# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_as_82_c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2182187'
loop_
_audit_author_name
_audit_author_address
'Dibya jyoti Mondal'
;Indian Institute of Science Education and Research bhopal
India
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Fe2 N18 O3, 4(Cl O4), 7(O), C O'
_chemical_formula_sum            'C73.35 H61.40 Cl4 Fe2 N18 O27.35'
_chemical_formula_weight         1886.10
_chemical_melting_point          ?
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'
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'
H H 0.0000 0.0000 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.4510(5)
_cell_length_b                   22.6406(7)
_cell_length_c                   22.8857(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.903(2)
_cell_angle_gamma                90
_cell_volume                     7963.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3865
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9995
_reflns_number_total             16294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.484
_refine_diff_density_min         -2.117
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_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     1144
_refine_ls_number_reflns         16294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1142
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1629P)²+71.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.3357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Sof(Cl2A)=Sof(O8A)=Sof(O9A)=1-FVAR(1)
 Sof(Cl2)=Sof(O8)=Sof(O9)=FVAR(1)
 Fixed Sof: O11(0.5) O1AA(0.5)
3.a Free rotating group:
 O20(O22)
3.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C33(H33), C32(H32), C38(H38), C57(H57), C39(H39), C9(H9), C60(H60),
 C8(H8), C52(H52), C63(H63), C36(H36), C62(H62), C35(H35), C24(H24), C18(H18),
 C12(H12), C22(H22), C59(H59), C49(H49), C23(H23), C25(H25), C41(H41), C72(H72),
  C42(H42), C17(H17), C50(H50), C66(H66), C65(H65), C69(H69), C11(H11),
 C26(H26), C28(H28), C51(H51), C1(H1), C70(H70), C4(H4), C45(H45), C21(H21),
 C46(H46), C48(H48), C71(H71), C27(H27), C2(H2), C14(H14), C47(H47), C15(H15),
 C3(H3)
3.c X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N18(H18A,H18B), N7(H7A,H7B), N17(H17A,H17B), N16(H16A,H16B),
 N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.45427(7) 0.75741(4) 0.45389(4) 0.0211(3) Uani 1 1 d . . . . .
Fe2 Fe 0.93458(7) 0.54544(5) 0.79669(5) 0.0235(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74534(15) 0.51161(11) 0.00777(12) 0.0514(6) Uani 1 1 d . . . . .
Cl3 Cl 0.76235(18) 0.32121(16) 0.31108(16) 0.0756(10) Uani 1 1 d . . . . .
Cl2 Cl 0.58331(19) 0.56880(12) 0.21112(13) 0.0289(9) Uani 0.642(6) 1 d . . P A
1
Cl4 Cl 1.0055(3) 0.3668(2) 0.5379(2) 0.1122(14) Uani 1 1 d . . . . .
O2 O 0.6660(3) 0.4921(2) 0.5365(2) 0.0267(11) Uani 1 1 d . . . . .
O3 O 0.5585(3) 0.7155(2) 0.7534(2) 0.0293(12) Uani 1 1 d . . . . .
O1 O 0.8934(3) 0.7545(2) 0.5646(2) 0.0300(12) Uani 1 1 d . . . . .
N6 N 0.5015(4) 0.8040(2) 0.5242(2) 0.0215(13) Uani 1 1 d . . . . .
N2 N 0.5697(4) 0.7327(2) 0.4295(3) 0.0220(13) Uani 1 1 d . . . . .
N4 N 0.4354(4) 0.6815(2) 0.4950(3) 0.0217(13) Uani 1 1 d . . . . .
N13 N 0.9428(4) 0.5200(3) 0.7133(3) 0.0234(13) Uani 1 1 d . . . . .
N10 N 0.9405(4) 0.5768(3) 0.8766(3) 0.0259(14) Uani 1 1 d . . . . .
N15 N 0.8070(4) 0.5362(3) 0.7971(3) 0.0250(13) Uani 1 1 d . . . . .
N14 N 0.9298(4) 0.4619(3) 0.8207(3) 0.0255(13) Uani 1 1 d . . . . .
N5 N 0.4677(4) 0.8344(3) 0.4161(3) 0.0230(13) Uani 1 1 d . . . . .
N9 N 0.5489(4) 0.8991(3) 0.5550(3) 0.0310(15) Uani 1 1 d . . . . .
H9A H 0.556822 0.889046 0.592280 0.037 Uiso 1 1 calc R U . . .
H9B H 0.559802 0.935417 0.544245 0.037 Uiso 1 1 calc R U . . .
N3 N 0.3359(4) 0.7710(3) 0.4751(3) 0.0263(14) Uani 1 1 d . . . . .
N1 N 0.4139(4) 0.7183(3) 0.3796(3) 0.0294(15) Uani 1 1 d . . . . .
N11 N 0.9315(4) 0.6324(3) 0.7787(3) 0.0291(14) Uani 1 1 d . . . . .
N12 N 1.0622(4) 0.5447(3) 0.7968(3) 0.0280(14) Uani 1 1 d . . . . .
N18 N 1.0434(4) 0.4929(3) 0.6479(3) 0.0319(15) Uani 1 1 d . . . . .
H18A H 1.002472 0.483616 0.619727 0.038 Uiso 1 1 calc R U . . .
H18B H 1.098511 0.489172 0.642071 0.038 Uiso 1 1 calc R U . . .
N7 N 0.6331(5) 0.6807(3) 0.3555(3) 0.0371(17) Uani 1 1 d . . . . .
H7A H 0.686127 0.684201 0.373339 0.044 Uiso 1 1 calc R U . . .
H7B H 0.624489 0.661872 0.321791 0.044 Uiso 1 1 calc R U . . .
N17 N 0.6962(4) 0.4701(3) 0.8172(3) 0.0347(16) Uani 1 1 d . . . . .
H17A H 0.653962 0.495551 0.808007 0.042 Uiso 1 1 calc R U . . .
H17B H 0.684077 0.434316 0.828987 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4958(5) 0.6336(3) 0.5053(3) 0.0210(15) Uani 1 1 d . . . . .
C56 C 0.4475(5) 0.7672(3) 0.6139(3) 0.0214(15) Uani 1 1 d . . . . .
H56 H 0.389706 0.772391 0.596139 0.026 Uiso 1 1 calc R U . . .
C43 C 1.0218(5) 0.5125(3) 0.6990(3) 0.0248(16) Uani 1 1 d . . . . .
C33 C 0.5668(5) 0.5468(3) 0.4721(3) 0.0226(15) Uani 1 1 d . . . . .
H33 H 0.575650 0.519490 0.441843 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8730(4) 0.5111(3) 0.6675(3) 0.0207(15) Uani 1 1 d . . . . .
C55 C 0.5167(5) 0.7831(3) 0.5836(3) 0.0213(15) Uani 1 1 d . . . . .
C32 C 0.5081(5) 0.5929(3) 0.4615(3) 0.0226(15) Uani 1 1 d . . . . .
H32 H 0.475973 0.596669 0.424015 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6123(4) 0.5410(3) 0.5272(3) 0.0203(14) Uani 1 1 d . . . . .
C38 C 0.7437(5) 0.4596(3) 0.6272(3) 0.0216(15) Uani 1 1 d . . . . .
H38 H 0.701983 0.429130 0.629878 0.026 Uiso 1 1 calc R U . . .
C53 C 0.5027(4) 0.8782(3) 0.4521(3) 0.0223(15) Uani 1 1 d . . . . .
C57 C 0.4616(5) 0.7437(3) 0.6702(3) 0.0249(16) Uani 1 1 d . . . . .
H57 H 0.414004 0.731682 0.690563 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8130(5) 0.4656(3) 0.6705(3) 0.0224(15) Uani 1 1 d . . . . .
H39 H 0.819586 0.438437 0.702264 0.027 Uiso 1 1 calc R U . . .
O6 O 0.6653(4) 0.4885(4) 0.0249(4) 0.077(3) Uani 1 1 d . . . . .
C54 C 0.5199(5) 0.8587(3) 0.5141(3) 0.0234(15) Uani 1 1 d . . . . .
C9 C 0.7718(5) 0.7991(3) 0.5069(3) 0.0231(15) Uani 1 1 d . . . . .
H9 H 0.796897 0.836949 0.514989 0.028 Uiso 1 1 calc R U . . .
O20 O 0.6480(5) 0.3989(3) 0.9105(3) 0.069(2) Uani 1 1 d G . . . .
O22 O 0.7778(5) 0.5282(4) 0.3974(3) 0.067(2) Uani 1 1 d G . . . .
C61 C 0.6195(5) 0.6704(3) 0.7625(3) 0.0237(15) Uani 1 1 d . . . . .
C37 C 0.7359(4) 0.4982(3) 0.5806(3) 0.0223(15) Uani 1 1 d . . . . .
C6 C 0.5658(5) 0.7038(3) 0.3798(3) 0.0298(17) Uani 1 1 d . . . . .
C60 C 0.6012(5) 0.7776(3) 0.6105(3) 0.0267(16) Uani 1 1 d . . . . .
H60 H 0.649061 0.788495 0.589849 0.032 Uiso 1 1 calc R U . . .
C68 C 0.8484(5) 0.4407(3) 0.8267(3) 0.0265(16) Uani 1 1 d . . . . .
C8 C 0.6929(5) 0.7940(3) 0.4724(3) 0.0223(15) Uani 1 1 d . . . . .
H8 H 0.665076 0.828313 0.455659 0.027 Uiso 1 1 calc R U . . .
C52 C 0.5206(5) 0.9335(3) 0.4318(4) 0.0272(16) Uani 1 1 d . . . . .
H52 H 0.545184 0.963016 0.457998 0.033 Uiso 1 1 calc R U . . .
C63 C 0.7327(5) 0.6254(3) 0.8267(3) 0.0245(16) Uani 1 1 d . . . . .
H63 H 0.767539 0.624369 0.863366 0.029 Uiso 1 1 calc R U . . .
C44 C 1.0916(5) 0.5280(3) 0.7461(3) 0.0267(16) Uani 1 1 d . . . . .
C36 C 0.5420(5) 0.6269(3) 0.5596(3) 0.0292(17) Uani 1 1 d . . . . .
H36 H 0.533672 0.654633 0.589660 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6727(5) 0.6700(3) 0.8150(3) 0.0232(15) Uani 1 1 d . . . . .
H62 H 0.667962 0.700555 0.843016 0.028 Uiso 1 1 calc R U . . .
C58 C 0.5462(5) 0.7380(3) 0.6961(3) 0.0238(15) Uani 1 1 d . . . . .
C64 C 0.7423(5) 0.5825(3) 0.7858(3) 0.0253(16) Uani 1 1 d . . . . .
C10 C 0.8134(5) 0.7491(3) 0.5293(3) 0.0267(16) Uani 1 1 d . . . . .
C67 C 0.7793(5) 0.4859(3) 0.8134(3) 0.0266(16) Uani 1 1 d . . . . .
C35 C 0.5999(5) 0.5812(3) 0.5715(3) 0.0297(17) Uani 1 1 d . . . . .
H35 H 0.630822 0.577158 0.609317 0.036 Uiso 1 1 calc R U . . .
N16 N 0.9391(6) 0.7261(3) 0.8239(3) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.932196 0.745286 0.790267 0.067 Uiso 1 1 calc R U . . .
H16B H 0.945474 0.745815 0.857188 0.067 Uiso 1 1 calc R U . . .
N8 N 0.3285(5) 0.6243(3) 0.5326(4) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.363581 0.593781 0.539008 0.058 Uiso 1 1 calc R U . . .
H8B H 0.274528 0.622084 0.541495 0.058 Uiso 1 1 calc R U . . .
C24 C 0.9400(5) 0.5455(3) 0.9270(3) 0.0292(17) Uani 1 1 d . . . . .
H24 H 0.930796 0.504062 0.924737 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6539(5) 0.7387(3) 0.4621(3) 0.0222(15) Uani 1 1 d . . . . .
C18 C 0.9811(5) 0.6979(3) 0.6362(3) 0.0282(17) Uani 1 1 d . . . . .
H18 H 1.029093 0.701909 0.613606 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4772(6) 0.6960(3) 0.3496(3) 0.0307(18) Uani 1 1 d . . . . .
O15 O 0.7477(5) 0.2638(4) 0.3352(4) 0.078(3) Uani 1 1 d . . . . .
C29 C 0.2980(5) 0.7249(3) 0.5005(4) 0.0290(17) Uani 1 1 d . . . . .
C12 C 0.6982(5) 0.6885(3) 0.4856(3) 0.0260(16) Uani 1 1 d . . . . .
H12 H 0.673310 0.650416 0.478819 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9653(5) 0.6315(4) 0.9860(3) 0.0305(17) Uani 1 1 d . . . . .
H22 H 0.976519 0.650054 1.023284 0.037 Uiso 1 1 calc R U . . .
C59 C 0.6155(5) 0.7562(3) 0.6678(3) 0.0261(16) Uani 1 1 d . . . . .
H59 H 0.672881 0.754338 0.687167 0.031 Uiso 1 1 calc R U . . .
C49 C 0.4499(5) 0.8478(3) 0.3589(3) 0.0291(17) Uani 1 1 d . . . . .
H49 H 0.424864 0.818176 0.332974 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9527(5) 0.5725(4) 0.9824(3) 0.0336(19) Uani 1 1 d . . . . .
H23 H 0.952496 0.549525 1.017064 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2878(5) 0.8209(3) 0.4669(4) 0.0304(18) Uani 1 1 d . . . . .
H25 H 0.312588 0.854142 0.449566 0.036 Uiso 1 1 calc R U . . .
C41 C 0.8652(5) 0.5488(3) 0.6191(3) 0.0271(16) Uani 1 1 d . . . . .
H41 H 0.906388 0.579611 0.616451 0.033 Uiso 1 1 calc R U . . .
C72 C 0.9964(5) 0.4242(4) 0.8310(4) 0.0331(18) Uani 1 1 d . . . . .
H72 H 1.053623 0.438261 0.827884 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7977(5) 0.5417(3) 0.5746(4) 0.0303(18) Uani 1 1 d . . . . .
H42 H 0.793860 0.566138 0.540765 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9907(5) 0.6672(4) 0.6895(3) 0.0300(17) Uani 1 1 d . . . . .
H17 H 1.045131 0.649833 0.702860 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4665(5) 0.9022(3) 0.3362(3) 0.0270(17) Uani 1 1 d . . . . .
H50 H 0.453435 0.909906 0.295403 0.032 Uiso 1 1 calc R U . . .
C66 C 0.6244(5) 0.6259(4) 0.7227(3) 0.0306(18) Uani 1 1 d . . . . .
H66 H 0.585824 0.625297 0.687621 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9487(5) 0.6371(3) 0.8818(3) 0.0291(17) Uani 1 1 d . . . . .
C65 C 0.6858(5) 0.5818(4) 0.7338(3) 0.0305(18) Uani 1 1 d . . . . .
H65 H 0.689720 0.550926 0.706038 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9401(6) 0.6669(4) 0.8243(4) 0.0346(19) Uani 1 1 d . . . . .
O4 O 0.7317(5) 0.5532(4) -0.0371(4) 0.093(3) Uani 1 1 d . . . . .
C30 C 0.3571(5) 0.6734(3) 0.5097(4) 0.0295(17) Uani 1 1 d . . . . .
C69 C 0.8324(5) 0.3827(4) 0.8413(3) 0.0316(18) Uani 1 1 d . . . . .
H69 H 0.774790 0.369365 0.844458 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7768(5) 0.6942(3) 0.5182(4) 0.0321(18) Uani 1 1 d . . . . .
H11 H 0.806644 0.659896 0.533373 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2046(6) 0.8254(4) 0.4828(4) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.173093 0.861223 0.476507 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9016(5) 0.7222(4) 0.6166(4) 0.0335(18) Uani 1 1 d . . . . .
C28 C 0.2156(5) 0.7269(4) 0.5172(4) 0.0366(19) Uani 1 1 d . . . . .
H28 H 0.191910 0.693539 0.535105 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9213(5) 0.6618(3) 0.7232(3) 0.0298(17) Uani 1 1 d . . . . .
O10 O 0.5473(8) 0.5174(3) 0.2454(3) 0.096(4) Uani 1 1 d . . . . .
C51 C 0.5023(5) 0.9455(3) 0.3732(4) 0.0317(18) Uani 1 1 d . . . . .
H51 H 0.514224 0.983483 0.358265 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3309(6) 0.7124(4) 0.3557(4) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.286206 0.728141 0.376669 0.050 Uiso 1 1 calc R U . . .
C70 C 0.9024(6) 0.3447(4) 0.8511(4) 0.041(2) Uani 1 1 d . . . . .
H70 H 0.893641 0.304581 0.861138 0.049 Uiso 1 1 calc R U . . .
O21 O 0.8095(6) 0.6446(4) 0.3684(4) 0.080(3) Uani 1 1 d . . . . .
O14 O 0.8142(6) 0.3575(4) 0.3526(4) 0.084(3) Uani 1 1 d . . . . .
C4 C 0.4589(7) 0.6686(4) 0.2957(4) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.504272 0.653662 0.274875 0.048 Uiso 1 1 calc R U . . .
C45 C 1.1788(5) 0.5263(4) 0.7387(4) 0.0351(19) Uani 1 1 d . . . . .
H45 H 1.197437 0.514597 0.702091 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9617(5) 0.6646(4) 0.9355(4) 0.0340(19) Uani 1 1 d . . . . .
H21 H 0.968188 0.706304 0.937640 0.041 Uiso 1 1 calc R U . . .
C46 C 1.2389(6) 0.5418(4) 0.7849(4) 0.040(2) Uani 1 1 d . . . . .
H46 H 1.299377 0.541564 0.780438 0.048 Uiso 1 1 calc R U . . .
O8 O 0.5084(7) 0.5987(4) 0.1858(4) 0.039(2) Uani 0.642(6) 1 d . . P A 1
C48 C 1.1223(6) 0.5594(4) 0.8413(4) 0.038(2) Uani 1 1 d . . . . .
H48 H 1.102639 0.571572 0.877399 0.046 Uiso 1 1 calc R U . . .
O18 O 0.9391(6) 0.4011(5) 0.5679(4) 0.099(4) Uani 1 1 d . . . . .
C71 C 0.9854(6) 0.3658(4) 0.8462(4) 0.041(2) Uani 1 1 d . . . . .
H71 H 1.034329 0.340420 0.853123 0.050 Uiso 1 1 calc R U . . .
O11 O 0.6318(6) 0.5496(4) 0.1647(4) 0.0162(19) Uani 0.5 1 d . . P A 1
C27 C 0.1671(6) 0.7777(4) 0.5077(4) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.109241 0.779822 0.518083 0.050 Uiso 1 1 calc R U . . .
O17 O 1.0333(7) 0.3113(4) 0.5713(4) 0.094(3) Uani 1 1 d . . . . .
C2 C 0.3069(7) 0.6852(4) 0.3028(4) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.247500 0.681567 0.287633 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8314(6) 0.7159(4) 0.6498(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.776297 0.732233 0.636534 0.054 Uiso 1 1 calc R U . . .
O12 O 0.8059(6) 0.3118(5) 0.2622(4) 0.101(3) Uani 1 1 d . . . . .
C47 C 1.2101(5) 0.5576(4) 0.8374(4) 0.043(2) Uani 1 1 d . . . . .
H47 H 1.250182 0.567122 0.870305 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8431(6) 0.6857(4) 0.7020(4) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.794962 0.681195 0.724304 0.052 Uiso 1 1 calc R U . . .
O9 O 0.6377(6) 0.6082(4) 0.2481(4) 0.047(3) Uani 0.642(6) 1 d . . P A 1
O7 O 0.7909(8) 0.5456(5) 0.0592(4) 0.110(4) Uani 1 1 d . . . . .
C3 C 0.3724(7) 0.6636(4) 0.2729(4) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.358465 0.644792 0.236016 0.063 Uiso 1 1 calc R U . . .
O13 O 0.6816(5) 0.3508(5) 0.2937(6) 0.127(5) Uani 1 1 d . . . . .
O19 O 1.0725(13) 0.4065(8) 0.5274(10) 0.230(10) Uani 1 1 d . . . . .
O16 O 0.9722(11) 0.3542(12) 0.4818(5) 0.244(12) Uani 1 1 d . . . . .
O24 O 0.8598(11) 0.2727(10) 0.1562(10) 0.217(9) Uani 1 1 d . . . . .
O5 O 0.8029(7) 0.4687(3) 0.0021(6) 0.115(4) Uani 1 1 d . . . . .
Cl2A Cl 0.5372(4) 0.5058(3) 0.3074(3) 0.0432(19) Uani 0.358(6) 1 d . . P A 2
O8A O 0.4620(12) 0.5182(8) 0.3381(8) 0.052(5) Uani 0.358(6) 1 d . . P A 2
O9A O 0.6050(13) 0.5477(8) 0.3237(9) 0.053(5) Uani 0.358(6) 1 d . . P A 2
O1AA O 0.6312(7) 0.4632(4) 0.3528(4) 0.025(2) Uani 0.5 1 d . . P . .
O3AA O 0.9327(8) 0.1567(6) 0.1922(7) 0.152(6) Uani 1 1 d . . . . .
O4AA O 1.2106(6) 0.3777(5) 0.8371(5) 0.097(3) Uani 1 1 d . . . . .
O0AA O 0.8919(6) 0.6570(4) 0.2638(4) 0.080(2) Uiso 1 1 d . . . . .
O2AA O 0.1650(10) 0.5755(7) 0.5404(7) 0.188(8) Uani 1 1 d . . . . .
C73 C 0.8097(9) 0.6470(6) 0.2457(6) 0.075(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N6 1.998(6) . ?
Fe1 N2 2.003(6) . ?
Fe1 N4 1.995(6) . ?
Fe1 N5 1.966(6) . ?
Fe1 N3 1.965(6) . ?
Fe1 N1 1.960(6) . ?
Fe2 N13 2.011(6) . ?
Fe2 N10 1.956(6) . ?
Fe2 N15 1.982(6) . ?
Fe2 N14 1.973(6) . ?
Fe2 N11 2.012(6) . ?
Fe2 N12 1.972(6) . ?
Cl1 O6 1.434(7) . ?
Cl1 O4 1.393(8) . ?
Cl1 O7 1.518(10) . ?
Cl1 O5 1.332(8) . ?
Cl3 O15 1.439(8) . ?
Cl3 O14 1.437(10) . ?
Cl3 O12 1.380(11) . ?
Cl3 O13 1.435(9) . ?
Cl2 O10 1.540(9) . ?
Cl2 O8 1.413(10) . ?
Cl2 O11 1.429(9) . ?
Cl2 O9 1.440(9) . ?
Cl4 O18 1.508(9) . ?
Cl4 O17 1.510(10) . ?
Cl4 O19 1.410(14) . ?
Cl4 O16 1.362(12) . ?
O2 C34 1.386(8) . ?
O2 C37 1.406(9) . ?
O3 C61 1.391(8) . ?
O3 C58 1.402(9) . ?
O1 C10 1.411(9) . ?
O1 C13 1.391(9) . ?
N6 C55 1.437(9) . ?
N6 C54 1.295(9) . ?
N2 C6 1.310(10) . ?
N2 C7 1.437(9) . ?
N4 C31 1.434(9) . ?
N4 C30 1.303(10) . ?
N13 C43 1.306(9) . ?
N13 C40 1.438(9) . ?
N10 C24 1.353(10) . ?
N10 C20 1.373(10) . ?
N15 C64 1.453(9) . ?
N15 C67 1.286(9) . ?
N14 C68 1.366(10) . ?
N14 C72 1.338(10) . ?
N5 C53 1.365(9) . ?
N5 C49 1.346(10) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C54 1.351(9) . ?
N3 C29 1.357(10) . ?
N3 C25 1.354(9) . ?
N1 C5 1.350(11) . ?
N1 C1 1.348(11) . ?
N11 C19 1.299(11) . ?
N11 C16 1.428(10) . ?
N12 C44 1.344(10) . ?
N12 C48 1.345(10) . ?
N18 H18A 0.8800 . ?
N18 H18B 0.8800 . ?
N18 C43 1.326(10) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C6 1.334(11) . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
N17 C67 1.345(10) . ?
C31 C32 1.387(10) . ?
C31 C36 1.376(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.380(10) . ?
C56 C57 1.390(10) . ?
C43 C44 1.486(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(10) . ?
C33 C34 1.384(10) . ?
C40 C39 1.393(10) . ?
C40 C41 1.394(10) . ?
C55 C60 1.390(10) . ?
C32 H32 0.9500 . ?
C34 C35 1.390(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(10) . ?
C38 C37 1.376(10) . ?
C53 C54 1.483(10) . ?
C53 C52 1.376(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(10) . ?
C39 H39 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.388(10) . ?
C9 C10 1.375(10) . ?
C61 C62 1.385(10) . ?
C61 C66 1.365(10) . ?
C37 C42 1.387(10) . ?
C6 C5 1.479(11) . ?
C60 H60 0.9500 . ?
C60 C59 1.395(10) . ?
C68 C67 1.487(11) . ?
C68 C69 1.384(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.369(11) . ?
C63 H63 0.9500 . ?
C63 C62 1.379(10) . ?
C63 C64 1.366(10) . ?
C44 C45 1.376(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(10) . ?
C62 H62 0.9500 . ?
C58 C59 1.371(11) . ?
C64 C65 1.403(11) . ?
C10 C11 1.380(10) . ?
C35 H35 0.9500 . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N16 C19 1.342(11) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C30 1.325(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.403(11) . ?
C7 C12 1.406(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.400(11) . ?
C18 C13 1.378(11) . ?
C5 C4 1.383(11) . ?
C29 C30 1.481(10) . ?
C29 C28 1.368(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.364(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(12) . ?
C22 C21 1.374(12) . ?
C59 H59 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.372(10) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(10) . ?
C72 H72 0.9500 . ?
C72 C71 1.382(12) . ?
C42 H42 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.388(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(11) . ?
C66 H66 0.9500 . ?
C66 C65 1.383(11) . ?
C20 C19 1.472(11) . ?
C20 C21 1.375(11) . ?
C65 H65 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.383(11) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.375(13) . ?
C13 C14 1.395(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(12) . ?
C16 C15 1.365(12) . ?
O10 Cl2A 1.467(9) . ?
C51 H51 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.376(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(12) . ?
C21 H21 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.370(13) . ?
C48 H48 0.9500 . ?
C48 C47 1.370(12) . ?
C71 H71 0.9500 . ?
C27 H27 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.369(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(12) . ?
C47 H47 0.9500 . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
Cl2A O8A 1.446(18) . ?
Cl2A O9A 1.435(19) . ?
Cl2A O1AA 1.951(12) . ?
O0AA C73 1.314(15) . ?

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
N6 Fe1 N2 96.3(2) . . ?
N4 Fe1 N6 97.7(2) . . ?
N4 Fe1 N2 93.9(2) . . ?
N5 Fe1 N6 80.8(2) . . ?
N5 Fe1 N2 89.4(2) . . ?
N5 Fe1 N4 176.5(2) . . ?
N3 Fe1 N6 89.4(2) . . ?
N3 Fe1 N2 172.4(2) . . ?
N3 Fe1 N4 80.4(2) . . ?
N3 Fe1 N5 96.4(2) . . ?
N1 Fe1 N6 173.6(3) . . ?
N1 Fe1 N2 81.1(3) . . ?
N1 Fe1 N4 88.3(2) . . ?
N1 Fe1 N5 93.3(3) . . ?
N1 Fe1 N3 93.7(3) . . ?
N13 Fe2 N11 95.1(3) . . ?
N10 Fe2 N13 172.2(3) . . ?
N10 Fe2 N15 89.1(3) . . ?
N10 Fe2 N14 95.0(3) . . ?
N10 Fe2 N11 80.4(3) . . ?
N10 Fe2 N12 92.9(3) . . ?
N15 Fe2 N13 97.7(2) . . ?
N15 Fe2 N11 95.8(3) . . ?
N14 Fe2 N13 89.8(2) . . ?
N14 Fe2 N15 80.3(3) . . ?
N14 Fe2 N11 174.2(3) . . ?
N12 Fe2 N13 80.7(2) . . ?
N12 Fe2 N15 173.5(3) . . ?
N12 Fe2 N14 93.3(3) . . ?
N12 Fe2 N11 90.6(3) . . ?
O6 Cl1 O7 108.5(6) . . ?
O4 Cl1 O6 112.3(5) . . ?
O4 Cl1 O7 104.6(7) . . ?
O5 Cl1 O6 111.4(5) . . ?
O5 Cl1 O4 118.2(7) . . ?
O5 Cl1 O7 100.6(8) . . ?
O14 Cl3 O15 111.2(6) . . ?
O12 Cl3 O15 106.3(7) . . ?
O12 Cl3 O14 109.9(6) . . ?
O12 Cl3 O13 109.3(7) . . ?
O13 Cl3 O15 111.2(5) . . ?
O13 Cl3 O14 109.0(8) . . ?
O8 Cl2 O10 104.3(6) . . ?
O8 Cl2 O11 108.1(5) . . ?
O8 Cl2 O9 110.4(6) . . ?
O11 Cl2 O10 113.1(5) . . ?
O11 Cl2 O9 107.8(6) . . ?
O9 Cl2 O10 112.9(6) . . ?
O18 Cl4 O17 111.6(7) . . ?
O19 Cl4 O18 107.2(10) . . ?
O19 Cl4 O17 116.2(11) . . ?
O16 Cl4 O18 109.1(8) . . ?
O16 Cl4 O17 111.3(12) . . ?
O16 Cl4 O19 100.8(14) . . ?
C34 O2 C37 115.8(5) . . ?
C61 O3 C58 115.5(5) . . ?
C13 O1 C10 116.3(6) . . ?
C55 N6 Fe1 126.7(4) . . ?
C54 N6 Fe1 115.5(5) . . ?
C54 N6 C55 117.8(6) . . ?
C6 N2 Fe1 114.8(5) . . ?
C6 N2 C7 117.2(6) . . ?
C7 N2 Fe1 127.9(4) . . ?
C31 N4 Fe1 127.2(5) . . ?
C30 N4 Fe1 115.3(5) . . ?
C30 N4 C31 117.2(6) . . ?
C43 N13 Fe2 115.2(5) . . ?
C43 N13 C40 116.8(6) . . ?
C40 N13 Fe2 128.0(4) . . ?
C24 N10 Fe2 127.0(5) . . ?
C24 N10 C20 117.1(7) . . ?
C20 N10 Fe2 115.8(5) . . ?
C64 N15 Fe2 126.2(5) . . ?
C67 N15 Fe2 117.1(5) . . ?
C67 N15 C64 116.5(6) . . ?
C68 N14 Fe2 115.2(5) . . ?
C72 N14 Fe2 127.6(6) . . ?
C72 N14 C68 117.2(7) . . ?
C53 N5 Fe1 115.5(5) . . ?
C49 N5 Fe1 127.4(5) . . ?
C49 N5 C53 117.0(6) . . ?
H9A N9 H9B 120.0 . . ?
C54 N9 H9A 120.0 . . ?
C54 N9 H9B 120.0 . . ?
C29 N3 Fe1 116.0(5) . . ?
C25 N3 Fe1 127.5(5) . . ?
C25 N3 C29 116.6(7) . . ?
C5 N1 Fe1 115.3(5) . . ?
C1 N1 Fe1 127.0(6) . . ?
C1 N1 C5 117.7(7) . . ?
C19 N11 Fe2 115.1(5) . . ?
C19 N11 C16 115.4(7) . . ?
C16 N11 Fe2 129.5(5) . . ?
C44 N12 Fe2 115.3(5) . . ?
C44 N12 C48 117.1(7) . . ?
C48 N12 Fe2 127.6(6) . . ?
H18A N18 H18B 120.0 . . ?
C43 N18 H18A 120.0 . . ?
C43 N18 H18B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C6 N7 H7A 120.0 . . ?
C6 N7 H7B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
C67 N17 H17A 120.0 . . ?
C67 N17 H17B 120.0 . . ?
C32 C31 N4 121.3(6) . . ?
C36 C31 N4 119.9(6) . . ?
C36 C31 C32 118.8(7) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(7) . . ?
C57 C56 H56 119.7 . . ?
N13 C43 N18 126.1(7) . . ?
N13 C43 C44 114.5(6) . . ?
N18 C43 C44 119.4(7) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.5(7) . . ?
C39 C40 N13 121.4(6) . . ?
C39 C40 C41 119.2(6) . . ?
C41 C40 N13 119.4(6) . . ?
C56 C55 N6 120.1(6) . . ?
C56 C55 C60 119.7(7) . . ?
C60 C55 N6 120.2(6) . . ?
C31 C32 C33 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
O2 C34 C35 122.4(6) . . ?
C33 C34 O2 117.2(6) . . ?
C33 C34 C35 120.3(6) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(6) . . ?
N5 C53 C54 112.5(6) . . ?
N5 C53 C52 122.6(7) . . ?
C52 C53 C54 124.9(7) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 118.9(7) . . ?
C58 C57 H57 120.5 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
N6 C54 N9 126.0(7) . . ?
N6 C54 C53 115.6(6) . . ?
N9 C54 C53 118.3(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.5(6) . . ?
C62 C61 O3 117.8(6) . . ?
C66 C61 O3 121.7(7) . . ?
C66 C61 C62 120.4(7) . . ?
C38 C37 O2 119.6(6) . . ?
C38 C37 C42 121.3(7) . . ?
C42 C37 O2 119.0(7) . . ?
N2 C6 N7 126.1(8) . . ?
N2 C6 C5 115.0(7) . . ?
N7 C6 C5 118.9(7) . . ?
C55 C60 H60 120.1 . . ?
C55 C60 C59 119.9(7) . . ?
C59 C60 H60 120.1 . . ?
N14 C68 C67 112.8(7) . . ?
N14 C68 C69 123.1(7) . . ?
C69 C68 C67 124.1(7) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C53 C52 H52 120.5 . . ?
C51 C52 C53 118.9(7) . . ?
C51 C52 H52 120.5 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.5(7) . . ?
N12 C44 C43 114.1(6) . . ?
N12 C44 C45 122.5(7) . . ?
C45 C44 C43 123.4(7) . . ?
C31 C36 H36 119.1 . . ?
C31 C36 C35 121.8(7) . . ?
C35 C36 H36 119.1 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 119.9(7) . . ?
C63 C62 H62 120.0 . . ?
C57 C58 O3 117.8(6) . . ?
C59 C58 O3 120.9(7) . . ?
C59 C58 C57 121.3(7) . . ?
C63 C64 N15 120.8(7) . . ?
C63 C64 C65 119.2(7) . . ?
C65 C64 N15 119.9(7) . . ?
C9 C10 O1 119.4(6) . . ?
C9 C10 C11 120.5(7) . . ?
C11 C10 O1 120.1(7) . . ?
N15 C67 N17 127.1(7) . . ?
N15 C67 C68 114.5(7) . . ?
N17 C67 C68 118.3(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 H35 120.5 . . ?
H16A N16 H16B 120.0 . . ?
C19 N16 H16A 120.0 . . ?
C19 N16 H16B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C30 N8 H8A 120.0 . . ?
C30 N8 H8B 120.0 . . ?
N10 C24 H24 119.1 . . ?
N10 C24 C23 121.9(7) . . ?
C23 C24 H24 119.1 . . ?
C8 C7 N2 121.6(6) . . ?
C8 C7 C12 118.3(7) . . ?
C12 C7 N2 120.1(6) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C13 C18 C17 119.4(7) . . ?
N1 C5 C6 113.8(7) . . ?
N1 C5 C4 121.9(8) . . ?
C4 C5 C6 124.3(8) . . ?
N3 C29 C30 112.3(7) . . ?
N3 C29 C28 123.3(7) . . ?
C28 C29 C30 124.4(7) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(7) . . ?
C11 C12 H12 119.9 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C60 C59 H59 120.3 . . ?
C58 C59 C60 119.5(7) . . ?
C58 C59 H59 120.3 . . ?
N5 C49 H49 118.5 . . ?
N5 C49 C50 122.9(7) . . ?
C50 C49 H49 118.5 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.5(7) . . ?
C22 C23 H23 120.2 . . ?
N3 C25 H25 118.7 . . ?
N3 C25 C26 122.6(7) . . ?
C26 C25 H25 118.7 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
N14 C72 H72 118.6 . . ?
N14 C72 C71 122.9(8) . . ?
C71 C72 H72 118.6 . . ?
C37 C42 C41 118.9(7) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17 119.7 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(7) . . ?
C51 C50 H50 120.4 . . ?
C61 C66 H66 120.2 . . ?
C61 C66 C65 119.7(7) . . ?
C65 C66 H66 120.2 . . ?
N10 C20 C19 112.3(7) . . ?
N10 C20 C21 122.1(7) . . ?
C21 C20 C19 125.6(8) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(7) . . ?
C66 C65 H65 119.9 . . ?
N11 C19 N16 126.4(8) . . ?
N11 C19 C20 115.8(7) . . ?
N16 C19 C20 117.7(8) . . ?
N4 C30 N8 125.2(7) . . ?
N4 C30 C29 115.3(6) . . ?
N8 C30 C29 119.5(7) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 C68 118.3(8) . . ?
C70 C69 H69 120.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11 119.6 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
O1 C13 C14 120.8(7) . . ?
C18 C13 O1 119.2(7) . . ?
C18 C13 C14 120.0(7) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.4(8) . . ?
C27 C28 H28 120.3 . . ?
C17 C16 N11 120.8(7) . . ?
C15 C16 N11 120.9(7) . . ?
C15 C16 C17 118.3(7) . . ?
C52 C51 C50 119.5(7) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(10) . . ?
C2 C1 H1 117.9 . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.2(8) . . ?
C71 C70 H70 120.4 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.2(9) . . ?
C3 C4 H4 120.9 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(8) . . ?
C46 C45 H45 120.4 . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.0(8) . . ?
C47 C46 H46 120.5 . . ?
N12 C48 H48 118.2 . . ?
N12 C48 C47 123.6(8) . . ?
C47 C48 H48 118.2 . . ?
C72 C71 C70 119.3(8) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C26 C27 C28 118.4(8) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.9(9) . . ?
C3 C2 H2 121.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(8) . . ?
C15 C14 H14 120.5 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(8) . . ?
C48 C47 H47 120.7 . . ?
C16 C15 C14 122.6(8) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
O10 Cl2A O1AA 117.1(6) . . ?
O8A Cl2A O10 127.3(11) . . ?
O8A Cl2A O1AA 115.3(10) . . ?
O9A Cl2A O10 89.1(10) . . ?
O9A Cl2A O8A 110.3(11) . . ?
O9A Cl2A O1AA 72.9(10) . . ?

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 N6 C55 C56 -67.0(8) . . . . ?
Fe1 N6 C55 C60 111.9(7) . . . . ?
Fe1 N6 C54 N9 177.0(6) . . . . ?
Fe1 N6 C54 C53 0.2(8) . . . . ?
Fe1 N2 C6 N7 -177.1(6) . . . . ?
Fe1 N2 C6 C5 1.6(8) . . . . ?
Fe1 N2 C7 C8 -69.2(8) . . . . ?
Fe1 N2 C7 C12 109.2(7) . . . . ?
Fe1 N4 C31 C32 -79.9(8) . . . . ?
Fe1 N4 C31 C36 101.1(7) . . . . ?
Fe1 N4 C30 N8 173.8(7) . . . . ?
Fe1 N4 C30 C29 -7.6(9) . . . . ?
Fe1 N5 C53 C54 -2.7(7) . . . . ?
Fe1 N5 C53 C52 176.4(6) . . . . ?
Fe1 N5 C49 C50 -175.9(6) . . . . ?
Fe1 N3 C29 C30 2.8(9) . . . . ?
Fe1 N3 C29 C28 -179.1(7) . . . . ?
Fe1 N3 C25 C26 179.0(6) . . . . ?
Fe1 N1 C5 C6 2.0(8) . . . . ?
Fe1 N1 C5 C4 -178.2(6) . . . . ?
Fe1 N1 C1 C2 178.9(7) . . . . ?
Fe2 N13 C43 N18 176.2(6) . . . . ?
Fe2 N13 C43 C44 -3.8(8) . . . . ?
Fe2 N13 C40 C39 -67.1(9) . . . . ?
Fe2 N13 C40 C41 113.1(7) . . . . ?
Fe2 N10 C24 C23 173.9(6) . . . . ?
Fe2 N10 C20 C19 7.4(8) . . . . ?
Fe2 N10 C20 C21 -173.8(6) . . . . ?
Fe2 N15 C64 C63 -73.6(8) . . . . ?
Fe2 N15 C64 C65 109.6(7) . . . . ?
Fe2 N15 C67 N17 179.7(6) . . . . ?
Fe2 N15 C67 C68 -3.1(9) . . . . ?
Fe2 N14 C68 C67 0.3(8) . . . . ?
Fe2 N14 C68 C69 177.8(6) . . . . ?
Fe2 N14 C72 C71 -178.2(7) . . . . ?
Fe2 N11 C19 N16 -179.1(8) . . . . ?
Fe2 N11 C19 C20 -1.3(9) . . . . ?
Fe2 N11 C16 C17 -78.7(9) . . . . ?
Fe2 N11 C16 C15 101.7(9) . . . . ?
Fe2 N12 C44 C43 -0.4(8) . . . . ?
Fe2 N12 C44 C45 178.6(6) . . . . ?
Fe2 N12 C48 C47 -179.9(7) . . . . ?
O2 C34 C35 C36 -176.6(7) . . . . ?
O2 C37 C42 C41 178.1(7) . . . . ?
O3 C61 C62 C63 178.3(6) . . . . ?
O3 C61 C66 C65 -179.6(7) . . . . ?
O3 C58 C59 C60 179.2(7) . . . . ?
O1 C10 C11 C12 177.9(7) . . . . ?
O1 C13 C14 C15 -177.4(9) . . . . ?
N6 C55 C60 C59 -178.8(7) . . . . ?
N2 C6 C5 N1 -2.4(9) . . . . ?
N2 C6 C5 C4 177.8(7) . . . . ?
N2 C7 C12 C11 -177.8(7) . . . . ?
N4 C31 C32 C33 180.0(6) . . . . ?
N4 C31 C36 C35 179.3(7) . . . . ?
N13 C43 C44 N12 2.8(10) . . . . ?
N13 C43 C44 C45 -176.2(7) . . . . ?
N13 C40 C39 C38 176.8(6) . . . . ?
N13 C40 C41 C42 -179.2(7) . . . . ?
N10 C24 C23 C22 0.4(12) . . . . ?
N10 C20 C19 N11 -3.9(10) . . . . ?
N10 C20 C19 N16 174.1(8) . . . . ?
N10 C20 C21 C22 -1.1(12) . . . . ?
N15 C64 C65 C66 -179.6(7) . . . . ?
N14 C68 C67 N15 1.8(10) . . . . ?
N14 C68 C67 N17 179.3(7) . . . . ?
N14 C68 C69 C70 1.1(12) . . . . ?
N14 C72 C71 C70 -0.2(14) . . . . ?
N5 C53 C54 N6 1.6(9) . . . . ?
N5 C53 C54 N9 -175.4(6) . . . . ?
N5 C53 C52 C51 0.3(11) . . . . ?
N5 C49 C50 C51 -0.4(12) . . . . ?
N3 C29 C30 N4 3.2(10) . . . . ?
N3 C29 C30 N8 -178.1(8) . . . . ?
N3 C29 C28 C27 0.5(13) . . . . ?
N3 C25 C26 C27 -0.4(13) . . . . ?
N1 C5 C4 C3 -0.8(12) . . . . ?
N1 C1 C2 C3 -0.8(14) . . . . ?
N11 C16 C15 C14 177.8(9) . . . . ?
N12 C44 C45 C46 0.6(13) . . . . ?
N12 C48 C47 C46 2.0(14) . . . . ?
N18 C43 C44 N12 -177.2(7) . . . . ?
N18 C43 C44 C45 3.8(12) . . . . ?
N7 C6 C5 N1 176.4(6) . . . . ?
N7 C6 C5 C4 -3.4(11) . . . . ?
C31 N4 C30 N8 -0.9(12) . . . . ?
C31 N4 C30 C29 177.7(6) . . . . ?
C31 C36 C35 C34 0.5(12) . . . . ?
C56 C55 C60 C59 0.0(11) . . . . ?
C56 C57 C58 O3 178.4(6) . . . . ?
C56 C57 C58 C59 1.5(11) . . . . ?
C43 N13 C40 C39 115.2(8) . . . . ?
C43 N13 C40 C41 -64.7(9) . . . . ?
C43 C44 C45 C46 179.6(8) . . . . ?
C33 C34 C35 C36 -0.3(12) . . . . ?
C40 N13 C43 N18 -5.8(11) . . . . ?
C40 N13 C43 C44 174.2(6) . . . . ?
C40 C41 C42 C37 3.0(12) . . . . ?
C55 N6 C54 N9 -3.0(11) . . . . ?
C55 N6 C54 C53 -179.8(6) . . . . ?
C55 C56 C57 C58 1.8(10) . . . . ?
C55 C60 C59 C58 3.2(11) . . . . ?
C32 C31 C36 C35 0.2(12) . . . . ?
C32 C33 C34 O2 176.0(6) . . . . ?
C32 C33 C34 C35 -0.4(11) . . . . ?
C34 O2 C37 C38 122.0(7) . . . . ?
C34 O2 C37 C42 -60.7(9) . . . . ?
C34 C33 C32 C31 1.1(10) . . . . ?
C38 C37 C42 C41 -4.7(11) . . . . ?
C53 N5 C49 C50 0.8(11) . . . . ?
C53 C52 C51 C50 0.1(11) . . . . ?
C57 C56 C55 N6 176.3(6) . . . . ?
C57 C56 C55 C60 -2.6(10) . . . . ?
C57 C58 C59 C60 -4.0(11) . . . . ?
C39 C40 C41 C42 1.0(11) . . . . ?
C39 C38 C37 O2 179.6(6) . . . . ?
C39 C38 C37 C42 2.4(11) . . . . ?
C54 N6 C55 C56 113.0(8) . . . . ?
C54 N6 C55 C60 -68.2(9) . . . . ?
C54 C53 C52 C51 179.3(7) . . . . ?
C9 C8 C7 N2 176.1(6) . . . . ?
C9 C8 C7 C12 -2.4(10) . . . . ?
C9 C10 C11 C12 -1.0(12) . . . . ?
C61 O3 C58 C57 131.3(7) . . . . ?
C61 O3 C58 C59 -51.8(9) . . . . ?
C61 C66 C65 C64 0.5(12) . . . . ?
C37 O2 C34 C33 154.9(6) . . . . ?
C37 O2 C34 C35 -28.8(10) . . . . ?
C37 C38 C39 C40 1.6(10) . . . . ?
C6 N2 C7 C8 116.2(8) . . . . ?
C6 N2 C7 C12 -65.3(9) . . . . ?
C6 C5 C4 C3 179.0(7) . . . . ?
C68 N14 C72 C71 1.3(12) . . . . ?
C68 C69 C70 C71 0.1(13) . . . . ?
C8 C9 C10 O1 -179.6(6) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C8 C7 C12 C11 0.7(11) . . . . ?
C52 C53 C54 N6 -177.5(7) . . . . ?
C52 C53 C54 N9 5.5(11) . . . . ?
C63 C64 C65 C66 3.5(12) . . . . ?
C44 N12 C48 C47 -0.4(13) . . . . ?
C44 C45 C46 C47 1.0(14) . . . . ?
C36 C31 C32 C33 -0.9(10) . . . . ?
C62 C61 C66 C65 -3.1(12) . . . . ?
C62 C63 C64 N15 178.2(7) . . . . ?
C62 C63 C64 C65 -5.0(11) . . . . ?
C58 O3 C61 C62 141.6(7) . . . . ?
C58 O3 C61 C66 -41.9(10) . . . . ?
C64 N15 C67 N17 5.1(12) . . . . ?
C64 N15 C67 C68 -177.7(6) . . . . ?
C64 C63 C62 C61 2.4(11) . . . . ?
C10 O1 C13 C18 144.2(7) . . . . ?
C10 O1 C13 C14 -37.9(11) . . . . ?
C10 C9 C8 C7 2.4(11) . . . . ?
C67 N15 C64 C63 100.4(9) . . . . ?
C67 N15 C64 C65 -76.4(9) . . . . ?
C67 C68 C69 C70 178.3(8) . . . . ?
C24 N10 C20 C19 -174.6(7) . . . . ?
C24 N10 C20 C21 4.2(11) . . . . ?
C7 N2 C6 N7 -1.8(11) . . . . ?
C7 N2 C6 C5 176.9(6) . . . . ?
C7 C12 C11 C10 1.0(12) . . . . ?
C18 C17 C16 N11 -177.7(7) . . . . ?
C18 C17 C16 C15 1.9(12) . . . . ?
C18 C13 C14 C15 0.5(14) . . . . ?
C5 N1 C1 C2 0.2(12) . . . . ?
C5 C4 C3 C2 0.2(13) . . . . ?
C29 N3 C25 C26 -0.5(11) . . . . ?
C29 C28 C27 C26 -1.4(14) . . . . ?
C49 N5 C53 C54 -179.8(6) . . . . ?
C49 N5 C53 C52 -0.7(10) . . . . ?
C49 C50 C51 C52 0.0(12) . . . . ?
C23 C22 C21 C20 -2.5(12) . . . . ?
C25 N3 C29 C30 -177.7(7) . . . . ?
C25 N3 C29 C28 0.4(12) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C41 C40 C39 C38 -3.3(10) . . . . ?
C72 N14 C68 C67 -179.3(7) . . . . ?
C72 N14 C68 C69 -1.8(11) . . . . ?
C17 C18 C13 O1 177.7(7) . . . . ?
C17 C18 C13 C14 -0.3(13) . . . . ?
C17 C16 C15 C14 -1.7(15) . . . . ?
C66 C61 C62 C63 1.7(11) . . . . ?
C20 N10 C24 C23 -3.8(11) . . . . ?
C19 N11 C16 C17 101.4(9) . . . . ?
C19 N11 C16 C15 -78.2(10) . . . . ?
C19 C20 C21 C22 177.5(8) . . . . ?
C30 N4 C31 C32 94.1(8) . . . . ?
C30 N4 C31 C36 -84.9(9) . . . . ?
C30 C29 C28 C27 178.4(8) . . . . ?
C69 C68 C67 N15 -175.7(7) . . . . ?
C69 C68 C67 N17 1.9(11) . . . . ?
C69 C70 C71 C72 -0.6(14) . . . . ?
C13 O1 C10 C9 132.9(7) . . . . ?
C13 O1 C10 C11 -46.0(10) . . . . ?
C13 C18 C17 C16 -1.0(12) . . . . ?
C13 C14 C15 C16 0.6(16) . . . . ?
C28 C29 C30 N4 -174.9(8) . . . . ?
C28 C29 C30 N8 3.8(13) . . . . ?
C16 N11 C19 N16 0.8(13) . . . . ?
C16 N11 C19 C20 178.6(7) . . . . ?
C1 N1 C5 C6 -179.1(7) . . . . ?
C1 N1 C5 C4 0.7(11) . . . . ?
C1 C2 C3 C4 0.6(14) . . . . ?
C45 C46 C47 C48 -2.2(14) . . . . ?
C21 C22 C23 C24 2.8(12) . . . . ?
C21 C20 C19 N11 177.4(8) . . . . ?
C21 C20 C19 N16 -4.6(13) . . . . ?
C48 N12 C44 C43 180.0(7) . . . . ?
C48 N12 C44 C45 -0.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.082 -0.029 0.035 10.6 5.5 '0.35 methanol'
2 -0.082 0.029 0.965 10.6 5.5 '0.35 methanol'
3 -0.082 0.471 0.465 10.6 5.5 '0.35 methanol'
4 0.082 0.529 0.535 10.6 5.5 '0.35 methanol'

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2c_a
_database_code_depnum_ccdc_archive 'CCDC 2205321'
loop_
_audit_author_name
_audit_author_address
'DIBYA JYOTI MONDAL '
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H59 Fe2 N18 O3, 2.5(C F3 O3 S), C0.5 F1.5 O2.5 S0.5, H2 O, 3.5(O), [+ solvents]'
_chemical_formula_sum            'C76 H59 F9 Fe2 N18 O18 S3'
_chemical_formula_weight         1891.29
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.197(2)
_cell_length_b                   14.3395(9)
_cell_length_c                   39.517(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.422(2)
_cell_angle_gamma                90
_cell_volume                     18275(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    294.00
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            88841
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.783
_diffrn_reflns_theta_max         24.783
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      294.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9492
_reflns_number_total             15552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         15552
_refine_ls_number_restraints     751
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.257
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C78-F14 = C78-F16 = C78-F17
 1.33 with sigma of 0.02
 C78-S3
 1.82 with sigma of 0.02
 S3-O15 = S3-O14 = S3-O17
 1.44 with sigma of 0.02
 C74-F4 = C74-F5 = C74-F6
 1.33 with sigma of 0.02
 C74-S1
 1.82 with sigma of 0.02
 S1-O21 = S1-O19 = S1-O20
 1.44 with sigma of 0.02
 C75-F11 = C75-F9 = C75-F8
 1.33 with sigma of 0.02
 C75-S5
 1.82 with sigma of 0.02
 S5-O27 = S5-O29 = S5-O26
 1.44 with sigma of 0.02
 S2-O23 = S2-O22 = S2-O24
 1.44 with sigma of 0.02
 C73-S2
 1.82 with sigma of 0.02
 C73-F3 = C73-F2 = C73-F1
 1.33 with sigma of 0.02
 C78-O15
 2.58 with sigma of 0.04
 C78-O17
 2.57 with sigma of 0.04
 C78-O14
 2.56 with sigma of 0.04
 C74-O19
 2.56 with sigma of 0.04
 C74-O21
 2.58 with sigma of 0.04
 C74-O20
 2.57 with sigma of 0.04
 C75-O29
 2.56 with sigma of 0.04
 C75-O26
 2.57 with sigma of 0.04
 C75-O27
 2.58 with sigma of 0.04
 C73-O24
 2.57 with sigma of 0.04
 C73-O22
 2.56 with sigma of 0.04
 C73-O23
 2.58 with sigma of 0.04
 C78-F14 \\sim C78-F16 \\sim C78-F17
 with sigma of 0.02
 F14-F16 \\sim F16-F17 \\sim F17-F14
 with sigma of 0.04
 S3-F14 \\sim S3-F16 \\sim S3-F17
 with sigma of 0.04
 S3-O15 \\sim S3-O14 \\sim S3-O17
 with sigma of 0.02
 O15-O14 \\sim O14-O17 \\sim O15-O17
 with sigma of 0.04
 C78-O15 \\sim C78-O14 \\sim C78-O17
 with sigma of 0.04
 F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.04
 C74-F4 \\sim C74-F5 \\sim C74-F6
 with sigma of 0.02
 S1-O21 \\sim S1-O19 \\sim S1-O20
 with sigma of 0.02
 O21-O19 \\sim O19-O20 \\sim O21-O20
 with sigma of 0.04
 C74-O21 \\sim C74-O19 \\sim C74-O20
 with sigma of 0.04
 S1-F4 \\sim S1-F5 \\sim S1-F6
 with sigma of 0.04
 F11-F9 \\sim F9-F8 \\sim F8-F11
 with sigma of 0.04
 C75-F11 \\sim C75-F9 \\sim C75-F8
 with sigma of 0.02
 O27-O29 \\sim O29-O26 \\sim O27-O26
 with sigma of 0.04
 S5-F11 \\sim S5-F9 \\sim S5-F8
 with sigma of 0.04
 S5-O27 \\sim S5-O29 \\sim S5-O26
 with sigma of 0.02
 C75-O27 \\sim C75-O29 \\sim C75-O26
 with sigma of 0.04
 S2-F3 \\sim S2-F2 \\sim S2-F1
 with sigma of 0.04
 S2-O23 \\sim S2-O22 \\sim S2-O24
 with sigma of 0.02
 C73-F3 \\sim C73-F2 \\sim C73-F1
 with sigma of 0.02
 C73-O23 \\sim C73-O22 \\sim C73-O24
 with sigma of 0.04
 F3-F2 \\sim F2-F1 \\sim F1-F3
 with sigma of 0.04
 O23-O22 \\sim O22-O24 \\sim O23-O24
 with sigma of 0.04
 S5-O26 \\sim S6-O25
 with sigma of 0.02
 F11-F9 \\sim F12-F10
 with sigma of 0.04
 C75-F9 \\sim C76-F10
 with sigma of 0.02
 F11-F8 \\sim F12-F7
 with sigma of 0.04
 F11-S5 \\sim F12-S6
 with sigma of 0.04
 C75-O26 \\sim C76-O25
 with sigma of 0.04
 C75-S5 \\sim C76-S6
 with sigma of 0.02
 F9-F8 \\sim F10-F7
 with sigma of 0.04
 C75-F11 \\sim C76-F12
 with sigma of 0.02
 F9-S5 \\sim F10-S6
 with sigma of 0.04
 C75-O27 \\sim C76-O27
 with sigma of 0.04
 C75-F8 \\sim C76-F7
 with sigma of 0.02
 F8-S5 \\sim F7-S6
 with sigma of 0.04
 S5-O29 \\sim S6-O28
 with sigma of 0.02
 O27-O29 \\sim O27-O28
 with sigma of 0.04
 O27-O26 \\sim O27-O25
 with sigma of 0.04
 C75-O29 \\sim C76-O28
 with sigma of 0.04
 O29-O26 \\sim O28-O25
 with sigma of 0.04
 S5-O27 \\sim S6-O27
 with sigma of 0.02
 C78-O17 \\sim C77-O18
 with sigma of 0.04
 C78-F17 \\sim C77-F18
 with sigma of 0.02
 S3-O14 \\sim S4-O13
 with sigma of 0.02
 F14-F16 \\sim F13-F15
 with sigma of 0.04
 F14-F17 \\sim F13-F18
 with sigma of 0.04
 F14-S3 \\sim F13-S4
 with sigma of 0.04
 F16-F17 \\sim F15-F18
 with sigma of 0.04
 F16-S3 \\sim F15-S4
 with sigma of 0.04
 C78-O15 \\sim C77-O16
 with sigma of 0.04
 F17-S3 \\sim F18-S4
 with sigma of 0.04
 C78-F16 \\sim C77-F15
 with sigma of 0.02
 C78-S3 \\sim C77-S4
 with sigma of 0.02
 C78-F14 \\sim C77-F13
 with sigma of 0.02
 O15-O14 \\sim O16-O13
 with sigma of 0.04
 S3-O17 \\sim S4-O18
 with sigma of 0.02
 O15-O17 \\sim O16-O18
 with sigma of 0.04
 O14-O17 \\sim O13-O18
 with sigma of 0.04
 C78-O14 \\sim C77-O13
 with sigma of 0.04
 S3-O15 \\sim S4-O16
 with sigma of 0.02
 O2-C79 \\sim O1-C80
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C78 \\sim F14 \\sim F16 \\sim F17 \\sim S3 \\sim O15 \\sim O14 \\sim O17:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C74 \\sim F4 \\sim F5 \\sim F6 \\sim S1 \\sim O21 \\sim O19 \\sim O20: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C75 \\sim F11 \\sim F9 \\sim F8 \\sim S5 \\sim O27 \\sim O29 \\sim O26: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C73 \\sim F3 \\sim F2 \\sim F1 \\sim S2 \\sim O23 \\sim O22 \\sim O24: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C78, F14, F16, F17, S3, O15, O14, O17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, F4, F5, F6, S1, O21, O19, O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, F3, F2, F1, S2, O23, O22, O24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, F11, F9, F8, S5, O27, O29, O26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S5, C75, F11, F9, F8, O27, O29, O26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, O27, S6, O28, O25, F12, F10, F7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F18, F15, C77, F13, S4, O16, O13, O18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F16, C78, F14, F17, S3, O15, O14, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S6)=Sof(C76)=Sof(F12)=Sof(F10)=Sof(F7)=Sof(O28)=Sof(O25)=1-FVAR(1)
 Sof(C75)=Sof(F11)=Sof(F9)=Sof(F8)=Sof(S5)=Sof(O29)=Sof(O26)=FVAR(1)
 Sof(F15)=Sof(C77)=Sof(F13)=Sof(F18)=Sof(S4)=Sof(O16)=Sof(O13)=Sof(O18)=1-
 FVAR(2)
 Sof(C78)=Sof(F14)=Sof(F16)=Sof(F17)=Sof(S3)=Sof(O15)=Sof(O14)=Sof(O17)=FVAR(2)
 Fixed Sof: C74(0.5) F4(0.5) F5(0.5) F6(0.5) S1(0.5) O21(0.5) O19(0.5)
 O20(0.5) C73(0.5) F3(0.5) F2(0.5) F1(0.5) S2(0.5) O23(0.5) O22(0.5) O24(0.5)
 O2(0.5) O12(0.5) C79(0.5) O1(0.5) C80(0.5) O7(0.5)
5.a Rotating group:
 N18(H18A,H18B), N1(H1A,H1B), N4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C60(H60), C15(H15), C32(H32), C33(H33), C63(H63), C14(H14),
 C57(H57), C38(H38), C11(H11), C35(H35), C56(H56), C41(H41), C12(H12), C59(H59),
  C39(H39), C62(H62), C65(H65), C42(H42), C66(H66), C69(H69), C9(H9), C45(H45),
 C72(H72), C47(H47), C8(H8), C71(H71), C46(H46), C25(H25), C24(H24), C70(H70),
 C17(H17), C49(H49), C23(H23), C18(H18), C28(H28), C51(H51), C50(H50), C26(H26),
  C21(H21), C48(H48), C22(H22), C52(H52), C4(H4), C27(H27), C1(H1), C2(H2)
5.c X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N15(H15A,H15B), N10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.39720(3) 0.33928(6) 0.50380(2) 0.0547(3) Uani 1 1 d . . . . .
Fe1 Fe 0.34320(3) 0.21862(6) 0.20949(2) 0.0588(3) Uani 1 1 d . . . . .
O11 O 0.27903(14) 0.4816(3) 0.33080(11) 0.0679(12) Uani 1 1 d . . . . .
O9 O 0.49244(13) 0.3564(4) 0.37132(12) 0.0762(14) Uani 1 1 d . . . . .
N2 N 0.41787(15) 0.4326(3) 0.47486(13) 0.0566(12) Uani 1 1 d . . . . .
N14 N 0.34684(16) 0.3540(3) 0.22855(13) 0.0575(12) Uani 1 1 d . . . . .
O10 O 0.3430(2) 0.0013(3) 0.36750(14) 0.0953(18) Uani 1 1 d . . . . .
N5 N 0.41926(16) 0.2224(3) 0.48790(14) 0.0592(13) Uani 1 1 d . . . . .
N12 N 0.30171(18) 0.1697(4) 0.23279(16) 0.0672(14) Uani 1 1 d . . . . .
N3 N 0.38319(17) 0.4581(4) 0.52269(14) 0.0638(13) Uani 1 1 d . . . . .
N9 N 0.37136(17) 0.2566(4) 0.53196(15) 0.0626(13) Uani 1 1 d . . . . .
C40 C 0.32941(18) 0.3867(4) 0.25449(15) 0.0528(14) Uani 1 1 d . . . . .
N17 N 0.39767(15) 0.1727(4) 0.24627(14) 0.0592(13) Uani 1 1 d . . . . .
C31 C 0.32260(18) 0.3674(4) 0.43335(16) 0.0530(14) Uani 1 1 d . . . . .
C36 C 0.3166(2) 0.3125(4) 0.40336(17) 0.0633(16) Uani 1 1 d . . . . .
H36 H 0.322927 0.249291 0.406232 0.076 Uiso 1 1 calc R U . . .
C37 C 0.2958(2) 0.4479(4) 0.30564(17) 0.0586(15) Uani 1 1 d . . . . .
N16 N 0.34807(17) 0.0877(4) 0.19097(15) 0.0704(15) Uani 1 1 d . . . . .
N13 N 0.37686(18) 0.2828(4) 0.18218(15) 0.0733(15) Uani 1 1 d . . . . .
N8 N 0.33876(16) 0.3269(3) 0.46862(13) 0.0551(12) Uani 1 1 d . . . . .
N7 N 0.27586(18) 0.2492(5) 0.45876(16) 0.0788(16) Uani 1 1 d . . . . .
H7A H 0.264687 0.272884 0.437747 0.095 Uiso 1 1 calc R U . . .
H7B H 0.261955 0.211306 0.467236 0.095 Uiso 1 1 calc R U . . .
N6 N 0.45321(18) 0.3331(4) 0.54117(15) 0.0679(14) Uani 1 1 d . . . . .
C68 C 0.3925(2) 0.5370(4) 0.50847(17) 0.0630(16) Uani 1 1 d . . . . .
C60 C 0.44777(19) 0.2933(4) 0.27673(18) 0.0622(16) Uani 1 1 d . . . . .
H60 H 0.449668 0.312295 0.254818 0.075 Uiso 1 1 calc R U . . .
C15 C 0.36864(19) 0.1044(4) 0.45695(18) 0.0606(15) Uani 1 1 d . . . . .
H15 H 0.360418 0.098798 0.477048 0.073 Uiso 1 1 calc R U . . .
C58 C 0.46785(18) 0.3105(5) 0.33990(18) 0.0623(16) Uani 1 1 d . . . . .
C32 C 0.3134(2) 0.4606(4) 0.42864(17) 0.0617(16) Uani 1 1 d . . . . .
H32 H 0.316791 0.498613 0.448482 0.074 Uiso 1 1 calc R U . . .
C33 C 0.2989(2) 0.4988(4) 0.39398(18) 0.0666(17) Uani 1 1 d . . . . .
H33 H 0.292672 0.562037 0.390828 0.080 Uiso 1 1 calc R U . . .
C63 C 0.47688(19) 0.3805(5) 0.45783(17) 0.0629(16) Uani 1 1 d . . . . .
H63 H 0.491924 0.373104 0.482056 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3996(2) 0.1656(4) 0.45731(18) 0.0594(15) Uani 1 1 d . . . . .
C34 C 0.29382(19) 0.4424(4) 0.36478(17) 0.0575(15) Uani 1 1 d . . . . .
C14 C 0.3492(2) 0.0502(4) 0.42624(17) 0.0619(16) Uani 1 1 d . . . . .
H14 H 0.327984 0.009312 0.425862 0.074 Uiso 1 1 calc R U . . .
C57 C 0.4438(2) 0.2361(5) 0.34188(19) 0.0728(19) Uani 1 1 d . . . . .
H57 H 0.443022 0.215801 0.363978 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3144(2) 0.2711(4) 0.47801(17) 0.0587(15) Uani 1 1 d . . . . .
C64 C 0.43724(19) 0.4128(4) 0.44811(16) 0.0574(15) Uani 1 1 d . . . . .
C55 C 0.42256(17) 0.2198(4) 0.27798(16) 0.0551(14) Uani 1 1 d . . . . .
N18 N 0.4482(2) 0.0535(4) 0.25731(18) 0.0887(19) Uani 1 1 d . . . . .
H18A H 0.449862 0.028605 0.279453 0.106 Uiso 1 1 d R U . . .
H18B H 0.454752 0.005606 0.245033 0.106 Uiso 1 1 d R U . . .
C38 C 0.27047(19) 0.4313(4) 0.27145(18) 0.0655(17) Uani 1 1 d . . . . .
H38 H 0.242001 0.439850 0.265345 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3387(2) -0.0024(4) 0.30626(18) 0.0668(17) Uani 1 1 d . . . . .
H11 H 0.349559 -0.062525 0.309976 0.080 Uiso 1 1 calc R U . . .
C61 C 0.47314(18) 0.3743(5) 0.39679(17) 0.0614(16) Uani 1 1 d . . . . .
N1 N 0.42566(19) 0.5919(4) 0.46661(16) 0.0763(16) Uani 1 1 d . . . . .
H1A H 0.429949 0.581541 0.445288 0.092 Uiso 1 1 d R U . . .
H1B H 0.407169 0.639187 0.461655 0.092 Uiso 1 1 d R U . . .
C35 C 0.3018(2) 0.3488(4) 0.36970(18) 0.0690(18) Uani 1 1 d . . . . .
H35 H 0.297022 0.309926 0.349905 0.083 Uiso 1 1 calc R U . . .
C67 C 0.4128(2) 0.5190(5) 0.48124(17) 0.0631(16) Uani 1 1 d . . . . .
C56 C 0.4208(2) 0.1914(5) 0.31072(18) 0.0694(18) Uani 1 1 d . . . . .
H56 H 0.403882 0.141504 0.311847 0.083 Uiso 1 1 calc R U . . .
N15 N 0.3743(2) 0.5014(4) 0.22532(17) 0.089(2) Uani 1 1 d . . . . .
H15A H 0.365002 0.524442 0.241249 0.107 Uiso 1 1 calc R U . . .
H15B H 0.388183 0.535979 0.215586 0.107 Uiso 1 1 calc R U . . .
C41 C 0.3548(2) 0.4039(5) 0.28927(17) 0.0681(17) Uani 1 1 d . . . . .
H41 H 0.383233 0.394141 0.295614 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3286(2) 0.0386(4) 0.27280(19) 0.0665(17) Uani 1 1 d . . . . .
H12 H 0.332681 0.005902 0.253918 0.080 Uiso 1 1 calc R U . . .
C59 C 0.4702(2) 0.3390(5) 0.30759(18) 0.0645(16) Uani 1 1 d . . . . .
H59 H 0.486896 0.389267 0.306545 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2871(2) 0.4018(4) 0.24572(17) 0.0609(15) Uani 1 1 d . . . . .
H39 H 0.269742 0.391956 0.222284 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3617(2) 0.0580(4) 0.39735(19) 0.0724(19) Uani 1 1 d . . . . .
C62 C 0.49533(19) 0.3584(5) 0.43257(18) 0.0650(16) Uani 1 1 d . . . . .
H62 H 0.521944 0.333559 0.439462 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3126(2) 0.1271(4) 0.2672(2) 0.0685(18) Uani 1 1 d . . . . .
C65 C 0.41571(19) 0.4278(5) 0.41253(17) 0.0678(17) Uani 1 1 d . . . . .
H65 H 0.388738 0.450644 0.405646 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3381(2) 0.4360(5) 0.31504(18) 0.0731(19) Uani 1 1 d . . . . .
H42 H 0.355302 0.449102 0.338260 0.088 Uiso 1 1 calc R U . . .
C54 C 0.4114(2) 0.0922(5) 0.23909(18) 0.0655(17) Uani 1 1 d . . . . .
N11 N 0.2874(2) 0.2475(4) 0.17153(18) 0.0832(17) Uani 1 1 d . . . . .
C44 C 0.3846(2) 0.3753(5) 0.18898(17) 0.0679(17) Uani 1 1 d . . . . .
C43 C 0.3673(2) 0.4127(5) 0.21578(18) 0.0646(16) Uani 1 1 d . . . . .
C29 C 0.3325(2) 0.2295(4) 0.51434(18) 0.0630(17) Uani 1 1 d . . . . .
C53 C 0.3829(2) 0.0403(5) 0.20911(18) 0.0674(17) Uani 1 1 d . . . . .
N10 N 0.2318(2) 0.1655(5) 0.2279(2) 0.106(2) Uani 1 1 d . . . . .
H10A H 0.237226 0.139427 0.248551 0.128 Uiso 1 1 calc R U . . .
H10B H 0.206513 0.178035 0.215294 0.128 Uiso 1 1 calc R U . . .
C10 C 0.3327(3) 0.0458(4) 0.3336(2) 0.080(2) Uani 1 1 d . . . . .
C66 C 0.4337(2) 0.4093(5) 0.38707(18) 0.0722(18) Uani 1 1 d . . . . .
H66 H 0.419055 0.420557 0.363003 0.087 Uiso 1 1 calc R U . . .
N4 N 0.4735(2) 0.1141(4) 0.5058(2) 0.0919(19) Uani 1 1 d . . . . .
H4A H 0.456791 0.086261 0.486737 0.110 Uiso 1 1 d R U . . .
H4B H 0.496499 0.120202 0.500431 0.110 Uiso 1 1 d R U . . .
C69 C 0.3850(3) 0.6221(5) 0.5193(2) 0.084(2) Uani 1 1 d . . . . .
H69 H 0.392662 0.675105 0.509510 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4550(2) 0.1933(5) 0.5088(2) 0.0684(17) Uani 1 1 d . . . . .
C9 C 0.3171(3) 0.1332(5) 0.3283(2) 0.104(3) Uani 1 1 d . . . . .
H9 H 0.313771 0.165877 0.347456 0.125 Uiso 1 1 calc R U . . .
C45 C 0.4068(2) 0.4268(6) 0.17223(19) 0.080(2) Uani 1 1 d . . . . .
H45 H 0.410963 0.490277 0.176914 0.096 Uiso 1 1 calc R U . . .
C72 C 0.3646(3) 0.4672(5) 0.5477(2) 0.080(2) Uani 1 1 d . . . . .
H72 H 0.357332 0.413680 0.557538 0.096 Uiso 1 1 calc R U . . .
C47 C 0.4159(3) 0.2905(8) 0.1423(2) 0.103(3) Uani 1 1 d . . . . .
H47 H 0.426140 0.260278 0.126194 0.124 Uiso 1 1 calc R U . . .
C20 C 0.4752(2) 0.2543(5) 0.5406(2) 0.0700(18) Uani 1 1 d . . . . .
C6 C 0.2626(2) 0.1865(5) 0.2153(3) 0.083(2) Uani 1 1 d . . . . .
C8 C 0.3062(3) 0.1744(5) 0.2954(2) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.294687 0.233855 0.291928 0.114 Uiso 1 1 calc R U . . .
C71 C 0.3559(3) 0.5539(6) 0.5593(2) 0.088(2) Uani 1 1 d . . . . .
H71 H 0.343314 0.557773 0.576821 0.105 Uiso 1 1 calc R U . . .
C46 C 0.4228(3) 0.3846(8) 0.1488(2) 0.097(3) Uani 1 1 d . . . . .
H46 H 0.437930 0.418627 0.137432 0.116 Uiso 1 1 calc R U . . .
C25 C 0.3906(3) 0.2201(5) 0.5646(2) 0.080(2) Uani 1 1 d . . . . .
H25 H 0.417896 0.237420 0.576784 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4693(3) 0.3945(6) 0.5678(2) 0.087(2) Uani 1 1 d . . . . .
H24 H 0.455254 0.449951 0.568072 0.104 Uiso 1 1 calc R U . . .
C70 C 0.3656(3) 0.6310(6) 0.5454(3) 0.102(3) Uani 1 1 d . . . . .
H70 H 0.359803 0.689451 0.552765 0.122 Uiso 1 1 calc R U . . .
C17 C 0.4127(3) 0.1708(5) 0.4275(2) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.433860 0.211591 0.427619 0.101 Uiso 1 1 calc R U . . .
C5 C 0.2534(2) 0.2308(5) 0.1797(2) 0.084(2) Uani 1 1 d . . . . .
C49 C 0.3188(2) 0.0441(6) 0.1642(2) 0.084(2) Uani 1 1 d . . . . .
H49 H 0.295013 0.076806 0.151323 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5070(3) 0.3765(7) 0.5955(2) 0.100(3) Uani 1 1 d . . . . .
H23 H 0.517080 0.418655 0.614238 0.119 Uiso 1 1 calc R U . . .
C18 C 0.3944(3) 0.1161(5) 0.3978(2) 0.103(3) Uani 1 1 d . . . . .
H18 H 0.403858 0.117958 0.378315 0.124 Uiso 1 1 calc R U . . .
C28 C 0.3116(3) 0.1658(5) 0.5286(2) 0.083(2) Uani 1 1 d . . . . .
H28 H 0.284599 0.147508 0.515830 0.100 Uiso 1 1 calc R U . . .
C51 C 0.3583(3) -0.0966(6) 0.1742(3) 0.102(3) Uani 1 1 d . . . . .
H51 H 0.361344 -0.158913 0.169001 0.122 Uiso 1 1 calc R U . . .
C50 C 0.3227(3) -0.0472(6) 0.1550(3) 0.101(3) Uani 1 1 d . . . . .
H50 H 0.301939 -0.075503 0.136360 0.121 Uiso 1 1 calc R U . . .
C26 C 0.3713(3) 0.1573(6) 0.5809(2) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.385032 0.134543 0.603834 0.111 Uiso 1 1 calc R U . . .
C21 C 0.5137(3) 0.2369(6) 0.5672(2) 0.093(2) Uani 1 1 d . . . . .
H21 H 0.528943 0.184061 0.565964 0.112 Uiso 1 1 calc R U . . .
C48 C 0.3940(3) 0.2420(6) 0.1598(2) 0.090(2) Uani 1 1 d . . . . .
H48 H 0.390798 0.178056 0.156073 0.108 Uiso 1 1 calc R U . . .
C22 C 0.5283(3) 0.2989(8) 0.5947(2) 0.101(3) Uani 1 1 d . . . . .
H22 H 0.553176 0.287085 0.612994 0.121 Uiso 1 1 calc R U . . .
C52 C 0.3890(3) -0.0515(5) 0.2010(2) 0.085(2) Uani 1 1 d . . . . .
H52 H 0.413486 -0.082274 0.213444 0.102 Uiso 1 1 calc R U . . .
C4 C 0.2142(3) 0.2539(8) 0.1577(3) 0.119(4) Uani 1 1 d . . . . .
H4 H 0.191154 0.239620 0.164238 0.143 Uiso 1 1 calc R U . . .
C27 C 0.3321(3) 0.1306(6) 0.5625(2) 0.097(3) Uani 1 1 d . . . . .
H27 H 0.318800 0.087951 0.572696 0.116 Uiso 1 1 calc R U . . .
C1 C 0.2813(3) 0.2879(7) 0.1388(3) 0.117(3) Uani 1 1 d . . . . .
H1 H 0.304067 0.296586 0.131204 0.140 Uiso 1 1 calc R U . . .
C3 C 0.2095(5) 0.2988(10) 0.1256(4) 0.147(6) Uani 1 1 d . . . . .
C2 C 0.2418(5) 0.3169(11) 0.1160(4) 0.156(5) Uani 1 1 d . . . . .
H2 H 0.238846 0.348261 0.094715 0.187 Uiso 1 1 calc R U . . .
C78 C 0.2137(5) 0.0704(11) 0.3640(6) 0.178(6) Uani 0.550(14) 1 d D U P A 1
F14 F 0.2125(7) 0.086(2) 0.3305(6) 0.270(11) Uani 0.550(14) 1 d D U P A 1
F16 F 0.1943(5) -0.0065(10) 0.3668(7) 0.229(9) Uani 0.550(14) 1 d D U P A 1
F17 F 0.2524(4) 0.0672(14) 0.3843(6) 0.184(7) Uani 0.550(14) 1 d D U P A 1
S3 S 0.1890(3) 0.1614(7) 0.3821(4) 0.137(4) Uani 0.550(14) 1 d D U P A 1
O15 O 0.2126(6) 0.2427(9) 0.3798(5) 0.131(6) Uani 0.550(14) 1 d D U P A 1
O14 O 0.1459(4) 0.1552(16) 0.3589(7) 0.208(9) Uani 0.550(14) 1 d D U P A 1
O17 O 0.1976(5) 0.1316(12) 0.4185(5) 0.171(6) Uani 0.550(14) 1 d D U P A 1
C74 C 0.5739(4) 0.1018(7) 0.4691(3) 0.110(4) Uani 0.5 1 d D U P . .
F4 F 0.5882(5) 0.1640(7) 0.4508(3) 0.148(5) Uani 0.5 1 d D U P . .
F5 F 0.5333(4) 0.0898(9) 0.4529(3) 0.150(4) Uani 0.5 1 d D U P . .
F6 F 0.5940(4) 0.0238(6) 0.4679(3) 0.134(4) Uani 0.5 1 d D U P . .
S1 S 0.58289(11) 0.1395(2) 0.51461(11) 0.0720(10) Uani 0.5 1 d D U P . .
O21 O 0.6252(3) 0.1515(9) 0.5308(3) 0.123(5) Uani 0.5 1 d D U P . .
O19 O 0.5610(3) 0.2252(5) 0.5096(3) 0.095(3) Uani 0.5 1 d D U P . .
O20 O 0.5634(3) 0.0671(5) 0.5292(3) 0.073(2) Uani 0.5 1 d D U P . .
C75 C 0.3889(7) 0.7646(13) 0.2715(6) 0.136(6) Uani 0.283(18) 1 d D U P B 1
F11 F 0.4164(11) 0.8321(19) 0.2815(10) 0.187(12) Uani 0.283(18) 1 d D U P B 1
F9 F 0.3537(8) 0.8133(12) 0.2594(6) 0.136(8) Uani 0.283(18) 1 d D U P B 1
F8 F 0.3919(10) 0.7360(17) 0.2412(7) 0.144(8) Uani 0.283(18) 1 d D U P B 1
S5 S 0.3886(5) 0.6838(12) 0.3043(5) 0.170(10) Uani 0.283(18) 1 d D U P B 1
O27 O 0.4210(2) 0.6164(6) 0.3158(2) 0.157(3) Uani 1 1 d D U . . .
O29 O 0.3859(12) 0.739(2) 0.3337(8) 0.148(9) Uani 0.283(18) 1 d D U P B 1
O26 O 0.3511(6) 0.633(2) 0.2875(9) 0.109(8) Uani 0.283(18) 1 d D U P B 1
C73 C 0.5064(4) 0.0025(10) 0.3728(4) 0.155(6) Uani 0.5 1 d D U P . .
F3 F 0.4686(4) -0.0172(12) 0.3489(4) 0.179(6) Uani 0.5 1 d D U P . .
F2 F 0.5074(6) 0.0906(11) 0.3854(5) 0.230(8) Uani 0.5 1 d D U P . .
F1 F 0.5227(5) -0.0619(9) 0.3983(4) 0.163(5) Uani 0.5 1 d D U P . .
S2 S 0.54244(14) 0.0061(4) 0.34829(15) 0.1116(17) Uani 0.5 1 d D U P . .
O23 O 0.5395(4) -0.0938(7) 0.3372(4) 0.159(6) Uani 0.5 1 d D U P . .
O22 O 0.5260(3) 0.0741(7) 0.3202(3) 0.100(3) Uani 0.5 1 d D U P . .
O24 O 0.5819(3) 0.0332(7) 0.3734(3) 0.089(3) Uani 0.5 1 d D U P . .
S6 S 0.38716(14) 0.6770(3) 0.30280(12) 0.092(2) Uani 0.717(18) 1 d D . P B 2
C76 C 0.4103(6) 0.7606(11) 0.2840(5) 0.177(5) Uani 0.717(18) 1 d D . P B 2
F12 F 0.4453(6) 0.7874(12) 0.3067(6) 0.280(8) Uani 0.717(18) 1 d D . P B 2
F10 F 0.3894(8) 0.8366(11) 0.2736(6) 0.247(9) Uani 0.717(18) 1 d D . P B 2
F7 F 0.4205(7) 0.7335(11) 0.2571(5) 0.218(6) Uani 0.717(18) 1 d D . P B 2
O28 O 0.3709(6) 0.7203(13) 0.3272(4) 0.179(6) Uani 0.717(18) 1 d D . P B 2
O25 O 0.3554(3) 0.6359(10) 0.2741(3) 0.115(4) Uani 0.717(18) 1 d D . P B 2
F15 F 0.2098(7) 0.0225(12) 0.3379(6) 0.180(8) Uani 0.450(14) 1 d D . P A 2
C77 C 0.2197(5) 0.1098(11) 0.3494(4) 0.110(4) Uani 0.450(14) 1 d D . P A 2
F13 F 0.2179(5) 0.1695(14) 0.3239(4) 0.159(6) Uani 0.450(14) 1 d D . P A 2
F18 F 0.2567(4) 0.1081(13) 0.3731(4) 0.116(5) Uani 0.450(14) 1 d D . P A 2
S4 S 0.1826(3) 0.1465(7) 0.3705(2) 0.084(3) Uani 0.450(14) 1 d D . P A 2
O16 O 0.2011(6) 0.2332(12) 0.3874(5) 0.109(5) Uani 0.450(14) 1 d D . P A 2
O13 O 0.1440(4) 0.1555(12) 0.3395(3) 0.091(4) Uani 0.450(14) 1 d D . P A 2
O18 O 0.1817(5) 0.0674(13) 0.3920(5) 0.138(6) Uani 0.450(14) 1 d D . P A 2
O5 O 0.4983(3) 0.5781(7) 0.1867(4) 0.209(5) Uani 1 1 d . . . . .
O8 O 0.500000 -0.1066(7) 0.250000 0.155(4) Uani 1 2 d S T P . .
O2 O 0.2552(6) 0.6551(14) 0.4725(6) 0.177(7) Uiso 0.5 1 d D . P C 1
O6 O 0.4355(5) 0.7045(13) 0.1573(5) 0.287(7) Uani 1 1 d . U . . .
O12 O 0.3987(10) -0.1496(19) 0.3861(8) 0.264(12) Uani 0.5 1 d . U P . .
C79 C 0.2612(8) 0.5509(17) 0.4851(7) 0.145(8) Uiso 0.5 1 d D . P C 1
O1 O 0.2409(15) 0.678(4) 0.5203(14) 0.43(3) Uiso 0.5 1 d D . P D 2
C80 C 0.1984(11) 0.622(2) 0.5088(9) 0.193(12) Uiso 0.5 1 d D . P D 2
O7 O 0.4599(16) -0.270(4) 0.1962(14) 0.38(2) Uani 0.5 1 d . U P . .
O4 O 0.500000 0.505(5) 0.250000 0.65(4) Uani 1 2 d S TU P . .
O3 O 0.1697(16) 0.621(3) 0.4365(12) 0.67(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.034(5) . y
Fe2 N5 2.022(5) . y
Fe2 N3 1.982(5) . y
Fe2 N9 2.020(5) . y
Fe2 N8 2.027(5) . y
Fe2 N6 1.994(6) . y
Fe1 N14 2.071(5) . y
Fe1 N12 2.055(6) . y
Fe1 N17 2.053(5) . y
Fe1 N16 2.042(6) . y
Fe1 N13 2.040(6) . y
Fe1 N11 2.040(7) . y
O11 C37 1.389(7) . ?
O11 C34 1.387(7) . ?
O9 C58 1.410(7) . ?
O9 C61 1.398(7) . ?
N2 C64 1.450(7) . ?
N2 C67 1.287(8) . ?
N14 C40 1.426(7) . ?
N14 C43 1.299(8) . ?
O10 C13 1.400(8) . ?
O10 C10 1.419(9) . ?
N5 C16 1.427(8) . ?
N5 C19 1.296(8) . ?
N12 C7 1.425(9) . ?
N12 C6 1.307(9) . ?
N3 C68 1.347(8) . ?
N3 C72 1.348(8) . ?
N9 C29 1.336(8) . ?
N9 C25 1.344(9) . ?
C40 C41 1.382(8) . ?
C40 C39 1.387(8) . ?
N17 C55 1.429(7) . ?
N17 C54 1.311(8) . ?
C31 C36 1.380(8) . ?
C31 N8 1.440(8) . ?
C31 C32 1.372(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.360(9) . ?
C37 C38 1.362(9) . ?
C37 C42 1.378(9) . ?
N16 C53 1.352(9) . ?
N16 C49 1.346(9) . ?
N13 C44 1.362(9) . ?
N13 C48 1.346(9) . ?
N8 C30 1.296(7) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C30 1.322(8) . ?
N6 C20 1.360(9) . ?
N6 C24 1.343(9) . ?
C68 C67 1.485(9) . ?
C68 C69 1.345(9) . ?
C60 H60 0.9300 . ?
C60 C55 1.374(8) . ?
C60 C59 1.371(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(8) . ?
C15 C14 1.408(9) . ?
C58 C57 1.364(9) . ?
C58 C59 1.368(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.404(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.361(9) . ?
C63 C62 1.384(9) . ?
C16 C17 1.395(9) . ?
C34 C35 1.371(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.351(9) . ?
C57 H57 0.9300 . ?
C57 C56 1.380(9) . ?
C30 C29 1.486(9) . ?
C64 C65 1.370(9) . ?
C55 C56 1.377(9) . ?
N18 H18A 0.9288 . ?
N18 H18B 0.9108 . ?
N18 C54 1.345(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(9) . ?
C11 C10 1.354(9) . ?
C61 C62 1.383(9) . ?
C61 C66 1.369(9) . ?
N1 H1A 0.9144 . ?
N1 H1B 0.9029 . ?
N1 C67 1.338(8) . ?
C35 H35 0.9300 . ?
C56 H56 0.9300 . ?
N15 H15A 0.8600 . ?
N15 H15B 0.8600 . ?
N15 C43 1.326(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.402(9) . ?
C12 H12 0.9300 . ?
C12 C7 1.371(9) . ?
C59 H59 0.9300 . ?
C39 H39 0.9300 . ?
C13 C18 1.389(10) . ?
C62 H62 0.9300 . ?
C7 C8 1.379(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(9) . ?
C42 H42 0.9300 . ?
C54 C53 1.462(9) . ?
N11 C5 1.329(10) . ?
N11 C1 1.370(11) . ?
C44 C43 1.475(9) . ?
C44 C45 1.377(10) . ?
C29 C28 1.391(9) . ?
C53 C52 1.387(10) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C6 1.342(10) . ?
C10 C9 1.351(10) . ?
C66 H66 0.9300 . ?
N4 H4A 0.8750 . ?
N4 H4B 0.8854 . ?
N4 C19 1.325(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.405(11) . ?
C19 C20 1.498(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.363(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.361(11) . ?
C72 H72 0.9300 . ?
C72 C71 1.392(10) . ?
C47 H47 0.9300 . ?
C47 C46 1.380(13) . ?
C47 C48 1.365(12) . ?
C20 C21 1.407(10) . ?
C6 C5 1.478(12) . ?
C8 H8 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.325(11) . ?
C46 H46 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.395(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.410(12) . ?
C70 H70 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.375(10) . ?
C5 C4 1.374(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.376(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.336(13) . ?
C18 H18 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.384(12) . ?
C51 H51 0.9300 . ?
C51 C50 1.395(13) . ?
C51 C52 1.378(11) . ?
C50 H50 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.351(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(12) . ?
C48 H48 0.9300 . ?
C22 H22 0.9300 . ?
C52 H52 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(18) . ?
C27 H27 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.414(16) . ?
C3 C2 1.31(2) . ?
C2 H2 0.9300 . ?
C78 F14 1.332(12) . ?
C78 F16 1.309(12) . ?
C78 F17 1.301(11) . ?
C78 S3 1.822(13) . ?
S3 O15 1.437(10) . ?
S3 O14 1.455(10) . ?
S3 O17 1.437(10) . ?
C74 F4 1.339(11) . ?
C74 F5 1.335(11) . ?
C74 F6 1.322(11) . ?
C74 S1 1.802(13) . ?
S1 O21 1.385(9) . ?
S1 O19 1.419(8) . ?
S1 O20 1.452(8) . ?
C75 F11 1.314(12) . ?
C75 F9 1.337(12) . ?
C75 F8 1.302(12) . ?
C75 S5 1.742(14) . ?
S5 O27 1.426(11) . ?
S5 O29 1.435(12) . ?
S5 O26 1.431(12) . ?
O27 S6 1.401(8) . ?
C73 F3 1.352(11) . ?
C73 F2 1.355(12) . ?
C73 F1 1.345(11) . ?
C73 S2 1.804(14) . ?
S2 O23 1.490(10) . ?
S2 O22 1.443(8) . ?
S2 O24 1.437(9) . ?
S6 C76 1.734(15) . ?
S6 O28 1.407(9) . ?
S6 O25 1.411(9) . ?
C76 F12 1.295(14) . ?
C76 F10 1.292(13) . ?
C76 F7 1.283(13) . ?
F15 C77 1.336(14) . ?
C77 F13 1.307(13) . ?
C77 F18 1.299(13) . ?
C77 S4 1.812(16) . ?
S4 O16 1.454(12) . ?
S4 O13 1.478(11) . ?
S4 O18 1.424(11) . ?
O2 C79 1.57(3) . ?
O6 O7 1.53(5) 1_565 ?
O1 C80 1.59(3) . ?

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
N5 Fe2 N2 97.8(2) . . y
N5 Fe2 N8 95.7(2) . . y
N3 Fe2 N2 79.5(2) . . y
N3 Fe2 N5 172.6(2) . . y
N3 Fe2 N9 95.3(2) . . y
N3 Fe2 N8 91.6(2) . . y
N3 Fe2 N6 93.0(2) . . y
N9 Fe2 N2 173.6(2) . . y
N9 Fe2 N5 87.8(2) . . y
N9 Fe2 N8 79.3(2) . . y
N8 Fe2 N2 96.89(19) . . y
N6 Fe2 N2 91.0(2) . . y
N6 Fe2 N5 80.1(2) . . y
N6 Fe2 N9 93.1(2) . . y
N6 Fe2 N8 171.5(2) . . y
N12 Fe1 N14 97.11(19) . . y
N17 Fe1 N14 96.5(2) . . y
N17 Fe1 N12 99.9(2) . . y
N16 Fe1 N14 171.9(2) . . y
N16 Fe1 N12 89.9(2) . . y
N16 Fe1 N17 78.2(2) . . y
N16 Fe1 N11 95.2(2) . . y
N13 Fe1 N14 78.1(2) . . y
N13 Fe1 N12 170.4(2) . . y
N13 Fe1 N17 88.9(2) . . y
N13 Fe1 N16 95.6(2) . . y
N13 Fe1 N11 94.3(3) . . y
N11 Fe1 N14 90.3(2) . . y
N11 Fe1 N12 77.4(3) . . y
N11 Fe1 N17 173.0(2) . . y
C34 O11 C37 116.6(4) . . ?
C61 O9 C58 115.7(4) . . ?
C64 N2 Fe2 127.5(4) . . ?
C67 N2 Fe2 115.4(4) . . ?
C67 N2 C64 117.1(5) . . ?
C40 N14 Fe1 125.5(4) . . ?
C43 N14 Fe1 116.2(4) . . ?
C43 N14 C40 118.3(5) . . ?
C13 O10 C10 115.8(5) . . ?
C16 N5 Fe2 128.1(4) . . ?
C19 N5 Fe2 116.0(5) . . ?
C19 N5 C16 115.9(5) . . ?
C7 N12 Fe1 125.1(5) . . ?
C6 N12 Fe1 115.9(6) . . ?
C6 N12 C7 118.7(6) . . ?
C68 N3 Fe2 116.4(4) . . ?
C68 N3 C72 117.4(6) . . ?
C72 N3 Fe2 126.2(5) . . ?
C29 N9 Fe2 115.1(4) . . ?
C29 N9 C25 118.2(6) . . ?
C25 N9 Fe2 126.3(5) . . ?
C41 C40 N14 119.9(5) . . ?
C41 C40 C39 118.6(6) . . ?
C39 C40 N14 121.5(5) . . ?
C55 N17 Fe1 127.2(4) . . ?
C54 N17 Fe1 115.8(4) . . ?
C54 N17 C55 117.0(5) . . ?
C36 C31 N8 120.1(5) . . ?
C32 C31 C36 118.5(6) . . ?
C32 C31 N8 121.4(5) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.5(6) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 O11 119.6(5) . . ?
C38 C37 C42 120.7(6) . . ?
C42 C37 O11 119.7(6) . . ?
C53 N16 Fe1 115.8(4) . . ?
C49 N16 Fe1 125.6(5) . . ?
C49 N16 C53 118.5(6) . . ?
C44 N13 Fe1 116.2(4) . . ?
C48 N13 Fe1 126.7(6) . . ?
C48 N13 C44 117.0(6) . . ?
C31 N8 Fe2 127.0(4) . . ?
C30 N8 Fe2 116.0(4) . . ?
C30 N8 C31 116.7(5) . . ?
H7A N7 H7B 120.0 . . ?
C30 N7 H7A 120.0 . . ?
C30 N7 H7B 120.0 . . ?
C20 N6 Fe2 115.1(4) . . ?
C24 N6 Fe2 126.4(6) . . ?
C24 N6 C20 118.2(7) . . ?
N3 C68 C67 112.9(5) . . ?
C69 C68 N3 122.1(6) . . ?
C69 C68 C67 125.0(6) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C55 120.4(6) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C57 C58 O9 120.6(6) . . ?
C57 C58 C59 120.7(6) . . ?
C59 C58 O9 118.7(6) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.2 . . ?
C64 C63 H63 119.2 . . ?
C64 C63 C62 121.6(6) . . ?
C62 C63 H63 119.2 . . ?
C15 C16 N5 121.2(6) . . ?
C15 C16 C17 119.3(6) . . ?
C17 C16 N5 119.5(6) . . ?
C33 C34 O11 118.6(5) . . ?
C33 C34 C35 119.6(6) . . ?
C35 C34 O11 121.7(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.3 . . ?
C58 C57 H57 120.4 . . ?
C58 C57 C56 119.3(7) . . ?
C56 C57 H57 120.4 . . ?
N8 C30 N7 126.5(6) . . ?
N8 C30 C29 115.0(6) . . ?
N7 C30 C29 118.5(6) . . ?
C63 C64 N2 121.0(5) . . ?
C63 C64 C65 119.2(6) . . ?
C65 C64 N2 119.8(5) . . ?
C60 C55 N17 122.0(6) . . ?
C60 C55 C56 119.0(6) . . ?
C56 C55 N17 119.0(5) . . ?
H18A N18 H18B 105.3 . . ?
C54 N18 H18A 114.6 . . ?
C54 N18 H18B 112.3 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(6) . . ?
C62 C61 O9 118.4(6) . . ?
C66 C61 O9 121.5(6) . . ?
C66 C61 C62 120.1(6) . . ?
H1A N1 H1B 103.7 . . ?
C67 N1 H1A 116.6 . . ?
C67 N1 H1B 112.0 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N2 C67 C68 115.8(6) . . ?
N2 C67 N1 125.7(6) . . ?
N1 C67 C68 118.5(6) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 C57 120.7(6) . . ?
C55 C56 H56 119.7 . . ?
H15A N15 H15B 120.0 . . ?
C43 N15 H15A 120.0 . . ?
C43 N15 H15B 120.0 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(6) . . ?
C42 C41 H41 119.7 . . ?
C11 C12 H12 119.8 . . ?
C7 C12 C11 120.5(6) . . ?
C7 C12 H12 119.8 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 119.9(6) . . ?
C58 C59 H59 120.0 . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C14 C13 O10 118.6(6) . . ?
C14 C13 C18 121.2(6) . . ?
C18 C13 O10 120.1(6) . . ?
C63 C62 C61 118.3(6) . . ?
C63 C62 H62 120.9 . . ?
C61 C62 H62 120.9 . . ?
C12 C7 N12 120.9(6) . . ?
C12 C7 C8 119.2(7) . . ?
C8 C7 N12 119.9(6) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(6) . . ?
C66 C65 H65 119.9 . . ?
C37 C42 C41 119.3(6) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
N17 C54 N18 125.9(6) . . ?
N17 C54 C53 115.7(6) . . ?
N18 C54 C53 118.4(6) . . ?
C5 N11 Fe1 117.7(6) . . ?
C5 N11 C1 115.9(8) . . ?
C1 N11 Fe1 126.2(7) . . ?
N13 C44 C43 113.5(6) . . ?
N13 C44 C45 122.0(7) . . ?
C45 C44 C43 124.6(7) . . ?
N14 C43 N15 125.6(6) . . ?
N14 C43 C44 116.0(6) . . ?
N15 C43 C44 118.4(6) . . ?
N9 C29 C30 114.2(5) . . ?
N9 C29 C28 122.4(7) . . ?
C28 C29 C30 123.4(7) . . ?
N16 C53 C54 113.9(6) . . ?
N16 C53 C52 121.8(7) . . ?
C52 C53 C54 124.1(7) . . ?
H10A N10 H10B 120.0 . . ?
C6 N10 H10A 120.0 . . ?
C6 N10 H10B 120.0 . . ?
C11 C10 O10 117.9(6) . . ?
C9 C10 O10 121.6(7) . . ?
C9 C10 C11 120.5(8) . . ?
C61 C66 C65 120.5(6) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
H4A N4 H4B 102.5 . . ?
C19 N4 H4A 106.0 . . ?
C19 N4 H4B 115.2 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.2(7) . . ?
C70 C69 H69 119.9 . . ?
N5 C19 N4 126.5(7) . . ?
N5 C19 C20 114.9(6) . . ?
N4 C19 C20 118.5(7) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C8 121.3(7) . . ?
C8 C9 H9 119.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9(8) . . ?
C46 C45 H45 120.1 . . ?
N3 C72 H72 118.9 . . ?
N3 C72 C71 122.1(7) . . ?
C71 C72 H72 118.9 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C48 C47 C46 119.4(8) . . ?
N6 C20 C19 113.3(6) . . ?
N6 C20 C21 121.4(7) . . ?
C21 C20 C19 125.3(7) . . ?
N12 C6 N10 123.7(9) . . ?
N12 C6 C5 116.1(7) . . ?
N10 C6 C5 120.2(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8 120.4 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 119.9(7) . . ?
C70 C71 H71 120.0 . . ?
C45 C46 C47 118.7(8) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N9 C25 H25 118.7 . . ?
N9 C25 C26 122.6(8) . . ?
C26 C25 H25 118.7 . . ?
N6 C24 H24 119.4 . . ?
N6 C24 C23 121.2(8) . . ?
C23 C24 H24 119.4 . . ?
C69 C70 H70 120.9 . . ?
C71 C70 C69 118.2(7) . . ?
C71 C70 H70 120.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
N11 C5 C6 112.4(7) . . ?
N11 C5 C4 123.4(10) . . ?
C4 C5 C6 124.2(10) . . ?
N16 C49 H49 118.8 . . ?
N16 C49 C50 122.5(8) . . ?
C50 C49 H49 118.8 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(9) . . ?
C22 C23 H23 120.0 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.3(7) . . ?
C17 C18 H18 120.4 . . ?
C29 C28 H28 121.0 . . ?
C27 C28 C29 117.9(8) . . ?
C27 C28 H28 121.0 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C52 C51 C50 118.8(8) . . ?
C49 C50 C51 119.0(8) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(8) . . ?
C27 C26 H26 120.9 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.9(9) . . ?
C22 C21 H21 120.6 . . ?
N13 C48 C47 122.9(8) . . ?
N13 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C23 C22 C21 120.2(9) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C53 C52 H52 120.3 . . ?
C51 C52 C53 119.3(8) . . ?
C51 C52 H52 120.3 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(12) . . ?
C3 C4 H4 120.5 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(8) . . ?
C26 C27 H27 119.6 . . ?
N11 C1 H1 118.8 . . ?
N11 C1 C2 122.5(12) . . ?
C2 C1 H1 118.8 . . ?
C2 C3 C4 120.5(12) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(15) . . ?
C3 C2 H2 120.7 . . ?
F14 C78 S3 114.0(15) . . ?
F16 C78 F14 111.9(17) . . ?
F16 C78 S3 105.0(12) . . ?
F17 C78 F14 107.9(16) . . ?
F17 C78 F16 111.0(15) . . ?
F17 C78 S3 107.0(12) . . ?
O15 S3 C78 102.4(9) . . ?
O15 S3 O14 118.8(12) . . ?
O14 S3 C78 102.4(10) . . ?
O17 S3 C78 102.2(9) . . ?
O17 S3 O15 111.9(12) . . ?
O17 S3 O14 116.0(11) . . ?
F4 C74 S1 111.5(9) . . ?
F5 C74 F4 109.5(13) . . ?
F5 C74 S1 108.9(10) . . ?
F6 C74 F4 104.8(11) . . ?
F6 C74 F5 110.1(12) . . ?
F6 C74 S1 111.9(9) . . ?
O21 S1 C74 107.7(7) . . ?
O21 S1 O19 112.2(7) . . ?
O21 S1 O20 117.0(6) . . ?
O19 S1 C74 102.3(6) . . ?
O19 S1 O20 112.6(6) . . ?
O20 S1 C74 103.5(5) . . ?
F11 C75 F9 101.1(18) . . ?
F11 C75 S5 116.6(17) . . ?
F9 C75 S5 112.8(14) . . ?
F8 C75 F11 104.0(18) . . ?
F8 C75 F9 99.8(16) . . ?
F8 C75 S5 119.8(16) . . ?
O27 S5 C75 119.3(13) . . ?
O27 S5 O29 111.7(17) . . ?
O27 S5 O26 106.7(15) . . ?
O29 S5 C75 104.6(13) . . ?
O26 S5 C75 102.6(13) . . ?
O26 S5 O29 111.5(17) . . ?
F3 C73 F2 110.6(14) . . ?
F3 C73 S2 107.3(10) . . ?
F2 C73 S2 103.5(12) . . ?
F1 C73 F3 116.3(13) . . ?
F1 C73 F2 114.2(13) . . ?
F1 C73 S2 103.6(10) . . ?
O23 S2 C73 98.0(7) . . ?
O22 S2 C73 105.7(6) . . ?
O22 S2 O23 116.9(8) . . ?
O24 S2 C73 106.8(7) . . ?
O24 S2 O23 114.7(7) . . ?
O24 S2 O22 112.6(6) . . ?
O27 S6 C76 98.4(7) . . ?
O27 S6 O28 119.3(9) . . ?
O27 S6 O25 110.9(7) . . ?
O28 S6 C76 109.2(9) . . ?
O28 S6 O25 111.1(8) . . ?
O25 S6 C76 106.5(8) . . ?
F12 C76 S6 110.9(12) . . ?
F12 C76 F10 104.9(16) . . ?
F10 C76 S6 115.9(13) . . ?
F7 C76 S6 115.7(12) . . ?
F7 C76 F12 102.7(15) . . ?
F7 C76 F10 105.4(15) . . ?
F15 C77 S4 106.8(13) . . ?
F13 C77 F15 114.2(16) . . ?
F13 C77 S4 107.7(11) . . ?
F18 C77 F15 107.7(15) . . ?
F18 C77 F13 110.8(14) . . ?
F18 C77 S4 109.5(12) . . ?
O16 S4 C77 101.4(9) . . ?
O16 S4 O13 116.0(11) . . ?
O13 S4 C77 102.4(8) . . ?
O18 S4 C77 101.7(10) . . ?
O18 S4 O16 119.8(11) . . ?
O18 S4 O13 111.9(10) . . ?

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 N2 C64 C63 -73.2(7) . . . . ?
Fe2 N2 C64 C65 107.6(6) . . . . ?
Fe2 N2 C67 C68 -0.4(7) . . . . ?
Fe2 N2 C67 N1 176.8(5) . . . . ?
Fe2 N5 C16 C15 -76.8(7) . . . . ?
Fe2 N5 C16 C17 104.5(7) . . . . ?
Fe2 N5 C19 N4 172.9(6) . . . . ?
Fe2 N5 C19 C20 -3.0(7) . . . . ?
Fe2 N3 C68 C67 -1.2(7) . . . . ?
Fe2 N3 C68 C69 -179.2(6) . . . . ?
Fe2 N3 C72 C71 -179.9(6) . . . . ?
Fe2 N9 C29 C30 -4.2(6) . . . . ?
Fe2 N9 C29 C28 174.1(5) . . . . ?
Fe2 N9 C25 C26 -174.6(6) . . . . ?
Fe2 N8 C30 N7 -176.8(5) . . . . ?
Fe2 N8 C30 C29 3.7(6) . . . . ?
Fe2 N6 C20 C19 7.7(7) . . . . ?
Fe2 N6 C20 C21 -174.8(6) . . . . ?
Fe2 N6 C24 C23 171.5(6) . . . . ?
Fe1 N14 C40 C41 104.9(6) . . . . ?
Fe1 N14 C40 C39 -75.1(7) . . . . ?
Fe1 N14 C43 N15 -177.7(6) . . . . ?
Fe1 N14 C43 C44 0.9(7) . . . . ?
Fe1 N12 C7 C12 -72.9(7) . . . . ?
Fe1 N12 C7 C8 108.3(7) . . . . ?
Fe1 N12 C6 N10 -175.1(5) . . . . ?
Fe1 N12 C6 C5 5.3(7) . . . . ?
Fe1 N17 C55 C60 -76.3(7) . . . . ?
Fe1 N17 C55 C56 102.8(7) . . . . ?
Fe1 N17 C54 N18 172.8(6) . . . . ?
Fe1 N17 C54 C53 -9.1(7) . . . . ?
Fe1 N16 C53 C54 -0.2(7) . . . . ?
Fe1 N16 C53 C52 175.6(6) . . . . ?
Fe1 N16 C49 C50 -174.4(6) . . . . ?
Fe1 N13 C44 C43 0.8(7) . . . . ?
Fe1 N13 C44 C45 -179.8(5) . . . . ?
Fe1 N13 C48 C47 179.5(7) . . . . ?
Fe1 N11 C5 C6 -4.1(8) . . . . ?
Fe1 N11 C5 C4 174.7(6) . . . . ?
Fe1 N11 C1 C2 -171.3(9) . . . . ?
O11 C37 C38 C39 177.1(6) . . . . ?
O11 C37 C42 C41 -178.6(6) . . . . ?
O11 C34 C35 C36 179.4(6) . . . . ?
O9 C58 C57 C56 -178.6(6) . . . . ?
O9 C58 C59 C60 177.6(6) . . . . ?
O9 C61 C62 C63 176.8(6) . . . . ?
O9 C61 C66 C65 -178.8(6) . . . . ?
N2 C64 C65 C66 -180.0(6) . . . . ?
N14 C40 C41 C42 -179.9(6) . . . . ?
N14 C40 C39 C38 178.4(5) . . . . ?
O10 C13 C18 C17 -179.6(8) . . . . ?
O10 C10 C9 C8 -178.1(9) . . . . ?
N5 C16 C17 C18 179.4(8) . . . . ?
N5 C19 C20 N6 -3.1(9) . . . . ?
N5 C19 C20 C21 179.5(7) . . . . ?
N12 C7 C8 C9 -179.4(8) . . . . ?
N12 C6 C5 N11 -0.8(9) . . . . ?
N12 C6 C5 C4 -179.7(7) . . . . ?
N3 C68 C67 N2 1.0(8) . . . . ?
N3 C68 C67 N1 -176.4(6) . . . . ?
N3 C68 C69 C70 -2.1(12) . . . . ?
N3 C72 C71 C70 0.7(13) . . . . ?
N9 C29 C28 C27 0.5(10) . . . . ?
N9 C25 C26 C27 2.0(12) . . . . ?
C40 N14 C43 N15 1.5(10) . . . . ?
C40 N14 C43 C44 -179.9(5) . . . . ?
C40 C41 C42 C37 1.7(11) . . . . ?
N17 C55 C56 C57 -178.9(6) . . . . ?
N17 C54 C53 N16 6.1(9) . . . . ?
N17 C54 C53 C52 -169.6(7) . . . . ?
C31 C36 C35 C34 2.5(11) . . . . ?
C31 N8 C30 N7 -1.6(9) . . . . ?
C31 N8 C30 C29 179.0(5) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C36 C31 N8 Fe2 104.0(6) . . . . ?
C36 C31 N8 C30 -70.6(7) . . . . ?
C36 C31 C32 C33 -1.0(9) . . . . ?
C37 O11 C34 C33 142.9(6) . . . . ?
C37 O11 C34 C35 -39.8(9) . . . . ?
C37 C38 C39 C40 1.5(9) . . . . ?
N16 C53 C52 C51 -1.5(12) . . . . ?
N16 C49 C50 C51 0.0(13) . . . . ?
N13 C44 C43 N14 -1.1(9) . . . . ?
N13 C44 C43 N15 177.6(6) . . . . ?
N13 C44 C45 C46 -1.8(11) . . . . ?
N8 C31 C36 C35 -179.4(6) . . . . ?
N8 C31 C32 C33 178.1(6) . . . . ?
N8 C30 C29 N9 0.3(8) . . . . ?
N8 C30 C29 C28 -177.9(6) . . . . ?
N7 C30 C29 N9 -179.1(6) . . . . ?
N7 C30 C29 C28 2.6(9) . . . . ?
N6 C20 C21 C22 2.7(12) . . . . ?
N6 C24 C23 C22 2.7(13) . . . . ?
C68 N3 C72 C71 -1.3(11) . . . . ?
C68 C69 C70 C71 1.3(14) . . . . ?
C60 C55 C56 C57 0.2(10) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C15 C14 C13 O10 178.0(6) . . . . ?
C15 C14 C13 C18 2.4(11) . . . . ?
C58 O9 C61 C62 137.2(6) . . . . ?
C58 O9 C61 C66 -44.8(9) . . . . ?
C58 C57 C56 C55 1.4(11) . . . . ?
C32 C31 C36 C35 -0.4(10) . . . . ?
C32 C31 N8 Fe2 -74.9(7) . . . . ?
C32 C31 N8 C30 110.4(7) . . . . ?
C32 C33 C34 O11 179.4(6) . . . . ?
C32 C33 C34 C35 2.0(10) . . . . ?
C33 C34 C35 C36 -3.4(10) . . . . ?
C63 C64 C65 C66 0.8(10) . . . . ?
C16 N5 C19 N4 -4.5(10) . . . . ?
C16 N5 C19 C20 179.6(5) . . . . ?
C16 C15 C14 C13 0.8(10) . . . . ?
C16 C17 C18 C13 2.4(14) . . . . ?
C34 O11 C37 C38 137.8(6) . . . . ?
C34 O11 C37 C42 -45.4(8) . . . . ?
C14 C15 C16 N5 179.0(6) . . . . ?
C14 C15 C16 C17 -2.4(10) . . . . ?
C14 C13 C18 C17 -4.0(13) . . . . ?
C57 C58 C59 C60 0.8(10) . . . . ?
C30 C29 C28 C27 178.7(6) . . . . ?
C64 N2 C67 C68 179.4(5) . . . . ?
C64 N2 C67 N1 -3.4(10) . . . . ?
C64 C63 C62 C61 3.1(10) . . . . ?
C64 C65 C66 C61 1.0(11) . . . . ?
C55 N17 C54 N18 -5.4(10) . . . . ?
C55 N17 C54 C53 172.7(5) . . . . ?
C55 C60 C59 C58 0.9(10) . . . . ?
N18 C54 C53 N16 -175.6(6) . . . . ?
N18 C54 C53 C52 8.7(11) . . . . ?
C38 C37 C42 C41 -1.8(10) . . . . ?
C11 C12 C7 N12 -179.5(6) . . . . ?
C11 C12 C7 C8 -0.7(10) . . . . ?
C11 C10 C9 C8 1.4(14) . . . . ?
C61 O9 C58 C57 -44.3(9) . . . . ?
C61 O9 C58 C59 139.0(6) . . . . ?
C67 N2 C64 C63 107.1(7) . . . . ?
C67 N2 C64 C65 -72.1(8) . . . . ?
C67 C68 C69 C70 -179.8(7) . . . . ?
C41 C40 C39 C38 -1.6(9) . . . . ?
C12 C11 C10 O10 179.3(6) . . . . ?
C12 C11 C10 C9 -0.3(12) . . . . ?
C12 C7 C8 C9 1.8(13) . . . . ?
C59 C60 C55 N17 177.8(6) . . . . ?
C59 C60 C55 C56 -1.4(10) . . . . ?
C59 C58 C57 C56 -2.0(11) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
C13 O10 C10 C11 140.7(7) . . . . ?
C13 O10 C10 C9 -39.7(11) . . . . ?
C62 C63 C64 N2 177.9(6) . . . . ?
C62 C63 C64 C65 -3.0(10) . . . . ?
C62 C61 C66 C65 -0.8(11) . . . . ?
C7 N12 C6 N10 -0.3(10) . . . . ?
C7 N12 C6 C5 -180.0(5) . . . . ?
C42 C37 C38 C39 0.3(10) . . . . ?
C54 N17 C55 C60 101.7(7) . . . . ?
C54 N17 C55 C56 -79.2(8) . . . . ?
C54 C53 C52 C51 173.9(7) . . . . ?
N11 C5 C4 C3 -1.5(14) . . . . ?
N11 C1 C2 C3 -5(2) . . . . ?
C44 N13 C48 C47 -4.5(12) . . . . ?
C44 C45 C46 C47 0.3(12) . . . . ?
C43 N14 C40 C41 -74.2(8) . . . . ?
C43 N14 C40 C39 105.9(7) . . . . ?
C43 C44 C45 C46 177.6(7) . . . . ?
C29 N9 C25 C26 -1.6(10) . . . . ?
C29 C28 C27 C26 -0.1(12) . . . . ?
C53 N16 C49 C50 1.2(11) . . . . ?
N10 C6 C5 N11 179.5(6) . . . . ?
N10 C6 C5 C4 0.7(11) . . . . ?
C10 O10 C13 C14 137.1(7) . . . . ?
C10 O10 C13 C18 -47.2(11) . . . . ?
C10 C11 C12 C7 -0.1(10) . . . . ?
C10 C9 C8 C7 -2.2(15) . . . . ?
C66 C61 C62 C63 -1.2(10) . . . . ?
N4 C19 C20 N6 -179.3(6) . . . . ?
N4 C19 C20 C21 3.3(11) . . . . ?
C69 C68 C67 N2 178.9(7) . . . . ?
C69 C68 C67 N1 1.5(11) . . . . ?
C19 N5 C16 C15 100.2(7) . . . . ?
C19 N5 C16 C17 -78.5(8) . . . . ?
C19 C20 C21 C22 179.9(8) . . . . ?
C45 C44 C43 N14 179.4(6) . . . . ?
C45 C44 C43 N15 -1.8(10) . . . . ?
C72 N3 C68 C67 -180.0(6) . . . . ?
C72 N3 C68 C69 2.1(10) . . . . ?
C72 C71 C70 C69 -0.6(14) . . . . ?
C20 N6 C24 C23 -2.6(11) . . . . ?
C20 C21 C22 C23 -2.7(14) . . . . ?
C6 N12 C7 C12 112.9(7) . . . . ?
C6 N12 C7 C8 -65.9(9) . . . . ?
C6 C5 C4 C3 177.2(9) . . . . ?
C46 C47 C48 N13 3.1(14) . . . . ?
C25 N9 C29 C30 -178.0(6) . . . . ?
C25 N9 C29 C28 0.3(9) . . . . ?
C25 C26 C27 C28 -1.1(13) . . . . ?
C24 N6 C20 C19 -177.5(6) . . . . ?
C24 N6 C20 C21 0.0(10) . . . . ?
C24 C23 C22 C21 0.1(14) . . . . ?
C5 N11 C1 C2 4.7(14) . . . . ?
C5 C4 C3 C2 1.6(19) . . . . ?
C49 N16 C53 C54 -176.3(6) . . . . ?
C49 N16 C53 C52 -0.5(10) . . . . ?
C50 C51 C52 C53 2.6(13) . . . . ?
C48 N13 C44 C43 -175.7(6) . . . . ?
C48 N13 C44 C45 3.8(10) . . . . ?
C48 C47 C46 C45 -0.9(13) . . . . ?
C52 C51 C50 C49 -1.9(14) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
C1 N11 C5 C6 179.5(7) . . . . ?
C1 N11 C5 C4 -1.6(12) . . . . ?
F14 C78 S3 O15 -59.7(17) . . . . ?
F14 C78 S3 O14 63.9(17) . . . . ?
F14 C78 S3 O17 -175.6(15) . . . . ?
F16 C78 S3 O15 177.5(16) . . . . ?
F16 C78 S3 O14 -58.9(16) . . . . ?
F16 C78 S3 O17 61.6(15) . . . . ?
F17 C78 S3 O15 59.6(16) . . . . ?
F17 C78 S3 O14 -176.9(16) . . . . ?
F17 C78 S3 O17 -56.4(15) . . . . ?
F4 C74 S1 O21 -58.9(12) . . . . ?
F4 C74 S1 O19 59.5(11) . . . . ?
F4 C74 S1 O20 176.6(10) . . . . ?
F5 C74 S1 O21 -179.9(9) . . . . ?
F5 C74 S1 O19 -61.5(10) . . . . ?
F5 C74 S1 O20 55.7(10) . . . . ?
F6 C74 S1 O21 58.2(11) . . . . ?
F6 C74 S1 O19 176.6(9) . . . . ?
F6 C74 S1 O20 -66.3(10) . . . . ?
F11 C75 S5 O27 -74(2) . . . . ?
F11 C75 S5 O29 52(2) . . . . ?
F11 C75 S5 O26 169(2) . . . . ?
F9 C75 S5 O27 170.0(19) . . . . ?
F9 C75 S5 O29 -64(2) . . . . ?
F9 C75 S5 O26 52(2) . . . . ?
F8 C75 S5 O27 53(2) . . . . ?
F8 C75 S5 O29 179(2) . . . . ?
F8 C75 S5 O26 -65(2) . . . . ?
O27 S6 C76 F12 -50.7(14) . . . . ?
O27 S6 C76 F10 -170.2(15) . . . . ?
O27 S6 C76 F7 65.7(14) . . . . ?
F3 C73 S2 O23 -64.9(12) . . . . ?
F3 C73 S2 O22 56.1(12) . . . . ?
F3 C73 S2 O24 176.2(10) . . . . ?
F2 C73 S2 O23 178.1(11) . . . . ?
F2 C73 S2 O22 -61.0(11) . . . . ?
F2 C73 S2 O24 59.2(11) . . . . ?
F1 C73 S2 O23 58.7(12) . . . . ?
F1 C73 S2 O22 179.6(11) . . . . ?
F1 C73 S2 O24 -60.3(12) . . . . ?
O28 S6 C76 F12 74.4(15) . . . . ?
O28 S6 C76 F10 -45.0(18) . . . . ?
O28 S6 C76 F7 -169.1(14) . . . . ?
O25 S6 C76 F12 -165.6(13) . . . . ?
O25 S6 C76 F10 75.0(17) . . . . ?
O25 S6 C76 F7 -49.2(15) . . . . ?
F15 C77 S4 O16 169.7(16) . . . . ?
F15 C77 S4 O13 -70.2(15) . . . . ?
F15 C77 S4 O18 45.6(16) . . . . ?
F13 C77 S4 O16 -67.2(15) . . . . ?
F13 C77 S4 O13 52.9(14) . . . . ?
F13 C77 S4 O18 168.8(13) . . . . ?
F18 C77 S4 O16 53.4(15) . . . . ?
F18 C77 S4 O13 173.5(13) . . . . ?
F18 C77 S4 O18 -70.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_monoc_a
_database_code_depnum_ccdc_archive 'CCDC 2182188'
loop_
_audit_author_name
_audit_author_address
'Dibya jyoti Mondal'
;Indian Institute of Science Education and Research bhopal
India
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H60 Fe2 N18 O3, 4(C F3 O3 S), 5.5(O), 0.5[H2O], 1[CH4O]'
_chemical_formula_sum            'C77 H65 F12 Fe2 N18 O22 S4'
_chemical_formula_weight         2062.41
_chemical_melting_point          ?
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'
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'
H H 0.0000 0.0000 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.680(3)
_cell_length_b                   14.0309(12)
_cell_length_c                   39.333(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.649(2)
_cell_angle_gamma                90
_cell_volume                     17505(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1453 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8799.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            135555
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.801
_diffrn_reflns_theta_max         24.801
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9093
_reflns_number_total             15061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_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     1186
_refine_ls_number_reflns         15061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1215
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1856P)²+303.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Free rotating group:
 O18(O16,O19)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C59(H59), C39(H39), C60(H60), C57(H57), C65(H65), C62(H62),
 C66(H66), C63(H63), C36(H36), C32(H32), C38(H38), C41(H41), C52(H52), C42(H42),
  C11(H11), C33(H33), C25(H25), C35(H35), C15(H15), C12(H12), C28(H28),
 C69(H69), C14(H14), C51(H51), C70(H70), C26(H26), C1(H1), C49(H49), C71(H71),
 C50(H50), C72(H72), C47(H47), C48(H48), C27(H27), C46(H46), C45(H45), C8(H8),
 C2(H2), C17(H17), C4(H4), C24(H24), C3(H3), C21(H21), C18(H18), C9(H9),
 C22(H22), C23(H23)
2.c X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N8(H8A,H8B), N18(H18A,H18B), N17(H17A,H17B), N7(H7A,H7B),
 N16(H16A,H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.39777(4) 0.34088(9) 0.50561(3) 0.0321(3) Uani 1 1 d . . . . .
Fe2 Fe 0.34327(4) 0.22091(9) 0.20839(3) 0.0348(4) Uani 1 1 d . . . . .
S4 S 0.11208(8) 0.1762(2) 0.19691(7) 0.0498(7) Uani 1 1 d . . . . .
S3 S 0.18478(10) 0.1484(2) 0.37204(11) 0.0742(10) Uani 1 1 d . . . . .
S2 S 0.41902(14) 0.8644(3) 0.48652(14) 0.1016(14) Uani 1 1 d . . . . .
S1 S 0.45654(14) 0.9905(4) 0.65088(17) 0.131(2) Uani 1 1 d . . . . .
O3 O 0.27951(17) 0.4894(4) 0.33140(14) 0.0296(13) Uani 1 1 d . . . . .
O2 O 0.49533(17) 0.3545(5) 0.37349(15) 0.0399(15) Uani 1 1 d . . . . .
N5 N 0.3393(2) 0.3298(5) 0.46992(17) 0.0274(15) Uani 1 1 d . . . . .
N14 N 0.34706(19) 0.3528(5) 0.22811(17) 0.0279(15) Uani 1 1 d . . . . .
N4 N 0.3824(2) 0.4607(5) 0.52358(18) 0.0332(16) Uani 1 1 d . . . . .
N12 N 0.3968(2) 0.1755(5) 0.24541(19) 0.0334(17) Uani 1 1 d . . . . .
N6 N 0.3723(2) 0.2577(5) 0.53275(19) 0.0348(17) Uani 1 1 d . . . . .
N3 N 0.4181(2) 0.4318(5) 0.47656(19) 0.0341(17) Uani 1 1 d . . . . .
N9 N 0.2748(2) 0.2492(6) 0.4589(2) 0.0390(18) Uani 1 1 d . . . . .
H9A H 0.263317 0.274653 0.437346 0.047 Uiso 1 1 calc R U . . .
H9B H 0.260272 0.209030 0.467253 0.047 Uiso 1 1 calc R U . . .
N15 N 0.3766(2) 0.2813(6) 0.18209(19) 0.0401(19) Uani 1 1 d . . . . .
N8 N 0.4233(2) 0.5964(5) 0.46457(19) 0.0399(18) Uani 1 1 d . . . . .
H8A H 0.435803 0.585367 0.448583 0.048 Uiso 1 1 calc R U . . .
H8B H 0.418122 0.655276 0.469501 0.048 Uiso 1 1 calc R U . . .
F8 F 0.2575(2) 0.0964(7) 0.3731(2) 0.099(3) Uani 1 1 d . . . . .
O14 O 0.1466(2) 0.1388(5) 0.2250(2) 0.062(2) Uani 1 1 d . . . . .
N18 N 0.3759(2) 0.5055(5) 0.2258(2) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.366989 0.529755 0.242593 0.053 Uiso 1 1 calc R U . . .
H18B H 0.390206 0.541145 0.215593 0.053 Uiso 1 1 calc R U . . .
N10 N 0.3041(2) 0.1731(5) 0.2326(2) 0.0403(19) Uani 1 1 d . . . . .
N2 N 0.4542(2) 0.3351(6) 0.5432(2) 0.047(2) Uani 1 1 d . . . . .
O1 O 0.3443(3) -0.0032(5) 0.3676(2) 0.071(3) Uani 1 1 d . . . . .
N13 N 0.3460(2) 0.0916(6) 0.1898(2) 0.0395(19) Uani 1 1 d . . . . .
N1 N 0.4197(2) 0.2228(5) 0.4896(2) 0.0366(17) Uani 1 1 d . . . . .
N11 N 0.2891(2) 0.2544(6) 0.1713(3) 0.051(2) Uani 1 1 d . . . . .
C61 C 0.2967(2) 0.4535(5) 0.3064(2) 0.0282(18) Uani 1 1 d . . . . .
C54 C 0.3144(3) 0.2717(5) 0.4789(2) 0.0273(18) Uani 1 1 d . . . . .
C64 C 0.3299(2) 0.3877(5) 0.2551(2) 0.0267(18) Uani 1 1 d . . . . .
C55 C 0.3234(2) 0.3718(6) 0.4343(2) 0.0269(18) Uani 1 1 d . . . . .
C56 C 0.3172(2) 0.3136(6) 0.4041(2) 0.0281(18) Uani 1 1 d . . . . .
H56 H 0.323047 0.247281 0.407143 0.034 Uiso 1 1 calc R U . . .
C58 C 0.2942(2) 0.4491(6) 0.3652(2) 0.0253(17) Uani 1 1 d . . . . .
O15 O 0.0791(2) 0.1061(6) 0.1815(2) 0.072(2) Uani 1 1 d . . . . .
C29 C 0.3911(3) 0.5417(6) 0.5081(2) 0.035(2) Uani 1 1 d . . . . .
O12 O 0.2037(3) 0.2376(6) 0.38577(19) 0.074(3) Uani 1 1 d . . . . .
N17 N 0.4479(2) 0.0530(6) 0.2576(2) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.464873 0.082166 0.276828 0.058 Uiso 1 1 calc R U . . .
H17B H 0.455202 -0.002490 0.251046 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4227(3) 0.2227(6) 0.2780(2) 0.034(2) Uani 1 1 d . . . . .
C59 C 0.3003(3) 0.5068(6) 0.3950(2) 0.0322(19) Uani 1 1 d . . . . .
H59 H 0.294932 0.573246 0.391832 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4384(3) 0.4114(6) 0.4502(2) 0.034(2) Uani 1 1 d . . . . .
C53 C 0.3325(3) 0.2295(6) 0.5151(2) 0.0317(19) Uani 1 1 d . . . . .
C39 C 0.4484(2) 0.2982(6) 0.2768(2) 0.0325(19) Uani 1 1 d . . . . .
H39 H 0.449880 0.319143 0.254255 0.039 Uiso 1 1 calc R U . . .
C68 C 0.3851(3) 0.3754(7) 0.1884(2) 0.035(2) Uani 1 1 d . . . . .
C60 C 0.3142(2) 0.4678(6) 0.4298(2) 0.0292(18) Uani 1 1 d . . . . .
H60 H 0.317330 0.507217 0.450141 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4698(2) 0.3115(7) 0.3412(2) 0.034(2) Uani 1 1 d . . . . .
C57 C 0.3029(3) 0.3517(6) 0.3705(2) 0.0323(19) Uani 1 1 d . . . . .
H57 H 0.298587 0.311413 0.350151 0.039 Uiso 1 1 calc R U . . .
C65 C 0.3559(2) 0.4059(6) 0.2893(2) 0.0272(18) Uani 1 1 d . . . . .
H65 H 0.385296 0.394891 0.295755 0.033 Uiso 1 1 calc R U . . .
C62 C 0.2703(2) 0.4345(6) 0.2719(2) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.240750 0.442619 0.265812 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4757(3) 0.3713(6) 0.3989(2) 0.035(2) Uani 1 1 d . . . . .
C66 C 0.3394(3) 0.4405(6) 0.3149(2) 0.034(2) Uani 1 1 d . . . . .
H66 H 0.357784 0.455402 0.338517 0.041 Uiso 1 1 calc R U . . .
C63 C 0.2870(3) 0.4033(6) 0.2457(2) 0.0307(19) Uani 1 1 d . . . . .
H63 H 0.268906 0.392837 0.221608 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4793(3) 0.3774(7) 0.4601(2) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.495074 0.369298 0.484948 0.044 Uiso 1 1 calc R U . . .
O5 O 0.4152(2) 0.9654(6) 0.6268(2) 0.080(3) Uani 1 1 d . . . . .
C30 C 0.4120(3) 0.5219(6) 0.4817(2) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.4161(3) 0.4256(7) 0.4134(2) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.387907 0.448508 0.405937 0.046 Uiso 1 1 calc R U . . .
O13 O 0.1254(3) 0.2276(8) 0.1713(2) 0.097(3) Uani 1 1 d . . . . .
C44 C 0.3817(3) 0.0405(7) 0.2077(3) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.4724(3) 0.3439(7) 0.3087(2) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.490111 0.396119 0.308178 0.043 Uiso 1 1 calc R U . . .
O10 O 0.1437(3) 0.1561(6) 0.3405(3) 0.089(3) Uani 1 1 d . . . . .
C67 C 0.3676(3) 0.4144(7) 0.2158(2) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.4213(3) 0.1902(7) 0.3108(3) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.403949 0.137529 0.311739 0.046 Uiso 1 1 calc R U . . .
F10 F 0.1134(5) 0.3355(7) 0.2304(3) 0.184(7) Uani 1 1 d . . . . .
C52 C 0.3113(3) 0.1644(6) 0.5293(2) 0.038(2) Uani 1 1 d . . . . .
H52 H 0.283288 0.145261 0.515976 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4453(3) 0.2349(7) 0.3420(2) 0.040(2) Uani 1 1 d . . . . .
H42 H 0.444752 0.212064 0.364554 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3479(3) 0.0477(6) 0.4261(3) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.324947 0.006979 0.424985 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4348(3) 0.4066(7) 0.3883(2) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.419739 0.417567 0.363449 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3636(3) 0.4703(7) 0.5484(2) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.356440 0.414637 0.558800 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4976(3) 0.3551(7) 0.4343(2) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.525118 0.328627 0.441397 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3303(3) 0.0353(7) 0.2725(3) 0.044(3) Uani 1 1 d . . . . .
H15 H 0.334258 0.001277 0.253000 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3669(3) 0.1028(6) 0.4569(3) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.357627 0.097892 0.477137 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4562(3) 0.1931(8) 0.5112(3) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.3991(3) 0.1641(6) 0.4577(3) 0.044(2) Uani 1 1 d . . . . .
C28 C 0.3822(3) 0.6312(7) 0.5181(3) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.389298 0.686354 0.507321 0.054 Uiso 1 1 calc R U . . .
C69 C 0.4069(3) 0.4300(8) 0.1712(2) 0.040(2) Uani 1 1 d . . . . .
H69 H 0.411440 0.496187 0.176018 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3148(3) 0.1280(7) 0.2670(3) 0.047(3) Uani 1 1 d . . . . .
C14 C 0.3400(3) -0.0082(7) 0.3058(3) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.350077 -0.071937 0.309121 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4109(3) 0.0933(6) 0.2382(3) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.3319(3) 0.1281(7) 0.5634(3) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.318061 0.083459 0.573689 0.054 Uiso 1 1 calc R U . . .
C70 C 0.4217(3) 0.3849(9) 0.1467(2) 0.052(3) Uani 1 1 d . . . . .
H70 H 0.436590 0.420219 0.134224 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3542(3) 0.5588(7) 0.5595(2) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.341850 0.562820 0.577920 0.053 Uiso 1 1 calc R U . . .
N7 N 0.4740(3) 0.1110(7) 0.5071(3) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.460980 0.072889 0.489041 0.098 Uiso 1 1 calc R U . . .
H7B H 0.498729 0.094749 0.522586 0.098 Uiso 1 1 calc R U . . .
C1 C 0.4703(3) 0.3966(8) 0.5704(3) 0.057(3) Uani 1 1 d . . . . .
H1 H 0.455281 0.453692 0.570890 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2641(3) 0.1899(7) 0.2148(4) 0.060(4) Uani 1 1 d . . . . .
C20 C 0.2541(3) 0.2348(8) 0.1801(4) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.3912(3) 0.2219(7) 0.5662(3) 0.045(2) Uani 1 1 d . . . . .
H49 H 0.418878 0.242806 0.579538 0.054 Uiso 1 1 calc R U . . .
C71 C 0.4151(3) 0.2893(9) 0.1404(3) 0.056(3) Uani 1 1 d . . . . .
H71 H 0.426366 0.257210 0.124442 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3719(3) 0.1560(7) 0.5822(3) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.386408 0.131158 0.605554 0.056 Uiso 1 1 calc R U . . .
N16 N 0.2327(3) 0.1700(7) 0.2288(4) 0.088(4) Uani 1 1 d . . . . .
H16A H 0.239076 0.145019 0.250457 0.106 Uiso 1 1 calc R U . . .
H16B H 0.206270 0.182250 0.216003 0.106 Uiso 1 1 calc R U . . .
C5 C 0.4762(3) 0.2545(9) 0.5421(3) 0.054(3) Uani 1 1 d . . . . .
C72 C 0.3917(3) 0.2396(9) 0.1578(3) 0.054(3) Uani 1 1 d . . . . .
H72 H 0.386046 0.173920 0.152472 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3194(3) -0.0472(8) 0.1539(3) 0.059(3) Uani 1 1 d . . . . .
H47 H 0.296855 -0.077415 0.135716 0.071 Uiso 1 1 calc R U . . .
O6 O 0.4734(3) 0.9232(7) 0.6791(3) 0.109(4) Uani 1 1 d . . . . .
O11 O 0.1873(4) 0.0695(14) 0.3944(6) 0.236(12) Uani 1 1 d . . . . .
F9 F 0.2108(3) 0.0273(9) 0.3325(4) 0.180(6) Uani 1 1 d . . . . .
F12 F 0.0808(5) 0.2271(6) 0.2449(4) 0.188(7) Uani 1 1 d . . . . .
C10 C 0.3623(4) 0.0524(6) 0.3973(3) 0.059(3) Uani 1 1 d . . . . .
C48 C 0.3162(3) 0.0490(7) 0.1633(3) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.291819 0.084318 0.150057 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3626(3) 0.6401(7) 0.5441(3) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.355381 0.700970 0.550843 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3563(3) -0.0968(8) 0.1717(3) 0.056(3) Uani 1 1 d . . . . .
H46 H 0.360057 -0.160553 0.165241 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3869(3) -0.0512(7) 0.1989(3) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.412156 -0.084166 0.211716 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4140(4) 0.1678(7) 0.4294(3) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.436342 0.209933 0.430157 0.077 Uiso 1 1 calc R U . . .
F7 F 0.2211(4) 0.1717(11) 0.3226(3) 0.149(5) Uani 1 1 d . . . . .
C2 C 0.5071(4) 0.3800(10) 0.5970(3) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.516833 0.424417 0.616206 0.085 Uiso 1 1 calc R U . . .
C17 C 0.3111(4) 0.1760(8) 0.2973(4) 0.077(4) Uani 1 1 d . . . . .
H17 H 0.301733 0.240360 0.294837 0.092 Uiso 1 1 calc R U . . .
O9 O 0.4375(3) 0.9392(6) 0.4690(5) 0.154(6) Uani 1 1 d . . . . .
C13 C 0.3348(4) 0.0429(7) 0.3345(3) 0.060(3) Uani 1 1 d . . . . .
C4 C 0.5151(3) 0.2371(11) 0.5695(4) 0.078(4) Uani 1 1 d . . . . .
H4 H 0.530714 0.181038 0.569028 0.094 Uiso 1 1 calc R U . . .
F4 F 0.4144(4) 0.8406(8) 0.5510(3) 0.149(4) Uani 1 1 d . . . . .
C24 C 0.2835(4) 0.2940(9) 0.1398(3) 0.069(4) Uani 1 1 d . . . . .
H24 H 0.307464 0.306238 0.132876 0.082 Uiso 1 1 calc R U . . .
O8 O 0.3743(4) 0.8397(13) 0.4672(5) 0.206(10) Uani 1 1 d . . . . .
O7 O 0.4418(4) 0.7783(7) 0.4921(4) 0.124(4) Uani 1 1 d . . . . .
C3 C 0.5301(4) 0.3029(13) 0.5970(3) 0.084(5) Uani 1 1 d . . . . .
H3 H 0.556352 0.293143 0.615664 0.100 Uiso 1 1 calc R U . . .
F6 F 0.4090(4) 0.9867(8) 0.5333(3) 0.154(4) Uani 1 1 d . . . . .
C21 C 0.2133(4) 0.2582(10) 0.1565(6) 0.096(6) Uani 1 1 d . . . . .
H21 H 0.189255 0.243269 0.162962 0.115 Uiso 1 1 calc R U . . .
O4 O 0.4674(5) 1.0911(9) 0.6596(5) 0.218(11) Uani 1 1 d . . . . .
F5 F 0.4726(5) 0.9199(10) 0.5489(4) 0.184(6) Uani 1 1 d . . . . .
C18 C 0.3202(5) 0.1338(7) 0.3294(4) 0.085(5) Uani 1 1 d . . . . .
H18 H 0.316473 0.167867 0.348933 0.102 Uiso 1 1 calc R U . . .
C75 C 0.2166(5) 0.1071(10) 0.3460(6) 0.098(5) Uani 1 1 d . . . . .
C9 C 0.3967(5) 0.1107(8) 0.3998(4) 0.085(5) Uani 1 1 d . . . . .
H9 H 0.408220 0.110910 0.380884 0.102 Uiso 1 1 calc R U . . .
C22 C 0.2088(5) 0.3024(12) 0.1246(6) 0.114(8) Uani 1 1 d . . . . .
H22 H 0.181698 0.320984 0.108866 0.137 Uiso 1 1 calc R U . . .
F2 F 0.4755(5) 1.0595(11) 0.5993(5) 0.240(10) Uani 1 1 d . . . . .
F11 F 0.0551(5) 0.2968(9) 0.1906(5) 0.213(7) Uani 1 1 d . . . . .
C23 C 0.2432(5) 0.3192(11) 0.1158(4) 0.099(6) Uani 1 1 d . . . . .
H23 H 0.240561 0.348119 0.093305 0.119 Uiso 1 1 calc R U . . .
F1 F 0.5299(4) 1.0136(12) 0.6479(7) 0.270(12) Uani 1 1 d . . . . .
C76 C 0.0915(8) 0.2639(13) 0.2176(7) 0.139(9) Uani 1 1 d . . . . .
C74 C 0.4286(10) 0.9019(13) 0.5314(7) 0.149(10) Uani 1 1 d . . . . .
O18 O 0.500000 0.8904(5) 0.250000 0.069(3) Uani 1 2 d GS T P . .
O16 O 0.5037(2) 0.5771(5) 0.3136(3) 0.104(3) Uani 1 1 d G . . . .
O19 O 0.2425(5) 0.0565(13) 0.4643(3) 0.288(16) Uani 1 1 d G . . . .
F3 F 0.4854(6) 0.9007(10) 0.6130(5) 0.247(9) Uani 1 1 d . . . . .
C73 C 0.4900(11) 0.990(3) 0.6231(9) 0.186(11) Uiso 1 1 d . . . . .
O0AA O 0.4384(5) 0.2970(14) 0.6551(6) 0.217(10) Uani 1 1 d . . . . .
O3AA O 0.2534(7) 0.109(3) 0.0305(6) 0.332(18) Uani 1 1 d . . . . .
O4AA O 0.3327(8) -0.1243(11) 0.5592(5) 0.229(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N5 2.004(7) . ?
Fe1 N4 1.959(7) . ?
Fe1 N6 1.964(7) . ?
Fe1 N3 1.982(7) . ?
Fe1 N2 1.977(8) . ?
Fe1 N1 2.000(7) . ?
Fe2 N14 1.994(7) . ?
Fe2 N12 2.003(7) . ?
Fe2 N15 1.957(8) . ?
Fe2 N10 1.987(8) . ?
Fe2 N13 1.970(7) . ?
Fe2 N11 1.972(9) . ?
S4 O14 1.408(8) . ?
S4 O15 1.454(8) . ?
S4 O13 1.427(8) . ?
S4 C76 1.743(16) . ?
S3 O12 1.425(9) . ?
S3 O10 1.520(10) . ?
S3 O11 1.400(11) . ?
S3 C75 1.808(15) . ?
S2 O9 1.501(13) . ?
S2 O8 1.482(12) . ?
S2 O7 1.409(10) . ?
S2 C74 1.76(2) . ?
S1 O5 1.440(9) . ?
S1 O6 1.422(9) . ?
S1 O4 1.469(14) . ?
S1 C73 1.81(3) . ?
O3 C61 1.394(9) . ?
O3 C58 1.375(9) . ?
O2 C37 1.409(10) . ?
O2 C34 1.391(10) . ?
N5 C54 1.300(10) . ?
N5 C55 1.446(10) . ?
N14 C64 1.453(10) . ?
N14 C67 1.299(11) . ?
N4 C29 1.367(11) . ?
N4 C25 1.338(11) . ?
N12 C40 1.445(11) . ?
N12 C43 1.314(11) . ?
N6 C53 1.345(11) . ?
N6 C49 1.352(12) . ?
N3 C31 1.449(11) . ?
N3 C30 1.308(11) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C54 1.339(11) . ?
N15 C68 1.356(12) . ?
N15 C72 1.355(12) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C30 1.366(11) . ?
F8 C75 1.44(2) . ?
N18 H18A 0.8800 . ?
N18 H18B 0.8800 . ?
N18 C67 1.339(12) . ?
N10 C16 1.424(14) . ?
N10 C19 1.313(13) . ?
N2 C1 1.339(13) . ?
N2 C5 1.362(14) . ?
O1 C10 1.365(13) . ?
O1 C13 1.391(14) . ?
N13 C44 1.375(12) . ?
N13 C48 1.322(12) . ?
N1 C6 1.307(12) . ?
N1 C7 1.464(13) . ?
N11 C20 1.363(14) . ?
N11 C24 1.311(15) . ?
C61 C62 1.377(12) . ?
C61 C66 1.372(11) . ?
C54 C53 1.470(12) . ?
C64 C65 1.359(11) . ?
C64 C63 1.386(11) . ?
C55 C56 1.399(11) . ?
C55 C60 1.380(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.355(11) . ?
C58 C59 1.381(11) . ?
C58 C57 1.399(11) . ?
C29 C30 1.462(12) . ?
C29 C28 1.378(13) . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
N17 C43 1.349(12) . ?
C40 C39 1.378(12) . ?
C40 C41 1.386(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(12) . ?
C31 C36 1.382(12) . ?
C31 C32 1.404(12) . ?
C53 C52 1.388(12) . ?
C39 H39 0.9500 . ?
C39 C38 1.401(12) . ?
C68 C67 1.495(12) . ?
C68 C69 1.387(13) . ?
C60 H60 0.9500 . ?
C37 C38 1.383(12) . ?
C37 C42 1.363(13) . ?
C57 H57 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.391(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(11) . ?
C34 C33 1.391(12) . ?
C34 C35 1.359(12) . ?
C66 H66 0.9500 . ?
C63 H63 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.388(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(12) . ?
C44 C43 1.469(13) . ?
C44 C45 1.359(13) . ?
C38 H38 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.372(13) . ?
F10 C76 1.25(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.383(13) . ?
C42 H42 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.398(13) . ?
C11 C10 1.376(13) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.388(13) . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.392(14) . ?
C15 C14 1.380(15) . ?
C12 H12 0.9500 . ?
C12 C7 1.377(12) . ?
C6 N7 1.332(14) . ?
C6 C5 1.457(16) . ?
C7 C8 1.369(14) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(13) . ?
C16 C17 1.413(14) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.358(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(13) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
C1 H1 0.9500 . ?
C1 C2 1.347(15) . ?
C19 C20 1.438(18) . ?
C19 N16 1.374(14) . ?
C20 C21 1.413(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(13) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(15) . ?
C50 H50 0.9500 . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
C5 C4 1.409(15) . ?
C72 H72 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.414(14) . ?
C47 C46 1.389(16) . ?
F9 C75 1.227(16) . ?
F12 C76 1.345(18) . ?
C10 C9 1.393(16) . ?
C48 H48 0.9500 . ?
C27 H27 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.369(14) . ?
C45 H45 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.368(16) . ?
F7 C75 1.337(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.330(18) . ?
C13 C18 1.358(16) . ?
C4 H4 0.9500 . ?
C4 C3 1.38(2) . ?
F4 C74 1.35(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.413(17) . ?
C3 H3 0.9500 . ?
F6 C74 1.37(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(3) . ?
F5 C74 1.43(3) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.34(3) . ?
F2 C73 1.32(4) . ?
F11 C76 1.40(3) . ?
C23 H23 0.9500 . ?
F1 C73 1.41(3) . ?
F3 C73 1.31(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
N4 Fe1 N5 90.2(3) . . ?
N4 Fe1 N6 95.6(3) . . ?
N4 Fe1 N3 80.8(3) . . ?
N4 Fe1 N2 94.0(3) . . ?
N4 Fe1 N1 174.0(3) . . ?
N6 Fe1 N5 80.1(3) . . ?
N6 Fe1 N3 174.3(3) . . ?
N6 Fe1 N2 93.2(3) . . ?
N6 Fe1 N1 87.4(3) . . ?
N3 Fe1 N5 95.5(3) . . ?
N3 Fe1 N1 96.6(3) . . ?
N2 Fe1 N5 172.4(3) . . ?
N2 Fe1 N3 91.5(3) . . ?
N2 Fe1 N1 80.7(3) . . ?
N1 Fe1 N5 95.4(3) . . ?
N14 Fe2 N12 95.1(3) . . ?
N15 Fe2 N14 80.3(3) . . ?
N15 Fe2 N12 89.2(3) . . ?
N15 Fe2 N10 172.6(3) . . ?
N15 Fe2 N13 95.5(3) . . ?
N15 Fe2 N11 93.3(4) . . ?
N10 Fe2 N14 95.3(3) . . ?
N10 Fe2 N12 97.2(3) . . ?
N13 Fe2 N14 173.9(3) . . ?
N13 Fe2 N12 80.4(3) . . ?
N13 Fe2 N10 89.3(3) . . ?
N13 Fe2 N11 95.3(3) . . ?
N11 Fe2 N14 89.4(3) . . ?
N11 Fe2 N12 175.2(3) . . ?
N11 Fe2 N10 80.6(4) . . ?
O14 S4 O15 112.8(5) . . ?
O14 S4 O13 111.7(6) . . ?
O14 S4 C76 104.3(9) . . ?
O15 S4 C76 107.7(10) . . ?
O13 S4 O15 115.1(5) . . ?
O13 S4 C76 104.0(7) . . ?
O12 S3 O10 114.5(5) . . ?
O12 S3 C75 102.8(6) . . ?
O10 S3 C75 96.4(8) . . ?
O11 S3 O12 122.1(11) . . ?
O11 S3 O10 114.5(9) . . ?
O11 S3 C75 100.4(10) . . ?
O9 S2 C74 106.5(10) . . ?
O8 S2 O9 115.8(7) . . ?
O8 S2 C74 113.2(14) . . ?
O7 S2 O9 112.5(7) . . ?
O7 S2 O8 106.7(10) . . ?
O7 S2 C74 101.1(9) . . ?
O5 S1 O4 119.9(7) . . ?
O5 S1 C73 105.3(12) . . ?
O6 S1 O5 113.2(6) . . ?
O6 S1 O4 116.9(9) . . ?
O6 S1 C73 107.7(13) . . ?
O4 S1 C73 89.2(15) . . ?
C58 O3 C61 115.7(6) . . ?
C34 O2 C37 115.4(6) . . ?
C54 N5 Fe1 115.4(5) . . ?
C54 N5 C55 117.2(7) . . ?
C55 N5 Fe1 127.0(5) . . ?
C64 N14 Fe2 127.5(5) . . ?
C67 N14 Fe2 116.4(6) . . ?
C67 N14 C64 116.1(7) . . ?
C29 N4 Fe1 115.6(6) . . ?
C25 N4 Fe1 126.7(6) . . ?
C25 N4 C29 117.7(8) . . ?
C40 N12 Fe2 128.7(5) . . ?
C43 N12 Fe2 115.1(6) . . ?
C43 N12 C40 116.1(7) . . ?
C53 N6 Fe1 115.8(6) . . ?
C53 N6 C49 117.1(8) . . ?
C49 N6 Fe1 126.9(6) . . ?
C31 N3 Fe1 128.5(6) . . ?
C30 N3 Fe1 115.4(6) . . ?
C30 N3 C31 116.1(7) . . ?
H9A N9 H9B 120.0 . . ?
C54 N9 H9A 120.0 . . ?
C54 N9 H9B 120.0 . . ?
C68 N15 Fe2 116.6(6) . . ?
C72 N15 Fe2 127.1(7) . . ?
C72 N15 C68 116.3(9) . . ?
H8A N8 H8B 120.0 . . ?
C30 N8 H8A 120.0 . . ?
C30 N8 H8B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
C67 N18 H18A 120.0 . . ?
C67 N18 H18B 120.0 . . ?
C16 N10 Fe2 127.4(6) . . ?
C19 N10 Fe2 114.2(8) . . ?
C19 N10 C16 118.2(9) . . ?
C1 N2 Fe1 126.8(8) . . ?
C1 N2 C5 118.8(9) . . ?
C5 N2 Fe1 114.0(7) . . ?
C10 O1 C13 115.4(8) . . ?
C44 N13 Fe2 115.6(6) . . ?
C48 N13 Fe2 126.2(7) . . ?
C48 N13 C44 118.1(8) . . ?
C6 N1 Fe1 115.2(7) . . ?
C6 N1 C7 116.6(8) . . ?
C7 N1 Fe1 128.1(6) . . ?
C20 N11 Fe2 115.3(8) . . ?
C24 N11 Fe2 127.2(8) . . ?
C24 N11 C20 117.6(10) . . ?
C62 C61 O3 118.8(7) . . ?
C66 C61 O3 121.7(7) . . ?
C66 C61 C62 119.4(7) . . ?
N5 C54 N9 126.3(8) . . ?
N5 C54 C53 114.9(7) . . ?
N9 C54 C53 118.8(7) . . ?
C65 C64 N14 120.4(7) . . ?
C65 C64 C63 120.0(7) . . ?
C63 C64 N14 119.6(7) . . ?
C56 C55 N5 119.1(7) . . ?
C60 C55 N5 121.1(7) . . ?
C60 C55 C56 119.8(7) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(7) . . ?
C57 C56 H56 120.0 . . ?
O3 C58 C59 118.8(7) . . ?
O3 C58 C57 122.4(7) . . ?
C59 C58 C57 118.9(7) . . ?
N4 C29 C30 112.6(8) . . ?
N4 C29 C28 122.1(8) . . ?
C28 C29 C30 125.3(8) . . ?
H17A N17 H17B 120.0 . . ?
C43 N17 H17A 120.0 . . ?
C43 N17 H17B 120.0 . . ?
C39 C40 N12 121.4(8) . . ?
C39 C40 C41 120.2(8) . . ?
C41 C40 N12 118.4(8) . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(7) . . ?
C60 C59 H59 119.8 . . ?
C36 C31 N3 122.1(8) . . ?
C36 C31 C32 118.4(8) . . ?
C32 C31 N3 119.4(7) . . ?
N6 C53 C54 113.5(7) . . ?
N6 C53 C52 122.9(8) . . ?
C52 C53 C54 123.6(8) . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(8) . . ?
C38 C39 H39 120.0 . . ?
N15 C68 C67 112.3(8) . . ?
N15 C68 C69 124.3(8) . . ?
C69 C68 C67 123.5(9) . . ?
C55 C60 C59 119.7(8) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C38 C37 O2 118.9(8) . . ?
C42 C37 O2 120.4(8) . . ?
C42 C37 C38 120.5(8) . . ?
C56 C57 C58 121.2(8) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(7) . . ?
C66 C65 H65 119.9 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.1(7) . . ?
C63 C62 H62 120.0 . . ?
C33 C34 O2 120.5(8) . . ?
C35 C34 O2 118.9(8) . . ?
C35 C34 C33 120.5(8) . . ?
C61 C66 C65 120.6(8) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C64 C63 C62 119.6(7) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C31 C36 H36 119.4 . . ?
C31 C36 C35 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
N3 C30 N8 125.2(8) . . ?
N3 C30 C29 115.7(7) . . ?
N8 C30 C29 119.1(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(8) . . ?
C33 C32 H32 120.0 . . ?
N13 C44 C43 112.7(7) . . ?
C45 C44 N13 121.9(8) . . ?
C45 C44 C43 125.3(9) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.8(8) . . ?
C37 C38 H38 120.6 . . ?
N14 C67 N18 127.6(8) . . ?
N14 C67 C68 114.4(8) . . ?
N18 C67 C68 117.9(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(8) . . ?
C42 C41 H41 120.4 . . ?
C53 C52 H52 120.9 . . ?
C51 C52 C53 118.3(9) . . ?
C51 C52 H52 120.9 . . ?
C37 C42 C41 121.3(9) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(8) . . ?
C32 C33 H33 119.8 . . ?
N4 C25 H25 118.8 . . ?
N4 C25 C26 122.4(8) . . ?
C26 C25 H25 118.8 . . ?
C34 C35 C36 119.4(8) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(9) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 C11 119.5(9) . . ?
C7 C12 H12 120.2 . . ?
N1 C6 N7 124.1(11) . . ?
N1 C6 C5 115.1(10) . . ?
N7 C6 C5 120.7(10) . . ?
C12 C7 N1 120.9(8) . . ?
C8 C7 N1 118.6(9) . . ?
C8 C7 C12 120.4(10) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.4(9) . . ?
C27 C28 H28 120.3 . . ?
C68 C69 H69 121.2 . . ?
C70 C69 C68 117.6(10) . . ?
C70 C69 H69 121.2 . . ?
C15 C16 N10 121.7(8) . . ?
C15 C16 C17 116.6(11) . . ?
C17 C16 N10 121.7(9) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.1(9) . . ?
C13 C14 H14 120.5 . . ?
N12 C43 N17 125.3(8) . . ?
N12 C43 C44 115.4(8) . . ?
N17 C43 C44 119.2(8) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(9) . . ?
C50 C51 H51 119.8 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(10) . . ?
C71 C70 H70 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C6 N7 H7A 120.0 . . ?
C6 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.9(12) . . ?
C2 C1 H1 119.1 . . ?
N10 C19 C20 117.1(10) . . ?
N10 C19 N16 122.6(14) . . ?
N16 C19 C20 120.2(11) . . ?
N11 C20 C19 112.6(9) . . ?
N11 C20 C21 121.4(15) . . ?
C21 C20 C19 126.1(14) . . ?
N6 C49 H49 118.4 . . ?
N6 C49 C50 123.2(9) . . ?
C50 C49 H49 118.4 . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C72 119.1(9) . . ?
C72 C71 H71 120.4 . . ?
C51 C50 C49 118.2(9) . . ?
C51 C50 H50 120.9 . . ?
C49 C50 H50 120.9 . . ?
C19 N16 H16A 120.0 . . ?
C19 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
N2 C5 C6 114.4(9) . . ?
N2 C5 C4 119.7(12) . . ?
C4 C5 C6 125.8(12) . . ?
N15 C72 C71 122.6(11) . . ?
N15 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.7(9) . . ?
O1 C10 C11 119.8(9) . . ?
O1 C10 C9 121.2(9) . . ?
C11 C10 C9 118.9(10) . . ?
N13 C48 C47 122.2(10) . . ?
N13 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C28 C27 H27 121.0 . . ?
C26 C27 C28 118.1(9) . . ?
C26 C27 H27 121.0 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.1(9) . . ?
C45 C46 H46 120.9 . . ?
C44 C45 C46 120.9(10) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(10) . . ?
C9 C8 H8 120.0 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(13) . . ?
C3 C2 H2 119.1 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(10) . . ?
C18 C17 H17 119.0 . . ?
O1 C13 C14 117.8(9) . . ?
C18 C13 O1 122.3(9) . . ?
C18 C13 C14 119.9(11) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(14) . . ?
C3 C4 H4 120.5 . . ?
N11 C24 H24 118.7 . . ?
N11 C24 C23 122.5(15) . . ?
C23 C24 H24 118.7 . . ?
C2 C3 C4 118.8(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(16) . . ?
C22 C21 H21 120.3 . . ?
C17 C18 C13 121.1(10) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
F8 C75 S3 102.5(11) . . ?
F9 C75 S3 120.0(14) . . ?
F9 C75 F8 101.4(12) . . ?
F9 C75 F7 111.0(17) . . ?
F7 C75 S3 113.5(10) . . ?
F7 C75 F8 106.2(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(10) . . ?
C8 C9 H9 119.6 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.7(15) . . ?
C23 C22 H22 120.7 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(18) . . ?
C22 C23 H23 119.8 . . ?
F10 C76 S4 118.9(15) . . ?
F10 C76 F12 106(2) . . ?
F10 C76 F11 106.7(15) . . ?
F12 C76 S4 111.0(11) . . ?
F12 C76 F11 109.3(18) . . ?
F11 C76 S4 105.1(17) . . ?
F4 C74 S2 113.7(18) . . ?
F4 C74 F6 104.6(17) . . ?
F4 C74 F5 110(2) . . ?
F6 C74 S2 112.6(17) . . ?
F6 C74 F5 105(2) . . ?
F5 C74 S2 110.2(16) . . ?
F2 C73 S1 106(2) . . ?
F2 C73 F1 111(3) . . ?
F1 C73 S1 103(2) . . ?
F3 C73 S1 98(3) . . ?
F3 C73 F2 121(3) . . ?
F3 C73 F1 115(3) . . ?

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 N5 C54 N9 -176.7(6) . . . . ?
Fe1 N5 C54 C53 4.4(8) . . . . ?
Fe1 N5 C55 C56 104.9(8) . . . . ?
Fe1 N5 C55 C60 -75.5(9) . . . . ?
Fe1 N4 C29 C30 -2.2(9) . . . . ?
Fe1 N4 C29 C28 -179.8(7) . . . . ?
Fe1 N4 C25 C26 179.7(7) . . . . ?
Fe1 N6 C53 C54 -3.6(9) . . . . ?
Fe1 N6 C53 C52 174.4(6) . . . . ?
Fe1 N6 C49 C50 -173.6(7) . . . . ?
Fe1 N3 C31 C36 -71.5(10) . . . . ?
Fe1 N3 C31 C32 108.0(8) . . . . ?
Fe1 N3 C30 N8 -179.8(7) . . . . ?
Fe1 N3 C30 C29 0.0(10) . . . . ?
Fe1 N2 C1 C2 171.9(8) . . . . ?
Fe1 N2 C5 C6 6.6(10) . . . . ?
Fe1 N2 C5 C4 -173.7(7) . . . . ?
Fe1 N1 C6 N7 172.8(8) . . . . ?
Fe1 N1 C6 C5 -3.9(10) . . . . ?
Fe1 N1 C7 C12 -76.0(10) . . . . ?
Fe1 N1 C7 C8 107.3(10) . . . . ?
Fe2 N14 C64 C65 105.9(8) . . . . ?
Fe2 N14 C64 C63 -74.7(9) . . . . ?
Fe2 N14 C67 N18 -177.1(7) . . . . ?
Fe2 N14 C67 C68 0.2(9) . . . . ?
Fe2 N12 C40 C39 -75.0(9) . . . . ?
Fe2 N12 C40 C41 105.3(8) . . . . ?
Fe2 N12 C43 N17 174.1(7) . . . . ?
Fe2 N12 C43 C44 -10.0(10) . . . . ?
Fe2 N15 C68 C67 1.5(9) . . . . ?
Fe2 N15 C68 C69 -177.6(7) . . . . ?
Fe2 N15 C72 C71 179.8(7) . . . . ?
Fe2 N10 C16 C15 -72.4(10) . . . . ?
Fe2 N10 C16 C17 106.1(10) . . . . ?
Fe2 N10 C19 C20 3.3(10) . . . . ?
Fe2 N10 C19 N16 -173.9(7) . . . . ?
Fe2 N13 C44 C43 1.2(10) . . . . ?
Fe2 N13 C44 C45 176.8(7) . . . . ?
Fe2 N13 C48 C47 -174.2(8) . . . . ?
Fe2 N11 C20 C19 -2.0(10) . . . . ?
Fe2 N11 C20 C21 177.7(7) . . . . ?
Fe2 N11 C24 C23 -177.0(9) . . . . ?
O3 C61 C62 C63 176.6(7) . . . . ?
O3 C61 C66 C65 -179.0(7) . . . . ?
O3 C58 C59 C60 178.5(7) . . . . ?
O3 C58 C57 C56 -179.8(7) . . . . ?
O2 C37 C38 C39 177.2(7) . . . . ?
O2 C37 C42 C41 -177.9(8) . . . . ?
O2 C34 C33 C32 -178.1(8) . . . . ?
O2 C34 C35 C36 175.8(8) . . . . ?
N5 C54 C53 N6 -0.6(10) . . . . ?
N5 C54 C53 C52 -178.6(8) . . . . ?
N5 C55 C56 C57 -179.2(7) . . . . ?
N5 C55 C60 C59 177.9(7) . . . . ?
N14 C64 C65 C66 179.1(7) . . . . ?
N14 C64 C63 C62 178.3(7) . . . . ?
N4 C29 C30 N3 1.4(11) . . . . ?
N4 C29 C30 N8 -178.8(7) . . . . ?
N4 C29 C28 C27 -1.7(14) . . . . ?
N4 C25 C26 C27 2.5(15) . . . . ?
N12 C40 C39 C38 178.6(7) . . . . ?
N12 C40 C41 C42 -179.2(8) . . . . ?
N6 C53 C52 C51 0.9(12) . . . . ?
N6 C49 C50 C51 -1.5(14) . . . . ?
N3 C31 C36 C35 177.6(8) . . . . ?
N3 C31 C32 C33 -179.9(8) . . . . ?
N9 C54 C53 N6 -179.6(7) . . . . ?
N9 C54 C53 C52 2.4(12) . . . . ?
N15 C68 C67 N14 -1.1(10) . . . . ?
N15 C68 C67 N18 176.5(8) . . . . ?
N15 C68 C69 C70 -1.7(13) . . . . ?
O14 S4 C76 F10 65.2(18) . . . . ?
O14 S4 C76 F12 -57(2) . . . . ?
O14 S4 C76 F11 -175.5(12) . . . . ?
N10 C16 C17 C18 178.7(11) . . . . ?
N10 C19 C20 N11 -0.9(12) . . . . ?
N10 C19 C20 C21 179.4(9) . . . . ?
N2 C1 C2 C3 2.2(18) . . . . ?
N2 C5 C4 C3 -0.1(15) . . . . ?
O1 C10 C9 C8 178.7(12) . . . . ?
O1 C13 C18 C17 -179.4(12) . . . . ?
N13 C44 C43 N12 5.8(11) . . . . ?
N13 C44 C43 N17 -178.0(8) . . . . ?
N13 C44 C45 C46 -0.5(15) . . . . ?
N1 C6 C5 N2 -1.7(12) . . . . ?
N1 C6 C5 C4 178.6(9) . . . . ?
N1 C7 C8 C9 177.1(11) . . . . ?
N11 C20 C21 C22 -0.8(17) . . . . ?
N11 C24 C23 C22 0(2) . . . . ?
C61 O3 C58 C59 142.2(7) . . . . ?
C61 O3 C58 C57 -38.4(10) . . . . ?
C61 C62 C63 C64 2.7(12) . . . . ?
C54 N5 C55 C56 -68.7(9) . . . . ?
C54 N5 C55 C60 111.0(9) . . . . ?
C54 C53 C52 C51 178.7(8) . . . . ?
C64 N14 C67 N18 2.0(13) . . . . ?
C64 N14 C67 C68 179.4(7) . . . . ?
C64 C65 C66 C61 2.4(13) . . . . ?
C55 N5 C54 N9 -2.4(11) . . . . ?
C55 N5 C54 C53 178.7(6) . . . . ?
C55 C56 C57 C58 0.3(12) . . . . ?
C56 C55 C60 C59 -2.5(12) . . . . ?
C58 O3 C61 C62 136.1(7) . . . . ?
C58 O3 C61 C66 -46.8(10) . . . . ?
C58 C59 C60 C55 2.4(12) . . . . ?
O15 S4 C76 F10 -174.6(16) . . . . ?
O15 S4 C76 F12 63(2) . . . . ?
O15 S4 C76 F11 -55.3(14) . . . . ?
C29 N4 C25 C26 -2.2(13) . . . . ?
C29 C28 C27 C26 1.9(15) . . . . ?
O12 S3 C75 F8 63.0(10) . . . . ?
O12 S3 C75 F9 174.3(16) . . . . ?
O12 S3 C75 F7 -51.1(15) . . . . ?
C40 N12 C43 N17 -3.4(13) . . . . ?
C40 N12 C43 C44 172.5(7) . . . . ?
C40 C39 C38 C37 0.3(12) . . . . ?
C40 C41 C42 C37 1.1(14) . . . . ?
C59 C58 C57 C56 -0.4(12) . . . . ?
C31 N3 C30 N8 -0.3(12) . . . . ?
C31 N3 C30 C29 179.5(7) . . . . ?
C31 C36 C35 C34 3.3(14) . . . . ?
C31 C32 C33 C34 1.3(14) . . . . ?
C53 N6 C49 C50 2.3(13) . . . . ?
C53 C52 C51 C50 0.0(13) . . . . ?
C39 C40 C41 C42 1.1(13) . . . . ?
C68 N15 C72 C71 0.8(14) . . . . ?
C68 C69 C70 C71 -0.6(13) . . . . ?
C60 C55 C56 C57 1.1(12) . . . . ?
C37 O2 C34 C33 -42.1(11) . . . . ?
C37 O2 C34 C35 139.6(8) . . . . ?
C57 C58 C59 C60 -1.0(12) . . . . ?
C65 C64 C63 C62 -2.3(12) . . . . ?
C62 C61 C66 C65 -1.9(12) . . . . ?
C34 O2 C37 C38 138.4(8) . . . . ?
C34 O2 C37 C42 -46.1(11) . . . . ?
C66 C61 C62 C63 -0.7(12) . . . . ?
C63 C64 C65 C66 -0.3(12) . . . . ?
C36 C31 C32 C33 -0.4(13) . . . . ?
O5 S1 C73 F2 64(2) . . . . ?
O5 S1 C73 F1 -178.9(18) . . . . ?
O5 S1 C73 F3 -61(2) . . . . ?
C30 N3 C31 C36 109.2(10) . . . . ?
C30 N3 C31 C32 -71.3(10) . . . . ?
C30 C29 C28 C27 -179.1(9) . . . . ?
C32 C31 C36 C35 -1.9(13) . . . . ?
O13 S4 C76 F10 -52(2) . . . . ?
O13 S4 C76 F12 -174.7(17) . . . . ?
O13 S4 C76 F11 67.3(15) . . . . ?
C44 N13 C48 C47 2.4(14) . . . . ?
C38 C37 C42 C41 -2.5(14) . . . . ?
O10 S3 C75 F8 -179.9(9) . . . . ?
O10 S3 C75 F9 -68.6(17) . . . . ?
O10 S3 C75 F7 65.9(14) . . . . ?
C67 N14 C64 C65 -73.2(10) . . . . ?
C67 N14 C64 C63 106.2(9) . . . . ?
C67 C68 C69 C70 179.3(8) . . . . ?
C41 C40 C39 C38 -1.7(12) . . . . ?
C52 C51 C50 C49 0.3(14) . . . . ?
C42 C37 C38 C39 1.7(13) . . . . ?
C11 C12 C7 N1 180.0(8) . . . . ?
C11 C12 C7 C8 -3.4(14) . . . . ?
C11 C10 C9 C8 -5(2) . . . . ?
C33 C34 C35 C36 -2.4(14) . . . . ?
C25 N4 C29 C30 179.5(7) . . . . ?
C25 N4 C29 C28 1.8(12) . . . . ?
C25 C26 C27 C28 -2.3(15) . . . . ?
C35 C34 C33 C32 0.2(14) . . . . ?
C15 C16 C17 C18 -2.7(17) . . . . ?
C15 C14 C13 O1 179.0(9) . . . . ?
C15 C14 C13 C18 0.4(16) . . . . ?
C12 C11 C10 O1 178.4(9) . . . . ?
C12 C11 C10 C9 1.7(16) . . . . ?
C12 C7 C8 C9 0.4(18) . . . . ?
C6 N1 C7 C12 101.2(10) . . . . ?
C6 N1 C7 C8 -75.5(12) . . . . ?
C6 C5 C4 C3 179.5(10) . . . . ?
C7 N1 C6 N7 -4.7(14) . . . . ?
C7 N1 C6 C5 178.6(8) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C28 C29 C30 N3 179.0(9) . . . . ?
C28 C29 C30 N8 -1.2(13) . . . . ?
C69 C68 C67 N14 178.0(8) . . . . ?
C69 C68 C67 N18 -4.4(13) . . . . ?
C69 C70 C71 C72 2.8(15) . . . . ?
C16 N10 C19 C20 -179.6(8) . . . . ?
C16 N10 C19 N16 3.3(12) . . . . ?
C16 C15 C14 C13 -1.2(14) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C14 C15 C16 N10 -179.1(8) . . . . ?
C14 C15 C16 C17 2.3(13) . . . . ?
C14 C13 C18 C17 -1(2) . . . . ?
C43 N12 C40 C39 102.1(9) . . . . ?
C43 N12 C40 C41 -77.6(10) . . . . ?
C43 C44 C45 C46 174.6(9) . . . . ?
C70 C71 C72 N15 -3.0(16) . . . . ?
N7 C6 C5 N2 -178.6(9) . . . . ?
N7 C6 C5 C4 1.7(16) . . . . ?
C1 N2 C5 C6 -179.2(9) . . . . ?
C1 N2 C5 C4 0.5(14) . . . . ?
C1 C2 C3 C4 -1.8(19) . . . . ?
C19 N10 C16 C15 110.8(10) . . . . ?
C19 N10 C16 C17 -70.6(12) . . . . ?
C19 C20 C21 C22 178.8(11) . . . . ?
C20 N11 C24 C23 2.1(16) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C49 N6 C53 C54 180.0(7) . . . . ?
C49 N6 C53 C52 -2.0(12) . . . . ?
N16 C19 C20 N11 176.4(8) . . . . ?
N16 C19 C20 C21 -3.3(15) . . . . ?
C5 N2 C1 C2 -1.5(15) . . . . ?
C5 C4 C3 C2 0.8(17) . . . . ?
C72 N15 C68 C67 -179.3(8) . . . . ?
C72 N15 C68 C69 1.6(13) . . . . ?
C47 C46 C45 C44 -1.1(15) . . . . ?
O6 S1 C73 F2 -175(2) . . . . ?
O6 S1 C73 F1 -58(2) . . . . ?
O6 S1 C73 F3 60(2) . . . . ?
O11 S3 C75 F8 -63.5(13) . . . . ?
O11 S3 C75 F9 48(2) . . . . ?
O11 S3 C75 F7 -177.7(15) . . . . ?
C10 O1 C13 C14 143.7(10) . . . . ?
C10 O1 C13 C18 -37.6(16) . . . . ?
C10 C11 C12 C7 2.3(13) . . . . ?
C48 N13 C44 C43 -175.8(8) . . . . ?
C48 N13 C44 C45 -0.1(14) . . . . ?
C48 C47 C46 C45 3.2(15) . . . . ?
C46 C47 C48 N13 -4.0(16) . . . . ?
C45 C44 C43 N12 -169.7(9) . . . . ?
C45 C44 C43 N17 6.5(14) . . . . ?
O9 S2 C74 F4 -178.8(16) . . . . ?
O9 S2 C74 F6 63(2) . . . . ?
O9 S2 C74 F5 -54.4(13) . . . . ?
C13 O1 C10 C11 134.2(10) . . . . ?
C13 O1 C10 C9 -49.2(16) . . . . ?
C24 N11 C20 C19 178.8(9) . . . . ?
C24 N11 C20 C21 -1.5(14) . . . . ?
O8 S2 C74 F4 53(2) . . . . ?
O8 S2 C74 F6 -66(2) . . . . ?
O8 S2 C74 F5 177.1(12) . . . . ?
O7 S2 C74 F4 -61(2) . . . . ?
O7 S2 C74 F6 -179.7(18) . . . . ?
O7 S2 C74 F5 63.4(13) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
O4 S1 C73 F2 -57(2) . . . . ?
O4 S1 C73 F1 60(2) . . . . ?
O4 S1 C73 F3 178(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.044 0.250 42.8 8.8 '1 water'
2 0.000 -0.044 0.750 42.8 8.8 '1 water'
3 0.250 0.250 0.000 194.5 33.7 '2 methanol'
4 0.250 0.750 0.500 194.5 33.7 '2 methanol'
5 0.196 0.324 0.274 11.8 0.7 ?
6 0.196 0.676 0.774 11.8 0.7 ?
7 0.304 0.176 0.726 11.8 0.6 ?
8 0.304 0.824 0.226 11.8 0.7 ?
9 0.500 0.456 0.750 42.8 8.8 '1 water'
10 0.500 0.544 0.250 42.8 8.8 '1 water'
11 0.750 0.250 0.500 194.5 33.7 '2 methanol'
12 0.750 0.750 0.000 194.5 33.7 '2 methanol'
13 0.696 0.176 0.774 11.8 0.7 ?
14 0.696 0.824 0.274 11.8 0.7 ?
15 0.804 0.324 0.226 11.8 0.7 ?
16 0.804 0.676 0.726 11.8 0.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
