data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'branchite'
_chemical_compound_source         'Botro di Lavajano, Monte Vaso, Pisa'
_chemical_formula_sum
 'C80 H136' 
_chemical_formula_weight          1097.88

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            'P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 
_cell_length_a                    11.4116(7)
_cell_length_b                    20.9688(12)
_cell_length_c                    7.4100(4)
_cell_angle_alpha                 93.947(2)
_cell_angle_beta                  100.734(2)
_cell_angle_gamma                 80.524(2)
_cell_volume                      1716.99(17)
_cell_formula_units_Z             1
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     9727
_cell_measurement_theta_min       2.80
_cell_measurement_theta_max       27.50
 
_exptl_crystal_description        'anhedral'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.062          
_exptl_crystal_F_000              616
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.10
_exptl_absorpt_coefficient_mu     0.059
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.992
_exptl_absorpt_correction_T_max   0.994
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_measurement_device_type   'Bruker Smart Breeze'
_diffrn_reflns_number             60143
_diffrn_reflns_av_unetI/netI      0.0226
_diffrn_reflns_av_R_equivalents   0.0241
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          1.839
_diffrn_reflns_theta_max          27.513
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.987
_diffrn_measured_fraction_theta_full  0.984
_diffrn_reflns_Laue_measured_fraction_max    0.987
_diffrn_reflns_Laue_measured_fraction_full   0.984
_diffrn_reflns_point_group_measured_fraction_max   0.960
_diffrn_reflns_point_group_measured_fraction_full  0.962
_reflns_number_total              15174
_reflns_number_gt                 13512
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.946
_reflns_Friedel_fraction_max      0.934
_reflns_Friedel_fraction_full     0.941
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection      'Apex3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement      'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_reduction       'Apex3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+0.0551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .

_chemical_absolute_configuration  unk
_refine_ls_number_reflns          15174
_refine_ls_number_parameters      1265
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0491
_refine_ls_R_factor_gt            0.0424
_refine_ls_wR_factor_ref          0.1154
_refine_ls_wR_factor_gt           0.1099
_refine_ls_goodness_of_fit_ref    1.037
_refine_ls_restrained_S_all       1.037
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C011 C 0.4898(2) 0.05336(11) 0.2159(3) 0.0560(5) Uani 1 1 d . . . . .
C021 C 0.4932(3) 0.01928(15) 0.3938(5) 0.0805(9) Uani 1 1 d . . . . .
C031 C 0.4157(4) 0.05598(17) 0.5222(4) 0.0824(9) Uani 1 1 d . . . . .
C041 C 0.4490(3) 0.12313(15) 0.5742(3) 0.0652(6) Uani 1 1 d . . . . .
C051 C 0.44028(17) 0.16408(10) 0.4054(2) 0.0433(4) Uani 1 1 d . . . . .
C061 C 0.50379(17) 0.22467(10) 0.4694(3) 0.0451(4) Uani 1 1 d . . . . .
C071 C 0.4459(3) 0.26962(14) 0.6122(3) 0.0622(6) Uani 1 1 d . . . . .
C081 C 0.5063(3) 0.32975(15) 0.6681(4) 0.0745(8) Uani 1 1 d . . . . .
C091 C 0.5348(2) 0.36095(13) 0.5065(4) 0.0691(7) Uani 1 1 d . . . . .
C101 C 0.6140(2) 0.31121(13) 0.4042(5) 0.0666(7) Uani 1 1 d . . . . .
C111 C 0.52611(17) 0.26516(10) 0.3147(3) 0.0459(4) Uani 1 1 d . . . . .
C121 C 0.5787(2) 0.22142(12) 0.1665(3) 0.0543(5) Uani 1 1 d . . . . .
C131 C 0.5143(2) 0.16396(11) 0.1030(3) 0.0484(4) Uani 1 1 d . . . . .
C141 C 0.51388(16) 0.12382(9) 0.2674(3) 0.0430(4) Uani 1 1 d . . . . .
C151 C 0.5913(3) 0.01725(16) 0.1203(6) 0.0824(9) Uani 1 1 d . . . . .
C161 C 0.3700(3) 0.04916(16) 0.0838(4) 0.0689(7) Uani 1 1 d . . . . .
C171 C 0.30583(18) 0.18313(13) 0.3234(3) 0.0517(5) Uani 1 1 d . . . . .
C181 C 0.4260(2) 0.37928(12) 0.3509(4) 0.0635(6) Uani 1 1 d . . . . .
C191 C 0.3107(3) 0.41410(18) 0.4128(5) 0.0826(9) Uani 1 1 d . . . . .
H2A1 H 0.579(3) 0.0160(17) 0.469(5) 0.078(9) Uiso 1 1 d . . . . .
H2B1 H 0.480(4) -0.021(2) 0.367(6) 0.101(12) Uiso 1 1 d . . . . .
H3A1 H 0.321(4) 0.061(2) 0.451(6) 0.102(12) Uiso 1 1 d . . . . .
H3B1 H 0.427(5) 0.029(3) 0.626(7) 0.129(16) Uiso 1 1 d . . . . .
H4A1 H 0.539(3) 0.1179(15) 0.635(4) 0.066(8) Uiso 1 1 d . . . . .
H4B1 H 0.400(3) 0.1478(17) 0.662(5) 0.080(9) Uiso 1 1 d . . . . .
H61 H 0.585(3) 0.2051(13) 0.532(4) 0.056(7) Uiso 1 1 d . . . . .
H7A1 H 0.451(4) 0.246(2) 0.728(6) 0.098(11) Uiso 1 1 d . . . . .
H7B1 H 0.362(3) 0.2844(14) -0.438(4) 0.058(7) Uiso 1 1 d . . . . .
H8A1 H 0.448(4) 0.360(2) -0.259(5) 0.092(11) Uiso 1 1 d . . . . .
H8B1 H 0.586(4) 0.3164(19) 0.747(5) 0.090(10) Uiso 1 1 d . . . . .
H91 H 0.572(3) 0.3968(17) -0.463(5) 0.075(8) Uiso 1 1 d . . . . .
H101 H 0.643(3) 0.3304(17) -0.678(5) 0.071(9) Uiso 1 1 d . . . . .
HA01 H 0.682(3) 0.2880(16) -0.510(4) 0.071(8) Uiso 1 1 d . . . . .
H121 H 0.577(2) 0.2457(14) -0.933(4) 0.056(7) Uiso 1 1 d . . . . .
HA21 H 0.666(3) 0.2062(15) 0.221(4) 0.070(8) Uiso 1 1 d . . . . .
H131 H 0.433(3) 0.1809(13) 0.048(4) 0.054(6) Uiso 1 1 d . . . . .
HA31 H 0.555(3) 0.1394(16) 0.011(5) 0.071(8) Uiso 1 1 d . . . . .
H141 H 0.595(2) 0.1188(12) 0.336(3) 0.046(6) Uiso 1 1 d . . . . .
H151 H 0.664(4) 0.026(2) 0.183(6) 0.099(12) Uiso 1 1 d . . . . .
HA51 H 0.592(4) 0.034(2) -0.009(7) 0.102(12) Uiso 1 1 d . . . . .
HB51 H 0.586(3) -0.026(2) 0.110(5) 0.081(9) Uiso 1 1 d . . . . .
H161 H 0.305(3) 0.0593(16) 0.146(5) 0.077(9) Uiso 1 1 d . . . . .
HA61 H 0.367(4) 0.009(2) 0.048(6) 0.096(11) Uiso 1 1 d . . . . .
HB61 H 0.363(4) 0.074(2) -0.020(6) 0.092(11) Uiso 1 1 d . . . . .
H171 H 0.272(3) 0.2150(18) 0.400(5) 0.081(9) Uiso 1 1 d . . . . .
HA71 H 0.264(3) 0.1454(16) 0.303(4) 0.068(8) Uiso 1 1 d . . . . .
HB71 H 0.295(2) 0.1991(13) 0.202(4) 0.060(7) Uiso 1 1 d . . . . .
H181 H 0.452(3) 0.4076(15) 0.277(4) 0.062(7) Uiso 1 1 d . . . . .
H191 H 0.252(4) 0.428(2) 0.316(6) 0.096(11) Uiso 1 1 d . . . . .
HA91 H 0.327(4) 0.449(2) 0.498(7) 0.113(13) Uiso 1 1 d . . . . .
HB91 H 0.267(5) 0.382(3) 0.475(7) 0.134(18) Uiso 1 1 d . . . . .
H201 H 0.339(3) 0.3013(13) 0.243(3) 0.052(6) Uiso 1 1 d . . . . .
HB01 H 0.412(2) 0.3201(12) 0.114(4) 0.052(6) Uiso 1 1 d . . . . .
C201 C 0.4128(2) 0.31447(11) 0.2393(3) 0.0520(5) Uani 1 1 d . . . . .
C012 C -0.0831(2) 0.11178(14) 0.7987(4) 0.0636(6) Uani 1 1 d . . . . .
C022 C -0.1063(3) 0.09122(16) 0.5935(4) 0.0723(7) Uani 1 1 d . . . . .
C032 C -0.0195(3) 0.11347(15) 0.4873(4) 0.0741(7) Uani 1 1 d . . . . .
C042 C -0.0256(3) 0.18648(13) 0.5033(3) 0.0597(5) Uani 1 1 d . . . . .
C052 C -0.00117(17) 0.21353(11) 0.7032(2) 0.0444(4) Uani 1 1 d . . . . .
C062 C -0.04173(18) 0.28833(11) 0.7018(3) 0.0499(5) Uani 1 1 d . . . . .
C072 C 0.0263(3) 0.32454(13) 0.5914(3) 0.0635(6) Uani 1 1 d . . . . .
C082 C -0.0157(4) 0.39813(16) 0.5928(5) 0.0859(10) Uani 1 1 d D . . . .
C092 C -0.0327(3) 0.42615(15) 0.7838(5) 0.0841(9) Uani 1 1 d . . . . .
C102 C -0.1200(3) 0.39179(17) 0.8549(6) 0.0875(10) Uani 1 1 d . . . . .
C112 C -0.04833(19) 0.32377(13) 0.8921(3) 0.0587(6) Uani 1 1 d . . . . .
C122 C -0.1095(3) 0.28694(18) 0.0094(4) 0.0745(8) Uani 1 1 d . . . . .
C132 C -0.0666(2) 0.21515(17) 0.0112(3) 0.0688(8) Uani 1 1 d . . . . .
C142 C -0.08275(18) 0.18554(12) 0.8147(3) 0.0509(5) Uani 1 1 d . . . . .
C152 C -0.1901(3) 0.0966(3) 0.8804(6) 0.0887(10) Uani 1 1 d . . . . .
C162 C 0.0313(3) 0.0707(2) 0.8993(6) 0.0851(10) Uani 1 1 d . . . . .
C172 C 0.13480(19) 0.19562(13) 0.7784(3) 0.0533(5) Uani 1 1 d . . . . .
C182 C 0.0802(3) 0.41102(14) 0.9344(4) 0.0702(7) Uani 1 1 d . . . . .
C192 C 0.1979(3) 0.42220(19) 0.8850(5) 0.0803(8) Uani 1 1 d . . . . .
C202 C 0.0761(2) 0.34141(13) 0.9885(3) 0.0574(5) Uani 1 1 d . . . . .
H2A2 H -0.186(3) 0.1098(17) 0.542(5) 0.078(9) Uiso 1 1 d . . . . .
H2B2 H -0.106(3) 0.0449(19) 0.584(5) 0.082(10) Uiso 1 1 d . . . . .
H3A2 H -0.041(3) 0.1007(16) 0.356(5) 0.077(9) Uiso 1 1 d . . . . .
H3B2 H 0.060(5) 0.092(2) 0.525(6) 0.115(15) Uiso 1 1 d . . . . .
H4A2 H 0.024(2) 0.2016(13) 0.433(4) 0.056(7) Uiso 1 1 d . . . . .
H4B2 H -0.106(3) 0.2046(15) 0.453(4) 0.066(8) Uiso 1 1 d . . . . .
H62 H -0.121(3) 0.2905(14) 0.646(4) 0.060(7) Uiso 1 1 d . . . . .
H7A2 H 0.113(3) 0.3190(15) 0.650(4) 0.068(8) Uiso 1 1 d . . . . .
H7B2 H 0.018(3) 0.3099(17) 0.469(5) 0.077(9) Uiso 1 1 d . . . . .
H8A2 H 0.049(3) 0.422(2) 0.544(6) 0.115(14) Uiso 1 1 d D . . . .
H8B2 H -0.088(5) 0.406(2) 0.528(7) 0.120(15) Uiso 1 1 d . . . . .
H92 H -0.055(3) 0.4735(18) 0.786(5) 0.077(9) Uiso 1 1 d . . . . .
H102 H -0.190(3) 0.3871(16) 0.766(5) 0.076(9) Uiso 1 1 d . . . . .
H122 H -0.194(3) 0.2951(17) -0.048(5) 0.077(9) Uiso 1 1 d . . . . .
HA22 H -0.092(3) 0.3053(19) 0.140(6) 0.093(11) Uiso 1 1 d . . . . .
H132 H 0.023(3) 0.2059(14) 0.068(4) 0.060(7) Uiso 1 1 d . . . . .
HA32 H -0.105(4) 0.192(2) 0.077(7) 0.113(13) Uiso 1 1 d . . . . .
H142 H -0.162(2) 0.2044(12) 0.759(3) 0.048(6) Uiso 1 1 d . . . . .
H152 H -0.195(4) 0.058(2) 0.855(6) 0.098(13) Uiso 1 1 d . . . . .
HA52 H -0.180(3) 0.1039(18) 1.017(6) 0.088(10) Uiso 1 1 d . . . . .
HB52 H -0.274(5) 0.129(2) 0.824(7) 0.122(14) Uiso 1 1 d . . . . .
H162 H 0.018(4) 0.025(2) 0.889(6) 0.104(12) Uiso 1 1 d . . . . .
HA62 H 0.050(4) 0.0816(19) 1.015(6) 0.089(12) Uiso 1 1 d . . . . .
HB62 H 0.098(4) 0.0702(18) 0.836(5) 0.086(10) Uiso 1 1 d . . . . .
H172 H 0.163(3) 0.1500(18) 0.756(4) 0.075(9) Uiso 1 1 d . . . . .
HA72 H 0.178(3) 0.2190(15) 0.722(4) 0.066(8) Uiso 1 1 d . . . . .
HB72 H 0.155(3) 0.2030(14) 0.913(4) 0.062(7) Uiso 1 1 d . . . . .
H182 H 0.060(3) 0.4401(16) 1.032(4) 0.071(8) Uiso 1 1 d . . . . .
H192 H 0.219(3) 0.3921(18) 0.792(5) 0.073(9) Uiso 1 1 d . . . . .
HA92 H 0.188(4) 0.464(3) 0.836(7) 0.121(15) Uiso 1 1 d . . . . .
HB92 H 0.261(4) 0.416(2) 0.995(6) 0.105(12) Uiso 1 1 d . . . . .
H202 H 0.147(3) 0.3089(13) 0.953(4) 0.055(7) Uiso 1 1 d . . . . .
HB02 H -0.147(5) 0.412(3) 0.978(7) 0.131(16) Uiso 1 1 d . . . . .
HC02 H 0.079(3) 0.3417(13) 0.117(4) 0.059(7) Uiso 1 1 d . . . . .
C013 C -0.00888(19) 0.61572(11) 0.4399(3) 0.0515(5) Uani 1 1 d . . . . .
C023 C -0.0118(3) 0.57948(13) 0.2525(4) 0.0659(6) Uani 1 1 d . . . . .
C033 C 0.0708(4) 0.60019(14) 0.1378(5) 0.0770(8) Uani 1 1 d . . . . .
C043 C 0.0416(3) 0.67269(13) 0.1067(4) 0.0667(7) Uani 1 1 d . . . . .
C053 C 0.04767(18) 0.71492(10) 0.2867(3) 0.0438(4) Uani 1 1 d . . . . .
C063 C -0.01309(19) 0.78534(10) 0.2381(3) 0.0467(4) Uani 1 1 d . . . . .
C073 C 0.0506(3) 0.81781(14) 0.1115(4) 0.0705(7) Uani 1 1 d . . . . .
C083 C -0.0081(5) 0.88781(16) 0.0723(5) 0.0874(10) Uani 1 1 d . . . . .
C093 C -0.0388(3) 0.92727(13) 0.2427(4) 0.0723(7) Uani 1 1 d . . . . .
C103 C -0.1214(2) 0.89296(13) 0.3257(5) 0.0682(6) Uani 1 1 d . . . . .
C113 C -0.03660(18) 0.83244(10) 0.4031(3) 0.0473(4) Uani 1 1 d . . . . .
C123 C -0.0951(2) 0.80056(12) 0.5352(4) 0.0605(6) Uani 1 1 d . . . . .
C133 C -0.0343(2) 0.73263(12) 0.5839(3) 0.0559(5) Uani 1 1 d . . . . .
C143 C -0.03047(16) 0.68957(10) 0.4090(3) 0.0410(4) Uani 1 1 d . . . . .
C153 C -0.1144(3) 0.59929(16) 0.5201(5) 0.0741(7) Uani 1 1 d . . . . .
C163 C 0.1076(3) 0.59161(17) 0.5709(5) 0.0757(7) Uani 1 1 d . . . . .
C173 C 0.1813(2) 0.71092(14) 0.3801(4) 0.0619(6) Uani 1 1 d . . . . .
C183 C 0.0669(3) 0.92801(13) 0.4019(4) 0.0693(6) Uani 1 1 d . . . . .
C193 C 0.1844(4) 0.9424(2) 0.3604(8) 0.0986(12) Uani 1 1 d . . . . .
C203 C 0.0761(2) 0.86268(12) 0.4948(3) 0.0578(5) Uani 1 1 d . . . . .
H2A3 H 0.006(3) 0.5326(18) 0.274(4) 0.075(9) Uiso 1 1 d . . . . .
H2B3 H -0.092(3) 0.5889(16) 0.182(5) 0.071(8) Uiso 1 1 d . . . . .
H3A3 H 0.047(4) 0.575(2) 0.007(6) 0.108(13) Uiso 1 1 d . . . . .
H3B3 H 0.157(4) 0.588(2) 0.207(5) 0.095(11) Uiso 1 1 d . . . . .
H4A3 H 0.095(3) 0.6833(16) 0.034(5) 0.074(8) Uiso 1 1 d . . . . .
H4B3 H -0.037(3) 0.6799(13) 0.048(4) 0.049(6) Uiso 1 1 d . . . . .
H63 H -0.092(2) 0.7787(11) 0.172(3) 0.040(5) Uiso 1 1 d . . . . .
H7A3 H 0.046(3) 0.7929(19) -0.008(6) 0.093(11) Uiso 1 1 d . . . . .
H7B3 H 0.143(4) 0.8205(19) 0.185(5) 0.092(11) Uiso 1 1 d . . . . .
H8A3 H 0.042(4) 0.908(2) 0.018(6) 0.093(11) Uiso 1 1 d . . . . .
H8B3 H -0.083(5) 0.889(3) -0.015(8) 0.123(16) Uiso 1 1 d . . . . .
H93 H -0.077(3) 0.9712(19) 0.207(5) 0.083(9) Uiso 1 1 d . . . . .
H103 H -0.187(3) 0.8815(17) 0.247(5) 0.076(9) Uiso 1 1 d . . . . .
HA03 H -0.148(3) 0.9198(16) 0.423(5) 0.069(8) Uiso 1 1 d . . . . .
H123 H -0.099(3) 0.8271(19) 0.637(5) 0.087(10) Uiso 1 1 d . . . . .
HA23 H -0.183(3) 0.7983(16) 0.470(5) 0.075(9) Uiso 1 1 d . . . . .
H133 H 0.050(3) 0.7304(15) 0.646(4) 0.065(7) Uiso 1 1 d . . . . .
HA33 H -0.079(3) 0.7183(17) 0.660(5) 0.081(9) Uiso 1 1 d . . . . .
H143 H -0.110(2) 0.6954(10) 0.338(3) 0.036(5) Uiso 1 1 d . . . . .
HA53 H -0.111(3) 0.553(2) 0.512(5) 0.088(10) Uiso 1 1 d . . . . .
HB53 H -0.111(3) 0.6178(17) 0.650(5) 0.081(9) Uiso 1 1 d . . . . .
HC53 H -0.196(5) 0.621(2) 0.455(7) 0.120(15) Uiso 1 1 d . . . . .
H163 H 0.173(3) 0.5904(15) 0.525(4) 0.066(8) Uiso 1 1 d . . . . .
HA63 H 0.122(4) 0.613(2) 0.677(6) 0.096(12) Uiso 1 1 d . . . . .
HB63 H 0.105(4) 0.547(2) 0.612(6) 0.099(11) Uiso 1 1 d . . . . .
H173 H 0.222(3) 0.7344(16) 0.314(4) 0.071(8) Uiso 1 1 d . . . . .
HA73 H 0.187(3) 0.7296(15) 0.510(4) 0.070(8) Uiso 1 1 d . . . . .
HB73 H 0.223(3) 0.668(2) 0.386(5) 0.086(10) Uiso 1 1 d . . . . .
H183 H 0.034(3) 0.9605(15) 0.488(4) 0.061(7) Uiso 1 1 d . . . . .
H193 H 0.162(4) 0.979(2) 0.295(6) 0.104(12) Uiso 1 1 d . . . . .
HA93 H 0.241(5) 0.947(3) 0.488(8) 0.135(17) Uiso 1 1 d . . . . .
HB93 H 0.208(6) 0.912(3) 0.261(9) 0.15(2) Uiso 1 1 d . . . . .
H203 H 0.146(3) 0.8358(16) 0.477(4) 0.069(8) Uiso 1 1 d . . . . .
HB03 H 0.077(3) 0.8715(16) 0.630(5) 0.078(9) Uiso 1 1 d . . . . .
C014 C 0.5268(2) 0.81550(12) -0.2576(3) 0.0574(5) Uani 1 1 d . . . . .
C024 C 0.4244(3) 0.85770(14) -0.1769(4) 0.0686(6) Uani 1 1 d . . . . .
C034 C 0.4157(4) 0.83992(14) 0.0142(4) 0.0753(8) Uani 1 1 d . . . . .
C044 C 0.4004(3) 0.76921(13) 0.0174(4) 0.0660(7) Uani 1 1 d . . . . .
C054 C 0.50208(18) 0.72136(10) -0.0522(3) 0.0455(4) Uani 1 1 d . . . . .
C064 C 0.46158(17) 0.65312(10) -0.0829(3) 0.0482(4) Uani 1 1 d . . . . .
C074 C 0.4434(3) 0.62412(13) 0.0928(5) 0.0698(7) Uani 1 1 d . . . . .
C084 C 0.4062(3) 0.55655(15) 0.0584(7) 0.0877(11) Uani 1 1 d . . . . .
C094 C 0.4799(2) 0.51241(14) -0.0647(5) 0.0742(8) Uani 1 1 d . . . . .
C104 C 0.4677(3) 0.54496(14) -0.2450(5) 0.0738(8) Uani 1 1 d . . . . .
C114 C 0.53878(18) 0.60159(11) -0.1910(3) 0.0499(5) Uani 1 1 d . . . . .
C124 C 0.5650(3) 0.63026(14) -0.3600(3) 0.0659(6) Uani 1 1 d . . . . .
C134 C 0.6092(2) 0.69492(13) -0.3239(3) 0.0614(6) Uani 1 1 d . . . . .
C144 C 0.51482(19) 0.74325(11) -0.2424(3) 0.0480(4) Uani 1 1 d . . . . .
C154 C 0.6494(3) 0.83379(18) -0.1662(5) 0.0781(8) Uani 1 1 d . . . . .
C164 C 0.5080(5) 0.8309(2) -0.4628(4) 0.0885(10) Uani 1 1 d . . . . .
C174 C 0.6180(2) 0.72129(13) 0.0921(3) 0.0585(5) Uani 1 1 d . . . . .
C184 C 0.6175(2) 0.50455(13) 0.0003(4) 0.0644(6) Uani 1 1 d . . . . .
C194 C 0.6666(4) 0.4899(2) 0.1986(6) 0.0893(9) Uani 1 1 d . . . . .
C204 C 0.65226(18) 0.56660(12) -0.0646(4) 0.0554(5) Uani 1 1 d . . . . .
H2A4 H 0.435(3) 0.9045(18) -0.175(5) 0.076(9) Uiso 1 1 d . . . . .
H2B4 H 0.352(4) 0.8529(19) -0.258(6) 0.092(11) Uiso 1 1 d . . . . .
H3A4 H 0.346(3) 0.8679(18) 0.043(5) 0.082(9) Uiso 1 1 d . . . . .
H3B4 H 0.487(4) 0.8493(18) 0.104(5) 0.089(11) Uiso 1 1 d . . . . .
H4A4 H 0.390(3) 0.7577(15) 0.146(4) 0.066(8) Uiso 1 1 d . . . . .
H4B4 H 0.329(3) 0.7630(16) -0.053(5) 0.070(8) Uiso 1 1 d . . . . .
H64 H 0.389(3) 0.6585(13) -0.157(4) 0.054(6) Uiso 1 1 d . . . . .
H7A4 H 0.525(4) 0.6221(17) 0.186(5) 0.084(10) Uiso 1 1 d . . . . .
H7B4 H 0.382(4) 0.6516(19) 0.151(5) 0.095(11) Uiso 1 1 d . . . . .
H8A4 H 0.325(4) 0.5599(18) 0.002(5) 0.083(10) Uiso 1 1 d . . . . .
H8B4 H 0.410(4) 0.536(2) 0.175(6) 0.095(12) Uiso 1 1 d . . . . .
H94 H 0.457(3) 0.4712(19) -0.071(5) 0.084(9) Uiso 1 1 d . . . . .
H104 H 0.389(3) 0.5589(17) -0.300(5) 0.081(9) Uiso 1 1 d . . . . .
HA04 H 0.509(3) 0.5172(19) -0.350(5) 0.087(10) Uiso 1 1 d . . . . .
H124 H 0.617(3) 0.6006(19) -0.406(5) 0.085(10) Uiso 1 1 d . . . . .
HA24 H 0.487(3) 0.6357(17) -0.453(5) 0.082(10) Uiso 1 1 d . . . . .
H134 H 0.622(3) 0.7095(16) -0.443(5) 0.073(8) Uiso 1 1 d . . . . .
HA34 H 0.696(3) 0.6860(16) -0.238(4) 0.073(8) Uiso 1 1 d . . . . .
H144 H 0.441(3) 0.7380(12) -0.317(4) 0.051(6) Uiso 1 1 d . . . . .
H154 H 0.660(3) 0.8370(15) -0.040(5) 0.070(8) Uiso 1 1 d . . . . .
HA54 H 0.658(3) 0.876(2) -0.209(5) 0.090(10) Uiso 1 1 d . . . . .
HB54 H 0.718(4) 0.801(2) -0.194(7) 0.115(14) Uiso 1 1 d . . . . .
H164 H 0.439(4) 0.8154(19) -0.525(6) 0.085(11) Uiso 1 1 d . . . . .
HA64 H 0.504(4) 0.873(3) -0.468(6) 0.110(14) Uiso 1 1 d . . . . .
HB64 H 0.573(4) 0.811(2) -0.531(6) 0.106(13) Uiso 1 1 d . . . . .
H174 H 0.633(3) 0.7638(15) 0.129(4) 0.067(8) Uiso 1 1 d . . . . .
HA74 H 0.618(3) 0.6998(17) 0.201(5) 0.079(9) Uiso 1 1 d . . . . .
HB74 H 0.685(3) 0.6993(15) 0.039(4) 0.066(8) Uiso 1 1 d . . . . .
H184 H 0.647(3) 0.4688(14) -0.081(4) 0.060(7) Uiso 1 1 d . . . . .
H194 H 0.642(4) 0.518(2) 0.274(6) 0.092(12) Uiso 1 1 d . . . . .
HA94 H 0.641(4) 0.450(3) 0.218(6) 0.115(14) Uiso 1 1 d . . . . .
HB94 H 0.767(4) 0.483(2) 0.208(6) 0.101(12) Uiso 1 1 d . . . . .
H204 H 0.717(3) 0.5579(16) -0.131(4) 0.075(8) Uiso 1 1 d . . . . .
HB04 H 0.681(2) 0.5948(14) 0.045(4) 0.057(6) Uiso 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C011 C021 1.533(4) . ?
C011 C151 1.536(4) . ?
C011 C161 1.538(4) . ?
C011 C141 1.556(3) . ?
C021 C031 1.506(6) . ?
C021 H2A1 1.03(4) . ?
C021 H2B1 0.89(5) . ?
C031 C041 1.524(4) . ?
C031 H3A1 1.10(4) . ?
C031 H3B1 0.96(6) . ?
C041 C051 1.544(3) . ?
C041 H4A1 1.03(3) . ?
C041 H4B1 1.00(4) . ?
C051 C171 1.539(3) . ?
C051 C141 1.559(3) . ?
C051 C061 1.567(3) . ?
C061 C071 1.537(3) . ?
C061 C111 1.553(3) . ?
C061 H61 0.99(3) . ?
C071 C081 1.531(4) . ?
C071 H7A1 1.00(4) . ?
C071 H7B1 0.96(3) 1_556 ?
C081 H8A1 1.04(4) 1_556 ?
C081 C091 1.513(5) . ?
C081 H8B1 1.00(4) . ?
C091 C101 1.522(4) . ?
C091 C181 1.545(4) . ?
C091 H91 0.92(4) 1_556 ?
C101 C111 1.536(3) . ?
C101 H101 0.89(4) 1_556 ?
C101 HA01 0.99(3) 1_556 ?
C111 C121 1.528(3) . ?
C111 C201 1.557(3) . ?
C121 C131 1.516(3) . ?
C121 HA21 1.01(3) . ?
C121 H121 0.92(3) 1_556 ?
C131 C141 1.529(3) . ?
C131 H131 0.96(3) . ?
C131 HA31 0.97(3) . ?
C141 H141 0.96(3) . ?
C151 H151 0.92(5) . ?
C151 HA51 1.05(5) . ?
C151 HB51 0.92(4) . ?
C161 H161 0.93(4) . ?
C161 HA61 0.88(5) . ?
C161 HB61 0.94(4) . ?
C171 H171 0.93(4) . ?
C171 HA71 0.98(3) . ?
C171 HB71 0.96(3) . ?
C181 C191 1.530(4) . ?
C181 C201 1.556(3) . ?
C181 H181 0.95(3) . ?
C191 H191 0.91(5) . ?
C191 HA91 0.94(5) . ?
C191 HB91 1.07(6) . ?
C201 H201 0.94(3) . ?
C201 HB01 0.94(3) . ?
C012 C162 1.536(4) . ?
C012 C022 1.538(4) . ?
C012 C142 1.544(4) . ?
C012 C152 1.545(4) . ?
C022 C032 1.520(5) . ?
C022 H2A2 0.95(4) . ?
C022 H2B2 0.97(4) . ?
C032 C042 1.518(4) . ?
C032 H3A2 0.99(4) . ?
C032 H3B2 0.95(5) . ?
C042 C052 1.541(3) . ?
C042 H4A2 0.94(3) . ?
C042 H4B2 0.95(3) . ?
C052 C172 1.541(3) . ?
C052 C142 1.558(3) . ?
C052 C062 1.561(3) . ?
C062 C072 1.538(4) . ?
C062 C112 1.557(3) . ?
C062 H62 0.91(3) . ?
C072 C082 1.539(4) . ?
C072 H7A2 1.00(3) . ?
C072 H7B2 0.93(4) . ?
C082 C092 1.528(5) . ?
C082 H8A2 1.08(3) . ?
C082 H8B2 0.87(5) . ?
C092 C102 1.508(6) . ?
C092 C182 1.545(4) . ?
C092 H92 0.98(4) . ?
C102 C112 1.538(4) . ?
C102 H102 0.95(4) . ?
C102 HB02 1.06(5) . ?
C112 C122 1.528(4) 1_556 ?
C112 C202 1.556(3) . ?
C122 C132 1.504(5) . ?
C122 H122 0.97(4) . ?
C122 HA22 1.02(4) . ?
C132 C142 1.534(3) 1_554 ?
C132 H132 1.02(3) . ?
C132 HA32 0.91(5) . ?
C142 H142 0.95(3) . ?
C152 H152 0.84(5) . ?
C152 HA52 1.00(4) . ?
C152 HB52 1.11(5) . ?
C162 H162 0.99(5) . ?
C162 HA62 0.87(4) . ?
C162 HB62 0.96(4) . ?
C172 H172 0.97(4) . ?
C172 HA72 0.92(3) . ?
C172 HB72 0.98(3) . ?
C182 C192 1.513(5) . ?
C182 C202 1.550(4) . ?
C182 H182 0.95(3) . ?
C192 H192 0.94(4) . ?
C192 HA92 0.96(5) . ?
C192 HB92 0.98(5) . ?
C202 H202 1.03(3) . ?
C202 HC02 0.95(3) 1_556 ?
C013 C163 1.527(4) . ?
C013 C023 1.534(4) . ?
C013 C153 1.534(3) . ?
C013 C143 1.553(3) . ?
C023 C033 1.511(4) . ?
C023 H2A3 0.99(4) . ?
C023 H2B3 0.96(4) . ?
C033 C043 1.526(4) . ?
C033 H3A3 1.08(5) . ?
C033 H3B3 1.03(4) . ?
C043 C053 1.547(3) . ?
C043 H4A3 0.94(3) . ?
C043 H4B3 0.91(3) . ?
C053 C173 1.544(3) . ?
C053 C143 1.557(3) . ?
C053 C063 1.560(3) . ?
C063 C073 1.542(3) . ?
C063 C113 1.553(3) . ?
C063 H63 0.97(2) . ?
C073 C083 1.533(5) . ?
C073 H7A3 1.00(4) . ?
C073 H7B3 1.10(4) . ?
C083 C093 1.525(5) . ?
C083 H8A3 0.92(4) . ?
C083 H8B3 0.97(6) . ?
C093 C103 1.511(4) . ?
C093 C183 1.523(4) . ?
C093 H93 0.98(4) . ?
C103 C113 1.538(3) . ?
C103 H103 0.92(4) . ?
C103 HA03 0.95(3) . ?
C113 C123 1.527(3) . ?
C113 C203 1.549(3) . ?
C123 C133 1.514(4) . ?
C123 H123 0.91(4) . ?
C123 HA23 1.04(4) . ?
C133 C143 1.530(3) . ?
C133 H133 0.98(3) . ?
C133 HA33 0.92(4) . ?
C143 H143 0.95(2) . ?
C153 HA53 0.97(4) . ?
C153 HB53 1.01(4) . ?
C153 HC53 1.01(5) . ?
C163 H163 0.87(3) . ?
C163 HA63 0.88(5) . ?
C163 HB63 1.01(4) . ?
C173 H173 0.94(3) . ?
C173 HA73 1.01(3) . ?
C173 HB73 0.95(4) . ?
C183 C193 1.511(5) . ?
C183 C203 1.555(4) . ?
C183 H183 0.98(3) . ?
C193 H193 0.92(5) . ?
C193 HA93 1.05(6) . ?
C193 HB93 0.98(7) . ?
C203 H203 0.93(3) . ?
C203 HB03 1.00(4) . ?
C014 C154 1.533(4) . ?
C014 C024 1.534(4) . ?
C014 C164 1.545(4) . ?
C014 C144 1.557(3) . ?
C024 C034 1.514(4) . ?
C024 H2A4 1.01(4) . ?
C024 H2B4 0.95(4) . ?
C034 C044 1.524(4) . ?
C034 H3A4 0.95(4) . ?
C034 H3B4 0.99(4) . ?
C044 C054 1.545(3) . ?
C044 H4A4 1.03(3) . ?
C044 H4B4 0.91(4) . ?
C054 C174 1.539(3) . ?
C054 C144 1.551(3) . ?
C054 C064 1.564(3) . ?
C064 C074 1.536(4) . ?
C064 C114 1.554(3) . ?
C064 H64 0.90(3) . ?
C074 C084 1.536(4) . ?
C074 H7A4 1.05(4) . ?
C074 H7B4 0.97(4) . ?
C084 C094 1.520(4) . ?
C084 H8A4 0.94(4) . ?
C084 H8B4 0.98(4) . ?
C094 C104 1.515(5) . ?
C094 C184 1.538(4) . ?
C094 H94 0.94(4) . ?
C104 C114 1.536(3) . ?
C104 H104 0.93(4) . ?
C104 HA04 1.07(4) . ?
C114 C124 1.523(4) . ?
C114 C204 1.557(3) . ?
C124 C134 1.513(4) . ?
C124 H124 0.89(4) . ?
C124 HA24 1.01(4) . ?
C134 C144 1.533(3) . ?
C134 H134 0.99(3) . ?
C134 HA34 1.07(3) . ?
C144 H144 0.93(3) . ?
C154 H154 0.92(3) . ?
C154 HA54 1.00(4) . ?
C154 HB54 0.99(5) . ?
C164 H164 0.93(4) . ?
C164 HA64 0.87(5) . ?
C164 HB64 1.00(5) . ?
C174 H174 0.95(3) . ?
C174 HA74 0.95(4) . ?
C174 HB74 0.96(3) . ?
C184 C194 1.506(5) . ?
C184 C204 1.552(4) . ?
C184 H184 0.99(3) . ?
C194 H194 0.83(4) . ?
C194 HA94 0.96(5) . ?
C194 HB94 1.12(5) . ?
C204 H204 0.95(3) . ?
C204 HB04 1.01(3) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C021 C011 C151 108.2(3) . . ?
C021 C011 C161 110.3(2) . . ?
C151 C011 C161 107.1(2) . . ?
C021 C011 C141 108.3(2) . . ?
C151 C011 C141 109.0(2) . . ?
C161 C011 C141 113.8(2) . . ?
C031 C021 C011 114.7(3) . . ?
C031 C021 H2A1 103.6(19) . . ?
C011 C021 H2A1 108.3(19) . . ?
C031 C021 H2B1 114(3) . . ?
C011 C021 H2B1 110(3) . . ?
H2A1 C021 H2B1 106(3) . . ?
C021 C031 C041 111.5(3) . . ?
C021 C031 H3A1 108(2) . . ?
C041 C031 H3A1 109(2) . . ?
C021 C031 H3B1 105(3) . . ?
C041 C031 H3B1 113(3) . . ?
H3A1 C031 H3B1 109(4) . . ?
C031 C041 C051 112.9(2) . . ?
C031 C041 H4A1 108.3(17) . . ?
C051 C041 H4A1 104.6(17) . . ?
C031 C041 H4B1 113(2) . . ?
C051 C041 H4B1 109(2) . . ?
H4A1 C041 H4B1 109(3) . . ?
C171 C051 C041 108.00(18) . . ?
C171 C051 C141 113.08(15) . . ?
C041 C051 C141 108.59(19) . . ?
C171 C051 C061 112.12(18) . . ?
C041 C051 C061 108.45(16) . . ?
C141 C051 C061 106.48(15) . . ?
C071 C061 C111 109.88(19) . . ?
C071 C061 C051 114.19(18) . . ?
C111 C061 C051 116.31(15) . . ?
C071 C061 H61 106.8(16) . . ?
C111 C061 H61 105.9(16) . . ?
C051 C061 H61 102.7(16) . . ?
C081 C071 C061 113.5(2) . . ?
C081 C071 H7A1 107(2) . . ?
C061 C071 H7A1 110(2) . . ?
C081 C071 H7B1 107.3(17) . 1_556 ?
C061 C071 H7B1 109.3(17) . 1_556 ?
H7A1 C071 H7B1 110(3) . 1_556 ?
H8A1 C081 C091 114(2) 1_556 . ?
H8A1 C081 C071 105(2) 1_556 . ?
C091 C081 C071 113.1(2) . . ?
H8A1 C081 H8B1 111(3) 1_556 . ?
C091 C081 H8B1 105(2) . . ?
C071 C081 H8B1 109(2) . . ?
C081 C091 C101 109.2(2) . . ?
C081 C091 C181 115.1(2) . . ?
C101 C091 C181 100.3(2) . . ?
C081 C091 H91 115(2) . 1_556 ?
C101 C091 H91 109(2) . 1_556 ?
C181 C091 H91 108(2) . 1_556 ?
C091 C101 C111 102.46(19) . . ?
C091 C101 H101 110(2) . 1_556 ?
C111 C101 H101 113(2) . 1_556 ?
C091 C101 HA01 111.2(18) . 1_556 ?
C111 C101 HA01 110.7(19) . 1_556 ?
H101 C101 HA01 109(3) 1_556 1_556 ?
C121 C111 C101 110.50(19) . . ?
C121 C111 C061 111.00(17) . . ?
C101 C111 C061 107.46(19) . . ?
C121 C111 C201 114.13(18) . . ?
C101 C111 C201 100.83(18) . . ?
C061 C111 C201 112.28(17) . . ?
C131 C121 C111 114.32(17) . . ?
C131 C121 HA21 110.3(18) . . ?
C111 C121 HA21 106.1(18) . . ?
C131 C121 H121 109.3(17) . 1_556 ?
C111 C121 H121 109.0(17) . 1_556 ?
HA21 C121 H121 108(2) . 1_556 ?
C121 C131 C141 109.87(18) . . ?
C121 C131 H131 107.2(16) . . ?
C141 C131 H131 110.1(15) . . ?
C121 C131 HA31 107.5(19) . . ?
C141 C131 HA31 112.4(19) . . ?
H131 C131 HA31 110(2) . . ?
C131 C141 C011 114.43(17) . . ?
C131 C141 C051 110.50(16) . . ?
C011 C141 C051 117.54(16) . . ?
C131 C141 H141 106.1(14) . . ?
C011 C141 H141 104.3(14) . . ?
C051 C141 H141 102.3(14) . . ?
C011 C151 H151 110(3) . . ?
C011 C151 HA51 115(2) . . ?
H151 C151 HA51 100(3) . . ?
C011 C151 HB51 109(2) . . ?
H151 C151 HB51 113(3) . . ?
HA51 C151 HB51 109(3) . . ?
C011 C161 H161 111(2) . . ?
C011 C161 HA61 109(3) . . ?
H161 C161 HA61 102(3) . . ?
C011 C161 HB61 111(2) . . ?
H161 C161 HB61 114(3) . . ?
HA61 C161 HB61 109(4) . . ?
C051 C171 H171 108(2) . . ?
C051 C171 HA71 111.4(18) . . ?
H171 C171 HA71 113(3) . . ?
C051 C171 HB71 111.8(16) . . ?
H171 C171 HB71 109(3) . . ?
HA71 C171 HB71 103(2) . . ?
C191 C181 C091 115.6(3) . . ?
C191 C181 C201 114.9(2) . . ?
C091 C181 C201 103.90(19) . . ?
C191 C181 H181 108.2(18) . . ?
C091 C181 H181 105.2(18) . . ?
C201 C181 H181 108.4(18) . . ?
C181 C191 H191 112(3) . . ?
C181 C191 HA91 111(3) . . ?
H191 C191 HA91 111(4) . . ?
C181 C191 HB91 112(3) . . ?
H191 C191 HB91 102(4) . . ?
HA91 C191 HB91 108(4) . . ?
C181 C201 C111 106.61(18) . . ?
C181 C201 H201 111.4(16) . . ?
C111 C201 H201 114.8(16) . . ?
C181 C201 HB01 109.9(16) . . ?
C111 C201 HB01 108.6(16) . . ?
H201 C201 HB01 106(2) . . ?
C162 C012 C022 110.4(3) . . ?
C162 C012 C142 115.2(2) . . ?
C022 C012 C142 108.3(2) . . ?
C162 C012 C152 106.9(3) . . ?
C022 C012 C152 106.9(3) . . ?
C142 C012 C152 108.9(3) . . ?
C032 C022 C012 112.9(2) . . ?
C032 C022 H2A2 108(2) . . ?
C012 C022 H2A2 108(2) . . ?
C032 C022 H2B2 114(2) . . ?
C012 C022 H2B2 108(2) . . ?
H2A2 C022 H2B2 105(3) . . ?
C042 C032 C022 111.5(2) . . ?
C042 C032 H3A2 108(2) . . ?
C022 C032 H3A2 109(2) . . ?
C042 C032 H3B2 112(3) . . ?
C022 C032 H3B2 111(3) . . ?
H3A2 C032 H3B2 105(3) . . ?
C032 C042 C052 113.7(2) . . ?
C032 C042 H4A2 112.9(17) . . ?
C052 C042 H4A2 110.5(16) . . ?
C032 C042 H4B2 106.9(19) . . ?
C052 C042 H4B2 106.2(18) . . ?
H4A2 C042 H4B2 106(2) . . ?
C172 C052 C042 107.94(18) . . ?
C172 C052 C142 113.42(16) . . ?
C042 C052 C142 108.45(18) . . ?
C172 C052 C062 111.79(18) . . ?
C042 C052 C062 107.98(16) . . ?
C142 C052 C062 107.08(16) . . ?
C072 C062 C112 109.7(2) . . ?
C072 C062 C052 114.69(18) . . ?
C112 C062 C052 116.38(17) . . ?
C072 C062 H62 110.2(18) . . ?
C112 C062 H62 104.1(18) . . ?
C052 C062 H62 100.7(18) . . ?
C062 C072 C082 113.4(3) . . ?
C062 C072 H7A2 108.7(18) . . ?
C082 C072 H7A2 105.1(18) . . ?
C062 C072 H7B2 112(2) . . ?
C082 C072 H7B2 107(2) . . ?
H7A2 C072 H7B2 111(3) . . ?
C092 C082 C072 112.4(3) . . ?
C092 C082 H8A2 109(2) . . ?
C072 C082 H8A2 110(2) . . ?
C092 C082 H8B2 103(3) . . ?
C072 C082 H8B2 109(3) . . ?
H8A2 C082 H8B2 113(4) . . ?
C102 C092 C082 109.6(3) . . ?
C102 C092 C182 100.4(3) . . ?
C082 C092 C182 114.1(3) . . ?
C102 C092 H92 114(2) . . ?
C082 C092 H92 112(2) . . ?
C182 C092 H92 106(2) . . ?
C092 C102 C112 103.2(2) . . ?
C092 C102 H102 113(2) . . ?
C112 C102 H102 108(2) . . ?
C092 C102 HB02 115(3) . . ?
C112 C102 HB02 109(3) . . ?
H102 C102 HB02 109(4) . . ?
C122 C112 C102 110.8(2) 1_556 . ?
C122 C112 C202 114.9(2) 1_556 . ?
C102 C112 C202 100.3(2) . . ?
C122 C112 C062 111.0(2) 1_556 . ?
C102 C112 C062 107.1(2) . . ?
C202 C112 C062 112.04(18) . . ?
C132 C122 C112 114.6(2) . 1_554 ?
C132 C122 H122 109(2) . . ?
C112 C122 H122 103(2) 1_554 . ?
C132 C122 HA22 108(2) . . ?
C112 C122 HA22 107(2) 1_554 . ?
H122 C122 HA22 114(3) . . ?
C122 C132 C142 110.4(2) . 1_554 ?
C122 C132 H132 110.3(17) . . ?
C142 C132 H132 108.1(16) 1_554 . ?
C122 C132 HA32 115(3) . . ?
C142 C132 HA32 107(3) 1_554 . ?
H132 C132 HA32 106(3) . . ?
C132 C142 C012 115.4(2) 1_556 . ?
C132 C142 C052 109.61(19) 1_556 . ?
C012 C142 C052 117.60(18) . . ?
C132 C142 H142 104.5(15) 1_556 . ?
C012 C142 H142 105.4(15) . . ?
C052 C142 H142 102.4(15) . . ?
C012 C152 H152 107(3) . . ?
C012 C152 HA52 114(2) . . ?
H152 C152 HA52 108(4) . . ?
C012 C152 HB52 110(3) . . ?
H152 C152 HB52 112(4) . . ?
HA52 C152 HB52 105(3) . . ?
C012 C162 H162 108(3) . . ?
C012 C162 HA62 114(3) . . ?
H162 C162 HA62 108(4) . . ?
C012 C162 HB62 111(2) . . ?
H162 C162 HB62 103(3) . . ?
HA62 C162 HB62 112(4) . . ?
C052 C172 H172 111(2) . . ?
C052 C172 HA72 110.2(19) . . ?
H172 C172 HA72 108(3) . . ?
C052 C172 HB72 112.6(17) . . ?
H172 C172 HB72 105(3) . . ?
HA72 C172 HB72 109(3) . . ?
C192 C182 C092 115.6(3) . . ?
C192 C182 C202 115.9(2) . . ?
C092 C182 C202 103.9(2) . . ?
C192 C182 H182 110.1(19) . . ?
C092 C182 H182 102.0(19) . . ?
C202 C182 H182 108.2(19) . . ?
C182 C192 H192 110(2) . . ?
C182 C192 HA92 110(3) . . ?
H192 C192 HA92 107(4) . . ?
C182 C192 HB92 109(2) . . ?
H192 C192 HB92 109(3) . . ?
HA92 C192 HB92 113(4) . . ?
C182 C202 C112 106.9(2) . . ?
C182 C202 H202 111.7(15) . . ?
C112 C202 H202 112.1(15) . . ?
C182 C202 HC02 108.5(17) . 1_556 ?
C112 C202 HC02 108.1(17) . 1_556 ?
H202 C202 HC02 109(2) . 1_556 ?
C163 C013 C023 110.5(2) . . ?
C163 C013 C153 107.7(3) . . ?
C023 C013 C153 106.8(2) . . ?
C163 C013 C143 114.5(2) . . ?
C023 C013 C143 108.54(18) . . ?
C153 C013 C143 108.56(19) . . ?
C033 C023 C013 113.7(2) . . ?
C033 C023 H2A3 112.3(19) . . ?
C013 C023 H2A3 108.0(19) . . ?
C033 C023 H2B3 105.6(19) . . ?
C013 C023 H2B3 108.7(19) . . ?
H2A3 C023 H2B3 108(3) . . ?
C023 C033 C043 111.3(2) . . ?
C023 C033 H3A3 103(2) . . ?
C043 C033 H3A3 108(2) . . ?
C023 C033 H3B3 107(2) . . ?
C043 C033 H3B3 111(2) . . ?
H3A3 C033 H3B3 116(3) . . ?
C033 C043 C053 113.6(2) . . ?
C033 C043 H4A3 108(2) . . ?
C053 C043 H4A3 111(2) . . ?
C033 C043 H4B3 105.8(17) . . ?
C053 C043 H4B3 106.5(17) . . ?
H4A3 C043 H4B3 112(3) . . ?
C173 C053 C043 108.4(2) . . ?
C173 C053 C143 112.54(17) . . ?
C043 C053 C143 108.03(18) . . ?
C173 C053 C063 112.73(18) . . ?
C043 C053 C063 108.31(18) . . ?
C143 C053 C063 106.69(15) . . ?
C073 C063 C113 109.21(18) . . ?
C073 C063 C053 113.99(19) . . ?
C113 C063 C053 116.10(16) . . ?
C073 C063 H63 108.7(13) . . ?
C113 C063 H63 106.0(13) . . ?
C053 C063 H63 102.0(14) . . ?
C083 C073 C063 112.8(3) . . ?
C083 C073 H7A3 108(2) . . ?
C063 C073 H7A3 109(2) . . ?
C083 C073 H7B3 106(2) . . ?
C063 C073 H7B3 107(2) . . ?
H7A3 C073 H7B3 115(3) . . ?
C093 C083 C073 113.6(2) . . ?
C093 C083 H8A3 110(3) . . ?
C073 C083 H8A3 109(3) . . ?
C093 C083 H8B3 107(3) . . ?
C073 C083 H8B3 111(3) . . ?
H8A3 C083 H8B3 106(4) . . ?
C103 C093 C183 101.0(2) . . ?
C103 C093 C083 108.0(3) . . ?
C183 C093 C083 114.6(3) . . ?
C103 C093 H93 112(2) . . ?
C183 C093 H93 112(2) . . ?
C083 C093 H93 109(2) . . ?
C093 C103 C113 102.6(2) . . ?
C093 C103 H103 116(2) . . ?
C113 C103 H103 111(2) . . ?
C093 C103 HA03 108.2(19) . . ?
C113 C103 HA03 110(2) . . ?
H103 C103 HA03 109(3) . . ?
C123 C113 C103 110.0(2) . . ?
C123 C113 C203 114.7(2) . . ?
C103 C113 C203 100.56(19) . . ?
C123 C113 C063 110.43(17) . . ?
C103 C113 C063 107.6(2) . . ?
C203 C113 C063 112.85(17) . . ?
C133 C123 C113 114.35(18) . . ?
C133 C123 H123 112(2) . . ?
C113 C123 H123 108(2) . . ?
C133 C123 HA23 108.2(19) . . ?
C113 C123 HA23 106.4(18) . . ?
H123 C123 HA23 107(3) . . ?
C123 C133 C143 110.10(19) . . ?
C123 C133 H133 113.4(18) . . ?
C143 C133 H133 105.5(17) . . ?
C123 C133 HA33 106(2) . . ?
C143 C133 HA33 112(2) . . ?
H133 C133 HA33 110(3) . . ?
C133 C143 C013 114.83(17) . . ?
C133 C143 C053 110.10(17) . . ?
C013 C143 C053 117.54(15) . . ?
C133 C143 H143 107.2(13) . . ?
C013 C143 H143 101.4(13) . . ?
C053 C143 H143 104.3(13) . . ?
C013 C153 HA53 108(2) . . ?
C013 C153 HB53 110(2) . . ?
HA53 C153 HB53 113(3) . . ?
C013 C153 HC53 113(3) . . ?
HA53 C153 HC53 110(4) . . ?
HB53 C153 HC53 103(3) . . ?
C013 C163 H163 114(2) . . ?
C013 C163 HA63 117(3) . . ?
H163 C163 HA63 104(4) . . ?
C013 C163 HB63 110(2) . . ?
H163 C163 HB63 109(3) . . ?
HA63 C163 HB63 101(4) . . ?
C053 C173 H173 110(2) . . ?
C053 C173 HA73 109.9(17) . . ?
H173 C173 HA73 109(3) . . ?
C053 C173 HB73 113(2) . . ?
H173 C173 HB73 107(3) . . ?
HA73 C173 HB73 108(3) . . ?
C193 C183 C093 117.8(3) . . ?
C193 C183 C203 114.9(3) . . ?
C093 C183 C203 104.1(2) . . ?
C193 C183 H183 111.5(17) . . ?
C093 C183 H183 102.7(17) . . ?
C203 C183 H183 104.2(17) . . ?
C183 C193 H193 104(3) . . ?
C183 C193 HA93 106(3) . . ?
H193 C193 HA93 115(4) . . ?
C183 C193 HB93 108(4) . . ?
H193 C193 HB93 98(5) . . ?
HA93 C193 HB93 123(5) . . ?
C113 C203 C183 106.6(2) . . ?
C113 C203 H203 111(2) . . ?
C183 C203 H203 110(2) . . ?
C113 C203 HB03 110.7(19) . . ?
C183 C203 HB03 108.8(19) . . ?
H203 C203 HB03 110(3) . . ?
C154 C014 C024 110.6(2) . . ?
C154 C014 C164 107.1(3) . . ?
C024 C014 C164 107.0(3) . . ?
C154 C014 C144 114.7(2) . . ?
C024 C014 C144 108.2(2) . . ?
C164 C014 C144 108.9(2) . . ?
C034 C024 C014 113.8(2) . . ?
C034 C024 H2A4 109.5(19) . . ?
C014 C024 H2A4 109.4(19) . . ?
C034 C024 H2B4 110(2) . . ?
C014 C024 H2B4 107(2) . . ?
H2A4 C024 H2B4 107(3) . . ?
C024 C034 C044 111.1(2) . . ?
C024 C034 H3A4 104(2) . . ?
C044 C034 H3A4 111(2) . . ?
C024 C034 H3B4 111(2) . . ?
C044 C034 H3B4 111(2) . . ?
H3A4 C034 H3B4 109(3) . . ?
C034 C044 C054 113.7(2) . . ?
C034 C044 H4A4 111.0(17) . . ?
C054 C044 H4A4 111.0(17) . . ?
C034 C044 H4B4 109(2) . . ?
C054 C044 H4B4 108(2) . . ?
H4A4 C044 H4B4 103(3) . . ?
C174 C054 C044 108.1(2) . . ?
C174 C054 C144 112.97(18) . . ?
C044 C054 C144 107.88(19) . . ?
C174 C054 C064 112.25(19) . . ?
C044 C054 C064 108.28(17) . . ?
C144 C054 C064 107.24(16) . . ?
C074 C064 C114 109.63(19) . . ?
C074 C064 C054 114.26(18) . . ?
C114 C064 C054 116.07(16) . . ?
C074 C064 H64 106.4(17) . . ?
C114 C064 H64 102.9(17) . . ?
C054 C064 H64 106.4(17) . . ?
C084 C074 C064 112.9(3) . . ?
C084 C074 H7A4 110(2) . . ?
C064 C074 H7A4 107.1(19) . . ?
C084 C074 H7B4 108(2) . . ?
C064 C074 H7B4 112(2) . . ?
H7A4 C074 H7B4 107(3) . . ?
C094 C084 C074 113.2(2) . . ?
C094 C084 H8A4 108(2) . . ?
C074 C084 H8A4 110(2) . . ?
C094 C084 H8B4 111(2) . . ?
C074 C084 H8B4 111(3) . . ?
H8A4 C084 H8B4 104(3) . . ?
C104 C094 C084 108.5(3) . . ?
C104 C094 C184 100.6(2) . . ?
C084 C094 C184 114.9(3) . . ?
C104 C094 H94 117(2) . . ?
C084 C094 H94 108(2) . . ?
C184 C094 H94 108(2) . . ?
C094 C104 C114 103.1(2) . . ?
C094 C104 H104 114(2) . . ?
C114 C104 H104 112(2) . . ?
C094 C104 HA04 116(2) . . ?
C114 C104 HA04 106(2) . . ?
H104 C104 HA04 105(3) . . ?
C124 C114 C104 111.2(2) . . ?
C124 C114 C064 110.81(19) . . ?
C104 C114 C064 107.31(18) . . ?
C124 C114 C204 114.58(19) . . ?
C104 C114 C204 100.0(2) . . ?
C064 C114 C204 112.22(17) . . ?
C134 C124 C114 114.52(18) . . ?
C134 C124 H124 112(2) . . ?
C114 C124 H124 106(2) . . ?
C134 C124 HA24 109(2) . . ?
C114 C124 HA24 107.2(19) . . ?
H124 C124 HA24 107(3) . . ?
C124 C134 C144 109.1(2) . . ?
C124 C134 H134 107.9(19) . . ?
C144 C134 H134 111.2(19) . . ?
C124 C134 HA34 106.4(18) . . ?
C144 C134 HA34 114.9(17) . . ?
H134 C134 HA34 107(2) . . ?
C134 C144 C054 110.15(18) . . ?
C134 C144 C014 114.26(19) . . ?
C054 C144 C014 117.35(16) . . ?
C134 C144 H144 104.7(16) . . ?
C054 C144 H144 103.7(16) . . ?
C014 C144 H144 105.1(16) . . ?
C014 C154 H154 113(2) . . ?
C014 C154 HA54 110(2) . . ?
H154 C154 HA54 107(3) . . ?
C014 C154 HB54 112(3) . . ?
H154 C154 HB54 105(4) . . ?
HA54 C154 HB54 109(3) . . ?
C014 C164 H164 109(2) . . ?
C014 C164 HA64 107(3) . . ?
H164 C164 HA64 113(4) . . ?
C014 C164 HB64 116(3) . . ?
H164 C164 HB64 105(4) . . ?
HA64 C164 HB64 106(4) . . ?
C054 C174 H174 111.8(18) . . ?
C054 C174 HA74 114(2) . . ?
H174 C174 HA74 107(3) . . ?
C054 C174 HB74 108.4(18) . . ?
H174 C174 HB74 108(3) . . ?
HA74 C174 HB74 107(3) . . ?
C194 C184 C094 118.1(3) . . ?
C194 C184 C204 114.9(2) . . ?
C094 C184 C204 103.5(2) . . ?
C194 C184 H184 110.4(17) . . ?
C094 C184 H184 102.4(17) . . ?
C204 C184 H184 106.0(16) . . ?
C184 C194 H194 115(3) . . ?
C184 C194 HA94 106(3) . . ?
H194 C194 HA94 108(4) . . ?
C184 C194 HB94 104(2) . . ?
H194 C194 HB94 113(4) . . ?
HA94 C194 HB94 110(3) . . ?
C184 C204 C114 107.41(18) . . ?
C184 C204 H204 113.2(19) . . ?
C114 C204 H204 109(2) . . ?
C184 C204 HB04 109.9(16) . . ?
C114 C204 HB04 112.0(16) . . ?
H204 C204 HB04 105(2) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C151 C011 C021 C031 168.6(3) . . . . ?
C161 C011 C021 C031 -74.6(3) . . . . ?
C141 C011 C021 C031 50.6(3) . . . . ?
C011 C021 C031 C041 -56.8(4) . . . . ?
C021 C031 C041 C051 56.9(4) . . . . ?
C031 C041 C051 C171 71.1(3) . . . . ?
C031 C041 C051 C141 -51.9(3) . . . . ?
C031 C041 C051 C061 -167.2(3) . . . . ?
C171 C051 C061 C071 57.7(2) . . . . ?
C041 C051 C061 C071 -61.5(2) . . . . ?
C141 C051 C061 C071 -178.17(17) . . . . ?
C171 C051 C061 C111 -72.0(2) . . . . ?
C041 C051 C061 C111 168.87(19) . . . . ?
C141 C051 C061 C111 52.2(2) . . . . ?
C111 C061 C071 C081 -45.2(3) . . . . ?
C051 C061 C071 C081 -177.95(19) . . . . ?
C061 C071 C081 H8A1 168(2) . . . 1_556 ?
C061 C071 C081 C091 43.2(3) . . . . ?
H8A1 C081 C091 C101 -177(2) 1_556 . . . ?
C071 C081 C091 C101 -56.6(3) . . . . ?
H8A1 C081 C091 C181 -65(2) 1_556 . . . ?
C071 C081 C091 C181 55.3(3) . . . . ?
C081 C091 C101 C111 70.3(3) . . . . ?
C181 C091 C101 C111 -51.0(3) . . . . ?
C091 C101 C111 C121 165.7(2) . . . . ?
C091 C101 C111 C061 -73.1(2) . . . . ?
C091 C101 C111 C201 44.6(3) . . . . ?
C071 C061 C111 C121 -177.60(18) . . . . ?
C051 C061 C111 C121 -45.9(2) . . . . ?
C071 C061 C111 C101 61.5(2) . . . . ?
C051 C061 C111 C101 -166.84(18) . . . . ?
C071 C061 C111 C201 -48.5(2) . . . . ?
C051 C061 C111 C201 83.2(2) . . . . ?
C101 C111 C121 C131 165.8(2) . . . . ?
C061 C111 C121 C131 46.7(2) . . . . ?
C201 C111 C121 C131 -81.4(2) . . . . ?
C111 C121 C131 C141 -56.6(2) . . . . ?
C121 C131 C141 C011 -160.80(18) . . . . ?
C121 C131 C141 C051 63.8(2) . . . . ?
C021 C011 C141 C131 179.5(2) . . . . ?
C151 C011 C141 C131 62.1(3) . . . . ?
C161 C011 C141 C131 -57.4(3) . . . . ?
C021 C011 C141 C051 -48.4(3) . . . . ?
C151 C011 C141 C051 -165.8(2) . . . . ?
C161 C011 C141 C051 74.7(3) . . . . ?
C171 C051 C141 C131 63.6(2) . . . . ?
C041 C051 C141 C131 -176.54(17) . . . . ?
C061 C051 C141 C131 -59.95(19) . . . . ?
C171 C051 C141 C011 -70.2(2) . . . . ?
C041 C051 C141 C011 49.6(2) . . . . ?
C061 C051 C141 C011 166.20(16) . . . . ?
C081 C091 C181 C191 46.2(3) . . . . ?
C101 C091 C181 C191 163.2(3) . . . . ?
C081 C091 C181 C201 -80.7(3) . . . . ?
C101 C091 C181 C201 36.3(3) . . . . ?
C191 C181 C201 C111 -136.6(3) . . . . ?
C091 C181 C201 C111 -9.3(3) . . . . ?
C121 C111 C201 C181 -139.6(2) . . . . ?
C101 C111 C201 C181 -21.1(3) . . . . ?
C061 C111 C201 C181 93.0(2) . . . . ?
C162 C012 C022 C032 -73.7(3) . . . . ?
C142 C012 C022 C032 53.2(3) . . . . ?
C152 C012 C022 C032 170.4(3) . . . . ?
C012 C022 C032 C042 -57.8(4) . . . . ?
C022 C032 C042 C052 56.4(4) . . . . ?
C032 C042 C052 C172 73.1(3) . . . . ?
C032 C042 C052 C142 -50.2(3) . . . . ?
C032 C042 C052 C062 -165.9(2) . . . . ?
C172 C052 C062 C072 57.2(2) . . . . ?
C042 C052 C062 C072 -61.4(2) . . . . ?
C142 C052 C062 C072 -178.02(17) . . . . ?
C172 C052 C062 C112 -72.8(2) . . . . ?
C042 C052 C062 C112 168.56(19) . . . . ?
C142 C052 C062 C112 52.0(2) . . . . ?
C112 C062 C072 C082 -46.8(3) . . . . ?
C052 C062 C072 C082 -180.0(2) . . . . ?
C062 C072 C082 C092 43.7(4) . . . . ?
C072 C082 C092 C102 -56.1(4) . . . . ?
C072 C082 C092 C182 55.6(4) . . . . ?
C082 C092 C102 C112 69.9(3) . . . . ?
C182 C092 C102 C112 -50.5(3) . . . . ?
C092 C102 C112 C122 165.8(2) . . . 1_556 ?
C092 C102 C112 C202 44.1(3) . . . . ?
C092 C102 C112 C062 -73.0(3) . . . . ?
C072 C062 C112 C122 -176.9(2) . . . 1_556 ?
C052 C062 C112 C122 -44.6(3) . . . 1_556 ?
C072 C062 C112 C102 62.1(3) . . . . ?
C052 C062 C112 C102 -165.6(2) . . . . ?
C072 C062 C112 C202 -47.0(3) . . . . ?
C052 C062 C112 C202 85.4(3) . . . . ?
C112 C122 C132 C142 -56.5(3) 1_554 . . 1_554 ?
C162 C012 C142 C132 -58.6(3) . . . 1_556 ?
C022 C012 C142 C132 177.3(2) . . . 1_556 ?
C152 C012 C142 C132 61.4(3) . . . 1_556 ?
C162 C012 C142 C052 73.3(3) . . . . ?
C022 C012 C142 C052 -50.8(3) . . . . ?
C152 C012 C142 C052 -166.7(2) . . . . ?
C172 C052 C142 C132 63.9(3) . . . 1_556 ?
C042 C052 C142 C132 -176.3(2) . . . 1_556 ?
C062 C052 C142 C132 -60.0(2) . . . 1_556 ?
C172 C052 C142 C012 -70.6(2) . . . . ?
C042 C052 C142 C012 49.3(2) . . . . ?
C062 C052 C142 C012 165.57(16) . . . . ?
C102 C092 C182 C192 164.0(3) . . . . ?
C082 C092 C182 C192 46.9(4) . . . . ?
C102 C092 C182 C202 35.8(3) . . . . ?
C082 C092 C182 C202 -81.3(3) . . . . ?
C192 C182 C202 C112 -137.1(3) . . . . ?
C092 C182 C202 C112 -9.1(3) . . . . ?
C122 C112 C202 C182 -139.4(2) 1_556 . . . ?
C102 C112 C202 C182 -20.6(3) . . . . ?
C062 C112 C202 C182 92.7(2) . . . . ?
C163 C013 C023 C033 -74.4(3) . . . . ?
C153 C013 C023 C033 168.8(3) . . . . ?
C143 C013 C023 C033 51.9(3) . . . . ?
C013 C023 C033 C043 -57.0(4) . . . . ?
C023 C033 C043 C053 56.7(4) . . . . ?
C033 C043 C053 C173 70.9(3) . . . . ?
C033 C043 C053 C143 -51.3(3) . . . . ?
C033 C043 C053 C063 -166.5(3) . . . . ?
C173 C053 C063 C073 57.7(2) . . . . ?
C043 C053 C063 C073 -62.2(3) . . . . ?
C143 C053 C063 C073 -178.30(19) . . . . ?
C173 C053 C063 C113 -70.6(2) . . . . ?
C043 C053 C063 C113 169.5(2) . . . . ?
C143 C053 C063 C113 53.5(2) . . . . ?
C113 C063 C073 C083 -46.1(3) . . . . ?
C053 C063 C073 C083 -177.7(2) . . . . ?
C063 C073 C083 C093 44.5(4) . . . . ?
C073 C083 C093 C103 -57.4(4) . . . . ?
C073 C083 C093 C183 54.4(4) . . . . ?
C183 C093 C103 C113 -50.3(3) . . . . ?
C083 C093 C103 C113 70.4(3) . . . . ?
C093 C103 C113 C123 165.4(2) . . . . ?
C093 C103 C113 C203 44.0(3) . . . . ?
C093 C103 C113 C063 -74.2(3) . . . . ?
C073 C063 C113 C123 -177.7(2) . . . . ?
C053 C063 C113 C123 -47.2(3) . . . . ?
C073 C063 C113 C103 62.2(3) . . . . ?
C053 C063 C113 C103 -167.23(19) . . . . ?
C073 C063 C113 C203 -47.8(3) . . . . ?
C053 C063 C113 C203 82.8(2) . . . . ?
C103 C113 C123 C133 166.0(2) . . . . ?
C203 C113 C123 C133 -81.5(3) . . . . ?
C063 C113 C123 C133 47.4(3) . . . . ?
C113 C123 C133 C143 -56.7(3) . . . . ?
C123 C133 C143 C013 -161.41(18) . . . . ?
C123 C133 C143 C053 63.2(2) . . . . ?
C163 C013 C143 C133 -58.0(3) . . . . ?
C023 C013 C143 C133 178.0(2) . . . . ?
C153 C013 C143 C133 62.3(3) . . . . ?
C163 C013 C143 C053 73.9(3) . . . . ?
C023 C013 C143 C053 -50.0(2) . . . . ?
C153 C013 C143 C053 -165.7(2) . . . . ?
C173 C053 C143 C133 64.1(2) . . . . ?
C043 C053 C143 C133 -176.3(2) . . . . ?
C063 C053 C143 C133 -60.0(2) . . . . ?
C173 C053 C143 C013 -69.9(2) . . . . ?
C043 C053 C143 C013 49.7(2) . . . . ?
C063 C053 C143 C013 165.96(16) . . . . ?
C103 C093 C183 C193 164.1(3) . . . . ?
C083 C093 C183 C193 48.2(4) . . . . ?
C103 C093 C183 C203 35.5(3) . . . . ?
C083 C093 C183 C203 -80.4(3) . . . . ?
C123 C113 C203 C183 -139.2(2) . . . . ?
C103 C113 C203 C183 -21.3(3) . . . . ?
C063 C113 C203 C183 93.1(2) . . . . ?
C193 C183 C203 C113 -138.9(3) . . . . ?
C093 C183 C203 C113 -8.5(3) . . . . ?
C154 C014 C024 C034 -74.3(3) . . . . ?
C164 C014 C024 C034 169.4(3) . . . . ?
C144 C014 C024 C034 52.2(3) . . . . ?
C014 C024 C034 C044 -56.9(4) . . . . ?
C024 C034 C044 C054 56.8(4) . . . . ?
C034 C044 C054 C174 70.5(3) . . . . ?
C034 C044 C054 C144 -51.9(3) . . . . ?
C034 C044 C054 C064 -167.7(3) . . . . ?
C174 C054 C064 C074 55.9(2) . . . . ?
C044 C054 C064 C074 -63.3(3) . . . . ?
C144 C054 C064 C074 -179.48(18) . . . . ?
C174 C054 C064 C114 -73.2(2) . . . . ?
C044 C054 C064 C114 167.6(2) . . . . ?
C144 C054 C064 C114 51.4(2) . . . . ?
C114 C064 C074 C084 -46.5(3) . . . . ?
C054 C064 C074 C084 -178.8(2) . . . . ?
C064 C074 C084 C094 44.7(4) . . . . ?
C074 C084 C094 C104 -57.1(4) . . . . ?
C074 C084 C094 C184 54.6(5) . . . . ?
C084 C094 C104 C114 70.1(3) . . . . ?
C184 C094 C104 C114 -50.8(2) . . . . ?
C094 C104 C114 C124 165.4(2) . . . . ?
C094 C104 C114 C064 -73.3(2) . . . . ?
C094 C104 C114 C204 43.9(2) . . . . ?
C074 C064 C114 C124 -176.5(2) . . . . ?
C054 C064 C114 C124 -45.2(3) . . . . ?
C074 C064 C114 C104 61.9(3) . . . . ?
C054 C064 C114 C104 -166.8(2) . . . . ?
C074 C064 C114 C204 -47.0(3) . . . . ?
C054 C064 C114 C204 84.3(2) . . . . ?
C104 C114 C124 C134 166.9(2) . . . . ?
C064 C114 C124 C134 47.6(3) . . . . ?
C204 C114 C124 C134 -80.6(3) . . . . ?
C114 C124 C134 C144 -58.0(3) . . . . ?
C124 C134 C144 C054 64.4(3) . . . . ?
C124 C134 C144 C014 -161.0(2) . . . . ?
C174 C054 C144 C134 64.2(3) . . . . ?
C044 C054 C144 C134 -176.4(2) . . . . ?
C064 C054 C144 C134 -60.0(2) . . . . ?
C174 C054 C144 C014 -68.8(2) . . . . ?
C044 C054 C144 C014 50.5(3) . . . . ?
C064 C054 C144 C014 166.98(18) . . . . ?
C154 C014 C144 C134 -57.9(3) . . . . ?
C024 C014 C144 C134 178.1(2) . . . . ?
C164 C014 C144 C134 62.1(3) . . . . ?
C154 C014 C144 C054 73.3(3) . . . . ?
C024 C014 C144 C054 -50.7(3) . . . . ?
C164 C014 C144 C054 -166.7(3) . . . . ?
C104 C094 C184 C194 164.2(3) . . . . ?
C084 C094 C184 C194 48.0(4) . . . . ?
C104 C094 C184 C204 35.9(2) . . . . ?
C084 C094 C184 C204 -80.3(3) . . . . ?
C194 C184 C204 C114 -139.5(3) . . . . ?
C094 C184 C204 C114 -9.2(3) . . . . ?
C124 C114 C204 C184 -139.7(2) . . . . ?
C104 C114 C204 C184 -20.6(2) . . . . ?
C064 C114 C204 C184 92.8(2) . . . . ?
 
_refine_diff_density_max    0.166
_refine_diff_density_min   -0.132
_refine_diff_density_rms    0.023



