#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:18:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127033.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_7127033
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
'Br2.12 C18 Cl3.88 Fe2 O12, 2(C12 H28 N), 2(C3 H6 O), O'
_chemical_formula_sum            'C48 H70 Br2.12 Cl3.88 Fe2 N2 O15'
_chemical_formula_weight         1333.71
_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             2020-08-01
_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                 107.935(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3278(4)
_cell_length_b                   21.7798(3)
_cell_length_c                   14.4219(3)
_cell_measurement_reflns_used    24741
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      31.3920
_cell_measurement_theta_min      1.7410
_cell_volume                     6074.8(2)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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      -0.0313101000
_diffrn_orient_matrix_UB_12      0.0162833000
_diffrn_orient_matrix_UB_13      -0.0207428000
_diffrn_orient_matrix_UB_21      -0.0190729000
_diffrn_orient_matrix_UB_22      -0.0269691000
_diffrn_orient_matrix_UB_23      0.0019508000
_diffrn_orient_matrix_UB_31      -0.0005982000
_diffrn_orient_matrix_UB_32      0.0082328000
_diffrn_orient_matrix_UB_33      0.0473322000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.754
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90060
_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    1.458
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2737
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         11085
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0383
_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)+(0.0553P)²+5.4512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8830
_reflns_number_total             11085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03808c2.cif
_cod_data_source_block           Br-035_CCDC-2014806_R1
_cod_depositor_comments
'Adding full bibliography for 7127029--7127048.cif.'
_cod_database_code               7127033
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H70 Cl3.88 Br2.12 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 90.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.37
_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
 Cl1-C3
 1.73 with sigma of 0.02
 C17-Cl6
 1.73 with sigma of 0.02
 Cl3-C8
 1.73 with sigma of 0.02
 Cl2-C6
 1.73 with sigma of 0.02
 C11-Br4
 1.88 with sigma of 0.02
 Cl5-C14
 1.73 with sigma of 0.02
 C17-Br6
 1.88 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O16) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O15) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(Cl1) = Uanis(Br1)
4. Others
 Fixed Sof: Cl6(0.642) Cl1(0.656) Cl3(0.642) Cl4(0.642) Cl5(0.642) Cl2(0.656)
 O16(0.5) O15(0.5) Br2(0.344) Br5(0.358) Br6(0.358) Br3(0.358) Br1(0.344)
 Br4(0.358)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C22(H22A,H22B), C34(H34A,H34B), C41(H41A,H41B), C40(H40A,
 H40B), C20(H20A,H20B), C29(H29A,H29B), C19(H19A,H19B), C31(H31A,H31B),
 C28(H28A,H28B), C35(H35A,H35B), C26(H26A,H26B), C37(H37A,H37B), C23(H23A,H23B),
  C32(H32A,H32B), C38(H38A,H38B)
5.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C30(H30A,H30B,
 H30C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C33(H33A,H33B,H33C), C44(H44A,H44B,H44C),
 C47(H47A,H47B,H47C)
;
_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 1.103
_oxdiff_exptl_absorpt_empirical_full_min 0.914
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
Fe2 Fe 0.22105(2) 0.31958(2) 0.39562(3) 0.01493(10) Uani 1 1 d . . . . .
Fe1 Fe 0.23943(2) 0.68349(2) 0.41099(3) 0.01591(10) Uani 1 1 d . . . . .
Cl6 Cl 0.0811(6) 0.3195(5) 0.0382(9) 0.0202(11) Uani 0.642 1 d D . P A 2
Cl1 Cl 0.1042(8) 0.8261(8) 0.5519(13) 0.0224(8) Uani 0.656 1 d D . P B 2
Cl3 Cl 0.3792(4) 0.4973(3) 0.3670(5) 0.045(2) Uani 0.642 1 d D . P C 2
Cl4 Cl 0.0896(6) 0.5087(6) 0.4647(11) 0.0235(15) Uani 0.642 1 d . . P D 2
Cl5 Cl 0.3569(5) 0.1781(4) 0.2521(7) 0.042(2) Uani 0.642 1 d D . P E 2
Cl2 Cl 0.3781(7) 0.6747(7) 0.7644(9) 0.033(2) Uani 0.656 1 d D . P F 2
O12 O 0.16253(9) 0.32004(8) 0.25524(13) 0.0175(4) Uani 1 1 d . . . . .
O9 O 0.27668(9) 0.26373(8) 0.33995(12) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.18606(9) 0.74323(8) 0.46346(12) 0.0175(4) Uani 1 1 d . . . . .
O11 O 0.16569(9) 0.23807(8) -0.05073(12) 0.0178(4) Uani 1 1 d . . . . .
O8 O 0.18084(9) 0.61145(8) 0.43761(13) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.18226(9) 0.81924(8) 0.77128(13) 0.0183(4) Uani 1 1 d . . . . .
O4 O 0.29520(9) 0.76101(9) 0.85580(12) 0.0195(4) Uani 1 1 d . . . . .
O7 O 0.16728(9) 0.39601(8) 0.42205(13) 0.0186(4) Uani 1 1 d . . . . .
O10 O 0.28176(9) 0.18509(8) 0.03496(13) 0.0187(4) Uani 1 1 d . . . . .
O1 O 0.30063(9) 0.68661(8) 0.54886(13) 0.0189(4) Uani 1 1 d . . . . .
O6 O 0.28435(9) 0.39268(8) 0.38383(13) 0.0187(4) Uani 1 1 d . . . . .
O5 O 0.29748(9) 0.60744(8) 0.39752(13) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.50877(12) 0.79985(11) 1.00771(16) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.04718(12) 0.64770(11) 0.72822(17) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.19005(13) 0.24763(12) 0.04209(19) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.20980(13) 0.75000(12) 0.55729(18) 0.0161(6) Uani 1 1 d . . . . .
C4 C 0.20823(13) 0.78912(12) 0.71389(19) 0.0162(6) Uani 1 1 d . . . . .
C18 C 0.18851(13) 0.28920(11) 0.19776(19) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.25574(13) 0.21623(12) 0.09101(19) 0.0169(6) Uani 1 1 d . . . . .
C5 C 0.27248(14) 0.75530(12) 0.76214(19) 0.0174(6) Uani 1 1 d . . . . .
C1 C 0.27432(13) 0.71681(12) 0.60559(19) 0.0174(6) Uani 1 1 d . . . . .
C13 C 0.25361(13) 0.25695(12) 0.24664(19) 0.0170(6) Uani 1 1 d . . . . .
C3 C 0.17965(13) 0.78612(12) 0.61271(19) 0.0167(6) Uani 1 1 d D . . . .
C9 C 0.26419(14) 0.44555(12) 0.39806(19) 0.0176(6) Uani 1 1 d . . . . .
C7 C 0.27110(14) 0.55608(12) 0.40501(19) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.19529(13) 0.44757(12) 0.42108(18) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.30363(14) 0.72064(13) 0.7065(2) 0.0208(6) Uani 1 1 d D . . . .
C17 C 0.15959(13) 0.28438(12) 0.09664(19) 0.0177(6) Uani 1 1 d D . . . .
C14 C 0.28487(14) 0.22195(12) 0.19163(19) 0.0192(6) Uani 1 1 d D . . . .
C12 C 0.20230(14) 0.55857(12) 0.42858(18) 0.0177(6) Uani 1 1 d . . . . .
C8 C 0.29898(14) 0.49967(12) 0.3942(2) 0.0196(6) Uani 1 1 d D . . . .
C25 C 0.57063(14) 0.76075(13) 1.0089(2) 0.0259(7) Uani 1 1 d . . . . .
H25A H 0.6089 0.7885 1.0077 0.031 Uiso 1 1 calc R U . . .
H25B H 0.5856 0.7381 1.0714 0.031 Uiso 1 1 calc R U . . .
C22 C 0.44658(14) 0.76041(14) 1.0058(2) 0.0266(7) Uani 1 1 d . . . . .
H22A H 0.4083 0.7880 1.0078 0.032 Uiso 1 1 calc R U . . .
H22B H 0.4315 0.7382 0.9429 0.032 Uiso 1 1 calc R U . . .
C11 C 0.16931(14) 0.50406(12) 0.4387(2) 0.0194(6) Uani 1 1 d D . . . .
C34 C -0.00112(16) 0.63750(14) 0.6262(2) 0.0289(7) Uani 1 1 d . . . . .
H34A H -0.0021 0.5929 0.6125 0.035 Uiso 1 1 calc R U . . .
H34B H -0.0482 0.6493 0.6257 0.035 Uiso 1 1 calc R U . . .
C41 C -0.00599(16) 0.75445(13) 0.7369(2) 0.0300(7) Uani 1 1 d . . . . .
H41A H -0.0289 0.7424 0.7856 0.036 Uiso 1 1 calc R U . . .
H41B H -0.0389 0.7475 0.6711 0.036 Uiso 1 1 calc R U . . .
C40 C 0.05805(16) 0.71599(14) 0.7503(2) 0.0298(7) Uani 1 1 d . . . . .
H40A H 0.0878 0.7205 0.8187 0.036 Uiso 1 1 calc R U . . .
H40B H 0.0838 0.7332 0.7081 0.036 Uiso 1 1 calc R U . . .
C20 C 0.47863(17) 0.88514(14) 1.1114(2) 0.0305(7) Uani 1 1 d . . . . .
H20A H 0.4329 0.8652 1.0986 0.037 Uiso 1 1 calc R U . . .
H20B H 0.4739 0.9189 1.0638 0.037 Uiso 1 1 calc R U . . .
C29 C 0.53951(18) 0.88544(14) 0.9055(2) 0.0341(8) Uani 1 1 d . . . . .
H29A H 0.5845 0.8647 0.9154 0.041 Uiso 1 1 calc R U . . .
H29B H 0.5460 0.9182 0.9551 0.041 Uiso 1 1 calc R U . . .
C19 C 0.53068(16) 0.83899(14) 1.0995(2) 0.0271(7) Uani 1 1 d . . . . .
H19A H 0.5425 0.8112 1.1566 0.033 Uiso 1 1 calc R U . . .
H19B H 0.5734 0.8613 1.1008 0.033 Uiso 1 1 calc R U . . .
C31 C 0.01432(17) 0.61932(14) 0.7991(2) 0.0306(7) Uani 1 1 d . . . . .
H31A H 0.0443 0.6281 0.8662 0.037 Uiso 1 1 calc R U . . .
H31B H -0.0306 0.6398 0.7906 0.037 Uiso 1 1 calc R U . . .
C28 C 0.48641(16) 0.83951(14) 0.9166(2) 0.0272(7) Uani 1 1 d . . . . .
H28A H 0.4739 0.8122 0.8589 0.033 Uiso 1 1 calc R U . . .
H28B H 0.4442 0.8622 0.9163 0.033 Uiso 1 1 calc R U . . .
C42 C 0.01403(18) 0.82194(15) 0.7494(3) 0.0380(8) Uani 1 1 d . . . . .
H42A H -0.0275 0.8469 0.7412 0.057 Uiso 1 1 calc R U . . .
H42B H 0.0360 0.8338 0.7004 0.057 Uiso 1 1 calc R U . . .
H42C H 0.0465 0.8286 0.8147 0.057 Uiso 1 1 calc R U . . .
C35 C 0.01402(19) 0.67026(15) 0.5438(2) 0.0366(8) Uani 1 1 d . . . . .
H35A H 0.0599 0.6577 0.5397 0.044 Uiso 1 1 calc R U . . .
H35B H 0.0146 0.7152 0.5545 0.044 Uiso 1 1 calc R U . . .
C26 C 0.56058(17) 0.71503(16) 0.9277(3) 0.0410(9) Uani 1 1 d . . . . .
H26A H 0.5547 0.7369 0.8654 0.049 Uiso 1 1 calc R U . . .
H26B H 0.5184 0.6905 0.9211 0.049 Uiso 1 1 calc R U . . .
C27 C 0.62326(17) 0.67270(15) 0.9495(3) 0.0431(9) Uani 1 1 d . . . . .
H27A H 0.6175 0.6441 0.8951 0.065 Uiso 1 1 calc R U . . .
H27B H 0.6274 0.6495 1.0092 0.065 Uiso 1 1 calc R U . . .
H27C H 0.6651 0.6973 0.9581 0.065 Uiso 1 1 calc R U . . .
C37 C 0.11682(16) 0.61893(15) 0.7368(2) 0.0341(8) Uani 1 1 d . . . . .
H37A H 0.1088 0.5767 0.7105 0.041 Uiso 1 1 calc R U . . .
H37B H 0.1384 0.6424 0.6950 0.041 Uiso 1 1 calc R U . . .
C23 C 0.45733(17) 0.71395(17) 1.0869(3) 0.0421(9) Uani 1 1 d . . . . .
H23A H 0.4638 0.7353 1.1497 0.051 Uiso 1 1 calc R U . . .
H23B H 0.4993 0.6894 1.0924 0.051 Uiso 1 1 calc R U . . .
C24 C 0.39424(17) 0.67182(15) 1.0648(3) 0.0420(9) Uani 1 1 d . . . . .
H24A H 0.3900 0.6486 1.0051 0.063 Uiso 1 1 calc R U . . .
H24B H 0.3525 0.6966 1.0561 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3997 0.6432 1.1192 0.063 Uiso 1 1 calc R U . . .
O13 O 0.1338(2) 0.46449(16) 0.7765(4) 0.1114(15) Uani 1 1 d . . . . .
C30 C 0.5147(2) 0.91348(17) 0.8037(3) 0.0464(10) Uani 1 1 d . . . . .
H30A H 0.5088 0.8809 0.7549 0.070 Uiso 1 1 calc R U . . .
H30B H 0.5490 0.9432 0.7964 0.070 Uiso 1 1 calc R U . . .
H30C H 0.4704 0.9343 0.7945 0.070 Uiso 1 1 calc R U . . .
C32 C 0.00210(19) 0.55118(15) 0.7897(2) 0.0382(8) Uani 1 1 d . . . . .
H32A H 0.0460 0.5302 0.7933 0.046 Uiso 1 1 calc R U . . .
H32B H -0.0316 0.5420 0.7253 0.046 Uiso 1 1 calc R U . . .
C21 C 0.50187(19) 0.91114(16) 1.2147(2) 0.0425(9) Uani 1 1 d . . . . .
H21A H 0.4684 0.9419 1.2213 0.064 Uiso 1 1 calc R U . . .
H21B H 0.5474 0.9303 1.2276 0.064 Uiso 1 1 calc R U . . .
H21C H 0.5047 0.8779 1.2616 0.064 Uiso 1 1 calc R U . . .
C36 C -0.0419(2) 0.65379(16) 0.4501(2) 0.0434(9) Uani 1 1 d . . . . .
H36A H -0.0392 0.6816 0.3980 0.065 Uiso 1 1 calc R U . . .
H36B H -0.0874 0.6578 0.4598 0.065 Uiso 1 1 calc R U . . .
H36C H -0.0353 0.6114 0.4320 0.065 Uiso 1 1 calc R U . . .
C38 C 0.16765(18) 0.61589(18) 0.8381(3) 0.0521(10) Uani 1 1 d . . . . .
H38A H 0.1497 0.5880 0.8789 0.063 Uiso 1 1 calc R U . . .
H38B H 0.1732 0.6572 0.8680 0.063 Uiso 1 1 calc R U . . .
C39 C 0.23700(19) 0.59284(18) 0.8344(3) 0.0602(12) Uani 1 1 d . . . . .
H39A H 0.2315 0.5518 0.8052 0.090 Uiso 1 1 calc R U . . .
H39B H 0.2694 0.5909 0.9007 0.090 Uiso 1 1 calc R U . . .
H39C H 0.2551 0.6209 0.7950 0.090 Uiso 1 1 calc R U . . .
C43 C 0.1736(2) 0.42536(18) 0.7700(4) 0.0597(12) Uani 1 1 d . . . . .
O14 O 0.3355(3) 1.00418(19) 0.5853(5) 0.134(2) Uani 1 1 d . . . . .
C45 C 0.2135(3) 0.4314(2) 0.6985(3) 0.0731(14) Uani 1 1 d . . . . .
H45A H 0.2026 0.4709 0.6645 0.110 Uiso 1 1 calc R U . . .
H45B H 0.2009 0.3979 0.6509 0.110 Uiso 1 1 calc R U . . .
H45C H 0.2632 0.4295 0.7333 0.110 Uiso 1 1 calc R U . . .
C46 C 0.2813(3) 1.0016(2) 0.6054(4) 0.0717(14) Uani 1 1 d . . . . .
C48 C 0.2548(3) 0.9417(2) 0.6258(4) 0.0782(15) Uani 1 1 d . . . . .
H48A H 0.2775 0.9087 0.6007 0.117 Uiso 1 1 calc R U . . .
H48B H 0.2048 0.9398 0.5939 0.117 Uiso 1 1 calc R U . . .
H48C H 0.2647 0.9368 0.6963 0.117 Uiso 1 1 calc R U . . .
C33 C -0.0249(3) 0.5268(2) 0.8689(4) 0.0798(16) Uani 1 1 d . . . . .
H33A H -0.0337 0.4826 0.8594 0.120 Uiso 1 1 calc R U . . .
H33B H -0.0681 0.5479 0.8661 0.120 Uiso 1 1 calc R U . . .
H33C H 0.0094 0.5340 0.9326 0.120 Uiso 1 1 calc R U . . .
C44 C 0.1858(3) 0.3706(2) 0.8348(4) 0.0917(18) Uani 1 1 d . . . . .
H44A H 0.1612 0.3757 0.8830 0.138 Uiso 1 1 calc R U . . .
H44B H 0.2354 0.3663 0.8683 0.138 Uiso 1 1 calc R U . . .
H44C H 0.1688 0.3338 0.7956 0.138 Uiso 1 1 calc R U . . .
C47 C 0.2436(3) 1.0579(2) 0.6173(5) 0.0928(18) Uani 1 1 d . . . . .
H47A H 0.2399 1.0592 0.6835 0.139 Uiso 1 1 calc R U . . .
H47B H 0.1972 1.0575 0.5700 0.139 Uiso 1 1 calc R U . . .
H47C H 0.2688 1.0942 0.6064 0.139 Uiso 1 1 calc R U . . .
O16 O 0.4361(12) 0.9987(6) 0.4272(11) 0.236(10) Uani 0.5 1 d . U P G 3
O15 O 0.4859(7) 1.0678(12) 0.4826(14) 0.296(11) Uani 0.5 1 d . U P H -3
Br2 Br 0.3844(6) 0.6801(6) 0.7652(7) 0.0318(12) Uani 0.344 1 d . . P F -2
Br5 Br 0.3679(4) 0.1803(2) 0.2510(4) 0.0246(5) Uani 0.358 1 d . . P E -2
Br6 Br 0.0795(5) 0.3298(4) 0.0310(7) 0.0219(10) Uani 0.358 1 d D . P A -2
Br3 Br 0.3818(2) 0.49812(17) 0.3703(2) 0.0164(8) Uani 0.358 1 d . . P C -2
Br1 Br 0.1003(6) 0.8330(6) 0.5539(10) 0.0224(8) Uani 0.344 1 d . . P B -2
Br4 Br 0.0900(4) 0.5102(5) 0.4793(8) 0.0224(10) Uani 0.358 1 d D . P D -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
O12 Fe2 O7 89.95(7) . . ?
O12 Fe2 O10 177.01(8) . 4_566 ?
O12 Fe2 O6 95.90(7) . . ?
O9 Fe2 O12 80.22(7) . . ?
O9 Fe2 O11 103.31(8) . 4_566 ?
O9 Fe2 O7 162.62(7) . . ?
O9 Fe2 O10 97.01(7) . 4_566 ?
O9 Fe2 O6 89.56(7) . . ?
O11 Fe2 O12 99.47(7) 4_566 . ?
O11 Fe2 O7 92.37(7) 4_566 . ?
O11 Fe2 O10 80.00(7) 4_566 4_566 ?
O11 Fe2 O6 161.38(7) 4_566 . ?
O10 Fe2 O7 93.01(7) 4_566 . ?
O10 Fe2 O6 85.18(7) 4_566 . ?
O6 Fe2 O7 77.14(7) . . ?
O2 Fe1 O8 90.73(7) . . ?
O2 Fe1 O3 100.82(7) . 4_575 ?
O2 Fe1 O1 81.04(7) . . ?
O2 Fe1 O5 161.85(7) . . ?
O8 Fe1 O5 77.84(7) . . ?
O3 Fe1 O8 88.58(7) 4_575 . ?
O3 Fe1 O1 177.31(8) 4_575 . ?
O3 Fe1 O5 93.03(7) 4_575 . ?
O4 Fe1 O2 101.55(8) 4_575 . ?
O4 Fe1 O8 165.02(7) 4_575 . ?
O4 Fe1 O3 80.79(7) 4_575 4_575 ?
O4 Fe1 O1 96.96(7) 4_575 . ?
O4 Fe1 O5 92.13(7) 4_575 . ?
O1 Fe1 O8 93.36(7) . . ?
O1 Fe1 O5 85.56(7) . . ?
C18 O12 Fe2 114.20(16) . . ?
C13 O9 Fe2 114.93(16) . . ?
C2 O2 Fe1 113.58(16) . . ?
C16 O11 Fe2 114.90(16) . 4_565 ?
C12 O8 Fe1 115.96(17) . . ?
C4 O3 Fe1 114.03(16) . 4_576 ?
C5 O4 Fe1 114.43(16) . 4_576 ?
C10 O7 Fe2 116.36(16) . . ?
C15 O10 Fe2 114.20(16) . 4_565 ?
C1 O1 Fe1 113.39(16) . . ?
C9 O6 Fe2 116.38(16) . . ?
C7 O5 Fe1 115.54(17) . . ?
C25 N1 C22 111.4(2) . . ?
C25 N1 C19 106.6(2) . . ?
C25 N1 C28 110.8(2) . . ?
C19 N1 C22 110.5(2) . . ?
C28 N1 C22 106.2(2) . . ?
C28 N1 C19 111.3(2) . . ?
C34 N2 C40 110.8(2) . . ?
C34 N2 C31 107.9(2) . . ?
C34 N2 C37 109.2(2) . . ?
C31 N2 C40 108.8(2) . . ?
C31 N2 C37 111.8(2) . . ?
C37 N2 C40 108.3(2) . . ?
O11 C16 C15 115.0(2) . . ?
O11 C16 C17 125.6(2) . . ?
C17 C16 C15 119.4(2) . . ?
O2 C2 C1 115.4(2) . . ?
O2 C2 C3 125.1(2) . . ?
C3 C2 C1 119.5(2) . . ?
O3 C4 C5 115.4(2) . . ?
O3 C4 C3 125.0(2) . . ?
C3 C4 C5 119.5(2) . . ?
O12 C18 C13 115.0(2) . . ?
O12 C18 C17 125.6(2) . . ?
C17 C18 C13 119.4(2) . . ?
O10 C15 C16 115.5(2) . . ?
O10 C15 C14 125.2(2) . . ?
C14 C15 C16 119.3(2) . . ?
O4 C5 C4 115.1(2) . . ?
O4 C5 C6 125.2(2) . . ?
C6 C5 C4 119.6(2) . . ?
O1 C1 C2 115.7(2) . . ?
O1 C1 C6 124.5(2) . . ?
C6 C1 C2 119.8(2) . . ?
O9 C13 C18 115.4(2) . . ?
O9 C13 C14 125.2(2) . . ?
C14 C13 C18 119.4(2) . . ?
Cl1 C3 Br1 3.8(10) . . ?
C2 C3 Cl1 117.9(6) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 Br1 121.2(5) . . ?
C4 C3 Cl1 121.3(6) . . ?
C4 C3 Br1 118.0(5) . . ?
O6 C9 C10 115.2(2) . . ?
O6 C9 C8 125.2(2) . . ?
C8 C9 C10 119.7(2) . . ?
O5 C7 C12 115.3(2) . . ?
O5 C7 C8 125.4(2) . . ?
C8 C7 C12 119.3(2) . . ?
O7 C10 C9 114.9(2) . . ?
O7 C10 C11 125.9(2) . . ?
C11 C10 C9 119.1(2) . . ?
Cl2 C6 Br2 5.3(11) . . ?
C5 C6 Cl2 120.3(5) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 Br2 120.0(4) . . ?
C1 C6 Cl2 118.7(5) . . ?
C1 C6 Br2 119.3(4) . . ?
Cl6 C17 Br6 6.0(7) . . ?
C16 C17 Cl6 118.8(5) . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 Br6 118.8(4) . . ?
C18 C17 Cl6 120.1(5) . . ?
C18 C17 Br6 120.2(4) . . ?
Cl5 C14 Br5 6.1(6) . . ?
C15 C14 Cl5 119.7(4) . . ?
C15 C14 Br5 117.8(3) . . ?
C13 C14 Cl5 118.5(4) . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 Br5 120.8(3) . . ?
O8 C12 C7 115.1(2) . . ?
O8 C12 C11 125.3(2) . . ?
C11 C12 C7 119.5(2) . . ?
Cl3 C8 Br3 1.7(3) . . ?
C9 C8 Cl3 119.7(3) . . ?
C9 C8 Br3 120.4(2) . . ?
C7 C8 Cl3 118.9(3) . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 Br3 118.3(2) . . ?
N1 C25 H25A 108.1 . . ?
N1 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 N1 116.8(2) . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
N1 C22 H22A 108.2 . . ?
N1 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 N1 116.3(2) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
Cl4 C11 Br4 5.7(8) . . ?
C10 C11 Cl4 120.7(5) . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 Br4 121.9(4) . . ?
C12 C11 Cl4 118.3(5) . . ?
C12 C11 Br4 117.3(4) . . ?
N2 C34 H34A 107.8 . . ?
N2 C34 H34B 107.8 . . ?
H34A C34 H34B 107.1 . . ?
C35 C34 N2 118.1(3) . . ?
C35 C34 H34A 107.8 . . ?
C35 C34 H34B 107.8 . . ?
H41A C41 H41B 108.2 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C40 C41 C42 109.4(3) . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
N2 C40 H40A 108.1 . . ?
N2 C40 H40B 108.1 . . ?
C41 C40 N2 116.8(2) . . ?
C41 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C19 C20 C21 110.0(3) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.3(3) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
N1 C19 H19A 108.2 . . ?
N1 C19 H19B 108.2 . . ?
C20 C19 N1 116.5(2) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
N2 C31 H31A 108.3 . . ?
N2 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 N2 115.9(3) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N1 C28 H28A 108.4 . . ?
N1 C28 H28B 108.4 . . ?
C29 C28 N1 115.7(2) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C34 C35 C36 108.3(3) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 109.6(3) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
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 . . ?
N2 C37 H37A 108.3 . . ?
N2 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 N2 116.1(3) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109.2(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
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 . . ?
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 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.6(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
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 . . ?
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 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C37 C38 C39 110.4(3) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
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 . . ?
O13 C43 C45 120.8(4) . . ?
O13 C43 C44 120.4(5) . . ?
C44 C43 C45 118.8(4) . . ?
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 . . ?
O14 C46 C48 119.8(5) . . ?
O14 C46 C47 121.6(5) . . ?
C48 C46 C47 118.4(5) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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
Fe2 O12 2.0077(18) . ?
Fe2 O9 1.9904(18) . ?
Fe2 O11 1.9945(18) 4_566 ?
Fe2 O7 2.0899(18) . ?
Fe2 O10 2.0110(18) 4_566 ?
Fe2 O6 2.0867(18) . ?
Fe1 O2 1.9872(18) . ?
Fe1 O8 2.0759(18) . ?
Fe1 O3 1.9929(18) 4_575 ?
Fe1 O4 1.9838(18) 4_575 ?
Fe1 O1 1.9957(18) . ?
Fe1 O5 2.0772(19) . ?
Cl6 C17 1.736(10) . ?
Cl1 C3 1.746(13) . ?
Cl3 C8 1.792(8) . ?
Cl4 C11 1.775(13) . ?
Cl5 C14 1.741(8) . ?
Cl2 C6 1.793(11) . ?
O12 C18 1.299(3) . ?
O9 C13 1.290(3) . ?
O2 C2 1.298(3) . ?
O11 Fe2 1.9945(18) 4_565 ?
O11 C16 1.293(3) . ?
O8 C12 1.252(3) . ?
O3 Fe1 1.9929(18) 4_576 ?
O3 C4 1.290(3) . ?
O4 Fe1 1.9837(18) 4_576 ?
O4 C5 1.292(3) . ?
O7 C10 1.261(3) . ?
O10 Fe2 2.0111(18) 4_565 ?
O10 C15 1.287(3) . ?
O1 C1 1.288(3) . ?
O6 C9 1.260(3) . ?
O5 C7 1.259(3) . ?
N1 C25 1.514(3) . ?
N1 C22 1.522(3) . ?
N1 C19 1.521(4) . ?
N1 C28 1.521(4) . ?
N2 C34 1.513(4) . ?
N2 C40 1.523(4) . ?
N2 C31 1.515(4) . ?
N2 C37 1.518(4) . ?
C16 C15 1.472(4) . ?
C16 C17 1.394(4) . ?
C2 C1 1.471(4) . ?
C2 C3 1.391(4) . ?
C4 C5 1.474(4) . ?
C4 C3 1.396(4) . ?
C18 C13 1.472(4) . ?
C18 C17 1.398(4) . ?
C15 C14 1.394(4) . ?
C5 C6 1.389(4) . ?
C1 C6 1.395(4) . ?
C13 C14 1.387(4) . ?
C3 Br1 1.876(11) . ?
C9 C10 1.536(4) . ?
C9 C8 1.385(4) . ?
C7 C12 1.538(4) . ?
C7 C8 1.382(4) . ?
C10 C11 1.393(4) . ?
C6 Br2 1.826(9) . ?
C17 Br6 1.891(8) . ?
C14 Br5 1.875(7) . ?
C12 C11 1.393(4) . ?
C8 Br3 1.820(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(4) . ?
C11 Br4 1.881(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.497(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.510(4) . ?
C41 C42 1.521(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.507(4) . ?
C20 C21 1.526(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.516(4) . ?
C29 C30 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O13 C43 1.199(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.507(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C43 C45 1.502(6) . ?
C43 C44 1.488(6) . ?
O14 C46 1.224(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.475(6) . ?
C46 C47 1.483(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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
Fe2 O12 C18 C13 3.3(3) . . . . ?
Fe2 O12 C18 C17 -177.2(2) . . . . ?
Fe2 O9 C13 C18 -2.7(3) . . . . ?
Fe2 O9 C13 C14 177.9(2) . . . . ?
Fe2 O11 C16 C15 2.3(3) 4_565 . . . ?
Fe2 O11 C16 C17 -177.9(2) 4_565 . . . ?
Fe2 O7 C10 C9 1.3(3) . . . . ?
Fe2 O7 C10 C11 -178.6(2) . . . . ?
Fe2 O10 C15 C16 -5.7(3) 4_565 . . . ?
Fe2 O10 C15 C14 174.4(2) 4_565 . . . ?
Fe2 O6 C9 C10 -0.5(3) . . . . ?
Fe2 O6 C9 C8 179.6(2) . . . . ?
Fe1 O2 C2 C1 5.0(3) . . . . ?
Fe1 O2 C2 C3 -176.0(2) . . . . ?
Fe1 O8 C12 C7 3.4(3) . . . . ?
Fe1 O8 C12 C11 -177.0(2) . . . . ?
Fe1 O3 C4 C5 3.7(3) 4_576 . . . ?
Fe1 O3 C4 C3 -177.2(2) 4_576 . . . ?
Fe1 O4 C5 C4 -2.1(3) 4_576 . . . ?
Fe1 O4 C5 C6 178.0(2) 4_576 . . . ?
Fe1 O1 C1 C2 -8.0(3) . . . . ?
Fe1 O1 C1 C6 173.5(2) . . . . ?
Fe1 O5 C7 C12 -3.3(3) . . . . ?
Fe1 O5 C7 C8 177.0(2) . . . . ?
O12 C18 C13 O9 -0.4(3) . . . . ?
O12 C18 C13 C14 179.0(2) . . . . ?
O12 C18 C17 Cl6 -2.1(6) . . . . ?
O12 C18 C17 C16 -176.9(2) . . . . ?
O12 C18 C17 Br6 4.9(5) . . . . ?
O9 C13 C14 Cl5 5.7(5) . . . . ?
O9 C13 C14 C15 178.9(2) . . . . ?
O9 C13 C14 Br5 -0.8(5) . . . . ?
O2 C2 C1 O1 2.0(3) . . . . ?
O2 C2 C1 C6 -179.4(2) . . . . ?
O2 C2 C3 Cl1 -0.4(8) . . . . ?
O2 C2 C3 C4 178.3(2) . . . . ?
O2 C2 C3 Br1 -2.5(7) . . . . ?
O11 C16 C15 O10 2.3(3) . . . . ?
O11 C16 C15 C14 -177.8(2) . . . . ?
O11 C16 C17 Cl6 1.8(6) . . . . ?
O11 C16 C17 C18 176.8(2) . . . . ?
O11 C16 C17 Br6 -5.0(5) . . . . ?
O8 C12 C11 Cl4 1.0(7) . . . . ?
O8 C12 C11 C10 175.9(2) . . . . ?
O8 C12 C11 Br4 -5.3(5) . . . . ?
O3 C4 C5 O4 -1.1(3) . . . . ?
O3 C4 C5 C6 178.9(2) . . . . ?
O3 C4 C3 Cl1 1.7(9) . . . . ?
O3 C4 C3 C2 -177.0(2) . . . . ?
O3 C4 C3 Br1 3.8(6) . . . . ?
O4 C5 C6 Cl2 4.6(8) . . . . ?
O4 C5 C6 C1 179.1(3) . . . . ?
O4 C5 C6 Br2 -1.5(7) . . . . ?
O7 C10 C11 Cl4 -0.5(7) . . . . ?
O7 C10 C11 C12 -175.2(2) . . . . ?
O7 C10 C11 Br4 6.0(5) . . . . ?
O10 C15 C14 Cl5 -7.5(6) . . . . ?
O10 C15 C14 C13 179.5(3) . . . . ?
O10 C15 C14 Br5 -0.9(4) . . . . ?
O1 C1 C6 Cl2 -6.7(8) . . . . ?
O1 C1 C6 C5 178.7(3) . . . . ?
O1 C1 C6 Br2 -0.7(7) . . . . ?
O6 C9 C10 O7 -0.5(3) . . . . ?
O6 C9 C10 C11 179.4(2) . . . . ?
O6 C9 C8 Cl3 0.1(5) . . . . ?
O6 C9 C8 C7 176.1(3) . . . . ?
O6 C9 C8 Br3 -1.8(4) . . . . ?
O5 C7 C12 O8 -0.1(3) . . . . ?
O5 C7 C12 C11 -179.7(2) . . . . ?
O5 C7 C8 Cl3 -0.1(5) . . . . ?
O5 C7 C8 C9 -176.1(3) . . . . ?
O5 C7 C8 Br3 1.7(4) . . . . ?
N1 C25 C26 C27 -170.4(3) . . . . ?
N1 C22 C23 C24 -170.9(3) . . . . ?
N2 C34 C35 C36 -178.9(3) . . . . ?
N2 C31 C32 C33 175.1(3) . . . . ?
N2 C37 C38 C39 -173.7(3) . . . . ?
C16 C15 C14 Cl5 172.6(4) . . . . ?
C16 C15 C14 C13 -0.5(4) . . . . ?
C16 C15 C14 Br5 179.2(3) . . . . ?
C2 C1 C6 Cl2 174.8(7) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 Br2 -179.2(6) . . . . ?
C4 C5 C6 Cl2 -175.4(7) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 Br2 178.5(6) . . . . ?
C18 C13 C14 Cl5 -173.6(4) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C18 C13 C14 Br5 179.9(3) . . . . ?
C15 C16 C17 Cl6 -178.4(5) . . . . ?
C15 C16 C17 C18 -3.5(4) . . . . ?
C15 C16 C17 Br6 174.7(4) . . . . ?
C5 C4 C3 Cl1 -179.2(8) . . . . ?
C5 C4 C3 C2 2.1(4) . . . . ?
C5 C4 C3 Br1 -177.1(6) . . . . ?
C1 C2 C3 Cl1 178.5(8) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C1 C2 C3 Br1 176.4(6) . . . . ?
C13 C18 C17 Cl6 177.4(5) . . . . ?
C13 C18 C17 C16 2.5(4) . . . . ?
C13 C18 C17 Br6 -175.7(4) . . . . ?
C3 C2 C1 O1 -177.0(2) . . . . ?
C3 C2 C1 C6 1.6(4) . . . . ?
C3 C4 C5 O4 179.7(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C9 C10 C11 Cl4 179.5(6) . . . . ?
C9 C10 C11 C12 4.8(4) . . . . ?
C9 C10 C11 Br4 -173.9(4) . . . . ?
C7 C12 C11 Cl4 -179.4(6) . . . . ?
C7 C12 C11 C10 -4.5(4) . . . . ?
C7 C12 C11 Br4 174.3(4) . . . . ?
C10 C9 C8 Cl3 -179.8(3) . . . . ?
C10 C9 C8 C7 -3.9(4) . . . . ?
C10 C9 C8 Br3 178.3(2) . . . . ?
C17 C16 C15 O10 -177.5(2) . . . . ?
C17 C16 C15 C14 2.5(4) . . . . ?
C17 C18 C13 O9 -179.9(2) . . . . ?
C17 C18 C13 C14 -0.5(4) . . . . ?
C12 C7 C8 Cl3 -179.9(3) . . . . ?
C12 C7 C8 C9 4.1(4) . . . . ?
C12 C7 C8 Br3 -178.0(2) . . . . ?
C8 C9 C10 O7 179.4(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C8 C7 C12 O8 179.7(2) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C25 N1 C22 C23 55.8(3) . . . . ?
C25 N1 C19 C20 176.2(2) . . . . ?
C25 N1 C28 C29 -61.9(3) . . . . ?
C22 N1 C25 C26 55.9(3) . . . . ?
C22 N1 C19 C20 -62.6(3) . . . . ?
C22 N1 C28 C29 177.0(2) . . . . ?
C34 N2 C40 C41 54.9(3) . . . . ?
C34 N2 C31 C32 61.6(3) . . . . ?
C34 N2 C37 C38 -170.6(3) . . . . ?
C40 N2 C34 C35 50.9(4) . . . . ?
C40 N2 C31 C32 -178.0(3) . . . . ?
C40 N2 C37 C38 68.7(4) . . . . ?
C19 N1 C25 C26 176.6(3) . . . . ?
C19 N1 C22 C23 -62.5(3) . . . . ?
C19 N1 C28 C29 56.6(3) . . . . ?
C31 N2 C34 C35 170.0(3) . . . . ?
C31 N2 C40 C41 -63.6(3) . . . . ?
C31 N2 C37 C38 -51.3(4) . . . . ?
C28 N1 C25 C26 -62.1(3) . . . . ?
C28 N1 C22 C23 176.6(3) . . . . ?
C28 N1 C19 C20 55.3(3) . . . . ?
C42 C41 C40 N2 -172.7(3) . . . . ?
C37 N2 C34 C35 -68.3(3) . . . . ?
C37 N2 C40 C41 174.7(3) . . . . ?
C37 N2 C31 C32 -58.4(3) . . . . ?
C30 C29 C28 N1 170.3(2) . . . . ?
C21 C20 C19 N1 168.5(2) . . . . ?
