# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_g2578
_database_code_depnum_ccdc_archive 'CCDC 2289367'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H66 Cl2 Fe2 N8 O5, 2(Cl O4)'
_chemical_formula_sum            'C44 H66 Cl4 Fe2 N8 O13'
_chemical_formula_weight         1168.54
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7196(5)
_cell_length_b                   14.9845(5)
_cell_length_c                   15.0801(5)
_cell_angle_alpha                106.420(2)
_cell_angle_beta                 110.555(2)
_cell_angle_gamma                110.926(2)
_cell_volume                     2572.90(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.285
_cell_measurement_theta_min      3.539
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7286.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_preparation       
'Crystal selected from oil dispersion and mounted via cryoloop.'
_exptl_crystal_recrystallization_method 
'A solution of the complex in ... was filtered. Single-crystals were obtained by slow vapour diffusion of .... into this solution.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39569
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.763
_diffrn_reflns_theta_min         3.539
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec microfocus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04968
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           49.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7387
_reflns_number_total             9173
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.057
_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)+(0.0319P)²+2.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1038
_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. Restrained distances
 O31-O32 \\sim O31-O33 \\sim O31-O34 \\sim O32-O33 \\sim O32-O34 \\sim O33-O34
 with sigma of 0.04
 Cl4-O41 \\sim Cl4-O42 \\sim Cl4-O43 \\sim Cl4-O44 \\sim Cl4A-O41A \\sim
Cl4A-O42A \\sim Cl4A-O43A ~
 Cl4A-O44A
 with sigma of 0.02
 O41-O42 \\sim O41-O43 \\sim O41-O44 \\sim O42-O43 \\sim O42-O44 \\sim O43-O44
\\sim O41A-O42A \\sim O41A-
 O43A \\sim O41A-O44A \\sim O42A-O43A \\sim O42A-O44A \\sim O43A-O44A
 with sigma of 0.04
 Cl3-O31 \\sim Cl3-O32 \\sim Cl3-O33 \\sim Cl3-O34 \\sim Cl3A-O31A \\sim
Cl3A-O32A \\sim Cl3A-O33A ~
 Cl3A-O34
 with sigma of 0.02
 O31A-O32A \\sim O31A-O33A \\sim O31A-O34 \\sim O32A-O33A \\sim O32A-O34 \\sim
O33A-O34
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O31 \\sim O31A \\sim O44A \\sim O44 \\sim O42 \\sim O42A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl4A)=Sof(O41A)=Sof(O42A)=Sof(O43A)=Sof(O44A)=1-FVAR(1)
 Sof(Cl4)=Sof(O41)=Sof(O42)=Sof(O43)=Sof(O44)=FVAR(1)
 Sof(Cl3A)=Sof(O31A)=Sof(O32A)=Sof(O33A)=1-FVAR(2)
 Sof(Cl3)=Sof(O31)=Sof(O32)=Sof(O33)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.22596(4) 0.34101(3) 0.59134(3) 0.02642(11) Uani 1 1 d . . . . .
Fe2 Fe 0.24816(4) 0.16329(3) 0.39318(3) 0.02666(11) Uani 1 1 d . . . . .
Cl1 Cl 0.35051(6) 0.50448(5) 0.61552(6) 0.03792(18) Uani 1 1 d . . . . .
Cl2 Cl 0.10239(6) -0.00050(5) 0.34726(6) 0.03735(18) Uani 1 1 d . . . . .
O3 O 0.24257(16) 0.25104(14) 0.49841(15) 0.0291(4) Uani 1 1 d . . . . .
O5 O 0.5517(2) 0.2884(2) 0.9458(2) 0.0558(7) Uani 1 1 d . . . . .
O6 O 0.09436(18) 0.57032(18) 0.90706(17) 0.0407(5) Uani 1 1 d . . . . .
O7 O 0.6494(2) 0.2069(3) 0.7686(2) 0.0647(8) Uani 1 1 d . . . . .
O8 O 0.3442(2) -0.05338(18) 0.03625(17) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.0540(2) 0.28594(19) 0.45631(19) 0.0325(5) Uani 1 1 d . . . . .
N2 N 0.1214(2) 0.21368(18) 0.61512(18) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.3416(2) 0.33860(18) 0.72652(18) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.18003(19) 0.42599(18) 0.69789(18) 0.0302(5) Uani 1 1 d . . . . .
N41 N 0.1696(2) 0.2229(2) 0.28245(19) 0.0333(5) Uani 1 1 d . . . . .
N42 N 0.4031(2) 0.29152(18) 0.42177(19) 0.0299(5) Uani 1 1 d . . . . .
N43 N 0.3853(2) 0.16196(19) 0.50878(19) 0.0310(5) Uani 1 1 d . . . . .
N44 N 0.2747(2) 0.08111(19) 0.26570(19) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.0364(3) 0.2226(2) 0.3499(2) 0.0338(6) Uani 1 1 d . . . . .
H1A H -0.039162 0.199848 0.293311 0.041 Uiso 1 1 calc R U . . .
H1B H 0.038780 0.156549 0.346577 0.041 Uiso 1 1 calc R U . . .
C2 C -0.0279(2) 0.2137(2) 0.4762(2) 0.0365(7) Uani 1 1 d . . . . .
H2A H -0.102288 0.167171 0.409690 0.044 Uiso 1 1 calc R U . . .
H2B H -0.036583 0.257862 0.531793 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0121(2) 0.1438(2) 0.5126(2) 0.0355(7) Uani 1 1 d . . . . .
H3A H -0.044483 0.094200 0.522657 0.043 Uiso 1 1 calc R U . . .
H3B H 0.021398 0.099809 0.457420 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0327(3) 0.3756(3) 0.4547(3) 0.0389(7) Uani 1 1 d . . . . .
H4A H 0.039022 0.414934 0.522754 0.058 Uiso 1 1 calc R U . . .
H4B H -0.043180 0.345918 0.395740 0.058 Uiso 1 1 calc R U . . .
H4C H 0.088323 0.425108 0.444621 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1841(3) 0.1568(2) 0.6375(2) 0.0324(6) Uani 1 1 d . . . . .
H5A H 0.180198 0.113964 0.571457 0.039 Uiso 1 1 calc R U . . .
H5B H 0.150508 0.107018 0.662964 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3056(2) 0.2405(2) 0.7226(2) 0.0309(6) Uani 1 1 d . . . . .
C7 C 0.3737(3) 0.2177(3) 0.7912(2) 0.0367(7) Uani 1 1 d . . . . .
C8 C 0.4811(3) 0.3045(3) 0.8726(2) 0.0414(8) Uani 1 1 d . . . . .
C9 C 0.5196(3) 0.4071(3) 0.8800(2) 0.0391(7) Uani 1 1 d . . . . .
C10 C 0.4470(2) 0.4186(2) 0.8031(2) 0.0357(7) Uani 1 1 d . . . . .
H10 H 0.472691 0.486998 0.804105 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3336(3) 0.1053(3) 0.7798(3) 0.0489(9) Uani 1 1 d . . . . .
H11A H 0.280537 0.089053 0.805915 0.073 Uiso 1 1 calc R U . . .
H11B H 0.398279 0.100672 0.821771 0.073 Uiso 1 1 calc R U . . .
H11C H 0.296076 0.053163 0.704225 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5305(3) 0.2923(4) 1.0319(3) 0.0676(12) Uani 1 1 d . . . . .
H12A H 0.449054 0.252755 1.003491 0.101 Uiso 1 1 calc R U . . .
H12B H 0.562457 0.367663 1.082469 0.101 Uiso 1 1 calc R U . . .
H12C H 0.565445 0.259047 1.068777 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6344(3) 0.5008(3) 0.9681(3) 0.0531(9) Uani 1 1 d . . . . .
H13A H 0.632671 0.527605 1.034469 0.080 Uiso 1 1 calc R U . . .
H13B H 0.655617 0.558712 0.948236 0.080 Uiso 1 1 calc R U . . .
H13C H 0.689650 0.477067 0.979138 0.080 Uiso 1 1 calc R U . . .
C14 C 0.0476(3) 0.3518(3) 0.8585(3) 0.0406(7) Uani 1 1 d . . . . .
H14A H 0.045790 0.399227 0.917030 0.061 Uiso 1 1 calc R U . . .
H14B H 0.092079 0.320497 0.885991 0.061 Uiso 1 1 calc R U . . .
H14C H -0.029431 0.293767 0.802849 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0223(3) 0.5395(3) 0.8582(3) 0.0516(9) Uani 1 1 d . . . . .
H15A H -0.041555 0.557724 0.799285 0.077 Uiso 1 1 calc R U . . .
H15B H -0.036053 0.578206 0.911591 0.077 Uiso 1 1 calc R U . . .
H15C H -0.068868 0.461512 0.830397 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1999(3) 0.6928(3) 0.8223(3) 0.0416(7) Uani 1 1 d . . . . .
H16A H 0.130542 0.695473 0.804859 0.062 Uiso 1 1 calc R U . . .
H16B H 0.232062 0.717753 0.781067 0.062 Uiso 1 1 calc R U . . .
H16C H 0.254262 0.739705 0.898976 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6684(3) 0.3943(3) 0.7402(3) 0.0479(8) Uani 1 1 d . . . . .
H17A H 0.716297 0.412928 0.709053 0.072 Uiso 1 1 calc R U . . .
H17B H 0.712098 0.398202 0.808857 0.072 Uiso 1 1 calc R U . . .
H17C H 0.641390 0.445166 0.751536 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7439(4) 0.2183(5) 0.7559(5) 0.098(2) Uani 1 1 d . . . . .
H18A H 0.747619 0.250739 0.708262 0.147 Uiso 1 1 calc R U . . .
H18B H 0.735851 0.147060 0.724716 0.147 Uiso 1 1 calc R U . . .
H18C H 0.813238 0.264860 0.825846 0.147 Uiso 1 1 calc R U . . .
C19 C 0.4603(4) -0.0043(3) 0.6344(4) 0.0637(11) Uani 1 1 d . . . . .
H19A H 0.512880 -0.022795 0.620053 0.096 Uiso 1 1 calc R U . . .
H19B H 0.383415 -0.066213 0.586408 0.096 Uiso 1 1 calc R U . . .
H19C H 0.480113 0.014203 0.708928 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5140(3) 0.1625(3) 0.2092(3) 0.0419(8) Uani 1 1 d . . . . .
H20A H 0.525189 0.116879 0.158091 0.063 Uiso 1 1 calc R U . . .
H20B H 0.573989 0.190491 0.282270 0.063 Uiso 1 1 calc R U . . .
H20C H 0.516088 0.222995 0.195166 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3247(4) -0.0200(3) -0.0453(3) 0.0605(11) Uani 1 1 d . . . . .
H21A H 0.346842 -0.052128 -0.094146 0.091 Uiso 1 1 calc R U . . .
H21B H 0.369430 0.058939 -0.012195 0.091 Uiso 1 1 calc R U . . .
H21C H 0.244579 -0.043882 -0.085427 0.091 Uiso 1 1 calc R U . . .
C22 C 0.1340(3) -0.1796(3) 0.0157(3) 0.0447(8) Uani 1 1 d . . . . .
H22A H 0.113362 -0.178650 -0.053169 0.067 Uiso 1 1 calc R U . . .
H22B H 0.066752 -0.207182 0.022267 0.067 Uiso 1 1 calc R U . . .
H22C H 0.166065 -0.226502 0.019487 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1059(3) 0.2574(2) 0.7069(2) 0.0344(7) Uani 1 1 d . . . . .
H25A H 0.156397 0.254799 0.768820 0.041 Uiso 1 1 calc R U . . .
H25B H 0.027364 0.210432 0.687324 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1297(2) 0.3714(2) 0.7397(2) 0.0301(6) Uani 1 1 d . . . . .
C27 C 0.1001(2) 0.4161(2) 0.8117(2) 0.0323(6) Uani 1 1 d . . . . .
C28 C 0.1213(2) 0.5204(2) 0.8369(2) 0.0332(7) Uani 1 1 d . . . . .
C29 C 0.1740(2) 0.5794(2) 0.7947(2) 0.0323(6) Uani 1 1 d . . . . .
C30 C 0.2018(2) 0.5280(2) 0.7257(2) 0.0318(6) Uani 1 1 d . . . . .
H30 H 0.238037 0.566742 0.696486 0.038 Uiso 1 1 calc R U . . .
C41 C 0.1254(3) 0.2872(2) 0.3280(2) 0.0352(7) Uani 1 1 d . . . . .
H41A H 0.091989 0.311550 0.277426 0.042 Uiso 1 1 calc R U . . .
H41B H 0.188589 0.352169 0.395731 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2650(3) 0.2960(3) 0.2765(3) 0.0375(7) Uani 1 1 d . . . . .
H42A H 0.245648 0.344338 0.251104 0.045 Uiso 1 1 calc R U . . .
H42B H 0.277712 0.252388 0.224361 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3718(3) 0.3633(2) 0.3851(3) 0.0360(7) Uani 1 1 d . . . . .
H43A H 0.433621 0.412684 0.380146 0.043 Uiso 1 1 calc R U . . .
H43B H 0.359676 0.407520 0.437378 0.043 Uiso 1 1 calc R U . . .
C44 C 0.0787(3) 0.1357(3) 0.1728(2) 0.0416(8) Uani 1 1 d . . . . .
H44A H 0.108903 0.096741 0.139883 0.062 Uiso 1 1 calc R U . . .
H44B H 0.049676 0.167343 0.129352 0.062 Uiso 1 1 calc R U . . .
H44C H 0.017532 0.085375 0.176724 0.062 Uiso 1 1 calc R U . . .
C45 C 0.4810(2) 0.3449(2) 0.5385(2) 0.0324(6) Uani 1 1 d . . . . .
H45A H 0.457591 0.389352 0.576710 0.039 Uiso 1 1 calc R U . . .
H45B H 0.558282 0.393040 0.555930 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4791(2) 0.2603(2) 0.5733(2) 0.0303(6) Uani 1 1 d . . . . .
C47 C 0.5688(3) 0.2808(3) 0.6646(3) 0.0379(7) Uani 1 1 d . . . . .
C48 C 0.5626(3) 0.1937(3) 0.6828(3) 0.0438(8) Uani 1 1 d . . . . .
C49 C 0.4671(3) 0.0909(3) 0.6158(3) 0.0436(8) Uani 1 1 d . . . . .
C50 C 0.3801(3) 0.0802(2) 0.5313(3) 0.0361(7) Uani 1 1 d . . . . .
H50 H 0.312867 0.011653 0.486568 0.043 Uiso 1 1 calc R U . . .
C65 C 0.4548(3) 0.2483(2) 0.3648(2) 0.0340(7) Uani 1 1 d . . . . .
H65A H 0.516951 0.245771 0.416063 0.041 Uiso 1 1 calc R U . . .
H65B H 0.487544 0.298306 0.339186 0.041 Uiso 1 1 calc R U . . .
C66 C 0.3724(3) 0.1377(2) 0.2714(2) 0.0311(6) Uani 1 1 d . . . . .
C67 C 0.4009(3) 0.0964(2) 0.1970(2) 0.0325(6) Uani 1 1 d . . . . .
C68 C 0.3219(3) -0.0068(2) 0.1126(2) 0.0336(7) Uani 1 1 d . . . . .
C69 C 0.2193(3) -0.0673(2) 0.1050(2) 0.0338(7) Uani 1 1 d . . . . .
C70 C 0.2005(3) -0.0190(2) 0.1838(2) 0.0336(6) Uani 1 1 d . . . . .
H70 H 0.131261 -0.058701 0.179993 0.040 Uiso 1 1 calc R U . . .
Cl4 Cl -0.2110(2) 0.3475(2) 0.5439(2) 0.0395(6) Uani 0.558(6) 1 d D . P A 1
O41 O -0.2131(5) 0.3315(6) 0.4446(4) 0.0566(15) Uani 0.558(6) 1 d D . P A 1
O42 O -0.1144(6) 0.3522(8) 0.6152(4) 0.096(3) Uani 0.558(6) 1 d D U P A 1
O43 O -0.2116(5) 0.4442(4) 0.5914(4) 0.0713(19) Uani 0.558(6) 1 d D . P A 1
O44 O -0.3104(8) 0.2593(6) 0.5222(9) 0.079(3) Uani 0.558(6) 1 d D U P A 1
Cl3 Cl 0.21641(13) 0.20313(17) -0.00200(16) 0.0496(4) Uani 0.804(5) 1 d D . P B
1
Cl3A Cl 0.1895(6) 0.1559(7) -0.0502(7) 0.0502(17) Uani 0.196(5) 1 d D . P B 2
O31 O 0.3286(3) 0.2635(5) 0.0883(3) 0.0839(15) Uani 0.804(5) 1 d D U P B 1
O31A O 0.2643(14) 0.1680(17) 0.0471(11) 0.071(4) Uani 0.196(5) 1 d D U P B 2
O32 O 0.1520(4) 0.2486(4) 0.0163(3) 0.0684(13) Uani 0.804(5) 1 d D . P B 1
O32A O 0.0958(10) 0.1575(14) -0.0459(11) 0.061(4) Uani 0.196(5) 1 d D . P B 2
O33 O 0.1702(5) 0.0962(4) -0.0135(4) 0.0902(15) Uani 0.804(5) 1 d D . P B 1
O33A O 0.1506(13) 0.0537(10) -0.1316(14) 0.093(7) Uani 0.196(5) 1 d D . P B 2
O34 O 0.2284(3) 0.2134(3) -0.0894(2) 0.0826(10) Uani 1 1 d D . . . .
Cl4A Cl -0.2032(3) 0.3098(4) 0.5343(4) 0.0534(10) Uani 0.442(6) 1 d D . P A 2
O41A O -0.2334(6) 0.2662(7) 0.4248(5) 0.0547(19) Uani 0.442(6) 1 d D . P A 2
O42A O -0.1795(6) 0.2429(7) 0.5778(6) 0.070(2) Uani 0.442(6) 1 d D U P A 2
O43A O -0.1030(6) 0.4146(5) 0.5927(6) 0.066(2) Uani 0.442(6) 1 d D . P A 2
O44A O -0.2958(9) 0.3119(11) 0.5424(10) 0.089(4) Uani 0.442(6) 1 d D U P A 2


_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 Cl1 2.3048(8) . ?
Fe1 O3 1.8026(19) . ?
Fe1 N1 2.274(3) . ?
Fe1 N2 2.194(2) . ?
Fe1 N3 2.169(3) . ?
Fe1 N4 2.209(2) . ?
Fe2 Cl2 2.3110(8) . ?
Fe2 O3 1.8009(19) . ?
Fe2 N41 2.269(2) . ?
Fe2 N42 2.188(2) . ?
Fe2 N43 2.166(3) . ?
Fe2 N44 2.213(2) . ?
O5 C8 1.372(4) . ?
O5 C12 1.430(4) . ?
O6 C15 1.434(4) . ?
O6 C28 1.377(3) . ?
O7 C18 1.429(5) . ?
O7 C48 1.364(4) . ?
O8 C21 1.431(4) . ?
O8 C68 1.377(3) . ?
N1 C1 1.489(4) . ?
N1 C2 1.490(4) . ?
N1 C4 1.490(4) . ?
N2 C3 1.487(4) . ?
N2 C5 1.482(4) . ?
N2 C25 1.487(4) . ?
N3 C6 1.349(4) . ?
N3 C10 1.344(4) . ?
N4 C26 1.343(4) . ?
N4 C30 1.345(4) . ?
N41 C41 1.487(4) . ?
N41 C42 1.492(4) . ?
N41 C44 1.487(4) . ?
N42 C43 1.478(4) . ?
N42 C45 1.478(4) . ?
N42 C65 1.495(4) . ?
N43 C46 1.349(4) . ?
N43 C50 1.346(4) . ?
N44 C66 1.340(4) . ?
N44 C70 1.343(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.529(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(4) . ?
C6 C7 1.381(4) . ?
C7 C8 1.402(5) . ?
C7 C11 1.505(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.376(5) . ?
C9 C13 1.506(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.502(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.495(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.513(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.506(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.514(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.499(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.401(4) . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.499(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.385(5) . ?
C48 C49 1.395(5) . ?
C49 C50 1.371(5) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.499(4) . ?
C66 C67 1.393(4) . ?
C67 C68 1.388(4) . ?
C68 C69 1.399(4) . ?
C69 C70 1.379(4) . ?
C70 H70 0.9500 . ?
Cl4 O41 1.435(5) . ?
Cl4 O42 1.412(6) . ?
Cl4 O43 1.429(5) . ?
Cl4 O44 1.426(8) . ?
Cl3 O31 1.435(4) . ?
Cl3 O32 1.407(4) . ?
Cl3 O33 1.429(4) . ?
Cl3 O34 1.432(3) . ?
Cl3A O31A 1.404(11) . ?
Cl3A O32A 1.412(10) . ?
Cl3A O33A 1.413(11) . ?
Cl3A O34 1.261(6) . ?
Cl4A O41A 1.421(7) . ?
Cl4A O42A 1.420(7) . ?
Cl4A O43A 1.439(7) . ?
Cl4A O44A 1.420(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 Cl1 99.92(6) . . ?
O3 Fe1 N1 89.62(9) . . ?
O3 Fe1 N2 94.18(9) . . ?
O3 Fe1 N3 92.10(9) . . ?
O3 Fe1 N4 170.20(9) . . ?
N1 Fe1 Cl1 106.85(7) . . ?
N2 Fe1 Cl1 163.72(7) . . ?
N2 Fe1 N1 81.18(9) . . ?
N2 Fe1 N4 76.68(9) . . ?
N3 Fe1 Cl1 97.21(7) . . ?
N3 Fe1 N1 155.20(9) . . ?
N3 Fe1 N2 74.02(9) . . ?
N3 Fe1 N4 88.79(9) . . ?
N4 Fe1 Cl1 89.64(6) . . ?
N4 Fe1 N1 85.51(9) . . ?
O3 Fe2 Cl2 99.41(6) . . ?
O3 Fe2 N41 89.93(9) . . ?
O3 Fe2 N42 93.95(8) . . ?
O3 Fe2 N43 91.28(9) . . ?
O3 Fe2 N44 170.26(9) . . ?
N41 Fe2 Cl2 105.57(7) . . ?
N42 Fe2 Cl2 164.83(7) . . ?
N42 Fe2 N41 81.47(9) . . ?
N42 Fe2 N44 76.82(9) . . ?
N43 Fe2 Cl2 98.33(7) . . ?
N43 Fe2 N41 155.54(9) . . ?
N43 Fe2 N42 74.07(9) . . ?
N43 Fe2 N44 89.16(9) . . ?
N44 Fe2 Cl2 90.15(6) . . ?
N44 Fe2 N41 85.68(9) . . ?
Fe2 O3 Fe1 173.02(12) . . ?
C8 O5 C12 112.9(3) . . ?
C28 O6 C15 113.2(2) . . ?
C48 O7 C18 113.9(3) . . ?
C68 O8 C21 113.6(3) . . ?
C1 N1 Fe1 111.47(18) . . ?
C1 N1 C2 108.7(2) . . ?
C1 N1 C4 108.8(2) . . ?
C2 N1 Fe1 104.52(17) . . ?
C4 N1 Fe1 114.00(18) . . ?
C4 N1 C2 109.1(2) . . ?
C3 N2 Fe1 105.76(17) . . ?
C3 N2 C25 111.6(2) . . ?
C5 N2 Fe1 104.64(16) . . ?
C5 N2 C3 112.4(2) . . ?
C5 N2 C25 109.5(2) . . ?
C25 N2 Fe1 112.70(17) . . ?
C6 N3 Fe1 113.76(19) . . ?
C10 N3 Fe1 127.2(2) . . ?
C10 N3 C6 118.5(3) . . ?
C26 N4 Fe1 116.50(19) . . ?
C26 N4 C30 118.6(2) . . ?
C30 N4 Fe1 124.90(19) . . ?
C41 N41 Fe2 111.72(17) . . ?
C41 N41 C42 108.3(2) . . ?
C42 N41 Fe2 104.29(18) . . ?
C44 N41 Fe2 114.02(19) . . ?
C44 N41 C41 109.0(2) . . ?
C44 N41 C42 109.3(2) . . ?
C43 N42 Fe2 106.15(18) . . ?
C43 N42 C45 112.9(2) . . ?
C43 N42 C65 111.3(2) . . ?
C45 N42 Fe2 105.00(16) . . ?
C45 N42 C65 108.9(2) . . ?
C65 N42 Fe2 112.35(16) . . ?
C46 N43 Fe2 113.14(19) . . ?
C50 N43 Fe2 127.1(2) . . ?
C50 N43 C46 119.0(3) . . ?
C66 N44 Fe2 116.35(19) . . ?
C66 N44 C70 118.5(2) . . ?
C70 N44 Fe2 125.2(2) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C41 112.3(2) . . ?
H1A C1 H1B 107.9 . . ?
C41 C1 H1A 109.1 . . ?
C41 C1 H1B 109.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.7(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N2 C3 C2 109.4(2) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.4(2) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N3 C6 C5 114.9(3) . . ?
N3 C6 C7 122.8(3) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 C8 116.6(3) . . ?
C6 C7 C11 121.5(3) . . ?
C8 C7 C11 121.8(3) . . ?
O5 C8 C7 119.8(3) . . ?
O5 C8 C9 118.6(3) . . ?
C9 C8 C7 121.6(3) . . ?
C8 C9 C13 121.7(3) . . ?
C10 C9 C8 116.5(3) . . ?
C10 C9 C13 121.8(3) . . ?
N3 C10 C9 123.7(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
N2 C25 C26 113.5(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N4 C26 C25 117.4(2) . . ?
N4 C26 C27 123.0(3) . . ?
C27 C26 C25 119.5(3) . . ?
C26 C27 C14 120.3(3) . . ?
C28 C27 C14 122.7(3) . . ?
C28 C27 C26 117.0(3) . . ?
O6 C28 C27 120.7(3) . . ?
O6 C28 C29 118.1(3) . . ?
C27 C28 C29 121.2(3) . . ?
C28 C29 C16 122.3(3) . . ?
C30 C29 C16 120.7(3) . . ?
C30 C29 C28 117.0(3) . . ?
N4 C30 C29 123.2(3) . . ?
N4 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N41 C41 C1 112.3(2) . . ?
N41 C41 H41A 109.1 . . ?
N41 C41 H41B 109.1 . . ?
C1 C41 H41A 109.1 . . ?
C1 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 C43 110.8(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
N42 C43 C42 109.7(2) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 109.0(2) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 C45 115.5(3) . . ?
N43 C46 C47 122.0(3) . . ?
C47 C46 C45 122.5(3) . . ?
C46 C47 C17 120.5(3) . . ?
C48 C47 C17 122.2(3) . . ?
C48 C47 C46 117.3(3) . . ?
O7 C48 C47 120.6(3) . . ?
O7 C48 C49 118.0(3) . . ?
C47 C48 C49 121.4(3) . . ?
C48 C49 C19 121.6(3) . . ?
C50 C49 C19 121.5(3) . . ?
C50 C49 C48 116.9(3) . . ?
N43 C50 C49 123.2(3) . . ?
N43 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N42 C65 H65A 108.9 . . ?
N42 C65 H65B 108.9 . . ?
N42 C65 C66 113.1(2) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 108.9 . . ?
N44 C66 C65 117.5(2) . . ?
N44 C66 C67 122.8(3) . . ?
C67 C66 C65 119.7(3) . . ?
C66 C67 C20 120.6(3) . . ?
C68 C67 C20 122.1(3) . . ?
C68 C67 C66 117.3(3) . . ?
O8 C68 C67 120.8(3) . . ?
O8 C68 C69 118.4(3) . . ?
C67 C68 C69 120.8(3) . . ?
C68 C69 C22 121.6(3) . . ?
C70 C69 C22 121.5(3) . . ?
C70 C69 C68 116.9(3) . . ?
N44 C70 C69 123.6(3) . . ?
N44 C70 H70 118.2 . . ?
C69 C70 H70 118.2 . . ?
O42 Cl4 O41 109.9(4) . . ?
O42 Cl4 O43 109.8(5) . . ?
O42 Cl4 O44 110.1(7) . . ?
O43 Cl4 O41 111.1(4) . . ?
O44 Cl4 O41 108.3(5) . . ?
O44 Cl4 O43 107.6(5) . . ?
O32 Cl3 O31 110.6(3) . . ?
O32 Cl3 O33 110.6(3) . . ?
O32 Cl3 O34 108.3(2) . . ?
O33 Cl3 O31 105.8(3) . . ?
O33 Cl3 O34 115.9(3) . . ?
O34 Cl3 O31 105.6(2) . . ?
O31A Cl3A O32A 109.6(9) . . ?
O31A Cl3A O33A 107.6(11) . . ?
O32A Cl3A O33A 108.2(10) . . ?
O34 Cl3A O31A 118.7(9) . . ?
O34 Cl3A O32A 113.1(8) . . ?
O34 Cl3A O33A 98.5(9) . . ?
O41A Cl4A O43A 108.6(5) . . ?
O42A Cl4A O41A 110.4(5) . . ?
O42A Cl4A O43A 108.3(5) . . ?
O44A Cl4A O41A 109.2(6) . . ?
O44A Cl4A O42A 107.0(7) . . ?
O44A Cl4A O43A 113.4(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C41 -59.0(3) . . . . ?
Fe1 N1 C2 C3 -39.9(3) . . . . ?
Fe1 N2 C3 C2 -47.3(3) . . . . ?
Fe1 N2 C5 C6 48.8(2) . . . . ?
Fe1 N2 C25 C26 19.3(3) . . . . ?
Fe1 N3 C6 C5 -10.9(3) . . . . ?
Fe1 N3 C6 C7 169.5(2) . . . . ?
Fe1 N3 C10 C9 -172.8(2) . . . . ?
Fe1 N4 C26 C25 -2.2(3) . . . . ?
Fe1 N4 C26 C27 177.3(2) . . . . ?
Fe1 N4 C30 C29 -178.4(2) . . . . ?
Fe2 N41 C41 C1 -58.8(3) . . . . ?
Fe2 N41 C42 C43 -39.9(3) . . . . ?
Fe2 N42 C43 C42 -46.2(3) . . . . ?
Fe2 N42 C45 C46 46.9(2) . . . . ?
Fe2 N42 C65 C66 21.9(3) . . . . ?
Fe2 N43 C46 C45 -13.3(3) . . . . ?
Fe2 N43 C46 C47 168.0(2) . . . . ?
Fe2 N43 C50 C49 -170.7(2) . . . . ?
Fe2 N44 C66 C65 2.1(3) . . . . ?
Fe2 N44 C66 C67 179.8(2) . . . . ?
Fe2 N44 C70 C69 179.2(2) . . . . ?
O5 C8 C9 C10 178.2(3) . . . . ?
O5 C8 C9 C13 -2.3(5) . . . . ?
O6 C28 C29 C16 -0.9(4) . . . . ?
O6 C28 C29 C30 179.0(3) . . . . ?
O7 C48 C49 C19 -1.9(5) . . . . ?
O7 C48 C49 C50 178.7(3) . . . . ?
O8 C68 C69 C22 -0.9(4) . . . . ?
O8 C68 C69 C70 178.8(3) . . . . ?
N1 C1 C41 N41 135.2(3) . . . . ?
N1 C2 C3 N2 61.7(3) . . . . ?
N2 C5 C6 N3 -26.4(3) . . . . ?
N2 C5 C6 C7 153.2(3) . . . . ?
N2 C25 C26 N4 -11.5(4) . . . . ?
N2 C25 C26 C27 169.0(3) . . . . ?
N3 C6 C7 C8 5.2(4) . . . . ?
N3 C6 C7 C11 -175.5(3) . . . . ?
N4 C26 C27 C14 -177.9(3) . . . . ?
N4 C26 C27 C28 2.2(4) . . . . ?
N41 C42 C43 N42 61.0(3) . . . . ?
N42 C45 C46 N43 -23.5(3) . . . . ?
N42 C45 C46 C47 155.2(3) . . . . ?
N42 C65 C66 N44 -16.1(4) . . . . ?
N42 C65 C66 C67 166.1(3) . . . . ?
N43 C46 C47 C17 -174.7(3) . . . . ?
N43 C46 C47 C48 5.1(4) . . . . ?
N44 C66 C67 C20 -178.1(3) . . . . ?
N44 C66 C67 C68 1.8(4) . . . . ?
C1 N1 C2 C3 79.2(3) . . . . ?
C2 N1 C1 C41 -173.7(2) . . . . ?
C3 N2 C5 C6 163.1(2) . . . . ?
C3 N2 C25 C26 -99.5(3) . . . . ?
C4 N1 C1 C41 67.5(3) . . . . ?
C4 N1 C2 C3 -162.3(2) . . . . ?
C5 N2 C3 C2 -161.0(2) . . . . ?
C5 N2 C25 C26 135.4(3) . . . . ?
C5 C6 C7 C8 -174.4(3) . . . . ?
C5 C6 C7 C11 4.9(4) . . . . ?
C6 N3 C10 C9 -1.9(4) . . . . ?
C6 C7 C8 O5 177.8(3) . . . . ?
C6 C7 C8 C9 -3.7(4) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C7 C8 C9 C13 179.2(3) . . . . ?
C8 C9 C10 N3 3.2(5) . . . . ?
C10 N3 C6 C5 177.0(2) . . . . ?
C10 N3 C6 C7 -2.6(4) . . . . ?
C11 C7 C8 O5 -1.4(5) . . . . ?
C11 C7 C8 C9 177.1(3) . . . . ?
C12 O5 C8 C7 -83.4(4) . . . . ?
C12 O5 C8 C9 98.1(4) . . . . ?
C13 C9 C10 N3 -176.3(3) . . . . ?
C14 C27 C28 O6 0.0(4) . . . . ?
C14 C27 C28 C29 177.7(3) . . . . ?
C15 O6 C28 C27 -81.1(4) . . . . ?
C15 O6 C28 C29 101.0(3) . . . . ?
C16 C29 C30 N4 -179.7(3) . . . . ?
C17 C47 C48 O7 -2.7(5) . . . . ?
C17 C47 C48 C49 176.1(3) . . . . ?
C18 O7 C48 C47 -75.8(5) . . . . ?
C18 O7 C48 C49 105.4(4) . . . . ?
C19 C49 C50 N43 -176.4(3) . . . . ?
C20 C67 C68 O8 0.4(4) . . . . ?
C20 C67 C68 C69 178.1(3) . . . . ?
C21 O8 C68 C67 -82.0(4) . . . . ?
C21 O8 C68 C69 100.2(4) . . . . ?
C22 C69 C70 N44 179.6(3) . . . . ?
C25 N2 C3 C2 75.5(3) . . . . ?
C25 N2 C5 C6 -72.2(3) . . . . ?
C25 C26 C27 C14 1.6(4) . . . . ?
C25 C26 C27 C28 -178.3(3) . . . . ?
C26 N4 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 O6 179.8(3) . . . . ?
C26 C27 C28 C29 -2.4(4) . . . . ?
C27 C28 C29 C16 -178.7(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 N4 0.4(4) . . . . ?
C30 N4 C26 C25 179.7(3) . . . . ?
C30 N4 C26 C27 -0.8(4) . . . . ?
C41 N41 C42 C43 79.3(3) . . . . ?
C42 N41 C41 C1 -173.2(2) . . . . ?
C43 N42 C45 C46 162.2(2) . . . . ?
C43 N42 C65 C66 -97.0(3) . . . . ?
C44 N41 C41 C1 68.1(3) . . . . ?
C44 N41 C42 C43 -162.1(3) . . . . ?
C45 N42 C43 C42 -160.7(2) . . . . ?
C45 N42 C65 C66 137.8(2) . . . . ?
C45 C46 C47 C17 6.7(4) . . . . ?
C45 C46 C47 C48 -173.5(3) . . . . ?
C46 N43 C50 C49 -1.7(4) . . . . ?
C46 C47 C48 O7 177.5(3) . . . . ?
C46 C47 C48 C49 -3.7(5) . . . . ?
C47 C48 C49 C19 179.3(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 N43 2.9(5) . . . . ?
C50 N43 C46 C45 176.1(2) . . . . ?
C50 N43 C46 C47 -2.5(4) . . . . ?
C65 N42 C43 C42 76.3(3) . . . . ?
C65 N42 C45 C46 -73.6(3) . . . . ?
C65 C66 C67 C20 -0.4(4) . . . . ?
C65 C66 C67 C68 179.5(3) . . . . ?
C66 N44 C70 C69 0.1(4) . . . . ?
C66 C67 C68 O8 -179.5(3) . . . . ?
C66 C67 C68 C69 -1.8(4) . . . . ?
C67 C68 C69 C22 -178.7(3) . . . . ?
C67 C68 C69 C70 1.0(4) . . . . ?
C68 C69 C70 N44 -0.2(5) . . . . ?
C70 N44 C66 C65 -178.7(3) . . . . ?
C70 N44 C66 C67 -1.0(4) . . . . ?

_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_g2725
_database_code_depnum_ccdc_archive 'CCDC 2289368'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H68 Fe2 N8 O7, 2(Cl O4), 2(C3 H8 O)'
_chemical_formula_sum            'C50 H84 Cl2 Fe2 N8 O17'
_chemical_formula_weight         1251.85
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   25.2522(9)
_cell_length_b                   15.5311(5)
_cell_length_c                   16.9805(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.7610(10)
_cell_angle_gamma                90
_cell_volume                     5838.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.216
_cell_measurement_theta_min      3.477
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    5.453
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.7099.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0250
-1.00 0.00 0.00 0.0710
0.00 0.00 1.00 0.1280
0.00 0.00 -1.00 0.1350
0.00 -1.00 0.00 0.0380
0.00 1.00 0.00 0.0630
-2.00 0.00 1.00 0.1270
2.00 0.00 -1.00 0.0830
-1.00 -1.00 0.00 0.0420
1.00 -2.00 -1.00 0.0530
-1.00 2.00 1.00 0.1080
0.00 -1.00 -1.00 0.0630

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.346
_diffrn_reflns_theta_min         3.476
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec Microfocus Source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04971
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           49.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5297
_reflns_number_total             5427
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.017
_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)+(0.0464P)²+6.2987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          
;         
The perchlorate anion was disordered over three sites, an i-PrOH molecule is modled 
disordered over two sites. Necessary restraints and constraints were applied.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-O14 \\sim Cl1A-O13A \\sim Cl1-O13 \\sim Cl1A-O11A \\sim Cl1-O11 \\sim
Cl1-O12 \\sim Cl1A-O12 ~
 Cl1A-O14A \\sim Cl1B-O14B \\sim Cl1B-O11B \\sim Cl1B-O12B \\sim Cl1B-O13B
 with sigma of 0.02
 O11B-O14B \\sim O13B-O12B \\sim O11B-O12B \\sim O11B-O13B \\sim O14B-O12B
\\sim O14B-O13B
 with sigma of 0.02
 O1SB-C2SB \\sim O1S-C2S
 with sigma of 0.02
 C2SB-C3SB \\sim C3S-C2S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O11A \\sim O13A
\\sim O14A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Cl1B \\sim O14B \\sim O11B \\sim O12B \\sim O13B: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
Uanis(O12B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1S) = Uanis(O1SB)
Uanis(C2SB) = Uanis(C2S)
Uanis(C1SB) = Uanis(C1S)
Uanis(C3S) = Uanis(C3SB)
4. Rigid body (RIGU) restrains
 Cl1B, O14B, O11B, O12B, O13B, Cl1, O11, O12, O13, O14, Cl1A, O11A, O13A, O14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1SB)=Sof(H1SB)=Sof(C1SB)=Sof(H1SA)=Sof(H1SC)=Sof(H1SD)=Sof(C2SB)=
 Sof(H2SB)=Sof(C3SB)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=1-FVAR(1)
 Sof(O1S)=Sof(H1S)=Sof(C1S)=Sof(H1SE)=Sof(H1SF)=Sof(H1SG)=Sof(C2S)=Sof(H2S)=
 Sof(C3S)=Sof(H3SD)=Sof(H3SE)=Sof(H3SF)=FVAR(1)
 Fixed Sof: Cl1(0.65) O11(0.65) O12(0.95) O13(0.65) O14(0.65) Cl1A(0.3)
 O11A(0.3) O13A(0.3) O14A(0.3) Cl1B(0.05) O14B(0.05) O11B(0.05) O12B(0.05)
 O13B(0.05)
6.a Ternary CH refined with riding coordinates:
 C2SB(H2SB), C2S(H2S)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C1SB(H1SA,H1SC,H1SD), C3SB(H3SA,H3SB,H3SC), C1S(H1SE,H1SF,H1SG), C3S(H3SD,H3SE,
 H3SF)
6.e Idealised tetrahedral OH refined with riding coordinates:
 O1SB(H1SB)
6.f Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.52572(2) 0.74779(2) 0.66781(2) 0.01453(8) Uani 1 1 d . . . . .
O1 O 0.45344(5) 0.76398(8) 0.55677(8) 0.0249(2) Uani 1 1 d . . . . .
H1 H 0.4275(13) 0.7323(17) 0.5424(18) 0.048(7) Uiso 1 1 d . . . . .
O3 O 0.500000 0.73956(9) 0.750000 0.0190(3) Uani 1 2 d S T P . .
O5 O 0.55009(5) 0.34529(7) 0.70550(8) 0.0266(2) Uani 1 1 d . . . . .
O6 O 0.67450(6) 0.80714(7) 0.45846(8) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.55994(6) 0.88570(8) 0.71736(9) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.62209(5) 0.72042(8) 0.76578(8) 0.0173(2) Uani 1 1 d . . . . .
N3 N 0.53543(5) 0.60887(8) 0.66878(8) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.57551(6) 0.76699(8) 0.59076(9) 0.0178(2) Uani 1 1 d . . . . .
C1 C 0.53454(7) 0.91656(9) 0.77510(11) 0.0229(3) Uani 1 1 d . . . . .
H1A H 0.549228 0.975684 0.796017 0.027 Uiso 1 1 calc R U . . .
H1B H 0.549018 0.879010 0.828622 0.027 Uiso 1 1 calc R U . . .
C2 C 0.62675(7) 0.87808(10) 0.77447(10) 0.0220(3) Uani 1 1 d . . . . .
H2A H 0.642092 0.927706 0.816091 0.026 Uiso 1 1 calc R U . . .
H2B H 0.646180 0.879244 0.735864 0.026 Uiso 1 1 calc R U . . .
C3 C 0.64306(6) 0.79523(10) 0.82790(10) 0.0209(3) Uani 1 1 d . . . . .
H3A H 0.687382 0.792029 0.866832 0.025 Uiso 1 1 calc R U . . .
H3B H 0.623878 0.794003 0.866822 0.025 Uiso 1 1 calc R U . . .
C4 C 0.54584(7) 0.95044(10) 0.64549(11) 0.0257(3) Uani 1 1 d . . . . .
H4A H 0.565999 0.934304 0.610691 0.039 Uiso 1 1 calc R U . . .
H4B H 0.560156 1.007206 0.672677 0.039 Uiso 1 1 calc R U . . .
H4C H 0.502076 0.952507 0.605700 0.039 Uiso 1 1 calc R U . . .
C5 C 0.62091(6) 0.64066(10) 0.81255(9) 0.0195(3) Uani 1 1 d . . . . .
H5A H 0.605370 0.653436 0.854834 0.023 Uiso 1 1 calc R U . . .
H5B H 0.662337 0.617339 0.847407 0.023 Uiso 1 1 calc R U . . .
C6 C 0.58077(6) 0.57520(9) 0.74421(9) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.58863(7) 0.48692(10) 0.75988(10) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.54629(7) 0.43303(9) 0.69360(10) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.49789(7) 0.46681(10) 0.61624(10) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.49502(6) 0.55549(10) 0.60706(10) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.462828 0.579742 0.554417 0.024 Uiso 1 1 calc R U . . .
C11 C 0.64065(8) 0.45127(11) 0.84400(11) 0.0298(4) Uani 1 1 d . . . . .
H11A H 0.633045 0.390526 0.850637 0.045 Uiso 1 1 calc R U . . .
H11B H 0.644807 0.483747 0.896161 0.045 Uiso 1 1 calc R U . . .
H11C H 0.677954 0.456329 0.839968 0.045 Uiso 1 1 calc R U . . .
C12 C 0.59143(8) 0.30490(11) 0.68092(13) 0.0324(4) Uani 1 1 d . . . . .
H12A H 0.576305 0.311527 0.616196 0.049 Uiso 1 1 calc R U . . .
H12B H 0.594901 0.243534 0.696037 0.049 Uiso 1 1 calc R U . . .
H12C H 0.631206 0.332186 0.713811 0.049 Uiso 1 1 calc R U . . .
C13 C 0.45088(8) 0.41003(11) 0.54568(12) 0.0306(4) Uani 1 1 d . . . . .
H13A H 0.469736 0.374005 0.518666 0.046 Uiso 1 1 calc R U . . .
H13B H 0.419448 0.445819 0.499109 0.046 Uiso 1 1 calc R U . . .
H13C H 0.432780 0.373208 0.573219 0.046 Uiso 1 1 calc R U . . .
C14 C 0.73686(8) 0.73947(13) 0.63892(13) 0.0336(4) Uani 1 1 d . . . . .
H14A H 0.754468 0.751063 0.599639 0.050 Uiso 1 1 calc R U . . .
H14B H 0.741844 0.678364 0.655335 0.050 Uiso 1 1 calc R U . . .
H14C H 0.757366 0.774591 0.693391 0.050 Uiso 1 1 calc R U . . .
C15 C 0.69893(11) 0.89292(14) 0.46996(17) 0.0506(6) Uani 1 1 d . . . . .
H15A H 0.718747 0.899948 0.432939 0.076 Uiso 1 1 calc R U . . .
H15B H 0.728458 0.902107 0.533258 0.076 Uiso 1 1 calc R U . . .
H15C H 0.666181 0.935039 0.451502 0.076 Uiso 1 1 calc R U . . .
C16 C 0.54764(8) 0.83798(11) 0.36156(11) 0.0317(4) Uani 1 1 d . . . . .
H16A H 0.570028 0.884324 0.351461 0.048 Uiso 1 1 calc R U . . .
H16B H 0.507021 0.858303 0.345983 0.048 Uiso 1 1 calc R U . . .
H16C H 0.544581 0.788424 0.323875 0.048 Uiso 1 1 calc R U . . .
C25 C 0.66036(6) 0.70727(10) 0.72240(10) 0.0203(3) Uani 1 1 d . . . . .
H25A H 0.665227 0.644706 0.716673 0.024 Uiso 1 1 calc R U . . .
H25B H 0.700933 0.731721 0.761511 0.024 Uiso 1 1 calc R U . . .
C26 C 0.63452(7) 0.74817(8) 0.63086(11) 0.0183(3) Uani 1 1 d . . . . .
C27 C 0.67071(7) 0.76154(10) 0.59040(11) 0.0220(3) Uani 1 1 d . . . . .
C28 C 0.64228(7) 0.79446(10) 0.50353(11) 0.0226(3) Uani 1 1 d . . . . .
C29 C 0.58034(7) 0.81171(9) 0.45894(10) 0.0220(3) Uani 1 1 d . . . . .
C30 C 0.54945(7) 0.79802(9) 0.50619(10) 0.0207(3) Uani 1 1 d . . . . .
H30 H 0.507545 0.811138 0.477635 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69427(14) 0.4188(2) 0.6023(2) 0.0249(5) Uani 0.65 1 d D U P A 1
O11 O 0.7261(5) 0.3547(8) 0.6703(7) 0.0333(17) Uani 0.65 1 d D U P A 1
O12 O 0.64538(6) 0.37793(11) 0.52641(10) 0.0448(4) Uani 0.95 1 d D U P . .
O13 O 0.66650(15) 0.4794(2) 0.6368(2) 0.0490(8) Uani 0.65 1 d D U P A 1
O14 O 0.73421(19) 0.4617(3) 0.5794(3) 0.0509(10) Uani 0.65 1 d D U P A 1
Cl1A Cl 0.6973(3) 0.4216(6) 0.5943(5) 0.049(2) Uani 0.3 1 d D U P A 2
O11A O 0.7293(12) 0.3732(18) 0.6756(15) 0.040(5) Uani 0.3 1 d D U P A 2
O13A O 0.6847(4) 0.5051(5) 0.6158(5) 0.069(2) Uani 0.3 1 d D U P A 2
O14A O 0.7352(4) 0.4301(6) 0.5523(6) 0.050(2) Uani 0.3 1 d D U P A 2
O1SB O 0.9042(5) 0.5712(9) 0.9929(11) 0.0454(5) Uani 0.105(2) 1 d D . P B 2
H1SB H 0.919348 0.618968 1.015966 0.068 Uiso 0.105(2) 1 calc R U P B 2
C1SB C 0.8186(10) 0.5044(16) 0.8785(16) 0.0486(6) Uani 0.105(2) 1 d . . P B 2
H1SA H 0.828390 0.507926 0.829398 0.073 Uiso 0.105(2) 1 calc R U P B 2
H1SC H 0.774599 0.502890 0.853704 0.073 Uiso 0.105(2) 1 calc R U P B 2
H1SD H 0.836250 0.451856 0.913425 0.073 Uiso 0.105(2) 1 calc R U P B 2
C2SB C 0.8435(6) 0.5806(12) 0.9377(12) 0.0365(5) Uani 0.105(2) 1 d D . P B 2
H2SB H 0.840863 0.627321 0.895498 0.044 Uiso 0.105(2) 1 calc R U P B 2
C3SB C 0.7821(8) 0.5918(16) 0.9436(14) 0.0444(6) Uani 0.105(2) 1 d D . P B 2
H3SA H 0.789810 0.577652 1.004488 0.067 Uiso 0.105(2) 1 calc R U P B 2
H3SB H 0.751121 0.553079 0.900430 0.067 Uiso 0.105(2) 1 calc R U P B 2
H3SC H 0.768104 0.651488 0.929621 0.067 Uiso 0.105(2) 1 calc R U P B 2
O1S O 0.90015(6) 0.60642(11) 0.93436(13) 0.0454(5) Uani 0.895(2) 1 d D . P B 1
H1S H 0.915894 0.645506 0.972968 0.068 Uiso 0.895(2) 1 calc R U P B 1
C1S C 0.80862(10) 0.54196(17) 0.82616(18) 0.0486(6) Uani 0.895(2) 1 d . . P B 1
H1SE H 0.819210 0.490593 0.864283 0.073 Uiso 0.895(2) 1 calc R U P B 1
H1SF H 0.824270 0.536165 0.783634 0.073 Uiso 0.895(2) 1 calc R U P B 1
H1SG H 0.764580 0.548141 0.792952 0.073 Uiso 0.895(2) 1 calc R U P B 1
C2S C 0.83588(9) 0.62007(14) 0.88379(15) 0.0365(5) Uani 0.895(2) 1 d D . P B 1
H2S H 0.827978 0.671246 0.843915 0.044 Uiso 0.895(2) 1 calc R U P B 1
C3S C 0.80962(10) 0.63694(18) 0.94556(15) 0.0444(6) Uani 0.895(2) 1 d D . P B 1
H3SD H 0.765431 0.637496 0.910585 0.067 Uiso 0.895(2) 1 calc R U P B 1
H3SE H 0.823886 0.692812 0.975104 0.067 Uiso 0.895(2) 1 calc R U P B 1
H3SF H 0.822504 0.591479 0.991104 0.067 Uiso 0.895(2) 1 calc R U P B 1
Cl1B Cl 0.7094(4) 0.4595(7) 0.6480(8) 0.0357(19) Uani 0.05 1 d D U P C 3
O14B O 0.7522(12) 0.5095(18) 0.637(3) 0.073(9) Uani 0.05 1 d D U P C 3
O11B O 0.7380(15) 0.3882(17) 0.707(2) 0.055(11) Uani 0.05 1 d D U P C 3
O12B O 0.6647(15) 0.425(2) 0.5608(17) 0.109(15) Uani 0.05 1 d D U P C 3
O13B O 0.6775(14) 0.5105(19) 0.682(2) 0.067(8) Uani 0.05 1 d D U P C 3


_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 Fe1 3.6011(4) 2_656 ?
Fe1 O1 1.9074(12) . ?
Fe1 O3 1.8051(2) . ?
Fe1 N1 2.3115(12) . ?
Fe1 N2 2.2303(12) . ?
Fe1 N3 2.1707(12) . ?
Fe1 N4 2.2281(13) . ?
O1 H1 0.76(3) . ?
O5 C8 1.3741(18) . ?
O5 C12 1.4412(19) . ?
O6 C15 1.442(2) . ?
O6 C28 1.3730(18) . ?
N1 C1 1.4857(18) . ?
N1 C2 1.4920(19) . ?
N1 C4 1.486(2) . ?
N2 C3 1.4851(18) . ?
N2 C5 1.4795(19) . ?
N2 C25 1.4844(18) . ?
N3 C6 1.3467(19) . ?
N3 C10 1.3408(19) . ?
N4 C26 1.339(2) . ?
N4 C30 1.348(2) . ?
C1 C1 1.529(3) 2_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(2) . ?
C6 C7 1.393(2) . ?
C7 C8 1.397(2) . ?
C7 C11 1.506(2) . ?
C8 C9 1.396(2) . ?
C9 C10 1.384(2) . ?
C9 C13 1.501(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.504(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.506(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.506(2) . ?
C26 C27 1.398(2) . ?
C27 C28 1.391(2) . ?
C28 C29 1.397(2) . ?
C29 C30 1.378(2) . ?
C30 H30 0.9500 . ?
Cl1 O11 1.441(6) . ?
Cl1 O12 1.434(4) . ?
Cl1 O13 1.454(4) . ?
Cl1 O14 1.411(4) . ?
O12 Cl1A 1.432(8) . ?
Cl1A O11A 1.432(13) . ?
Cl1A O13A 1.424(10) . ?
Cl1A O14A 1.448(9) . ?
O1SB H1SB 0.8400 . ?
O1SB C2SB 1.368(15) . ?
C1SB H1SA 0.9800 . ?
C1SB H1SC 0.9800 . ?
C1SB H1SD 0.9800 . ?
C1SB C2SB 1.48(3) . ?
C2SB H2SB 1.0000 . ?
C2SB C3SB 1.609(16) . ?
C3SB H3SA 0.9800 . ?
C3SB H3SB 0.9800 . ?
C3SB H3SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C2S 1.440(2) . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S H1SG 0.9800 . ?
C1S C2S 1.502(3) . ?
C2S H2S 1.0000 . ?
C2S C3S 1.509(3) . ?
C3S H3SD 0.9800 . ?
C3S H3SE 0.9800 . ?
C3S H3SF 0.9800 . ?
Cl1B O14B 1.417(14) . ?
Cl1B O11B 1.432(15) . ?
Cl1B O12B 1.466(15) . ?
Cl1B O13B 1.430(14) . ?

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
O1 Fe1 Fe1 103.63(4) . 2_656 ?
O1 Fe1 N1 104.48(5) . . ?
O1 Fe1 N2 160.76(5) . . ?
O1 Fe1 N3 100.92(5) . . ?
O1 Fe1 N4 86.78(5) . . ?
O3 Fe1 Fe1 4.06(4) . 2_656 ?
O3 Fe1 O1 104.15(4) . . ?
O3 Fe1 N1 89.70(5) . . ?
O3 Fe1 N2 94.54(3) . . ?
O3 Fe1 N3 90.29(5) . . ?
O3 Fe1 N4 167.99(4) . . ?
N1 Fe1 Fe1 85.93(3) . 2_656 ?
N2 Fe1 Fe1 95.33(3) . 2_656 ?
N2 Fe1 N1 79.77(5) . . ?
N3 Fe1 Fe1 94.34(3) . 2_656 ?
N3 Fe1 N1 153.80(5) . . ?
N3 Fe1 N2 74.11(5) . . ?
N3 Fe1 N4 92.52(5) . . ?
N4 Fe1 Fe1 166.19(3) . 2_656 ?
N4 Fe1 N1 82.64(4) . . ?
N4 Fe1 N2 75.05(5) . . ?
Fe1 O1 H1 120(2) . . ?
Fe1 O3 Fe1 171.87(9) 2_656 . ?
C8 O5 C12 113.45(12) . . ?
C28 O6 C15 112.75(13) . . ?
C1 N1 Fe1 109.55(8) . . ?
C1 N1 C2 107.99(12) . . ?
C1 N1 C4 108.34(12) . . ?
C2 N1 Fe1 105.72(9) . . ?
C4 N1 Fe1 115.34(9) . . ?
C4 N1 C2 109.67(12) . . ?
C3 N2 Fe1 105.60(9) . . ?
C5 N2 Fe1 105.27(8) . . ?
C5 N2 C3 111.48(11) . . ?
C5 N2 C25 109.70(11) . . ?
C25 N2 Fe1 113.17(8) . . ?
C25 N2 C3 111.42(11) . . ?
C6 N3 Fe1 115.74(9) . . ?
C10 N3 Fe1 124.61(10) . . ?
C10 N3 C6 118.84(12) . . ?
C26 N4 Fe1 118.45(10) . . ?
C26 N4 C30 118.24(13) . . ?
C30 N4 Fe1 123.30(10) . . ?
N1 C1 C1 111.78(15) . 2_656 ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C1 C1 H1A 109.3 2_656 . ?
C1 C1 H1B 109.3 2_656 . ?
H1A C1 H1B 107.9 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.71(12) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N2 C3 C2 109.78(12) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
N2 C5 C6 109.33(11) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N3 C6 C5 114.78(12) . . ?
N3 C6 C7 122.80(13) . . ?
C7 C6 C5 122.37(13) . . ?
C6 C7 C8 116.90(13) . . ?
C6 C7 C11 121.50(14) . . ?
C8 C7 C11 121.60(14) . . ?
O5 C8 C7 120.22(14) . . ?
O5 C8 C9 118.59(14) . . ?
C9 C8 C7 121.12(14) . . ?
C8 C9 C13 121.88(14) . . ?
C10 C9 C8 117.03(14) . . ?
C10 C9 C13 121.08(14) . . ?
N3 C10 C9 123.25(14) . . ?
N3 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
N2 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
N2 C25 C26 113.06(12) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N4 C26 C25 116.13(13) . . ?
N4 C26 C27 123.25(15) . . ?
C27 C26 C25 120.57(14) . . ?
C26 C27 C14 120.88(15) . . ?
C28 C27 C14 122.36(15) . . ?
C28 C27 C26 116.74(15) . . ?
O6 C28 C27 120.14(14) . . ?
O6 C28 C29 118.66(14) . . ?
C27 C28 C29 121.15(14) . . ?
C28 C29 C16 121.76(14) . . ?
C30 C29 C16 121.06(15) . . ?
C30 C29 C28 117.04(14) . . ?
N4 C30 C29 123.52(14) . . ?
N4 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
O11 Cl1 O13 108.4(5) . . ?
O12 Cl1 O11 108.7(6) . . ?
O12 Cl1 O13 106.0(3) . . ?
O14 Cl1 O11 110.5(5) . . ?
O14 Cl1 O12 112.4(3) . . ?
O14 Cl1 O13 110.7(3) . . ?
O12 Cl1A O14A 102.3(6) . . ?
O11A Cl1A O12 113.6(14) . . ?
O11A Cl1A O14A 108.8(13) . . ?
O13A Cl1A O12 114.1(6) . . ?
O13A Cl1A O11A 108.9(14) . . ?
O13A Cl1A O14A 108.9(8) . . ?
C2SB O1SB H1SB 109.5 . . ?
H1SA C1SB H1SC 109.5 . . ?
H1SA C1SB H1SD 109.5 . . ?
H1SC C1SB H1SD 109.5 . . ?
C2SB C1SB H1SA 109.5 . . ?
C2SB C1SB H1SC 109.5 . . ?
C2SB C1SB H1SD 109.5 . . ?
O1SB C2SB C1SB 110.4(15) . . ?
O1SB C2SB H2SB 103.5 . . ?
O1SB C2SB C3SB 140.0(17) . . ?
C1SB C2SB H2SB 103.5 . . ?
C1SB C2SB C3SB 91.2(14) . . ?
C3SB C2SB H2SB 103.5 . . ?
C2SB C3SB H3SA 109.5 . . ?
C2SB C3SB H3SB 109.5 . . ?
C2SB C3SB H3SC 109.5 . . ?
H3SA C3SB H3SB 109.5 . . ?
H3SA C3SB H3SC 109.5 . . ?
H3SB C3SB H3SC 109.5 . . ?
C2S O1S H1S 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
H1SE C1S H1SG 109.5 . . ?
H1SF C1S H1SG 109.5 . . ?
C2S C1S H1SE 109.5 . . ?
C2S C1S H1SF 109.5 . . ?
C2S C1S H1SG 109.5 . . ?
O1S C2S C1S 107.54(17) . . ?
O1S C2S H2S 108.7 . . ?
O1S C2S C3S 110.91(18) . . ?
C1S C2S H2S 108.7 . . ?
C1S C2S C3S 112.1(2) . . ?
C3S C2S H2S 108.7 . . ?
C2S C3S H3SD 109.5 . . ?
C2S C3S H3SE 109.5 . . ?
C2S C3S H3SF 109.5 . . ?
H3SD C3S H3SE 109.5 . . ?
H3SD C3S H3SF 109.5 . . ?
H3SE C3S H3SF 109.5 . . ?
O14B Cl1B O11B 111.0(11) . . ?
O14B Cl1B O12B 109.3(11) . . ?
O14B Cl1B O13B 111.3(11) . . ?
O11B Cl1B O12B 107.8(11) . . ?
O13B Cl1B O11B 110.0(11) . . ?
O13B Cl1B O12B 107.3(11) . . ?

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 N1 C1 C1 -58.78(10) . . . 2_656 ?
Fe1 N1 C2 C3 -36.97(13) . . . . ?
Fe1 N2 C3 C2 -49.81(12) . . . . ?
Fe1 N2 C5 C6 47.02(12) . . . . ?
Fe1 N2 C25 C26 22.84(15) . . . . ?
Fe1 N3 C6 C5 -5.21(15) . . . . ?
Fe1 N3 C6 C7 172.14(11) . . . . ?
Fe1 N3 C10 C9 -170.16(11) . . . . ?
Fe1 N4 C26 C25 5.72(16) . . . . ?
Fe1 N4 C26 C27 -176.90(11) . . . . ?
Fe1 N4 C30 C29 178.58(11) . . . . ?
O5 C8 C9 C10 179.10(13) . . . . ?
O5 C8 C9 C13 -1.0(2) . . . . ?
O6 C28 C29 C16 4.1(2) . . . . ?
O6 C28 C29 C30 179.82(13) . . . . ?
N1 C2 C3 N2 61.17(15) . . . . ?
N2 C5 C6 N3 -29.36(16) . . . . ?
N2 C5 C6 C7 153.28(13) . . . . ?
N2 C25 C26 N4 -18.98(18) . . . . ?
N2 C25 C26 C27 163.56(13) . . . . ?
N3 C6 C7 C8 -0.9(2) . . . . ?
N3 C6 C7 C11 178.58(13) . . . . ?
N4 C26 C27 C14 179.75(14) . . . . ?
N4 C26 C27 C28 -1.3(2) . . . . ?
C1 N1 C2 C3 80.22(14) . . . . ?
C2 N1 C1 C1 -173.46(9) . . . 2_656 ?
C3 N2 C5 C6 161.04(11) . . . . ?
C3 N2 C25 C26 -95.98(14) . . . . ?
C4 N1 C1 C1 67.82(12) . . . 2_656 ?
C4 N1 C2 C3 -161.91(12) . . . . ?
C5 N2 C3 C2 -163.63(11) . . . . ?
C5 N2 C25 C26 140.07(12) . . . . ?
C5 C6 C7 C8 176.22(12) . . . . ?
C5 C6 C7 C11 -4.3(2) . . . . ?
C6 N3 C10 C9 -0.9(2) . . . . ?
C6 C7 C8 O5 -178.11(12) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C8 C9 C13 -178.04(14) . . . . ?
C8 C9 C10 N3 -1.1(2) . . . . ?
C10 N3 C6 C5 -175.42(12) . . . . ?
C10 N3 C6 C7 1.9(2) . . . . ?
C11 C7 C8 O5 2.4(2) . . . . ?
C11 C7 C8 C9 179.37(14) . . . . ?
C12 O5 C8 C7 -83.74(17) . . . . ?
C12 O5 C8 C9 99.20(16) . . . . ?
C13 C9 C10 N3 179.04(14) . . . . ?
C14 C27 C28 O6 0.7(2) . . . . ?
C14 C27 C28 C29 177.84(15) . . . . ?
C15 O6 C28 C27 -92.4(2) . . . . ?
C15 O6 C28 C29 90.38(19) . . . . ?
C16 C29 C30 N4 173.78(14) . . . . ?
C25 N2 C3 C2 73.44(14) . . . . ?
C25 N2 C5 C6 -75.05(14) . . . . ?
C25 C26 C27 C14 -3.0(2) . . . . ?
C25 C26 C27 C28 175.93(13) . . . . ?
C26 N4 C30 C29 -0.3(2) . . . . ?
C26 C27 C28 O6 -178.23(13) . . . . ?
C26 C27 C28 C29 -1.1(2) . . . . ?
C27 C28 C29 C16 -173.11(14) . . . . ?
C27 C28 C29 C30 2.6(2) . . . . ?
C28 C29 C30 N4 -2.0(2) . . . . ?
C30 N4 C26 C25 -175.37(13) . . . . ?
C30 N4 C26 C27 2.0(2) . . . . ?

_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_g2617
_database_code_depnum_ccdc_archive 'CCDC 2289370'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H69 Fe2 N8 O7, 3(Cl O4) , 2(C2H3N)'
_chemical_formula_sum            'C50 H75 Cl3 Fe2 N10 O19'
_chemical_formula_weight         1338.25
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7251(4)
_cell_length_b                   13.1324(5)
_cell_length_c                   20.1201(7)
_cell_angle_alpha                80.277(2)
_cell_angle_beta                 77.367(2)
_cell_angle_gamma                87.802(2)
_cell_volume                     2979.64(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    5.824
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0806 before and 0.0479 after correction. The Ratio 
of minimum to maximum transmission is 0.7050. The λ/2 correction 
factor is Not present.
;

_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47373
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.365
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec Microfocus Source '
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10392
_reflns_number_total             10879
_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 V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10879
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.030
_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)+(0.0744P)²+3.7801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          
;
Electron density that could approximately be assigned to 2 MeCN solvent molecules 
was found in the asymmetric unit during the early stages of structure refinement. 
These molecules, however, suffered from strong disorder and could not be properly refined. 
Thus, they were removed from the coordinate set. The scattering power of
the resulting void was determined using the POLEX mask (a BYPASS implementation) routine, 
which finds approx. 48 electrons per asymmetric unit in the
solvent region. This covers the electron count
of the originally found disordered solvent molecules ( 44 electrons), which
are therefore included in the given sum and moiety formula.
As a consequence derived quantities like mu, rho etc. correspond to the number
of originally found solvent molecules and not to the composition, which can be 
calculated from the atom list.
For refinement the structure factor contribution from the unassigned electron density  
(.fab file) is added to that of the refined structure model.
;

_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. Restrained distances
 Cl3-O31 \\sim Cl3-O31A
 with sigma of 0.02
 Cl3-O34 \\sim Cl3-O34A
 with sigma of 0.02
 Cl1A-O11A \\sim Cl1-O11
 with sigma of 0.02
 Cl1-O14 \\sim Cl1A-O14A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11A) = Uanis(O11)
4. Others
 Sof(O31A)=Sof(O34A)=1-FVAR(1)
 Sof(O31)=Sof(O34)=FVAR(1)
 Sof(Cl1A)=Sof(O14A)=Sof(O11A)=1-FVAR(2)
 Sof(Cl1)=Sof(O11)=Sof(O14)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C)
;
_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 0.33020(3) 0.48952(3) 0.78162(2) 0.02192(11) Uani 1 1 d . . . . .
Fe2 Fe 0.31134(3) 0.73433(3) 0.71475(2) 0.02029(11) Uani 1 1 d . . . . .
O3 O 0.27787(14) 0.62144(13) 0.77926(9) 0.0221(3) Uani 1 1 d . . . . .
O5 O -0.17323(19) 0.36325(19) 0.77514(18) 0.0622(8) Uani 1 1 d . . . . .
O6 O 0.49471(19) 0.02895(14) 0.84011(11) 0.0353(5) Uani 1 1 d . . . . .
O7 O -0.0408(2) 0.7265(2) 0.52524(14) 0.0562(7) Uani 1 1 d . . . . .
O8 O 0.0716(3) 1.0673(2) 0.88450(13) 0.0620(8) Uani 1 1 d . . . . .
O51 O 0.40187(18) 0.49217(15) 0.68377(10) 0.0323(4) Uani 1 1 d . . . . .
O52 O 0.39759(15) 0.65820(14) 0.63717(9) 0.0271(4) Uani 1 1 d . . . . .
N1 N 0.4780(2) 0.51981(18) 0.83147(13) 0.0308(5) Uani 1 1 d . . . . .
N2 N 0.24388(19) 0.43615(17) 0.88772(11) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.16466(18) 0.43169(16) 0.77548(11) 0.0248(4) Uani 1 1 d . . . . .
N4 N 0.38446(19) 0.32886(16) 0.79585(12) 0.0256(4) Uani 1 1 d . . . . .
N41 N 0.48599(19) 0.77715(18) 0.72570(12) 0.0283(5) Uani 1 1 d . . . . .
N42 N 0.34392(19) 0.87984(17) 0.63835(12) 0.0277(5) Uani 1 1 d . . . . .
N43 N 0.17702(18) 0.74282(16) 0.65779(11) 0.0232(4) Uani 1 1 d . . . . .
N44 N 0.23057(19) 0.84457(16) 0.77436(11) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.4989(2) 0.6326(2) 0.82204(15) 0.0315(6) Uani 1 1 d . . . . .
H1A H 0.553819 0.645110 0.850824 0.038 Uiso 1 1 calc R . . . .
H1B H 0.424221 0.667253 0.838774 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4337(3) 0.4805(2) 0.90640(15) 0.0347(6) Uani 1 1 d . . . . .
H2A H 0.472876 0.518004 0.933879 0.042 Uiso 1 1 calc R . . . .
H2B H 0.453379 0.406307 0.916352 0.042 Uiso 1 1 calc R . . . .
C3 C 0.3024(3) 0.4942(2) 0.92792(15) 0.0323(6) Uani 1 1 d . . . . .
H3A H 0.275809 0.468111 0.977890 0.039 Uiso 1 1 calc R . . . .
H3B H 0.282058 0.568368 0.919269 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5918(2) 0.4677(3) 0.80774(18) 0.0392(7) Uani 1 1 d . . . . .
H4A H 0.617073 0.486198 0.757496 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.581953 0.392681 0.820287 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.650821 0.490209 0.829898 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.1195(2) 0.4664(2) 0.89169(14) 0.0302(6) Uani 1 1 d . . . . .
H5A H 0.111170 0.542177 0.889262 0.036 Uiso 1 1 calc R . . . .
H5B H 0.070944 0.432652 0.936008 0.036 Uiso 1 1 calc R . . . .
C6 C 0.0797(2) 0.43350(19) 0.83226(14) 0.0271(5) Uani 1 1 d . . . . .
C7 C -0.0351(2) 0.4075(2) 0.83465(16) 0.0326(6) Uani 1 1 d . . . . .
C8 C -0.0594(2) 0.3798(2) 0.77463(18) 0.0358(7) Uani 1 1 d . . . . .
C9 C 0.0283(2) 0.3757(2) 0.71590(16) 0.0329(6) Uani 1 1 d . . . . .
C10 C 0.1399(2) 0.40255(19) 0.71929(14) 0.0273(5) Uani 1 1 d . . . . .
H10 H 0.201575 0.400247 0.680122 0.033 Uiso 1 1 calc R . . . .
C11 C -0.1303(3) 0.4094(3) 0.8981(2) 0.0451(8) Uani 1 1 d . . . . .
H11A H -0.149529 0.481156 0.903707 0.068 Uiso 1 1 calc GR . . . .
H11B H -0.103576 0.373374 0.938731 0.068 Uiso 1 1 calc GR . . . .
H11C H -0.199943 0.374836 0.893209 0.068 Uiso 1 1 calc GR . . . .
C12 C -0.2100(3) 0.2677(3) 0.7697(3) 0.0577(11) Uani 1 1 d . . . . .
H12A H -0.252726 0.233685 0.814961 0.087 Uiso 1 1 calc GR . . . .
H12B H -0.142122 0.225601 0.753335 0.087 Uiso 1 1 calc GR . . . .
H12C H -0.261582 0.275431 0.736787 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.0077(3) 0.3466(3) 0.65027(19) 0.0445(7) Uani 1 1 d . . . . .
H13A H 0.000096 0.271396 0.655941 0.067 Uiso 1 1 calc GR . . . .
H13B H 0.073890 0.369779 0.612200 0.067 Uiso 1 1 calc GR . . . .
H13C H -0.064154 0.379631 0.639922 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.3236(3) 0.1072(2) 0.94393(15) 0.0352(6) Uani 1 1 d . . . . .
H14A H 0.351106 0.035624 0.945102 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.238115 0.108649 0.951329 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.347620 0.136470 0.980407 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.5895(4) 0.0164(3) 0.8749(2) 0.0566(10) Uani 1 1 d . . . . .
H15A H 0.573762 0.056234 0.912950 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.661818 0.041307 0.842312 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.598051 -0.056824 0.893185 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.5848(3) 0.1422(2) 0.70405(17) 0.0365(6) Uani 1 1 d . . . . .
H16A H 0.543025 0.097482 0.683022 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.644927 0.101976 0.723943 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.621663 0.199058 0.668739 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.1760(3) 0.8399(3) 0.47045(17) 0.0491(8) Uani 1 1 d . . . . .
H17A H 0.158186 0.913942 0.466217 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.135223 0.808496 0.441376 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.260492 0.830185 0.455493 0.074 Uiso 1 1 calc GR . . . .
C18 C -0.1073(4) 0.8194(3) 0.5085(2) 0.0627(11) Uani 1 1 d . . . . .
H18A H -0.154575 0.838652 0.551060 0.094 Uiso 1 1 calc GR . . . .
H18B H -0.158658 0.806369 0.478396 0.094 Uiso 1 1 calc GR . . . .
H18C H -0.053456 0.875794 0.484630 0.094 Uiso 1 1 calc GR . . . .
C19 C -0.1151(3) 0.6282(3) 0.6640(2) 0.0461(8) Uani 1 1 d . . . . .
H19A H -0.117174 0.570862 0.638871 0.069 Uiso 1 1 calc GR . . . .
H19B H -0.179454 0.676054 0.657567 0.069 Uiso 1 1 calc GR . . . .
H19C H -0.123158 0.601234 0.713314 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.1674(5) 1.1294(3) 0.7406(2) 0.0608(11) Uani 1 1 d . . . . .
H20A H 0.102983 1.135332 0.716283 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.241124 1.147004 0.707271 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.153952 1.176843 0.774283 0.091 Uiso 1 1 calc GR . . . .
C21 C -0.0454(5) 1.0833(5) 0.8763(2) 0.091(2) Uani 1 1 d . . . . .
H21A H -0.093516 1.024303 0.902348 0.137 Uiso 1 1 calc GR . . . .
H21B H -0.047159 1.090211 0.827284 0.137 Uiso 1 1 calc GR . . . .
H21C H -0.076219 1.146487 0.893664 0.137 Uiso 1 1 calc GR . . . .
C22 C 0.0946(4) 0.8649(3) 0.95892(16) 0.0506(9) Uani 1 1 d . . . . .
H22A H 0.014176 0.889553 0.972170 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.144874 0.896852 0.982632 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.096752 0.789658 0.972008 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.2541(2) 0.3223(2) 0.90843(14) 0.0302(6) Uani 1 1 d . . . . .
H25A H 0.176738 0.290392 0.914024 0.036 Uiso 1 1 calc R . . . .
H25B H 0.276408 0.308225 0.953828 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3423(2) 0.2719(2) 0.85745(14) 0.0248(5) Uani 1 1 d . . . . .
C27 C 0.3752(2) 0.16946(19) 0.87515(14) 0.0252(5) Uani 1 1 d . . . . .
C28 C 0.4581(2) 0.12867(19) 0.82540(15) 0.0272(5) Uani 1 1 d . . . . .
C29 C 0.4998(2) 0.1854(2) 0.76005(15) 0.0273(5) Uani 1 1 d . . . . .
C30 C 0.4601(2) 0.2861(2) 0.74767(15) 0.0272(5) Uani 1 1 d . . . . .
H30 H 0.487261 0.326455 0.703500 0.033 Uiso 1 1 calc R . . . .
C41 C 0.5490(2) 0.6813(2) 0.74696(15) 0.0319(6) Uani 1 1 d . . . . .
H41A H 0.632635 0.697411 0.741592 0.038 Uiso 1 1 calc R . . . .
H41B H 0.543596 0.630976 0.716278 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5429(2) 0.8253(2) 0.65375(16) 0.0351(6) Uani 1 1 d . . . . .
H42A H 0.554437 0.772342 0.623247 0.042 Uiso 1 1 calc R . . . .
H42B H 0.620555 0.852641 0.653493 0.042 Uiso 1 1 calc R . . . .
C43 C 0.4679(3) 0.9123(2) 0.62664(16) 0.0358(6) Uani 1 1 d . . . . .
H43A H 0.471987 0.972135 0.650075 0.043 Uiso 1 1 calc R . . . .
H43B H 0.498908 0.934330 0.576573 0.043 Uiso 1 1 calc R . . . .
C44 C 0.4924(3) 0.8513(2) 0.77320(17) 0.0356(6) Uani 1 1 d . . . . .
H44A H 0.457416 0.819930 0.820721 0.053 Uiso 1 1 calc GR . . . .
H44B H 0.449740 0.914493 0.760214 0.053 Uiso 1 1 calc GR . . . .
H44C H 0.574381 0.868135 0.769926 0.053 Uiso 1 1 calc GR . . . .
C45 C 0.3164(2) 0.8555(2) 0.57400(14) 0.0304(6) Uani 1 1 d . . . . .
H45A H 0.381207 0.815436 0.550124 0.036 Uiso 1 1 calc R . . . .
H45B H 0.306699 0.920240 0.542486 0.036 Uiso 1 1 calc R . . . .
C46 C 0.2053(2) 0.7936(2) 0.59254(14) 0.0264(5) Uani 1 1 d . . . . .
C47 C 0.1364(3) 0.7893(2) 0.54468(15) 0.0329(6) Uani 1 1 d . . . . .
C48 C 0.0317(3) 0.7349(2) 0.56890(17) 0.0366(6) Uani 1 1 d . . . . .
C49 C -0.0006(2) 0.6843(2) 0.63697(16) 0.0313(6) Uani 1 1 d . . . . .
C50 C 0.0766(2) 0.68903(19) 0.67918(14) 0.0260(5) Uani 1 1 d . . . . .
H50 H 0.058085 0.652840 0.725226 0.031 Uiso 1 1 calc R . . . .
C51 C 0.4069(3) 0.5645(2) 0.63290(15) 0.0321(6) Uani 1 1 d . . . . .
C52 C 0.4177(6) 0.5315(4) 0.5668(2) 0.0793(15) Uani 1 1 d . . . . .
H52A H 0.500205 0.532229 0.543207 0.119 Uiso 1 1 calc GR . . . .
H52B H 0.373469 0.578659 0.538530 0.119 Uiso 1 1 calc GR . . . .
H52C H 0.386638 0.461385 0.573863 0.119 Uiso 1 1 calc GR . . . .
C65 C 0.2597(3) 0.9600(2) 0.66436(15) 0.0317(6) Uani 1 1 d . . . . .
H65A H 0.189745 0.959792 0.644368 0.038 Uiso 1 1 calc R . . . .
H65B H 0.296596 1.028906 0.648648 0.038 Uiso 1 1 calc R . . . .
C66 C 0.2226(2) 0.9416(2) 0.74198(14) 0.0289(5) Uani 1 1 d . . . . .
C67 C 0.1737(3) 1.0206(2) 0.77743(16) 0.0379(7) Uani 1 1 d . . . . .
C68 C 0.1278(3) 0.9932(2) 0.84781(16) 0.0413(7) Uani 1 1 d . . . . .
C69 C 0.1373(3) 0.8936(2) 0.88253(15) 0.0366(7) Uani 1 1 d . . . . .
C70 C 0.1900(2) 0.8214(2) 0.84294(14) 0.0288(5) Uani 1 1 d . . . . .
H70 H 0.197774 0.752467 0.865150 0.035 Uiso 1 1 calc R . . . .
Cl3 Cl 0.42178(7) 0.75113(5) 0.99617(3) 0.03705(17) Uani 1 1 d D . . . .
O31 O 0.4141(7) 0.8587(3) 0.9726(4) 0.085(2) Uani 0.663(14) 1 d D . P A 1
O31A O 0.3754(11) 0.8089(18) 0.9432(7) 0.113(10) Uani 0.337(14) 1 d D . P A 2
O32 O 0.3982(3) 0.7408(3) 1.06880(15) 0.0734(9) Uani 1 1 d . . . . .
O33 O 0.5431(2) 0.7243(2) 0.97084(14) 0.0597(7) Uani 1 1 d . . . . .
O34 O 0.3435(4) 0.6968(6) 0.9720(3) 0.058(2) Uani 0.663(14) 1 d D . P A 1
O34A O 0.3790(9) 0.6463(8) 1.0061(7) 0.063(4) Uani 0.337(14) 1 d D . P A 2
Cl1 Cl 0.39314(11) 0.24502(11) 0.54422(9) 0.0458(3) Uani 0.886(4) 1 d D . P B 1
O11 O 0.3704(2) 0.3088(2) 0.48231(14) 0.0484(7) Uani 0.886(4) 1 d D . P B 1
O12 O 0.3885(3) 0.1403(2) 0.53488(17) 0.0728(9) Uani 1 1 d . . . . .
O13 O 0.5089(3) 0.2672(3) 0.55262(16) 0.0718(8) Uani 1 1 d . . . . .
O14 O 0.3042(3) 0.2659(4) 0.60038(19) 0.0830(12) Uani 0.886(4) 1 d D . P B 1
Cl2 Cl -0.09581(7) 0.96008(7) 0.69168(4) 0.04592(19) Uani 1 1 d . . . . .
O21 O -0.0305(3) 0.9027(3) 0.73718(18) 0.0747(9) Uani 1 1 d . . . . .
O22 O -0.1258(4) 1.0568(4) 0.7084(3) 0.135(2) Uani 1 1 d . . . . .
O23 O -0.0206(3) 0.9694(3) 0.62400(17) 0.0792(9) Uani 1 1 d . . . . .
O24 O -0.1945(3) 0.9035(3) 0.6912(2) 0.0868(11) Uani 1 1 d . . . . .
Cl1A Cl 0.4078(8) 0.2266(6) 0.5706(5) 0.031(2) Uani 0.114(4) 1 d D . P B 2
O14A O 0.367(3) 0.195(2) 0.6399(8) 0.072(10) Uani 0.114(4) 1 d D . P B 2
O11A O 0.3360(18) 0.3102(15) 0.5443(11) 0.0484(7) Uani 0.114(4) 1 d D . P B 2


_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 Fe2 3.2879(5) . ?
Fe1 O3 1.8121(17) . ?
Fe1 O51 1.959(2) . ?
Fe1 N1 2.261(2) . ?
Fe1 N2 2.162(2) . ?
Fe1 N3 2.147(2) . ?
Fe1 N4 2.170(2) . ?
Fe2 O3 1.7913(17) . ?
Fe2 O52 2.0537(18) . ?
Fe2 N41 2.210(2) . ?
Fe2 N42 2.229(2) . ?
Fe2 N43 2.130(2) . ?
Fe2 N44 2.101(2) . ?
O5 C8 1.358(3) . ?
O5 C12 1.372(4) . ?
O6 C15 1.428(4) . ?
O6 C28 1.367(3) . ?
O7 C18 1.453(5) . ?
O7 C48 1.369(4) . ?
O8 C21 1.421(6) . ?
O8 C68 1.381(4) . ?
O51 C51 1.266(4) . ?
O52 C51 1.246(3) . ?
N1 C1 1.484(4) . ?
N1 C2 1.492(4) . ?
N1 C4 1.496(3) . ?
N2 C3 1.482(4) . ?
N2 C5 1.485(3) . ?
N2 C25 1.491(3) . ?
N3 C6 1.344(3) . ?
N3 C10 1.345(4) . ?
N4 C26 1.337(4) . ?
N4 C30 1.346(3) . ?
N41 C41 1.483(4) . ?
N41 C42 1.497(4) . ?
N41 C44 1.489(3) . ?
N42 C43 1.488(3) . ?
N42 C45 1.488(3) . ?
N42 C65 1.495(4) . ?
N43 C46 1.345(3) . ?
N43 C50 1.346(3) . ?
N44 C66 1.340(3) . ?
N44 C70 1.344(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.407(5) . ?
C7 C11 1.504(4) . ?
C8 C9 1.394(5) . ?
C9 C10 1.386(4) . ?
C9 C13 1.505(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.497(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.505(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.508(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.503(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.502(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.496(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.396(4) . ?
C28 C29 1.393(4) . ?
C29 C30 1.385(4) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.504(4) . ?
C46 C47 1.395(4) . ?
C47 C48 1.393(4) . ?
C48 C49 1.395(4) . ?
C49 C50 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.445(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.507(4) . ?
C66 C67 1.392(4) . ?
C67 C68 1.391(5) . ?
C68 C69 1.388(4) . ?
C69 C70 1.381(4) . ?
C70 H70 0.9500 . ?
Cl3 O31 1.419(4) . ?
Cl3 O31A 1.398(8) . ?
Cl3 O32 1.411(3) . ?
Cl3 O33 1.453(3) . ?
Cl3 O34 1.397(4) . ?
Cl3 O34A 1.450(8) . ?
Cl1 O11 1.449(3) . ?
Cl1 O12 1.424(3) . ?
Cl1 O13 1.451(3) . ?
Cl1 O14 1.417(3) . ?
O12 Cl1A 1.490(9) . ?
O13 Cl1A 1.272(9) . ?
Cl2 O21 1.421(3) . ?
Cl2 O22 1.382(4) . ?
Cl2 O23 1.440(3) . ?
Cl2 O24 1.402(3) . ?
Cl1A O14A 1.366(15) . ?
Cl1A O11A 1.457(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 Fe2 24.01(5) . . ?
O3 Fe1 O51 100.18(8) . . ?
O3 Fe1 N1 92.49(8) . . ?
O3 Fe1 N2 95.72(8) . . ?
O3 Fe1 N3 93.29(8) . . ?
O3 Fe1 N4 174.02(8) . . ?
O51 Fe1 Fe2 76.99(6) . . ?
O51 Fe1 N1 105.42(9) . . ?
O51 Fe1 N2 161.93(8) . . ?
O51 Fe1 N3 95.13(9) . . ?
O51 Fe1 N4 85.79(8) . . ?
N1 Fe1 Fe2 92.68(6) . . ?
N2 Fe1 Fe2 119.56(6) . . ?
N2 Fe1 N1 82.27(9) . . ?
N2 Fe1 N4 78.33(8) . . ?
N3 Fe1 Fe2 101.41(6) . . ?
N3 Fe1 N1 157.29(9) . . ?
N3 Fe1 N2 75.32(9) . . ?
N3 Fe1 N4 85.83(8) . . ?
N4 Fe1 Fe2 161.79(6) . . ?
N4 Fe1 N1 86.15(8) . . ?
O3 Fe2 Fe1 24.30(5) . . ?
O3 Fe2 O52 96.10(8) . . ?
O3 Fe2 N41 102.33(8) . . ?
O3 Fe2 N42 176.42(8) . . ?
O3 Fe2 N43 104.94(8) . . ?
O3 Fe2 N44 98.25(8) . . ?
O52 Fe2 Fe1 72.35(5) . . ?
O52 Fe2 N41 86.56(8) . . ?
O52 Fe2 N42 87.25(8) . . ?
O52 Fe2 N43 82.15(8) . . ?
O52 Fe2 N44 165.62(8) . . ?
N41 Fe2 Fe1 95.41(6) . . ?
N41 Fe2 N42 79.10(9) . . ?
N42 Fe2 Fe1 159.23(6) . . ?
N43 Fe2 Fe1 105.95(6) . . ?
N43 Fe2 N41 151.39(9) . . ?
N43 Fe2 N42 74.18(8) . . ?
N44 Fe2 Fe1 122.02(6) . . ?
N44 Fe2 N41 91.34(8) . . ?
N44 Fe2 N42 78.39(8) . . ?
N44 Fe2 N43 93.16(8) . . ?
Fe2 O3 Fe1 131.69(10) . . ?
C8 O5 C12 120.6(2) . . ?
C28 O6 C15 114.7(2) . . ?
C48 O7 C18 114.6(3) . . ?
C68 O8 C21 111.9(3) . . ?
C51 O51 Fe1 129.94(18) . . ?
C51 O52 Fe2 131.75(18) . . ?
C1 N1 Fe1 109.98(15) . . ?
C1 N1 C2 108.9(2) . . ?
C1 N1 C4 108.5(2) . . ?
C2 N1 Fe1 104.34(17) . . ?
C2 N1 C4 108.6(2) . . ?
C4 N1 Fe1 116.31(17) . . ?
C3 N2 Fe1 103.90(17) . . ?
C3 N2 C5 112.6(2) . . ?
C3 N2 C25 111.8(2) . . ?
C5 N2 Fe1 104.92(16) . . ?
C5 N2 C25 110.5(2) . . ?
C25 N2 Fe1 112.74(16) . . ?
C6 N3 Fe1 114.48(18) . . ?
C6 N3 C10 119.9(2) . . ?
C10 N3 Fe1 125.41(18) . . ?
C26 N4 Fe1 116.72(17) . . ?
C26 N4 C30 119.4(2) . . ?
C30 N4 Fe1 123.81(18) . . ?
C41 N41 Fe2 108.45(16) . . ?
C41 N41 C42 109.9(2) . . ?
C41 N41 C44 108.7(2) . . ?
C42 N41 Fe2 102.87(16) . . ?
C44 N41 Fe2 118.08(17) . . ?
C44 N41 C42 108.6(2) . . ?
C43 N42 Fe2 110.27(17) . . ?
C43 N42 C65 112.6(2) . . ?
C45 N42 Fe2 105.62(16) . . ?
C45 N42 C43 111.2(2) . . ?
C45 N42 C65 108.7(2) . . ?
C65 N42 Fe2 108.25(16) . . ?
C46 N43 Fe2 115.49(17) . . ?
C46 N43 C50 119.5(2) . . ?
C50 N43 Fe2 124.23(18) . . ?
C66 N44 Fe2 117.73(18) . . ?
C66 N44 C70 119.8(2) . . ?
C70 N44 Fe2 122.45(17) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C41 113.7(2) . . ?
H1A C1 H1B 107.7 . . ?
C41 C1 H1A 108.8 . . ?
C41 C1 H1B 108.8 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.7(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C3 C2 109.1(2) . . ?
N2 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
N2 C5 C6 108.7(2) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N3 C6 C5 114.5(2) . . ?
N3 C6 C7 121.9(3) . . ?
C7 C6 C5 123.6(3) . . ?
C6 C7 C8 117.2(3) . . ?
C6 C7 C11 122.0(3) . . ?
C8 C7 C11 120.8(3) . . ?
O5 C8 C7 116.9(3) . . ?
O5 C8 C9 121.5(3) . . ?
C9 C8 C7 121.5(3) . . ?
C8 C9 C13 123.9(3) . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 C13 119.5(3) . . ?
N3 C10 C9 123.0(3) . . ?
N3 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 108.8 . . ?
N2 C25 H25B 108.8 . . ?
N2 C25 C26 113.7(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
N4 C26 C25 117.2(2) . . ?
N4 C26 C27 122.9(2) . . ?
C27 C26 C25 119.9(2) . . ?
C26 C27 C14 121.3(2) . . ?
C26 C27 C28 116.5(2) . . ?
C28 C27 C14 122.2(2) . . ?
O6 C28 C27 119.1(2) . . ?
O6 C28 C29 119.3(2) . . ?
C29 C28 C27 121.5(2) . . ?
C28 C29 C16 123.0(2) . . ?
C30 C29 C16 119.9(3) . . ?
C30 C29 C28 117.1(2) . . ?
N4 C30 C29 122.5(3) . . ?
N4 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N41 C41 C1 112.0(2) . . ?
N41 C41 H41A 109.2 . . ?
N41 C41 H41B 109.2 . . ?
C1 C41 H41A 109.2 . . ?
C1 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 C43 110.5(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
N42 C43 C42 111.5(2) . . ?
N42 C43 H43A 109.3 . . ?
N42 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 108.9(2) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 C45 115.9(2) . . ?
N43 C46 C47 122.3(2) . . ?
C47 C46 C45 121.7(2) . . ?
C46 C47 C17 120.8(3) . . ?
C48 C47 C17 122.6(3) . . ?
C48 C47 C46 116.6(3) . . ?
O7 C48 C47 120.4(3) . . ?
O7 C48 C49 117.9(3) . . ?
C47 C48 C49 121.7(3) . . ?
C48 C49 C19 122.0(3) . . ?
C50 C49 C19 121.0(3) . . ?
C50 C49 C48 117.0(3) . . ?
N43 C50 C49 122.7(3) . . ?
N43 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
O51 C51 C52 115.1(3) . . ?
O52 C51 O51 124.8(3) . . ?
O52 C51 C52 120.0(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N42 C65 H65A 109.1 . . ?
N42 C65 H65B 109.1 . . ?
N42 C65 C66 112.3(2) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
N44 C66 C65 116.8(2) . . ?
N44 C66 C67 121.9(3) . . ?
C67 C66 C65 121.1(2) . . ?
C66 C67 C20 121.3(3) . . ?
C68 C67 C20 121.8(3) . . ?
C68 C67 C66 116.9(3) . . ?
O8 C68 C67 119.2(3) . . ?
O8 C68 C69 118.9(3) . . ?
C69 C68 C67 122.0(3) . . ?
C68 C69 C22 122.3(3) . . ?
C70 C69 C22 121.1(3) . . ?
C70 C69 C68 116.5(3) . . ?
N44 C70 C69 122.8(3) . . ?
N44 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
O31 Cl3 O33 105.1(3) . . ?
O31A Cl3 O32 135.7(7) . . ?
O31A Cl3 O33 110.8(5) . . ?
O31A Cl3 O34A 107.3(10) . . ?
O32 Cl3 O31 104.9(3) . . ?
O32 Cl3 O33 109.48(18) . . ?
O32 Cl3 O34A 86.7(6) . . ?
O34 Cl3 O31 110.6(4) . . ?
O34 Cl3 O32 113.2(3) . . ?
O34 Cl3 O33 112.9(2) . . ?
O34A Cl3 O33 94.7(4) . . ?
O11 Cl1 O13 109.61(19) . . ?
O12 Cl1 O11 107.0(2) . . ?
O12 Cl1 O13 109.4(2) . . ?
O14 Cl1 O11 107.4(2) . . ?
O14 Cl1 O12 110.9(2) . . ?
O14 Cl1 O13 112.4(3) . . ?
O21 Cl2 O23 105.4(2) . . ?
O22 Cl2 O21 111.9(3) . . ?
O22 Cl2 O23 110.2(3) . . ?
O22 Cl2 O24 111.7(3) . . ?
O24 Cl2 O21 109.7(2) . . ?
O24 Cl2 O23 107.7(2) . . ?
O13 Cl1A O12 116.1(7) . . ?
O13 Cl1A O14A 116.2(13) . . ?
O13 Cl1A O11A 101.6(11) . . ?
O14A Cl1A O12 107.6(10) . . ?
O14A Cl1A O11A 110.6(19) . . ?
O11A Cl1A O12 103.8(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 0.157 0.270 0.122 97.1 27.1 ?
2 0.000 0.500 0.500 162.2 43.8 ?
3 -0.157 0.730 0.878 97.1 26.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_g2706f
_database_code_depnum_ccdc_archive 'CCDC 2289369'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45.814 H69.628 Fe2 N8 O8, 2(Cl O4), C3 H6 O'
_chemical_formula_sum            'C48.8 H75.6 Cl2 Fe2 N8 O17'
_chemical_formula_weight         1229.18
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   13.2834(7)
_cell_length_b                   15.3781(6)
_cell_length_c                   28.2323(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.469(2)
_cell_angle_gamma                90
_cell_volume                     5631.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.237
_cell_measurement_theta_min      3.208
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    5.645
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.6356.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2586
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0450
1.00 0.00 0.00 0.1080
-1.00 0.00 0.00 0.1090
0.00 1.00 0.00 0.0500
0.00 0.00 1.00 0.0220
0.00 0.00 -1.00 0.0060
-2.00 -2.00 -1.00 0.0740

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57750
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX Duo-2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec Microfocus Source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04969
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           49.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9269
_reflns_number_total             10277
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.021
_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)+(0.0440P)²+3.7192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0870
_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. Restrained distances
 O2-H2
 0.84 with sigma of 0.02
3. Others
 Sof(O23B)=Sof(O24B)=1-FVAR(1)
 Sof(O23)=Sof(O24)=FVAR(1)
 Sof(H51)=1-FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C51(H51), C70(H70)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.11761(2) 0.27867(2) 0.62259(2) 0.01745(8) Uani 1 1 d . . . . .
Fe2 Fe 0.34366(2) 0.32712(2) 0.71041(2) 0.01636(8) Uani 1 1 d . . . . .
O2 O 0.26724(11) 0.36579(10) 0.75462(5) 0.0266(3) Uani 1 1 d D . . . .
H2 H 0.276(2) 0.4118(13) 0.7676(10) 0.051(9) Uiso 1 1 d D . . . .
O3 O 0.24065(10) 0.29631(8) 0.66016(5) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.08454(12) 0.68153(9) 0.57225(5) 0.0290(3) Uani 1 1 d . . . . .
O6 O -0.32118(12) 0.15505(10) 0.50951(5) 0.0320(3) Uani 1 1 d . . . . .
O7 O 0.36696(13) 0.64683(11) 0.57521(7) 0.0455(5) Uani 1 1 d . . . . .
O8 O 0.76532(11) 0.43469(9) 0.84946(5) 0.0263(3) Uani 1 1 d . . . . .
O51 O 0.16529(12) 0.25447(10) 0.56097(5) 0.0320(3) Uani 1 1 d . . . . .
O52 O 0.24048(16) 0.12800(12) 0.58382(7) 0.0512(5) Uani 1 1 d . . . . .
N1 N 0.09237(12) 0.16597(10) 0.67735(6) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.00722(12) 0.33978(10) 0.66159(6) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.09796(12) 0.41656(10) 0.59839(6) 0.0199(3) Uani 1 1 d . . . . .
N4 N -0.03154(13) 0.23328(10) 0.58231(6) 0.0215(3) Uani 1 1 d . . . . .
N41 N 0.37183(12) 0.18536(10) 0.73057(6) 0.0194(3) Uani 1 1 d . . . . .
N42 N 0.46515(12) 0.29479(10) 0.66838(6) 0.0189(3) Uani 1 1 d . . . . .
N43 N 0.37151(12) 0.44438(10) 0.67174(6) 0.0207(3) Uani 1 1 d . . . . .
N44 N 0.49081(12) 0.35571(10) 0.76126(6) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.18219(15) 0.16023(13) 0.71960(7) 0.0224(4) Uani 1 1 d . . . . .
H1A H 0.165565 0.118340 0.743424 0.027 Uiso 1 1 calc R U . . .
H1B H 0.193084 0.217795 0.735584 0.027 Uiso 1 1 calc R U . . .
C2 C 0.00166(15) 0.19419(13) 0.69642(7) 0.0233(4) Uani 1 1 d . . . . .
H2A H -0.000186 0.161851 0.726537 0.028 Uiso 1 1 calc R U . . .
H2B H -0.062515 0.181154 0.672290 0.028 Uiso 1 1 calc R U . . .
C3 C 0.00806(16) 0.29038(13) 0.70681(7) 0.0228(4) Uani 1 1 d . . . . .
H3A H -0.051193 0.308433 0.720587 0.027 Uiso 1 1 calc R U . . .
H3B H 0.072182 0.303330 0.730983 0.027 Uiso 1 1 calc R U . . .
C4 C 0.07052(16) 0.07811(13) 0.65590(8) 0.0268(4) Uani 1 1 d . . . . .
H4A H 0.066161 0.036289 0.681570 0.040 Uiso 1 1 calc R U . . .
H4B H 0.126028 0.060905 0.639935 0.040 Uiso 1 1 calc R U . . .
H4C H 0.004918 0.079102 0.632016 0.040 Uiso 1 1 calc R U . . .
C5 C 0.04397(15) 0.42963(12) 0.67411(7) 0.0209(4) Uani 1 1 d . . . . .
H5A H 0.105929 0.428346 0.700873 0.025 Uiso 1 1 calc R U . . .
H5B H -0.010246 0.463483 0.685012 0.025 Uiso 1 1 calc R U . . .
C6 C 0.06955(14) 0.47167(12) 0.63018(7) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.06527(14) 0.56177(13) 0.62374(7) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.08759(15) 0.59330(13) 0.58094(7) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.11817(15) 0.53802(13) 0.54764(7) 0.0237(4) Uani 1 1 d . . . . .
C10 C 0.12336(15) 0.44999(13) 0.55851(7) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.145986 0.411338 0.536709 0.027 Uiso 1 1 calc R U . . .
C11 C 0.04023(16) 0.62104(13) 0.66214(8) 0.0258(4) Uani 1 1 d . . . . .
H11A H -0.032974 0.615467 0.662744 0.039 Uiso 1 1 calc R U . . .
H11B H 0.055153 0.681348 0.654777 0.039 Uiso 1 1 calc R U . . .
H11C H 0.082250 0.604838 0.693880 0.039 Uiso 1 1 calc R U . . .
C12 C -0.01838(19) 0.71399(15) 0.55360(9) 0.0362(5) Uani 1 1 d . . . . .
H12A H -0.065192 0.690244 0.572820 0.054 Uiso 1 1 calc R U . . .
H12B H -0.041618 0.696151 0.519668 0.054 Uiso 1 1 calc R U . . .
H12C H -0.018176 0.777609 0.555642 0.054 Uiso 1 1 calc R U . . .
C13 C 0.14573(18) 0.57221(15) 0.50203(8) 0.0309(5) Uani 1 1 d . . . . .
H13A H 0.204286 0.612196 0.510633 0.046 Uiso 1 1 calc R U . . .
H13B H 0.086449 0.603110 0.482597 0.046 Uiso 1 1 calc R U . . .
H13C H 0.164388 0.523556 0.483212 0.046 Uiso 1 1 calc R U . . .
C14 C -0.30874(16) 0.29533(16) 0.57675(8) 0.0324(5) Uani 1 1 d . . . . .
H14A H -0.296212 0.358167 0.577407 0.049 Uiso 1 1 calc R U . . .
H14B H -0.322049 0.276751 0.608032 0.049 Uiso 1 1 calc R U . . .
H14C H -0.368671 0.281636 0.550881 0.049 Uiso 1 1 calc R U . . .
C15 C -0.3640(2) 0.0828(2) 0.53038(11) 0.0605(9) Uani 1 1 d . . . . .
H15A H -0.370713 0.097721 0.563302 0.091 Uiso 1 1 calc R U . . .
H15B H -0.318492 0.032261 0.531645 0.091 Uiso 1 1 calc R U . . .
H15C H -0.432103 0.068816 0.510484 0.091 Uiso 1 1 calc R U . . .
C16 C -0.14360(19) 0.05915(15) 0.49231(8) 0.0352(5) Uani 1 1 d . . . . .
H16A H -0.150308 0.006003 0.510537 0.053 Uiso 1 1 calc R U . . .
H16B H -0.080764 0.055957 0.479497 0.053 Uiso 1 1 calc R U . . .
H16C H -0.203629 0.065032 0.465381 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4235(2) 0.47621(17) 0.54637(8) 0.0389(6) Uani 1 1 d . . . . .
H17A H 0.389243 0.422109 0.533431 0.058 Uiso 1 1 calc R U . . .
H17B H 0.498182 0.469846 0.550180 0.058 Uiso 1 1 calc R U . . .
H17C H 0.398923 0.524043 0.523903 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4644(2) 0.68737(18) 0.57503(10) 0.0488(7) Uani 1 1 d . . . . .
H18A H 0.493565 0.711071 0.607304 0.073 Uiso 1 1 calc R U . . .
H18B H 0.454288 0.734513 0.551117 0.073 Uiso 1 1 calc R U . . .
H18C H 0.511832 0.644161 0.566564 0.073 Uiso 1 1 calc R U . . .
C19 C 0.31038(18) 0.68332(14) 0.66434(11) 0.0422(6) Uani 1 1 d . . . . .
H19A H 0.249831 0.701749 0.640013 0.063 Uiso 1 1 calc R U . . .
H19B H 0.366655 0.724857 0.665081 0.063 Uiso 1 1 calc R U . . .
H19C H 0.292897 0.681213 0.696316 0.063 Uiso 1 1 calc R U . . .
C20 C 0.76763(15) 0.38157(14) 0.75124(8) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.752718 0.413036 0.720325 0.040 Uiso 1 1 calc R U . . .
H20B H 0.787602 0.321670 0.745768 0.040 Uiso 1 1 calc R U . . .
H20C H 0.824165 0.410492 0.773777 0.040 Uiso 1 1 calc R U . . .
C21 C 0.83588(17) 0.36854(14) 0.87109(8) 0.0327(5) Uani 1 1 d . . . . .
H21A H 0.807448 0.337250 0.895475 0.049 Uiso 1 1 calc R U . . .
H21B H 0.901741 0.395218 0.886626 0.049 Uiso 1 1 calc R U . . .
H21C H 0.846862 0.327766 0.846013 0.049 Uiso 1 1 calc R U . . .
C22 C 0.58577(17) 0.44053(14) 0.88881(7) 0.0284(5) Uani 1 1 d . . . . .
H22A H 0.615633 0.395534 0.912241 0.043 Uiso 1 1 calc R U . . .
H22B H 0.514939 0.452644 0.891740 0.043 Uiso 1 1 calc R U . . .
H22C H 0.627040 0.493730 0.895378 0.043 Uiso 1 1 calc R U . . .
C25 C -0.09801(15) 0.34221(13) 0.62955(7) 0.0225(4) Uani 1 1 d . . . . .
H25A H -0.108395 0.399309 0.613023 0.027 Uiso 1 1 calc R U . . .
H25B H -0.149865 0.336701 0.649842 0.027 Uiso 1 1 calc R U . . .
C26 C -0.11570(15) 0.27108(12) 0.59178(7) 0.0207(4) Uani 1 1 d . . . . .
C27 C -0.21526(16) 0.24829(13) 0.56740(7) 0.0237(4) Uani 1 1 d . . . . .
C28 C -0.22443(16) 0.17932(13) 0.53462(7) 0.0259(4) Uani 1 1 d . . . . .
C29 C -0.13759(17) 0.13673(13) 0.52542(7) 0.0258(4) Uani 1 1 d . . . . .
C30 C -0.04315(17) 0.16806(13) 0.54959(7) 0.0256(4) Uani 1 1 d . . . . .
H30 H 0.017193 0.142263 0.542817 0.031 Uiso 1 1 calc R U . . .
C41 C 0.28211(15) 0.13185(12) 0.70560(7) 0.0220(4) Uani 1 1 d . . . . .
H41A H 0.295525 0.069931 0.714315 0.026 Uiso 1 1 calc R U . . .
H41B H 0.274235 0.137362 0.670054 0.026 Uiso 1 1 calc R U . . .
C42 C 0.46494(15) 0.15817(12) 0.71273(7) 0.0216(4) Uani 1 1 d . . . . .
H42A H 0.466119 0.094015 0.709998 0.026 Uiso 1 1 calc R U . . .
H42B H 0.527823 0.176447 0.736325 0.026 Uiso 1 1 calc R U . . .
C43 C 0.46464(15) 0.19846(12) 0.66378(7) 0.0218(4) Uani 1 1 d . . . . .
H43A H 0.526216 0.179133 0.652188 0.026 Uiso 1 1 calc R U . . .
H43B H 0.402503 0.179563 0.639889 0.026 Uiso 1 1 calc R U . . .
C44 C 0.38981(16) 0.16852(13) 0.78346(7) 0.0243(4) Uani 1 1 d . . . . .
H44A H 0.328808 0.185956 0.795407 0.037 Uiso 1 1 calc R U . . .
H44B H 0.449633 0.202088 0.800279 0.037 Uiso 1 1 calc R U . . .
H44C H 0.402884 0.106390 0.789640 0.037 Uiso 1 1 calc R U . . .
C45 C 0.42883(16) 0.33783(13) 0.62095(7) 0.0226(4) Uani 1 1 d . . . . .
H45A H 0.368541 0.306251 0.601918 0.027 Uiso 1 1 calc R U . . .
H45B H 0.484159 0.337120 0.602414 0.027 Uiso 1 1 calc R U . . .
C46 C 0.39927(15) 0.43039(13) 0.62917(7) 0.0221(4) Uani 1 1 d . . . . .
C47 C 0.39885(16) 0.49564(14) 0.59499(8) 0.0283(5) Uani 1 1 d . . . . .
C48 C 0.37197(16) 0.57896(14) 0.60760(9) 0.0314(5) Uani 1 1 d . . . . .
C49 C 0.34366(16) 0.59484(13) 0.65151(9) 0.0303(5) Uani 1 1 d . . . . .
C50 C 0.34394(15) 0.52477(13) 0.68209(8) 0.0251(4) Uani 1 1 d . . . . .
H50 H 0.323557 0.534005 0.711944 0.030 Uiso 1 1 calc R U . . .
C51 C 0.22293(17) 0.19040(14) 0.55635(8) 0.0295(5) Uani 1 1 d . . . . .
H51 H 0.255008 0.191006 0.529364 0.035 Uiso 0.186(9) 1 calc R U P A 2
C52 C 0.2750(2) 0.1943(2) 0.51408(11) 0.0443(11) Uani 0.814(9) 1 d . . P A 1
H52A H 0.232244 0.164501 0.486166 0.066 Uiso 0.814(9) 1 calc R U P A 1
H52B H 0.342441 0.165815 0.522850 0.066 Uiso 0.814(9) 1 calc R U P A 1
H52C H 0.284210 0.255202 0.505670 0.066 Uiso 0.814(9) 1 calc R U P A 1
C65 C 0.56878(15) 0.32852(12) 0.69208(7) 0.0205(4) Uani 1 1 d . . . . .
H65A H 0.584977 0.379281 0.673486 0.025 Uiso 1 1 calc R U . . .
H65B H 0.620818 0.283021 0.690751 0.025 Uiso 1 1 calc R U . . .
C66 C 0.57761(14) 0.35535(12) 0.74431(7) 0.0184(4) Uani 1 1 d . . . . .
C67 C 0.67296(15) 0.38081(12) 0.77251(7) 0.0208(4) Uani 1 1 d . . . . .
C68 C 0.67522(15) 0.40616(12) 0.82018(7) 0.0212(4) Uani 1 1 d . . . . .
C69 C 0.58530(15) 0.40929(12) 0.83820(7) 0.0214(4) Uani 1 1 d . . . . .
C70 C 0.49538(15) 0.38286(12) 0.80714(7) 0.0200(4) Uani 1 1 d . . . . .
H70 H 0.433339 0.383849 0.818710 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl -0.26292(4) 0.55751(3) 0.62548(2) 0.03219(12) Uani 1 1 d . . . . .
O11 O -0.2184(2) 0.52814(15) 0.58715(8) 0.0786(8) Uani 1 1 d . . . . .
O12 O -0.19376(14) 0.53536(14) 0.67078(7) 0.0517(5) Uani 1 1 d . . . . .
O13 O -0.27512(17) 0.64952(11) 0.62279(8) 0.0549(5) Uani 1 1 d . . . . .
O14 O -0.35888(16) 0.51686(14) 0.62589(9) 0.0668(6) Uani 1 1 d . . . . .
Cl2 Cl 0.24963(4) 0.58879(3) 0.80897(2) 0.02890(12) Uani 1 1 d . . . . .
O21 O 0.34466(13) 0.54295(12) 0.81175(8) 0.0501(5) Uani 1 1 d . . . . .
O22 O 0.16955(17) 0.54016(13) 0.78243(11) 0.0840(9) Uani 1 1 d . . . . .
O23 O 0.2506(3) 0.6752(2) 0.7996(3) 0.054(2) Uani 0.534(11) 1 d . . P B 1
O24 O 0.2131(4) 0.5778(4) 0.85628(12) 0.0479(18) Uani 0.534(11) 1 d . . P B 1
O23B O 0.2471(4) 0.6574(4) 0.7692(3) 0.0572(18) Uani 0.466(11) 1 d . . P B 2
O24B O 0.2602(5) 0.6354(6) 0.85035(19) 0.070(3) Uani 0.466(11) 1 d . . P B 2
O1S O 0.12019(17) 0.09267(13) 0.41260(7) 0.0554(5) Uani 1 1 d . . . . .
C1S C 0.2796(2) 0.12664(19) 0.39083(10) 0.0487(7) Uani 1 1 d . . . . .
H1SA H 0.310169 0.111457 0.424581 0.073 Uiso 1 1 calc R U . . .
H1SB H 0.299868 0.185920 0.384220 0.073 Uiso 1 1 calc R U . . .
H1SC H 0.303926 0.085910 0.369072 0.073 Uiso 1 1 calc R U . . .
C2S C 0.1640(2) 0.12148(16) 0.38258(9) 0.0408(6) Uani 1 1 d . . . . .
C3S C 0.1071(2) 0.1548(2) 0.33517(10) 0.0529(7) Uani 1 1 d . . . . .
H3SA H 0.125833 0.120803 0.309016 0.079 Uiso 1 1 calc R U . . .
H3SB H 0.124844 0.215999 0.331810 0.079 Uiso 1 1 calc R U . . .
H3SC H 0.032758 0.149653 0.333293 0.079 Uiso 1 1 calc R U . . .


_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 Fe2 3.5362(4) . ?
Fe1 O3 1.7667(13) . ?
Fe1 O51 2.0105(15) . ?
Fe1 N1 2.3939(16) . ?
Fe1 N2 2.2232(16) . ?
Fe1 N3 2.2257(16) . ?
Fe1 N4 2.1755(17) . ?
Fe2 O2 1.8679(15) . ?
Fe2 O3 1.8088(13) . ?
Fe2 N41 2.2637(16) . ?
Fe2 N42 2.2554(16) . ?
Fe2 N43 2.1806(16) . ?
Fe2 N44 2.2051(16) . ?
O2 H2 0.794(17) . ?
O5 C8 1.378(2) . ?
O5 C12 1.444(3) . ?
O6 C15 1.432(3) . ?
O6 C28 1.378(2) . ?
O7 C18 1.438(3) . ?
O7 C48 1.380(3) . ?
O8 C21 1.428(2) . ?
O8 C68 1.372(2) . ?
O51 C51 1.272(3) . ?
O52 C51 1.224(3) . ?
N1 C1 1.496(2) . ?
N1 C2 1.487(3) . ?
N1 C4 1.483(2) . ?
N2 C3 1.483(2) . ?
N2 C5 1.483(2) . ?
N2 C25 1.492(2) . ?
N3 C6 1.346(2) . ?
N3 C10 1.345(3) . ?
N4 C26 1.337(3) . ?
N4 C30 1.350(3) . ?
N41 C41 1.494(2) . ?
N41 C42 1.492(3) . ?
N41 C44 1.483(2) . ?
N42 C43 1.487(2) . ?
N42 C45 1.478(2) . ?
N42 C65 1.488(2) . ?
N43 C46 1.348(3) . ?
N43 C50 1.339(3) . ?
N44 C66 1.340(3) . ?
N44 C70 1.350(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.501(3) . ?
C6 C7 1.397(3) . ?
C7 C8 1.392(3) . ?
C7 C11 1.508(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.387(3) . ?
C9 C13 1.507(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.509(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.507(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.508(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.499(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.506(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.506(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.399(3) . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.514(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(3) . ?
C46 C47 1.391(3) . ?
C47 C48 1.397(3) . ?
C48 C49 1.393(4) . ?
C49 C50 1.380(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.504(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.511(3) . ?
C66 C67 1.399(3) . ?
C67 C68 1.395(3) . ?
C68 C69 1.397(3) . ?
C69 C70 1.381(3) . ?
C70 H70 0.9500 . ?
Cl1 O11 1.415(2) . ?
Cl1 O12 1.4451(19) . ?
Cl1 O13 1.4243(18) . ?
Cl1 O14 1.422(2) . ?
Cl2 O21 1.4331(17) . ?
Cl2 O22 1.381(2) . ?
Cl2 O23 1.356(4) . ?
Cl2 O24 1.526(4) . ?
Cl2 O23B 1.535(5) . ?
Cl2 O24B 1.352(4) . ?
O1S C2S 1.211(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.504(4) . ?
C2S C3S 1.480(4) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 Fe2 8.61(4) . . ?
O3 Fe1 O51 97.15(6) . . ?
O3 Fe1 N1 87.92(6) . . ?
O3 Fe1 N2 105.15(6) . . ?
O3 Fe1 N3 94.02(6) . . ?
O3 Fe1 N4 169.46(6) . . ?
O51 Fe1 Fe2 105.50(5) . . ?
O51 Fe1 N1 122.62(6) . . ?
O51 Fe1 N2 150.64(6) . . ?
O51 Fe1 N3 87.06(6) . . ?
O51 Fe1 N4 84.82(6) . . ?
N1 Fe1 Fe2 85.17(4) . . ?
N2 Fe1 Fe2 96.58(4) . . ?
N2 Fe1 N1 77.69(6) . . ?
N2 Fe1 N3 72.73(6) . . ?
N3 Fe1 Fe2 92.29(4) . . ?
N3 Fe1 N1 149.83(6) . . ?
N4 Fe1 Fe2 166.84(5) . . ?
N4 Fe1 N1 82.33(6) . . ?
N4 Fe1 N2 76.76(6) . . ?
N4 Fe1 N3 96.43(6) . . ?
O2 Fe2 Fe1 91.94(5) . . ?
O2 Fe2 N41 102.87(6) . . ?
O2 Fe2 N42 167.31(6) . . ?
O2 Fe2 N43 104.29(7) . . ?
O2 Fe2 N44 91.99(6) . . ?
O3 Fe2 Fe1 8.41(4) . . ?
O3 Fe2 O2 100.33(6) . . ?
O3 Fe2 N41 90.05(6) . . ?
O3 Fe2 N42 92.04(6) . . ?
O3 Fe2 N43 90.30(6) . . ?
O3 Fe2 N44 167.67(6) . . ?
N41 Fe2 Fe1 92.44(4) . . ?
N42 Fe2 Fe1 100.39(4) . . ?
N42 Fe2 N41 79.73(6) . . ?
N43 Fe2 Fe1 91.91(4) . . ?
N43 Fe2 N41 152.32(6) . . ?
N43 Fe2 N42 72.59(6) . . ?
N43 Fe2 N44 86.49(6) . . ?
N44 Fe2 Fe1 176.01(4) . . ?
N44 Fe2 N41 87.31(6) . . ?
N44 Fe2 N42 75.64(6) . . ?
Fe2 O2 H2 123(2) . . ?
Fe1 O3 Fe2 162.99(8) . . ?
C8 O5 C12 113.24(16) . . ?
C28 O6 C15 114.05(17) . . ?
C48 O7 C18 114.56(17) . . ?
C68 O8 C21 115.89(15) . . ?
C51 O51 Fe1 122.77(14) . . ?
C1 N1 Fe1 111.03(11) . . ?
C2 N1 Fe1 105.06(11) . . ?
C2 N1 C1 107.32(15) . . ?
C4 N1 Fe1 115.98(12) . . ?
C4 N1 C1 108.89(15) . . ?
C4 N1 C2 108.14(15) . . ?
C3 N2 Fe1 109.06(11) . . ?
C3 N2 C25 111.49(15) . . ?
C5 N2 Fe1 107.07(11) . . ?
C5 N2 C3 109.35(15) . . ?
C5 N2 C25 109.77(14) . . ?
C25 N2 Fe1 110.00(11) . . ?
C6 N3 Fe1 115.23(13) . . ?
C10 N3 Fe1 125.94(13) . . ?
C10 N3 C6 118.32(17) . . ?
C26 N4 Fe1 117.53(13) . . ?
C26 N4 C30 118.88(17) . . ?
C30 N4 Fe1 123.56(14) . . ?
C41 N41 Fe2 109.88(11) . . ?
C42 N41 Fe2 106.80(11) . . ?
C42 N41 C41 108.74(15) . . ?
C44 N41 Fe2 113.78(12) . . ?
C44 N41 C41 108.51(15) . . ?
C44 N41 C42 109.01(15) . . ?
C43 N42 Fe2 105.98(11) . . ?
C43 N42 C65 111.90(15) . . ?
C45 N42 Fe2 104.32(11) . . ?
C45 N42 C43 111.87(15) . . ?
C45 N42 C65 109.92(15) . . ?
C65 N42 Fe2 112.59(11) . . ?
C46 N43 Fe2 115.02(13) . . ?
C50 N43 Fe2 124.75(14) . . ?
C50 N43 C46 118.82(17) . . ?
C66 N44 Fe2 118.48(12) . . ?
C66 N44 C70 118.67(16) . . ?
C70 N44 Fe2 122.43(13) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C41 113.47(16) . . ?
H1A C1 H1B 107.7 . . ?
C41 C1 H1A 108.9 . . ?
C41 C1 H1B 108.9 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.94(16) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N2 C3 C2 110.22(16) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
N2 C5 C6 109.02(15) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N3 C6 C5 115.20(16) . . ?
N3 C6 C7 123.16(18) . . ?
C7 C6 C5 121.64(17) . . ?
C6 C7 C11 121.00(18) . . ?
C8 C7 C6 116.63(18) . . ?
C8 C7 C11 122.35(18) . . ?
O5 C8 C7 119.61(18) . . ?
O5 C8 C9 118.87(18) . . ?
C9 C8 C7 121.44(18) . . ?
C8 C9 C13 121.62(19) . . ?
C10 C9 C8 117.04(18) . . ?
C10 C9 C13 121.34(19) . . ?
N3 C10 C9 123.30(18) . . ?
N3 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
N2 C25 C26 113.11(16) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N4 C26 C25 116.53(17) . . ?
N4 C26 C27 122.38(18) . . ?
C27 C26 C25 121.06(18) . . ?
C26 C27 C14 121.37(18) . . ?
C28 C27 C14 121.55(19) . . ?
C28 C27 C26 117.07(19) . . ?
O6 C28 C27 119.01(19) . . ?
O6 C28 C29 119.50(19) . . ?
C27 C28 C29 121.44(19) . . ?
C28 C29 C16 123.40(19) . . ?
C30 C29 C16 120.3(2) . . ?
C30 C29 C28 116.30(19) . . ?
N4 C30 C29 123.7(2) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N41 C41 C1 111.70(16) . . ?
N41 C41 H41A 109.3 . . ?
N41 C41 H41B 109.3 . . ?
C1 C41 H41A 109.3 . . ?
C1 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 C43 110.76(15) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
N42 C43 C42 109.20(15) . . ?
N42 C43 H43A 109.8 . . ?
N42 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.8 . . ?
N42 C45 H45B 109.8 . . ?
N42 C45 C46 109.15(15) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
N43 C46 C45 114.73(17) . . ?
N43 C46 C47 122.84(19) . . ?
C47 C46 C45 122.42(19) . . ?
C46 C47 C17 121.3(2) . . ?
C46 C47 C48 116.6(2) . . ?
C48 C47 C17 122.1(2) . . ?
O7 C48 C47 120.2(2) . . ?
O7 C48 C49 118.3(2) . . ?
C49 C48 C47 121.38(19) . . ?
C48 C49 C19 121.6(2) . . ?
C50 C49 C19 121.2(2) . . ?
C50 C49 C48 117.1(2) . . ?
N43 C50 C49 123.2(2) . . ?
N43 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
O51 C51 H51 117.3 . . ?
O51 C51 C52 116.1(2) . . ?
O52 C51 O51 125.4(2) . . ?
O52 C51 H51 117.3 . . ?
O52 C51 C52 118.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N42 C65 H65A 108.8 . . ?
N42 C65 H65B 108.8 . . ?
N42 C65 C66 113.79(16) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
N44 C66 C65 117.24(16) . . ?
N44 C66 C67 122.61(18) . . ?
C67 C66 C65 120.12(17) . . ?
C66 C67 C20 120.45(18) . . ?
C68 C67 C20 122.45(18) . . ?
C68 C67 C66 117.10(18) . . ?
O8 C68 C67 120.34(18) . . ?
O8 C68 C69 118.23(18) . . ?
C67 C68 C69 121.27(18) . . ?
C68 C69 C22 121.86(18) . . ?
C70 C69 C22 121.46(19) . . ?
C70 C69 C68 116.68(18) . . ?
N44 C70 C69 123.63(18) . . ?
N44 C70 H70 118.2 . . ?
C69 C70 H70 118.2 . . ?
O11 Cl1 O12 108.11(14) . . ?
O11 Cl1 O13 109.75(13) . . ?
O11 Cl1 O14 112.91(17) . . ?
O13 Cl1 O12 108.95(13) . . ?
O14 Cl1 O12 106.79(13) . . ?
O14 Cl1 O13 110.20(13) . . ?
O21 Cl2 O24 109.88(16) . . ?
O21 Cl2 O23B 105.0(3) . . ?
O22 Cl2 O21 109.24(13) . . ?
O22 Cl2 O24 93.5(3) . . ?
O22 Cl2 O23B 94.7(3) . . ?
O23 Cl2 O21 116.6(2) . . ?
O23 Cl2 O22 117.6(3) . . ?
O23 Cl2 O24 107.3(3) . . ?
O24B Cl2 O21 106.7(2) . . ?
O24B Cl2 O22 132.8(4) . . ?
O24B Cl2 O23B 104.5(4) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 122.7(3) . . ?
O1S C2S C3S 122.0(3) . . ?
C3S C2S C1S 115.3(2) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O51 C51 O52 14.4(3) . . . . ?
Fe1 O51 C51 C52 -163.94(17) . . . . ?
Fe1 N1 C1 C41 -65.59(17) . . . . ?
Fe1 N1 C2 C3 -41.15(17) . . . . ?
Fe1 N2 C3 C2 -46.66(17) . . . . ?
Fe1 N2 C5 C6 47.20(16) . . . . ?
Fe1 N2 C25 C26 26.82(19) . . . . ?
Fe1 N3 C6 C5 -6.7(2) . . . . ?
Fe1 N3 C6 C7 172.29(14) . . . . ?
Fe1 N3 C10 C9 -173.84(14) . . . . ?
Fe1 N4 C26 C25 0.3(2) . . . . ?
Fe1 N4 C26 C27 178.69(14) . . . . ?
Fe1 N4 C30 C29 177.27(15) . . . . ?
Fe2 N41 C41 C1 -59.66(17) . . . . ?
Fe2 N41 C42 C43 -39.19(17) . . . . ?
Fe2 N42 C43 C42 -46.97(16) . . . . ?
Fe2 N42 C45 C46 48.21(17) . . . . ?
Fe2 N42 C65 C66 15.30(19) . . . . ?
Fe2 N43 C46 C45 -12.8(2) . . . . ?
Fe2 N43 C46 C47 165.96(15) . . . . ?
Fe2 N43 C50 C49 -166.61(15) . . . . ?
Fe2 N44 C66 C65 -4.5(2) . . . . ?
Fe2 N44 C66 C67 173.66(14) . . . . ?
Fe2 N44 C70 C69 -173.46(14) . . . . ?
O2 Fe2 O3 Fe1 3.5(3) . . . . ?
O5 C8 C9 C10 178.00(17) . . . . ?
O5 C8 C9 C13 -1.3(3) . . . . ?
O6 C28 C29 C16 -5.7(3) . . . . ?
O6 C28 C29 C30 176.02(18) . . . . ?
O7 C48 C49 C19 -1.2(3) . . . . ?
O7 C48 C49 C50 176.52(18) . . . . ?
O8 C68 C69 C22 -1.7(3) . . . . ?
O8 C68 C69 C70 177.84(16) . . . . ?
O51 Fe1 O3 Fe2 166.3(3) . . . . ?
N1 Fe1 O3 Fe2 -71.1(3) . . . . ?
N1 C1 C41 N41 136.08(16) . . . . ?
N1 C2 C3 N2 61.3(2) . . . . ?
N2 Fe1 O3 Fe2 5.5(3) . . . . ?
N2 C5 C6 N3 -27.4(2) . . . . ?
N2 C5 C6 C7 153.50(17) . . . . ?
N2 C25 C26 N4 -18.8(2) . . . . ?
N2 C25 C26 C27 162.83(17) . . . . ?
N3 Fe1 O3 Fe2 78.7(3) . . . . ?
N3 C6 C7 C8 2.9(3) . . . . ?
N3 C6 C7 C11 -175.62(18) . . . . ?
N4 Fe1 O3 Fe2 -93.6(4) . . . . ?
N4 C26 C27 C14 -176.53(19) . . . . ?
N4 C26 C27 C28 4.4(3) . . . . ?
N41 Fe2 O3 Fe1 106.6(3) . . . . ?
N41 C42 C43 N42 60.4(2) . . . . ?
N42 Fe2 O3 Fe1 -173.7(3) . . . . ?
N42 C45 C46 N43 -25.5(2) . . . . ?
N42 C45 C46 C47 155.74(18) . . . . ?
N42 C65 C66 N44 -7.6(2) . . . . ?
N42 C65 C66 C67 174.18(16) . . . . ?
N43 Fe2 O3 Fe1 -101.1(3) . . . . ?
N43 C46 C47 C17 -175.79(19) . . . . ?
N43 C46 C47 C48 2.6(3) . . . . ?
N44 Fe2 O3 Fe1 -175.8(2) . . . . ?
N44 C66 C67 C20 -178.28(17) . . . . ?
N44 C66 C67 C68 0.8(3) . . . . ?
C1 N1 C2 C3 77.09(19) . . . . ?
C2 N1 C1 C41 -179.89(15) . . . . ?
C3 N2 C5 C6 165.23(15) . . . . ?
C3 N2 C25 C26 -94.29(19) . . . . ?
C4 N1 C1 C41 63.3(2) . . . . ?
C4 N1 C2 C3 -165.59(16) . . . . ?
C5 N2 C3 C2 -163.44(16) . . . . ?
C5 N2 C25 C26 144.39(16) . . . . ?
C5 C6 C7 C8 -178.13(17) . . . . ?
C5 C6 C7 C11 3.4(3) . . . . ?
C6 N3 C10 C9 -2.4(3) . . . . ?
C6 C7 C8 O5 179.85(17) . . . . ?
C6 C7 C8 C9 -3.5(3) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C7 C8 C9 C13 -177.99(18) . . . . ?
C8 C9 C10 N3 1.8(3) . . . . ?
C10 N3 C6 C5 -179.08(16) . . . . ?
C10 N3 C6 C7 0.0(3) . . . . ?
C11 C7 C8 O5 -1.7(3) . . . . ?
C11 C7 C8 C9 175.02(18) . . . . ?
C12 O5 C8 C7 -81.3(2) . . . . ?
C12 O5 C8 C9 101.9(2) . . . . ?
C13 C9 C10 N3 -178.93(18) . . . . ?
C14 C27 C28 O6 1.4(3) . . . . ?
C14 C27 C28 C29 178.93(19) . . . . ?
C15 O6 C28 C27 -97.6(3) . . . . ?
C15 O6 C28 C29 84.9(3) . . . . ?
C16 C29 C30 N4 -175.28(19) . . . . ?
C17 C47 C48 O7 0.1(3) . . . . ?
C17 C47 C48 C49 176.2(2) . . . . ?
C18 O7 C48 C47 -83.3(3) . . . . ?
C18 O7 C48 C49 100.5(3) . . . . ?
C19 C49 C50 N43 178.93(19) . . . . ?
C20 C67 C68 O8 1.2(3) . . . . ?
C20 C67 C68 C69 176.52(18) . . . . ?
C21 O8 C68 C67 -80.2(2) . . . . ?
C21 O8 C68 C69 104.3(2) . . . . ?
C22 C69 C70 N44 178.90(18) . . . . ?
C25 N2 C3 C2 75.00(19) . . . . ?
C25 N2 C5 C6 -72.18(19) . . . . ?
C25 C26 C27 C14 1.7(3) . . . . ?
C25 C26 C27 C28 -177.30(18) . . . . ?
C26 N4 C30 C29 -0.9(3) . . . . ?
C26 C27 C28 O6 -179.54(17) . . . . ?
C26 C27 C28 C29 -2.0(3) . . . . ?
C27 C28 C29 C16 176.8(2) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C28 C29 C30 N4 3.1(3) . . . . ?
C30 N4 C26 C25 178.60(17) . . . . ?
C30 N4 C26 C27 -3.1(3) . . . . ?
C41 N41 C42 C43 79.34(18) . . . . ?
C42 N41 C41 C1 -176.23(15) . . . . ?
C43 N42 C45 C46 162.32(16) . . . . ?
C43 N42 C65 C66 -103.95(18) . . . . ?
C44 N41 C41 C1 65.32(19) . . . . ?
C44 N41 C42 C43 -162.53(16) . . . . ?
C45 N42 C43 C42 -160.06(16) . . . . ?
C45 N42 C65 C66 131.12(16) . . . . ?
C45 C46 C47 C17 2.9(3) . . . . ?
C45 C46 C47 C48 -178.71(18) . . . . ?
C46 N43 C50 C49 -0.9(3) . . . . ?
C46 C47 C48 O7 -178.23(18) . . . . ?
C46 C47 C48 C49 -2.1(3) . . . . ?
C47 C48 C49 C19 -177.34(19) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C48 C49 C50 N43 1.2(3) . . . . ?
C50 N43 C46 C45 -179.94(17) . . . . ?
C50 N43 C46 C47 -1.2(3) . . . . ?
C65 N42 C43 C42 76.10(19) . . . . ?
C65 N42 C45 C46 -72.73(19) . . . . ?
C65 C66 C67 C20 -0.1(3) . . . . ?
C65 C66 C67 C68 178.94(16) . . . . ?
C66 N44 C70 C69 -1.0(3) . . . . ?
C66 C67 C68 O8 -177.83(16) . . . . ?
C66 C67 C68 C69 -2.6(3) . . . . ?
C67 C68 C69 C22 -177.08(18) . . . . ?
C67 C68 C69 C70 2.5(3) . . . . ?
C68 C69 C70 N44 -0.6(3) . . . . ?
C70 N44 C66 C65 -177.25(16) . . . . ?
C70 N44 C66 C67 0.9(3) . . . . ?

_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_g2796
_database_code_depnum_ccdc_archive 'CCDC 2289371'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H72 Fe2 N8 O9, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C50 H75 Cl2 Fe2 N9 O17'
_chemical_formula_weight         1256.79
_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                   19.5346(8)
_cell_length_b                   13.2801(6)
_cell_length_c                   22.9179(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.358(2)
_cell_angle_gamma                90
_cell_volume                     5784.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.055
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0544 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.9351.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 0.00 0.0840
-1.00 0.00 1.00 0.1310
-1.00 0.00 0.00 0.1260
0.00 -1.00 0.00 0.0930
0.00 1.00 0.00 0.0830
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0150
1.00 0.00 -1.00 0.1250
1.00 0.00 0.00 0.1380

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            171985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.071
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12831
_reflns_number_total             16942
_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       'APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         16942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+3.1743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1001
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54B) = Uanis(C54)
3. Others
 Sof(O54B)=Sof(C53B)=Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(N1SB)=
 Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=Sof(C2SB)=1-FVAR(1)
 Sof(O54)=Sof(C53)=Sof(C54)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(N1S)=Sof(H1SA)=
 Sof(H1SB)=Sof(H1SC)=Sof(C2S)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C54(H54D,H54E,H54F), C54B(H54A,H54B,H54C), C1S(H1SA,H1SB,H1SC),
 C1S(H1SD,H1SE,H1SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74244(2) 0.63889(2) 0.51428(2) 0.01682(6) Uani 1 1 d . . . . .
Fe2 Fe 0.81153(2) 0.81731(2) 0.62992(2) 0.01675(5) Uani 1 1 d . . . . .
O3 O 0.77477(6) 0.73081(9) 0.57047(5) 0.0195(2) Uani 1 1 d . . . . .
O5 O 0.51021(7) 0.53490(10) 0.65636(6) 0.0284(3) Uani 1 1 d . . . . .
O6 O 0.68435(8) 0.28868(10) 0.32414(7) 0.0366(3) Uani 1 1 d . . . . .
O7 O 0.50236(7) 0.82963(10) 0.66444(7) 0.0319(3) Uani 1 1 d . . . . .
O8 O 0.90863(7) 1.18218(11) 0.81024(6) 0.0329(3) Uani 1 1 d . . . . .
O51 O 0.67269(7) 0.72136(9) 0.45706(6) 0.0271(3) Uani 1 1 d . . . . .
O52 O 0.74620(8) 0.80290(12) 0.41362(8) 0.0433(4) Uani 1 1 d . . . . .
O53 O 0.87056(7) 0.72484(10) 0.68485(6) 0.0299(3) Uani 1 1 d . . . . .
O54 O 0.83655(12) 0.7044(2) 0.77210(11) 0.0439(7) Uani 0.652(3) 1 d . . P A 1
O54B O 0.8238(2) 0.6308(4) 0.7408(2) 0.0382(12) Uani 0.348(3) 1 d . . P A 2
N1 N 0.85945(7) 0.62143(10) 0.50406(7) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.77414(7) 0.49890(10) 0.56577(6) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.65445(7) 0.59412(10) 0.55407(6) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.72201(7) 0.52174(10) 0.44622(7) 0.0202(3) Uani 1 1 d . . . . .
N41 N 0.89492(7) 0.86566(10) 0.58208(6) 0.0193(3) Uani 1 1 d . . . . .
N42 N 0.76086(7) 0.95381(10) 0.58358(6) 0.0171(3) Uani 1 1 d . . . . .
N43 N 0.70919(7) 0.82752(10) 0.65150(6) 0.0178(3) Uani 1 1 d . . . . .
N44 N 0.84825(7) 0.94163(11) 0.69501(6) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.90806(8) 0.69034(12) 0.54536(8) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.957179 0.673986 0.544223 0.025 Uiso 1 1 calc R U . . .
H1B H 0.902922 0.679273 0.586857 0.025 Uiso 1 1 calc R U . . .
C2 C 0.87892(9) 0.51686(12) 0.52410(8) 0.0217(3) Uani 1 1 d . . . . .
H2A H 0.930741 0.509556 0.533253 0.026 Uiso 1 1 calc R U . . .
H2B H 0.858565 0.469288 0.491431 0.026 Uiso 1 1 calc R U . . .
C3 C 0.85219(8) 0.49136(12) 0.57938(8) 0.0210(3) Uani 1 1 d . . . . .
H3A H 0.866818 0.422153 0.592777 0.025 Uiso 1 1 calc R U . . .
H3B H 0.872896 0.538370 0.612254 0.025 Uiso 1 1 calc R U . . .
C4 C 0.87171(10) 0.63459(14) 0.44292(8) 0.0263(4) Uani 1 1 d . . . . .
H4A H 0.855502 0.701490 0.427688 0.040 Uiso 1 1 calc R U . . .
H4B H 0.845641 0.582952 0.416198 0.040 Uiso 1 1 calc R U . . .
H4C H 0.922081 0.627997 0.444527 0.040 Uiso 1 1 calc R U . . .
C5 C 0.74937(8) 0.50939(13) 0.62177(8) 0.0205(3) Uani 1 1 d . . . . .
H5A H 0.778802 0.559101 0.648560 0.025 Uiso 1 1 calc R U . . .
H5B H 0.753086 0.443957 0.642966 0.025 Uiso 1 1 calc R U . . .
C6 C 0.67380(8) 0.54398(12) 0.60603(8) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.62857(9) 0.52471(12) 0.64356(8) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.55862(9) 0.55374(12) 0.62225(8) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.53659(8) 0.60439(12) 0.56798(8) 0.0224(3) Uani 1 1 d . . . . .
C10 C 0.58707(8) 0.62505(12) 0.53598(8) 0.0210(3) Uani 1 1 d . . . . .
H10 H 0.573694 0.662537 0.499830 0.025 Uiso 1 1 calc R U . . .
C11 C 0.65488(10) 0.47748(14) 0.70411(8) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.697956 0.511723 0.725186 0.040 Uiso 1 1 calc R U . . .
H11B H 0.664930 0.406083 0.699221 0.040 Uiso 1 1 calc R U . . .
H11C H 0.618919 0.483814 0.727460 0.040 Uiso 1 1 calc R U . . .
C12 C 0.48016(11) 0.43615(15) 0.64620(11) 0.0362(5) Uani 1 1 d . . . . .
H12A H 0.448147 0.425002 0.672787 0.054 Uiso 1 1 calc R U . . .
H12B H 0.517770 0.385696 0.654506 0.054 Uiso 1 1 calc R U . . .
H12C H 0.454014 0.430254 0.604350 0.054 Uiso 1 1 calc R U . . .
C13 C 0.46133(9) 0.63728(15) 0.54546(10) 0.0321(4) Uani 1 1 d . . . . .
H13A H 0.456481 0.673588 0.507500 0.048 Uiso 1 1 calc R U . . .
H13B H 0.447899 0.681664 0.575117 0.048 Uiso 1 1 calc R U . . .
H13C H 0.430628 0.577994 0.539124 0.048 Uiso 1 1 calc R U . . .
C14 C 0.71276(10) 0.23748(13) 0.44652(9) 0.0273(4) Uani 1 1 d . . . . .
H14A H 0.686694 0.232519 0.478168 0.041 Uiso 1 1 calc R U . . .
H14B H 0.761673 0.216856 0.462482 0.041 Uiso 1 1 calc R U . . .
H14C H 0.691040 0.193336 0.413088 0.041 Uiso 1 1 calc R U . . .
C15 C 0.61781(12) 0.28639(17) 0.28213(10) 0.0386(5) Uani 1 1 d . . . . .
H15A H 0.580769 0.306507 0.302204 0.058 Uiso 1 1 calc R U . . .
H15B H 0.608454 0.218021 0.266185 0.058 Uiso 1 1 calc R U . . .
H15C H 0.618530 0.333074 0.249156 0.058 Uiso 1 1 calc R U . . .
C16 C 0.68976(11) 0.49446(15) 0.27870(9) 0.0317(4) Uani 1 1 d . . . . .
H16A H 0.639817 0.499878 0.258697 0.048 Uiso 1 1 calc R U . . .
H16B H 0.711862 0.442299 0.258992 0.048 Uiso 1 1 calc R U . . .
H16C H 0.713025 0.559171 0.276211 0.048 Uiso 1 1 calc R U . . .
C17 C 0.53492(9) 0.91435(14) 0.55712(8) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.546298 0.893026 0.519530 0.038 Uiso 1 1 calc R U . . .
H17B H 0.535002 0.988055 0.559210 0.038 Uiso 1 1 calc R U . . .
H17C H 0.488267 0.888929 0.558642 0.038 Uiso 1 1 calc R U . . .
C18 C 0.47543(11) 0.92733(17) 0.67376(11) 0.0404(5) Uani 1 1 d . . . . .
H18A H 0.488295 0.943823 0.716585 0.061 Uiso 1 1 calc R U . . .
H18B H 0.424078 0.927245 0.659807 0.061 Uiso 1 1 calc R U . . .
H18C H 0.495526 0.977664 0.651259 0.061 Uiso 1 1 calc R U . . .
C19 C 0.60126(10) 0.72726(14) 0.75483(9) 0.0287(4) Uani 1 1 d . . . . .
H19A H 0.643869 0.700687 0.781734 0.043 Uiso 1 1 calc R U . . .
H19B H 0.568652 0.671802 0.740371 0.043 Uiso 1 1 calc R U . . .
H19C H 0.578708 0.775852 0.776575 0.043 Uiso 1 1 calc R U . . .
C20 C 0.80540(11) 1.21862(14) 0.70005(9) 0.0298(4) Uani 1 1 d . . . . .
H20A H 0.754225 1.214858 0.694746 0.045 Uiso 1 1 calc R U . . .
H20B H 0.816556 1.239089 0.662222 0.045 Uiso 1 1 calc R U . . .
H20C H 0.824657 1.268094 0.731259 0.045 Uiso 1 1 calc R U . . .
C21 C 0.86543(12) 1.2006(2) 0.85215(10) 0.0434(6) Uani 1 1 d . . . . .
H21A H 0.886648 1.253947 0.880040 0.065 Uiso 1 1 calc R U . . .
H21B H 0.861860 1.138785 0.874650 0.065 Uiso 1 1 calc R U . . .
H21C H 0.818362 1.221480 0.830328 0.065 Uiso 1 1 calc R U . . .
C22 C 0.97276(11) 0.99358(19) 0.84452(10) 0.0409(5) Uani 1 1 d . . . . .
H22A H 1.013701 1.035661 0.843590 0.061 Uiso 1 1 calc R U . . .
H22B H 0.986944 0.922643 0.848055 0.061 Uiso 1 1 calc R U . . .
H22C H 0.953780 1.012580 0.878990 0.061 Uiso 1 1 calc R U . . .
C25 C 0.74109(8) 0.40917(12) 0.53158(8) 0.0201(3) Uani 1 1 d . . . . .
H25A H 0.697082 0.392631 0.543941 0.024 Uiso 1 1 calc R U . . .
H25B H 0.773293 0.350947 0.541744 0.024 Uiso 1 1 calc R U . . .
C26 C 0.72452(8) 0.42544(12) 0.46460(8) 0.0190(3) Uani 1 1 d . . . . .
C27 C 0.71101(8) 0.34471(12) 0.42470(8) 0.0211(3) Uani 1 1 d . . . . .
C28 C 0.69555(9) 0.36727(13) 0.36332(8) 0.0237(3) Uani 1 1 d . . . . .
C29 C 0.69676(9) 0.46689(13) 0.34341(8) 0.0242(3) Uani 1 1 d . . . . .
C30 C 0.70899(9) 0.54067(13) 0.38699(8) 0.0229(3) Uani 1 1 d . . . . .
H30 H 0.708173 0.608917 0.374418 0.028 Uiso 1 1 calc R U . . .
C41 C 0.89373(9) 0.80097(12) 0.52883(8) 0.0212(3) Uani 1 1 d . . . . .
H41A H 0.929612 0.825509 0.507994 0.025 Uiso 1 1 calc R U . . .
H41B H 0.847129 0.806907 0.500654 0.025 Uiso 1 1 calc R U . . .
C42 C 0.87587(9) 0.96954(12) 0.56004(8) 0.0214(3) Uani 1 1 d . . . . .
H42A H 0.900829 0.986755 0.528383 0.026 Uiso 1 1 calc R U . . .
H42B H 0.890569 1.018029 0.593400 0.026 Uiso 1 1 calc R U . . .
C43 C 0.79743(9) 0.97718(12) 0.53514(8) 0.0206(3) Uani 1 1 d . . . . .
H43A H 0.785033 1.046020 0.519693 0.025 Uiso 1 1 calc R U . . .
H43B H 0.782557 0.929105 0.501592 0.025 Uiso 1 1 calc R U . . .
C44 C 0.96748(9) 0.86686(14) 0.62032(9) 0.0252(4) Uani 1 1 d . . . . .
H44A H 0.980209 0.799049 0.635993 0.038 Uiso 1 1 calc R U . . .
H44B H 0.969750 0.913601 0.653801 0.038 Uiso 1 1 calc R U . . .
H44C H 1.000395 0.888705 0.596416 0.038 Uiso 1 1 calc R U . . .
C45 C 0.68688(8) 0.92332(12) 0.55976(7) 0.0179(3) Uani 1 1 d . . . . .
H45A H 0.683798 0.876022 0.525859 0.021 Uiso 1 1 calc R U . . .
H45B H 0.657838 0.983182 0.544939 0.021 Uiso 1 1 calc R U . . .
C46 C 0.66000(8) 0.87323(11) 0.60912(7) 0.0172(3) Uani 1 1 d . . . . .
C47 C 0.58882(9) 0.87305(12) 0.60918(8) 0.0194(3) Uani 1 1 d . . . . .
C48 C 0.57072(9) 0.82876(12) 0.65874(8) 0.0218(3) Uani 1 1 d . . . . .
C49 C 0.62045(9) 0.77838(12) 0.70254(8) 0.0212(3) Uani 1 1 d . . . . .
C50 C 0.68916(9) 0.77922(12) 0.69635(7) 0.0194(3) Uani 1 1 d . . . . .
H50 H 0.723784 0.744102 0.725076 0.023 Uiso 1 1 calc R U . . .
C51 C 0.68787(10) 0.79234(13) 0.42362(8) 0.0254(4) Uani 1 1 d . . . . .
C52 C 0.62886(11) 0.86481(15) 0.39849(9) 0.0321(4) Uani 1 1 d . . . . .
H52A H 0.619962 0.907497 0.430836 0.048 Uiso 1 1 calc R U . . .
H52B H 0.586166 0.826881 0.380496 0.048 Uiso 1 1 calc R U . . .
H52C H 0.642141 0.907095 0.367841 0.048 Uiso 1 1 calc R U . . .
C53 C 0.8799(3) 0.6963(3) 0.7414(2) 0.0251(8) Uani 0.652(3) 1 d . . P A 1
C53B C 0.8763(6) 0.6642(6) 0.7276(4) 0.0288(18) Uani 0.348(3) 1 d . . P A 2
C54 C 0.9514(15) 0.6531(17) 0.7663(11) 0.0404(13) Uani 0.652(3) 1 d . . P A 1
H54D H 0.953143 0.583791 0.751973 0.061 Uiso 0.652(3) 1 calc R U P A 1
H54E H 0.961255 0.653388 0.810178 0.061 Uiso 0.652(3) 1 calc R U P A 1
H54F H 0.986802 0.693817 0.752932 0.061 Uiso 0.652(3) 1 calc R U P A 1
C54B C 0.950(3) 0.644(3) 0.766(2) 0.0404(13) Uani 0.348(3) 1 d . . P A 2
H54A H 0.985391 0.663197 0.743928 0.061 Uiso 0.348(3) 1 calc R U P A 2
H54B H 0.955175 0.572708 0.776691 0.061 Uiso 0.348(3) 1 calc R U P A 2
H54C H 0.957434 0.684512 0.803121 0.061 Uiso 0.348(3) 1 calc R U P A 2
C65 C 0.76346(9) 1.04121(12) 0.62449(7) 0.0201(3) Uani 1 1 d . . . . .
H65A H 0.717180 1.048056 0.634788 0.024 Uiso 1 1 calc R U . . .
H65B H 0.771688 1.103161 0.603070 0.024 Uiso 1 1 calc R U . . .
C66 C 0.81961(8) 1.03295(12) 0.68152(7) 0.0193(3) Uani 1 1 d . . . . .
C67 C 0.83713(9) 1.11743(13) 0.71829(8) 0.0225(3) Uani 1 1 d . . . . .
C68 C 0.88641(9) 1.10282(15) 0.77241(8) 0.0258(4) Uani 1 1 d . . . . .
C69 C 0.91717(9) 1.00872(16) 0.78753(8) 0.0286(4) Uani 1 1 d . . . . .
C70 C 0.89676(9) 0.93162(15) 0.74728(8) 0.0274(4) Uani 1 1 d . . . . .
H70 H 0.918003 0.867512 0.756760 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.59462(2) 0.19617(3) 0.59702(2) 0.02597(9) Uani 1 1 d . . . . .
O11 O 0.52121(8) 0.22070(13) 0.58027(8) 0.0467(4) Uani 1 1 d . . . . .
O12 O 0.61625(7) 0.15707(10) 0.54554(6) 0.0326(3) Uani 1 1 d . . . . .
O13 O 0.63442(10) 0.28451(12) 0.61799(9) 0.0531(5) Uani 1 1 d . . . . .
O14 O 0.60624(8) 0.12064(11) 0.64309(7) 0.0390(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07174(2) 0.71816(3) 0.96400(2) 0.02406(9) Uani 1 1 d . . . . .
O21 O 1.01087(8) 0.66983(13) 0.92901(8) 0.0456(4) Uani 1 1 d . . . . .
O22 O 1.12677(7) 0.71926(11) 0.93165(7) 0.0353(3) Uani 1 1 d . . . . .
O23 O 1.05543(9) 0.81846(10) 0.97925(8) 0.0453(4) Uani 1 1 d . . . . .
O24 O 1.09593(10) 0.66181(12) 1.01839(7) 0.0474(4) Uani 1 1 d . . . . .
N1S N 0.8482(3) 0.4431(3) 0.77578(18) 0.0750(13) Uani 0.652(3) 1 d . . P A 1
N1SB N 0.7192(4) 0.4524(5) 0.8434(3) 0.0592(19) Uani 0.348(3) 1 d . . P A 2
C1S C 0.85376(15) 0.52837(19) 0.87752(11) 0.0483(6) Uani 1 1 d . . . . .
H1SA H 0.812851 0.572575 0.874099 0.072 Uiso 0.652(3) 1 calc R U P A 1
H1SB H 0.896984 0.568116 0.889616 0.072 Uiso 0.652(3) 1 calc R U P A 1
H1SC H 0.852962 0.476340 0.907686 0.072 Uiso 0.652(3) 1 calc R U P A 1
H1SD H 0.872056 0.538399 0.841574 0.072 Uiso 0.348(3) 1 calc R U P A 2
H1SE H 0.884061 0.480936 0.904504 0.072 Uiso 0.348(3) 1 calc R U P A 2
H1SF H 0.853020 0.592953 0.898054 0.072 Uiso 0.348(3) 1 calc R U P A 2
C2S C 0.8515(2) 0.4813(3) 0.82025(17) 0.0421(9) Uani 0.652(3) 1 d . . P A 1
C2SB C 0.7760(4) 0.4842(5) 0.8587(3) 0.0441(17) Uani 0.348(3) 1 d . . P A 2


_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 O3 1.7809(12) . ?
Fe1 O51 1.9875(12) . ?
Fe1 N1 2.3623(14) . ?
Fe1 N2 2.2123(14) . ?
Fe1 N3 2.2054(14) . ?
Fe1 N4 2.1736(14) . ?
Fe2 O3 1.7998(12) . ?
Fe2 O53 1.9369(13) . ?
Fe2 N41 2.2569(14) . ?
Fe2 N42 2.2153(13) . ?
Fe2 N43 2.1719(14) . ?
Fe2 N44 2.2297(15) . ?
O5 C8 1.382(2) . ?
O5 C12 1.434(2) . ?
O6 C15 1.428(3) . ?
O6 C28 1.361(2) . ?
O7 C18 1.434(2) . ?
O7 C48 1.371(2) . ?
O8 C21 1.438(2) . ?
O8 C68 1.370(2) . ?
O51 C51 1.292(2) . ?
O52 C51 1.221(2) . ?
O53 C53 1.322(5) . ?
O53 C53B 1.253(11) . ?
O54 C53 1.224(5) . ?
O54B C53B 1.217(11) . ?
N1 C1 1.490(2) . ?
N1 C2 1.484(2) . ?
N1 C4 1.485(2) . ?
N2 C3 1.487(2) . ?
N2 C5 1.479(2) . ?
N2 C25 1.489(2) . ?
N3 C6 1.340(2) . ?
N3 C10 1.349(2) . ?
N4 C26 1.344(2) . ?
N4 C30 1.346(2) . ?
N41 C41 1.488(2) . ?
N41 C42 1.487(2) . ?
N41 C44 1.484(2) . ?
N42 C43 1.485(2) . ?
N42 C45 1.479(2) . ?
N42 C65 1.485(2) . ?
N43 C46 1.343(2) . ?
N43 C50 1.344(2) . ?
N44 C66 1.341(2) . ?
N44 C70 1.351(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.527(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.395(2) . ?
C7 C11 1.501(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.385(2) . ?
C9 C13 1.506(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.507(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.503(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.501(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.498(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.498(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.507(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.401(3) . ?
C28 C29 1.401(2) . ?
C29 C30 1.380(2) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.510(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.507(2) . ?
C46 C47 1.391(2) . ?
C47 C48 1.395(2) . ?
C48 C49 1.396(2) . ?
C49 C50 1.382(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.510(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.50(3) . ?
C53B C54B 1.53(5) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.504(2) . ?
C66 C67 1.397(2) . ?
C67 C68 1.397(3) . ?
C68 C69 1.395(3) . ?
C69 C70 1.374(3) . ?
C70 H70 0.9500 . ?
Cl1 O11 1.4337(15) . ?
Cl1 O12 1.4390(14) . ?
Cl1 O13 1.4280(16) . ?
Cl1 O14 1.4357(15) . ?
Cl2 O21 1.4242(15) . ?
Cl2 O22 1.4400(13) . ?
Cl2 O23 1.4317(14) . ?
Cl2 O24 1.4370(17) . ?
N1S C2S 1.127(5) . ?
N1SB C2SB 1.163(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S C2S 1.446(4) . ?
C1S C2SB 1.591(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O51 100.01(5) . . ?
O3 Fe1 N1 87.09(5) . . ?
O3 Fe1 N2 100.46(5) . . ?
O3 Fe1 N3 93.78(5) . . ?
O3 Fe1 N4 170.10(5) . . ?
O51 Fe1 N1 121.35(5) . . ?
O51 Fe1 N2 151.61(5) . . ?
O51 Fe1 N3 86.58(5) . . ?
O51 Fe1 N4 86.37(5) . . ?
N2 Fe1 N1 79.19(5) . . ?
N3 Fe1 N1 151.52(5) . . ?
N3 Fe1 N2 72.65(5) . . ?
N4 Fe1 N1 83.11(5) . . ?
N4 Fe1 N2 76.33(5) . . ?
N4 Fe1 N3 94.15(5) . . ?
O3 Fe2 O53 99.26(6) . . ?
O3 Fe2 N41 91.17(5) . . ?
O3 Fe2 N42 95.94(5) . . ?
O3 Fe2 N43 89.14(5) . . ?
O3 Fe2 N44 171.69(5) . . ?
O53 Fe2 N41 96.20(6) . . ?
O53 Fe2 N42 164.42(6) . . ?
O53 Fe2 N43 109.43(6) . . ?
O53 Fe2 N44 89.05(6) . . ?
N42 Fe2 N41 80.04(5) . . ?
N42 Fe2 N44 75.75(5) . . ?
N43 Fe2 N41 153.97(5) . . ?
N43 Fe2 N42 74.05(5) . . ?
N43 Fe2 N44 88.40(5) . . ?
N44 Fe2 N41 87.57(5) . . ?
Fe1 O3 Fe2 176.09(8) . . ?
C8 O5 C12 112.44(14) . . ?
C28 O6 C15 116.33(15) . . ?
C48 O7 C18 114.86(15) . . ?
C68 O8 C21 113.84(15) . . ?
C51 O51 Fe1 125.25(12) . . ?
C53 O53 Fe2 138.2(2) . . ?
C53B O53 Fe2 148.0(5) . . ?
C1 N1 Fe1 111.47(10) . . ?
C2 N1 Fe1 104.23(9) . . ?
C2 N1 C1 107.33(13) . . ?
C2 N1 C4 108.43(13) . . ?
C4 N1 Fe1 116.91(11) . . ?
C4 N1 C1 108.00(13) . . ?
C3 N2 Fe1 108.39(10) . . ?
C3 N2 C25 110.81(12) . . ?
C5 N2 Fe1 106.04(9) . . ?
C5 N2 C3 110.44(13) . . ?
C5 N2 C25 110.06(13) . . ?
C25 N2 Fe1 110.97(10) . . ?
C6 N3 Fe1 114.49(10) . . ?
C6 N3 C10 118.62(14) . . ?
C10 N3 Fe1 126.09(12) . . ?
C26 N4 Fe1 117.96(12) . . ?
C26 N4 C30 118.59(15) . . ?
C30 N4 Fe1 123.42(11) . . ?
C41 N41 Fe2 110.96(10) . . ?
C42 N41 Fe2 106.07(10) . . ?
C42 N41 C41 107.57(13) . . ?
C44 N41 Fe2 114.46(11) . . ?
C44 N41 C41 108.80(13) . . ?
C44 N41 C42 108.70(13) . . ?
C43 N42 Fe2 106.89(9) . . ?
C43 N42 C65 110.87(13) . . ?
C45 N42 Fe2 104.08(9) . . ?
C45 N42 C43 112.28(13) . . ?
C45 N42 C65 109.57(12) . . ?
C65 N42 Fe2 112.99(10) . . ?
C46 N43 Fe2 113.96(11) . . ?
C46 N43 C50 118.86(14) . . ?
C50 N43 Fe2 126.17(11) . . ?
C66 N44 Fe2 117.56(11) . . ?
C66 N44 C70 117.58(16) . . ?
C70 N44 Fe2 124.86(12) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C41 112.33(14) . . ?
H1A C1 H1B 107.9 . . ?
C41 C1 H1A 109.1 . . ?
C41 C1 H1B 109.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.76(13) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N2 C3 C2 110.12(14) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.63(13) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N3 C6 C5 115.05(14) . . ?
N3 C6 C7 123.46(15) . . ?
C7 C6 C5 121.48(15) . . ?
C6 C7 C8 116.30(16) . . ?
C6 C7 C11 121.16(15) . . ?
C8 C7 C11 122.52(16) . . ?
O5 C8 C7 119.66(16) . . ?
O5 C8 C9 118.84(15) . . ?
C9 C8 C7 121.47(15) . . ?
C8 C9 C13 121.48(16) . . ?
C10 C9 C8 117.24(15) . . ?
C10 C9 C13 121.27(17) . . ?
N3 C10 C9 122.69(16) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
N2 C25 C26 112.68(13) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N4 C26 C25 116.02(14) . . ?
N4 C26 C27 122.59(16) . . ?
C27 C26 C25 121.37(15) . . ?
C26 C27 C14 121.51(16) . . ?
C26 C27 C28 117.27(15) . . ?
C28 C27 C14 121.21(16) . . ?
O6 C28 C27 117.57(16) . . ?
O6 C28 C29 121.43(17) . . ?
C27 C28 C29 120.84(16) . . ?
C28 C29 C16 123.14(16) . . ?
C30 C29 C16 120.15(16) . . ?
C30 C29 C28 116.61(16) . . ?
N4 C30 C29 123.93(16) . . ?
N4 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
N41 C41 C1 112.62(14) . . ?
N41 C41 H41A 109.1 . . ?
N41 C41 H41B 109.1 . . ?
C1 C41 H41A 109.1 . . ?
C1 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.09(13) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 108.95(13) . . ?
N42 C43 H43A 109.9 . . ?
N42 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 108.90(13) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 C45 115.28(14) . . ?
N43 C46 C47 123.16(15) . . ?
C47 C46 C45 121.54(14) . . ?
C46 C47 C17 121.10(15) . . ?
C46 C47 C48 116.29(15) . . ?
C48 C47 C17 122.54(15) . . ?
O7 C48 C47 120.63(16) . . ?
O7 C48 C49 117.83(15) . . ?
C47 C48 C49 121.48(15) . . ?
C48 C49 C19 122.08(16) . . ?
C50 C49 C19 120.94(16) . . ?
C50 C49 C48 116.97(15) . . ?
N43 C50 C49 122.92(15) . . ?
N43 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
O51 C51 C52 115.57(17) . . ?
O52 C51 O51 123.18(17) . . ?
O52 C51 C52 121.22(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O53 C53 C54 112.9(10) . . ?
O54 C53 O53 125.5(4) . . ?
O54 C53 C54 121.6(10) . . ?
O53 C53B C54B 118(2) . . ?
O54B C53B O53 120.1(9) . . ?
O54B C53B C54B 122(2) . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
N42 C65 H65A 108.8 . . ?
N42 C65 H65B 108.8 . . ?
N42 C65 C66 113.79(13) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
N44 C66 C65 116.61(14) . . ?
N44 C66 C67 123.77(16) . . ?
C67 C66 C65 119.57(15) . . ?
C66 C67 C20 121.59(16) . . ?
C68 C67 C20 121.88(16) . . ?
C68 C67 C66 116.52(16) . . ?
O8 C68 C67 120.51(18) . . ?
O8 C68 C69 118.45(17) . . ?
C69 C68 C67 120.93(17) . . ?
C68 C69 C22 121.18(19) . . ?
C70 C69 C22 121.45(19) . . ?
C70 C69 C68 117.33(17) . . ?
N44 C70 C69 123.85(18) . . ?
N44 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
O11 Cl1 O12 109.11(9) . . ?
O11 Cl1 O14 109.52(10) . . ?
O13 Cl1 O11 109.66(11) . . ?
O13 Cl1 O12 109.40(10) . . ?
O13 Cl1 O14 110.19(11) . . ?
O14 Cl1 O12 108.93(8) . . ?
O21 Cl2 O22 109.89(9) . . ?
O21 Cl2 O23 110.66(10) . . ?
O21 Cl2 O24 108.55(11) . . ?
O23 Cl2 O22 110.56(9) . . ?
O23 Cl2 O24 108.65(10) . . ?
O24 Cl2 O22 108.48(10) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C2SB C1S H1SD 109.5 . . ?
C2SB C1S H1SE 109.5 . . ?
C2SB C1S H1SF 109.5 . . ?
N1S C2S C1S 178.1(4) . . ?
N1SB C2SB C1S 178.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O51 C51 O52 16.3(3) . . . . ?
Fe1 O51 C51 C52 -161.94(12) . . . . ?
Fe1 N1 C1 C41 -67.10(15) . . . . ?
Fe1 N1 C2 C3 -41.77(15) . . . . ?
Fe1 N2 C3 C2 -44.64(15) . . . . ?
Fe1 N2 C5 C6 47.98(14) . . . . ?
Fe1 N2 C25 C26 26.85(15) . . . . ?
Fe1 N3 C6 C5 -11.50(17) . . . . ?
Fe1 N3 C6 C7 168.23(13) . . . . ?
Fe1 N3 C10 C9 -171.21(12) . . . . ?
Fe1 N4 C26 C25 0.37(18) . . . . ?
Fe1 N4 C26 C27 178.81(12) . . . . ?
Fe1 N4 C30 C29 179.22(13) . . . . ?
Fe2 O53 C53 O54 22.1(6) . . . . ?
Fe2 O53 C53 C54 -156.8(10) . . . . ?
Fe2 O53 C53B O54B 16.2(12) . . . . ?
Fe2 O53 C53B C54B -157(2) . . . . ?
Fe2 N41 C41 C1 -60.81(15) . . . . ?
Fe2 N41 C42 C43 -41.52(15) . . . . ?
Fe2 N42 C43 C42 -45.65(14) . . . . ?
Fe2 N42 C45 C46 48.75(13) . . . . ?
Fe2 N42 C65 C66 20.46(17) . . . . ?
Fe2 N43 C46 C45 -9.38(17) . . . . ?
Fe2 N43 C46 C47 169.07(12) . . . . ?
Fe2 N43 C50 C49 -170.90(12) . . . . ?
Fe2 N44 C66 C65 2.07(19) . . . . ?
Fe2 N44 C66 C67 179.47(12) . . . . ?
Fe2 N44 C70 C69 -178.11(14) . . . . ?
O5 C8 C9 C10 177.81(15) . . . . ?
O5 C8 C9 C13 -1.0(2) . . . . ?
O6 C28 C29 C16 -3.3(3) . . . . ?
O6 C28 C29 C30 -179.59(16) . . . . ?
O7 C48 C49 C19 -0.6(2) . . . . ?
O7 C48 C49 C50 -179.35(15) . . . . ?
O8 C68 C69 C22 1.0(3) . . . . ?
O8 C68 C69 C70 -176.53(16) . . . . ?
N1 C1 C41 N41 136.21(14) . . . . ?
N1 C2 C3 N2 60.92(17) . . . . ?
N2 C5 C6 N3 -25.04(19) . . . . ?
N2 C5 C6 C7 155.23(15) . . . . ?
N2 C25 C26 N4 -18.57(19) . . . . ?
N2 C25 C26 C27 162.96(14) . . . . ?
N3 C6 C7 C8 4.9(2) . . . . ?
N3 C6 C7 C11 -173.72(15) . . . . ?
N4 C26 C27 C14 -178.75(15) . . . . ?
N4 C26 C27 C28 1.1(2) . . . . ?
N41 C42 C43 N42 60.79(17) . . . . ?
N42 C45 C46 N43 -27.82(18) . . . . ?
N42 C45 C46 C47 153.70(14) . . . . ?
N42 C65 C66 N44 -15.1(2) . . . . ?
N42 C65 C66 C67 167.42(14) . . . . ?
N43 C46 C47 C17 -172.58(15) . . . . ?
N43 C46 C47 C48 4.8(2) . . . . ?
N44 C66 C67 C20 177.79(16) . . . . ?
N44 C66 C67 C68 -1.3(2) . . . . ?
C1 N1 C2 C3 76.57(16) . . . . ?
C2 N1 C1 C41 179.36(13) . . . . ?
C3 N2 C5 C6 165.20(13) . . . . ?
C3 N2 C25 C26 -93.63(16) . . . . ?
C4 N1 C1 C41 62.63(17) . . . . ?
C4 N1 C2 C3 -166.99(14) . . . . ?
C5 N2 C3 C2 -160.41(13) . . . . ?
C5 N2 C25 C26 143.92(13) . . . . ?
C5 C6 C7 C8 -175.41(15) . . . . ?
C5 C6 C7 C11 6.0(2) . . . . ?
C6 N3 C10 C9 -2.1(2) . . . . ?
C6 C7 C8 O5 178.46(14) . . . . ?
C6 C7 C8 C9 -3.6(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 C13 -178.95(16) . . . . ?
C8 C9 C10 N3 3.1(2) . . . . ?
C10 N3 C6 C5 178.13(14) . . . . ?
C10 N3 C6 C7 -2.1(2) . . . . ?
C11 C7 C8 O5 -3.0(2) . . . . ?
C11 C7 C8 C9 174.97(16) . . . . ?
C12 O5 C8 C7 -86.2(2) . . . . ?
C12 O5 C8 C9 95.84(19) . . . . ?
C13 C9 C10 N3 -178.04(16) . . . . ?
C14 C27 C28 O6 -2.0(2) . . . . ?
C14 C27 C28 C29 -177.46(16) . . . . ?
C15 O6 C28 C27 121.79(18) . . . . ?
C15 O6 C28 C29 -62.8(2) . . . . ?
C16 C29 C30 N4 -173.96(17) . . . . ?
C17 C47 C48 O7 -6.2(3) . . . . ?
C17 C47 C48 C49 170.87(16) . . . . ?
C18 O7 C48 C47 -67.1(2) . . . . ?
C18 O7 C48 C49 115.74(19) . . . . ?
C19 C49 C50 N43 -177.28(16) . . . . ?
C20 C67 C68 O8 -1.5(3) . . . . ?
C20 C67 C68 C69 -177.69(17) . . . . ?
C21 O8 C68 C67 88.1(2) . . . . ?
C21 O8 C68 C69 -95.6(2) . . . . ?
C22 C69 C70 N44 -178.63(18) . . . . ?
C25 N2 C3 C2 77.36(16) . . . . ?
C25 N2 C5 C6 -72.12(16) . . . . ?
C25 C26 C27 C14 -0.4(2) . . . . ?
C25 C26 C27 C28 179.47(15) . . . . ?
C26 N4 C30 C29 1.1(2) . . . . ?
C26 C27 C28 O6 178.10(15) . . . . ?
C26 C27 C28 C29 2.7(2) . . . . ?
C27 C28 C29 C16 171.97(17) . . . . ?
C27 C28 C29 C30 -4.3(2) . . . . ?
C28 C29 C30 N4 2.5(3) . . . . ?
C30 N4 C26 C25 178.55(14) . . . . ?
C30 N4 C26 C27 -3.0(2) . . . . ?
C41 N41 C42 C43 77.28(16) . . . . ?
C42 N41 C41 C1 -176.42(13) . . . . ?
C43 N42 C45 C46 163.99(12) . . . . ?
C43 N42 C65 C66 -99.51(16) . . . . ?
C44 N41 C41 C1 65.99(17) . . . . ?
C44 N41 C42 C43 -165.06(14) . . . . ?
C45 N42 C43 C42 -159.18(13) . . . . ?
C45 N42 C65 C66 136.01(14) . . . . ?
C45 C46 C47 C17 5.8(2) . . . . ?
C45 C46 C47 C48 -176.88(14) . . . . ?
C46 N43 C50 C49 -3.2(2) . . . . ?
C46 C47 C48 O7 176.53(15) . . . . ?
C46 C47 C48 C49 -6.4(2) . . . . ?
C47 C48 C49 C19 -177.74(16) . . . . ?
C47 C48 C49 C50 3.5(2) . . . . ?
C48 C49 C50 N43 1.5(2) . . . . ?
C50 N43 C46 C45 -178.56(14) . . . . ?
C50 N43 C46 C47 -0.1(2) . . . . ?
C65 N42 C43 C42 77.89(16) . . . . ?
C65 N42 C45 C46 -72.35(15) . . . . ?
C65 C66 C67 C20 -4.9(2) . . . . ?
C65 C66 C67 C68 175.98(15) . . . . ?
C66 N44 C70 C69 1.3(3) . . . . ?
C66 C67 C68 O8 177.61(15) . . . . ?
C66 C67 C68 C69 1.4(2) . . . . ?
C67 C68 C69 C22 177.20(17) . . . . ?
C67 C68 C69 C70 -0.3(3) . . . . ?
C68 C69 C70 N44 -1.1(3) . . . . ?
C70 N44 C66 C65 -177.37(15) . . . . ?
C70 N44 C66 C67 0.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
