# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_Fe3
_database_code_depnum_ccdc_archive 'CCDC 1887902'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-29 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H55 Cl2 Fe N3), C4 H8 O, C4 H4 O'
_chemical_formula_sum            'C90 H122 Cl4 Fe2 N6 O2'
_chemical_formula_weight         1573.43
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.3638(3)
_cell_length_b                   34.6037(6)
_cell_length_c                   18.3685(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.600(2)
_cell_angle_gamma                90
_cell_volume                     8289.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23669
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      1.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.636
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_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                13319
_reflns_number_total             19015
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.801
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         19015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1006
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+46.4080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C68(H68), C77(H77), C39(H39), C36(H36), C27(H27), C80(H80), C65(H65), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C11(H11a,H11b), C58(H58a,H58b), C14(H14a,H14b), C13(H13a,
 H13b), C57(H57a,H57b), C15(H15a,H15b), C54(H54a,H54b), C52(H52a,H52b), C7(H7a,
 H7b), C48(H48a,H48b), C10(H10a,H10b), C51(H51a,H51b), C55(H55a,H55b), C16(H16a,
 H16b), C50(H50a,H50b), C9(H9a,H9b), C56(H56a,H56b), C8(H8a,H8b), C49(H49a,
 H49b), C87(H87a,H87b), C90(H90a,H90b), C89(H89a,H89b), C88(H88a,H88b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C44(H44), C75(H75), C33(H33), C74(H74), C34(H34), C61(H61), C62(H62),
 C25(H25), C73(H73), C32(H32), C63(H63), C23(H23), C24(H24), C85(H85), C83(H83),
  C86(H86), C84(H84)
2.d Idealised Me refined as rotating group:
 C69(H69a,H69b,H69c), C29(H29a,H29b,H29c), C70(H70a,H70b,H70c), C28(H28a,H28b,
 H28c), C38(H38a,H38b,H38c), C37(H37a,H37b,H37c), C82(H82a,H82b,H82c), C67(H67a,
 H67b,H67c), C81(H81a,H81b,H81c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c),
 C66(H66a,H66b,H66c), C41(H41a,H41b,H41c), C78(H78a,H78b,H78c), C79(H79a,H79b,
 H79c), C40(H40a,H40b,H40c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.78200(5) 0.37090(2) 0.17056(4) 0.02291(17) Uani 1 1 d . . . . .
Fe2 Fe 0.27439(6) 0.38074(2) 0.67407(4) 0.02454(18) Uani 1 1 d . . . . .
Cl2 Cl 0.63842(11) 0.33744(4) 0.12024(8) 0.0379(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92974(11) 0.33731(4) 0.22750(8) 0.0369(3) Uani 1 1 d . . . . .
Cl4 Cl 0.42589(11) 0.41210(4) 0.73115(8) 0.0387(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13508(12) 0.41523(4) 0.61777(8) 0.0404(3) Uani 1 1 d . . . . .
N1 N 0.8636(3) 0.42186(12) 0.1994(2) 0.0236(9) Uani 1 1 d . . . . .
N4 N 0.3452(3) 0.32820(12) 0.7092(2) 0.0273(9) Uani 1 1 d . . . . .
N5 N 0.3194(3) 0.35626(12) 0.5779(2) 0.0264(9) Uani 1 1 d . . . . .
N2 N 0.7277(3) 0.39457(13) 0.2640(2) 0.0271(9) Uani 1 1 d . . . . .
N6 N 0.2164(3) 0.36346(12) 0.7710(2) 0.0254(9) Uani 1 1 d . . . . .
N3 N 0.8288(3) 0.39008(12) 0.0713(2) 0.0262(9) Uani 1 1 d . . . . .
C1 C 0.8664(4) 0.43724(15) 0.2668(3) 0.0271(11) Uani 1 1 d . . . . .
C42 C 0.3456(4) 0.31599(15) 0.7799(3) 0.0274(11) Uani 1 1 d . . . . .
C2 C 0.9428(4) 0.46335(15) 0.2996(3) 0.0313(12) Uani 1 1 d . . . . .
C5 C 0.9293(4) 0.43240(15) 0.1570(3) 0.0259(11) Uani 1 1 d . . . . .
C4 C 1.0081(4) 0.45945(15) 0.1849(3) 0.0310(12) Uani 1 1 d . . . . .
C43 C 0.4118(4) 0.28687(15) 0.8141(3) 0.0319(12) Uani 1 1 d . . . . .
C46 C 0.4044(4) 0.31176(16) 0.6675(3) 0.0294(11) Uani 1 1 d . . . . .
C3 C 1.0128(4) 0.47289(16) 0.2563(4) 0.0369(13) Uani 1 1 d . . . . .
H3 H 1.0662 0.4895 0.2768 0.044 Uiso 1 1 calc R . . . .
C44 C 0.4737(4) 0.27052(16) 0.7695(3) 0.0346(13) Uani 1 1 d . . . . .
H44 H 0.5202 0.2515 0.7906 0.041 Uiso 1 1 calc R . . . .
C68 C 0.2480(5) 0.43756(17) 0.8492(3) 0.0353(13) Uani 1 1 d . . . . .
H68 H 0.3007 0.4196 0.8404 0.042 Uiso 1 1 calc R . . . .
C12 C 0.7787(4) 0.42316(15) 0.2990(3) 0.0267(11) Uani 1 1 d . . . . .
C6 C 0.9051(4) 0.41388(16) 0.0824(3) 0.0299(11) Uani 1 1 d . . . . .
C59 C 0.1303(4) 0.38187(16) 0.7923(3) 0.0301(12) Uani 1 1 d . . . . .
C53 C 0.2639(4) 0.33588(15) 0.8111(3) 0.0292(11) Uani 1 1 d . . . . .
C71 C 0.2822(4) 0.37053(16) 0.5021(3) 0.0286(11) Uani 1 1 d . . . . .
C75 C 0.1639(5) 0.36477(18) 0.3837(3) 0.0381(13) Uani 1 1 d . . . . .
H75 H 0.1118 0.3515 0.3515 0.046 Uiso 1 1 calc R . . . .
C33 C 0.6888(5) 0.3458(2) -0.1401(4) 0.0457(16) Uani 1 1 d . . . . .
H33 H 0.6564 0.3359 -0.1863 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4703(4) 0.28082(16) 0.6963(3) 0.0339(13) Uani 1 1 d . . . . .
C60 C 0.1443(4) 0.41744(17) 0.8289(3) 0.0334(12) Uani 1 1 d . . . . .
C47 C 0.3846(4) 0.32835(17) 0.5910(3) 0.0314(12) Uani 1 1 d . . . . .
C18 C 0.6395(4) 0.37946(17) 0.2881(3) 0.0308(12) Uani 1 1 d . . . . .
C74 C 0.1998(5) 0.39859(19) 0.3604(3) 0.0442(15) Uani 1 1 d . . . . .
H74 H 0.1726 0.4080 0.3128 0.053 Uiso 1 1 calc R . . . .
C30 C 0.7850(4) 0.37512(15) -0.0028(3) 0.0273(11) Uani 1 1 d . . . . .
C35 C 0.8138(5) 0.33870(17) -0.0253(3) 0.0352(13) Uani 1 1 d . . . . .
C34 C 0.7639(5) 0.32496(18) -0.0938(3) 0.0407(14) Uani 1 1 d . . . . .
H34 H 0.7817 0.3008 -0.1093 0.049 Uiso 1 1 calc R . . . .
C31 C 0.7082(4) 0.39731(17) -0.0489(3) 0.0317(12) Uani 1 1 d . . . . .
C76 C 0.2037(4) 0.34968(16) 0.4548(3) 0.0313(12) Uani 1 1 d . . . . .
C77 C 0.1599(5) 0.31268(17) 0.4786(4) 0.0364(13) Uani 1 1 d . . . . .
H77 H 0.2028 0.3046 0.5265 0.044 Uiso 1 1 calc R . . . .
C72 C 0.3199(5) 0.40507(17) 0.4789(3) 0.0372(13) Uani 1 1 d . . . . .
C39 C 0.6771(5) 0.43683(18) -0.0262(3) 0.0377(13) Uani 1 1 d . . . . .
H39 H 0.7117 0.4409 0.0260 0.045 Uiso 1 1 calc R . . . .
C36 C 0.8975(5) 0.31461(18) 0.0243(4) 0.0450(16) Uani 1 1 d . . . . .
H36 H 0.9323 0.3309 0.0658 0.054 Uiso 1 1 calc R . . . .
C61 C 0.0568(5) 0.43464(19) 0.8464(3) 0.0420(15) Uani 1 1 d . . . . .
H61 H 0.0633 0.4585 0.8704 0.050 Uiso 1 1 calc R . . . .
C26 C 0.6501(4) 0.34668(18) 0.3340(3) 0.0346(13) Uani 1 1 d . . . . .
C62 C -0.0378(5) 0.4173(2) 0.8290(4) 0.0462(16) Uani 1 1 d . . . . .
H62 H -0.0939 0.4290 0.8422 0.055 Uiso 1 1 calc R . . . .
C25 C 0.5624(5) 0.3329(2) 0.3539(3) 0.0451(16) Uani 1 1 d . . . . .
H25 H 0.5672 0.3109 0.3838 0.054 Uiso 1 1 calc R . . . .
C69 C 0.2494(5) 0.47341(18) 0.8004(4) 0.0489(16) Uani 1 1 d . . . . .
H69A H 0.2297 0.4662 0.7488 0.073 Uiso 1 1 calc GR . . . .
H69B H 0.3172 0.4842 0.8104 0.073 Uiso 1 1 calc GR . . . .
H69C H 0.2021 0.4922 0.8115 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.9588(5) 0.48141(18) 0.3767(3) 0.0422(15) Uani 1 1 d . . . . .
H17A H 0.8948 0.4928 0.3828 0.051 Uiso 1 1 calc R . . . .
H17B H 1.0089 0.5020 0.3806 0.051 Uiso 1 1 calc R . . . .
C73 C 0.2760(5) 0.41869(19) 0.4075(4) 0.0459(16) Uani 1 1 d . . . . .
H73 H 0.2989 0.4419 0.3915 0.055 Uiso 1 1 calc R . . . .
C11 C 1.0900(5) 0.47336(18) 0.1452(4) 0.0439(15) Uani 1 1 d . . . . .
H11A H 1.1214 0.4966 0.1698 0.053 Uiso 1 1 calc R . . . .
H11B H 1.0576 0.4801 0.0943 0.053 Uiso 1 1 calc R . . . .
C27 C 0.7519(5) 0.32611(18) 0.3598(3) 0.0377(13) Uani 1 1 d . . . . .
H27 H 0.8061 0.3429 0.3494 0.045 Uiso 1 1 calc R . . . .
C64 C 0.0335(4) 0.36396(19) 0.7714(4) 0.0397(14) Uani 1 1 d . . . . .
C58 C 0.4276(5) 0.27252(17) 0.8931(3) 0.0395(14) Uani 1 1 d . . . . .
H58A H 0.4694 0.2493 0.8982 0.047 Uiso 1 1 calc R . . . .
H58B H 0.3616 0.2656 0.9031 0.047 Uiso 1 1 calc R . . . .
C29 C 0.7543(6) 0.28821(19) 0.3175(4) 0.0505(17) Uani 1 1 d . . . . .
H29A H 0.7158 0.2689 0.3372 0.076 Uiso 1 1 calc GR . . . .
H29B H 0.8240 0.2797 0.3233 0.076 Uiso 1 1 calc GR . . . .
H29C H 0.7245 0.2921 0.2656 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.8138(6) 0.4279(2) 0.4403(4) 0.0566(19) Uani 1 1 d . . . . .
H14A H 0.8121 0.4474 0.4780 0.068 Uiso 1 1 calc R . . . .
H14B H 0.7797 0.4051 0.4537 0.068 Uiso 1 1 calc R . . . .
C70 C 0.2754(5) 0.4502(2) 0.9313(4) 0.0521(17) Uani 1 1 d . . . . .
H70A H 0.2289 0.4700 0.9395 0.078 Uiso 1 1 calc GR . . . .
H70B H 0.3442 0.4599 0.9431 0.078 Uiso 1 1 calc GR . . . .
H70C H 0.2701 0.4284 0.9626 0.078 Uiso 1 1 calc GR . . . .
C13 C 0.7518(5) 0.44305(19) 0.3643(3) 0.0435(15) Uani 1 1 d . . . . .
H13A H 0.6792 0.4395 0.3623 0.052 Uiso 1 1 calc R . . . .
H13B H 0.7642 0.4705 0.3609 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5434(4) 0.3971(2) 0.2601(4) 0.0426(15) Uani 1 1 d . . . . .
C32 C 0.6615(5) 0.38184(19) -0.1175(3) 0.0409(14) Uani 1 1 d . . . . .
H32 H 0.6106 0.3959 -0.1491 0.049 Uiso 1 1 calc R . . . .
C57 C 0.4796(5) 0.3023(2) 0.9515(4) 0.0491(17) Uani 1 1 d . . . . .
H57A H 0.4863 0.2911 1.0007 0.059 Uiso 1 1 calc R . . . .
H57B H 0.5482 0.3072 0.9442 0.059 Uiso 1 1 calc R . . . .
C15 C 0.9253(6) 0.41769(19) 0.4428(4) 0.0516(18) Uani 1 1 d . . . . .
H15A H 0.9277 0.4009 0.4009 0.062 Uiso 1 1 calc R . . . .
H15B H 0.9517 0.4031 0.4880 0.062 Uiso 1 1 calc R . . . .
C54 C 0.2385(5) 0.3228(2) 0.8822(4) 0.0469(16) Uani 1 1 d . . . . .
H54A H 0.2398 0.2948 0.8836 0.056 Uiso 1 1 calc R . . . .
H54B H 0.1693 0.3310 0.8828 0.056 Uiso 1 1 calc R . . . .
C80 C 0.4041(6) 0.4286(2) 0.5287(4) 0.0545(19) Uani 1 1 d . . . . .
H80 H 0.4328 0.4133 0.5732 0.065 Uiso 1 1 calc R . . . .
C63 C -0.0492(4) 0.3824(2) 0.7921(4) 0.0429(15) Uani 1 1 d . . . . .
H63 H -0.1135 0.3709 0.7806 0.051 Uiso 1 1 calc R . . . .
C52 C 0.5408(5) 0.25850(19) 0.6568(4) 0.0497(17) Uani 1 1 d . . . . .
H52A H 0.5612 0.2346 0.6836 0.060 Uiso 1 1 calc R . . . .
H52B H 0.5034 0.2518 0.6070 0.060 Uiso 1 1 calc R . . . .
C65 C 0.0156(5) 0.3267(2) 0.7272(4) 0.0469(16) Uani 1 1 d . . . . .
H65 H 0.0812 0.3179 0.7176 0.056 Uiso 1 1 calc R . . . .
C23 C 0.4591(5) 0.3825(2) 0.2840(4) 0.0488(17) Uani 1 1 d . . . . .
H23 H 0.3956 0.3943 0.2684 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4682(5) 0.3506(2) 0.3309(4) 0.0545(19) Uani 1 1 d . . . . .
H24 H 0.4112 0.3412 0.3466 0.065 Uiso 1 1 calc R . . . .
C7 C 0.9646(5) 0.4229(3) 0.0237(4) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.9749 0.4506 0.0220 0.068 Uiso 1 1 calc R . . . .
H7B H 0.9248 0.4149 -0.0246 0.068 Uiso 1 1 calc R . . . .
C48 C 0.4364(5) 0.3113(3) 0.5326(4) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.3998 0.3195 0.4835 0.077 Uiso 1 1 calc R . . . .
H48B H 0.4328 0.2833 0.5346 0.077 Uiso 1 1 calc R . . . .
C28 C 0.7749(6) 0.3178(2) 0.4451(4) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.7768 0.3417 0.4719 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.8400 0.3051 0.4597 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.7222 0.3015 0.4565 0.090 Uiso 1 1 calc GR . . . .
O2 O 0.2661(9) 0.2720(3) 0.1147(4) 0.120(3) Uani 1 1 d . . . . .
C10 C 1.1737(5) 0.4435(2) 0.1440(4) 0.0514(17) Uani 1 1 d . . . . .
H10A H 1.2178 0.4532 0.1126 0.062 Uiso 1 1 calc R . . . .
H10B H 1.2152 0.4409 0.1941 0.062 Uiso 1 1 calc R . . . .
C51 C 0.6362(5) 0.2812(2) 0.6513(4) 0.0564(19) Uani 1 1 d . . . . .
H51A H 0.6802 0.2830 0.7007 0.068 Uiso 1 1 calc R . . . .
H51B H 0.6732 0.2668 0.6203 0.068 Uiso 1 1 calc R . . . .
C55 C 0.3112(7) 0.3381(2) 0.9526(4) 0.066(2) Uani 1 1 d . . . . .
H55A H 0.3047 0.3218 0.9942 0.080 Uiso 1 1 calc R . . . .
H55B H 0.2887 0.3639 0.9627 0.080 Uiso 1 1 calc R . . . .
C16 C 0.9960(6) 0.4521(2) 0.4404(4) 0.0504(17) Uani 1 1 d . . . . .
H16A H 1.0624 0.4423 0.4361 0.061 Uiso 1 1 calc R . . . .
H16B H 1.0055 0.4657 0.4876 0.061 Uiso 1 1 calc R . . . .
C20 C 0.5292(5) 0.4311(2) 0.2065(4) 0.0515(18) Uani 1 1 d . . . . .
H20 H 0.5952 0.4367 0.1938 0.062 Uiso 1 1 calc R . . . .
C50 C 0.6168(5) 0.3212(2) 0.6201(4) 0.0567(19) Uani 1 1 d . . . . .
H50A H 0.5865 0.3364 0.6541 0.068 Uiso 1 1 calc R . . . .
H50B H 0.6822 0.3329 0.6183 0.068 Uiso 1 1 calc R . . . .
C9 C 1.1353(5) 0.4040(2) 0.1162(5) 0.059(2) Uani 1 1 d . . . . .
H9A H 1.1941 0.3873 0.1183 0.070 Uiso 1 1 calc R . . . .
H9B H 1.0960 0.3935 0.1502 0.070 Uiso 1 1 calc R . . . .
C38 C 0.9774(6) 0.3012(2) -0.0194(4) 0.064(2) Uani 1 1 d . . . . .
H38A H 0.9455 0.2840 -0.0587 0.095 Uiso 1 1 calc GR . . . .
H38B H 1.0322 0.2880 0.0137 0.095 Uiso 1 1 calc GR . . . .
H38C H 1.0041 0.3233 -0.0405 0.095 Uiso 1 1 calc GR . . . .
C56 C 0.4251(6) 0.3402(2) 0.9499(4) 0.056(2) Uani 1 1 d . . . . .
H56A H 0.4308 0.3539 0.9048 0.068 Uiso 1 1 calc R . . . .
H56B H 0.4604 0.3556 0.9919 0.068 Uiso 1 1 calc R . . . .
C8 C 1.0701(6) 0.4024(3) 0.0386(5) 0.067(2) Uani 1 1 d . . . . .
H8A H 1.0585 0.3754 0.0251 0.081 Uiso 1 1 calc R . . . .
H8B H 1.1094 0.4135 0.0051 0.081 Uiso 1 1 calc R . . . .
C37 C 0.8488(7) 0.27965(19) 0.0571(5) 0.066(2) Uani 1 1 d . . . . .
H37A H 0.8022 0.2889 0.0862 0.100 Uiso 1 1 calc GR . . . .
H37B H 0.9018 0.2647 0.0883 0.100 Uiso 1 1 calc GR . . . .
H37C H 0.8123 0.2638 0.0172 0.100 Uiso 1 1 calc GR . . . .
C82 C 0.3601(8) 0.4662(2) 0.5536(5) 0.080(3) Uani 1 1 d . . . . .
H82A H 0.3410 0.4833 0.5117 0.119 Uiso 1 1 calc GR . . . .
H82B H 0.4110 0.4785 0.5916 0.119 Uiso 1 1 calc GR . . . .
H82C H 0.3008 0.4604 0.5732 0.119 Uiso 1 1 calc GR . . . .
C67 C -0.0591(6) 0.3339(3) 0.6518(4) 0.068(2) Uani 1 1 d . . . . .
H67A H -0.1273 0.3371 0.6597 0.102 Uiso 1 1 calc GR . . . .
H67B H -0.0574 0.3123 0.6194 0.102 Uiso 1 1 calc GR . . . .
H67C H -0.0391 0.3569 0.6294 0.102 Uiso 1 1 calc GR . . . .
C81 C 0.4895(7) 0.4374(3) 0.4887(5) 0.073(3) Uani 1 1 d . . . . .
H81A H 0.5217 0.4137 0.4790 0.109 Uiso 1 1 calc GR . . . .
H81B H 0.5394 0.4538 0.5195 0.109 Uiso 1 1 calc GR . . . .
H81C H 0.4616 0.4503 0.4424 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.4525(6) 0.4197(3) 0.1349(5) 0.072(3) Uani 1 1 d . . . . .
H21A H 0.4752 0.3964 0.1152 0.109 Uiso 1 1 calc GR . . . .
H21B H 0.4480 0.4400 0.0988 0.109 Uiso 1 1 calc GR . . . .
H21C H 0.3863 0.4155 0.1459 0.109 Uiso 1 1 calc GR . . . .
C22 C 0.4937(7) 0.4672(2) 0.2415(5) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.4302 0.4619 0.2558 0.111 Uiso 1 1 calc GR . . . .
H22B H 0.4840 0.4879 0.2059 0.111 Uiso 1 1 calc GR . . . .
H22C H 0.5446 0.4744 0.2847 0.111 Uiso 1 1 calc GR . . . .
C66 C -0.0285(8) 0.2947(2) 0.7675(5) 0.075(3) Uani 1 1 d . . . . .
H66A H 0.0210 0.2874 0.8115 0.112 Uiso 1 1 calc GR . . . .
H66B H -0.0447 0.2728 0.7352 0.112 Uiso 1 1 calc GR . . . .
H66C H -0.0896 0.3038 0.7814 0.112 Uiso 1 1 calc GR . . . .
C49 C 0.5487(6) 0.3237(3) 0.5443(4) 0.084(3) Uani 1 1 d . . . . .
H49A H 0.5798 0.3083 0.5110 0.101 Uiso 1 1 calc R . . . .
H49B H 0.5495 0.3503 0.5279 0.101 Uiso 1 1 calc R . . . .
C85 C 1.3126(8) 0.5775(3) 0.3180(6) 0.082(3) Uani 1 1 d . . . . .
H85 H 1.3426 0.5989 0.3006 0.098 Uiso 1 1 calc R . . . .
C41 C 0.5656(8) 0.4393(3) -0.0307(10) 0.144(7) Uani 1 1 d . . . . .
H41A H 0.5327 0.4506 -0.0776 0.216 Uiso 1 1 calc GR . . . .
H41B H 0.5531 0.4551 0.0093 0.216 Uiso 1 1 calc GR . . . .
H41C H 0.5386 0.4139 -0.0268 0.216 Uiso 1 1 calc GR . . . .
C83 C 1.2488(10) 0.5184(3) 0.3152(6) 0.098(4) Uani 1 1 d . . . . .
H83 H 1.2265 0.4944 0.2953 0.118 Uiso 1 1 calc R . . . .
C78 C 0.1594(9) 0.2803(2) 0.4225(7) 0.103(4) Uani 1 1 d . . . . .
H78A H 0.1032 0.2839 0.3806 0.154 Uiso 1 1 calc GR . . . .
H78B H 0.1520 0.2559 0.4457 0.154 Uiso 1 1 calc GR . . . .
H78C H 0.2227 0.2806 0.4059 0.154 Uiso 1 1 calc GR . . . .
C87 C 0.1881(10) 0.2541(4) 0.1437(7) 0.107(4) Uani 1 1 d . . . . .
H87A H 0.2118 0.2295 0.1662 0.128 Uiso 1 1 calc R . . . .
H87B H 0.1280 0.2497 0.1043 0.128 Uiso 1 1 calc R . . . .
C79 C 0.0553(8) 0.3183(3) 0.4885(8) 0.106(4) Uani 1 1 d . . . . .
H79A H 0.0509 0.3426 0.5129 0.159 Uiso 1 1 calc GR . . . .
H79B H 0.0377 0.2978 0.5185 0.159 Uiso 1 1 calc GR . . . .
H79C H 0.0087 0.3183 0.4407 0.159 Uiso 1 1 calc GR . . . .
C86 C 1.2503(9) 0.5773(4) 0.3687(7) 0.102(4) Uani 1 1 d . . . . .
H86 H 1.2369 0.5977 0.3981 0.123 Uiso 1 1 calc R . . . .
C90 C 0.3009(10) 0.3051(3) 0.1600(6) 0.101(4) Uani 1 1 d . . . . .
H90A H 0.3735 0.3027 0.1821 0.121 Uiso 1 1 calc R . . . .
H90B H 0.2907 0.3284 0.1297 0.121 Uiso 1 1 calc R . . . .
C40 C 0.7102(11) 0.4680(3) -0.0707(7) 0.119(5) Uani 1 1 d . . . . .
H40A H 0.7819 0.4651 -0.0698 0.178 Uiso 1 1 calc GR . . . .
H40B H 0.6985 0.4926 -0.0499 0.178 Uiso 1 1 calc GR . . . .
H40C H 0.6716 0.4665 -0.1212 0.178 Uiso 1 1 calc GR . . . .
C84 C 1.3215(9) 0.5379(4) 0.2975(8) 0.128(5) Uani 1 1 d . . . . .
H84 H 1.3719 0.5279 0.2750 0.153 Uiso 1 1 calc R . . . .
C89 C 0.2445(12) 0.3075(3) 0.2168(7) 0.115(5) Uani 1 1 d . . . . .
H89A H 0.2169 0.3334 0.2185 0.138 Uiso 1 1 calc R . . . .
H89B H 0.2884 0.3018 0.2650 0.138 Uiso 1 1 calc R . . . .
O1 O 1.2092(12) 0.5372(5) 0.3660(6) 0.255(10) Uani 1 1 d . . . . .
C88 C 0.1636(9) 0.2800(5) 0.1992(9) 0.157(7) Uani 1 1 d . . . . .
H88A H 0.0989 0.2930 0.1797 0.189 Uiso 1 1 calc R . . . .
H88B H 0.1578 0.2657 0.2435 0.189 Uiso 1 1 calc R . . . .


_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 Cl2 2.2588(15) . ?
Fe1 Cl1 2.3327(15) . ?
Fe1 N1 2.080(4) . ?
Fe1 N2 2.165(4) . ?
Fe1 N3 2.157(4) . ?
Fe2 Cl4 2.3346(16) . ?
Fe2 Cl3 2.2627(15) . ?
Fe2 N4 2.086(4) . ?
Fe2 N5 2.160(4) . ?
Fe2 N6 2.174(4) . ?
N1 C1 1.341(6) . ?
N1 C5 1.344(6) . ?
N4 C42 1.365(7) . ?
N4 C46 1.341(6) . ?
N5 C71 1.458(7) . ?
N5 C47 1.288(7) . ?
N2 C12 1.291(7) . ?
N2 C18 1.444(6) . ?
N6 C59 1.442(6) . ?
N6 C53 1.285(7) . ?
N3 C6 1.292(7) . ?
N3 C30 1.454(7) . ?
C1 C2 1.398(7) . ?
C1 C12 1.504(7) . ?
C42 C43 1.397(7) . ?
C42 C53 1.506(7) . ?
C2 C3 1.394(8) . ?
C2 C17 1.519(8) . ?
C5 C4 1.419(7) . ?
C5 C6 1.484(8) . ?
C4 C3 1.379(8) . ?
C4 C11 1.519(8) . ?
C43 C44 1.405(8) . ?
C43 C58 1.504(8) . ?
C46 C45 1.413(8) . ?
C46 C47 1.488(8) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.381(8) . ?
C68 H68 0.9800 . ?
C68 C60 1.523(8) . ?
C68 C69 1.532(8) . ?
C68 C70 1.535(9) . ?
C12 C13 1.494(7) . ?
C6 C7 1.504(8) . ?
C59 C60 1.396(8) . ?
C59 C64 1.410(8) . ?
C53 C54 1.491(8) . ?
C71 C76 1.407(8) . ?
C71 C72 1.400(8) . ?
C75 H75 0.9300 . ?
C75 C74 1.368(9) . ?
C75 C76 1.400(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(9) . ?
C33 C32 1.390(9) . ?
C45 C52 1.520(8) . ?
C60 C61 1.410(8) . ?
C47 C48 1.516(8) . ?
C18 C26 1.403(8) . ?
C18 C19 1.413(8) . ?
C74 H74 0.9300 . ?
C74 C73 1.373(9) . ?
C30 C35 1.406(8) . ?
C30 C31 1.408(8) . ?
C35 C34 1.375(8) . ?
C35 C36 1.526(8) . ?
C34 H34 0.9300 . ?
C31 C39 1.514(8) . ?
C31 C32 1.385(8) . ?
C76 C77 1.512(8) . ?
C77 H77 0.9800 . ?
C77 C78 1.522(10) . ?
C77 C79 1.462(10) . ?
C72 C73 1.396(9) . ?
C72 C80 1.523(9) . ?
C39 H39 0.9800 . ?
C39 C41 1.476(11) . ?
C39 C40 1.478(11) . ?
C36 H36 0.9800 . ?
C36 C38 1.540(9) . ?
C36 C37 1.557(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.373(9) . ?
C26 C25 1.386(8) . ?
C26 C27 1.516(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.374(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.382(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.547(9) . ?
C73 H73 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.527(9) . ?
C27 H27 0.9800 . ?
C27 C29 1.528(9) . ?
C27 C28 1.558(9) . ?
C64 C63 1.399(8) . ?
C64 C65 1.514(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.540(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.551(10) . ?
C14 C15 1.521(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C19 C23 1.390(8) . ?
C19 C20 1.521(10) . ?
C32 H32 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.498(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.532(11) . ?
C80 H80 0.9800 . ?
C80 C82 1.539(11) . ?
C80 C81 1.516(10) . ?
C63 H63 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.519(10) . ?
C65 H65 0.9800 . ?
C65 C67 1.540(10) . ?
C65 C66 1.520(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(10) . ?
C24 H24 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.548(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.531(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O2 C87 1.412(15) . ?
O2 C90 1.433(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.509(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.500(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.535(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.531(11) . ?
C20 C22 1.526(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.490(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.501(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C85 H85 0.9300 . ?
C85 C86 1.378(13) . ?
C85 C84 1.434(15) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C83 H83 0.9300 . ?
C83 C84 1.280(15) . ?
C83 O1 1.339(17) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.447(15) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C86 H86 0.9300 . ?
C86 O1 1.489(17) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C89 1.416(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C84 H84 0.9300 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C88 1.424(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?

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
Cl2 Fe1 Cl1 119.24(6) . . ?
N1 Fe1 Cl2 152.86(12) . . ?
N1 Fe1 Cl1 87.87(12) . . ?
N1 Fe1 N2 74.05(16) . . ?
N1 Fe1 N3 73.83(16) . . ?
N2 Fe1 Cl2 96.70(12) . . ?
N2 Fe1 Cl1 103.31(12) . . ?
N3 Fe1 Cl2 100.90(13) . . ?
N3 Fe1 Cl1 99.15(12) . . ?
N3 Fe1 N2 139.70(17) . . ?
Cl3 Fe2 Cl4 120.43(6) . . ?
N4 Fe2 Cl4 88.61(13) . . ?
N4 Fe2 Cl3 150.89(13) . . ?
N4 Fe2 N5 73.88(17) . . ?
N4 Fe2 N6 74.11(16) . . ?
N5 Fe2 Cl4 100.40(12) . . ?
N5 Fe2 Cl3 100.44(12) . . ?
N5 Fe2 N6 140.76(16) . . ?
N6 Fe2 Cl4 100.90(12) . . ?
N6 Fe2 Cl3 96.58(12) . . ?
C1 N1 Fe1 118.6(3) . . ?
C1 N1 C5 122.5(5) . . ?
C5 N1 Fe1 117.1(3) . . ?
C42 N4 Fe2 118.1(3) . . ?
C46 N4 Fe2 118.6(4) . . ?
C46 N4 C42 122.1(5) . . ?
C71 N5 Fe2 123.4(3) . . ?
C47 N5 Fe2 116.1(4) . . ?
C47 N5 C71 120.5(4) . . ?
C12 N2 Fe1 116.9(3) . . ?
C12 N2 C18 120.2(4) . . ?
C18 N2 Fe1 122.8(3) . . ?
C59 N6 Fe2 123.3(3) . . ?
C53 N6 Fe2 117.0(3) . . ?
C53 N6 C59 119.7(4) . . ?
C6 N3 Fe1 115.3(4) . . ?
C6 N3 C30 121.1(4) . . ?
C30 N3 Fe1 123.3(3) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 C12 111.6(4) . . ?
C2 C1 C12 126.7(5) . . ?
N4 C42 C43 121.5(5) . . ?
N4 C42 C53 111.6(4) . . ?
C43 C42 C53 126.8(5) . . ?
C1 C2 C17 127.5(5) . . ?
C3 C2 C1 115.1(5) . . ?
C3 C2 C17 117.3(5) . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 C6 112.3(4) . . ?
C4 C5 C6 127.8(5) . . ?
C5 C4 C11 126.3(5) . . ?
C3 C4 C5 116.2(5) . . ?
C3 C4 C11 117.5(5) . . ?
C42 C43 C44 115.1(5) . . ?
C42 C43 C58 127.9(5) . . ?
C44 C43 C58 117.0(5) . . ?
N4 C46 C45 120.3(5) . . ?
N4 C46 C47 111.7(5) . . ?
C45 C46 C47 127.9(5) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 C2 124.5(5) . . ?
C4 C3 H3 117.8 . . ?
C43 C44 H44 117.8 . . ?
C45 C44 C43 124.4(5) . . ?
C45 C44 H44 117.8 . . ?
C60 C68 H68 108.5 . . ?
C60 C68 C69 110.7(5) . . ?
C60 C68 C70 112.3(5) . . ?
C69 C68 H68 108.5 . . ?
C69 C68 C70 108.3(5) . . ?
C70 C68 H68 108.5 . . ?
N2 C12 C1 115.1(4) . . ?
N2 C12 C13 124.0(5) . . ?
C13 C12 C1 120.8(5) . . ?
N3 C6 C5 115.2(5) . . ?
N3 C6 C7 122.8(5) . . ?
C5 C6 C7 122.1(5) . . ?
C60 C59 N6 119.3(5) . . ?
C60 C59 C64 122.5(5) . . ?
C64 C59 N6 118.1(5) . . ?
N6 C53 C42 115.5(5) . . ?
N6 C53 C54 123.4(5) . . ?
C54 C53 C42 121.1(5) . . ?
C76 C71 N5 118.0(5) . . ?
C72 C71 N5 120.6(5) . . ?
C72 C71 C76 121.2(5) . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.5(6) . . ?
C76 C75 H75 119.3 . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C46 C45 C52 127.3(6) . . ?
C44 C45 C46 116.5(5) . . ?
C44 C45 C52 116.1(5) . . ?
C59 C60 C68 122.7(5) . . ?
C59 C60 C61 116.8(5) . . ?
C61 C60 C68 120.5(5) . . ?
N5 C47 C46 116.0(5) . . ?
N5 C47 C48 123.7(5) . . ?
C46 C47 C48 120.2(5) . . ?
C26 C18 N2 119.7(5) . . ?
C26 C18 C19 122.1(5) . . ?
C19 C18 N2 118.1(5) . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0(6) . . ?
C73 C74 H74 120.0 . . ?
C35 C30 N3 120.9(5) . . ?
C35 C30 C31 121.5(5) . . ?
C31 C30 N3 117.4(5) . . ?
C30 C35 C36 121.7(5) . . ?
C34 C35 C30 118.1(5) . . ?
C34 C35 C36 120.2(5) . . ?
C33 C34 C35 122.0(6) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C30 C31 C39 122.3(5) . . ?
C32 C31 C30 117.5(5) . . ?
C32 C31 C39 120.2(5) . . ?
C71 C76 C77 122.6(5) . . ?
C75 C76 C71 117.8(5) . . ?
C75 C76 C77 119.6(5) . . ?
C76 C77 H77 108.3 . . ?
C76 C77 C78 111.9(6) . . ?
C78 C77 H77 108.3 . . ?
C79 C77 C76 111.3(6) . . ?
C79 C77 H77 108.3 . . ?
C79 C77 C78 108.6(7) . . ?
C71 C72 C80 122.8(5) . . ?
C73 C72 C71 118.0(6) . . ?
C73 C72 C80 119.2(6) . . ?
C31 C39 H39 107.5 . . ?
C41 C39 C31 111.8(6) . . ?
C41 C39 H39 107.5 . . ?
C41 C39 C40 110.3(8) . . ?
C40 C39 C31 112.0(6) . . ?
C40 C39 H39 107.5 . . ?
C35 C36 H36 108.2 . . ?
C35 C36 C38 110.8(5) . . ?
C35 C36 C37 110.0(6) . . ?
C38 C36 H36 108.2 . . ?
C38 C36 C37 111.4(6) . . ?
C37 C36 H36 108.2 . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 122.0(6) . . ?
C62 C61 H61 119.0 . . ?
C18 C26 C27 122.2(5) . . ?
C25 C26 C18 117.2(6) . . ?
C25 C26 C27 120.6(6) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.7(6) . . ?
C63 C62 H62 120.1 . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(7) . . ?
C24 C25 H25 118.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C2 C17 H17A 109.0 . . ?
C2 C17 H17B 109.0 . . ?
C2 C17 C16 113.0(5) . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C74 C73 C72 121.5(6) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C4 C11 H11A 108.9 . . ?
C4 C11 H11B 108.9 . . ?
C4 C11 C10 113.6(5) . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C26 C27 H27 108.2 . . ?
C26 C27 C29 111.2(5) . . ?
C26 C27 C28 111.5(5) . . ?
C29 C27 H27 108.2 . . ?
C29 C27 C28 109.4(6) . . ?
C28 C27 H27 108.2 . . ?
C59 C64 C65 123.2(5) . . ?
C63 C64 C59 117.2(6) . . ?
C63 C64 C65 119.5(6) . . ?
C43 C58 H58A 108.9 . . ?
C43 C58 H58B 108.9 . . ?
C43 C58 C57 113.5(5) . . ?
H58A C58 H58B 107.7 . . ?
C57 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H14A C14 H14B 107.4 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C15 C14 C13 115.6(6) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C12 C13 C14 113.0(5) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C18 C19 C20 123.0(5) . . ?
C23 C19 C18 117.6(6) . . ?
C23 C19 C20 119.4(6) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.6(6) . . ?
C31 C32 H32 119.2 . . ?
C58 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C56 C57 C58 115.4(5) . . ?
C56 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115.3(6) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C53 C54 C55 114.2(6) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C72 C80 H80 108.4 . . ?
C72 C80 C82 110.5(7) . . ?
C82 C80 H80 108.4 . . ?
C81 C80 C72 110.6(6) . . ?
C81 C80 H80 108.4 . . ?
C81 C80 C82 110.6(6) . . ?
C62 C63 C64 121.7(6) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C45 C52 H52A 109.0 . . ?
C45 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C51 C52 C45 112.7(5) . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C64 C65 H65 108.6 . . ?
C64 C65 C67 109.9(6) . . ?
C64 C65 C66 113.0(6) . . ?
C67 C65 H65 108.6 . . ?
C66 C65 H65 108.6 . . ?
C66 C65 C67 108.1(6) . . ?
C19 C23 H23 119.4 . . ?
C24 C23 C19 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.5(6) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C47 C48 C49 112.1(7) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C87 O2 C90 107.8(8) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C9 C10 C11 114.9(5) . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C50 C51 C52 115.1(6) . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
C54 C55 H55A 108.3 . . ?
C54 C55 H55B 108.3 . . ?
C54 C55 C56 116.1(6) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C15 C16 C17 115.8(6) . . ?
C15 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C19 C20 H20 108.4 . . ?
C19 C20 C21 108.7(7) . . ?
C19 C20 C22 111.6(6) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 H20 108.4 . . ?
C22 C20 C21 111.2(6) . . ?
C51 C50 H50A 108.4 . . ?
C51 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C49 C50 C51 115.5(8) . . ?
C49 C50 H50A 108.4 . . ?
C49 C50 H50B 108.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C8 C9 C10 116.0(7) . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C57 C56 C55 116.1(6) . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C7 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
C9 C8 C7 118.0(6) . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C48 C49 H49A 107.4 . . ?
C48 C49 H49B 107.4 . . ?
C50 C49 C48 119.6(6) . . ?
C50 C49 H49A 107.4 . . ?
C50 C49 H49B 107.4 . . ?
H49A C49 H49B 106.9 . . ?
C86 C85 H85 127.2 . . ?
C86 C85 C84 105.6(10) . . ?
C84 C85 H85 127.2 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C84 C83 H83 124.5 . . ?
C84 C83 O1 111.0(10) . . ?
O1 C83 H83 124.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O2 C87 H87A 110.3 . . ?
O2 C87 H87B 110.3 . . ?
O2 C87 C88 107.0(11) . . ?
H87A C87 H87B 108.6 . . ?
C88 C87 H87A 110.3 . . ?
C88 C87 H87B 110.3 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C85 C86 H86 127.6 . . ?
C85 C86 O1 104.8(10) . . ?
O1 C86 H86 127.6 . . ?
O2 C90 H90A 110.0 . . ?
O2 C90 H90B 110.0 . . ?
H90A C90 H90B 108.4 . . ?
C89 C90 O2 108.4(11) . . ?
C89 C90 H90A 110.0 . . ?
C89 C90 H90B 110.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C85 C84 H84 125.4 . . ?
C83 C84 C85 109.1(10) . . ?
C83 C84 H84 125.4 . . ?
C90 C89 H89A 110.3 . . ?
C90 C89 H89B 110.3 . . ?
C90 C89 C88 107.1(10) . . ?
H89A C89 H89B 108.5 . . ?
C88 C89 H89A 110.3 . . ?
C88 C89 H89B 110.3 . . ?
C83 O1 C86 106.1(9) . . ?
C87 C88 H88A 110.3 . . ?
C87 C88 H88B 110.3 . . ?
C89 C88 C87 107.2(11) . . ?
C89 C88 H88A 110.3 . . ?
C89 C88 H88B 110.3 . . ?
H88A C88 H88B 108.5 . . ?

_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_Fe3A
_database_code_depnum_ccdc_archive 'CCDC 1887903'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-29 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H55 Cl4 Fe2 N3 O'
_chemical_formula_sum            'C41 H55 Cl4 Fe2 N3 O'
_chemical_formula_weight         859.41
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.228(2)
_cell_length_b                   21.820(4)
_cell_length_c                   16.338(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.20(3)
_cell_angle_gamma                90
_cell_volume                     4225.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    175.1500
_cell_measurement_reflns_used    12683
_cell_measurement_theta_min      0.9332
_cell_measurement_theta_max      27.4764
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.85681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.3507
_exptl_crystal_description       needle
_exptl_crystal_F_000             1805.6871
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.063
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45762
_diffrn_reflns_theta_full        27.4767
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      175.1500
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8798
_reflns_number_total             9671
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.8079
_refine_diff_density_min         -0.8544
_refine_diff_density_rms         0.1542
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             12.8179
_refine_ls_goodness_of_fit_ref   1.0385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    85
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.0364
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+21.6623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1445
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl1a \\sim Cl5 \\sim Cl4 \\sim Cl2 \\sim Cl0a: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl1a) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl0a) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3. Others
 Sof(Cl4)=Sof(Cl0a)=Sof(Cl1a)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl2)=Sof(Cl5)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C39(H39), C24(H24), C36(H36)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C14(H14a,H14b), C17(H17a,H17b), C11(H11a,H11b), C9(H9a,H9b),
 C8(H8a,H8b), C15(H15a,H15b), C13(H13a,H13b), C10(H10a,H10b), C16(H16a,H16b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C20(H20), C22(H22), C34(H34), C33(H33), C32(H32)
4.d Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C25(H25a,H25b,H25c), C28(H28a,H28b,H28c), C26(H26a,H26b,
 H26c), C37(H37a,H37b,H37c), C41(H41a,H41b,H41c), C38(H38a,H38b,H38c), C40(H40a,
 H40b,H40c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Fe1 Fe 0.62803(5) 0.12560(2) 0.73944(4) 0.02198(13) Uani 1.000000 . . .
Fe2 Fe 0.71383(6) 0.16121(3) 0.95346(4) 0.03549(17) Uani 1.000000 . . .
Cl1 Cl 0.57074(9) 0.03501(5) 0.68437(7) 0.0327(2) Uani 1.000000 . . .
Cl3 Cl 0.8979(4) 0.1919(3) 0.9808(3) 0.0394(11) Uani 0.466(14) . U 1
Cl0A Cl 0.6936(6) 0.0960(2) 1.0480(2) 0.0444(11) Uani 0.466(14) . U 1
Cl5 Cl 0.6054(4) 0.2439(2) 0.9559(4) 0.0523(12) Uani 0.466(14) . U 1
N3 N 0.4659(3) 0.16902(15) 0.7197(2) 0.0239(7) Uani 1.000000 . . .
N1 N 0.6537(3) 0.21855(14) 0.7174(2) 0.0233(7) Uani 1.000000 . . .
O1 O 0.6738(2) 0.12917(13) 0.85127(18) 0.0305(6) Uani 1.000000 . . .
N2 N 0.7812(3) 0.12873(14) 0.69886(19) 0.0212(7) Uani 1.000000 . . .
C18 C 0.8342(3) 0.07307(17) 0.6789(2) 0.0227(8) Uani 1.000000 . . .
C7 C 0.3731(4) 0.25998(19) 0.7596(3) 0.0316(9) Uani 1.000000 . . .
H7a H 0.3245(4) 0.22921(19) 0.7779(3) 0.0380(11) Uiso 1.000000 R . .
H7b H 0.4044(4) 0.28683(19) 0.8085(3) 0.0380(11) Uiso 1.000000 R . .
C12 C 0.8224(3) 0.18169(18) 0.6890(2) 0.0233(8) Uani 1.000000 . . .
C6 C 0.4694(4) 0.22684(18) 0.7368(3) 0.0267(9) Uani 1.000000 . . .
C30 C 0.3601(3) 0.13610(18) 0.7021(3) 0.0278(9) Uani 1.000000 . . .
C5 C 0.5780(4) 0.25818(18) 0.7342(2) 0.0247(8) Uani 1.000000 . . .
C31 C 0.2932(4) 0.13924(19) 0.6189(3) 0.0308(9) Uani 1.000000 . . .
C2 C 0.7892(4) 0.29726(18) 0.7185(2) 0.0253(8) Uani 1.000000 . . .
C4 C 0.6030(4) 0.32099(18) 0.7427(2) 0.0268(9) Uani 1.000000 . . .
C3 C 0.7094(4) 0.33762(18) 0.7349(3) 0.0278(9) Uani 1.000000 . . .
H3 H 0.7291(4) 0.37977(18) 0.7412(3) 0.0333(11) Uiso 1.000000 R . .
C14 C 1.0341(4) 0.1998(2) 0.7314(3) 0.0368(11) Uani 1.000000 . . .
H14a H 1.0922(4) 0.2206(2) 0.7086(3) 0.0442(13) Uiso 1.000000 R . .
H14b H 1.0636(4) 0.1587(2) 0.7510(3) 0.0442(13) Uiso 1.000000 R . .
C23 C 0.8179(3) 0.05557(18) 0.5942(3) 0.0270(9) Uani 1.000000 . . .
C21 C 0.9270(4) -0.0355(2) 0.6422(3) 0.0363(11) Uani 1.000000 . . .
H21 H 0.9597(4) -0.0728(2) 0.6297(3) 0.0436(13) Uiso 1.000000 R . .
C17 C 0.9033(4) 0.32226(19) 0.7160(3) 0.0320(10) Uani 1.000000 . . .
H17a H 0.9227(4) 0.30733(19) 0.6641(3) 0.0384(12) Uiso 1.000000 R . .
H17b H 0.8987(4) 0.36753(19) 0.7127(3) 0.0384(12) Uiso 1.000000 R . .
C11 C 0.5244(4) 0.37104(19) 0.7574(3) 0.0330(10) Uani 1.000000 . . .
H11a H 0.4878(4) 0.35753(19) 0.8020(3) 0.0396(12) Uiso 1.000000 R . .
H11b H 0.5696(4) 0.40803(19) 0.7783(3) 0.0396(12) Uiso 1.000000 R . .
C9 C 0.3585(4) 0.3366(2) 0.6347(3) 0.0364(10) Uani 1.000000 . . .
H9a H 0.4056(4) 0.3083(2) 0.6105(3) 0.0436(12) Uiso 1.000000 R . .
H9b H 0.3008(4) 0.3541(2) 0.5870(3) 0.0436(12) Uiso 1.000000 R . .
C8 C 0.2983(4) 0.2993(2) 0.6895(3) 0.0382(11) Uani 1.000000 . . .
H8a H 0.2435(4) 0.2719(2) 0.6521(3) 0.0459(13) Uiso 1.000000 R . .
H8b H 0.2547(4) 0.3280(2) 0.7162(3) 0.0459(13) Uiso 1.000000 R . .
C27 C 0.9043(4) 0.0530(2) 0.8378(3) 0.0331(10) Uani 1.000000 . . .
H27 H 0.8679(4) 0.0938(2) 0.8397(3) 0.0397(12) Uiso 1.000000 R . .
C15 C 1.0185(4) 0.2358(2) 0.8072(3) 0.0358(10) Uani 1.000000 . . .
H15a H 0.9539(4) 0.2182(2) 0.8257(3) 0.0430(12) Uiso 1.000000 R . .
H15b H 1.0866(4) 0.2303(2) 0.8540(3) 0.0430(12) Uiso 1.000000 R . .
C13 C 0.9274(3) 0.19129(19) 0.6584(3) 0.0292(9) Uani 1.000000 . . .
H13a H 0.9384(3) 0.15556(19) 0.6240(3) 0.0351(11) Uiso 1.000000 R . .
H13b H 0.9174(3) 0.22798(19) 0.6217(3) 0.0351(11) Uiso 1.000000 R . .
C35 C 0.3326(4) 0.09941(19) 0.7643(3) 0.0294(9) Uani 1.000000 . . .
C1 C 0.7563(3) 0.23534(18) 0.7089(2) 0.0232(8) Uani 1.000000 . . .
C19 C 0.8925(3) 0.03670(19) 0.7455(3) 0.0280(9) Uani 1.000000 . . .
C39 C 0.3295(4) 0.1734(2) 0.5492(3) 0.0377(11) Uani 1.000000 . . .
H39 H 0.3826(4) 0.2066(2) 0.5762(3) 0.0452(13) Uiso 1.000000 R . .
C24 C 0.7467(4) 0.0915(2) 0.5200(3) 0.0368(11) Uani 1.000000 . . .
H24 H 0.7170(4) 0.1288(2) 0.5429(3) 0.0441(13) Uiso 1.000000 R . .
C36 C 0.4050(4) 0.0965(2) 0.8538(3) 0.0350(10) Uani 1.000000 . . .
H36 H 0.4699(4) 0.1251(2) 0.8574(3) 0.0420(12) Uiso 1.000000 R . .
C20 C 0.9391(4) -0.0179(2) 0.7251(3) 0.0354(10) Uani 1.000000 . . .
H20 H 0.9799(4) -0.0435(2) 0.7692(3) 0.0425(12) Uiso 1.000000 R . .
C22 C 0.8674(4) 0.00099(19) 0.5777(3) 0.0326(10) Uani 1.000000 . . .
H22 H 0.8601(4) -0.01135(19) 0.5208(3) 0.0391(12) Uiso 1.000000 R . .
C10 C 0.4326(4) 0.3882(2) 0.6786(3) 0.0395(11) Uani 1.000000 . . .
H10a H 0.3836(4) 0.4197(2) 0.6948(3) 0.0474(13) Uiso 1.000000 R . .
H10b H 0.4696(4) 0.4073(2) 0.6374(3) 0.0474(13) Uiso 1.000000 R . .
C16 C 0.9980(4) 0.3042(2) 0.7926(3) 0.0375(11) Uani 1.000000 . . .
H16a H 1.0690(4) 0.3233(2) 0.7862(3) 0.0450(13) Uiso 1.000000 R . .
H16b H 0.9808(4) 0.3220(2) 0.8437(3) 0.0450(13) Uiso 1.000000 R . .
C34 C 0.2322(4) 0.0660(2) 0.7407(3) 0.0384(11) Uani 1.000000 . . .
H34 H 0.2112(4) 0.0403(2) 0.7812(3) 0.0460(13) Uiso 1.000000 R . .
C29 C 1.0273(4) 0.0582(3) 0.8879(3) 0.0490(13) Uani 1.000000 . . .
H29a H 1.0648(10) 0.0184(5) 0.888(2) 0.074(2) Uiso 1.000000 GR . .
H29b H 1.0660(9) 0.0890(13) 0.8615(14) 0.074(2) Uiso 1.000000 GR . .
H29c H 1.0300(4) 0.0705(17) 0.9460(7) 0.074(2) Uiso 1.000000 GR . .
C25 C 0.8149(5) 0.1126(3) 0.4574(3) 0.0534(15) Uani 1.000000 . . .
H25a H 0.8810(19) 0.1359(16) 0.4876(5) 0.080(2) Uiso 1.000000 GR . .
H25b H 0.840(3) 0.0767(3) 0.4307(19) 0.080(2) Uiso 1.000000 GR . .
H25c H 0.7675(12) 0.1386(15) 0.4139(15) 0.080(2) Uiso 1.000000 GR . .
C33 C 0.1632(4) 0.0693(2) 0.6611(3) 0.0440(12) Uani 1.000000 . . .
H33 H 0.0953(4) 0.0461(2) 0.6470(3) 0.0528(15) Uiso 1.000000 R . .
C32 C 0.1923(4) 0.1064(2) 0.6010(3) 0.0375(11) Uani 1.000000 . . .
H32 H 0.1426(4) 0.1095(2) 0.5464(3) 0.0450(13) Uiso 1.000000 R . .
C28 C 0.8411(5) 0.0059(3) 0.8796(3) 0.0506(14) Uani 1.000000 . . .
H28a H 0.7621(9) 0.0037(13) 0.8478(14) 0.076(2) Uiso 1.000000 GR . .
H28b H 0.876(2) -0.0345(4) 0.880(2) 0.076(2) Uiso 1.000000 GR . .
H28c H 0.845(3) 0.0185(10) 0.9378(8) 0.076(2) Uiso 1.000000 GR . .
C26 C 0.6457(4) 0.0528(3) 0.4736(3) 0.0500(14) Uani 1.000000 . . .
H26a H 0.6725(5) 0.0185(10) 0.445(2) 0.075(2) Uiso 1.000000 GR . .
H26b H 0.6060(19) 0.0368(15) 0.5144(4) 0.075(2) Uiso 1.000000 GR . .
H26c H 0.5941(16) 0.0782(5) 0.4319(17) 0.075(2) Uiso 1.000000 GR . .
C37 C 0.3424(5) 0.1178(3) 0.9187(3) 0.0550(15) Uani 1.000000 . . .
H37a H 0.313(3) 0.1592(8) 0.9043(15) 0.083(2) Uiso 1.000000 GR . .
H37b H 0.280(2) 0.0897(11) 0.9186(18) 0.083(2) Uiso 1.000000 GR . .
H37c H 0.3944(10) 0.1182(18) 0.9749(5) 0.083(2) Uiso 1.000000 GR . .
C41 C 0.3934(5) 0.1309(3) 0.5031(4) 0.0554(15) Uani 1.000000 . . .
H41a H 0.458(2) 0.1132(15) 0.5438(5) 0.083(2) Uiso 1.000000 GR . .
H41b H 0.3432(11) 0.0980(11) 0.476(2) 0.083(2) Uiso 1.000000 GR . .
H41c H 0.420(3) 0.1543(5) 0.4605(18) 0.083(2) Uiso 1.000000 GR . .
C38 C 0.4537(5) 0.0328(3) 0.8758(4) 0.0549(15) Uani 1.000000 . . .
H38a H 0.3922(6) 0.0038(4) 0.875(2) 0.082(2) Uiso 1.000000 GR . .
H38b H 0.496(3) 0.0203(8) 0.8345(15) 0.082(2) Uiso 1.000000 GR . .
H38c H 0.505(3) 0.0334(5) 0.9323(11) 0.082(2) Uiso 1.000000 GR . .
C40 C 0.2338(5) 0.2033(3) 0.4846(4) 0.0590(16) Uani 1.000000 . . .
H40a H 0.187(2) 0.1716(3) 0.4505(18) 0.089(2) Uiso 1.000000 GR . .
H40b H 0.188(2) 0.2276(16) 0.5138(4) 0.089(2) Uiso 1.000000 GR . .
H40c H 0.2649(5) 0.2301(15) 0.4478(17) 0.089(2) Uiso 1.000000 GR . .
Cl4 Cl 0.5883(4) 0.2303(3) 0.9723(3) 0.0617(12) Uani 0.534(14) . U 2
Cl2 Cl 0.7321(5) 0.08645(18) 1.0518(2) 0.0418(10) Uani 0.534(14) . U 2
Cl1a Cl 0.8746(5) 0.2079(3) 0.9703(3) 0.0453(10) Uani 0.534(14) . U 2


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 Cl1 2.2131(12) . ?
Fe1 N3 2.149(3) . ?
Fe1 N1 2.097(3) . ?
Fe1 O1 1.776(3) . ?
Fe1 N2 2.135(3) . ?
Fe2 Cl3 2.284(5) . ?
Fe2 Cl0A 2.159(4) . ?
Fe2 Cl5 2.246(5) . ?
Fe2 O1 1.765(3) . ?
Fe2 Cl4 2.226(4) . ?
Fe2 Cl2 2.262(4) . ?
Fe2 Cl1a 2.171(4) . ?
N3 C6 1.291(5) . ?
N3 C30 1.446(5) . ?
N1 C5 1.343(5) . ?
N1 C1 1.346(5) . ?
N2 C18 1.451(5) . ?
N2 C12 1.287(5) . ?
C18 C23 1.403(6) . ?
C18 C19 1.393(6) . ?
C7 C6 1.504(6) . ?
C7 C8 1.538(6) . ?
C12 C13 1.502(5) . ?
C12 C1 1.503(5) . ?
C6 C5 1.504(6) . ?
C30 C31 1.405(6) . ?
C30 C35 1.397(6) . ?
C5 C4 1.404(5) . ?
C31 C39 1.516(6) . ?
C31 C32 1.395(6) . ?
C2 C3 1.389(6) . ?
C2 C17 1.508(6) . ?
C2 C1 1.408(5) . ?
C4 C3 1.386(6) . ?
C4 C11 1.512(6) . ?
C14 C15 1.519(6) . ?
C14 C13 1.547(6) . ?
C23 C24 1.525(6) . ?
C23 C22 1.392(6) . ?
C21 C20 1.380(7) . ?
C21 C22 1.379(6) . ?
C17 C16 1.533(6) . ?
C11 C10 1.533(6) . ?
C9 C8 1.526(6) . ?
C9 C10 1.513(6) . ?
C27 C19 1.521(6) . ?
C27 C29 1.530(7) . ?
C27 C28 1.542(7) . ?
C15 C16 1.522(6) . ?
C35 C36 1.515(6) . ?
C35 C34 1.399(6) . ?
C19 C20 1.396(6) . ?
C39 C41 1.524(7) . ?
C39 C40 1.518(7) . ?
C24 C25 1.541(7) . ?
C24 C26 1.535(7) . ?
C36 C37 1.523(7) . ?
C36 C38 1.520(7) . ?
C34 C33 1.368(7) . ?
C33 C32 1.385(7) . ?

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
N3 Fe1 Cl1 98.31(9) . . ?
N1 Fe1 Cl1 147.12(10) . . ?
N1 Fe1 N3 73.68(13) . . ?
O1 Fe1 Cl1 116.46(10) . . ?
O1 Fe1 N3 100.43(13) . . ?
O1 Fe1 N1 96.41(13) . . ?
N2 Fe1 Cl1 96.69(9) . . ?
N2 Fe1 N3 141.84(12) . . ?
N2 Fe1 N1 74.71(12) . . ?
N2 Fe1 O1 103.83(13) . . ?
Cl0A Fe2 Cl3 109.48(15) . . ?
Cl5 Fe2 Cl3 108.57(16) . . ?
Cl5 Fe2 Cl0A 110.21(16) . . ?
Cl2 Fe2 Cl4 109.99(14) . . ?
Cl1a Fe2 Cl4 107.36(15) . . ?
Cl1a Fe2 Cl2 108.66(14) . . ?
C6 N3 Fe1 114.7(3) . . ?
C30 N3 Fe1 123.9(2) . . ?
C30 N3 C6 120.6(3) . . ?
C5 N1 Fe1 116.6(3) . . ?
C1 N1 Fe1 117.6(3) . . ?
C1 N1 C5 123.5(3) . . ?
Fe2 O1 Fe1 159.16(19) . . ?
C18 N2 Fe1 121.1(2) . . ?
C12 N2 Fe1 117.9(3) . . ?
C12 N2 C18 120.9(3) . . ?
C23 C18 N2 119.1(3) . . ?
C19 C18 N2 118.2(3) . . ?
C19 C18 C23 122.5(4) . . ?
C8 C7 C6 116.3(4) . . ?
C13 C12 N2 124.0(4) . . ?
C1 C12 N2 115.1(3) . . ?
C1 C12 C13 120.8(3) . . ?
C7 C6 N3 122.5(4) . . ?
C5 C6 N3 114.9(4) . . ?
C5 C6 C7 122.6(4) . . ?
C31 C30 N3 116.6(4) . . ?
C35 C30 N3 120.2(4) . . ?
C35 C30 C31 123.0(4) . . ?
C6 C5 N1 111.7(3) . . ?
C4 C5 N1 120.3(4) . . ?
C4 C5 C6 127.8(4) . . ?
C39 C31 C30 122.9(4) . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C39 120.1(4) . . ?
C17 C2 C3 118.3(4) . . ?
C1 C2 C3 115.8(4) . . ?
C1 C2 C17 125.8(4) . . ?
C3 C4 C5 115.7(4) . . ?
C11 C4 C5 126.1(4) . . ?
C11 C4 C3 118.2(4) . . ?
C4 C3 C2 124.9(4) . . ?
C13 C14 C15 116.1(4) . . ?
C24 C23 C18 124.0(4) . . ?
C22 C23 C18 117.4(4) . . ?
C22 C23 C24 118.5(4) . . ?
C22 C21 C20 119.9(4) . . ?
C16 C17 C2 113.8(4) . . ?
C10 C11 C4 114.0(4) . . ?
C10 C9 C8 116.0(4) . . ?
C9 C8 C7 116.7(4) . . ?
C29 C27 C19 112.9(4) . . ?
C28 C27 C19 110.4(4) . . ?
C28 C27 C29 110.2(4) . . ?
C16 C15 C14 115.4(4) . . ?
C14 C13 C12 112.9(4) . . ?
C36 C35 C30 122.6(4) . . ?
C34 C35 C30 116.8(4) . . ?
C34 C35 C36 120.6(4) . . ?
C12 C1 N1 112.0(3) . . ?
C2 C1 N1 119.9(4) . . ?
C2 C1 C12 128.1(4) . . ?
C27 C19 C18 123.1(4) . . ?
C20 C19 C18 117.4(4) . . ?
C20 C19 C27 119.4(4) . . ?
C41 C39 C31 110.6(4) . . ?
C40 C39 C31 114.6(4) . . ?
C40 C39 C41 108.7(4) . . ?
C25 C24 C23 112.6(4) . . ?
C26 C24 C23 110.0(4) . . ?
C26 C24 C25 109.7(4) . . ?
C37 C36 C35 112.7(4) . . ?
C38 C36 C35 111.6(4) . . ?
C38 C36 C37 110.4(4) . . ?
C19 C20 C21 121.4(4) . . ?
C21 C22 C23 121.3(4) . . ?
C9 C10 C11 116.5(4) . . ?
C15 C16 C17 116.2(4) . . ?
C33 C34 C35 122.0(4) . . ?
C32 C33 C34 119.9(4) . . ?
C33 C32 C31 121.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Cl3 0.0020
Cl0A 0.0020
Cl5 0.0020
Cl4 0.0020
Cl2 0.0020
Cl1a 0.0020
#==END
