data_CITALOPRAM_publ _pd_block_id 2015-12-19T14:04|CITALOPRAM|James_A._Kaduk|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2015-12-19T14:04 _audit_author_name "James A. Kaduk" _audit_update_record ; 2015-12-19T14:04 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions data_CITALOPRAM_overall _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 27 _refine_ls_goodness_of_fit_all 1.72 _refine_ls_number_restraints 144 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2015-12-19T14:04|CITALOPRAM_phase1|James_A._Kaduk|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id ? # Information for phase 1 data_CITALOPRAM_phase_1 _pd_block_id 2015-12-19T14:04|CITALOPRAM_phase1|James_A._Kaduk|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name "Citalopram Hydrobromide, C20 H22 F N2 O Br" _cell_length_a 10.76632(8) _cell_length_b 33.07032(19) _cell_length_c 10.89320(7) _cell_angle_alpha 90.0 _cell_angle_beta 90.8535(4) _cell_angle_gamma 90.0 _cell_volume 3878.045(28) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "P 21/c" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x,-y+1/2,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 0.63316 0.90635 0.62929 1.0 Uiso 0.05537 4 C C2 0.44368 0.96245 0.61157 1.0 Uiso 0.05537 4 C C3 0.58257 0.91646 0.51497 1.0 Uiso 0.05537 4 C C4 0.59203 0.92309 0.72887 1.0 Uiso 0.05537 4 C C5 0.49677 0.95149 0.72465 1.0 Uiso 0.05537 4 C C6 0.48743 0.94465 0.50611 1.0 Uiso 0.05537 4 H H7 0.62382 0.91441 0.83717 1.0 Uiso 0.07199 4 H H8 0.45474 0.96574 0.81043 1.0 Uiso 0.07199 4 H H9 0.46383 0.95 0.41507 1.0 Uiso 0.07199 4 C C10 0.34321 0.99229 0.60425 1.0 Uiso 0.05537 4 N N11 0.26517 1.01575 0.60498 1.0 Uiso 0.05537 4 C C12 0.62508 0.88564 0.42432 1.0 Uiso 0.05537 4 H H13 0.55411 0.8602 0.41515 1.0 Uiso 0.07199 4 H H14 0.63994 0.90079 0.33169 1.0 Uiso 0.07199 4 O O15 0.73931 0.87072 0.47841 1.0 Uiso 0.05537 4 C C16 0.73308 0.8744 0.60989 1.0 Uiso 0.05537 4 C C17 0.86049 0.88832 0.65499 1.0 Uiso 0.05537 4 C C18 1.0917 0.91238 0.73263 1.0 Uiso 0.05537 4 C C19 0.91281 0.87337 0.76258 1.0 Uiso 0.05537 4 C C20 0.92827 0.91576 0.58773 1.0 Uiso 0.05537 4 C C21 1.04508 0.92802 0.62654 1.0 Uiso 0.05537 4 C C22 1.02957 0.88547 0.8021 1.0 Uiso 0.05537 4 H H23 0.88764 0.85455 0.83253 1.0 Uiso 0.07199 4 H H24 0.87786 0.92709 0.50281 1.0 Uiso 0.07199 4 H H25 1.08918 0.95307 0.5516 1.0 Uiso 0.07199 4 H H26 1.09884 0.88011 0.88229 1.0 Uiso 0.07199 4 C C27 0.68009 0.83426 0.65503 1.0 Uiso 0.05537 4 H H28 0.66374 0.83676 0.75791 1.0 Uiso 0.07199 4 H H29 0.86133 0.8059 0.65085 1.0 Uiso 0.07199 4 C C30 0.75979 0.79787 0.63238 1.0 Uiso 0.05537 4 H H31 0.58715 0.82823 0.60696 1.0 Uiso 0.07199 4 H H32 0.74719 0.78745 0.53322 1.0 Uiso 0.07199 4 C C33 0.7192 0.76512 0.71769 1.0 Uiso 0.05537 4 H H34 0.61342 0.76353 0.71753 1.0 Uiso 0.07199 4 H H35 0.75357 0.77268 0.81449 1.0 Uiso 0.07199 4 N N36 0.76644 0.7239 0.68341 1.0 Uiso 0.05537 4 H H37 0.83075 0.74026 0.62887 1.0 Uiso 0.07199 4 C C38 0.66776 0.6984 0.62736 1.0 Uiso 0.05537 4 H H39 0.71148 0.67526 0.56359 1.0 Uiso 0.07199 4 H H40 0.68604 0.68756 0.56725 1.0 Uiso 0.07199 4 H H41 0.61533 0.68203 0.70273 1.0 Uiso 0.07199 4 C C42 0.82385 0.70304 0.79128 1.0 Uiso 0.05537 4 H H43 0.92883 0.70751 0.79041 1.0 Uiso 0.07199 4 H H44 0.80167 0.66936 0.78663 1.0 Uiso 0.07199 4 H H45 0.8511 0.76366 0.84521 1.0 Uiso 0.07199 4 F F46 1.20632 0.92443 0.77079 1.0 Uiso 0.05537 4 C C47 0.04548 0.58379 0.69022 1.0 Uiso 0.05537 4 C C48 -0.15033 0.54251 0.58305 1.0 Uiso 0.05537 4 C C49 0.02652 0.5438 0.71876 1.0 Uiso 0.05537 4 C C50 -0.03317 0.60341 0.60802 1.0 Uiso 0.05537 4 C C51 -0.13056 0.58303 0.55458 1.0 Uiso 0.05537 4 C C52 -0.07117 0.52297 0.66555 1.0 Uiso 0.05537 4 H H53 -0.0295 0.63773 0.5734 1.0 Uiso 0.07199 4 H H54 -0.2036 0.59712 0.48146 1.0 Uiso 0.07199 4 H H55 -0.08462 0.49186 0.69027 1.0 Uiso 0.07199 4 C C56 -0.25214 0.52124 0.52712 1.0 Uiso 0.05537 4 N N57 -0.33457 0.50564 0.48008 1.0 Uiso 0.05537 4 C C58 0.13012 0.52969 0.80131 1.0 Uiso 0.05537 4 H H59 0.09006 0.51243 0.8822 1.0 Uiso 0.07199 4 H H60 0.19655 0.50956 0.74839 1.0 Uiso 0.07199 4 O O61 0.19235 0.56617 0.84036 1.0 Uiso 0.05537 4 C C62 0.15417 0.59999 0.76549 1.0 Uiso 0.05537 4 C C63 0.26109 0.61154 0.68214 1.0 Uiso 0.05537 4 C C64 0.45101 0.63161 0.52999 1.0 Uiso 0.05537 4 C C65 0.35471 0.58414 0.65747 1.0 Uiso 0.05537 4 C C66 0.26331 0.64872 0.62419 1.0 Uiso 0.05537 4 C C67 0.35937 0.65926 0.54878 1.0 Uiso 0.05537 4 C C68 0.45164 0.59425 0.58218 1.0 Uiso 0.05537 4 H H69 0.35634 0.55589 0.69623 1.0 Uiso 0.07199 4 H H70 0.1979 0.67406 0.63045 1.0 Uiso 0.07199 4 H H71 0.37698 0.69204 0.50036 1.0 Uiso 0.07199 4 H H72 0.53554 0.57335 0.56625 1.0 Uiso 0.07199 4 C C73 0.11894 0.63522 0.8488 1.0 Uiso 0.05537 4 H H74 0.02378 0.62878 0.88895 1.0 Uiso 0.07199 4 H H75 0.11267 0.66419 0.79231 1.0 Uiso 0.07199 4 C C76 0.2094 0.64348 0.95323 1.0 Uiso 0.05537 4 H H77 0.20594 0.61759 1.02221 1.0 Uiso 0.07199 4 H H78 0.30733 0.64601 0.9156 1.0 Uiso 0.07199 4 C C79 0.17572 0.68249 1.01684 1.0 Uiso 0.05537 4 H H80 0.07043 0.6836 1.02593 1.0 Uiso 0.07199 4 H H81 0.20562 0.70922 0.95818 1.0 Uiso 0.07199 4 N N82 0.23319 0.68941 1.14162 1.0 Uiso 0.05537 4 H H83 0.19431 0.67259 1.21477 1.0 Uiso 0.07199 4 C C84 0.22985 0.73151 1.18678 1.0 Uiso 0.05537 4 H H85 0.32867 0.73464 1.19593 1.0 Uiso 0.07199 4 H H86 0.17475 0.75103 1.11908 1.0 Uiso 0.07199 4 H H87 0.5693 0.1815 0.3647 1.0 Uiso 0.07199 4 C C88 0.64174 0.17092 0.21395 1.0 Uiso 0.05537 4 H H89 0.33834 0.63451 1.1569 1.0 Uiso 0.07199 4 H H90 0.40927 0.6753 1.04635 1.0 Uiso 0.07199 4 H H91 0.33599 0.62951 1.09271 1.0 Uiso 0.07199 4 F F92 0.54728 0.64189 0.45456 1.0 Uiso 0.05537 4 Br Br93 0.98489 0.71462 0.47958 1.0 Uiso 0.06318 4 Br Br94 0.4635 0.77023 0.41915 1.0 Uiso 0.06318 4 loop_ _atom_type_symbol _atom_type_number_in_cell C 160.0 H 176.0 N 16.0 O 8.0 F 8.0 Br 8.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "C20 H22 Br F N2 O" _chemical_formula_weight 405.31 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C3 1.392560(10) . 1_555 N C1 C4 1.301430(10) . 1_555 N C1 C16 1.524680(10) . 1_555 N C2 C5 1.397960(10) . 1_555 N C2 C6 1.379970(10) . 1_555 N C2 C10 1.465530(10) . 1_555 N C3 C1 1.392560(10) . 1_555 N C3 C6 1.387270(10) . 1_555 N C3 H9 2.001740(10) . 1_555 N C3 C12 1.495700(10) . 1_555 N C4 C1 1.301430(10) . 1_555 N C4 C5 1.391160(10) . 1_555 N C4 H7 1.256640(10) . 1_555 N C5 C2 1.397960(10) . 1_555 N C5 C4 1.391160(10) . 1_555 N C5 H8 1.145570(10) . 1_555 N C6 C2 1.379970(10) . 1_555 N C6 C3 1.387270(10) . 1_555 N C6 H9 1.035270(10) . 1_555 N H7 C4 1.256640(10) . 1_555 N H8 C5 1.145570(10) . 1_555 N H9 C3 2.001740(10) . 1_555 N H9 C6 1.035270(10) . 1_555 N C10 C2 1.465530(10) . 1_555 N C10 N11 1.143530(10) . 1_555 N N11 C10 1.143530(10) . 1_555 N C12 C3 1.495700(10) . 1_555 N C12 H13 1.139890(10) . 1_555 N C12 H14 1.140010(10) . -1_666 N C12 O15 1.442690(10) . 1_555 N H13 C12 1.139890(10) . 1_555 N H13 H14 1.872780(10) . -1_666 N H14 C12 1.140010(10) . -1_666 N H14 H13 1.872780(10) . -1_666 N O15 C12 1.442690(10) . 1_555 N O15 C16 1.439880(10) . 1_555 N C16 C1 1.524680(10) . 1_555 N C16 O15 1.439880(10) . 1_555 N C16 C17 1.521580(10) . 1_555 N C16 C27 1.528990(10) . 1_555 N C17 C16 1.521580(10) . 1_555 N C17 C19 1.384080(10) . 1_555 N C17 C20 1.381540(10) . 1_555 N C18 C21 1.355550(10) . 1_555 N C18 C22 1.351810(10) . 1_555 N C18 H26 1.949110(10) . 1_555 N C18 F46 1.356120(10) . 1_555 N C19 C17 1.384080(10) . 1_555 N C19 C22 1.381830(10) . 1_555 N C19 H23 1.02348 . 1_555 N C20 C17 1.381540(10) . 1_555 N C20 C21 1.381630(10) . 1_555 N C20 H24 1.129440(10) . 1_555 N C21 C18 1.355550(10) . 1_555 N C21 C20 1.381630(10) . 1_555 N C21 H25 1.260830(10) . 1_555 N C21 F46 2.327060(10) . 1_555 N C22 C18 1.351810(10) . 1_555 N C22 C19 1.381830(10) . 1_555 N C22 H23 1.872240(10) . 1_555 N C22 H26 1.153800(10) . 1_555 N C22 F46 2.327420(10) . 1_555 N H23 C19 1.02348 . 1_555 N H23 C22 1.872240(10) . 1_555 N H24 C20 1.129440(10) . 1_555 N H25 C21 1.260830(10) . 1_555 N H26 C18 1.949110(10) . 1_555 N H26 C22 1.153800(10) . 1_555 N H26 F46 2.237000(10) . 1_555 N C27 C16 1.528990(10) . 1_555 N C27 H28 1.140050(10) . 1_555 N C27 C30 1.500510(10) . 1_555 N C27 H31 1.139930(10) . -1_666 N H28 C27 1.140050(10) . 1_555 N H28 H31 1.850120(10) . -1_666 N H29 C30 1.140000(10) . -1_666 N H29 H32 1.864770(10) . -1_666 N C30 C27 1.500510(10) . 1_555 N C30 H29 1.140000(10) . -1_666 N C30 H32 1.139940(10) . 1_555 N C30 C33 1.496560(10) . 1_555 N C30 H37 2.053260(10) . 1_555 N H31 C27 1.139930(10) . -1_666 N H31 H28 1.850120(10) . -1_666 N H31 H87 1.746860(10) . 1_555 N H32 H29 1.864770(10) . -1_666 N H32 C30 1.139940(10) . 1_555 N C33 C30 1.496560(10) . 1_555 N C33 H34 1.140050(10) . -1_666 N C33 H35 1.139970(10) . 1_555 N C33 N36 1.504060(10) . 1_555 N C33 H37 1.757630(10) . 1_555 N C33 H45 1.972220(10) . 1_555 N H34 C33 1.140050(10) . -1_666 N H34 H35 1.853760(10) . -1_666 N H35 C33 1.139970(10) . 1_555 N H35 H34 1.853760(10) . -1_666 N H35 H45 1.137130(10) . 1_555 N N36 C33 1.504060(10) . 1_555 N N36 H37 1.06644 . 1_555 N N36 C38 1.481070(10) . 1_555 N N36 H40 1.939670(10) . 1_555 N N36 C42 1.488920(10) . 1_555 N H37 C30 2.053260(10) . 1_555 N H37 C33 1.757630(10) . 1_555 N H37 N36 1.06644 . 1_555 N H37 Br93 2.489660(10) . 1_555 N C38 N36 1.481070(10) . 1_555 N C38 H39 1.13994 . -1_666 N C38 H40 0.77447 . 1_555 N C38 H41 1.140040(10) . 1_555 N H39 C38 1.13994 . -1_666 N H39 H40 0.49233 . -1_666 N H39 H41 1.861650(10) . -1_666 N H40 N36 1.939670(10) . 1_555 N H40 C38 0.77447 . 1_555 N H40 H39 0.49233 . -1_666 N H40 H41 1.680620(10) . 1_555 N H41 C38 1.140040(10) . 1_555 N H41 H39 1.861650(10) . -1_666 N H41 H40 1.680620(10) . 1_555 N C42 N36 1.488920(10) . 1_555 N C42 H43 1.140060(10) . 2_656 N C42 H44 1.140120(10) . 1_555 N H43 C42 1.140060(10) . 2_646 N H43 H44 1.861730(10) . 2_646 N H44 C42 1.140120(10) . 1_555 N H44 H43 1.861720(10) . 2_656 N H45 C33 1.972220(10) . 1_555 N H45 H35 1.137130(10) . 1_555 N H45 Br93 2.161130(10) . -2_565 N F46 C18 1.356120(10) . 1_555 N F46 C21 2.327060(10) . 1_555 N F46 C22 2.327420(10) . 1_555 N F46 H26 2.237000(10) . 1_555 N C47 C49 1.374400(10) . 1_555 N C47 C50 1.384620(10) . 1_555 N C47 C62 1.516660(10) . 1_555 N C48 C51 1.392270(10) . 1_555 N C48 C52 1.388870(10) . 1_555 N C48 C56 1.430930(10) . 1_555 N C49 C47 1.374400(10) . 1_555 N C49 C52 1.377870(10) . 1_555 N C49 C58 1.496860(10) . 1_555 N C50 C47 1.384620(10) . 1_555 N C50 C51 1.369130(10) . 1_555 N C50 H53 1.196780(10) . 1_555 N C51 C48 1.392270(10) . 1_555 N C51 C50 1.369130(10) . 1_555 N C51 H54 1.204720(10) . 1_555 N C52 C48 1.388870(10) . 1_555 N C52 C49 1.377870(10) . 1_555 N C52 H55 1.073870(10) . 1_555 N H53 C50 1.196780(10) . 1_555 N H53 Br93 2.745600(10) . 1_455 N H54 C51 1.204720(10) . 1_555 N H55 C52 1.073870(10) . 1_555 N C56 C48 1.430930(10) . 1_555 N C56 N57 1.141450(10) . 1_555 N N57 C56 1.141450(10) . 1_555 N C58 C49 1.496860(10) . 1_555 N C58 H59 1.140020(10) . 1_555 N C58 H60 1.139890(10) . 1_555 N C58 O61 1.441230(10) . 1_555 N H59 C58 1.140020(10) . 1_555 N H59 H60 1.870270(10) . 1_555 N H60 C58 1.139890(10) . 1_555 N H60 H59 1.870270(10) . 1_555 N O61 C58 1.441230(10) . 1_555 N O61 C62 1.440500(10) . 1_555 N C62 C47 1.516660(10) . 1_555 N C62 O61 1.440500(10) . 1_555 N C62 C63 1.525270(10) . 1_555 N C62 C73 1.528080(10) . 1_555 N C63 C62 1.525270(10) . 1_555 N C63 C65 1.384650(10) . 1_555 N C63 C66 1.382410(10) . 1_555 N C64 C67 1.362940(10) . 1_555 N C64 C68 1.360090(10) . 1_555 N C64 F92 1.374960(10) . 1_555 N C65 C63 1.384650(10) . 1_555 N C65 C68 1.378060(10) . 1_555 N C65 H69 1.025250(10) . 1_555 N C66 C63 1.382410(10) . 1_555 N C66 C67 1.375300(10) . 1_555 N C66 H70 1.09742 . 1_555 N C67 C64 1.362940(10) . 1_555 N C67 C66 1.375300(10) . 1_555 N C67 H70 2.024630(10) . 1_555 N C67 H71 1.221430(10) . 1_555 N C67 F92 2.353390(10) . 1_555 N C68 C64 1.360090(10) . 1_555 N C68 C65 1.378060(10) . 1_555 N C68 H69 2.059940(10) . 1_555 N C68 H72 1.152530(10) . 1_555 N C68 F92 2.349020(10) . 1_555 N H69 C65 1.025250(10) . 1_555 N H69 C68 2.059940(10) . 1_555 N H70 C66 1.09742 . 1_555 N H70 C67 2.024630(10) . 1_555 N H71 C67 1.221430(10) . 1_555 N H72 C68 1.152530(10) . 1_555 N C73 C62 1.528080(10) . 1_555 N C73 H74 1.140010(10) . 1_555 N C73 H75 1.140030(10) . 2_656 N C73 C76 1.511340(10) . 1_555 N H74 C73 1.140010(10) . 1_555 N H74 H75 1.850780(10) . 2_656 N H75 C73 1.140040(10) . 2_646 N H75 H74 1.850780(10) . 2_646 N C76 C73 1.511340(10) . 1_555 N C76 H77 1.14003 . 2_656 N C76 H78 1.140030(10) . 1_555 N C76 C79 1.511250(10) . 1_555 N C76 H91 2.077930(10) . 1_555 N H77 C76 1.14003 . 2_646 N H77 H78 1.860470(10) . 2_646 N H77 H91 1.635110(10) . 2_646 N H78 C76 1.140030(10) . 1_555 N H78 H77 1.860470(10) . 2_656 N C79 C76 1.511250(10) . 1_555 N C79 H80 1.139970(10) . 1_555 N C79 H81 1.13989 . 2_656 N C79 N82 1.502610(10) . 1_555 N H80 C79 1.139970(10) . 1_555 N H80 H81 1.847430(10) . 2_656 N H81 C79 1.13989 . 2_646 N H81 H80 1.847430(10) . 2_646 N N82 C79 1.502610(10) . 1_555 N N82 H83 1.06283 . 1_555 N N82 C84 1.477060(10) . 1_555 N N82 H85 1.904060(10) . 2_656 N N82 C88 2.144610(10) . 2_656 N H83 N82 1.06283 . 1_555 N H83 C84 2.009850(10) . 1_555 N H83 C88 1.918550(10) . 2_656 N C84 N82 1.477060(10) . 1_555 N C84 H83 2.009850(10) . 1_555 N C84 H85 1.072160(10) . 2_656 N C84 H86 1.13992 . 1_555 N H85 N82 1.904060(10) . 2_646 N H85 C84 1.072160(10) . 2_646 N H85 H86 1.923390(10) . 2_646 N H86 C84 1.13992 . 1_555 N H86 H85 1.923390(10) . 2_656 N H86 Br93 2.772330(10) . -2_465 N H87 H31 1.746860(10) . 1_555 N H87 C88 1.861580(10) . 1_555 N H87 H89 1.861710(10) . 2_646 N H87 H90 1.013650(10) . 2_646 N C88 N82 2.144610(10) . 2_646 N C88 H83 1.918550(10) . 2_646 N C88 H87 1.861580(10) . 1_555 N C88 H89 1.861740(10) . 2_646 N H89 H87 1.861710(10) . 2_656 N H89 C88 1.861740(10) . 2_656 N H89 H91 0.7186 . 1_555 N H90 H87 1.013650(10) . 2_656 N H90 H91 1.783940(10) . 1_555 N H90 Br94 2.351590(10) . -2_565 N H91 C76 2.077930(10) . 1_555 N H91 H77 1.635110(10) . 2_656 N H91 H89 0.7186 . 1_555 N H91 H90 1.783940(10) . 1_555 N F92 C64 1.374960(10) . 1_555 N F92 C67 2.353390(10) . 1_555 N F92 C68 2.349020(10) . 1_555 N Br93 H37 2.489660(10) . 1_555 N Br93 H45 2.161130(10) . -2_564 N Br93 H53 2.745600(10) . 1_655 N Br93 H86 2.772330(10) . -2_664 N Br94 H90 2.351590(10) . -2_564 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 C1 C4 120.6462(4) 1_555 . 1_555 N C3 C1 C16 108.05670(30) 1_555 . 1_555 N C4 C1 C16 131.28619(20) 1_555 . 1_555 N C5 C2 C6 118.8733(4) 1_555 . 1_555 N C5 C2 C10 120.94610(30) 1_555 . 1_555 N C6 C2 C10 120.18060(30) 1_555 . 1_555 N C1 C3 C6 120.15090(30) 1_555 . 1_555 N C1 C3 C12 107.8845(4) 1_555 . 1_555 N C6 C3 C12 130.16000(30) 1_555 . 1_555 N C1 C4 C5 121.30540(30) 1_555 . 1_555 N C1 C4 H7 126.44900(30) 1_555 . 1_555 N C5 C4 H7 112.05820(30) 1_555 . 1_555 N C2 C5 C4 119.71560(30) 1_555 . 1_555 N C2 C5 H8 116.7977(4) 1_555 . 1_555 N C4 C5 H8 123.41780(30) 1_555 . 1_555 N C2 C6 C3 119.30860(30) 1_555 . 1_555 N C2 C6 H9 129.99229(30) 1_555 . 1_555 N C3 C6 H9 110.60070(30) 1_555 . 1_555 N C2 C10 N11 176.4693 1_555 . 1_555 N C3 C12 H13 110.4614(4) 1_555 . 1_555 N C3 C12 H14 109.4616(4) 1_555 . -1_666 N C3 C12 O15 103.3427(4) 1_555 . 1_555 N H13 C12 H14 110.45690(30) 1_555 . -1_666 N H13 C12 O15 110.4670(4) 1_555 . 1_555 N H14 C12 O15 112.4425(4) -1_666 . 1_555 N C12 O15 C16 108.9833(4) 1_555 . 1_555 N C1 C16 O15 103.87350(30) 1_555 . 1_555 N C1 C16 C17 112.3414(4) 1_555 . 1_555 N C1 C16 C27 106.8348(5) 1_555 . 1_555 N O15 C16 C17 106.9520(4) 1_555 . 1_555 N O15 C16 C27 105.64890(20) 1_555 . 1_555 N C17 C16 C27 119.85320(20) 1_555 . 1_555 N C16 C17 C19 121.25880(30) 1_555 . 1_555 N C16 C17 C20 120.54710(30) 1_555 . 1_555 N C19 C17 C20 118.1809(4) 1_555 . 1_555 N C21 C18 C22 123.2605(4) 1_555 . 1_555 N C21 C18 F46 118.22230(30) 1_555 . 1_555 N C22 C18 F46 118.51720(30) 1_555 . 1_555 N C17 C19 C22 121.14460(30) 1_555 . 1_555 N C17 C19 H23 137.62289(30) 1_555 . 1_555 N C22 C19 H23 101.1778(4) 1_555 . 1_555 N C17 C20 C21 121.06270(30) 1_555 . 1_555 N C17 C20 H24 113.6484(4) 1_555 . 1_555 N C21 C20 H24 125.26670(30) 1_555 . 1_555 N C18 C21 C20 118.20970(30) 1_555 . 1_555 N C18 C21 H25 131.63860(30) 1_555 . 1_555 N C20 C21 H25 110.15140(30) 1_555 . 1_555 N C18 C22 C19 118.14160(30) 1_555 . 1_555 N C18 C22 H26 101.8465(4) 1_555 . 1_555 N C19 C22 H26 140.01030(30) 1_555 . 1_555 N C16 C27 H28 108.47810(20) 1_555 . 1_555 N C16 C27 C30 115.2353(4) 1_555 . 1_555 N C16 C27 H31 109.46740(20) 1_555 . -1_666 N H28 C27 C30 108.47460(20) 1_555 . 1_555 N H28 C27 H31 108.4780(4) 1_555 . -1_666 N C30 C27 H31 106.5245(4) 1_555 . -1_666 N C27 C30 H29 109.4779(4) 1_555 . -1_666 N C27 C30 H32 109.75450(30) 1_555 . 1_555 N C27 C30 C33 107.7717(4) 1_555 . 1_555 N H29 C30 H32 109.7509(4) -1_666 . 1_555 N H29 C30 C33 110.30620(30) -1_666 . 1_555 N H32 C30 C33 109.7515(4) 1_555 . 1_555 N C30 C33 H34 109.47410(30) 1_555 . -1_666 N C30 C33 H35 108.78420(30) 1_555 . 1_555 N C30 C33 N36 113.5002(4) 1_555 . 1_555 N H34 C33 H35 108.7888(4) -1_666 . 1_555 N H34 C33 N36 107.41190(20) -1_666 . 1_555 N H35 C33 N36 108.78520(20) 1_555 . 1_555 N C33 H35 H45 120.01870(30) 1_555 . 1_555 N C33 N36 H37 84.4503(4) 1_555 . 1_555 N C33 N36 C38 112.0401(4) 1_555 . 1_555 N C33 N36 C42 111.21940(30) 1_555 . 1_555 N H37 N36 C38 121.7900(4) 1_555 . 1_555 N H37 N36 C42 114.1692(4) 1_555 . 1_555 N C38 N36 C42 110.3877(4) 1_555 . 1_555 N N36 C38 H39 109.4684(4) 1_555 . -1_666 N N36 C38 H40 114.9841(4) 1_555 . 1_555 N N36 C38 H41 109.4686(4) 1_555 . 1_555 N H39 C38 H40 20.22090(10) -1_666 . 1_555 N H39 C38 H41 109.4767(4) -1_666 . 1_555 N H40 C38 H41 121.5896(4) 1_555 . 1_555 N C38 H39 H40 32.93670(20) -1_666 . -1_666 N C38 H40 H39 126.84240(20) 1_555 . -1_666 N N36 C42 H43 109.4682(4) 1_555 . 2_656 N N36 C42 H44 109.47310(30) 1_555 . 1_555 N H43 C42 H44 109.4683 2_656 . 1_555 N H35 H45 Br93 135.67059(30) 1_555 . -2_576 N C49 C47 C50 120.37660(20) 1_555 . 1_555 N C49 C47 C62 109.48840(20) 1_555 . 1_555 N C50 C47 C62 130.0604(4) 1_555 . 1_555 N C51 C48 C52 119.83830(20) 1_555 . 1_555 N C51 C48 C56 119.79470(20) 1_555 . 1_555 N C52 C48 C56 120.3670(4) 1_555 . 1_555 N C47 C49 C52 120.06380(20) 1_555 . 1_555 N C47 C49 C58 108.90720(20) 1_555 . 1_555 N C52 C49 C58 130.8474(4) 1_555 . 1_555 N C47 C50 C51 120.0881(4) 1_555 . 1_555 N C47 C50 H53 128.71140(20) 1_555 . 1_555 N C51 C50 H53 111.20030(30) 1_555 . 1_555 N C48 C51 C50 119.85120(20) 1_555 . 1_555 N C48 C51 H54 114.77710(20) 1_555 . 1_555 N C50 C51 H54 125.3691(4) 1_555 . 1_555 N C48 C52 C49 119.7820(4) 1_555 . 1_555 N C48 C52 H55 121.62420(20) 1_555 . 1_555 N C49 C52 H55 118.58910(20) 1_555 . 1_555 N C48 C56 N57 177.299 1_555 . 1_555 N C49 C58 H59 109.4763(4) 1_555 . 1_555 N C49 C58 H60 110.2348(4) 1_555 . 1_555 N C49 C58 O61 104.7919(4) 1_555 . 1_555 N H59 C58 H60 110.2353(4) 1_555 . 1_555 N H59 C58 O61 111.74820(30) 1_555 . 1_555 N H60 C58 O61 110.2273(4) 1_555 . 1_555 N C58 O61 C62 110.8134(4) 1_555 . 1_555 N C47 C62 O61 104.0751(4) 1_555 . 1_555 N C47 C62 C63 110.4695(5) 1_555 . 1_555 N C47 C62 C73 113.2046(4) 1_555 . 1_555 N O61 C62 C63 108.65970(30) 1_555 . 1_555 N O61 C62 C73 109.0838(4) 1_555 . 1_555 N C63 C62 C73 111.03070(30) 1_555 . 1_555 N C62 C63 C65 120.6406(4) 1_555 . 1_555 N C62 C63 C66 120.85090(20) 1_555 . 1_555 N C65 C63 C66 118.41470(30) 1_555 . 1_555 N C67 C64 C68 123.08970(30) 1_555 . 1_555 N C67 C64 F92 118.5337(4) 1_555 . 1_555 N C68 C64 F92 118.37640(20) 1_555 . 1_555 N C63 C65 C68 121.1069(4) 1_555 . 1_555 N C63 C65 H69 121.63340(30) 1_555 . 1_555 N C68 C65 H69 117.23530(20) 1_555 . 1_555 N C63 C66 C67 121.10060(20) 1_555 . 1_555 N C63 C66 H70 129.44569(30) 1_555 . 1_555 N C67 C66 H70 109.4148(4) 1_555 . 1_555 N C64 C67 C66 118.1641(4) 1_555 . 1_555 N C64 C67 H71 114.4076(4) 1_555 . 1_555 N C66 C67 H71 127.29510(10) 1_555 . 1_555 N C64 C68 C65 118.03530(20) 1_555 . 1_555 N C64 C68 H72 118.74400(30) 1_555 . 1_555 N C65 C68 H72 123.1155(4) 1_555 . 1_555 N C62 C73 H74 108.53280(30) 1_555 . 1_555 N C62 C73 H75 109.4718(4) 1_555 . 2_656 N C62 C73 C76 114.94960(30) 1_555 . 1_555 N H74 C73 H75 108.53100(20) 1_555 . 2_656 N H74 C73 C76 108.5223(5) 1_555 . 1_555 N H75 C73 C76 106.66660(30) 2_656 . 1_555 N C73 C76 H77 109.48190(30) 1_555 . 2_656 N C73 C76 H78 109.3724(5) 1_555 . 1_555 N C73 C76 C79 110.06080(30) 1_555 . 1_555 N H77 C76 H78 109.36780(30) 2_656 . 1_555 N H77 C76 C79 109.1773(4) 2_656 . 1_555 N H78 C76 C79 109.36520(20) 1_555 . 1_555 N C76 C79 H80 108.23620(20) 1_555 . 1_555 N C76 C79 H81 109.4715(4) 1_555 . 2_656 N C76 C79 N82 116.51930(20) 1_555 . 1_555 N H80 C79 H81 108.25560(30) 1_555 . 2_656 N H80 C79 N82 108.2468(4) 1_555 . 1_555 N H81 C79 N82 105.84590(30) 2_656 . 1_555 N C79 N82 H83 115.9107(4) 1_555 . 1_555 N C79 N82 C84 115.66530(10) 1_555 . 1_555 N H83 N82 C84 103.4100(4) 1_555 . 1_555 N N82 C84 H85 95.32970(10) 1_555 . 2_656 N N82 C84 H86 109.46910(30) 1_555 . 1_555 N H85 C84 H86 120.76950(30) 2_656 . 1_555 N H87 H90 Br94 110.69170(30) 2_656 . -2_576 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#