data_Fluoro-aluminoleakeite
 
_publ_contact_author 
;
 Roberta Oberti
;
_publ_contact_author_email    
;
 oberti@crystal.unipv.it
;

loop_
_publ_author_name 
_publ_author_address 
'Oberti R.'
'CNR-IGG, sezione di Pavia, Pavia, Italy'
'C\'amara F.'
'CNR-IGG, sezione di Pavia, Pavia, Italy'
'Hawthorne F.C.'
'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada'
'Ball N.A.'
'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada'

_publ_requested_journal
;
Min. Mag.
;

_journal_name_full
;
Mineralogical Magazine
;

_publ_section_title 
;
Fluoro-aluminoleakeite, Na Na2 (Mg2Al2Li) Si8O22 F2, 
a new mineral of the amphibole group from Norra K\"arr, 
Sweden: Description and crystal structure
;
 
_audit_creation_method            'manually entered'
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'FLUORO-ALUMINOLEAKITE'
_chemical_melting_point           ?
_chemical_formula_moiety
'Al2.71 Ca0.07 F2.56 Fe2.38 H1.10 Li1.60 Mg3.71 Na3.93 O45.44 Si15.60 K1.52'
_chemical_formula_sum
'Al2.71 Ca0.07 F2.56 Fe2.38 H1.10 Li1.60 Mg3.71 Na3.93 O45.44 Si15.60 K1.52'
_chemical_formula_weight          1674.96
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'AlP3'   0.0560   0.0520
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'CaP2'   0.2030   0.3060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F-'   0.0140   0.0100
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'FeP2'   0.3010   0.8450
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'FeP3'   0.3010   0.8450
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Li'  'LiP1'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.1790   0.2500
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'MgP2'   0.0420   0.0360
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'NaP1'   0.0300   0.0250
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O2-'   0.0080   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'SiP4'   0.0720   0.0710
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C 2/m'
_symmetry_space_group_name_Hall         '-C 2y'
_symmetry_Int_Tables_number             12
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, z'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z'
 '-x, -y, -z'
 '-x, y, -z'
 '-x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    9.7043(5)
_cell_length_b                    17.7341(8)
_cell_length_c                    5.2833(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.067(4)
_cell_angle_gamma                 90.00
_cell_volume                      881.97(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     60
_cell_measurement_theta_min       2
_cell_measurement_theta_max       30
 
_exptl_crystal_description        prism
_exptl_crystal_colour             'green-blue'
_exptl_crystal_size_max           0.300
_exptl_crystal_size_mid           0.115
_exptl_crystal_size_min           0.065
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.154
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              826
_exptl_absorpt_coefficient_mu     2.06
_exptl_absorpt_correction_type    psi-scan
_exptl_absorpt_correction_T_min   0.7712
_exptl_absorpt_correction_T_max   0.8753
_exptl_absorpt_process_details    
;
 North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'PHILIPS PW1100'
_diffrn_measurement_method        'omega-2theta scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  300
_diffrn_standards_decay_%         0
_diffrn_reflns_number             1339
_diffrn_reflns_av_R_equivalents   0.0180
_diffrn_reflns_av_sigmaI/netI     0.0197
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          2.30
_diffrn_reflns_theta_max          30.04
_reflns_number_total              1339
_reflns_number_gt                 1071
_reflns_threshold_expression      >3\s(I)
 
_computing_data_collection       'local program'
_computing_cell_refinement       'LAT routine of PW1100 diffractometer'
_computing_data_reduction        'local program'
_computing_structure_refinement  'ORFLS (Busing et al., 1962), modified'
 
_refine_special_details
;
 Refinement of F against reflections with F > 3sigma(F).
 The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used
 to discriminate between observed and unobserved reflections for refinement. 
 The use of unitary weigth produces unusual values for the calculated
 weighted wR-factor (similar to R).
;
 
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       unit
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      'secondary isotropic'
_refine_ls_extinction_coef        0.000015(4)
_refine_ls_extinction_expression 'Zachariasen, 1967'
_refine_ls_number_reflns          1339
_refine_ls_number_parameters      128
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0266
_refine_ls_R_factor_gt            0.0163
_refine_ls_wR_factor_ref          0.0259
_refine_ls_wR_factor_gt           0.0159
_refine_ls_goodness_of_fit_ref    0.9421
_refine_ls_restrained_S_all       0.8915
_refine_ls_shift/su_max           0.045
_refine_ls_shift/su_mean          0.01
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1A O 0.1079(1) 0.0930(1) 0.2106(2) 0.0078(3) Uani 0.16(9) 1 d P . .
O1B O2- 0.1079(1) 0.0930(1) 0.2106(2) 0.0078(3) Uani 0.84(9) 1 d P . .
O2A O 0.1177(1) 0.1711(1) 0.7415(2) 0.0076(3) Uani 0.23(9) 1 d P . .
O2B O2- 0.1177(1) 0.1711(1) 0.7415(2) 0.0076(3) Uani 0.77(9) 1 d P . .
O3A O2- 0.1138(1) 0.0000 0.6958(3) 0.0117(4) Uani 0.36(4) 2 d SP . .
O3B F- 0.1138(1) 0.0000 0.6958(3) 0.0117(4) Uani 0.64(4) 2 d SP . .
O4A O 0.3664(1) 0.2517(1) 0.8066(2) 0.0094(3) Uani 0.26(8) 1 d P . .
O4B O2- 0.3664(1) 0.2517(1) 0.8066(2) 0.0094(3) Uani 0.74(8) 1 d P . .
O5A O 0.3519(1) 0.1289(1) 0.0882(2) 0.0084(3) Uani 0.32(9) 1 d P . .
O5B O2- 0.3519(1) 0.1289(1) 0.0882(2) 0.0084(3) Uani 0.68(9) 1 d P . .
O6A O 0.3419(1) 0.1206(1) 0.5856(2) 0.0086(3) Uani 0.27(9) 1 d P . .
O6B O2- 0.3419(1) 0.1206(1) 0.5856(2) 0.0086(3) Uani 0.73(9) 1 d P . .
O7A O 0.3321(2) 0.0000 0.3016(3) 0.0109(4) Uani 0.26(6) 2 d SP . .
O7B O2- 0.3321(2) 0.0000 0.3016(3) 0.0109(4) Uani 0.74(6) 2 d SP . .
T1A AlP3 0.2773(1) 0.0871(1) 0.2948(1) 0.0048(1) Uani 0.02(7) 1 d P . .
T1B SiP4 0.2773(1) 0.0871(1) 0.2948(1) 0.0048(1) Uani 0.31(7) 1 d P . .
T1C Al 0.2773(1) 0.0871(1) 0.2948(1) 0.0048(1) Uani 0.03(7) 1 d P . .
T1D Si 0.2773(1) 0.0871(1) 0.2948(1) 0.0048(1) Uani 0.64(7) 1 d P . .
T2A Si 0.2895(1) 0.1725(1) 0.8068(1) 0.0053(1) Uani 0.68(7) 1 d P . .
T2B SiP4 0.2895(1) 0.1725(1) 0.8068(1) 0.0053(1) Uani 0.32(7) 1 d P . .
M1A MgP2 0.0000 0.0875(1) 0.5000 0.0068(1) Uani 0.827(3) 2 d SP . .
M1B FeP2 0.0000 0.0875(1) 0.5000 0.0068(1) Uani 0.173(3) 2 d SP . .
M2A AlP3 0.0000 0.1792(1) 0.0000 0.0058(1) Uani 0.577(3) 2 d SP . .
M2B FeP3 0.0000 0.1792(1) 0.0000 0.0058(1) Uani 0.423(3) 2 d SP . .
M3A MgP2 0.0000 0.0000 0.0000 0.0119(9) Uani 0.201(4) 4 d SP . .
M3B LiP1 0.0000 0.0000 0.0000 0.0119(9) Uani 0.799(4) 4 d SP . .
M4A NaP1 0.0000 0.2768(1) 0.5000 0.0136(4) Uani 0.983(7) 2 d SP . .
M4B CaP2 0.0000 0.2768(1) 0.5000 0.0136(4) Uani 0.017(7) 2 d SP . .
A K 0.0000 0.5000 0.0000 0.036(2) Uani 0.197(1) 4 d SP . .
AM K 0.0453(3) 0.5000 0.0969(5) 0.0317(6) Uani 0.281(2) 2 d SP . .
H H 0.189(1) 0.0000 0.750(2) 0.013 Uiso 0.276(5) 2 d SP . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
O1A 0.0058(4) 0.0096(1) 0.0073(15) -0.0008(2) 0.00098(6) -0.0005(4)
O1B 0.0058(4) 0.0096(1) 0.0073(15) -0.0008(2) 0.00098(6) -0.0005(4)
O2A 0.0063(4) 0.0080(1) 0.0076(14) 0.0000(2) 0.00024(6) 0.0000(4)
O2B 0.0063(4) 0.0080(1) 0.0076(14) 0.0000(2) 0.00024(6) 0.0000(4)
O3A 0.0108(7) 0.0096(2) 0.0134(25) 0.0000 0.00049(9) 0.0000
O3B 0.0108(7) 0.0096(2) 0.0134(25) 0.0000 0.00049(9) 0.0000
O4A 0.0126(4) 0.0064(1) 0.0092(15) -0.0025(2) 0.00342(7) -0.0009(4)
O4B 0.0126(4) 0.0064(1) 0.0092(15) -0.0025(2) 0.00342(7) -0.0009(4)
O5A 0.0067(4) 0.0112(1) 0.0069(14) 0.0000(2) 0.00073(6) 0.0032(4)
O5B 0.0067(4) 0.0112(1) 0.0069(14) 0.0000(2) 0.00073(6) 0.0032(4)
O6A 0.0085(4) 0.0112(1) 0.0064(14) 0.0000(2) 0.00073(6) -0.0028(4)
O6B 0.0085(4) 0.0112(1) 0.0064(14) 0.0000(2) 0.00073(6) -0.0028(4)
O7A 0.0112(7) 0.0064(2) 0.015(2) 0.0000  0.00196(10) 0.0000
O7B 0.0112(7) 0.0064(2) 0.015(2) 0.0000  0.00196(10) 0.0000
T1A 0.0049(1) 0.0048(0) 0.0045(5) -0.0008(0) 0.00024(2) -0.0005(1)
T1B 0.0049(1) 0.0048(0) 0.0045(5) -0.0008(0) 0.00024(2) -0.0005(1)
T1C 0.0049(1) 0.0048(0) 0.0045(5) -0.0008(0) 0.00024(2) -0.0005(1)
T1D 0.0049(1) 0.0048(0) 0.0045(5) -0.0008(0) 0.00024(2) -0.0005(1)
T2A 0.0054(1) 0.0048(0) 0.0045(5) -0.0008(0) 0.00049(2) 0.0000(1)
T2B 0.0054(1) 0.0048(0) 0.0045(5) -0.0008(0) 0.00049(2) 0.0000(1)
M1A 0.0076(3) 0.0064(1) 0.0061(10) 0.0000  0.00171(4) 0.0000
M1B 0.0076(3) 0.0064(1) 0.0061(10) 0.0000  0.00171(4) 0.0000
M2A 0.0058(2) 0.0048(0) 0.0057(7) 0.0000  0.00073(3) 0.0000
M2B 0.0058(2) 0.0048(0) 0.0057(7) 0.0000  0.00073(3) 0.0000
M3A 0.0130(15) 0.0096(4) 0.012(5) 0.0000  0.0015(2) 0.0000
M3B 0.0130(15) 0.0096(4) 0.012(5) 0.0000  0.0015(2) 0.0000
M4A 0.0157(5) 0.0112(1) 0.016(2) 0.0000  0.00855(6) 0.0000
M4B 0.0157(5) 0.0112(1) 0.016(2) 0.0000  0.00855(6) 0.0000
A 0.055(3) 0.0191(5) 0.05(1) 0.0000  0.0477(5) 0.0000
AM 0.0417(12) 0.0239(3) 0.037(4) 0.0000  0.02517(17) 0.0000
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
T1A O6A 1.624(1) . ?
T1A O5A 1.628(1) . ?
T1A O1A 1.599(1) . ?
T1A O7A 1.630(1) . ?
T2A O4A 1.591(1) . ?
T2A O2A 1.618(1) . ?
T2A O5A 1.654(1) 1_556 ?
T2A O6A 1.661(1) . ?
M1A O1A 2.055(1) 6_556 ?
M1A O1A 2.055(1) . ?
M1A O3A 2.035(1) 5_556 ?
M1A O3A 2.035(1) . ?
M1A O2A 2.103(1) . ?
M1A O2A 2.103(1) 6_556 ?
M2A O4A 1.893(1) 7_556 ?
M2A O4A 1.893(1) 4_454 ?
M2A O2A 1.987(1) 6_556 ?
M2A O2A 1.987(1) 1_554 ?
M2A O1A 2.025(1) 6 ?
M2A O1A 2.025(1) . ?
M3A O1A 2.119(1) . ?
M3A O1A 2.119(1) 5 ?
M3A O1A 2.119(1) 6 ?
M3A O1A 2.119(1) 2 ?
M3A O3A 2.160(1) 5_556 ?
M3A O3A 2.160(1) 1_554 ?
M4A O2A 2.395(1) 6_556 ?
M4A O2A 2.395(1) . ?
M4A O4A 2.362(1) 4_455 ?
M4A O4A 2.362(1) 7_556 ?
M4A O6A 2.492(1) 7_556 ?
M4A O6A 2.492(1) 4_455 ?
M4A O5A 2.842(1) 7_556 ?
M4A O5A 2.842(1) 4_455 ?
A O7A 2.541(2) 7 ?
A O7A 2.541(2) 3_455 ?
A O5A 2.800(1) 8 ?
A O5A 2.800(1) 3_455 ?
A O5A 2.800(1) 4_455 ?
A O5A 2.800(1) 7 ?
A O6A 3.177(1) 4_454 ?
A O6A 3.177(1) 8_556 ?
A O6A 3.177(1) 3_454 ?
A O6A 3.177(1) 7_556 ?
AM O7A 2.557(2) 3_455 ?
AM O7A 2.659(2) 7 ?
AM O5A 2.767(1) 8 ?
AM O5A 2.767(1) 7 ?
AM O6A 2.774(1) 8_556 ?
AM O6A 2.774(1) 7_556 ?
AM O7A 3.111(2) 7_556 ?
AM O5A 2.952(1) 4_455 ?
AM O5A 2.952(1) 3_455 ?
O3A H 0.717(1) . ?
 
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
T1A O1A M2A 124.22(5) . . ?
T1A O1A O2B 145.45(5) . 6_556 ?
T1A O1A O1B 141.28(6) . 6 ?
O2B O1A O1B 65.14(4) 6_556 6 ?
T2A O2A M2B 125.93(6) . 1_556 ?
T2A O2A M2A 125.93(6) . 1_556 ?
T2A O2A M4A 115.79(5) . . ?
M2B O2A M4A 91.71(3) 1_556 . ?
M2A O2A M4A 91.71(3) 1_556 . ?
T2A O2A O1B 144.92(5) . 6_556 ?
M4A O2A O1B 99.29(4) . 6_556 ?
M2B O2A O5B 94.87(5) 1_556 1_556 ?
M2A O2A O5B 94.87(5) 1_556 1_556 ?
M4A O2A O5B 143.57(4) . 1_556 ?
O1B O2A O5B 111.98(4) 6_556 1_556 ?
T2A O2A O4B 88.20(4) . 7_557 ?
M4A O2A O4B 89.48(3) . 7_557 ?
O1B O2A O4B 92.92(5) 6_556 7_557 ?
O5B O2A O4B 71.34(3) 1_556 7_557 ?
M1B O3A M1A 99.38(6) 5_556 . ?
M1A O3A M1A 99.38(6) 5_556 . ?
M1B O3A M3B 93.73(4) 5_556 1_556 ?
M1A O3A M3B 93.73(4) 5_556 1_556 ?
M1A O3A M3B 93.73(4) . 1_556 ?
M1B O3A M3A 93.73(4) 5_556 1_556 ?
M1A O3A M3A 93.73(4) 5_556 1_556 ?
M1A O3A M3A 93.73(4) . 1_556 ?
M3B O3A O3B 95.84(5) 1_556 5_556 ?
M3A O3A O3B 95.84(5) 1_556 5_556 ?
M3B O3A O3A 95.84(5) 1_556 5_556 ?
M3A O3A O3A 95.84(5) 1_556 5_556 ?
M1A O3A O1B 100.95(5) . 5_556 ?
O3B O3A O1B 67.13(5) 5_556 5_556 ?
O3A O3A O1B 67.13(5) 5_556 5_556 ?
M1B O3A O1B 100.95(5) 5_556 6_556 ?
M1A O3A O1B 100.95(5) 5_556 6_556 ?
O3B O3A O1B 67.13(5) 5_556 6_556 ?
O3A O3A O1B 67.13(5) 5_556 6_556 ?
O1B O3A O1B 70.78(5) 5_556 6_556 ?
M1A O3A O1B 95.11(5) . 2 ?
M3B O3A O1B 136.05(4) 1_556 2 ?
M3A O3A O1B 136.05(4) 1_556 2 ?
O3B O3A O1B 59.79(4) 5_556 2 ?
O3A O3A O1B 59.79(4) 5_556 2 ?
O1B O3A O1B 88.40(4) 5_556 2 ?
O1B O3A O1B 126.98(5) 6_556 2 ?
T2A O4A M2B 146.25(6) . 7_556 ?
T2A O4A M2A 146.25(6) . 7_556 ?
T2A O4A M4B 98.49(5) . 7_556 ?
M2B O4A M4B 95.23(4) 7_556 7_556 ?
M2A O4A M4B 95.23(4) 7_556 7_556 ?
T2A O4A M4A 98.49(5) . 7_556 ?
M2B O4A M4A 95.23(4) 7_556 7_556 ?
M2A O4A M4A 95.23(4) 7_556 7_556 ?
M2A O4A O5B 110.54(4) 7_556 1_556 ?
M4A O4A O5B 108.73(4) 7_556 1_556 ?
T2A O4A O2B 111.67(5) . 7_557 ?
M4A O4A O2B 141.76(4) 7_556 7_557 ?
O5B O4A O2B 85.44(4) 1_556 7_557 ?
T2A O4A O1B 157.51(5) . 7_556 ?
M4A O4A O1B 97.01(4) 7_556 7_556 ?
O5B O4A O1B 148.19(4) 1_556 7_556 ?
O2B O4A O1B 62.76(3) 7_557 7_556 ?
T1A O5A T2A 133.64(6) . 1_554 ?
T1A O5A O6B 137.35(5) . 1_554 ?
T1A O5A O2B 98.38(4) . 1_554 ?
O6B O5A O2B 60.33(3) 1_554 1_554 ?
T1A O5A O4B 147.26(5) . 1_554 ?
O6B O5A O4B 58.46(3) 1_554 1_554 ?
O2B O5A O4B 62.42(3) 1_554 1_554 ?
T1A O6A T2A 139.00(6) . . ?
T1A O6A M4A 102.06(4) . 7_556 ?
T2A O6A M4A 91.74(4) . 7_556 ?
T1A O6A O5B 152.14(5) . 1_556 ?
M4A O6A O5B 105.54(4) 7_556 1_556 ?
T1A O7A T1A 142.57(9) 2 . ?
T1A O7A A 103.95(5) 2 3_545 ?
T1A O7A A 103.95(5) . 3_545 ?
T1A O7A AM 106.48(7) 2 3_545 ?
T1A O7A AM 106.48(7) . 3_545 ?
T1A O7A O5B 152.76(8) . 2 ?
A O7A O5B 66.30(3) 3_545 2 ?
AM O7A O5B 70.18(5) 3_545 2 ?
T1A O5A T2A 133.7(1) . 1_554 ?
T1A O6A T2A 139.0(1) . . ?
T1A O7A T1A 142.5(1) 2 . ?
O1A T1A O6A 111.96(5) . . ?
O1A T1A O5A 112.17(5) . . ?
O6A T1A O5A 109.56(5) . . ?
O1A T1A O7A 112.06(6) . . ?
O6A T1A O7A 106.09(6) . . ?
O5A T1A O7A 104.58(6) . . ?
O1A T1A T2B 88.83(3) . 1_554 ?
O6A T1A T2B 122.54(4) . 1_554 ?
O7A T1A T2B 114.49(5) . 1_554 ?
O1A T1A T2A 88.83(3) . 1_554 ?
O6A T1A T2A 122.54(4) . 1_554 ?
O7A T1A T2A 114.49(5) . 1_554 ?
O1A T1A T2A 91.73(3) . . ?
O5A T1A T2A 115.87(4) . . ?
O7A T1A T2A 120.26(5) . . ?
T2A T1A T2A 120.182(15) 1_554 . ?
O4A T2A O2A 118.25(5) . . ?
O4A T2A O5A 110.08(5) . 1_556 ?
O2A T2A O5A 108.58(5) . 1_556 ?
O4A T2A O6A 105.32(5) . . ?
O2A T2A O6A 108.49(8) . . ?
O5A T2A O6A 105.44(5) 1_556 . ?
O4A T2A T1A 124.05(4) . 1_556 ?
O2A T2A T1A 85.59(3) . 1_556 ?
O6A T2A T1A 113.92(4) . 1_556 ?
O4A T2A M4A 50.29(3) . 7_556 ?
O2A T2A M4A 133.05(6) . 7_556 ?
O5B T2A M4A 118.12(4) 1_556 7_556 ?
O5A T2A M4A 118.12(4) 1_556 7_556 ?
O6A T2A M4A 55.10(3) . 7_556 ?
T1A T2A M4A 140.907(14) 1_556 7_556 ?
O4A T2A T1A 110.58(4) . . ?
O2A T2A T1A 89.29(6) . . ?
O5A T2A T1A 119.19(4) 1_556 . ?
T1A T2A T1A 120.182(15) 1_556 . ?
M4A T2A T1A 64.125(13) 7_556 . ?
O3A M1A O3A 80.62(6) 5_556 . ?
O3A M1A O1B 95.85(4) 5_556 6_556 ?
O3A M1A O1B 88.30(4) . 6_556 ?
O3A M1A O2B 94.69(4) 5_556 6_556 ?
O3A M1A O2B 173.46(4) . 6_556 ?
O1B M1A O2B 96.76(4) 6_556 6_556 ?
O4A M2A O4A 99.25(6) 7_556 4_454 ?
O4A M2A O2A 96.20(4) 7_556 6_556 ?
O4A M2A O2A 89.18(4) 4_454 6_556 ?
O4A M2A O2A 89.18(4) 7_556 1_554 ?
O4A M2A O2A 96.20(4) 4_454 1_554 ?
O2A M2A O2A 171.71(6) 6_556 1_554 ?
O4A M2A O1A 168.49(4) 7_556 6 ?
O4A M2A O1A 89.86(4) 4_454 6 ?
O2A M2A O1A 90.90(4) 6_556 6 ?
O2A M2A O1A 82.83(4) 1_554 6 ?
O4A M2A O1A 89.86(4) 7_556 . ?
O4A M2A O1A 168.49(4) 4_454 . ?
O2A M2A O1A 82.83(4) 6_556 . ?
O2A M2A O1A 90.90(4) 1_554 . ?
O1A M2A O1A 82.03(5) 6 . ?
O1B M3A O1B 102.27(5) 5 6 ?
O1B M3A O1B 77.73(5) 5 2 ?
O1B M3A O3A 83.49(3) 5 1_554 ?
O1B M3A O3A 96.51(3) 2 1_554 ?
O3A M3A O3A 180.00(5) 1_554 5_556 ?
O4A M4A O4A 155.30(6) 7_556 4_455 ?
O4A M4A O2A 74.80(3) 7_556 6_556 ?
O4A M4A O2A 85.84(4) 4_455 6_556 ?
O4A M4A O2A 85.84(4) 7_556 . ?
O4A M4A O2A 74.80(3) 4_455 . ?
O2A M4A O2A 76.98(5) 6_556 . ?
O4A M4A O6B 138.18(4) 4_455 7_556 ?
O4A M4A O6A 64.36(3) 7_556 7_556 ?
O4A M4A O6A 138.18(4) 4_455 7_556 ?
O2A M4A O6A 135.22(4) 6_556 7_556 ?
O2A M4A O6A 115.66(3) . 7_556 ?
O6A M4A O6B 86.15(5) 7_556 4_455 ?
O4A M4A O6A 138.18(4) 7_556 4_455 ?
O4A M4A O6A 64.36(3) 4_455 4_455 ?
O2A M4A O6A 115.66(3) 6_556 4_455 ?
O2A M4A O6A 135.22(4) . 4_455 ?
O6A M4A O6A 86.15(5) 7_556 4_455 ?
AM A AM 180.000(8) . 5_565 ?
AM A O7A 84.9(3) . 3_455 ?
AM A O7A 95.1(3) 5_565 3_455 ?
AM A O7A 95.1(3) . 7 ?
AM A O7A 84.9(3) 5_565 7 ?
O7A A O7A 180.0 3_455 7 ?
AM A O5A 99.24(16) . 4_455 ?
AM A O5A 80.77(16) 5_565 4_455 ?
O7A A O5A 57.47(2) 3_455 4_455 ?
O7A A O5A 122.53(2) 7 4_455 ?
AM A O5A 80.77(16) . 7 ?
AM A O5A 99.24(16) 5_565 7 ?
O7A A O5A 122.53(2) 3_455 7 ?
O7A A O5A 57.47(2) 7 7 ?
O5A A O5A 70.46(4) 4_455 7 ?
AM A O5A 80.77(16) . 8 ?
AM A O5A 99.24(16) 5_565 8 ?
O7A A O5A 122.53(2) 3_455 8 ?
O7A A O5A 57.47(2) 7 8 ?
O5A A O5A 180.00(4) 4_455 8 ?
O5A A O5A 109.54(4) 7 8 ?
A AM O7A 81.8(2) . 3_455 ?
AM AM O7A 81.8(2) 5_565 3_455 ?
A AM O7A 72.2(3) . 7 ?
AM AM O7A 72.2(19) 5_565 7 ?
O7A AM O7A 154.02(13) 3_455 7 ?
A AM O5A 87.12(16) . 7 ?
AM AM O5A 87.12(12) 5_565 7 ?
O7A AM O5A 123.23(6) 3_455 7 ?
O7A AM O5A 56.68(6) 7 7 ?
A AM O5A 87.12(16) . 8 ?
AM AM O5A 87.12(12) 5_565 8 ?
O7A AM O5A 123.23(6) 3_455 8 ?
O7A AM O5A 56.68(6) 7 8 ?
O5A AM O5A 111.46(10) 7 8 ?
A AM O6A 128.90(7) . 8_556 ?
AM AM O6A 128.90(6) 5_565 8_556 ?
O7A AM O6A 89.15(7) 3_455 8_556 ?
O7A AM O6A 106.99(8) 7 8_556 ?
O5A AM O6A 136.70(12) 7 8_556 ?
O5A AM O6A 56.86(4) 8 8_556 ?
 
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              30.04
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.473
_refine_diff_density_min   -0.340
_refine_diff_density_rms    0.066