#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:18:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127030.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_7127030
loop_
_publ_author_name
'Sekine, Yoshihiro'
'Chen, Jian'
'Eguchi, Naoki'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Fine tuning of intra-lattice electron transfers through site doping in
 tetraoxolene-bridged iron honeycomb layers.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10867
_journal_page_last               10870
_journal_paper_doi               10.1039/d0cc03808c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'Br1.08 C18 Cl4.92 Fe2 O12, 2(C12 H28 N), 2(C3 H6 O), O'
_chemical_formula_sum            'C48 H70 Br1.08 Cl4.92 Fe2 N2 O15'
_chemical_formula_weight         1287.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-29
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:19:11 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.042(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2837(8)
_cell_length_b                   21.7936(7)
_cell_length_c                   14.4042(6)
_cell_measurement_reflns_used    8973
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      31.0610
_cell_measurement_theta_min      1.7500
_cell_volume                     6054.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0149811000
_diffrn_orient_matrix_UB_12      -0.0019088000
_diffrn_orient_matrix_UB_13      -0.0514086000
_diffrn_orient_matrix_UB_21      -0.0335621000
_diffrn_orient_matrix_UB_22      0.0016711000
_diffrn_orient_matrix_UB_23      0.0053037000
_diffrn_orient_matrix_UB_31      0.0008406000
_diffrn_orient_matrix_UB_32      0.0324588000
_diffrn_orient_matrix_UB_33      -0.0033114000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.1250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.366
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13874
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0774P)²+13.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6833
_reflns_number_total             13874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03808c2.cif
_cod_data_source_block           Br-018_CCDC-2014808_R1
_cod_depositor_comments
'Adding full bibliography for 7127029--7127048.cif.'
_cod_database_code               7127030
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H70 Cl4.92 Br1.08 Fe2 N2 O15'
_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.
;
_reflns_odcompleteness_completeness 91.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.40
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-Br5
 1.88 with sigma of 0.02
 Cl1-C3
 1.73 with sigma of 0.02
 C3-Br1
 1.88 with sigma of 0.02
 C6-Br2
 1.88 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Cl1) = Uanis(Br1)
Uanis(Cl2) = Uanis(Br2)
Uanis(Cl6) = Uanis(Br6)
4. Others
 Fixed Sof: Cl5(0.815) Cl2(0.825) Cl3(0.82) Cl4(0.82) Cl6(0.815) Cl1(0.825)
 O15(0.5) O16(0.5) Br3(0.18) Br4(0.18) Br6(0.185) Br2(0.175) Br5(0.185)
 Br1(0.175)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C38(H38A,H38B), C37(H37A,H37B), C19(H19A,H19B), C25(H25A,
 H25B), C22(H22A,H22B), C29(H29A,H29B), C41(H41A,H41B), C34(H34A,H34B),
 C31(H31A,H31B), C28(H28A,H28B), C20(H20A,H20B), C26(H26A,H26B), C35(H35A,H35B),
  C23(H23A,H23B), C32(H32A,H32B)
5.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C36(H36A,
 H36B,H36C), C48(H48A,H48B,H48C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.22019(5) 0.31959(4) 0.39456(6) 0.0227(2) Uani 1 1 d . . . . .
Fe2 Fe 0.24046(5) 0.68311(4) 0.40945(6) 0.0223(2) Uani 1 1 d . . . . .
Cl5 Cl 0.1030(3) 0.6729(4) 0.0551(8) 0.0209(11) Uani 0.815 1 d . . P A 2
Cl2 Cl 0.0798(6) 0.1799(4) 0.5327(9) 0.0261(12) Uani 0.825 1 d . . P B 2
Cl3 Cl 0.0947(10) 0.5077(7) 0.4741(15) 0.0271(19) Uani 0.82 1 d . . P C 2
Cl4 Cl 0.3797(3) 0.4981(4) 0.3705(6) 0.0239(10) Uani 0.82 1 d . . P D 2
Cl6 Cl 0.3837(8) 0.8160(4) 0.2605(10) 0.0320(15) Uani 0.815 1 d . . P E 2
Cl1 Cl 0.3648(3) 0.3143(2) 0.7467(5) 0.0312(10) Uani 0.825 1 d D . P F 2
O10 O 0.1868(2) 0.75697(17) -0.0378(3) 0.0232(9) Uani 1 1 d . . . . .
O4 O 0.1614(2) 0.17999(18) 0.7540(3) 0.0241(9) Uani 1 1 d . . . . .
O1 O 0.1650(2) 0.26176(18) 0.4485(3) 0.0253(10) Uani 1 1 d . . . . .
O6 O 0.1814(2) 0.61160(18) 0.4362(3) 0.0248(10) Uani 1 1 d . . . . .
O7 O 0.2983(2) 0.60701(18) 0.3966(3) 0.0248(10) Uani 1 1 d . . . . .
O12 O 0.2969(2) 0.73856(18) 0.3547(3) 0.0254(10) Uani 1 1 d . . . . .
O2 O 0.2813(2) 0.31483(18) 0.5341(3) 0.0260(10) Uani 1 1 d . . . . .
O5 O 0.1668(2) 0.39645(18) 0.4203(3) 0.0260(10) Uani 1 1 d . . . . .
O11 O 0.3021(2) 0.81365(18) 0.0484(3) 0.0267(10) Uani 1 1 d . . . . .
O3 O 0.2761(2) 0.23668(18) 0.8394(3) 0.0261(10) Uani 1 1 d . . . . .
O9 O 0.1832(2) 0.68047(17) 0.2699(3) 0.0237(9) Uani 1 1 d . . . . .
O8 O 0.2841(2) 0.39203(18) 0.3822(3) 0.0262(10) Uani 1 1 d . . . . .
N2 N 0.0479(3) 0.8521(2) 0.2283(4) 0.0310(13) Uani 1 1 d . . . . .
N1 N 0.5088(3) 0.7004(2) 0.5080(4) 0.0311(13) Uani 1 1 d . . . . .
C13 C 0.2086(3) 0.7111(3) 0.2117(4) 0.0224(13) Uani 1 1 d . . . . .
C15 C 0.2111(3) 0.7503(3) 0.0560(4) 0.0200(13) Uani 1 1 d . . . . .
C18 C 0.2739(3) 0.7442(3) 0.2605(4) 0.0238(14) Uani 1 1 d . . . . .
C10 C 0.2717(3) 0.5558(3) 0.4040(4) 0.0227(14) Uani 1 1 d . . . . .
C16 C 0.2760(3) 0.7832(3) 0.1047(4) 0.0232(14) Uani 1 1 d . . . . .
C5 C 0.1872(3) 0.2107(3) 0.6974(4) 0.0229(14) Uani 1 1 d . . . . .
C14 C 0.1810(3) 0.7142(3) 0.1107(4) 0.0225(14) Uani 1 1 d D . . . .
C6 C 0.1583(3) 0.2166(3) 0.5965(4) 0.0226(13) Uani 1 1 d D . . . .
C9 C 0.2023(3) 0.5584(3) 0.4270(4) 0.0239(14) Uani 1 1 d . . . . .
C2 C 0.2549(3) 0.2840(3) 0.5903(4) 0.0230(14) Uani 1 1 d . . . . .
C4 C 0.2529(3) 0.2432(3) 0.7452(4) 0.0252(14) Uani 1 1 d . . . . .
C17 C 0.3050(3) 0.7788(3) 0.2055(5) 0.0272(15) Uani 1 1 d . . . . .
C7 C 0.1952(3) 0.4473(3) 0.4197(4) 0.0257(14) Uani 1 1 d . . . . .
C12 C 0.2644(3) 0.4453(3) 0.3970(4) 0.0257(14) Uani 1 1 d . . . . .
C3 C 0.2846(3) 0.2782(3) 0.6908(4) 0.0271(15) Uani 1 1 d D . . . .
C11 C 0.2993(3) 0.4990(3) 0.3924(4) 0.0244(14) Uani 1 1 d . . . . .
C1 C 0.1892(3) 0.2528(3) 0.5413(4) 0.0239(14) Uani 1 1 d . . . . .
C8 C 0.1694(3) 0.5043(3) 0.4374(4) 0.0251(14) Uani 1 1 d . . . . .
C40 C 0.0594(3) 0.7838(3) 0.2498(5) 0.0316(16) Uani 1 1 d . . . . .
H40A H 0.0847 0.7668 0.2067 0.038 Uiso 1 1 calc R U . . .
H40B H 0.0898 0.7790 0.3179 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0140(4) 0.8307(3) 0.0425(5) 0.0392(18) Uani 1 1 d . . . . .
H38A H 0.0144 0.7857 0.0522 0.047 Uiso 1 1 calc R U . . .
H38B H 0.0600 0.8432 0.0391 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0011(4) 0.8627(3) 0.1264(5) 0.0370(17) Uani 1 1 d . . . . .
H37A H -0.0481 0.8504 0.1261 0.044 Uiso 1 1 calc R U . . .
H37B H -0.0025 0.9073 0.1134 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5309(4) 0.6614(3) 0.6000(5) 0.0368(17) Uani 1 1 d . . . . .
H19A H 0.5738 0.6391 0.6015 0.044 Uiso 1 1 calc R U . . .
H19B H 0.5426 0.6891 0.6572 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5712(3) 0.7395(3) 0.5097(5) 0.0357(17) Uani 1 1 d . . . . .
H25A H 0.5860 0.7621 0.5724 0.043 Uiso 1 1 calc R U . . .
H25B H 0.6096 0.7117 0.5089 0.043 Uiso 1 1 calc R U . . .
C42 C 0.0154(4) 0.6779(3) 0.2487(6) 0.0408(18) Uani 1 1 d . . . . .
H42A H 0.0395 0.6670 0.2018 0.061 Uiso 1 1 calc R U . . .
H42B H -0.0264 0.6527 0.2369 0.061 Uiso 1 1 calc R U . . .
H42C H 0.0461 0.6707 0.3152 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4468(3) 0.7397(3) 0.5068(5) 0.0346(17) Uani 1 1 d . . . . .
H22A H 0.4308 0.7614 0.4433 0.042 Uiso 1 1 calc R U . . .
H22B H 0.4088 0.7122 0.5103 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5407(4) 0.6154(3) 0.4069(5) 0.0406(18) Uani 1 1 d . . . . .
H29A H 0.5480 0.5832 0.4575 0.049 Uiso 1 1 calc R U . . .
H29B H 0.5853 0.6368 0.4160 0.049 Uiso 1 1 calc R U . . .
C41 C -0.0050(3) 0.7456(3) 0.2368(5) 0.0342(16) Uani 1 1 d . . . . .
H41A H -0.0384 0.7528 0.1712 0.041 Uiso 1 1 calc R U . . .
H41B H -0.0275 0.7575 0.2862 0.041 Uiso 1 1 calc R U . . .
C34 C 0.0156(4) 0.8797(3) 0.2999(5) 0.0366(17) Uani 1 1 d . . . . .
H34A H 0.0460 0.8708 0.3669 0.044 Uiso 1 1 calc R U . . .
H34B H -0.0294 0.8594 0.2916 0.044 Uiso 1 1 calc R U . . .
C39 C -0.0416(4) 0.8478(3) -0.0513(5) 0.0446(19) Uani 1 1 d . . . . .
H39A H -0.0401 0.8192 -0.1031 0.067 Uiso 1 1 calc R U . . .
H39B H -0.0336 0.8896 -0.0700 0.067 Uiso 1 1 calc R U . . .
H39C H -0.0873 0.8455 -0.0414 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1178(4) 0.8811(3) 0.2365(6) 0.0437(19) Uani 1 1 d . . . . .
H31A H 0.1391 0.8579 0.1941 0.052 Uiso 1 1 calc R U . . .
H31B H 0.1096 0.9235 0.2107 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4868(4) 0.6608(3) 0.4170(5) 0.0361(17) Uani 1 1 d . . . . .
H28A H 0.4446 0.6378 0.4166 0.043 Uiso 1 1 calc R U . . .
H28B H 0.4741 0.6880 0.3591 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4781(4) 0.6149(3) 0.6110(5) 0.0395(18) Uani 1 1 d . . . . .
H20A H 0.4732 0.5814 0.5630 0.047 Uiso 1 1 calc R U . . .
H20B H 0.4324 0.6349 0.5986 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5614(4) 0.7856(4) 0.4278(6) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.5558 0.7637 0.3656 0.056 Uiso 1 1 calc R U . . .
H26B H 0.5189 0.8100 0.4206 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5026(4) 0.5889(3) 0.7149(5) 0.048(2) Uani 1 1 d . . . . .
H21A H 0.4693 0.5581 0.7222 0.071 Uiso 1 1 calc R U . . .
H21B H 0.5059 0.6221 0.7619 0.071 Uiso 1 1 calc R U . . .
H21C H 0.5482 0.5697 0.7269 0.071 Uiso 1 1 calc R U . . .
C35 C 0.0038(5) 0.9487(3) 0.2899(6) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.0477 0.9696 0.2925 0.059 Uiso 1 1 calc R U . . .
H35B H -0.0309 0.9581 0.2261 0.059 Uiso 1 1 calc R U . . .
O14 O 0.1321(4) 1.0350(3) 0.2748(8) 0.126(3) Uani 1 1 d . U . . .
C30 C 0.5157(4) 0.5861(4) 0.3048(5) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.5140 0.6174 0.2553 0.082 Uiso 1 1 calc R U . . .
H30B H 0.4693 0.5687 0.2936 0.082 Uiso 1 1 calc R U . . .
H30C H 0.5479 0.5535 0.3005 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4583(4) 0.7862(4) 0.5861(6) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.5000 0.8109 0.5898 0.066 Uiso 1 1 calc R U . . .
H23B H 0.4660 0.7653 0.6496 0.066 Uiso 1 1 calc R U . . .
C32 C 0.1691(4) 0.8836(4) 0.3381(6) 0.059(3) Uani 1 1 d . . . . .
H32A H 0.1752 0.8421 0.3674 0.071 Uiso 1 1 calc R U . . .
H32B H 0.1513 0.9110 0.3797 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3939(4) 0.8288(3) 0.5647(6) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.3879 0.8508 0.5034 0.079 Uiso 1 1 calc R U . . .
H24B H 0.4006 0.8583 0.6181 0.079 Uiso 1 1 calc R U . . .
H24C H 0.3525 0.8040 0.5592 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6234(4) 0.8279(3) 0.4495(7) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.6201 0.8533 0.3920 0.085 Uiso 1 1 calc R U . . .
H27B H 0.6660 0.8035 0.4657 0.085 Uiso 1 1 calc R U . . .
H27C H 0.6244 0.8545 0.5049 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2383(4) 0.9074(4) 0.3336(7) 0.072(3) Uani 1 1 d . . . . .
H33A H 0.2517 0.8849 0.2833 0.108 Uiso 1 1 calc R U . . .
H33B H 0.2736 0.9014 0.3971 0.108 Uiso 1 1 calc R U . . .
H33C H 0.2343 0.9512 0.3175 0.108 Uiso 1 1 calc R U . . .
O13 O 0.3329(6) 0.4957(4) 0.0820(9) 0.160(5) Uani 1 1 d . . . . .
C46 C 0.1752(5) 1.0743(4) 0.2699(8) 0.073(3) Uani 1 1 d . . . . .
C36 C -0.0217(6) 0.9719(4) 0.3715(7) 0.089(4) Uani 1 1 d . . . . .
H36A H 0.0058 0.9533 0.4334 0.133 Uiso 1 1 calc R U . . .
H36B H -0.0706 0.9607 0.3582 0.133 Uiso 1 1 calc R U . . .
H36C H -0.0169 1.0166 0.3760 0.133 Uiso 1 1 calc R U . . .
C43 C 0.2795(7) 0.4974(5) 0.1035(9) 0.090(4) Uani 1 1 d . . . . .
C48 C 0.2158(6) 1.0685(5) 0.1977(7) 0.089(3) Uani 1 1 d . . . . .
H48A H 0.2038 1.0298 0.1619 0.133 Uiso 1 1 calc R U . . .
H48B H 0.2656 1.0692 0.2330 0.133 Uiso 1 1 calc R U . . .
H48C H 0.2041 1.1029 0.1515 0.133 Uiso 1 1 calc R U . . .
C45 C 0.2522(6) 0.5580(5) 0.1252(8) 0.099(4) Uani 1 1 d . . . . .
H45A H 0.2739 0.5683 0.1942 0.148 Uiso 1 1 calc R U . . .
H45B H 0.2018 0.5553 0.1113 0.148 Uiso 1 1 calc R U . . .
H45C H 0.2631 0.5899 0.0843 0.148 Uiso 1 1 calc R U . . .
C47 C 0.1859(6) 1.1289(5) 0.3363(8) 0.102(4) Uani 1 1 d . . . . .
H47A H 0.1639 1.1650 0.2987 0.152 Uiso 1 1 calc R U . . .
H47B H 0.2357 1.1365 0.3655 0.152 Uiso 1 1 calc R U . . .
H47C H 0.1651 1.1209 0.3881 0.152 Uiso 1 1 calc R U . . .
C44 C 0.2397(7) 0.4422(5) 0.1164(10) 0.122(5) Uani 1 1 d . . . . .
H44A H 0.2673 0.4053 0.1170 0.183 Uiso 1 1 calc R U . . .
H44B H 0.1962 0.4398 0.0624 0.183 Uiso 1 1 calc R U . . .
H44C H 0.2294 0.4454 0.1784 0.183 Uiso 1 1 calc R U . . .
O15 O 0.442(2) 0.5035(13) -0.068(2) 0.242(16) Uani 0.5 1 d . U P G 3
O16 O 0.4881(14) 0.439(2) -0.012(3) 0.279(18) Uani 0.5 1 d . U P G -3
Br3 Br 0.0845(19) 0.5134(15) 0.464(3) 0.033(5) Uani 0.18 1 d . . P C -2
Br4 Br 0.3809(9) 0.4934(9) 0.3623(15) 0.061(5) Uani 0.18 1 d . . P D -2
Br6 Br 0.3790(15) 0.8290(9) 0.267(2) 0.0320(15) Uani 0.185 1 d . . P E -2
Br2 Br 0.0801(13) 0.1686(10) 0.539(2) 0.0261(12) Uani 0.175 1 d D . P B -2
Br5 Br 0.1040(9) 0.6703(9) 0.0441(17) 0.048(5) Uani 0.185 1 d D . P A -2
Br1 Br 0.3562(7) 0.3294(6) 0.7554(11) 0.0312(10) Uani 0.175 1 d D . P F -2
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'
Cl Cl 0.1484 0.1585 '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
O4 Fe1 O2 176.90(17) 4_565 . ?
O4 Fe1 O5 89.81(16) 4_565 . ?
O4 Fe1 O8 95.80(17) 4_565 . ?
O1 Fe1 O4 99.55(17) . 4_565 ?
O1 Fe1 O2 79.91(16) . . ?
O1 Fe1 O5 93.04(16) . . ?
O1 Fe1 O8 161.77(17) . . ?
O2 Fe1 O5 93.27(17) . . ?
O2 Fe1 O8 85.27(16) . . ?
O3 Fe1 O4 80.47(16) 4_565 4_565 ?
O3 Fe1 O1 102.90(17) 4_565 . ?
O3 Fe1 O2 96.64(17) 4_565 . ?
O3 Fe1 O5 162.47(17) 4_565 . ?
O3 Fe1 O8 89.23(16) 4_565 . ?
O8 Fe1 O5 77.19(16) . . ?
O10 Fe2 O6 90.41(16) 4_576 . ?
O10 Fe2 O7 161.56(17) 4_576 . ?
O10 Fe2 O11 80.91(16) 4_576 4_576 ?
O6 Fe2 O7 77.91(16) . . ?
O12 Fe2 O10 101.64(17) . 4_576 ?
O12 Fe2 O6 165.35(16) . . ?
O12 Fe2 O7 92.27(16) . . ?
O12 Fe2 O11 96.72(17) . 4_576 ?
O11 Fe2 O6 93.36(17) 4_576 . ?
O11 Fe2 O7 85.54(16) 4_576 . ?
O9 Fe2 O10 100.81(16) . 4_576 ?
O9 Fe2 O6 88.62(16) . . ?
O9 Fe2 O7 93.21(16) . . ?
O9 Fe2 O12 81.02(16) . . ?
O9 Fe2 O11 177.38(18) . 4_576 ?
C15 O10 Fe2 113.3(4) . 4_575 ?
C5 O4 Fe1 114.0(4) . 4_566 ?
C1 O1 Fe1 114.9(4) . . ?
C9 O6 Fe2 116.2(4) . . ?
C10 O7 Fe2 115.6(4) . . ?
C18 O12 Fe2 114.1(4) . . ?
C2 O2 Fe1 114.0(4) . . ?
C7 O5 Fe1 116.3(4) . . ?
C16 O11 Fe2 113.4(4) . 4_575 ?
C4 O3 Fe1 114.7(4) . 4_566 ?
C13 O9 Fe2 114.5(4) . . ?
C12 O8 Fe1 116.3(4) . . ?
C37 N2 C40 111.0(5) . . ?
C37 N2 C31 109.1(5) . . ?
C34 N2 C40 108.9(5) . . ?
C34 N2 C37 108.0(5) . . ?
C34 N2 C31 111.8(5) . . ?
C31 N2 C40 108.0(5) . . ?
C25 N1 C19 106.3(5) . . ?
C22 N1 C19 110.2(5) . . ?
C22 N1 C25 111.5(5) . . ?
C28 N1 C19 111.2(5) . . ?
C28 N1 C25 110.8(5) . . ?
C28 N1 C22 106.8(5) . . ?
O9 C13 C18 114.8(5) . . ?
O9 C13 C14 126.1(5) . . ?
C14 C13 C18 119.1(5) . . ?
O10 C15 C16 116.0(5) . . ?
O10 C15 C14 124.5(5) . . ?
C14 C15 C16 119.5(5) . . ?
O12 C18 C13 115.5(5) . . ?
O12 C18 C17 124.9(6) . . ?
C17 C18 C13 119.6(5) . . ?
O7 C10 C9 115.5(5) . . ?
O7 C10 C11 125.5(6) . . ?
C11 C10 C9 119.0(5) . . ?
O11 C16 C15 115.7(5) . . ?
O11 C16 C17 124.8(6) . . ?
C17 C16 C15 119.5(5) . . ?
O4 C5 C6 125.9(5) . . ?
O4 C5 C4 116.1(5) . . ?
C6 C5 C4 118.0(5) . . ?
Cl5 C14 Br5 5.3(12) . . ?
C13 C14 Cl5 117.5(6) . . ?
C13 C14 Br5 121.7(9) . . ?
C15 C14 Cl5 121.2(6) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 Br5 117.0(9) . . ?
Cl2 C6 Br2 7.6(10) . . ?
C5 C6 Cl2 121.5(6) . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 Br2 116.0(9) . . ?
C1 C6 Cl2 116.8(6) . . ?
C1 C6 Br2 122.1(9) . . ?
O6 C9 C10 114.6(5) . . ?
O6 C9 C8 125.8(6) . . ?
C8 C9 C10 119.6(5) . . ?
O2 C2 C3 124.8(6) . . ?
O2 C2 C1 115.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
O3 C4 C5 114.6(5) . . ?
O3 C4 C3 124.8(6) . . ?
C3 C4 C5 120.6(5) . . ?
Cl6 C17 Br6 9.7(9) . . ?
C18 C17 Cl6 120.7(7) . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 Br6 119.9(10) . . ?
C16 C17 Cl6 118.3(7) . . ?
C16 C17 Br6 118.5(10) . . ?
O5 C7 C12 115.4(5) . . ?
O5 C7 C8 125.7(6) . . ?
C8 C7 C12 118.9(5) . . ?
O8 C12 C7 114.8(5) . . ?
O8 C12 C11 125.2(6) . . ?
C11 C12 C7 120.0(5) . . ?
Cl1 C3 Br1 12.8(4) . . ?
C2 C3 Cl1 118.5(5) . . ?
C2 C3 Br1 119.5(7) . . ?
C4 C3 Cl1 120.7(5) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 Br1 118.6(7) . . ?
Cl4 C11 Br4 4.4(9) . . ?
C10 C11 Cl4 117.5(5) . . ?
C10 C11 Br4 120.8(7) . . ?
C12 C11 Cl4 121.2(5) . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 Br4 117.8(7) . . ?
O1 C1 C6 125.6(6) . . ?
O1 C1 C2 115.2(5) . . ?
C6 C1 C2 119.2(5) . . ?
Cl3 C8 Br3 6.7(18) . . ?
C9 C8 Cl3 119.1(7) . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 Br3 115.6(11) . . ?
C7 C8 Cl3 120.0(7) . . ?
C7 C8 Br3 123.2(11) . . ?
N2 C40 H40A 108.3 . . ?
N2 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 N2 116.1(5) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C37 C38 C39 108.8(6) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
N2 C37 H37A 107.8 . . ?
N2 C37 H37B 107.8 . . ?
C38 C37 N2 118.2(6) . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
H37A C37 H37B 107.1 . . ?
N1 C19 H19A 108.3 . . ?
N1 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 N1 115.9(6) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N1 C25 H25A 108.1 . . ?
N1 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 N1 116.8(5) . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
N1 C22 H22A 108.2 . . ?
N1 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 N1 116.2(6) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.2(6) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C40 C41 C42 108.9(5) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N2 C34 H34A 108.6 . . ?
N2 C34 H34B 108.6 . . ?
N2 C34 C35 114.8(6) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C31 H31A 108.3 . . ?
N2 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 N2 115.9(6) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N1 C28 H28A 108.5 . . ?
N1 C28 H28B 108.5 . . ?
C29 C28 N1 115.2(6) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C19 C20 C21 108.9(6) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 110.1(6) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.8(6) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109.4(6) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 109.9(7) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O14 C46 C48 121.5(10) . . ?
O14 C46 C47 118.4(11) . . ?
C47 C46 C48 120.1(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C43 C45 119.6(12) . . ?
O13 C43 C44 124.5(11) . . ?
C44 C43 C45 115.7(11) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Fe1 O4 2.006(4) 4_565 ?
Fe1 O1 1.996(4) . ?
Fe1 O2 2.011(4) . ?
Fe1 O5 2.089(4) . ?
Fe1 O3 1.994(4) 4_565 ?
Fe1 O8 2.085(4) . ?
Fe2 O10 1.994(4) 4_576 ?
Fe2 O6 2.072(4) . ?
Fe2 O7 2.073(4) . ?
Fe2 O12 1.988(4) . ?
Fe2 O11 2.006(4) 4_576 ?
Fe2 O9 1.987(4) . ?
Cl5 C14 1.781(9) . ?
Cl2 C6 1.764(11) . ?
Cl3 C8 1.75(2) . ?
Cl4 C11 1.756(9) . ?
Cl6 C17 1.745(15) . ?
Cl1 C3 1.762(8) . ?
O10 Fe2 1.994(4) 4_575 ?
O10 C15 1.296(6) . ?
O4 Fe1 2.006(4) 4_566 ?
O4 C5 1.286(7) . ?
O1 C1 1.288(7) . ?
O6 C9 1.256(7) . ?
O7 C10 1.258(7) . ?
O12 C18 1.296(7) . ?
O2 C2 1.289(7) . ?
O5 C7 1.252(7) . ?
O11 Fe2 2.006(4) 4_575 ?
O11 C16 1.284(7) . ?
O3 Fe1 1.994(4) 4_566 ?
O3 C4 1.299(7) . ?
O9 C13 1.297(7) . ?
O8 C12 1.266(7) . ?
N2 C40 1.525(8) . ?
N2 C37 1.513(8) . ?
N2 C34 1.507(8) . ?
N2 C31 1.523(8) . ?
N1 C19 1.521(8) . ?
N1 C25 1.519(8) . ?
N1 C22 1.517(8) . ?
N1 C28 1.517(8) . ?
C13 C18 1.480(8) . ?
C13 C14 1.388(8) . ?
C15 C16 1.471(8) . ?
C15 C14 1.383(8) . ?
C18 C17 1.380(8) . ?
C10 C9 1.542(8) . ?
C10 C11 1.391(8) . ?
C16 C17 1.391(8) . ?
C5 C6 1.394(8) . ?
C5 C4 1.478(8) . ?
C14 Br5 1.831(15) . ?
C6 C1 1.399(8) . ?
C6 Br2 1.867(17) . ?
C9 C8 1.386(8) . ?
C2 C3 1.390(8) . ?
C2 C1 1.468(8) . ?
C4 C3 1.386(8) . ?
C17 Br6 1.85(3) . ?
C7 C12 1.536(9) . ?
C7 C8 1.401(8) . ?
C12 C11 1.380(8) . ?
C3 Br1 1.840(13) . ?
C11 Br4 1.84(2) . ?
C8 Br3 1.89(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.506(9) . ?
C38 C39 1.514(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.527(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.490(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.514(9) . ?
C29 C30 1.538(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.532(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(10) . ?
O14 C46 1.242(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.553(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.515(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O13 C43 1.216(12) . ?
C46 C48 1.518(13) . ?
C46 C47 1.499(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 C45 1.503(13) . ?
C43 C44 1.491(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O15 O16 1.74(4) . ?
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
Fe1 O4 C5 C6 178.2(5) 4_566 . . . ?
Fe1 O4 C5 C4 -3.0(6) 4_566 . . . ?
Fe1 O1 C1 C6 177.0(5) . . . . ?
Fe1 O1 C1 C2 -3.1(6) . . . . ?
Fe1 O2 C2 C3 -174.6(5) . . . . ?
Fe1 O2 C2 C1 6.1(6) . . . . ?
Fe1 O5 C7 C12 1.7(7) . . . . ?
Fe1 O5 C7 C8 -178.4(5) . . . . ?
Fe1 O3 C4 C5 3.6(6) 4_566 . . . ?
Fe1 O3 C4 C3 -177.7(5) 4_566 . . . ?
Fe1 O8 C12 C7 -1.3(6) . . . . ?
Fe1 O8 C12 C11 179.9(5) . . . . ?
Fe2 O10 C15 C16 -5.1(6) 4_575 . . . ?
Fe2 O10 C15 C14 176.1(5) 4_575 . . . ?
Fe2 O6 C9 C10 3.9(6) . . . . ?
Fe2 O6 C9 C8 -177.2(5) . . . . ?
Fe2 O7 C10 C9 -3.2(6) . . . . ?
Fe2 O7 C10 C11 176.3(5) . . . . ?
Fe2 O12 C18 C13 2.8(6) . . . . ?
Fe2 O12 C18 C17 -178.2(5) . . . . ?
Fe2 O11 C16 C15 7.4(6) 4_575 . . . ?
Fe2 O11 C16 C17 -173.7(5) 4_575 . . . ?
Fe2 O9 C13 C18 -2.3(6) . . . . ?
Fe2 O9 C13 C14 176.5(5) . . . . ?
Cl2 C6 C1 O1 0.6(10) . . . . ?
Cl2 C6 C1 C2 -179.4(7) . . . . ?
O10 C15 C16 O11 -1.5(8) . . . . ?
O10 C15 C16 C17 179.4(5) . . . . ?
O10 C15 C14 Cl5 -0.7(9) . . . . ?
O10 C15 C14 C13 -177.6(5) . . . . ?
O10 C15 C14 Br5 3.1(11) . . . . ?
O4 C5 C6 Cl2 -0.9(10) . . . . ?
O4 C5 C6 C1 177.9(6) . . . . ?
O4 C5 C6 Br2 -6.8(14) . . . . ?
O4 C5 C4 O3 -0.4(8) . . . . ?
O4 C5 C4 C3 -179.2(6) . . . . ?
O6 C9 C8 Cl3 -4.4(11) . . . . ?
O6 C9 C8 C7 176.1(6) . . . . ?
O6 C9 C8 Br3 2.1(16) . . . . ?
O7 C10 C9 O6 -0.5(8) . . . . ?
O7 C10 C9 C8 -179.4(5) . . . . ?
O7 C10 C11 Cl4 2.7(9) . . . . ?
O7 C10 C11 C12 -176.6(6) . . . . ?
O7 C10 C11 Br4 -0.8(12) . . . . ?
O12 C18 C17 Cl6 3.5(10) . . . . ?
O12 C18 C17 C16 -178.8(6) . . . . ?
O12 C18 C17 Br6 -7.8(12) . . . . ?
O2 C2 C3 Cl1 -1.2(9) . . . . ?
O2 C2 C3 C4 -179.0(6) . . . . ?
O2 C2 C3 Br1 13.4(10) . . . . ?
O2 C2 C1 O1 -2.0(8) . . . . ?
O2 C2 C1 C6 177.9(5) . . . . ?
O5 C7 C12 O8 -0.3(8) . . . . ?
O5 C7 C12 C11 178.6(6) . . . . ?
O5 C7 C8 Cl3 5.8(12) . . . . ?
O5 C7 C8 C9 -174.7(6) . . . . ?
O5 C7 C8 Br3 -1.1(17) . . . . ?
O11 C16 C17 Cl6 -1.3(9) . . . . ?
O11 C16 C17 C18 -179.1(6) . . . . ?
O11 C16 C17 Br6 9.8(11) . . . . ?
O3 C4 C3 Cl1 4.1(9) . . . . ?
O3 C4 C3 C2 -178.2(6) . . . . ?
O3 C4 C3 Br1 -10.5(10) . . . . ?
O9 C13 C18 O12 -0.3(7) . . . . ?
O9 C13 C18 C17 -179.4(5) . . . . ?
O9 C13 C14 Cl5 0.5(9) . . . . ?
O9 C13 C14 C15 177.6(6) . . . . ?
O9 C13 C14 Br5 -3.1(12) . . . . ?
O8 C12 C11 Cl4 -3.3(10) . . . . ?
O8 C12 C11 C10 176.0(6) . . . . ?
O8 C12 C11 Br4 0.1(11) . . . . ?
N2 C40 C41 C42 173.0(5) . . . . ?
N2 C34 C35 C36 -174.3(7) . . . . ?
N2 C31 C32 C33 174.2(6) . . . . ?
N1 C19 C20 C21 -169.1(6) . . . . ?
N1 C25 C26 C27 170.1(6) . . . . ?
N1 C22 C23 C24 171.1(6) . . . . ?
C13 C18 C17 Cl6 -177.6(5) . . . . ?
C13 C18 C17 C16 0.2(9) . . . . ?
C13 C18 C17 Br6 171.2(9) . . . . ?
C15 C16 C17 Cl6 177.6(5) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C15 C16 C17 Br6 -171.3(9) . . . . ?
C18 C13 C14 Cl5 179.3(5) . . . . ?
C18 C13 C14 C15 -3.7(9) . . . . ?
C18 C13 C14 Br5 175.6(9) . . . . ?
C10 C9 C8 Cl3 174.4(8) . . . . ?
C10 C9 C8 C7 -5.1(9) . . . . ?
C10 C9 C8 Br3 -179.1(14) . . . . ?
C16 C15 C14 Cl5 -179.4(6) . . . . ?
C16 C15 C14 C13 3.7(9) . . . . ?
C16 C15 C14 Br5 -175.6(9) . . . . ?
C5 C6 C1 O1 -178.3(6) . . . . ?
C5 C6 C1 C2 1.8(9) . . . . ?
C5 C4 C3 Cl1 -177.2(5) . . . . ?
C5 C4 C3 C2 0.5(9) . . . . ?
C5 C4 C3 Br1 168.2(6) . . . . ?
C14 C13 C18 O12 -179.2(5) . . . . ?
C14 C13 C18 C17 1.7(9) . . . . ?
C14 C15 C16 O11 177.3(5) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
C6 C5 C4 O3 178.6(5) . . . . ?
C6 C5 C4 C3 -0.2(9) . . . . ?
C9 C10 C11 Cl4 -177.8(5) . . . . ?
C9 C10 C11 C12 2.9(9) . . . . ?
C9 C10 C11 Br4 178.7(9) . . . . ?
C4 C5 C6 Cl2 -179.7(7) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C4 C5 C6 Br2 174.3(12) . . . . ?
C7 C12 C11 Cl4 178.0(5) . . . . ?
C7 C12 C11 C10 -2.8(9) . . . . ?
C7 C12 C11 Br4 -178.7(8) . . . . ?
C12 C7 C8 Cl3 -174.3(9) . . . . ?
C12 C7 C8 C9 5.2(9) . . . . ?
C12 C7 C8 Br3 178.8(15) . . . . ?
C3 C2 C1 O1 178.6(5) . . . . ?
C3 C2 C1 C6 -1.5(9) . . . . ?
C11 C10 C9 O6 180.0(5) . . . . ?
C11 C10 C9 C8 1.1(8) . . . . ?
C1 C2 C3 Cl1 178.1(5) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C1 C2 C3 Br1 -167.3(6) . . . . ?
C8 C7 C12 O8 179.8(5) . . . . ?
C8 C7 C12 C11 -1.3(9) . . . . ?
C40 N2 C37 C38 -51.1(8) . . . . ?
C40 N2 C34 C35 177.6(6) . . . . ?
C40 N2 C31 C32 -68.7(8) . . . . ?
C37 N2 C40 C41 -55.4(7) . . . . ?
C37 N2 C34 C35 -61.8(8) . . . . ?
C37 N2 C31 C32 170.6(6) . . . . ?
C19 N1 C25 C26 -176.8(6) . . . . ?
C19 N1 C22 C23 63.6(8) . . . . ?
C19 N1 C28 C29 -56.7(8) . . . . ?
C25 N1 C19 C20 -176.0(6) . . . . ?
C25 N1 C22 C23 -54.2(8) . . . . ?
C25 N1 C28 C29 61.3(7) . . . . ?
C22 N1 C19 C20 63.0(7) . . . . ?
C22 N1 C25 C26 -56.6(8) . . . . ?
C22 N1 C28 C29 -177.0(6) . . . . ?
C34 N2 C40 C41 63.4(7) . . . . ?
C34 N2 C37 C38 -170.4(6) . . . . ?
C34 N2 C31 C32 51.1(8) . . . . ?
C39 C38 C37 N2 179.7(6) . . . . ?
C31 N2 C40 C41 -175.0(6) . . . . ?
C31 N2 C37 C38 67.8(8) . . . . ?
C31 N2 C34 C35 58.4(8) . . . . ?
C28 N1 C19 C20 -55.3(8) . . . . ?
C28 N1 C25 C26 62.3(8) . . . . ?
C28 N1 C22 C23 -175.4(6) . . . . ?
C30 C29 C28 N1 -171.2(6) . . . . ?
Br2 C6 C1 O1 6.7(14) . . . . ?
Br2 C6 C1 C2 -173.2(12) . . . . ?
