#------------------------------------------------------------------------------
#$Date: 2023-11-05 02:10:38 +0200 (Sun, 05 Nov 2023) $
#$Revision: 287266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714383.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_7714383
loop_
_publ_author_name
'Finke, Sebastian'
'Stammler, Anja'
'Oldengott, Jan'
'Walleck, Stephan'
'Glaser, Thorsten'
_publ_section_title
;
 Direct and Remote Control on Electronic Structures and Redox Potentials
 in μ-Oxo Diferric Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02734A
_journal_year                    2023
_chemical_formula_moiety         'C48 H72 Fe2 N8 O9, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C50 H75 Cl2 Fe2 N9 O17'
_chemical_formula_weight         1256.79
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-02-25
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5346(8)
_cell_length_b                   13.2801(6)
_cell_length_c                   22.9179(11)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.055
_cell_measurement_theta_min      2.188
_cell_volume                     5784.5(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            171985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.071
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0544 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.9351.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         16942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+3.1743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12831
_reflns_number_total             16942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02734a2.cif
_cod_data_source_block           g2796
_cod_database_code               7714383
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54B) = Uanis(C54)
3. Others
 Sof(O54B)=Sof(C53B)=Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(N1SB)=
 Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=Sof(C2SB)=1-FVAR(1)
 Sof(O54)=Sof(C53)=Sof(C54)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(N1S)=Sof(H1SA)=
 Sof(H1SB)=Sof(H1SC)=Sof(C2S)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C54(H54D,H54E,H54F), C54B(H54A,H54B,H54C), C1S(H1SA,H1SB,H1SC),
 C1S(H1SD,H1SE,H1SF)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.74244(2) 0.63889(2) 0.51428(2) 0.01682(6) Uani 1 1 d . . . . .
Fe2 Fe 0.81153(2) 0.81731(2) 0.62992(2) 0.01675(5) Uani 1 1 d . . . . .
O3 O 0.77477(6) 0.73081(9) 0.57047(5) 0.0195(2) Uani 1 1 d . . . . .
O5 O 0.51021(7) 0.53490(10) 0.65636(6) 0.0284(3) Uani 1 1 d . . . . .
O6 O 0.68435(8) 0.28868(10) 0.32414(7) 0.0366(3) Uani 1 1 d . . . . .
O7 O 0.50236(7) 0.82963(10) 0.66444(7) 0.0319(3) Uani 1 1 d . . . . .
O8 O 0.90863(7) 1.18218(11) 0.81024(6) 0.0329(3) Uani 1 1 d . . . . .
O51 O 0.67269(7) 0.72136(9) 0.45706(6) 0.0271(3) Uani 1 1 d . . . . .
O52 O 0.74620(8) 0.80290(12) 0.41362(8) 0.0433(4) Uani 1 1 d . . . . .
O53 O 0.87056(7) 0.72484(10) 0.68485(6) 0.0299(3) Uani 1 1 d . . . . .
O54 O 0.83655(12) 0.7044(2) 0.77210(11) 0.0439(7) Uani 0.652(3) 1 d . . P A 1
O54B O 0.8238(2) 0.6308(4) 0.7408(2) 0.0382(12) Uani 0.348(3) 1 d . . P A 2
N1 N 0.85945(7) 0.62143(10) 0.50406(7) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.77414(7) 0.49890(10) 0.56577(6) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.65445(7) 0.59412(10) 0.55407(6) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.72201(7) 0.52174(10) 0.44622(7) 0.0202(3) Uani 1 1 d . . . . .
N41 N 0.89492(7) 0.86566(10) 0.58208(6) 0.0193(3) Uani 1 1 d . . . . .
N42 N 0.76086(7) 0.95381(10) 0.58358(6) 0.0171(3) Uani 1 1 d . . . . .
N43 N 0.70919(7) 0.82752(10) 0.65150(6) 0.0178(3) Uani 1 1 d . . . . .
N44 N 0.84825(7) 0.94163(11) 0.69501(6) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.90806(8) 0.69034(12) 0.54536(8) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.957179 0.673986 0.544223 0.025 Uiso 1 1 calc R U . . .
H1B H 0.902922 0.679273 0.586857 0.025 Uiso 1 1 calc R U . . .
C2 C 0.87892(9) 0.51686(12) 0.52410(8) 0.0217(3) Uani 1 1 d . . . . .
H2A H 0.930741 0.509556 0.533253 0.026 Uiso 1 1 calc R U . . .
H2B H 0.858565 0.469288 0.491431 0.026 Uiso 1 1 calc R U . . .
C3 C 0.85219(8) 0.49136(12) 0.57938(8) 0.0210(3) Uani 1 1 d . . . . .
H3A H 0.866818 0.422153 0.592777 0.025 Uiso 1 1 calc R U . . .
H3B H 0.872896 0.538370 0.612254 0.025 Uiso 1 1 calc R U . . .
C4 C 0.87171(10) 0.63459(14) 0.44292(8) 0.0263(4) Uani 1 1 d . . . . .
H4A H 0.855502 0.701490 0.427688 0.040 Uiso 1 1 calc R U . . .
H4B H 0.845641 0.582952 0.416198 0.040 Uiso 1 1 calc R U . . .
H4C H 0.922081 0.627997 0.444527 0.040 Uiso 1 1 calc R U . . .
C5 C 0.74937(8) 0.50939(13) 0.62177(8) 0.0205(3) Uani 1 1 d . . . . .
H5A H 0.778802 0.559101 0.648560 0.025 Uiso 1 1 calc R U . . .
H5B H 0.753086 0.443957 0.642966 0.025 Uiso 1 1 calc R U . . .
C6 C 0.67380(8) 0.54398(12) 0.60603(8) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.62857(9) 0.52471(12) 0.64356(8) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.55862(9) 0.55374(12) 0.62225(8) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.53659(8) 0.60439(12) 0.56798(8) 0.0224(3) Uani 1 1 d . . . . .
C10 C 0.58707(8) 0.62505(12) 0.53598(8) 0.0210(3) Uani 1 1 d . . . . .
H10 H 0.573694 0.662537 0.499830 0.025 Uiso 1 1 calc R U . . .
C11 C 0.65488(10) 0.47748(14) 0.70411(8) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.697956 0.511723 0.725186 0.040 Uiso 1 1 calc R U . . .
H11B H 0.664930 0.406083 0.699221 0.040 Uiso 1 1 calc R U . . .
H11C H 0.618919 0.483814 0.727460 0.040 Uiso 1 1 calc R U . . .
C12 C 0.48016(11) 0.43615(15) 0.64620(11) 0.0362(5) Uani 1 1 d . . . . .
H12A H 0.448147 0.425002 0.672787 0.054 Uiso 1 1 calc R U . . .
H12B H 0.517770 0.385696 0.654506 0.054 Uiso 1 1 calc R U . . .
H12C H 0.454014 0.430254 0.604350 0.054 Uiso 1 1 calc R U . . .
C13 C 0.46133(9) 0.63728(15) 0.54546(10) 0.0321(4) Uani 1 1 d . . . . .
H13A H 0.456481 0.673588 0.507500 0.048 Uiso 1 1 calc R U . . .
H13B H 0.447899 0.681664 0.575117 0.048 Uiso 1 1 calc R U . . .
H13C H 0.430628 0.577994 0.539124 0.048 Uiso 1 1 calc R U . . .
C14 C 0.71276(10) 0.23748(13) 0.44652(9) 0.0273(4) Uani 1 1 d . . . . .
H14A H 0.686694 0.232519 0.478168 0.041 Uiso 1 1 calc R U . . .
H14B H 0.761673 0.216856 0.462482 0.041 Uiso 1 1 calc R U . . .
H14C H 0.691040 0.193336 0.413088 0.041 Uiso 1 1 calc R U . . .
C15 C 0.61781(12) 0.28639(17) 0.28213(10) 0.0386(5) Uani 1 1 d . . . . .
H15A H 0.580769 0.306507 0.302204 0.058 Uiso 1 1 calc R U . . .
H15B H 0.608454 0.218021 0.266185 0.058 Uiso 1 1 calc R U . . .
H15C H 0.618530 0.333074 0.249156 0.058 Uiso 1 1 calc R U . . .
C16 C 0.68976(11) 0.49446(15) 0.27870(9) 0.0317(4) Uani 1 1 d . . . . .
H16A H 0.639817 0.499878 0.258697 0.048 Uiso 1 1 calc R U . . .
H16B H 0.711862 0.442299 0.258992 0.048 Uiso 1 1 calc R U . . .
H16C H 0.713025 0.559171 0.276211 0.048 Uiso 1 1 calc R U . . .
C17 C 0.53492(9) 0.91435(14) 0.55712(8) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.546298 0.893026 0.519530 0.038 Uiso 1 1 calc R U . . .
H17B H 0.535002 0.988055 0.559210 0.038 Uiso 1 1 calc R U . . .
H17C H 0.488267 0.888929 0.558642 0.038 Uiso 1 1 calc R U . . .
C18 C 0.47543(11) 0.92733(17) 0.67376(11) 0.0404(5) Uani 1 1 d . . . . .
H18A H 0.488295 0.943823 0.716585 0.061 Uiso 1 1 calc R U . . .
H18B H 0.424078 0.927245 0.659807 0.061 Uiso 1 1 calc R U . . .
H18C H 0.495526 0.977664 0.651259 0.061 Uiso 1 1 calc R U . . .
C19 C 0.60126(10) 0.72726(14) 0.75483(9) 0.0287(4) Uani 1 1 d . . . . .
H19A H 0.643869 0.700687 0.781734 0.043 Uiso 1 1 calc R U . . .
H19B H 0.568652 0.671802 0.740371 0.043 Uiso 1 1 calc R U . . .
H19C H 0.578708 0.775852 0.776575 0.043 Uiso 1 1 calc R U . . .
C20 C 0.80540(11) 1.21862(14) 0.70005(9) 0.0298(4) Uani 1 1 d . . . . .
H20A H 0.754225 1.214858 0.694746 0.045 Uiso 1 1 calc R U . . .
H20B H 0.816556 1.239089 0.662222 0.045 Uiso 1 1 calc R U . . .
H20C H 0.824657 1.268094 0.731259 0.045 Uiso 1 1 calc R U . . .
C21 C 0.86543(12) 1.2006(2) 0.85215(10) 0.0434(6) Uani 1 1 d . . . . .
H21A H 0.886648 1.253947 0.880040 0.065 Uiso 1 1 calc R U . . .
H21B H 0.861860 1.138785 0.874650 0.065 Uiso 1 1 calc R U . . .
H21C H 0.818362 1.221480 0.830328 0.065 Uiso 1 1 calc R U . . .
C22 C 0.97276(11) 0.99358(19) 0.84452(10) 0.0409(5) Uani 1 1 d . . . . .
H22A H 1.013701 1.035661 0.843590 0.061 Uiso 1 1 calc R U . . .
H22B H 0.986944 0.922643 0.848055 0.061 Uiso 1 1 calc R U . . .
H22C H 0.953780 1.012580 0.878990 0.061 Uiso 1 1 calc R U . . .
C25 C 0.74109(8) 0.40917(12) 0.53158(8) 0.0201(3) Uani 1 1 d . . . . .
H25A H 0.697082 0.392631 0.543941 0.024 Uiso 1 1 calc R U . . .
H25B H 0.773293 0.350947 0.541744 0.024 Uiso 1 1 calc R U . . .
C26 C 0.72452(8) 0.42544(12) 0.46460(8) 0.0190(3) Uani 1 1 d . . . . .
C27 C 0.71101(8) 0.34471(12) 0.42470(8) 0.0211(3) Uani 1 1 d . . . . .
C28 C 0.69555(9) 0.36727(13) 0.36332(8) 0.0237(3) Uani 1 1 d . . . . .
C29 C 0.69676(9) 0.46689(13) 0.34341(8) 0.0242(3) Uani 1 1 d . . . . .
C30 C 0.70899(9) 0.54067(13) 0.38699(8) 0.0229(3) Uani 1 1 d . . . . .
H30 H 0.708173 0.608917 0.374418 0.028 Uiso 1 1 calc R U . . .
C41 C 0.89373(9) 0.80097(12) 0.52883(8) 0.0212(3) Uani 1 1 d . . . . .
H41A H 0.929612 0.825509 0.507994 0.025 Uiso 1 1 calc R U . . .
H41B H 0.847129 0.806907 0.500654 0.025 Uiso 1 1 calc R U . . .
C42 C 0.87587(9) 0.96954(12) 0.56004(8) 0.0214(3) Uani 1 1 d . . . . .
H42A H 0.900829 0.986755 0.528383 0.026 Uiso 1 1 calc R U . . .
H42B H 0.890569 1.018029 0.593400 0.026 Uiso 1 1 calc R U . . .
C43 C 0.79743(9) 0.97718(12) 0.53514(8) 0.0206(3) Uani 1 1 d . . . . .
H43A H 0.785033 1.046020 0.519693 0.025 Uiso 1 1 calc R U . . .
H43B H 0.782557 0.929105 0.501592 0.025 Uiso 1 1 calc R U . . .
C44 C 0.96748(9) 0.86686(14) 0.62032(9) 0.0252(4) Uani 1 1 d . . . . .
H44A H 0.980209 0.799049 0.635993 0.038 Uiso 1 1 calc R U . . .
H44B H 0.969750 0.913601 0.653801 0.038 Uiso 1 1 calc R U . . .
H44C H 1.000395 0.888705 0.596416 0.038 Uiso 1 1 calc R U . . .
C45 C 0.68688(8) 0.92332(12) 0.55976(7) 0.0179(3) Uani 1 1 d . . . . .
H45A H 0.683798 0.876022 0.525859 0.021 Uiso 1 1 calc R U . . .
H45B H 0.657838 0.983182 0.544939 0.021 Uiso 1 1 calc R U . . .
C46 C 0.66000(8) 0.87323(11) 0.60912(7) 0.0172(3) Uani 1 1 d . . . . .
C47 C 0.58882(9) 0.87305(12) 0.60918(8) 0.0194(3) Uani 1 1 d . . . . .
C48 C 0.57072(9) 0.82876(12) 0.65874(8) 0.0218(3) Uani 1 1 d . . . . .
C49 C 0.62045(9) 0.77838(12) 0.70254(8) 0.0212(3) Uani 1 1 d . . . . .
C50 C 0.68916(9) 0.77922(12) 0.69635(7) 0.0194(3) Uani 1 1 d . . . . .
H50 H 0.723784 0.744102 0.725076 0.023 Uiso 1 1 calc R U . . .
C51 C 0.68787(10) 0.79234(13) 0.42362(8) 0.0254(4) Uani 1 1 d . . . . .
C52 C 0.62886(11) 0.86481(15) 0.39849(9) 0.0321(4) Uani 1 1 d . . . . .
H52A H 0.619962 0.907497 0.430836 0.048 Uiso 1 1 calc R U . . .
H52B H 0.586166 0.826881 0.380496 0.048 Uiso 1 1 calc R U . . .
H52C H 0.642141 0.907095 0.367841 0.048 Uiso 1 1 calc R U . . .
C53 C 0.8799(3) 0.6963(3) 0.7414(2) 0.0251(8) Uani 0.652(3) 1 d . . P A 1
C53B C 0.8763(6) 0.6642(6) 0.7276(4) 0.0288(18) Uani 0.348(3) 1 d . . P A 2
C54 C 0.9514(15) 0.6531(17) 0.7663(11) 0.0404(13) Uani 0.652(3) 1 d . . P A 1
H54D H 0.953143 0.583791 0.751973 0.061 Uiso 0.652(3) 1 calc R U P A 1
H54E H 0.961255 0.653388 0.810178 0.061 Uiso 0.652(3) 1 calc R U P A 1
H54F H 0.986802 0.693817 0.752932 0.061 Uiso 0.652(3) 1 calc R U P A 1
C54B C 0.950(3) 0.644(3) 0.766(2) 0.0404(13) Uani 0.348(3) 1 d . . P A 2
H54A H 0.985391 0.663197 0.743928 0.061 Uiso 0.348(3) 1 calc R U P A 2
H54B H 0.955175 0.572708 0.776691 0.061 Uiso 0.348(3) 1 calc R U P A 2
H54C H 0.957434 0.684512 0.803121 0.061 Uiso 0.348(3) 1 calc R U P A 2
C65 C 0.76346(9) 1.04121(12) 0.62449(7) 0.0201(3) Uani 1 1 d . . . . .
H65A H 0.717180 1.048056 0.634788 0.024 Uiso 1 1 calc R U . . .
H65B H 0.771688 1.103161 0.603070 0.024 Uiso 1 1 calc R U . . .
C66 C 0.81961(8) 1.03295(12) 0.68152(7) 0.0193(3) Uani 1 1 d . . . . .
C67 C 0.83713(9) 1.11743(13) 0.71829(8) 0.0225(3) Uani 1 1 d . . . . .
C68 C 0.88641(9) 1.10282(15) 0.77241(8) 0.0258(4) Uani 1 1 d . . . . .
C69 C 0.91717(9) 1.00872(16) 0.78753(8) 0.0286(4) Uani 1 1 d . . . . .
C70 C 0.89676(9) 0.93162(15) 0.74728(8) 0.0274(4) Uani 1 1 d . . . . .
H70 H 0.918003 0.867512 0.756760 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.59462(2) 0.19617(3) 0.59702(2) 0.02597(9) Uani 1 1 d . . . . .
O11 O 0.52121(8) 0.22070(13) 0.58027(8) 0.0467(4) Uani 1 1 d . . . . .
O12 O 0.61625(7) 0.15707(10) 0.54554(6) 0.0326(3) Uani 1 1 d . . . . .
O13 O 0.63442(10) 0.28451(12) 0.61799(9) 0.0531(5) Uani 1 1 d . . . . .
O14 O 0.60624(8) 0.12064(11) 0.64309(7) 0.0390(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07174(2) 0.71816(3) 0.96400(2) 0.02406(9) Uani 1 1 d . . . . .
O21 O 1.01087(8) 0.66983(13) 0.92901(8) 0.0456(4) Uani 1 1 d . . . . .
O22 O 1.12677(7) 0.71926(11) 0.93165(7) 0.0353(3) Uani 1 1 d . . . . .
O23 O 1.05543(9) 0.81846(10) 0.97925(8) 0.0453(4) Uani 1 1 d . . . . .
O24 O 1.09593(10) 0.66181(12) 1.01839(7) 0.0474(4) Uani 1 1 d . . . . .
N1S N 0.8482(3) 0.4431(3) 0.77578(18) 0.0750(13) Uani 0.652(3) 1 d . . P A 1
N1SB N 0.7192(4) 0.4524(5) 0.8434(3) 0.0592(19) Uani 0.348(3) 1 d . . P A 2
C1S C 0.85376(15) 0.52837(19) 0.87752(11) 0.0483(6) Uani 1 1 d . . . . .
H1SA H 0.812851 0.572575 0.874099 0.072 Uiso 0.652(3) 1 calc R U P A 1
H1SB H 0.896984 0.568116 0.889616 0.072 Uiso 0.652(3) 1 calc R U P A 1
H1SC H 0.852962 0.476340 0.907686 0.072 Uiso 0.652(3) 1 calc R U P A 1
H1SD H 0.872056 0.538399 0.841574 0.072 Uiso 0.348(3) 1 calc R U P A 2
H1SE H 0.884061 0.480936 0.904504 0.072 Uiso 0.348(3) 1 calc R U P A 2
H1SF H 0.853020 0.592953 0.898054 0.072 Uiso 0.348(3) 1 calc R U P A 2
C2S C 0.8515(2) 0.4813(3) 0.82025(17) 0.0421(9) Uani 0.652(3) 1 d . . P A 1
C2SB C 0.7760(4) 0.4842(5) 0.8587(3) 0.0441(17) Uani 0.348(3) 1 d . . P A 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 0.00 0.0840
-1.00 0.00 1.00 0.1310
-1.00 0.00 0.00 0.1260
0.00 -1.00 0.00 0.0930
0.00 1.00 0.00 0.0830
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0150
1.00 0.00 -1.00 0.1250
1.00 0.00 0.00 0.1380
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
O3 Fe1 O51 100.01(5) . . ?
O3 Fe1 N1 87.09(5) . . ?
O3 Fe1 N2 100.46(5) . . ?
O3 Fe1 N3 93.78(5) . . ?
O3 Fe1 N4 170.10(5) . . ?
O51 Fe1 N1 121.35(5) . . ?
O51 Fe1 N2 151.61(5) . . ?
O51 Fe1 N3 86.58(5) . . ?
O51 Fe1 N4 86.37(5) . . ?
N2 Fe1 N1 79.19(5) . . ?
N3 Fe1 N1 151.52(5) . . ?
N3 Fe1 N2 72.65(5) . . ?
N4 Fe1 N1 83.11(5) . . ?
N4 Fe1 N2 76.33(5) . . ?
N4 Fe1 N3 94.15(5) . . ?
O3 Fe2 O53 99.26(6) . . ?
O3 Fe2 N41 91.17(5) . . ?
O3 Fe2 N42 95.94(5) . . ?
O3 Fe2 N43 89.14(5) . . ?
O3 Fe2 N44 171.69(5) . . ?
O53 Fe2 N41 96.20(6) . . ?
O53 Fe2 N42 164.42(6) . . ?
O53 Fe2 N43 109.43(6) . . ?
O53 Fe2 N44 89.05(6) . . ?
N42 Fe2 N41 80.04(5) . . ?
N42 Fe2 N44 75.75(5) . . ?
N43 Fe2 N41 153.97(5) . . ?
N43 Fe2 N42 74.05(5) . . ?
N43 Fe2 N44 88.40(5) . . ?
N44 Fe2 N41 87.57(5) . . ?
Fe1 O3 Fe2 176.09(8) . . ?
C8 O5 C12 112.44(14) . . ?
C28 O6 C15 116.33(15) . . ?
C48 O7 C18 114.86(15) . . ?
C68 O8 C21 113.84(15) . . ?
C51 O51 Fe1 125.25(12) . . ?
C53 O53 Fe2 138.2(2) . . ?
C53B O53 Fe2 148.0(5) . . ?
C1 N1 Fe1 111.47(10) . . ?
C2 N1 Fe1 104.23(9) . . ?
C2 N1 C1 107.33(13) . . ?
C2 N1 C4 108.43(13) . . ?
C4 N1 Fe1 116.91(11) . . ?
C4 N1 C1 108.00(13) . . ?
C3 N2 Fe1 108.39(10) . . ?
C3 N2 C25 110.81(12) . . ?
C5 N2 Fe1 106.04(9) . . ?
C5 N2 C3 110.44(13) . . ?
C5 N2 C25 110.06(13) . . ?
C25 N2 Fe1 110.97(10) . . ?
C6 N3 Fe1 114.49(10) . . ?
C6 N3 C10 118.62(14) . . ?
C10 N3 Fe1 126.09(12) . . ?
C26 N4 Fe1 117.96(12) . . ?
C26 N4 C30 118.59(15) . . ?
C30 N4 Fe1 123.42(11) . . ?
C41 N41 Fe2 110.96(10) . . ?
C42 N41 Fe2 106.07(10) . . ?
C42 N41 C41 107.57(13) . . ?
C44 N41 Fe2 114.46(11) . . ?
C44 N41 C41 108.80(13) . . ?
C44 N41 C42 108.70(13) . . ?
C43 N42 Fe2 106.89(9) . . ?
C43 N42 C65 110.87(13) . . ?
C45 N42 Fe2 104.08(9) . . ?
C45 N42 C43 112.28(13) . . ?
C45 N42 C65 109.57(12) . . ?
C65 N42 Fe2 112.99(10) . . ?
C46 N43 Fe2 113.96(11) . . ?
C46 N43 C50 118.86(14) . . ?
C50 N43 Fe2 126.17(11) . . ?
C66 N44 Fe2 117.56(11) . . ?
C66 N44 C70 117.58(16) . . ?
C70 N44 Fe2 124.86(12) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C41 112.33(14) . . ?
H1A C1 H1B 107.9 . . ?
C41 C1 H1A 109.1 . . ?
C41 C1 H1B 109.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.76(13) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N2 C3 C2 110.12(14) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.63(13) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N3 C6 C5 115.05(14) . . ?
N3 C6 C7 123.46(15) . . ?
C7 C6 C5 121.48(15) . . ?
C6 C7 C8 116.30(16) . . ?
C6 C7 C11 121.16(15) . . ?
C8 C7 C11 122.52(16) . . ?
O5 C8 C7 119.66(16) . . ?
O5 C8 C9 118.84(15) . . ?
C9 C8 C7 121.47(15) . . ?
C8 C9 C13 121.48(16) . . ?
C10 C9 C8 117.24(15) . . ?
C10 C9 C13 121.27(17) . . ?
N3 C10 C9 122.69(16) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
N2 C25 C26 112.68(13) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N4 C26 C25 116.02(14) . . ?
N4 C26 C27 122.59(16) . . ?
C27 C26 C25 121.37(15) . . ?
C26 C27 C14 121.51(16) . . ?
C26 C27 C28 117.27(15) . . ?
C28 C27 C14 121.21(16) . . ?
O6 C28 C27 117.57(16) . . ?
O6 C28 C29 121.43(17) . . ?
C27 C28 C29 120.84(16) . . ?
C28 C29 C16 123.14(16) . . ?
C30 C29 C16 120.15(16) . . ?
C30 C29 C28 116.61(16) . . ?
N4 C30 C29 123.93(16) . . ?
N4 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
N41 C41 C1 112.62(14) . . ?
N41 C41 H41A 109.1 . . ?
N41 C41 H41B 109.1 . . ?
C1 C41 H41A 109.1 . . ?
C1 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.09(13) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 108.95(13) . . ?
N42 C43 H43A 109.9 . . ?
N42 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 108.90(13) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 C45 115.28(14) . . ?
N43 C46 C47 123.16(15) . . ?
C47 C46 C45 121.54(14) . . ?
C46 C47 C17 121.10(15) . . ?
C46 C47 C48 116.29(15) . . ?
C48 C47 C17 122.54(15) . . ?
O7 C48 C47 120.63(16) . . ?
O7 C48 C49 117.83(15) . . ?
C47 C48 C49 121.48(15) . . ?
C48 C49 C19 122.08(16) . . ?
C50 C49 C19 120.94(16) . . ?
C50 C49 C48 116.97(15) . . ?
N43 C50 C49 122.92(15) . . ?
N43 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
O51 C51 C52 115.57(17) . . ?
O52 C51 O51 123.18(17) . . ?
O52 C51 C52 121.22(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O53 C53 C54 112.9(10) . . ?
O54 C53 O53 125.5(4) . . ?
O54 C53 C54 121.6(10) . . ?
O53 C53B C54B 118(2) . . ?
O54B C53B O53 120.1(9) . . ?
O54B C53B C54B 122(2) . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
N42 C65 H65A 108.8 . . ?
N42 C65 H65B 108.8 . . ?
N42 C65 C66 113.79(13) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
N44 C66 C65 116.61(14) . . ?
N44 C66 C67 123.77(16) . . ?
C67 C66 C65 119.57(15) . . ?
C66 C67 C20 121.59(16) . . ?
C68 C67 C20 121.88(16) . . ?
C68 C67 C66 116.52(16) . . ?
O8 C68 C67 120.51(18) . . ?
O8 C68 C69 118.45(17) . . ?
C69 C68 C67 120.93(17) . . ?
C68 C69 C22 121.18(19) . . ?
C70 C69 C22 121.45(19) . . ?
C70 C69 C68 117.33(17) . . ?
N44 C70 C69 123.85(18) . . ?
N44 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
O11 Cl1 O12 109.11(9) . . ?
O11 Cl1 O14 109.52(10) . . ?
O13 Cl1 O11 109.66(11) . . ?
O13 Cl1 O12 109.40(10) . . ?
O13 Cl1 O14 110.19(11) . . ?
O14 Cl1 O12 108.93(8) . . ?
O21 Cl2 O22 109.89(9) . . ?
O21 Cl2 O23 110.66(10) . . ?
O21 Cl2 O24 108.55(11) . . ?
O23 Cl2 O22 110.56(9) . . ?
O23 Cl2 O24 108.65(10) . . ?
O24 Cl2 O22 108.48(10) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C2SB C1S H1SD 109.5 . . ?
C2SB C1S H1SE 109.5 . . ?
C2SB C1S H1SF 109.5 . . ?
N1S C2S C1S 178.1(4) . . ?
N1SB C2SB C1S 178.1(7) . . ?
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 O3 1.7809(12) . ?
Fe1 O51 1.9875(12) . ?
Fe1 N1 2.3623(14) . ?
Fe1 N2 2.2123(14) . ?
Fe1 N3 2.2054(14) . ?
Fe1 N4 2.1736(14) . ?
Fe2 O3 1.7998(12) . ?
Fe2 O53 1.9369(13) . ?
Fe2 N41 2.2569(14) . ?
Fe2 N42 2.2153(13) . ?
Fe2 N43 2.1719(14) . ?
Fe2 N44 2.2297(15) . ?
O5 C8 1.382(2) . ?
O5 C12 1.434(2) . ?
O6 C15 1.428(3) . ?
O6 C28 1.361(2) . ?
O7 C18 1.434(2) . ?
O7 C48 1.371(2) . ?
O8 C21 1.438(2) . ?
O8 C68 1.370(2) . ?
O51 C51 1.292(2) . ?
O52 C51 1.221(2) . ?
O53 C53 1.322(5) . ?
O53 C53B 1.253(11) . ?
O54 C53 1.224(5) . ?
O54B C53B 1.217(11) . ?
N1 C1 1.490(2) . ?
N1 C2 1.484(2) . ?
N1 C4 1.485(2) . ?
N2 C3 1.487(2) . ?
N2 C5 1.479(2) . ?
N2 C25 1.489(2) . ?
N3 C6 1.340(2) . ?
N3 C10 1.349(2) . ?
N4 C26 1.344(2) . ?
N4 C30 1.346(2) . ?
N41 C41 1.488(2) . ?
N41 C42 1.487(2) . ?
N41 C44 1.484(2) . ?
N42 C43 1.485(2) . ?
N42 C45 1.479(2) . ?
N42 C65 1.485(2) . ?
N43 C46 1.343(2) . ?
N43 C50 1.344(2) . ?
N44 C66 1.341(2) . ?
N44 C70 1.351(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.527(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.395(2) . ?
C7 C11 1.501(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.385(2) . ?
C9 C13 1.506(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.507(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.503(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.501(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.498(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.498(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.507(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.401(3) . ?
C28 C29 1.401(2) . ?
C29 C30 1.380(2) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.510(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.507(2) . ?
C46 C47 1.391(2) . ?
C47 C48 1.395(2) . ?
C48 C49 1.396(2) . ?
C49 C50 1.382(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.510(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.50(3) . ?
C53B C54B 1.53(5) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.504(2) . ?
C66 C67 1.397(2) . ?
C67 C68 1.397(3) . ?
C68 C69 1.395(3) . ?
C69 C70 1.374(3) . ?
C70 H70 0.9500 . ?
Cl1 O11 1.4337(15) . ?
Cl1 O12 1.4390(14) . ?
Cl1 O13 1.4280(16) . ?
Cl1 O14 1.4357(15) . ?
Cl2 O21 1.4242(15) . ?
Cl2 O22 1.4400(13) . ?
Cl2 O23 1.4317(14) . ?
Cl2 O24 1.4370(17) . ?
N1S C2S 1.127(5) . ?
N1SB C2SB 1.163(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S C2S 1.446(4) . ?
C1S C2SB 1.591(8) . ?
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 O51 C51 O52 16.3(3) . . . . ?
Fe1 O51 C51 C52 -161.94(12) . . . . ?
Fe1 N1 C1 C41 -67.10(15) . . . . ?
Fe1 N1 C2 C3 -41.77(15) . . . . ?
Fe1 N2 C3 C2 -44.64(15) . . . . ?
Fe1 N2 C5 C6 47.98(14) . . . . ?
Fe1 N2 C25 C26 26.85(15) . . . . ?
Fe1 N3 C6 C5 -11.50(17) . . . . ?
Fe1 N3 C6 C7 168.23(13) . . . . ?
Fe1 N3 C10 C9 -171.21(12) . . . . ?
Fe1 N4 C26 C25 0.37(18) . . . . ?
Fe1 N4 C26 C27 178.81(12) . . . . ?
Fe1 N4 C30 C29 179.22(13) . . . . ?
Fe2 O53 C53 O54 22.1(6) . . . . ?
Fe2 O53 C53 C54 -156.8(10) . . . . ?
Fe2 O53 C53B O54B 16.2(12) . . . . ?
Fe2 O53 C53B C54B -157(2) . . . . ?
Fe2 N41 C41 C1 -60.81(15) . . . . ?
Fe2 N41 C42 C43 -41.52(15) . . . . ?
Fe2 N42 C43 C42 -45.65(14) . . . . ?
Fe2 N42 C45 C46 48.75(13) . . . . ?
Fe2 N42 C65 C66 20.46(17) . . . . ?
Fe2 N43 C46 C45 -9.38(17) . . . . ?
Fe2 N43 C46 C47 169.07(12) . . . . ?
Fe2 N43 C50 C49 -170.90(12) . . . . ?
Fe2 N44 C66 C65 2.07(19) . . . . ?
Fe2 N44 C66 C67 179.47(12) . . . . ?
Fe2 N44 C70 C69 -178.11(14) . . . . ?
O5 C8 C9 C10 177.81(15) . . . . ?
O5 C8 C9 C13 -1.0(2) . . . . ?
O6 C28 C29 C16 -3.3(3) . . . . ?
O6 C28 C29 C30 -179.59(16) . . . . ?
O7 C48 C49 C19 -0.6(2) . . . . ?
O7 C48 C49 C50 -179.35(15) . . . . ?
O8 C68 C69 C22 1.0(3) . . . . ?
O8 C68 C69 C70 -176.53(16) . . . . ?
N1 C1 C41 N41 136.21(14) . . . . ?
N1 C2 C3 N2 60.92(17) . . . . ?
N2 C5 C6 N3 -25.04(19) . . . . ?
N2 C5 C6 C7 155.23(15) . . . . ?
N2 C25 C26 N4 -18.57(19) . . . . ?
N2 C25 C26 C27 162.96(14) . . . . ?
N3 C6 C7 C8 4.9(2) . . . . ?
N3 C6 C7 C11 -173.72(15) . . . . ?
N4 C26 C27 C14 -178.75(15) . . . . ?
N4 C26 C27 C28 1.1(2) . . . . ?
N41 C42 C43 N42 60.79(17) . . . . ?
N42 C45 C46 N43 -27.82(18) . . . . ?
N42 C45 C46 C47 153.70(14) . . . . ?
N42 C65 C66 N44 -15.1(2) . . . . ?
N42 C65 C66 C67 167.42(14) . . . . ?
N43 C46 C47 C17 -172.58(15) . . . . ?
N43 C46 C47 C48 4.8(2) . . . . ?
N44 C66 C67 C20 177.79(16) . . . . ?
N44 C66 C67 C68 -1.3(2) . . . . ?
C1 N1 C2 C3 76.57(16) . . . . ?
C2 N1 C1 C41 179.36(13) . . . . ?
C3 N2 C5 C6 165.20(13) . . . . ?
C3 N2 C25 C26 -93.63(16) . . . . ?
C4 N1 C1 C41 62.63(17) . . . . ?
C4 N1 C2 C3 -166.99(14) . . . . ?
C5 N2 C3 C2 -160.41(13) . . . . ?
C5 N2 C25 C26 143.92(13) . . . . ?
C5 C6 C7 C8 -175.41(15) . . . . ?
C5 C6 C7 C11 6.0(2) . . . . ?
C6 N3 C10 C9 -2.1(2) . . . . ?
C6 C7 C8 O5 178.46(14) . . . . ?
C6 C7 C8 C9 -3.6(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 C13 -178.95(16) . . . . ?
C8 C9 C10 N3 3.1(2) . . . . ?
C10 N3 C6 C5 178.13(14) . . . . ?
C10 N3 C6 C7 -2.1(2) . . . . ?
C11 C7 C8 O5 -3.0(2) . . . . ?
C11 C7 C8 C9 174.97(16) . . . . ?
C12 O5 C8 C7 -86.2(2) . . . . ?
C12 O5 C8 C9 95.84(19) . . . . ?
C13 C9 C10 N3 -178.04(16) . . . . ?
C14 C27 C28 O6 -2.0(2) . . . . ?
C14 C27 C28 C29 -177.46(16) . . . . ?
C15 O6 C28 C27 121.79(18) . . . . ?
C15 O6 C28 C29 -62.8(2) . . . . ?
C16 C29 C30 N4 -173.96(17) . . . . ?
C17 C47 C48 O7 -6.2(3) . . . . ?
C17 C47 C48 C49 170.87(16) . . . . ?
C18 O7 C48 C47 -67.1(2) . . . . ?
C18 O7 C48 C49 115.74(19) . . . . ?
C19 C49 C50 N43 -177.28(16) . . . . ?
C20 C67 C68 O8 -1.5(3) . . . . ?
C20 C67 C68 C69 -177.69(17) . . . . ?
C21 O8 C68 C67 88.1(2) . . . . ?
C21 O8 C68 C69 -95.6(2) . . . . ?
C22 C69 C70 N44 -178.63(18) . . . . ?
C25 N2 C3 C2 77.36(16) . . . . ?
C25 N2 C5 C6 -72.12(16) . . . . ?
C25 C26 C27 C14 -0.4(2) . . . . ?
C25 C26 C27 C28 179.47(15) . . . . ?
C26 N4 C30 C29 1.1(2) . . . . ?
C26 C27 C28 O6 178.10(15) . . . . ?
C26 C27 C28 C29 2.7(2) . . . . ?
C27 C28 C29 C16 171.97(17) . . . . ?
C27 C28 C29 C30 -4.3(2) . . . . ?
C28 C29 C30 N4 2.5(3) . . . . ?
C30 N4 C26 C25 178.55(14) . . . . ?
C30 N4 C26 C27 -3.0(2) . . . . ?
C41 N41 C42 C43 77.28(16) . . . . ?
C42 N41 C41 C1 -176.42(13) . . . . ?
C43 N42 C45 C46 163.99(12) . . . . ?
C43 N42 C65 C66 -99.51(16) . . . . ?
C44 N41 C41 C1 65.99(17) . . . . ?
C44 N41 C42 C43 -165.06(14) . . . . ?
C45 N42 C43 C42 -159.18(13) . . . . ?
C45 N42 C65 C66 136.01(14) . . . . ?
C45 C46 C47 C17 5.8(2) . . . . ?
C45 C46 C47 C48 -176.88(14) . . . . ?
C46 N43 C50 C49 -3.2(2) . . . . ?
C46 C47 C48 O7 176.53(15) . . . . ?
C46 C47 C48 C49 -6.4(2) . . . . ?
C47 C48 C49 C19 -177.74(16) . . . . ?
C47 C48 C49 C50 3.5(2) . . . . ?
C48 C49 C50 N43 1.5(2) . . . . ?
C50 N43 C46 C45 -178.56(14) . . . . ?
C50 N43 C46 C47 -0.1(2) . . . . ?
C65 N42 C43 C42 77.89(16) . . . . ?
C65 N42 C45 C46 -72.35(15) . . . . ?
C65 C66 C67 C20 -4.9(2) . . . . ?
C65 C66 C67 C68 175.98(15) . . . . ?
C66 N44 C70 C69 1.3(3) . . . . ?
C66 C67 C68 O8 177.61(15) . . . . ?
C66 C67 C68 C69 1.4(2) . . . . ?
C67 C68 C69 C22 177.20(17) . . . . ?
C67 C68 C69 C70 -0.3(3) . . . . ?
C68 C69 C70 N44 -1.1(3) . . . . ?
C70 N44 C66 C65 -177.37(15) . . . . ?
C70 N44 C66 C67 0.0(2) . . . . ?
