#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:18:22 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127044.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_7127044
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 Cl5.31 F0.69 Fe2 O12, 2(C12 H28 N), 2(C3 H6 O), O'
_chemical_formula_sum            'C48 H70 Cl5.31 F0.69 Fe2 N2 O15'
_chemical_formula_weight         1228.11
_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                 108.051(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1163(7)
_cell_length_b                   21.8555(5)
_cell_length_c                   14.3929(5)
_cell_measurement_reflns_used    19507
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      31.1080
_cell_measurement_theta_min      1.7950
_cell_volume                     6016.4(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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_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      -0.0261935000
_diffrn_orient_matrix_UB_12      0.0174994000
_diffrn_orient_matrix_UB_13      -0.0339602000
_diffrn_orient_matrix_UB_21      -0.0261013000
_diffrn_orient_matrix_UB_22      -0.0192819000
_diffrn_orient_matrix_UB_23      0.0077423000
_diffrn_orient_matrix_UB_31      -0.0024089000
_diffrn_orient_matrix_UB_32      0.0193645000
_diffrn_orient_matrix_UB_33      0.0384380000
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42236
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.756
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73573
_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    1.356
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10859
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0500
_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)+(0.0785P)²+8.0394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8114
_reflns_number_total             10859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03808c2.cif
_cod_data_source_block           F-012_CCDC-2014814_R1
_cod_depositor_comments
'Adding full bibliography for 7127029--7127048.cif.'
_cod_database_code               7127044
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H70 Cl5.31 F0.69 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 85.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.05
_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
 C8-F3
 1.33 with sigma of 0.011
 C17-F6
 1.33 with sigma of 0.02
 C3-F1
 1.33 with sigma of 0.02
 C14-F5
 1.33 with sigma of 0.02
 C6-F2
 1.33 with sigma of 0.02
 C11-F4
 1.33 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3) = Uanis(Cl3)
Uanis(F5) = Uanis(Cl5)
Uanis(F2) = Uanis(Cl2)
Uanis(Cl6) = Uanis(F6)
Uanis(F1) = Uanis(Cl1)
Uanis(F4) = Uanis(Cl4)
4. Others
 Fixed Sof: Cl1(0.915) Cl6(0.88) Cl3(0.86) Cl4(0.86) Cl2(0.915) Cl5(0.88)
 O15(0.5) O16(0.5) F4(0.14) F1(0.085) F5(0.12) F3(0.14) F6(0.12) F2(0.085)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C28(H28A,H28B), C37(H37A,H37B), C31(H31A,H31B), C19(H19A,
 H19B), C22(H22A,H22B), C34(H34A,H34B), C29(H29A,H29B), C25(H25A,H25B),
 C32(H32A,H32B), C20(H20A,H20B), C35(H35A,H35B), C38(H38A,H38B), C41(H41A,H41B),
  C23(H23A,H23B), C26(H26A,H26B)
5.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C36(H36A,H36B,H36C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C24(H24A,H24B,H24C), 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 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.636
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 0.72157(2) 0.67984(2) 0.39556(3) 0.01581(13) Uani 1 1 d . . . . .
Fe2 Fe 0.73990(2) 0.31798(2) 0.40770(3) 0.01616(13) Uani 1 1 d . . . . .
Cl1 Cl 0.58052(6) 0.82034(5) 0.53682(8) 0.0209(2) Uani 0.915 1 d . . P A 2
Cl6 Cl 0.60307(6) 0.17442(6) 0.55017(10) 0.0173(2) Uani 0.88 1 d . . P B 2
Cl3 Cl 0.88073(5) 0.50295(7) 0.37054(12) 0.0190(2) Uani 0.86 1 d . . P C 2
Cl4 Cl 0.59255(6) 0.49121(5) 0.46782(9) 0.0205(3) Uani 0.86 1 d . . P D 2
Cl2 Cl 0.86355(6) 0.68384(5) 0.74956(9) 0.0263(3) Uani 0.915 1 d . . P E 2
Cl5 Cl 0.88147(7) 0.31848(6) 0.76116(10) 0.0245(3) Uani 0.88 1 d . . P F 2
O12 O 0.68561(11) 0.25836(9) 0.45996(15) 0.0155(5) Uani 1 1 d . . . . .
O2 O 0.66489(11) 0.73695(10) 0.44886(15) 0.0158(5) Uani 1 1 d . . . . .
O4 O 0.77770(11) 0.76411(9) 0.84051(15) 0.0157(5) Uani 1 1 d . . . . .
O10 O 0.79647(11) 0.23802(10) 0.85332(15) 0.0160(5) Uani 1 1 d . . . . .
O1 O 0.78292(11) 0.68495(10) 0.53543(16) 0.0169(5) Uani 1 1 d . . . . .
O5 O 0.78616(11) 0.60762(9) 0.38364(15) 0.0160(5) Uani 1 1 d . . . . .
O9 O 0.80163(11) 0.31449(10) 0.54671(15) 0.0168(5) Uani 1 1 d . . . . .
O7 O 0.68061(11) 0.38928(10) 0.43411(16) 0.0168(5) Uani 1 1 d . . . . .
O6 O 0.79906(11) 0.39355(9) 0.39497(15) 0.0157(5) Uani 1 1 d . . . . .
O8 O 0.66778(11) 0.60378(9) 0.42118(16) 0.0169(5) Uani 1 1 d . . . . .
O3 O 0.66177(11) 0.81976(9) 0.75437(15) 0.0156(5) Uani 1 1 d . . . . .
O11 O 0.68244(11) 0.17977(9) 0.76687(15) 0.0151(5) Uani 1 1 d . . . . .
N1 N 0.45218(14) 0.64834(13) 0.2722(2) 0.0211(6) Uani 1 1 d . . . . .
N2 N 1.00874(14) 0.20063(13) 1.00707(19) 0.0197(6) Uani 1 1 d . . . . .
C13 C 0.77521(16) 0.28391(14) 0.6033(2) 0.0139(7) Uani 1 1 d . . . . .
C15 C 0.77335(16) 0.24398(14) 0.7592(2) 0.0140(7) Uani 1 1 d . . . . .
C16 C 0.70793(16) 0.21060(13) 0.7095(2) 0.0128(6) Uani 1 1 d . . . . .
C5 C 0.75432(16) 0.75732(14) 0.7466(2) 0.0141(7) Uani 1 1 d . . . . .
C18 C 0.70970(16) 0.25114(14) 0.5540(2) 0.0141(7) Uani 1 1 d . . . . .
C2 C 0.68967(16) 0.74693(14) 0.5422(2) 0.0134(6) Uani 1 1 d . . . . .
C1 C 0.75662(16) 0.71614(14) 0.5915(2) 0.0140(7) Uani 1 1 d . . . . .
C9 C 0.77296(16) 0.44466(14) 0.4037(2) 0.0148(7) Uani 1 1 d . . . . .
C4 C 0.68770(16) 0.78910(13) 0.6970(2) 0.0130(6) Uani 1 1 d . . . . .
C17 C 0.67876(16) 0.21446(14) 0.6087(2) 0.0155(7) Uani 1 1 d D . . . .
C3 C 0.65810(15) 0.78306(14) 0.5962(2) 0.0148(7) Uani 1 1 d D . . . .
C14 C 0.80484(16) 0.27915(15) 0.7043(2) 0.0178(7) Uani 1 1 d D . . . .
C10 C 0.70271(16) 0.44216(14) 0.4254(2) 0.0157(7) Uani 1 1 d . . . . .
C12 C 0.69575(16) 0.55223(14) 0.4194(2) 0.0152(7) Uani 1 1 d . . . . .
C7 C 0.76605(16) 0.55503(14) 0.3975(2) 0.0159(7) Uani 1 1 d . . . . .
C40 C 0.94594(17) 0.23995(15) 1.0048(3) 0.0234(8) Uani 1 1 d . . . . .
H40A H 0.9313 0.2625 0.9420 0.028 Uiso 1 1 calc R U . . .
H40B H 0.9070 0.2125 1.0055 0.028 Uiso 1 1 calc R U . . .
C6 C 0.78637(16) 0.72230(14) 0.6922(2) 0.0177(7) Uani 1 1 d D . . . .
C28 C 0.44082(18) 0.71659(15) 0.2523(3) 0.0240(8) Uani 1 1 d . . . . .
H28A H 0.4102 0.7219 0.1842 0.029 Uiso 1 1 calc R U . . .
H28B H 0.4154 0.7330 0.2958 0.029 Uiso 1 1 calc R U . . .
C37 C 1.07147(17) 0.24009(16) 1.0088(3) 0.0244(8) Uani 1 1 d . . . . .
H37A H 1.0858 0.2632 1.0710 0.029 Uiso 1 1 calc R U . . .
H37B H 1.1107 0.2126 1.0090 0.029 Uiso 1 1 calc R U . . .
C8 C 0.80109(17) 0.50105(14) 0.3932(2) 0.0177(7) Uani 1 1 d D . . . .
C11 C 0.66954(17) 0.49610(14) 0.4362(2) 0.0189(7) Uani 1 1 d D . . . .
C31 C 1.03139(18) 0.16174(15) 1.0993(2) 0.0222(8) Uani 1 1 d . . . . .
H31A H 1.0746 0.1395 1.1007 0.027 Uiso 1 1 calc R U . . .
H31B H 1.0432 0.1894 1.1566 0.027 Uiso 1 1 calc R U . . .
C19 C 0.50107(19) 0.63685(16) 0.3742(2) 0.0239(8) Uani 1 1 d . . . . .
H19A H 0.5021 0.5922 0.3865 0.029 Uiso 1 1 calc R U . . .
H19B H 0.5487 0.6490 0.3754 0.029 Uiso 1 1 calc R U . . .
C22 C 0.48578(19) 0.62140(16) 0.2004(3) 0.0245(8) Uani 1 1 d . . . . .
H22A H 0.4557 0.6309 0.1333 0.029 Uiso 1 1 calc R U . . .
H22B H 0.5313 0.6419 0.2101 0.029 Uiso 1 1 calc R U . . .
C34 C 0.98644(19) 0.16101(16) 0.9157(3) 0.0247(8) Uani 1 1 d . . . . .
H34A H 0.9438 0.1382 0.9151 0.030 Uiso 1 1 calc R U . . .
H34B H 0.9739 0.1882 0.8578 0.030 Uiso 1 1 calc R U . . .
C29 C 0.50627(18) 0.75494(16) 0.2662(3) 0.0251(8) Uani 1 1 d . . . . .
H29A H 0.5401 0.7468 0.3314 0.030 Uiso 1 1 calc R U . . .
H29B H 0.5286 0.7440 0.2161 0.030 Uiso 1 1 calc R U . . .
C25 C 0.38199(18) 0.61934(16) 0.2624(3) 0.0278(8) Uani 1 1 d . . . . .
H25A H 0.3599 0.6422 0.3044 0.033 Uiso 1 1 calc R U . . .
H25B H 0.3901 0.5770 0.2879 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9779(2) 0.11552(16) 1.1099(3) 0.0267(8) Uani 1 1 d . . . . .
H32A H 0.9728 0.0823 1.0615 0.032 Uiso 1 1 calc R U . . .
H32B H 0.9319 0.1356 1.0976 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4851(2) 0.66852(17) 0.4581(3) 0.0300(9) Uani 1 1 d . . . . .
H20A H 0.4384 0.6561 0.4608 0.036 Uiso 1 1 calc R U . . .
H20B H 0.4852 0.7134 0.4493 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0405(2) 0.11549(17) 0.9054(3) 0.0287(8) Uani 1 1 d . . . . .
H35A H 1.0477 0.0834 0.9562 0.034 Uiso 1 1 calc R U . . .
H35B H 1.0856 0.1366 0.9145 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4865(2) 0.82210(17) 0.2573(3) 0.0323(9) Uani 1 1 d . . . . .
H30A H 0.4524 0.8297 0.1931 0.048 Uiso 1 1 calc R U . . .
H30B H 0.5284 0.8469 0.2645 0.048 Uiso 1 1 calc R U . . .
H30C H 0.4660 0.8331 0.3086 0.048 Uiso 1 1 calc R U . . .
C38 C 1.0612(2) 0.28502(19) 0.9261(3) 0.0380(10) Uani 1 1 d . . . . .
H38A H 1.0179 0.3090 0.9178 0.046 Uiso 1 1 calc R U . . .
H38B H 1.0565 0.2628 0.8645 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0021(2) 0.08902(18) 1.2134(3) 0.0375(10) Uani 1 1 d . . . . .
H33A H 0.9687 0.0578 1.2197 0.056 Uiso 1 1 calc R U . . .
H33B H 1.0046 0.1218 1.2608 0.056 Uiso 1 1 calc R U . . .
H33C H 1.0484 0.0705 1.2260 0.056 Uiso 1 1 calc R U . . .
O13 O 0.3659(2) 0.46517(17) 0.2250(4) 0.0910(15) Uani 1 1 d . . . . .
C41 C 0.9563(2) 0.28563(19) 1.0865(3) 0.0382(10) Uani 1 1 d . . . . .
H41A H 0.9995 0.3095 1.0942 0.046 Uiso 1 1 calc R U . . .
H41B H 0.9611 0.2640 1.1487 0.046 Uiso 1 1 calc R U . . .
C39 C 1.1244(2) 0.32801(18) 0.9497(4) 0.0407(11) Uani 1 1 d . . . . .
H39A H 1.1210 0.3541 0.8931 0.061 Uiso 1 1 calc R U . . .
H39B H 1.1674 0.3038 0.9653 0.061 Uiso 1 1 calc R U . . .
H39C H 1.1251 0.3536 1.0059 0.061 Uiso 1 1 calc R U . . .
C42 C 0.8932(2) 0.32870(18) 1.0626(4) 0.0415(11) Uani 1 1 d . . . . .
H42A H 0.8924 0.3541 1.0061 0.062 Uiso 1 1 calc R U . . .
H42B H 0.8967 0.3551 1.1190 0.062 Uiso 1 1 calc R U . . .
H42C H 0.8501 0.3045 1.0473 0.062 Uiso 1 1 calc R U . . .
C36 C 1.0154(2) 0.08625(19) 0.8040(3) 0.0410(11) Uani 1 1 d . . . . .
H36A H 1.0114 0.1178 0.7542 0.061 Uiso 1 1 calc R U . . .
H36B H 0.9697 0.0671 0.7942 0.061 Uiso 1 1 calc R U . . .
H36C H 1.0491 0.0551 0.7987 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4978(2) 0.55311(17) 0.2084(3) 0.0324(9) Uani 1 1 d . . . . .
H23A H 0.4532 0.5319 0.2022 0.039 Uiso 1 1 calc R U . . .
H23B H 0.5312 0.5430 0.2731 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5412(2) 0.65028(18) 0.5522(3) 0.0364(10) Uani 1 1 d . . . . .
H21A H 0.5359 0.6069 0.5656 0.055 Uiso 1 1 calc R U . . .
H21B H 0.5362 0.6751 0.6064 0.055 Uiso 1 1 calc R U . . .
H21C H 0.5875 0.6571 0.5451 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3309(2) 0.61700(19) 0.1596(3) 0.0407(11) Uani 1 1 d . . . . .
H26A H 0.3490 0.5893 0.1186 0.049 Uiso 1 1 calc R U . . .
H26B H 0.3255 0.6583 0.1301 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2600(2) 0.59391(19) 0.1631(3) 0.0439(11) Uani 1 1 d . . . . .
H27A H 0.2287 0.5881 0.0964 0.066 Uiso 1 1 calc R U . . .
H27B H 0.2397 0.6239 0.1970 0.066 Uiso 1 1 calc R U . . .
H27C H 0.2662 0.5548 0.1982 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3247(2) 0.4265(2) 0.2296(4) 0.0489(12) Uani 1 1 d . . . . .
C45 C 0.2856(3) 0.4323(2) 0.3021(4) 0.0584(14) Uani 1 1 d . . . . .
H45A H 0.2974 0.3977 0.3477 0.088 Uiso 1 1 calc R U . . .
H45B H 0.2352 0.4321 0.2678 0.088 Uiso 1 1 calc R U . . .
H45C H 0.2985 0.4706 0.3384 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7518(3) 0.0577(2) 0.6254(4) 0.0644(15) Uani 1 1 d . . . . .
H48A H 0.7649 0.0631 0.6964 0.097 Uiso 1 1 calc R U . . .
H48B H 0.7007 0.0583 0.5976 0.097 Uiso 1 1 calc R U . . .
H48C H 0.7717 0.0911 0.5970 0.097 Uiso 1 1 calc R U . . .
C46 C 0.7790(3) -0.0016(2) 0.6029(4) 0.0671(17) Uani 1 1 d . . . . .
O14 O 0.8328(3) -0.0038(2) 0.5813(5) 0.135(3) Uani 1 1 d . . . . .
C24 C 0.5268(4) 0.5316(2) 0.1284(4) 0.0708(17) Uani 1 1 d . . . . .
H24A H 0.4925 0.5397 0.0644 0.106 Uiso 1 1 calc R U . . .
H24B H 0.5363 0.4876 0.1355 0.106 Uiso 1 1 calc R U . . .
H24C H 0.5702 0.5537 0.1335 0.106 Uiso 1 1 calc R U . . .
C47 C 0.7416(3) -0.0586(3) 0.6160(5) 0.0754(17) Uani 1 1 d . . . . .
H47A H 0.7492 -0.0655 0.6858 0.113 Uiso 1 1 calc R U . . .
H47B H 0.7598 -0.0935 0.5887 0.113 Uiso 1 1 calc R U . . .
H47C H 0.6915 -0.0540 0.5822 0.113 Uiso 1 1 calc R U . . .
C44 C 0.3132(3) 0.3713(3) 0.1663(4) 0.0729(17) Uani 1 1 d . . . . .
H44A H 0.3398 0.3753 0.1199 0.109 Uiso 1 1 calc R U . . .
H44B H 0.2634 0.3674 0.1303 0.109 Uiso 1 1 calc R U . . .
H44C H 0.3290 0.3349 0.2069 0.109 Uiso 1 1 calc R U . . .
O15 O 1.0604(13) 0.5027(8) 1.0691(14) 0.228(11) Uani 0.5 1 d . . P G -3
O16 O 1.0158(8) 0.4328(13) 1.0208(14) 0.257(11) Uani 0.5 1 d . . P G 3
F4 F 0.6046(9) 0.4977(10) 0.4494(17) 0.0205(3) Uani 0.14 1 d D . P D -2
F1 F 0.5935(12) 0.8052(15) 0.554(2) 0.0209(2) Uani 0.085 1 d D . P A -2
F5 F 0.8683(12) 0.3058(14) 0.749(2) 0.0245(3) Uani 0.12 1 d D . P F -2
F3 F 0.8629(9) 0.5041(12) 0.372(2) 0.0190(2) Uani 0.14 1 d D . P C -2
F6 F 0.6189(11) 0.1835(13) 0.563(2) 0.0173(2) Uani 0.12 1 d D . P B -2
F2 F 0.8490(14) 0.6979(18) 0.739(3) 0.0263(3) Uani 0.085 1 d D . P E -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
O2 Fe1 O1 80.05(9) . . ?
O2 Fe1 O5 161.67(9) . . ?
O2 Fe1 O8 92.35(9) . . ?
O2 Fe1 O3 98.70(9) . 4_575 ?
O4 Fe1 O2 103.31(9) 4_575 . ?
O4 Fe1 O1 96.69(9) 4_575 . ?
O4 Fe1 O5 89.33(9) 4_575 . ?
O4 Fe1 O8 162.62(9) 4_575 . ?
O4 Fe1 O3 80.26(9) 4_575 4_575 ?
O1 Fe1 O5 85.39(8) . . ?
O1 Fe1 O8 93.36(9) . . ?
O1 Fe1 O3 176.38(9) . 4_575 ?
O8 Fe1 O5 77.35(8) . . ?
O3 Fe1 O5 96.47(9) 4_575 . ?
O3 Fe1 O8 90.08(8) 4_575 . ?
O12 Fe2 O9 80.82(9) . . ?
O12 Fe2 O7 90.49(9) . . ?
O12 Fe2 O6 161.82(9) . . ?
O12 Fe2 O11 100.76(9) . 4_565 ?
O10 Fe2 O12 101.16(9) 4_565 . ?
O10 Fe2 O9 96.68(9) 4_565 . ?
O10 Fe2 O7 165.64(9) 4_565 . ?
O10 Fe2 O6 92.36(9) 4_565 . ?
O10 Fe2 O11 80.66(8) 4_565 4_565 ?
O9 Fe2 O7 93.41(9) . . ?
O9 Fe2 O6 85.62(8) . . ?
O7 Fe2 O6 78.22(8) . . ?
O11 Fe2 O9 177.11(9) 4_565 . ?
O11 Fe2 O7 89.01(8) 4_565 . ?
O11 Fe2 O6 93.33(9) 4_565 . ?
C18 O12 Fe2 113.71(19) . . ?
C2 O2 Fe1 114.88(19) . . ?
C5 O4 Fe1 114.77(19) . 4_576 ?
C15 O10 Fe2 114.18(19) . 4_566 ?
C1 O1 Fe1 114.37(19) . . ?
C7 O5 Fe1 116.14(19) . . ?
C13 O9 Fe2 113.69(19) . . ?
C10 O7 Fe2 115.61(19) . . ?
C9 O6 Fe2 115.4(2) . . ?
C12 O8 Fe1 116.8(2) . . ?
C4 O3 Fe1 114.41(19) . 4_576 ?
C16 O11 Fe2 114.64(19) . 4_566 ?
C19 N1 C28 111.1(3) . . ?
C19 N1 C22 107.7(3) . . ?
C22 N1 C28 108.9(2) . . ?
C25 N1 C28 108.1(2) . . ?
C25 N1 C19 109.1(3) . . ?
C25 N1 C22 111.9(3) . . ?
C40 N2 C37 111.1(3) . . ?
C40 N2 C31 110.9(3) . . ?
C40 N2 C34 106.4(2) . . ?
C37 N2 C31 106.2(2) . . ?
C34 N2 C37 111.0(3) . . ?
C34 N2 C31 111.4(3) . . ?
O9 C13 C18 115.4(3) . . ?
O9 C13 C14 124.8(3) . . ?
C14 C13 C18 119.7(3) . . ?
O10 C15 C16 115.6(3) . . ?
O10 C15 C14 124.9(3) . . ?
C14 C15 C16 119.5(3) . . ?
O11 C16 C15 114.8(3) . . ?
O11 C16 C17 125.3(3) . . ?
C17 C16 C15 119.9(3) . . ?
O4 C5 C4 115.5(3) . . ?
O4 C5 C6 124.8(3) . . ?
C6 C5 C4 119.7(3) . . ?
O12 C18 C13 115.6(3) . . ?
O12 C18 C17 124.7(3) . . ?
C17 C18 C13 119.7(3) . . ?
O2 C2 C1 114.9(3) . . ?
O2 C2 C3 125.3(3) . . ?
C3 C2 C1 119.8(3) . . ?
O1 C1 C2 115.5(3) . . ?
O1 C1 C6 125.1(3) . . ?
C6 C1 C2 119.4(3) . . ?
O6 C9 C10 115.2(3) . . ?
O6 C9 C8 125.7(3) . . ?
C8 C9 C10 119.0(3) . . ?
O3 C4 C5 114.8(3) . . ?
O3 C4 C3 126.0(3) . . ?
C3 C4 C5 119.2(3) . . ?
C16 C17 Cl6 120.1(2) . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 Cl6 119.6(2) . . ?
F6 C17 Cl6 0.6(14) . . ?
F6 C17 C16 120.2(13) . . ?
F6 C17 C18 119.4(13) . . ?
C2 C3 Cl1 119.3(2) . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 Cl1 119.9(2) . . ?
F1 C3 Cl1 8.1(15) . . ?
F1 C3 C2 119.9(16) . . ?
F1 C3 C4 118.5(16) . . ?
C13 C14 Cl5 119.1(2) . . ?
C15 C14 Cl5 120.1(2) . . ?
C15 C14 C13 120.8(3) . . ?
F5 C14 Cl5 4.8(14) . . ?
F5 C14 C13 119.5(13) . . ?
F5 C14 C15 119.5(13) . . ?
O7 C10 C9 115.3(3) . . ?
O7 C10 C11 124.9(3) . . ?
C11 C10 C9 119.7(3) . . ?
O8 C12 C7 114.3(3) . . ?
O8 C12 C11 126.2(3) . . ?
C11 C12 C7 119.6(3) . . ?
O5 C7 C12 115.5(3) . . ?
O5 C7 C8 125.4(3) . . ?
C8 C7 C12 119.1(3) . . ?
N2 C40 H40A 108.2 . . ?
N2 C40 H40B 108.2 . . ?
H40A C40 H40B 107.3 . . ?
C41 C40 N2 116.4(3) . . ?
C41 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
C5 C6 Cl2 120.2(2) . . ?
C5 C6 C1 121.0(3) . . ?
C1 C6 Cl2 118.8(2) . . ?
F2 C6 Cl2 5.6(18) . . ?
F2 C6 C5 117.5(17) . . ?
F2 C6 C1 121.4(17) . . ?
N1 C28 H28A 108.2 . . ?
N1 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 N1 116.2(3) . . ?
C29 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
N2 C37 H37A 108.2 . . ?
N2 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 N2 116.5(3) . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C9 C8 Cl3 118.4(2) . . ?
C9 C8 C7 121.5(3) . . ?
C7 C8 Cl3 120.1(2) . . ?
F3 C8 Cl3 2.2(12) . . ?
F3 C8 C9 119.8(11) . . ?
F3 C8 C7 118.5(11) . . ?
C10 C11 Cl4 118.2(2) . . ?
C12 C11 Cl4 121.0(2) . . ?
C12 C11 C10 120.7(3) . . ?
F4 C11 Cl4 8.4(9) . . ?
F4 C11 C10 123.2(9) . . ?
F4 C11 C12 115.4(9) . . ?
N2 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N2 115.4(3) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N1 C19 H19A 107.9 . . ?
N1 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 N1 117.7(3) . . ?
C20 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
N1 C22 H22A 108.5 . . ?
N1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 N1 115.2(3) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N2 C34 H34A 108.4 . . ?
N2 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 N2 115.5(3) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 C28 109.2(3) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
N1 C25 H25A 108.3 . . ?
N1 C25 H25B 108.3 . . ?
N1 C25 C26 115.8(3) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C31 C32 C33 109.2(3) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C19 C20 C21 108.0(3) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C34 C35 C36 109.5(3) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
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 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C37 C38 C39 108.9(3) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
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 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
C40 C41 C42 109.1(3) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
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 . . ?
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 . . ?
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 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C22 C23 C24 109.8(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
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 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 109.7(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 . . ?
O13 C43 C45 120.2(5) . . ?
O13 C43 C44 121.0(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 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C48 C46 C47 117.8(5) . . ?
O14 C46 C48 120.6(6) . . ?
O14 C46 C47 121.4(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 . . ?
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 O2 1.997(2) . ?
Fe1 O4 1.989(2) 4_575 ?
Fe1 O1 2.012(2) . ?
Fe1 O5 2.085(2) . ?
Fe1 O8 2.078(2) . ?
Fe1 O3 2.015(2) 4_575 ?
Fe2 O12 1.991(2) . ?
Fe2 O10 1.990(2) 4_565 ?
Fe2 O9 2.003(2) . ?
Fe2 O7 2.068(2) . ?
Fe2 O6 2.077(2) . ?
Fe2 O11 1.999(2) 4_565 ?
Cl1 C3 1.733(3) . ?
Cl6 C17 1.732(3) . ?
Cl3 C8 1.732(3) . ?
Cl4 C11 1.748(3) . ?
Cl2 C6 1.733(3) . ?
Cl5 C14 1.733(3) . ?
O12 C18 1.298(4) . ?
O2 C2 1.299(4) . ?
O4 Fe1 1.989(2) 4_576 ?
O4 C5 1.295(4) . ?
O10 Fe2 1.989(2) 4_566 ?
O10 C15 1.296(4) . ?
O1 C1 1.289(4) . ?
O5 C7 1.255(4) . ?
O9 C13 1.289(4) . ?
O7 C10 1.258(4) . ?
O6 C9 1.257(4) . ?
O8 C12 1.263(4) . ?
O3 Fe1 2.015(2) 4_576 ?
O3 C4 1.292(4) . ?
O11 Fe2 1.999(2) 4_566 ?
O11 C16 1.289(4) . ?
N1 C28 1.523(4) . ?
N1 C19 1.514(4) . ?
N1 C22 1.518(4) . ?
N1 C25 1.514(4) . ?
N2 C40 1.520(4) . ?
N2 C37 1.522(4) . ?
N2 C31 1.522(4) . ?
N2 C34 1.521(4) . ?
C13 C18 1.474(4) . ?
C13 C14 1.393(4) . ?
C15 C16 1.481(4) . ?
C15 C14 1.388(4) . ?
C16 C17 1.388(4) . ?
C5 C4 1.481(4) . ?
C5 C6 1.389(4) . ?
C18 C17 1.398(4) . ?
C2 C1 1.476(4) . ?
C2 C3 1.391(4) . ?
C1 C6 1.392(5) . ?
C9 C10 1.541(4) . ?
C9 C8 1.383(4) . ?
C4 C3 1.394(4) . ?
C17 F6 1.361(15) . ?
C3 F1 1.343(17) . ?
C14 F5 1.368(16) . ?
C10 C11 1.387(4) . ?
C12 C7 1.543(4) . ?
C12 C11 1.386(4) . ?
C7 C8 1.385(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.508(5) . ?
C6 F2 1.343(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.507(5) . ?
C8 F3 1.369(10) . ?
C11 F4 1.377(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.532(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O13 C43 1.200(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C43 C45 1.493(7) . ?
C43 C44 1.486(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C46 1.482(7) . ?
C46 O14 1.217(7) . ?
C46 C47 1.496(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 1.80(2) . ?
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 O2 C2 C1 2.2(3) . . . . ?
Fe1 O2 C2 C3 -177.5(2) . . . . ?
Fe1 O4 C5 C4 -3.7(3) 4_576 . . . ?
Fe1 O4 C5 C6 177.5(2) 4_576 . . . ?
Fe1 O1 C1 C2 -5.2(3) . . . . ?
Fe1 O1 C1 C6 174.7(3) . . . . ?
Fe1 O5 C7 C12 1.1(3) . . . . ?
Fe1 O5 C7 C8 -179.9(3) . . . . ?
Fe1 O8 C12 C7 -0.3(3) . . . . ?
Fe1 O8 C12 C11 178.8(3) . . . . ?
Fe1 O3 C4 C5 3.2(3) 4_576 . . . ?
Fe1 O3 C4 C3 -178.0(2) 4_576 . . . ?
Fe2 O12 C18 C13 -4.8(3) . . . . ?
Fe2 O12 C18 C17 176.4(2) . . . . ?
Fe2 O10 C15 C16 2.5(3) 4_566 . . . ?
Fe2 O10 C15 C14 -178.2(3) 4_566 . . . ?
Fe2 O9 C13 C18 7.4(3) . . . . ?
Fe2 O9 C13 C14 -174.2(3) . . . . ?
Fe2 O7 C10 C9 -4.1(3) . . . . ?
Fe2 O7 C10 C11 177.4(3) . . . . ?
Fe2 O6 C9 C10 1.8(3) . . . . ?
Fe2 O6 C9 C8 -176.7(3) . . . . ?
Fe2 O11 C16 C15 -2.5(3) 4_566 . . . ?
Fe2 O11 C16 C17 177.9(2) 4_566 . . . ?
O12 C18 C17 Cl6 0.5(4) . . . . ?
O12 C18 C17 C16 -178.8(3) . . . . ?
O12 C18 C17 F6 -0.2(16) . . . . ?
O2 C2 C1 O1 2.0(4) . . . . ?
O2 C2 C1 C6 -177.9(3) . . . . ?
O2 C2 C3 Cl1 -1.8(4) . . . . ?
O2 C2 C3 C4 177.6(3) . . . . ?
O2 C2 C3 F1 7.5(18) . . . . ?
O4 C5 C4 O3 0.3(4) . . . . ?
O4 C5 C4 C3 -178.6(3) . . . . ?
O4 C5 C6 Cl2 -0.2(4) . . . . ?
O4 C5 C6 C1 178.3(3) . . . . ?
O4 C5 C6 F2 -6(2) . . . . ?
O10 C15 C16 O11 0.0(4) . . . . ?
O10 C15 C16 C17 179.6(3) . . . . ?
O10 C15 C14 Cl5 0.8(5) . . . . ?
O10 C15 C14 C13 -178.5(3) . . . . ?
O10 C15 C14 F5 6.3(17) . . . . ?
O1 C1 C6 Cl2 -2.0(5) . . . . ?
O1 C1 C6 C5 179.5(3) . . . . ?
O1 C1 C6 F2 4(2) . . . . ?
O5 C7 C8 Cl3 1.9(5) . . . . ?
O5 C7 C8 C9 -176.0(3) . . . . ?
O5 C7 C8 F3 0.0(15) . . . . ?
O9 C13 C18 O12 -1.8(4) . . . . ?
O9 C13 C18 C17 177.1(3) . . . . ?
O9 C13 C14 Cl5 2.1(5) . . . . ?
O9 C13 C14 C15 -178.5(3) . . . . ?
O9 C13 C14 F5 -3.3(17) . . . . ?
O7 C10 C11 Cl4 2.1(5) . . . . ?
O7 C10 C11 C12 -176.0(3) . . . . ?
O7 C10 C11 F4 -5.9(13) . . . . ?
O6 C9 C10 O7 1.5(4) . . . . ?
O6 C9 C10 C11 -179.9(3) . . . . ?
O6 C9 C8 Cl3 -2.5(5) . . . . ?
O6 C9 C8 C7 175.5(3) . . . . ?
O6 C9 C8 F3 -0.5(15) . . . . ?
O8 C12 C7 O5 -0.5(4) . . . . ?
O8 C12 C7 C8 -179.6(3) . . . . ?
O8 C12 C11 Cl4 -2.6(5) . . . . ?
O8 C12 C11 C10 175.5(3) . . . . ?
O8 C12 C11 F4 4.6(12) . . . . ?
O3 C4 C3 Cl1 1.7(4) . . . . ?
O3 C4 C3 C2 -177.7(3) . . . . ?
O3 C4 C3 F1 -7.4(18) . . . . ?
O11 C16 C17 Cl6 -1.5(4) . . . . ?
O11 C16 C17 C18 177.7(3) . . . . ?
O11 C16 C17 F6 -0.9(16) . . . . ?
N1 C28 C29 C30 -172.2(3) . . . . ?
N1 C19 C20 C21 -179.8(3) . . . . ?
N1 C22 C23 C24 176.1(4) . . . . ?
N1 C25 C26 C27 -173.1(3) . . . . ?
N2 C40 C41 C42 169.6(3) . . . . ?
N2 C37 C38 C39 169.9(3) . . . . ?
N2 C31 C32 C33 -169.2(3) . . . . ?
N2 C34 C35 C36 -171.4(3) . . . . ?
C13 C18 C17 Cl6 -178.3(2) . . . . ?
C13 C18 C17 C16 2.4(4) . . . . ?
C13 C18 C17 F6 -178.9(15) . . . . ?
C15 C16 C17 Cl6 178.9(2) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C15 C16 C17 F6 179.5(16) . . . . ?
C16 C15 C14 Cl5 -179.9(2) . . . . ?
C16 C15 C14 C13 0.7(5) . . . . ?
C16 C15 C14 F5 -174.5(16) . . . . ?
C5 C4 C3 Cl1 -179.5(2) . . . . ?
C5 C4 C3 C2 1.1(4) . . . . ?
C5 C4 C3 F1 171.3(18) . . . . ?
C18 C13 C14 Cl5 -179.5(2) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C18 C13 C14 F5 175.1(16) . . . . ?
C2 C1 C6 Cl2 177.9(2) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C1 C6 F2 -176(2) . . . . ?
C1 C2 C3 Cl1 178.5(2) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 F1 -172.2(18) . . . . ?
C9 C10 C11 Cl4 -176.4(2) . . . . ?
C9 C10 C11 C12 5.5(5) . . . . ?
C9 C10 C11 F4 175.7(12) . . . . ?
C4 C5 C6 Cl2 -178.9(2) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 F2 175(2) . . . . ?
C3 C2 C1 O1 -178.3(3) . . . . ?
C3 C2 C1 C6 1.8(4) . . . . ?
C14 C13 C18 O12 179.7(3) . . . . ?
C14 C13 C18 C17 -1.5(4) . . . . ?
C14 C15 C16 O11 -179.4(3) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C10 C9 C8 Cl3 179.1(2) . . . . ?
C10 C9 C8 C7 -3.0(5) . . . . ?
C10 C9 C8 F3 -179.0(14) . . . . ?
C12 C7 C8 Cl3 -179.1(2) . . . . ?
C12 C7 C8 C9 3.0(5) . . . . ?
C12 C7 C8 F3 179.0(14) . . . . ?
C7 C12 C11 Cl4 176.5(2) . . . . ?
C7 C12 C11 C10 -5.5(5) . . . . ?
C7 C12 C11 F4 -176.4(12) . . . . ?
C40 N2 C37 C38 -56.9(4) . . . . ?
C40 N2 C31 C32 62.8(4) . . . . ?
C40 N2 C34 C35 -177.1(3) . . . . ?
C6 C5 C4 O3 179.1(3) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C28 N1 C19 C20 50.8(4) . . . . ?
C28 N1 C22 C23 -177.7(3) . . . . ?
C28 N1 C25 C26 69.3(4) . . . . ?
C37 N2 C40 C41 -56.5(4) . . . . ?
C37 N2 C31 C32 -176.4(3) . . . . ?
C37 N2 C34 C35 61.9(4) . . . . ?
C8 C9 C10 O7 -179.9(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C11 C12 C7 O5 -179.7(3) . . . . ?
C11 C12 C7 C8 1.2(4) . . . . ?
C31 N2 C40 C41 61.4(4) . . . . ?
C31 N2 C37 C38 -177.6(3) . . . . ?
C31 N2 C34 C35 -56.2(4) . . . . ?
C19 N1 C28 C29 55.8(4) . . . . ?
C19 N1 C22 C23 61.8(4) . . . . ?
C19 N1 C25 C26 -169.8(3) . . . . ?
C22 N1 C28 C29 -62.6(4) . . . . ?
C22 N1 C19 C20 170.0(3) . . . . ?
C22 N1 C25 C26 -50.7(4) . . . . ?
C34 N2 C40 C41 -177.4(3) . . . . ?
C34 N2 C37 C38 61.2(4) . . . . ?
C34 N2 C31 C32 -55.5(4) . . . . ?
C25 N1 C28 C29 175.5(3) . . . . ?
C25 N1 C19 C20 -68.3(4) . . . . ?
C25 N1 C22 C23 -58.1(4) . . . . ?
