#------------------------------------------------------------------------------
#$Date: 2023-11-17 02:01:01 +0200 (Fri, 17 Nov 2023) $
#$Revision: 287660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714482
loop_
_publ_author_name
'Sun, Dameng'
'Huang, Xin'
'Man, Ruo-Jun'
'Jia, Xinjie'
'Song, Xinluan'
'Wang, Sihan'
'Xue, Xingyong'
'Liu, Hongming'
'Ma, Zhen'
_publ_section_title
;
 Fe(II) complexes of 2,2':6',2"-terpyridine ligands functionalized with
 substituted-phenyl groups: Synthesis, crystal structures and anticancer
 potential
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02732E
_journal_year                    2023
_chemical_formula_moiety         'C42 H28 Br2 Fe N6, 2(Br), 0.5(H2 O)'
_chemical_formula_sum            'C42 H29 Br4 Fe N6 O0.5'
_chemical_formula_weight         1001.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-11-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.4960(10)
_cell_angle_beta                 90.3220(10)
_cell_angle_gamma                105.3680(10)
_cell_formula_units_Z            4
_cell_length_a                   8.74480(10)
_cell_length_b                   10.8183(2)
_cell_length_c                   42.8018(6)
_cell_measurement_reflns_used    23078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.8450
_cell_measurement_theta_min      1.8960
_cell_volume                     3900.11(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            47575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.454
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    4.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.89a'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.144
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         17378
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²+16.9127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14004
_reflns_number_total             17378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02732e2.cif
_cod_data_source_block           febr14
_cod_original_formula_sum        'C42 H29 Br4 Fe N6 O0.50'
_cod_database_code               7714482
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.613
_shelx_estimated_absorpt_t_min   0.496
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Br1A-C19 \\sim Br1-C19
 with sigma of 0.02
 Br4A-C82 \\sim Br4-C82
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Sof(Br1A)=Sof(Br7A)=Sof(Br8A)=1-FVAR(1)
 Sof(Br1)=Sof(Br7)=Sof(Br8)=FVAR(1)
 Sof(Br4A)=1-FVAR(2)
 Sof(Br4)=FVAR(2)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C49(H49), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70),
  C72(H72), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81),
 C83(H83), C84(H84)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.3978(3) 0.0129(2) 0.59084(5) 0.0246(4) Uani 0.470(3) 1 d D . P A 1
Br1A Br 0.3349(2) -0.0236(2) 0.58811(4) 0.0273(4) Uani 0.530(3) 1 d D . P A 2
Br2 Br 0.86927(7) 0.99435(5) 0.16019(2) 0.02762(12) Uani 1 1 d . . . . .
Fe1 Fe 0.63314(7) 0.50438(6) 0.37710(2) 0.01241(13) Uani 1 1 d . . . . .
N1 N 0.7608(4) 0.6356(4) 0.40731(9) 0.0167(8) Uani 1 1 d . . . . .
N2 N 0.5862(4) 0.4160(3) 0.41400(8) 0.0135(7) Uani 1 1 d . . . . .
N3 N 0.4978(4) 0.3412(3) 0.35912(8) 0.0141(8) Uani 1 1 d . . . . .
N4 N 0.8238(4) 0.4500(3) 0.36446(8) 0.0145(8) Uani 1 1 d . . . . .
N5 N 0.6766(4) 0.5916(3) 0.33973(8) 0.0135(7) Uani 1 1 d . . . . .
N6 N 0.4545(4) 0.5846(3) 0.37683(8) 0.0141(8) Uani 1 1 d . . . . .
C1 C 0.8540(5) 0.7515(4) 0.40080(12) 0.0211(10) Uani 1 1 d . . . . .
H1 H 0.856986 0.777133 0.380304 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9454(6) 0.8340(5) 0.42334(12) 0.0279(12) Uani 1 1 d . . . . .
H2 H 1.008949 0.913482 0.418023 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9414(6) 0.7974(5) 0.45376(13) 0.0293(12) Uani 1 1 d . . . . .
H3 H 1.002558 0.851705 0.469214 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8455(6) 0.6788(5) 0.46114(11) 0.0220(10) Uani 1 1 d . . . . .
H4 H 0.841151 0.652663 0.481606 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7557(5) 0.5994(4) 0.43756(10) 0.0174(9) Uani 1 1 d . . . . .
C6 C 0.6516(5) 0.4710(4) 0.44178(10) 0.0166(9) Uani 1 1 d . . . . .
C7 C 0.6205(6) 0.4054(5) 0.46909(10) 0.0207(10) Uani 1 1 d . . . . .
H7 H 0.667073 0.443834 0.487905 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5188(6) 0.2811(5) 0.46835(10) 0.0194(10) Uani 1 1 d . . . . .
C9 C 0.4491(5) 0.2274(4) 0.43954(10) 0.0179(9) Uani 1 1 d . . . . .
H9 H 0.378150 0.146271 0.438410 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4872(5) 0.2964(4) 0.41272(10) 0.0152(9) Uani 1 1 d . . . . .
C11 C 0.4358(5) 0.2519(4) 0.38040(9) 0.0133(9) Uani 1 1 d . . . . .
C12 C 0.3430(5) 0.1305(4) 0.37140(11) 0.0185(10) Uani 1 1 d . . . . .
H12 H 0.299830 0.072058 0.386381 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3153(5) 0.0972(4) 0.34003(10) 0.0178(9) Uani 1 1 d . . . . .
H13 H 0.254661 0.015648 0.333562 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3794(5) 0.1871(4) 0.31822(10) 0.0171(9) Uani 1 1 d . . . . .
H14 H 0.362752 0.166261 0.296934 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4685(5) 0.3084(4) 0.32850(9) 0.0130(9) Uani 1 1 d . . . . .
H15 H 0.509189 0.368937 0.313814 0.016 Uiso 1 1 calc R U . . .
C16 C 0.4851(6) 0.2065(5) 0.49656(10) 0.0225(11) Uani 1 1 d . . . . .
C17 C 0.5937(8) 0.2304(5) 0.52160(12) 0.0399(15) Uani 1 1 d . . . . .
H17 H 0.689497 0.292740 0.520155 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5607(9) 0.1630(6) 0.54844(13) 0.0460(17) Uani 1 1 d . U . . .
H18 H 0.633913 0.178857 0.564953 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4166(8) 0.0709(6) 0.55052(11) 0.0371(15) Uani 1 1 d D U . . .
C20 C 0.3099(7) 0.0422(6) 0.52595(12) 0.0330(13) Uani 1 1 d . . . . .
H20 H 0.215479 -0.021762 0.527266 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3457(6) 0.1103(5) 0.49926(11) 0.0264(11) Uani 1 1 d . . . . .
H21 H 0.273903 0.090997 0.482497 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8927(5) 0.3724(4) 0.37959(10) 0.0163(9) Uani 1 1 d . . . . .
H22 H 0.853634 0.343586 0.398880 0.020 Uiso 1 1 calc R U . . .
C23 C 1.0210(5) 0.3334(4) 0.36740(11) 0.0184(10) Uani 1 1 d . . . . .
H23 H 1.065860 0.278706 0.378241 0.022 Uiso 1 1 calc R U . . .
C24 C 1.0806(5) 0.3779(4) 0.33876(10) 0.0177(9) Uani 1 1 d . . . . .
H24 H 1.165358 0.352385 0.330138 0.021 Uiso 1 1 calc R U . . .
C25 C 1.0135(5) 0.4599(4) 0.32320(10) 0.0156(9) Uani 1 1 d . . . . .
H25 H 1.053153 0.491323 0.304155 0.019 Uiso 1 1 calc R U . . .
C26 C 0.8858(5) 0.4948(4) 0.33642(10) 0.0134(9) Uani 1 1 d . . . . .
C27 C 0.8006(5) 0.5799(4) 0.32214(10) 0.0139(9) Uani 1 1 d . . . . .
C28 C 0.8343(5) 0.6415(4) 0.29432(9) 0.0122(8) Uani 1 1 d . . . . .
H28 H 0.920963 0.633492 0.282708 0.015 Uiso 1 1 calc R U . . .
C29 C 0.7365(5) 0.7164(4) 0.28367(10) 0.0133(9) Uani 1 1 d . . . . .
C30 C 0.6059(5) 0.7228(4) 0.30212(10) 0.0147(9) Uani 1 1 d . . . . .
H30 H 0.536818 0.769192 0.295620 0.018 Uiso 1 1 calc R U . . .
C31 C 0.5801(5) 0.6608(4) 0.32973(10) 0.0144(9) Uani 1 1 d . . . . .
C32 C 0.4508(5) 0.6580(4) 0.35163(10) 0.0125(9) Uani 1 1 d . . . . .
C33 C 0.3352(5) 0.7224(4) 0.34757(11) 0.0179(9) Uani 1 1 d . . . . .
H33 H 0.336904 0.772910 0.330472 0.021 Uiso 1 1 calc R U . . .
C34 C 0.2165(5) 0.7099(5) 0.36965(11) 0.0213(10) Uani 1 1 d . . . . .
H34 H 0.137189 0.751745 0.367433 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2174(5) 0.6344(4) 0.39497(11) 0.0196(10) Uani 1 1 d . . . . .
H35 H 0.138781 0.624827 0.409897 0.024 Uiso 1 1 calc R U . . .
C36 C 0.3373(5) 0.5736(4) 0.39769(10) 0.0173(9) Uani 1 1 d . . . . .
H36 H 0.336960 0.522729 0.414675 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7696(5) 0.7857(4) 0.25446(10) 0.0152(9) Uani 1 1 d . . . . .
C38 C 0.8994(6) 0.7778(5) 0.23587(11) 0.0253(11) Uani 1 1 d . . . . .
H38 H 0.966065 0.729011 0.242157 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9287(6) 0.8418(5) 0.20840(11) 0.0265(11) Uani 1 1 d . . . . .
H39 H 1.014153 0.835573 0.196178 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8307(6) 0.9150(4) 0.19917(10) 0.0187(10) Uani 1 1 d . . . . .
C41 C 0.7047(5) 0.9277(4) 0.21711(10) 0.0176(9) Uani 1 1 d . . . . .
H41 H 0.640930 0.978892 0.210864 0.021 Uiso 1 1 calc R U . . .
C42 C 0.6748(5) 0.8632(4) 0.24444(10) 0.0161(9) Uani 1 1 d . . . . .
H42 H 0.589678 0.871321 0.256538 0.019 Uiso 1 1 calc R U . . .
Br3 Br 0.86140(6) -0.00904(5) 0.34538(2) 0.02731(12) Uani 1 1 d . . . . .
Br4 Br 0.9347(8) 0.9296(6) -0.08968(10) 0.0375(10) Uani 0.69(5) 1 d D . P B 1
Br4A Br 0.966(5) 0.953(3) -0.0881(4) 0.061(4) Uani 0.31(5) 1 d D . P B 2
Fe2 Fe 0.98834(7) 0.50651(6) 0.13204(2) 0.01388(14) Uani 1 1 d . . . . .
N7 N 0.8040(4) 0.5589(4) 0.14947(8) 0.0154(8) Uani 1 1 d . . . . .
N8 N 0.9726(4) 0.4268(3) 0.17051(8) 0.0142(8) Uani 1 1 d . . . . .
N9 N 1.1704(4) 0.4326(4) 0.12829(8) 0.0158(8) Uani 1 1 d . . . . .
N10 N 0.8477(4) 0.3612(4) 0.10754(9) 0.0192(8) Uani 1 1 d . . . . .
N11 N 0.9956(4) 0.5820(4) 0.09331(8) 0.0170(8) Uani 1 1 d . . . . .
N12 N 1.1360(4) 0.6744(4) 0.14324(8) 0.0149(8) Uani 1 1 d . . . . .
C43 C 0.7241(5) 0.6350(4) 0.13685(10) 0.0171(9) Uani 1 1 d . . . . .
H43 H 0.754473 0.667949 0.117453 0.020 Uiso 1 1 calc R U . . .
C44 C 0.5984(6) 0.6664(5) 0.15158(11) 0.0200(10) Uani 1 1 d . . . . .
H44 H 0.545228 0.719080 0.142083 0.024 Uiso 1 1 calc R U . . .
C45 C 0.5519(5) 0.6190(5) 0.18051(11) 0.0198(10) Uani 1 1 d . . . . .
H45 H 0.468206 0.640034 0.190812 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6321(5) 0.5398(5) 0.19383(10) 0.0182(10) Uani 1 1 d . . . . .
H46 H 0.602826 0.506187 0.213213 0.022 Uiso 1 1 calc R U . . .
C47 C 0.7568(5) 0.5111(4) 0.17788(10) 0.0144(9) Uani 1 1 d . . . . .
C48 C 0.8536(5) 0.4308(4) 0.19003(10) 0.0156(9) Uani 1 1 d . . . . .
C49 C 0.8307(5) 0.3629(4) 0.21703(10) 0.0169(9) Uani 1 1 d . . . . .
H49 H 0.746405 0.365456 0.229961 0.020 Uiso 1 1 calc R U . . .
C50 C 0.9342(5) 0.2907(4) 0.22476(10) 0.0146(9) Uani 1 1 d . . . . .
C51 C 1.0596(5) 0.2901(4) 0.20446(10) 0.0147(9) Uani 1 1 d . . . . .
H51 H 1.132714 0.244760 0.209214 0.018 Uiso 1 1 calc R U . . .
C52 C 1.0741(5) 0.3570(4) 0.17749(10) 0.0150(9) Uani 1 1 d . . . . .
C53 C 1.1938(5) 0.3649(4) 0.15307(11) 0.0166(9) Uani 1 1 d . . . . .
C54 C 1.3191(6) 0.3086(5) 0.15476(11) 0.0217(10) Uani 1 1 d . . . . .
H54 H 1.330936 0.260059 0.171582 0.026 Uiso 1 1 calc R U . . .
C55 C 1.4263(6) 0.3275(5) 0.13034(12) 0.0268(11) Uani 1 1 d . . . . .
H55 H 1.512510 0.292345 0.130758 0.032 Uiso 1 1 calc R U . . .
C56 C 1.4042(6) 0.3983(5) 0.10557(13) 0.0297(12) Uani 1 1 d . . . . .
H56 H 1.475946 0.412028 0.089312 0.036 Uiso 1 1 calc R U . . .
C57 C 1.2752(6) 0.4489(5) 0.10497(11) 0.0227(10) Uani 1 1 d . . . . .
H57 H 1.260278 0.495527 0.087996 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9138(5) 0.2160(4) 0.25357(10) 0.0160(9) Uani 1 1 d . . . . .
C59 C 1.0141(5) 0.1388(5) 0.26026(10) 0.0182(9) Uani 1 1 d . . . . .
H59 H 1.094712 0.134701 0.246493 0.022 Uiso 1 1 calc R U . . .
C60 C 0.9967(5) 0.0687(5) 0.28676(10) 0.0187(10) Uani 1 1 d . . . . .
H60 H 1.063115 0.016508 0.290698 0.022 Uiso 1 1 calc R U . . .
C61 C 0.8791(6) 0.0774(4) 0.30725(10) 0.0196(10) Uani 1 1 d . . . . .
C62 C 0.7748(6) 0.1493(5) 0.30140(11) 0.0217(10) Uani 1 1 d . . . . .
H62 H 0.694085 0.151626 0.315291 0.026 Uiso 1 1 calc R U . . .
C63 C 0.7914(6) 0.2183(5) 0.27450(10) 0.0205(10) Uani 1 1 d . . . . .
H63 H 0.720860 0.266673 0.270283 0.025 Uiso 1 1 calc R U . . .
C64 C 0.7815(5) 0.2424(5) 0.11669(13) 0.0241(11) Uani 1 1 d . . . . .
H64 H 0.805733 0.221350 0.136617 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6790(6) 0.1501(5) 0.09787(14) 0.0326(13) Uani 1 1 d . . . . .
H65 H 0.635767 0.068447 0.105033 0.039 Uiso 1 1 calc R U . . .
C66 C 0.6409(6) 0.1799(6) 0.06823(14) 0.0369(14) Uani 1 1 d . . . . .
H66 H 0.569524 0.119511 0.055437 0.044 Uiso 1 1 calc R U . . .
C67 C 0.7107(6) 0.3009(5) 0.05792(13) 0.0318(13) Uani 1 1 d . . . . .
H67 H 0.687468 0.322616 0.037998 0.038 Uiso 1 1 calc R U . . .
C68 C 0.8155(6) 0.3892(5) 0.07747(11) 0.0209(10) Uani 1 1 d . . . . .
C69 C 0.9040(6) 0.5179(5) 0.06933(10) 0.0212(10) Uani 1 1 d . . . . .
C70 C 0.8991(6) 0.5749(5) 0.04109(11) 0.0279(12) Uani 1 1 d . . . . .
H70 H 0.834118 0.530098 0.024796 0.033 Uiso 1 1 calc R U . . .
C71 C 0.9922(7) 0.7001(5) 0.03711(11) 0.0277(12) Uani 1 1 d . . . . .
C72 C 1.0911(6) 0.7622(5) 0.06207(11) 0.0238(11) Uani 1 1 d . . . . .
H72 H 1.157908 0.843925 0.059907 0.029 Uiso 1 1 calc R U . . .
C73 C 1.0893(5) 0.7019(4) 0.08993(10) 0.0175(9) Uani 1 1 d . . . . .
C74 C 1.1749(5) 0.7547(4) 0.11925(10) 0.0152(9) Uani 1 1 d . . . . .
C75 C 1.2837(6) 0.8742(5) 0.12336(11) 0.0210(10) Uani 1 1 d . . . . .
H75 H 1.311245 0.926784 0.106538 0.025 Uiso 1 1 calc R U . . .
C76 C 1.3505(6) 0.9142(5) 0.15264(12) 0.0225(10) Uani 1 1 d . . . . .
H76 H 1.421203 0.994814 0.155935 0.027 Uiso 1 1 calc R U . . .
C77 C 1.3103(6) 0.8323(5) 0.17696(11) 0.0201(10) Uani 1 1 d . . . . .
H77 H 1.353677 0.857015 0.196875 0.024 Uiso 1 1 calc R U . . .
C78 C 1.2049(5) 0.7133(4) 0.17133(10) 0.0169(9) Uani 1 1 d . . . . .
H78 H 1.180639 0.657851 0.187674 0.020 Uiso 1 1 calc R U . . .
C79 C 0.9804(7) 0.7642(6) 0.00760(11) 0.0321(13) Uani 1 1 d . . . . .
C80 C 1.1043(7) 0.8628(6) -0.00259(11) 0.0323(13) Uani 1 1 d . . . . .
H80 H 1.196165 0.892155 0.009624 0.039 Uiso 1 1 calc R U . . .
C81 C 1.0917(8) 0.9179(6) -0.03099(12) 0.0354(14) Uani 1 1 d . . . . .
H81 H 1.173779 0.984525 -0.037751 0.043 Uiso 1 1 calc R U . . .
C82 C 0.9559(8) 0.8722(6) -0.04876(12) 0.0386(15) Uani 1 1 d D . . . .
C83 C 0.8278(9) 0.7799(7) -0.03867(13) 0.0453(16) Uani 1 1 d . . . . .
H83 H 0.734918 0.753425 -0.050658 0.054 Uiso 1 1 calc R U . . .
C84 C 0.8408(8) 0.7277(7) -0.01035(13) 0.0444(16) Uani 1 1 d . . . . .
H84 H 0.754310 0.666521 -0.002994 0.053 Uiso 1 1 calc R U . . .
Br5 Br 0.40596(6) 0.13193(5) 0.22555(2) 0.02218(11) Uani 1 1 d . . . . .
Br6 Br 0.23079(6) -0.39495(4) 0.25161(2) 0.01935(11) Uani 1 1 d . . . . .
Br7 Br 0.04737(13) 0.19916(11) 0.44632(2) 0.0247(4) Uani 0.470(3) 1 d . . P A 1
Br8 Br 0.07942(13) 0.43207(11) 0.46302(2) 0.0212(4) Uani 0.470(3) 1 d . . P A 1
Br7A Br 0.0709(16) 0.1498(14) 0.4366(4) 0.536(9) Uani 0.530(3) 1 d . . P A 2
Br8A Br 0.101(2) 0.4920(18) 0.4678(3) 0.629(12) Uani 0.530(3) 1 d . . P A 2
O1 O 0.3092(5) -0.0975(4) 0.28111(8) 0.0308(8) Uani 1 1 d G . . C 4
H1A H 0.272734 -0.172450 0.272804 0.046 Uiso 1 1 d G U . C 4
H1B H 0.325912 -0.043317 0.266929 0.046 Uiso 1 1 d G U . C 4
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
N1 Fe1 N4 91.00(15) . . ?
N2 Fe1 N1 80.47(16) . . ?
N2 Fe1 N3 81.20(15) . . ?
N2 Fe1 N4 99.55(15) . . ?
N2 Fe1 N5 178.96(16) . . ?
N2 Fe1 N6 98.61(15) . . ?
N3 Fe1 N1 161.51(15) . . ?
N3 Fe1 N4 89.72(15) . . ?
N3 Fe1 N6 91.65(15) . . ?
N5 Fe1 N1 100.43(16) . . ?
N5 Fe1 N3 97.93(15) . . ?
N5 Fe1 N4 81.00(15) . . ?
N5 Fe1 N6 80.83(15) . . ?
N6 Fe1 N1 93.40(15) . . ?
N6 Fe1 N4 161.78(15) . . ?
C1 N1 Fe1 126.8(3) . . ?
C1 N1 C5 118.3(4) . . ?
C5 N1 Fe1 114.8(3) . . ?
C6 N2 Fe1 120.5(3) . . ?
C10 N2 Fe1 119.3(3) . . ?
C10 N2 C6 120.2(4) . . ?
C11 N3 Fe1 115.0(3) . . ?
C15 N3 Fe1 126.7(3) . . ?
C15 N3 C11 118.3(4) . . ?
C22 N4 Fe1 127.2(3) . . ?
C22 N4 C26 118.2(4) . . ?
C26 N4 Fe1 114.6(3) . . ?
C27 N5 Fe1 120.0(3) . . ?
C31 N5 Fe1 120.0(3) . . ?
C31 N5 C27 119.9(4) . . ?
C32 N6 Fe1 114.3(3) . . ?
C36 N6 Fe1 128.2(3) . . ?
C36 N6 C32 117.5(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 125.1(4) . . ?
N2 C6 C5 110.8(4) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 128.3(4) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 C16 122.0(4) . . ?
C9 C8 C16 119.8(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.2(4) . . ?
N2 C10 C11 111.7(4) . . ?
C9 C10 C11 127.0(4) . . ?
N3 C11 C10 112.7(4) . . ?
N3 C11 C12 122.0(4) . . ?
C12 C11 C10 125.2(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.0(4) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C8 120.7(5) . . ?
C21 C16 C8 121.5(4) . . ?
C21 C16 C17 117.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 Br1 108.6(4) . . ?
C18 C19 Br1A 126.0(4) . . ?
C20 C19 Br1 129.9(5) . . ?
C20 C19 Br1A 112.6(5) . . ?
C20 C19 C18 121.3(5) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(6) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
N4 C22 H22 118.9 . . ?
N4 C22 C23 122.3(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
N4 C26 C25 122.1(4) . . ?
N4 C26 C27 113.1(4) . . ?
C25 C26 C27 124.7(4) . . ?
N5 C27 C26 111.3(4) . . ?
N5 C27 C28 121.3(4) . . ?
C28 C27 C26 127.4(4) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C37 121.6(4) . . ?
C30 C29 C28 117.2(4) . . ?
C30 C29 C37 121.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
N5 C31 C30 121.6(4) . . ?
N5 C31 C32 111.3(4) . . ?
C30 C31 C32 127.1(4) . . ?
N6 C32 C31 113.5(4) . . ?
N6 C32 C33 122.6(4) . . ?
C33 C32 C31 123.9(4) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
N6 C36 C35 123.0(4) . . ?
N6 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C29 121.0(4) . . ?
C42 C37 C29 121.4(4) . . ?
C42 C37 C38 117.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 Br2 118.2(4) . . ?
C39 C40 C41 121.3(4) . . ?
C41 C40 Br2 120.4(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
N8 Fe2 N7 80.48(15) . . ?
N8 Fe2 N9 81.04(15) . . ?
N8 Fe2 N10 97.07(16) . . ?
N8 Fe2 N12 101.18(16) . . ?
N9 Fe2 N7 161.43(15) . . ?
N9 Fe2 N10 92.50(15) . . ?
N9 Fe2 N12 89.11(15) . . ?
N10 Fe2 N7 91.53(15) . . ?
N11 Fe2 N7 98.32(16) . . ?
N11 Fe2 N8 177.66(17) . . ?
N11 Fe2 N9 100.22(16) . . ?
N11 Fe2 N10 80.94(17) . . ?
N11 Fe2 N12 80.84(16) . . ?
N12 Fe2 N7 92.72(15) . . ?
N12 Fe2 N10 161.70(16) . . ?
C43 N7 Fe2 127.8(3) . . ?
C43 N7 C47 117.8(4) . . ?
C47 N7 Fe2 114.4(3) . . ?
C48 N8 Fe2 120.5(3) . . ?
C48 N8 C52 119.7(4) . . ?
C52 N8 Fe2 119.6(3) . . ?
C53 N9 Fe2 114.7(3) . . ?
C57 N9 Fe2 126.5(3) . . ?
C57 N9 C53 118.7(4) . . ?
C64 N10 Fe2 128.0(4) . . ?
C64 N10 C68 117.8(4) . . ?
C68 N10 Fe2 114.2(3) . . ?
C69 N11 Fe2 119.7(3) . . ?
C69 N11 C73 120.5(4) . . ?
C73 N11 Fe2 119.8(3) . . ?
C74 N12 Fe2 115.1(3) . . ?
C78 N12 Fe2 126.5(3) . . ?
C78 N12 C74 118.4(4) . . ?
N7 C43 H43 118.8 . . ?
N7 C43 C44 122.5(4) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.8(4) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(4) . . ?
C47 C46 H46 120.5 . . ?
N7 C47 C46 122.3(4) . . ?
N7 C47 C48 113.7(4) . . ?
C46 C47 C48 124.0(4) . . ?
N8 C48 C47 110.8(4) . . ?
N8 C48 C49 121.5(4) . . ?
C49 C48 C47 127.7(4) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 117.8(4) . . ?
C49 C50 C58 121.5(4) . . ?
C51 C50 C58 120.6(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
N8 C52 C51 121.3(4) . . ?
N8 C52 C53 110.9(4) . . ?
C51 C52 C53 127.8(4) . . ?
N9 C53 C52 113.6(4) . . ?
N9 C53 C54 122.5(4) . . ?
C54 C53 C52 123.9(4) . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.6(5) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(5) . . ?
C57 C56 H56 120.1 . . ?
N9 C57 C56 121.7(5) . . ?
N9 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C59 C58 C50 120.9(4) . . ?
C59 C58 C63 117.8(4) . . ?
C63 C58 C50 121.2(4) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.7(4) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.6(4) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 Br3 119.5(4) . . ?
C60 C61 C62 122.0(4) . . ?
C62 C61 Br3 118.5(4) . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.1(4) . . ?
C63 C62 H62 120.4 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
N10 C64 H64 118.6 . . ?
N10 C64 C65 122.8(5) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.4(5) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 118.9(5) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(5) . . ?
C68 C67 H67 120.3 . . ?
N10 C68 C67 121.5(5) . . ?
N10 C68 C69 112.8(4) . . ?
C67 C68 C69 125.6(5) . . ?
N11 C69 C68 112.0(4) . . ?
N11 C69 C70 120.8(5) . . ?
C70 C69 C68 127.2(4) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(5) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C79 120.1(5) . . ?
C72 C71 C70 117.8(5) . . ?
C72 C71 C79 122.0(5) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72 120.1 . . ?
N11 C73 C72 121.0(4) . . ?
N11 C73 C74 111.2(4) . . ?
C72 C73 C74 127.7(4) . . ?
N12 C74 C73 113.0(4) . . ?
N12 C74 C75 121.5(4) . . ?
C75 C74 C73 125.5(4) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.8(4) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 H77 120.4 . . ?
C78 C77 C76 119.2(4) . . ?
C78 C77 H77 120.4 . . ?
N12 C78 C77 122.7(4) . . ?
N12 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C80 C79 C71 121.9(5) . . ?
C80 C79 C84 118.3(5) . . ?
C84 C79 C71 119.8(5) . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.4(6) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.6 . . ?
C82 C81 C80 118.8(6) . . ?
C82 C81 H81 120.6 . . ?
C81 C82 Br4 122.0(5) . . ?
C81 C82 Br4A 112.6(14) . . ?
C81 C82 C83 122.4(5) . . ?
C83 C82 Br4 115.6(5) . . ?
C83 C82 Br4A 125.0(14) . . ?
C82 C83 H83 120.9 . . ?
C82 C83 C84 118.2(6) . . ?
C84 C83 H83 120.9 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.7(6) . . ?
C83 C84 H84 119.2 . . ?
H1A O1 H1B 109.3 . . ?
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
Br1 C19 1.855(5) . ?
Br1A C19 1.978(6) . ?
Br2 C40 1.901(4) . ?
Fe1 N1 1.980(4) . ?
Fe1 N2 1.873(4) . ?
Fe1 N3 1.968(4) . ?
Fe1 N4 1.980(4) . ?
Fe1 N5 1.881(4) . ?
Fe1 N6 1.978(4) . ?
N1 C1 1.343(6) . ?
N1 C5 1.367(6) . ?
N2 C6 1.358(6) . ?
N2 C10 1.352(6) . ?
N3 C11 1.365(6) . ?
N3 C15 1.348(5) . ?
N4 C22 1.341(6) . ?
N4 C26 1.374(6) . ?
N5 C27 1.354(5) . ?
N5 C31 1.347(6) . ?
N6 C32 1.372(6) . ?
N6 C36 1.347(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(6) . ?
C5 C6 1.464(6) . ?
C6 C7 1.385(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(7) . ?
C8 C9 1.404(6) . ?
C8 C16 1.470(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(6) . ?
C10 C11 1.473(6) . ?
C11 C12 1.385(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(7) . ?
C16 C21 1.387(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(10) . ?
C19 C20 1.371(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.396(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(6) . ?
C26 C27 1.477(6) . ?
C27 C28 1.384(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.410(6) . ?
C29 C30 1.408(6) . ?
C29 C37 1.477(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 C32 1.467(6) . ?
C32 C33 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.409(6) . ?
C37 C42 1.404(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(7) . ?
C40 C41 1.379(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(6) . ?
C42 H42 0.9300 . ?
Br3 C61 1.903(4) . ?
Br4 C82 1.908(7) . ?
Br4A C82 1.924(12) . ?
Fe2 N7 1.984(4) . ?
Fe2 N8 1.880(4) . ?
Fe2 N9 1.966(4) . ?
Fe2 N10 1.975(4) . ?
Fe2 N11 1.874(4) . ?
Fe2 N12 1.967(4) . ?
N7 C43 1.341(6) . ?
N7 C47 1.365(6) . ?
N8 C48 1.346(5) . ?
N8 C52 1.349(6) . ?
N9 C53 1.359(6) . ?
N9 C57 1.344(6) . ?
N10 C64 1.339(6) . ?
N10 C68 1.379(6) . ?
N11 C69 1.345(6) . ?
N11 C73 1.352(6) . ?
N12 C74 1.360(6) . ?
N12 C78 1.341(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(6) . ?
C47 C48 1.471(6) . ?
C48 C49 1.384(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.390(6) . ?
C50 C51 1.404(6) . ?
C50 C58 1.489(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(6) . ?
C52 C53 1.472(6) . ?
C53 C54 1.391(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.378(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.398(6) . ?
C58 C63 1.404(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.375(7) . ?
C61 C62 1.375(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.378(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.383(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(7) . ?
C68 C69 1.460(7) . ?
C69 C70 1.386(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.401(8) . ?
C71 C72 1.400(7) . ?
C71 C79 1.483(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.383(6) . ?
C73 C74 1.470(6) . ?
C74 C75 1.391(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.382(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.383(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.381(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.391(8) . ?
C79 C84 1.394(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.393(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.370(9) . ?
C82 C83 1.374(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.376(8) . ?
C84 H84 0.9300 . ?
Br7 Br8 2.5307(16) . ?
O1 H1A 0.8497 . ?
O1 H1B 0.8487 . ?
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
Br1 C19 C20 C21 172.3(4) . . . . ?
Br1A C19 C20 C21 174.0(4) . . . . ?
Br2 C40 C41 C42 176.5(3) . . . . ?
Fe1 N1 C1 C2 -176.4(4) . . . . ?
Fe1 N1 C5 C4 176.7(3) . . . . ?
Fe1 N1 C5 C6 -1.9(5) . . . . ?
Fe1 N2 C6 C5 -0.2(5) . . . . ?
Fe1 N2 C6 C7 -178.6(3) . . . . ?
Fe1 N2 C10 C9 180.0(3) . . . . ?
Fe1 N2 C10 C11 2.6(5) . . . . ?
Fe1 N3 C11 C10 -1.3(5) . . . . ?
Fe1 N3 C11 C12 -177.5(3) . . . . ?
Fe1 N3 C15 C14 175.6(3) . . . . ?
Fe1 N4 C22 C23 175.5(3) . . . . ?
Fe1 N4 C26 C25 -176.2(3) . . . . ?
Fe1 N4 C26 C27 2.7(5) . . . . ?
Fe1 N5 C27 C26 0.0(5) . . . . ?
Fe1 N5 C27 C28 179.1(3) . . . . ?
Fe1 N5 C31 C30 -178.2(3) . . . . ?
Fe1 N5 C31 C32 1.2(5) . . . . ?
Fe1 N6 C32 C31 0.6(4) . . . . ?
Fe1 N6 C32 C33 -179.5(3) . . . . ?
Fe1 N6 C36 C35 -179.8(3) . . . . ?
N1 Fe1 N2 C6 -0.6(3) . . . . ?
N1 Fe1 N2 C10 179.8(3) . . . . ?
N1 Fe1 N5 C27 90.5(3) . . . . ?
N1 Fe1 N5 C31 -92.6(3) . . . . ?
N1 C1 C2 C3 -0.3(8) . . . . ?
N1 C5 C6 N2 1.4(5) . . . . ?
N1 C5 C6 C7 179.5(5) . . . . ?
N2 C6 C7 C8 -0.8(7) . . . . ?
N2 C10 C11 N3 -0.7(5) . . . . ?
N2 C10 C11 C12 175.4(4) . . . . ?
N3 Fe1 N2 C6 177.0(4) . . . . ?
N3 Fe1 N2 C10 -2.6(3) . . . . ?
N3 Fe1 N5 C27 -87.3(3) . . . . ?
N3 Fe1 N5 C31 89.6(3) . . . . ?
N3 C11 C12 C13 1.7(7) . . . . ?
N4 Fe1 N2 C6 88.8(3) . . . . ?
N4 Fe1 N2 C10 -90.8(3) . . . . ?
N4 Fe1 N5 C27 1.1(3) . . . . ?
N4 Fe1 N5 C31 178.1(3) . . . . ?
N4 C22 C23 C24 0.8(7) . . . . ?
N4 C26 C27 N5 -1.8(5) . . . . ?
N4 C26 C27 C28 179.2(4) . . . . ?
N5 C27 C28 C29 -1.0(6) . . . . ?
N5 C31 C32 N6 -1.1(5) . . . . ?
N5 C31 C32 C33 179.0(4) . . . . ?
N6 Fe1 N2 C6 -92.6(3) . . . . ?
N6 Fe1 N2 C10 87.7(3) . . . . ?
N6 Fe1 N5 C27 -177.7(3) . . . . ?
N6 Fe1 N5 C31 -0.8(3) . . . . ?
N6 C32 C33 C34 -1.4(7) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
C1 N1 C5 C6 -179.4(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 C6 178.8(5) . . . . ?
C4 C5 C6 N2 -177.2(4) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
C5 C6 C7 C8 -178.8(5) . . . . ?
C6 N2 C10 C9 0.4(6) . . . . ?
C6 N2 C10 C11 -177.1(4) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C6 C7 C8 C16 178.5(5) . . . . ?
C7 C8 C9 C10 2.3(7) . . . . ?
C7 C8 C16 C17 -25.5(7) . . . . ?
C7 C8 C16 C21 154.6(5) . . . . ?
C8 C9 C10 N2 -2.1(7) . . . . ?
C8 C9 C10 C11 175.0(4) . . . . ?
C8 C16 C17 C18 178.2(5) . . . . ?
C8 C16 C21 C20 -177.8(5) . . . . ?
C9 C8 C16 C17 153.9(5) . . . . ?
C9 C8 C16 C21 -26.0(7) . . . . ?
C9 C10 C11 N3 -177.9(4) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C10 N2 C6 C5 179.4(4) . . . . ?
C10 N2 C6 C7 1.1(7) . . . . ?
C10 C11 C12 C13 -174.1(4) . . . . ?
C11 N3 C15 C14 -0.7(6) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 N3 1.4(7) . . . . ?
C15 N3 C11 C10 175.4(4) . . . . ?
C15 N3 C11 C12 -0.8(6) . . . . ?
C16 C8 C9 C10 -177.1(4) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C17 C16 C21 C20 2.3(8) . . . . ?
C17 C18 C19 Br1 -172.9(5) . . . . ?
C17 C18 C19 Br1A -173.1(5) . . . . ?
C17 C18 C19 C20 2.8(9) . . . . ?
C18 C19 C20 C21 -2.4(8) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C21 C16 C17 C18 -1.9(8) . . . . ?
C22 N4 C26 C25 1.6(6) . . . . ?
C22 N4 C26 C27 -179.6(4) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 N4 -0.2(7) . . . . ?
C24 C25 C26 C27 -178.9(4) . . . . ?
C25 C26 C27 N5 177.0(4) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C26 N4 C22 C23 -1.9(6) . . . . ?
C26 C27 C28 C29 177.9(4) . . . . ?
C27 N5 C31 C30 -1.2(6) . . . . ?
C27 N5 C31 C32 178.2(4) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C27 C28 C29 C37 178.8(4) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C28 C29 C37 C38 1.0(7) . . . . ?
C28 C29 C37 C42 -178.0(4) . . . . ?
C29 C30 C31 N5 -0.8(7) . . . . ?
C29 C30 C31 C32 179.9(4) . . . . ?
C29 C37 C38 C39 179.3(5) . . . . ?
C29 C37 C42 C41 -179.7(4) . . . . ?
C30 C29 C37 C38 -179.3(4) . . . . ?
C30 C29 C37 C42 1.7(6) . . . . ?
C30 C31 C32 N6 178.3(4) . . . . ?
C30 C31 C32 C33 -1.6(7) . . . . ?
C31 N5 C27 C26 -177.0(4) . . . . ?
C31 N5 C27 C28 2.1(6) . . . . ?
C31 C32 C33 C34 178.6(4) . . . . ?
C32 N6 C36 C35 -1.3(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 N6 0.3(7) . . . . ?
C36 N6 C32 C31 -178.1(4) . . . . ?
C36 N6 C32 C33 1.8(6) . . . . ?
C37 C29 C30 C31 -177.9(4) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C37 C42 C41 1.3(7) . . . . ?
C38 C39 C40 Br2 -176.9(4) . . . . ?
C38 C39 C40 C41 1.1(8) . . . . ?
C39 C40 C41 C42 -1.5(7) . . . . ?
C40 C41 C42 C37 0.3(7) . . . . ?
C42 C37 C38 C39 -1.6(7) . . . . ?
Br3 C61 C62 C63 176.6(4) . . . . ?
Br4 C82 C83 C84 175.1(5) . . . . ?
Br4A C82 C83 C84 177.8(8) . . . . ?
Fe2 N7 C43 C44 -178.9(3) . . . . ?
Fe2 N7 C47 C46 178.7(3) . . . . ?
Fe2 N7 C47 C48 0.5(5) . . . . ?
Fe2 N8 C48 C47 -4.5(5) . . . . ?
Fe2 N8 C48 C49 173.8(3) . . . . ?
Fe2 N8 C52 C51 -175.6(3) . . . . ?
Fe2 N8 C52 C53 4.6(5) . . . . ?
Fe2 N9 C53 C52 1.8(5) . . . . ?
Fe2 N9 C53 C54 -178.4(4) . . . . ?
Fe2 N9 C57 C56 176.3(4) . . . . ?
Fe2 N10 C64 C65 177.0(4) . . . . ?
Fe2 N10 C68 C67 -175.7(4) . . . . ?
Fe2 N10 C68 C69 5.1(5) . . . . ?
Fe2 N11 C69 C68 -3.5(5) . . . . ?
Fe2 N11 C69 C70 175.6(4) . . . . ?
Fe2 N11 C73 C72 -176.8(4) . . . . ?
Fe2 N11 C73 C74 0.2(5) . . . . ?
Fe2 N12 C74 C73 3.8(5) . . . . ?
Fe2 N12 C74 C75 -177.0(3) . . . . ?
Fe2 N12 C78 C77 178.5(3) . . . . ?
N7 Fe2 N8 C48 3.9(3) . . . . ?
N7 Fe2 N8 C52 178.8(4) . . . . ?
N7 Fe2 N11 C69 -85.3(4) . . . . ?
N7 Fe2 N11 C73 92.9(4) . . . . ?
N7 C43 C44 C45 0.4(7) . . . . ?
N7 C47 C48 N8 2.4(5) . . . . ?
N7 C47 C48 C49 -175.8(4) . . . . ?
N8 C48 C49 C50 1.4(7) . . . . ?
N8 C52 C53 N9 -4.0(5) . . . . ?
N8 C52 C53 C54 176.3(4) . . . . ?
N9 Fe2 N8 C48 -177.9(4) . . . . ?
N9 Fe2 N8 C52 -3.0(3) . . . . ?
N9 Fe2 N11 C69 95.9(4) . . . . ?
N9 Fe2 N11 C73 -86.0(4) . . . . ?
N9 C53 C54 C55 2.3(7) . . . . ?
N10 Fe2 N8 C48 -86.5(3) . . . . ?
N10 Fe2 N8 C52 88.5(3) . . . . ?
N10 Fe2 N11 C69 5.0(3) . . . . ?
N10 Fe2 N11 C73 -176.9(4) . . . . ?
N10 C64 C65 C66 -0.3(7) . . . . ?
N10 C68 C69 N11 -1.3(6) . . . . ?
N10 C68 C69 C70 179.7(5) . . . . ?
N11 C69 C70 C71 1.0(7) . . . . ?
N11 C73 C74 N12 -2.6(5) . . . . ?
N11 C73 C74 C75 178.2(4) . . . . ?
N12 Fe2 N8 C48 94.8(3) . . . . ?
N12 Fe2 N8 C52 -90.3(3) . . . . ?
N12 Fe2 N11 C69 -176.7(4) . . . . ?
N12 Fe2 N11 C73 1.4(3) . . . . ?
N12 C74 C75 C76 -1.9(7) . . . . ?
C43 N7 C47 C46 -0.7(6) . . . . ?
C43 N7 C47 C48 -178.9(4) . . . . ?
C43 C44 C45 C46 -0.7(7) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C45 C46 C47 N7 0.3(7) . . . . ?
C45 C46 C47 C48 178.3(4) . . . . ?
C46 C47 C48 N8 -175.8(4) . . . . ?
C46 C47 C48 C49 6.0(8) . . . . ?
C47 N7 C43 C44 0.3(7) . . . . ?
C47 C48 C49 C50 179.4(4) . . . . ?
C48 N8 C52 C51 -0.6(6) . . . . ?
C48 N8 C52 C53 179.6(4) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C48 C49 C50 C58 -179.9(4) . . . . ?
C49 C50 C51 C52 -1.7(6) . . . . ?
C49 C50 C58 C59 176.8(4) . . . . ?
C49 C50 C58 C63 -1.7(7) . . . . ?
C50 C51 C52 N8 2.1(7) . . . . ?
C50 C51 C52 C53 -178.1(4) . . . . ?
C50 C58 C59 C60 -179.8(4) . . . . ?
C50 C58 C63 C62 -179.4(4) . . . . ?
C51 C50 C58 C59 -3.1(6) . . . . ?
C51 C50 C58 C63 178.3(4) . . . . ?
C51 C52 C53 N9 176.2(4) . . . . ?
C51 C52 C53 C54 -3.5(7) . . . . ?
C52 N8 C48 C47 -179.5(4) . . . . ?
C52 N8 C48 C49 -1.2(6) . . . . ?
C52 C53 C54 C55 -178.0(4) . . . . ?
C53 N9 C57 C56 0.3(7) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C54 C55 C56 C57 -0.7(8) . . . . ?
C55 C56 C57 N9 1.0(8) . . . . ?
C57 N9 C53 C52 178.2(4) . . . . ?
C57 N9 C53 C54 -2.0(7) . . . . ?
C58 C50 C51 C52 178.2(4) . . . . ?
C58 C59 C60 C61 -1.2(7) . . . . ?
C59 C58 C63 C62 2.0(7) . . . . ?
C59 C60 C61 Br3 -175.7(3) . . . . ?
C59 C60 C61 C62 2.9(7) . . . . ?
C60 C61 C62 C63 -2.0(7) . . . . ?
C61 C62 C63 C58 -0.5(7) . . . . ?
C63 C58 C59 C60 -1.2(7) . . . . ?
C64 N10 C68 C67 3.9(7) . . . . ?
C64 N10 C68 C69 -175.4(4) . . . . ?
C64 C65 C66 C67 1.9(8) . . . . ?
C65 C66 C67 C68 -0.5(8) . . . . ?
C66 C67 C68 N10 -2.4(7) . . . . ?
C66 C67 C68 C69 176.8(5) . . . . ?
C67 C68 C69 N11 179.5(5) . . . . ?
C67 C68 C69 C70 0.5(8) . . . . ?
C68 N10 C64 C65 -2.6(7) . . . . ?
C68 C69 C70 C71 179.9(5) . . . . ?
C69 N11 C73 C72 1.3(7) . . . . ?
C69 N11 C73 C74 178.3(4) . . . . ?
C69 C70 C71 C72 1.6(8) . . . . ?
C69 C70 C71 C79 -176.5(5) . . . . ?
C70 C71 C72 C73 -2.8(7) . . . . ?
C70 C71 C79 C80 -155.4(5) . . . . ?
C70 C71 C79 C84 26.1(8) . . . . ?
C71 C72 C73 N11 1.4(7) . . . . ?
C71 C72 C73 C74 -175.1(5) . . . . ?
C71 C79 C80 C81 177.7(5) . . . . ?
C71 C79 C84 C83 -176.5(6) . . . . ?
C72 C71 C79 C80 26.5(8) . . . . ?
C72 C71 C79 C84 -152.0(6) . . . . ?
C72 C73 C74 N12 174.2(4) . . . . ?
C72 C73 C74 C75 -5.0(8) . . . . ?
C73 N11 C69 C68 178.4(4) . . . . ?
C73 N11 C69 C70 -2.5(7) . . . . ?
C73 C74 C75 C76 177.2(4) . . . . ?
C74 N12 C78 C77 1.6(6) . . . . ?
C74 C75 C76 C77 1.8(7) . . . . ?
C75 C76 C77 C78 0.0(7) . . . . ?
C76 C77 C78 N12 -1.7(7) . . . . ?
C78 N12 C74 C73 -179.0(4) . . . . ?
C78 N12 C74 C75 0.2(6) . . . . ?
C79 C71 C72 C73 175.3(5) . . . . ?
C79 C80 C81 C82 -0.7(8) . . . . ?
C80 C79 C84 C83 4.9(9) . . . . ?
C80 C81 C82 Br4 -174.0(4) . . . . ?
C80 C81 C82 Br4A -176.6(7) . . . . ?
C80 C81 C82 C83 4.4(8) . . . . ?
C81 C82 C83 C84 -3.3(9) . . . . ?
C82 C83 C84 C79 -1.4(10) . . . . ?
C84 C79 C80 C81 -3.8(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.913 0.000 268.4 106.9 '10 H2O'
2 0.434 0.402 0.264 22.3 10.4 '1 H2O'
3 0.566 0.598 0.736 22.3 9.9 '1 H2O'
