#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:18:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127041.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_7127041
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
'C18 Cl4.16 F1.84 Fe2 O12, 2(C12 H28 N), 2(C3 H6 O), O'
_chemical_formula_sum            'C48 H70 Cl4.16 F1.84 Fe2 N2 O15'
_chemical_formula_weight         1209.19
_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     iterative
_audit_creation_date             2020-07-31
_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                 107.662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8524(7)
_cell_length_b                   21.9805(8)
_cell_length_c                   14.2863(5)
_cell_measurement_reflns_used    18131
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      31.1380
_cell_measurement_theta_min      1.8050
_cell_volume                     5940.2(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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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      0.0316566000
_diffrn_orient_matrix_UB_12      0.0095922000
_diffrn_orient_matrix_UB_13      -0.0088041000
_diffrn_orient_matrix_UB_21      0.0199360000
_diffrn_orient_matrix_UB_22      -0.0116107000
_diffrn_orient_matrix_UB_23      0.0464607000
_diffrn_orient_matrix_UB_31      0.0025302000
_diffrn_orient_matrix_UB_32      -0.0285669000
_diffrn_orient_matrix_UB_33      -0.0217909000
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41974
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.760
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60131
_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    1.352
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2525
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10791
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0591
_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)+(0.1038P)²+5.0787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7441
_reflns_number_total             10791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03808c2.cif
_cod_data_source_block           F-031_CCDC-2014821_R1
_cod_depositor_comments
'Adding full bibliography for 7127029--7127048.cif.'
_cod_database_code               7127041
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H70 Cl4.16 F1.84 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 87.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.11
_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
 C6-F2
 1.33 with sigma of 0.02
 C11-F4
 1.33 with sigma of 0.02
 C17-F6
 1.33 with sigma of 0.02
 C14-F5
 1.33 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6) = Uanis(F6)
Uanis(Cl4) = Uanis(F4)
4. Others
 Fixed Sof: Cl5(0.7133) Cl4(0.6733) Cl6(0.7133) Cl2(0.6933) Cl3(0.6733)
 Cl1(0.6933) O16(0.5) O15(0.5) F3(0.3267) F2(0.3067) F5(0.2867) F6(0.2867)
 F1(0.3067) F4(0.3267)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C34(H34A,H34B), C31(H31A,H31B), C32(H32A,H32B), C40(H40A,
 H40B), C41(H41A,H41B), C28(H28A,H28B), C38(H38A,H38B), C22(H22A,H22B),
 C25(H25A,H25B), C23(H23A,H23B), C19(H19A,H19B), C35(H35A,H35B), C20(H20A,H20B),
  C29(H29A,H29B), C26(H26A,H26B)
5.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C36(H36A,H36B,
 H36C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C),
 C01T(H01D,H01E,H01F), C01X(H01G,H01H,H01I), C01Y(H01A,H01B,H01C), C30(H30A,
 H30B,H30C), C020(H02A,H02B,H02C)
;
_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.579
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 0.22173(3) 0.32093(2) 0.39898(3) 0.02795(16) Uani 1 1 d . . . . .
Fe1 Fe 0.23886(3) 0.68079(2) 0.40491(3) 0.02926(17) Uani 1 1 d . . . . .
Cl5 Cl 0.0794(3) 0.3193(3) 0.0395(3) 0.0358(6) Uani 0.7133 1 d . . P A 2
Cl4 Cl 0.38184(12) 0.49792(14) 0.3701(2) 0.0361(4) Uani 0.6733 1 d . . P B 2
Cl6 Cl 0.36363(10) 0.18224(9) 0.25353(15) 0.0435(5) Uani 0.7133 1 d . . P C 2
Cl2 Cl 0.10257(18) 0.6736(2) 0.0478(3) 0.0363(7) Uani 0.6933 1 d . . P D 2
Cl3 Cl 0.09089(16) 0.50981(16) 0.4689(2) 0.0361(6) Uani 0.6733 1 d . . P E 2
Cl1 Cl 0.3805(3) 0.8185(3) 0.2589(4) 0.0441(8) Uani 0.6933 1 d . . P F 2
O10 O 0.16389(12) 0.23539(11) -0.04743(16) 0.0292(5) Uani 1 1 d . . . . .
O12 O 0.27833(12) 0.26466(11) 0.34427(16) 0.0308(6) Uani 1 1 d . . . . .
O9 O 0.16160(12) 0.31998(10) 0.25829(16) 0.0295(5) Uani 1 1 d . . . . .
O4 O 0.18386(12) 0.75984(11) -0.04295(16) 0.0300(5) Uani 1 1 d . . . . .
O5 O 0.17868(12) 0.60951(11) 0.43147(17) 0.0316(6) Uani 1 1 d . . . . .
O7 O 0.28754(12) 0.39272(11) 0.38559(17) 0.0313(6) Uani 1 1 d . . . . .
O2 O 0.29652(13) 0.73607(11) 0.35016(16) 0.0328(6) Uani 1 1 d . . . . .
O6 O 0.16703(12) 0.39686(11) 0.42313(17) 0.0323(6) Uani 1 1 d . . . . .
O1 O 0.18126(13) 0.67855(10) 0.26400(16) 0.0301(6) Uani 1 1 d . . . . .
O11 O 0.28315(13) 0.18356(11) 0.03891(17) 0.0315(6) Uani 1 1 d . . . . .
O14 O 0.29919(13) 0.60546(11) 0.39280(17) 0.0320(6) Uani 1 1 d . . . . .
O3 O 0.30094(13) 0.81564(11) 0.04428(17) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.49164(16) 0.29826(16) 0.4955(2) 0.0382(8) Uani 1 1 d . . . . .
N1 N 0.04921(17) 0.85204(16) 0.2252(2) 0.0446(8) Uani 1 1 d . . . . .
C18 C 0.25441(17) 0.25714(16) 0.2505(2) 0.0267(7) Uani 1 1 d . . . . .
C13 C 0.18746(17) 0.28828(15) 0.2011(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.27290(18) 0.74280(16) 0.2559(2) 0.0288(8) Uani 1 1 d . . . . .
C5 C 0.20832(17) 0.75174(16) 0.0511(2) 0.0270(7) Uani 1 1 d . . . . .
C4 C 0.27454(18) 0.78398(16) 0.1009(2) 0.0279(8) Uani 1 1 d . . . . .
C1 C 0.20722(18) 0.70969(15) 0.2069(2) 0.0273(7) Uani 1 1 d . . . . .
C16 C 0.25637(18) 0.21502(16) 0.0955(2) 0.0288(8) Uani 1 1 d . . . . .
C7 C 0.20145(18) 0.55751(17) 0.4242(2) 0.0296(8) Uani 1 1 d . . . . .
C15 C 0.18898(18) 0.24537(16) 0.0462(2) 0.0276(8) Uani 1 1 d . . . . .
C10 C 0.26650(18) 0.44536(17) 0.3977(2) 0.0295(8) Uani 1 1 d . . . . .
C6 C 0.17793(18) 0.71503(15) 0.1057(2) 0.0268(7) Uani 1 1 d D . . . .
C9 C 0.19527(18) 0.44786(17) 0.4202(2) 0.0307(8) Uani 1 1 d . . . . .
C12 C 0.27237(18) 0.55463(17) 0.4014(2) 0.0312(8) Uani 1 1 d . . . . .
C3 C 0.30444(19) 0.77841(17) 0.2015(2) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.15719(17) 0.28151(15) 0.1004(2) 0.0279(8) Uani 1 1 d D . . . .
C8 C 0.16866(19) 0.50372(16) 0.4352(3) 0.0312(8) Uani 1 1 d . . . . .
C11 C 0.30164(18) 0.49854(16) 0.3928(3) 0.0305(8) Uani 1 1 d D . . . .
C17 C 0.28640(18) 0.22187(16) 0.1955(2) 0.0305(8) Uani 1 1 d D . . . .
C37 C 0.4282(2) 0.25930(19) 0.4937(3) 0.0449(10) Uani 1 1 d . . . . .
H37A H 0.3883 0.2866 0.4926 0.054 Uiso 1 1 calc R U . . .
H37B H 0.4144 0.2357 0.4318 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5551(2) 0.25868(19) 0.4980(3) 0.0439(10) Uani 1 1 d . . . . .
H34A H 0.5952 0.2857 0.4991 0.053 Uiso 1 1 calc R U . . .
H34B H 0.5686 0.2354 0.5602 0.053 Uiso 1 1 calc R U . . .
C31 C 0.4696(2) 0.33703(18) 0.4030(3) 0.0410(9) Uani 1 1 d . . . . .
H31A H 0.4584 0.3096 0.3454 0.049 Uiso 1 1 calc R U . . .
H31B H 0.4257 0.3589 0.4012 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5235(2) 0.38316(19) 0.3927(3) 0.0466(10) Uani 1 1 d . . . . .
H32A H 0.5702 0.3634 0.4050 0.056 Uiso 1 1 calc R U . . .
H32B H 0.5282 0.4161 0.4416 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5141(2) 0.33800(19) 0.5867(3) 0.0437(10) Uani 1 1 d . . . . .
H40A H 0.5264 0.3112 0.6452 0.052 Uiso 1 1 calc R U . . .
H40B H 0.5574 0.3603 0.5869 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4596(2) 0.38384(19) 0.5968(3) 0.0477(10) Uani 1 1 d . . . . .
H41A H 0.4138 0.3632 0.5883 0.057 Uiso 1 1 calc R U . . .
H41B H 0.4526 0.4154 0.5453 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0148(3) 0.8776(2) 0.2977(3) 0.0595(13) Uani 1 1 d . . . . .
H28A H 0.0442 0.8665 0.3648 0.071 Uiso 1 1 calc R U . . .
H28B H -0.0318 0.8578 0.2862 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4385(2) 0.2156(2) 0.5779(4) 0.0624(13) Uani 1 1 d . . . . .
H38A H 0.4422 0.2382 0.6391 0.075 Uiso 1 1 calc R U . . .
H38B H 0.4827 0.1922 0.5874 0.075 Uiso 1 1 calc R U . . .
C22 C 0.0590(2) 0.7837(2) 0.2430(3) 0.0533(11) Uani 1 1 d . . . . .
H22A H 0.0839 0.7676 0.1977 0.064 Uiso 1 1 calc R U . . .
H22B H 0.0907 0.7776 0.3107 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1195(2) 0.8806(2) 0.2360(4) 0.0604(13) Uani 1 1 d . . . . .
H25A H 0.1114 0.9229 0.2115 0.072 Uiso 1 1 calc R U . . .
H25B H 0.1419 0.8584 0.1929 0.072 Uiso 1 1 calc R U . . .
C23 C -0.0058(2) 0.74577(19) 0.2307(3) 0.0533(12) Uani 1 1 d . . . . .
H23A H -0.0413 0.7555 0.1671 0.064 Uiso 1 1 calc R U . . .
H23B H -0.0267 0.7556 0.2837 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4997(3) 0.4095(2) 0.2898(3) 0.0675(15) Uani 1 1 d . . . . .
H33A H 0.4960 0.3769 0.2418 0.101 Uiso 1 1 calc R U . . .
H33B H 0.5342 0.4397 0.2829 0.101 Uiso 1 1 calc R U . . .
H33C H 0.4534 0.4290 0.2780 0.101 Uiso 1 1 calc R U . . .
C19 C 0.0007(2) 0.8640(2) 0.1228(3) 0.0550(12) Uani 1 1 d . . . . .
H19A H -0.0477 0.8521 0.1213 0.066 Uiso 1 1 calc R U . . .
H19B H 0.0001 0.9085 0.1115 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5449(2) 0.2143(2) 0.4141(4) 0.0632(14) Uani 1 1 d . . . . .
H35A H 0.5419 0.2366 0.3527 0.076 Uiso 1 1 calc R U . . .
H35B H 0.5004 0.1913 0.4042 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4848(3) 0.4133(2) 0.6977(3) 0.0684(15) Uani 1 1 d . . . . .
H42A H 0.4516 0.4454 0.7021 0.103 Uiso 1 1 calc R U . . .
H42B H 0.5317 0.4310 0.7078 0.103 Uiso 1 1 calc R U . . .
H42C H 0.4872 0.3825 0.7483 0.103 Uiso 1 1 calc R U . . .
C39 C 0.3754(2) 0.1724(2) 0.5546(4) 0.0687(15) Uani 1 1 d . . . . .
H39A H 0.3757 0.1465 0.4989 0.103 Uiso 1 1 calc R U . . .
H39B H 0.3315 0.1960 0.5378 0.103 Uiso 1 1 calc R U . . .
H39C H 0.3786 0.1469 0.6120 0.103 Uiso 1 1 calc R U . . .
C20 C 0.0164(3) 0.8338(2) 0.0387(4) 0.0651(14) Uani 1 1 d . . . . .
H20A H 0.0157 0.7891 0.0468 0.078 Uiso 1 1 calc R U . . .
H20B H 0.0640 0.8458 0.0370 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6080(2) 0.1703(2) 0.4391(5) 0.0698(16) Uani 1 1 d . . . . .
H36A H 0.6046 0.1439 0.3826 0.105 Uiso 1 1 calc R U . . .
H36B H 0.6076 0.1453 0.4957 0.105 Uiso 1 1 calc R U . . .
H36C H 0.6522 0.1936 0.4550 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0117(3) 0.6785(2) 0.2342(4) 0.0715(15) Uani 1 1 d . . . . .
H24A H 0.0337 0.6690 0.1831 0.107 Uiso 1 1 calc R U . . .
H24B H -0.0318 0.6547 0.2229 0.107 Uiso 1 1 calc R U . . .
H24C H 0.0444 0.6683 0.2987 0.107 Uiso 1 1 calc R U . . .
C29 C 0.0043(3) 0.9457(2) 0.2932(4) 0.0695(14) Uani 1 1 d . . . . .
H29A H -0.0276 0.9572 0.2277 0.083 Uiso 1 1 calc R U . . .
H29B H 0.0503 0.9661 0.3026 0.083 Uiso 1 1 calc R U . . .
O8 O 0.1386(3) 1.0344(2) 0.2878(6) 0.177(3) Uani 1 1 d . . . . .
C26 C 0.1708(3) 0.8820(3) 0.3380(4) 0.0797(17) Uani 1 1 d . . . . .
H26A H 0.1520 0.9087 0.3801 0.096 Uiso 1 1 calc R U . . .
H26B H 0.1759 0.8405 0.3662 0.096 Uiso 1 1 calc R U . . .
C21 C -0.0377(4) 0.8519(3) -0.0555(4) 0.0876(19) Uani 1 1 d . . . . .
H21A H -0.0317 0.8272 -0.1094 0.131 Uiso 1 1 calc R U . . .
H21B H -0.0317 0.8950 -0.0686 0.131 Uiso 1 1 calc R U . . .
H21C H -0.0852 0.8454 -0.0499 0.131 Uiso 1 1 calc R U . . .
C27 C 0.2416(3) 0.9049(3) 0.3376(5) 0.090(2) Uani 1 1 d . . . . .
H27A H 0.2625 0.8762 0.3019 0.135 Uiso 1 1 calc R U . . .
H27B H 0.2725 0.9087 0.4054 0.135 Uiso 1 1 calc R U . . .
H27C H 0.2362 0.9447 0.3053 0.135 Uiso 1 1 calc R U . . .
C01T C 0.2485(4) 0.5575(3) 0.1243(5) 0.102(2) Uani 1 1 d . . . . .
H01D H 0.2848 0.5787 0.1760 0.153 Uiso 1 1 calc R U . . .
H01E H 0.2067 0.5507 0.1460 0.153 Uiso 1 1 calc R U . . .
H01F H 0.2354 0.5822 0.0645 0.153 Uiso 1 1 calc R U . . .
O13 O 0.3338(4) 0.4968(3) 0.0834(7) 0.185(4) Uani 1 1 d . . . . .
C01V C 0.1777(4) 1.0741(3) 0.2780(6) 0.099(2) Uani 1 1 d . . . . .
C01W C 0.2767(5) 0.4978(3) 0.1039(5) 0.104(3) Uani 1 1 d . . . . .
C01X C 0.2398(4) 0.4414(3) 0.1186(5) 0.108(2) Uani 1 1 d . . . . .
H01G H 0.2063 0.4511 0.1546 0.163 Uiso 1 1 calc R U . . .
H01H H 0.2746 0.4119 0.1562 0.163 Uiso 1 1 calc R U . . .
H01I H 0.2142 0.4239 0.0545 0.163 Uiso 1 1 calc R U . . .
C01Y C 0.2165(5) 1.0671(3) 0.1997(5) 0.124(3) Uani 1 1 d . . . . .
H01A H 0.2052 1.0273 0.1677 0.187 Uiso 1 1 calc R U . . .
H01B H 0.2676 1.0701 0.2313 0.187 Uiso 1 1 calc R U . . .
H01C H 0.2013 1.0993 0.1504 0.187 Uiso 1 1 calc R U . . .
C30 C -0.0272(5) 0.9666(3) 0.3717(6) 0.131(3) Uani 1 1 d . . . . .
H30A H -0.0748 0.9495 0.3586 0.197 Uiso 1 1 calc R U . . .
H30B H -0.0300 1.0111 0.3711 0.197 Uiso 1 1 calc R U . . .
H30C H 0.0026 0.9528 0.4361 0.197 Uiso 1 1 calc R U . . .
C020 C 0.1908(4) 1.1273(3) 0.3398(6) 0.112(2) Uani 1 1 d . . . . .
H02A H 0.1616 1.1256 0.3841 0.168 Uiso 1 1 calc R U . . .
H02B H 0.1789 1.1639 0.2989 0.168 Uiso 1 1 calc R U . . .
H02C H 0.2409 1.1286 0.3786 0.168 Uiso 1 1 calc R U . . .
O16 O 0.4368(15) 0.5030(8) -0.0741(14) 0.260(13) Uani 0.5 1 d . . P G -3
O15 O 0.4836(8) 0.4338(15) -0.0206(13) 0.283(13) Uani 0.5 1 d . . P H 3
F3 F 0.1019(9) 0.5008(7) 0.4456(11) 0.051(4) Uani 0.3267 1 d . . P E -2
F2 F 0.1140(9) 0.6887(9) 0.0585(17) 0.047(6) Uani 0.3067 1 d D . P D -2
F5 F 0.0925(11) 0.3075(12) 0.0599(15) 0.035(5) Uani 0.2867 1 d D . P A -2
F6 F 0.3515(7) 0.1987(7) 0.2430(10) 0.0435(5) Uani 0.2867 1 d D . P C -2
F1 F 0.3698(15) 0.8030(12) 0.2450(18) 0.046(6) Uani 0.3067 1 d . . P F -2
F4 F 0.3665(7) 0.4927(7) 0.3733(13) 0.0361(4) Uani 0.3267 1 d D . P B -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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O10 Fe2 O9 98.13(9) 4_566 . ?
O10 Fe2 O7 162.08(9) 4_566 . ?
O10 Fe2 O6 92.53(9) 4_566 . ?
O10 Fe2 O11 80.40(9) 4_566 4_566 ?
O12 Fe2 O10 103.02(10) . 4_566 ?
O12 Fe2 O9 80.47(9) . . ?
O12 Fe2 O7 89.44(10) . . ?
O12 Fe2 O6 162.53(10) . . ?
O12 Fe2 O11 96.68(10) . 4_566 ?
O9 Fe2 O7 96.59(9) . . ?
O9 Fe2 O6 89.58(9) . . ?
O9 Fe2 O11 176.46(10) . 4_566 ?
O6 Fe2 O7 77.40(9) . . ?
O11 Fe2 O7 85.45(9) 4_566 . ?
O11 Fe2 O6 93.70(10) 4_566 . ?
O4 Fe1 O5 90.86(10) 4_576 . ?
O4 Fe1 O1 100.55(9) 4_576 . ?
O4 Fe1 O14 161.76(9) 4_576 . ?
O4 Fe1 O3 81.01(9) 4_576 4_576 ?
O5 Fe1 O14 78.00(10) . . ?
O2 Fe1 O4 101.18(10) . 4_576 ?
O2 Fe1 O5 165.34(10) . . ?
O2 Fe1 O1 80.78(9) . . ?
O2 Fe1 O14 92.24(10) . . ?
O2 Fe1 O3 96.51(10) . 4_576 ?
O1 Fe1 O5 88.88(9) . . ?
O1 Fe1 O14 93.71(9) . . ?
O1 Fe1 O3 177.07(10) . 4_576 ?
O3 Fe1 O5 93.59(10) 4_576 . ?
O3 Fe1 O14 85.27(9) 4_576 . ?
C15 O10 Fe2 114.6(2) . 4_565 ?
C18 O12 Fe2 114.5(2) . . ?
C13 O9 Fe2 114.2(2) . . ?
C5 O4 Fe1 113.8(2) . 4_575 ?
C7 O5 Fe1 115.8(2) . . ?
C10 O7 Fe2 116.0(2) . . ?
C2 O2 Fe1 114.2(2) . . ?
C9 O6 Fe2 116.7(2) . . ?
C1 O1 Fe1 114.2(2) . . ?
C16 O11 Fe2 114.1(2) . 4_565 ?
C12 O14 Fe1 115.3(2) . . ?
C4 O3 Fe1 113.6(2) . 4_575 ?
C37 N2 C34 110.7(3) . . ?
C37 N2 C31 106.5(3) . . ?
C37 N2 C40 111.4(3) . . ?
C31 N2 C34 111.0(3) . . ?
C40 N2 C34 106.5(3) . . ?
C40 N2 C31 110.8(3) . . ?
C28 N1 C22 108.3(3) . . ?
C28 N1 C19 108.2(3) . . ?
C25 N1 C28 112.1(3) . . ?
C25 N1 C22 109.1(3) . . ?
C25 N1 C19 109.1(3) . . ?
C19 N1 C22 110.1(3) . . ?
O12 C18 C13 115.7(3) . . ?
O12 C18 C17 124.9(3) . . ?
C17 C18 C13 119.4(3) . . ?
O9 C13 C18 115.0(3) . . ?
O9 C13 C14 125.6(3) . . ?
C14 C13 C18 119.4(3) . . ?
O2 C2 C1 115.3(3) . . ?
O2 C2 C3 124.6(3) . . ?
C3 C2 C1 120.0(3) . . ?
O4 C5 C4 115.7(3) . . ?
O4 C5 C6 125.1(3) . . ?
C6 C5 C4 119.1(3) . . ?
O3 C4 C5 115.4(3) . . ?
O3 C4 C3 124.7(3) . . ?
C3 C4 C5 119.9(3) . . ?
O1 C1 C2 115.4(3) . . ?
O1 C1 C6 125.7(3) . . ?
C6 C1 C2 118.9(3) . . ?
O11 C16 C15 115.5(3) . . ?
O11 C16 C17 125.1(3) . . ?
C17 C16 C15 119.4(3) . . ?
O5 C7 C12 115.7(3) . . ?
O5 C7 C8 125.5(3) . . ?
C8 C7 C12 118.8(3) . . ?
O10 C15 C16 115.2(3) . . ?
O10 C15 C14 125.1(3) . . ?
C14 C15 C16 119.7(3) . . ?
O7 C10 C9 115.1(3) . . ?
O7 C10 C11 125.4(3) . . ?
C11 C10 C9 119.5(3) . . ?
C5 C6 Cl2 119.9(3) . . ?
C5 C6 C1 121.3(3) . . ?
C1 C6 Cl2 118.7(3) . . ?
F2 C6 Cl2 6.8(11) . . ?
F2 C6 C5 117.8(11) . . ?
F2 C6 C1 120.6(11) . . ?
O6 C9 C10 114.9(3) . . ?
O6 C9 C8 126.3(3) . . ?
C8 C9 C10 118.8(3) . . ?
O14 C12 C7 115.1(3) . . ?
O14 C12 C11 125.4(3) . . ?
C11 C12 C7 119.4(3) . . ?
C2 C3 Cl1 120.2(3) . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 Cl1 119.1(3) . . ?
F1 C3 Cl1 8.1(15) . . ?
F1 C3 C2 119.8(12) . . ?
F1 C3 C4 119.1(12) . . ?
C13 C14 Cl5 120.5(3) . . ?
C15 C14 Cl5 118.7(3) . . ?
C15 C14 C13 120.8(3) . . ?
F5 C14 Cl5 6.9(13) . . ?
F5 C14 C13 116.7(11) . . ?
F5 C14 C15 122.2(11) . . ?
C7 C8 Cl3 116.7(3) . . ?
C9 C8 Cl3 121.4(3) . . ?
C9 C8 C7 121.9(3) . . ?
F3 C8 Cl3 11.7(6) . . ?
F3 C8 C7 123.6(7) . . ?
F3 C8 C9 113.7(7) . . ?
C10 C11 Cl4 121.1(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 F4 116.3(7) . . ?
C12 C11 Cl4 117.5(3) . . ?
F4 C11 Cl4 4.8(7) . . ?
F4 C11 C12 122.3(7) . . ?
C18 C17 Cl6 119.9(3) . . ?
C16 C17 Cl6 118.7(3) . . ?
C16 C17 C18 121.3(3) . . ?
F6 C17 Cl6 8.2(8) . . ?
F6 C17 C18 117.0(7) . . ?
F6 C17 C16 121.4(7) . . ?
N2 C37 H37A 108.3 . . ?
N2 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 N2 116.0(3) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
N2 C34 H34A 108.3 . . ?
N2 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 N2 116.1(3) . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
N2 C31 H31A 108.3 . . ?
N2 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 N2 115.8(3) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C31 C32 C33 109.2(4) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N2 C40 H40A 108.4 . . ?
N2 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 N2 115.6(3) . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C40 C41 C42 109.5(4) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
N1 C28 H28A 108.5 . . ?
N1 C28 H28B 108.5 . . ?
N1 C28 C29 115.2(4) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C37 C38 C39 108.7(4) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
N1 C22 H22A 107.9 . . ?
N1 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 N1 117.8(3) . . ?
C23 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
N1 C25 H25A 108.2 . . ?
N1 C25 H25B 108.2 . . ?
N1 C25 C26 116.4(4) . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.0(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
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 . . ?
N1 C19 H19A 107.7 . . ?
N1 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C20 C19 N1 118.5(4) . . ?
C20 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C34 C35 C36 108.5(4) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
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 . . ?
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 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C19 C20 C21 109.8(4) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
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 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.7(5) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.4(5) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.4 . . ?
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 . . ?
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 . . ?
H01D C01T H01E 109.5 . . ?
H01D C01T H01F 109.5 . . ?
H01E C01T H01F 109.5 . . ?
C01W C01T H01D 109.5 . . ?
C01W C01T H01E 109.5 . . ?
C01W C01T H01F 109.5 . . ?
O8 C01V C01Y 119.4(7) . . ?
O8 C01V C020 121.3(8) . . ?
C020 C01V C01Y 119.2(6) . . ?
O13 C01W C01T 118.8(7) . . ?
O13 C01W C01X 122.5(7) . . ?
C01X C01W C01T 118.5(7) . . ?
C01W C01X H01G 109.5 . . ?
C01W C01X H01H 109.5 . . ?
C01W C01X H01I 109.5 . . ?
H01G C01X H01H 109.5 . . ?
H01G C01X H01I 109.5 . . ?
H01H C01X H01I 109.5 . . ?
C01V C01Y H01A 109.5 . . ?
C01V C01Y H01B 109.5 . . ?
C01V C01Y H01C 109.5 . . ?
H01A C01Y H01B 109.5 . . ?
H01A C01Y H01C 109.5 . . ?
H01B C01Y H01C 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 . . ?
C01V C020 H02A 109.5 . . ?
C01V C020 H02B 109.5 . . ?
C01V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 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 O10 1.993(2) 4_566 ?
Fe2 O12 1.984(2) . ?
Fe2 O9 2.002(2) . ?
Fe2 O7 2.094(2) . ?
Fe2 O6 2.076(2) . ?
Fe2 O11 2.003(2) 4_566 ?
Fe1 O4 1.986(2) 4_576 ?
Fe1 O5 2.074(2) . ?
Fe1 O2 1.985(2) . ?
Fe1 O1 1.991(2) . ?
Fe1 O14 2.081(2) . ?
Fe1 O3 2.000(2) 4_576 ?
Cl5 C14 1.737(5) . ?
Cl4 C11 1.718(4) . ?
Cl6 C17 1.739(3) . ?
Cl2 C6 1.732(4) . ?
Cl3 C8 1.757(4) . ?
Cl1 C3 1.726(5) . ?
O10 Fe2 1.993(2) 4_565 ?
O10 C15 1.296(4) . ?
O12 C18 1.289(4) . ?
O9 C13 1.293(4) . ?
O4 Fe1 1.986(2) 4_575 ?
O4 C5 1.296(4) . ?
O5 C7 1.245(4) . ?
O7 C10 1.260(4) . ?
O2 C2 1.293(4) . ?
O6 C9 1.260(4) . ?
O1 C1 1.287(4) . ?
O11 Fe2 2.003(2) 4_565 ?
O11 C16 1.294(4) . ?
O14 C12 1.260(4) . ?
O3 Fe1 2.000(2) 4_575 ?
O3 C4 1.293(4) . ?
N2 C37 1.516(5) . ?
N2 C34 1.522(5) . ?
N2 C31 1.520(5) . ?
N2 C40 1.520(5) . ?
N1 C28 1.510(5) . ?
N1 C22 1.526(6) . ?
N1 C25 1.494(5) . ?
N1 C19 1.510(5) . ?
C18 C13 1.471(5) . ?
C18 C17 1.387(5) . ?
C13 C14 1.389(5) . ?
C2 C1 1.472(5) . ?
C2 C3 1.380(5) . ?
C5 C4 1.473(5) . ?
C5 C6 1.381(5) . ?
C4 C3 1.383(5) . ?
C1 C6 1.389(5) . ?
C16 C15 1.469(5) . ?
C16 C17 1.379(5) . ?
C7 C12 1.540(5) . ?
C7 C8 1.381(5) . ?
C15 C14 1.387(5) . ?
C10 C9 1.544(5) . ?
C10 C11 1.374(5) . ?
C6 F2 1.371(14) . ?
C9 C8 1.379(5) . ?
C12 C11 1.384(5) . ?
C3 F1 1.37(2) . ?
C14 F5 1.364(15) . ?
C8 F3 1.380(16) . ?
C11 F4 1.402(11) . ?
C17 F6 1.363(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.517(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.510(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.499(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.485(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.538(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.499(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(7) . ?
O8 C01V 1.204(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.494(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C01T H01D 0.9800 . ?
C01T H01E 0.9800 . ?
C01T H01F 0.9800 . ?
C01T C01W 1.489(8) . ?
O13 C01W 1.254(9) . ?
C01V C01Y 1.547(10) . ?
C01V C020 1.440(9) . ?
C01W C01X 1.487(9) . ?
C01X H01G 0.9800 . ?
C01X H01H 0.9800 . ?
C01X H01I 0.9800 . ?
C01Y H01A 0.9800 . ?
C01Y H01B 0.9800 . ?
C01Y H01C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 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 O10 C15 C16 1.7(4) 4_565 . . . ?
Fe2 O10 C15 C14 -178.2(3) 4_565 . . . ?
Fe2 O12 C18 C13 -3.6(4) . . . . ?
Fe2 O12 C18 C17 177.5(3) . . . . ?
Fe2 O9 C13 C18 2.3(4) . . . . ?
Fe2 O9 C13 C14 -178.3(3) . . . . ?
Fe2 O7 C10 C9 -0.1(4) . . . . ?
Fe2 O7 C10 C11 179.5(3) . . . . ?
Fe2 O6 C9 C10 0.7(4) . . . . ?
Fe2 O6 C9 C8 -179.2(3) . . . . ?
Fe2 O11 C16 C15 -4.4(4) 4_565 . . . ?
Fe2 O11 C16 C17 176.0(3) 4_565 . . . ?
Fe1 O4 C5 C4 -4.3(4) 4_575 . . . ?
Fe1 O4 C5 C6 177.0(3) 4_575 . . . ?
Fe1 O5 C7 C12 2.7(4) . . . . ?
Fe1 O5 C7 C8 -177.5(3) . . . . ?
Fe1 O2 C2 C1 1.3(4) . . . . ?
Fe1 O2 C2 C3 -179.3(3) . . . . ?
Fe1 O1 C1 C2 -2.0(4) . . . . ?
Fe1 O1 C1 C6 179.2(3) . . . . ?
Fe1 O14 C12 C7 -2.8(4) . . . . ?
Fe1 O14 C12 C11 177.7(3) . . . . ?
Fe1 O3 C4 C5 6.0(4) 4_575 . . . ?
Fe1 O3 C4 C3 -174.8(3) 4_575 . . . ?
O10 C15 C14 Cl5 -2.6(5) . . . . ?
O10 C15 C14 C13 178.5(3) . . . . ?
O10 C15 C14 F5 4.3(15) . . . . ?
O12 C18 C13 O9 0.9(4) . . . . ?
O12 C18 C13 C14 -178.6(3) . . . . ?
O12 C18 C17 Cl6 1.6(5) . . . . ?
O12 C18 C17 C16 178.4(3) . . . . ?
O12 C18 C17 F6 -7.1(10) . . . . ?
O9 C13 C14 Cl5 2.3(6) . . . . ?
O9 C13 C14 C15 -178.8(3) . . . . ?
O9 C13 C14 F5 -4.4(15) . . . . ?
O4 C5 C4 O3 -1.2(4) . . . . ?
O4 C5 C4 C3 179.6(3) . . . . ?
O4 C5 C6 Cl2 2.0(5) . . . . ?
O4 C5 C6 C1 -179.0(3) . . . . ?
O4 C5 C6 F2 -5.4(12) . . . . ?
O5 C7 C12 O14 0.1(4) . . . . ?
O5 C7 C12 C11 179.6(3) . . . . ?
O5 C7 C8 Cl3 -3.8(5) . . . . ?
O5 C7 C8 C9 176.1(3) . . . . ?
O5 C7 C8 F3 7.1(9) . . . . ?
O7 C10 C9 O6 -0.4(4) . . . . ?
O7 C10 C9 C8 179.5(3) . . . . ?
O7 C10 C11 Cl4 -0.8(5) . . . . ?
O7 C10 C11 C12 176.2(3) . . . . ?
O7 C10 C11 F4 -0.5(10) . . . . ?
O2 C2 C1 O1 0.5(4) . . . . ?
O2 C2 C1 C6 179.3(3) . . . . ?
O2 C2 C3 Cl1 -0.6(6) . . . . ?
O2 C2 C3 C4 -178.6(3) . . . . ?
O2 C2 C3 F1 8.8(16) . . . . ?
O6 C9 C8 Cl3 4.1(5) . . . . ?
O6 C9 C8 C7 -175.8(3) . . . . ?
O6 C9 C8 F3 -5.8(9) . . . . ?
O1 C1 C6 Cl2 -3.8(5) . . . . ?
O1 C1 C6 C5 177.2(3) . . . . ?
O1 C1 C6 F2 3.8(12) . . . . ?
O11 C16 C15 O10 1.8(4) . . . . ?
O11 C16 C15 C14 -178.2(3) . . . . ?
O11 C16 C17 Cl6 -3.9(5) . . . . ?
O11 C16 C17 C18 179.2(3) . . . . ?
O11 C16 C17 F6 5.0(10) . . . . ?
O14 C12 C11 Cl4 1.0(5) . . . . ?
O14 C12 C11 C10 -176.2(3) . . . . ?
O14 C12 C11 F4 0.3(10) . . . . ?
O3 C4 C3 Cl1 2.9(6) . . . . ?
O3 C4 C3 C2 -179.0(3) . . . . ?
O3 C4 C3 F1 -6.4(16) . . . . ?
N2 C37 C38 C39 -169.4(4) . . . . ?
N2 C34 C35 C36 -169.0(4) . . . . ?
N2 C31 C32 C33 169.6(3) . . . . ?
N2 C40 C41 C42 171.5(3) . . . . ?
N1 C28 C29 C30 -177.4(5) . . . . ?
N1 C22 C23 C24 170.5(4) . . . . ?
N1 C25 C26 C27 173.4(4) . . . . ?
N1 C19 C20 C21 -179.9(4) . . . . ?
C18 C13 C14 Cl5 -178.3(3) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
C18 C13 C14 F5 175.0(14) . . . . ?
C13 C18 C17 Cl6 -177.3(3) . . . . ?
C13 C18 C17 C16 -0.5(5) . . . . ?
C13 C18 C17 F6 174.0(9) . . . . ?
C2 C1 C6 Cl2 177.5(3) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C1 C6 F2 -174.9(11) . . . . ?
C5 C4 C3 Cl1 -178.0(4) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C5 C4 C3 F1 172.7(15) . . . . ?
C4 C5 C6 Cl2 -176.7(3) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C4 C5 C6 F2 175.9(11) . . . . ?
C1 C2 C3 Cl1 178.8(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C3 F1 -171.9(15) . . . . ?
C16 C15 C14 Cl5 177.4(3) . . . . ?
C16 C15 C14 C13 -1.5(5) . . . . ?
C16 C15 C14 F5 -175.6(15) . . . . ?
C7 C12 C11 Cl4 -178.5(3) . . . . ?
C7 C12 C11 C10 4.4(5) . . . . ?
C7 C12 C11 F4 -179.2(9) . . . . ?
C15 C16 C17 Cl6 176.5(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C15 C16 C17 F6 -174.6(9) . . . . ?
C10 C9 C8 Cl3 -175.8(3) . . . . ?
C10 C9 C8 C7 4.3(5) . . . . ?
C10 C9 C8 F3 174.3(8) . . . . ?
C6 C5 C4 O3 177.6(3) . . . . ?
C6 C5 C4 C3 -1.6(5) . . . . ?
C9 C10 C11 Cl4 178.8(3) . . . . ?
C9 C10 C11 C12 -4.2(5) . . . . ?
C9 C10 C11 F4 179.1(9) . . . . ?
C12 C7 C8 Cl3 176.0(3) . . . . ?
C12 C7 C8 C9 -4.1(5) . . . . ?
C12 C7 C8 F3 -173.1(8) . . . . ?
C3 C2 C1 O1 -178.9(3) . . . . ?
C3 C2 C1 C6 -0.1(5) . . . . ?
C8 C7 C12 O14 -179.8(3) . . . . ?
C8 C7 C12 C11 -0.2(5) . . . . ?
C11 C10 C9 O6 180.0(3) . . . . ?
C11 C10 C9 C8 -0.1(5) . . . . ?
C17 C18 C13 O9 179.9(3) . . . . ?
C17 C18 C13 C14 0.4(5) . . . . ?
C17 C16 C15 O10 -178.6(3) . . . . ?
C17 C16 C15 C14 1.4(5) . . . . ?
C37 N2 C34 C35 58.1(5) . . . . ?
C37 N2 C31 C32 175.8(3) . . . . ?
C37 N2 C40 C41 -62.1(4) . . . . ?
C34 N2 C37 C38 57.7(5) . . . . ?
C34 N2 C31 C32 -63.5(4) . . . . ?
C34 N2 C40 C41 177.1(3) . . . . ?
C31 N2 C37 C38 178.5(4) . . . . ?
C31 N2 C34 C35 -60.0(5) . . . . ?
C31 N2 C40 C41 56.2(4) . . . . ?
C40 N2 C37 C38 -60.6(5) . . . . ?
C40 N2 C34 C35 179.3(4) . . . . ?
C40 N2 C31 C32 54.6(4) . . . . ?
C28 N1 C22 C23 60.8(5) . . . . ?
C28 N1 C25 C26 50.7(5) . . . . ?
C28 N1 C19 C20 -169.3(4) . . . . ?
C22 N1 C28 C29 177.3(4) . . . . ?
C22 N1 C25 C26 -69.2(5) . . . . ?
C22 N1 C19 C20 -51.1(5) . . . . ?
C25 N1 C28 C29 56.9(5) . . . . ?
C25 N1 C22 C23 -177.0(4) . . . . ?
C25 N1 C19 C20 68.6(5) . . . . ?
C19 N1 C28 C29 -63.3(5) . . . . ?
C19 N1 C22 C23 -57.3(5) . . . . ?
C19 N1 C25 C26 170.5(4) . . . . ?
