# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_12jula
_database_code_depnum_ccdc_archive 'CCDC 1052187'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H96 Cl16 Fe2 N8 O18'
_chemical_formula_weight         2112.52

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   31.467(5)
_cell_length_b                   9.589(5)
_cell_length_c                   30.770(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.556(5)
_cell_angle_gamma                90
_cell_volume                     9281(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             4352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65536
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17277
_reflns_number_gt                11643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+25.0541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17277
_refine_ls_number_parameters     1166
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.37379(2) 0.45614(6) -0.28734(2) 0.01672(16) Uani 1 1 d . . . . .
Cl1 Cl -0.31480(4) 0.70882(13) -0.32973(4) 0.0313(3) Uani 1 1 d . . . . .
O1 O -0.42435(10) 0.3363(4) -0.26512(11) 0.0263(7) Uani 1 1 d D . . . .
H1A H -0.4440(12) 0.353(6) -0.2833(13) 0.039 Uiso 1 1 d D U . . .
H1B H -0.4298(16) 0.338(6) -0.2389(7) 0.039 Uiso 1 1 d D U . . .
O2 O -0.31968(9) 0.5870(3) -0.30395(10) 0.0235(7) Uani 1 1 d . . . . .
O3 O -0.27230(11) 0.7568(4) -0.32356(12) 0.0423(10) Uani 1 1 d . . . . .
O4 O -0.34445(12) 0.8105(4) -0.31635(15) 0.0502(11) Uani 1 1 d . . . . .
O5 O -0.32252(14) 0.6714(5) -0.37369(12) 0.0616(13) Uani 1 1 d . . . . .
N1 N -0.37817(11) 0.5771(4) -0.23241(11) 0.0180(8) Uani 1 1 d . . . . .
N2 N -0.33247(11) 0.3304(4) -0.25546(11) 0.0180(8) Uani 1 1 d . . . . .
N3 N -0.36691(11) 0.3460(4) -0.34244(11) 0.0172(8) Uani 1 1 d . . . . .
N4 N -0.41490(11) 0.5861(4) -0.31908(11) 0.0186(8) Uani 1 1 d . . . . .
C1 C -0.40591(13) 0.6775(5) -0.22425(14) 0.0203(10) Uani 1 1 d . . . . .
C2 C -0.39648(14) 0.7411(5) -0.18221(14) 0.0226(10) Uani 1 1 d . . . . .
C3 C -0.36247(14) 0.6750(5) -0.16481(14) 0.0224(10) Uani 1 1 d . . . . .
C4 C -0.35115(14) 0.5659(5) -0.19535(13) 0.0203(10) Uani 1 1 d . . . . .
C5 C -0.32333(14) 0.4617(5) -0.18787(14) 0.0224(10) Uani 1 1 d . . . . .
H5A H -0.3067 0.4673 -0.1617 0.027 Uiso 1 1 calc R U . . .
C6 C -0.31600(13) 0.3452(5) -0.21451(14) 0.0195(10) Uani 1 1 d . . . . .
C7 C -0.29082(13) 0.2271(5) -0.20207(14) 0.0210(10) Uani 1 1 d . . . . .
C8 C -0.29213(13) 0.1370(5) -0.23668(14) 0.0202(10) Uani 1 1 d . . . . .
C9 C -0.31804(12) 0.2023(4) -0.27011(14) 0.0162(9) Uani 1 1 d . . . . .
C10 C -0.32513(13) 0.1538(4) -0.31187(14) 0.0174(9) Uani 1 1 d . . . . .
H10A H -0.3146 0.0631 -0.3178 0.021 Uiso 1 1 calc R U . . .
C11 C -0.34567(13) 0.2210(4) -0.34626(13) 0.0167(9) Uani 1 1 d . . . . .
C12 C -0.34668(14) 0.1768(5) -0.39095(14) 0.0221(10) Uani 1 1 d . . . . .
C13 C -0.36797(14) 0.2776(5) -0.41392(14) 0.0223(10) Uani 1 1 d . . . . .
C14 C -0.38077(13) 0.3807(5) -0.38310(14) 0.0196(10) Uani 1 1 d . . . . .
C15 C -0.40404(14) 0.5042(5) -0.39245(15) 0.0255(11) Uani 1 1 d . . . . .
H15A H -0.4099 0.5227 -0.4223 0.031 Uiso 1 1 calc R U . . .
C16 C -0.41894(14) 0.5992(5) -0.36389(15) 0.0218(10) Uani 1 1 d . . . . .
C17 C -0.44172(14) 0.7278(5) -0.37369(15) 0.0245(11) Uani 1 1 d . . . . .
C18 C -0.45127(13) 0.7878(5) -0.33497(15) 0.0209(10) Uani 1 1 d . . . . .
C19 C -0.43531(13) 0.6945(5) -0.30160(14) 0.0191(10) Uani 1 1 d . . . . .
C20 C -0.44097(14) 0.7063(4) -0.25496(14) 0.0201(10) Uani 1 1 d . . . . .
C21 C -0.41940(15) 0.8636(5) -0.16280(15) 0.0283(11) Uani 1 1 d . . . . .
H21A H -0.4496 0.8384 -0.1594 0.034 Uiso 1 1 calc R U . . .
H21B H -0.4071 0.8824 -0.1335 0.034 Uiso 1 1 calc R U . . .
C22 C -0.41704(17) 0.9943(6) -0.18951(19) 0.0408(14) Uani 1 1 d . . . . .
H22A H -0.4320 1.0698 -0.1749 0.061 Uiso 1 1 calc R U . . .
H22B H -0.4304 0.9779 -0.2182 0.061 Uiso 1 1 calc R U . . .
H22C H -0.3872 1.0204 -0.1929 0.061 Uiso 1 1 calc R U . . .
C23 C -0.34057(15) 0.6972(5) -0.12168(14) 0.0284(11) Uani 1 1 d . . . . .
H23A H -0.3423 0.7971 -0.1138 0.034 Uiso 1 1 calc R U . . .
H23B H -0.3102 0.6726 -0.1239 0.034 Uiso 1 1 calc R U . . .
C24 C -0.3602(2) 0.6097(7) -0.08587(17) 0.0539(17) Uani 1 1 d . . . . .
H24A H -0.3439 0.6233 -0.0586 0.081 Uiso 1 1 calc R U . . .
H24B H -0.3595 0.5110 -0.0940 0.081 Uiso 1 1 calc R U . . .
H24C H -0.3897 0.6388 -0.0820 0.081 Uiso 1 1 calc R U . . .
C25 C -0.26986(15) 0.2053(6) -0.15834(15) 0.0300(12) Uani 1 1 d . . . . .
H25A H -0.2547 0.2916 -0.1493 0.036 Uiso 1 1 calc R U . . .
H25B H -0.2486 0.1296 -0.1602 0.036 Uiso 1 1 calc R U . . .
C26 C -0.3027(2) 0.1671(7) -0.12391(17) 0.0484(16) Uani 1 1 d . . . . .
H26A H -0.2884 0.1600 -0.0953 0.073 Uiso 1 1 calc R U . . .
H26B H -0.3159 0.0775 -0.1315 0.073 Uiso 1 1 calc R U . . .
H26C H -0.3246 0.2396 -0.1231 0.073 Uiso 1 1 calc R U . . .
C27 C -0.27148(14) -0.0029(5) -0.23936(15) 0.0235(10) Uani 1 1 d . . . . .
H27A H -0.2434 0.0004 -0.2241 0.028 Uiso 1 1 calc R U . . .
H27B H -0.2667 -0.0257 -0.2702 0.028 Uiso 1 1 calc R U . . .
C28 C -0.29843(16) -0.1178(5) -0.21928(18) 0.0349(13) Uani 1 1 d . . . . .
H28A H -0.2839 -0.2076 -0.2219 0.052 Uiso 1 1 calc R U . . .
H28B H -0.3261 -0.1224 -0.2346 0.052 Uiso 1 1 calc R U . . .
H28C H -0.3026 -0.0970 -0.1885 0.052 Uiso 1 1 calc R U . . .
C29 C -0.32761(15) 0.0444(5) -0.40761(15) 0.0279(11) Uani 1 1 d . . . . .
H29A H -0.3389 0.0273 -0.4375 0.033 Uiso 1 1 calc R U . . .
H29B H -0.3368 -0.0340 -0.3892 0.033 Uiso 1 1 calc R U . . .
C30 C -0.27938(17) 0.0454(6) -0.40829(18) 0.0429(14) Uani 1 1 d . . . . .
H30A H -0.2693 -0.0433 -0.4200 0.064 Uiso 1 1 calc R U . . .
H30B H -0.2678 0.0579 -0.3786 0.064 Uiso 1 1 calc R U . . .
H30C H -0.2699 0.1222 -0.4267 0.064 Uiso 1 1 calc R U . . .
C31 C -0.37899(16) 0.2814(6) -0.46155(15) 0.0310(12) Uani 1 1 d . . . . .
H31A H -0.3577 0.2269 -0.4774 0.037 Uiso 1 1 calc R U . . .
H31B H -0.3778 0.3790 -0.4719 0.037 Uiso 1 1 calc R U . . .
C32 C -0.42281(18) 0.2228(8) -0.47155(19) 0.0551(18) Uani 1 1 d . . . . .
H32A H -0.4287 0.2270 -0.5030 0.083 Uiso 1 1 calc R U . . .
H32B H -0.4441 0.2778 -0.4564 0.083 Uiso 1 1 calc R U . . .
H32C H -0.4240 0.1256 -0.4618 0.083 Uiso 1 1 calc R U . . .
C33 C -0.45178(16) 0.7787(6) -0.41823(15) 0.0314(12) Uani 1 1 d . . . . .
H33A H -0.4277 0.7574 -0.4371 0.038 Uiso 1 1 calc R U . . .
H33B H -0.4553 0.8812 -0.4175 0.038 Uiso 1 1 calc R U . . .
C34 C -0.49200(18) 0.7128(7) -0.43750(18) 0.0468(15) Uani 1 1 d . . . . .
H34A H -0.4971 0.7481 -0.4671 0.070 Uiso 1 1 calc R U . . .
H34B H -0.5162 0.7366 -0.4195 0.070 Uiso 1 1 calc R U . . .
H34C H -0.4886 0.6112 -0.4384 0.070 Uiso 1 1 calc R U . . .
C35 C -0.46811(14) 0.9323(5) -0.32840(16) 0.0253(11) Uani 1 1 d . . . . .
H35A H -0.4828 0.9367 -0.3004 0.030 Uiso 1 1 calc R U . . .
H35B H -0.4891 0.9547 -0.3520 0.030 Uiso 1 1 calc R U . . .
C36 C -0.43264(16) 1.0388(5) -0.32829(18) 0.0362(13) Uani 1 1 d . . . . .
H36A H -0.4446 1.1324 -0.3250 0.054 Uiso 1 1 calc R U . . .
H36B H -0.4177 1.0333 -0.3558 0.054 Uiso 1 1 calc R U . . .
H36C H -0.4127 1.0196 -0.3040 0.054 Uiso 1 1 calc R U . . .
C37 C -0.48042(14) 0.7221(5) -0.23749(15) 0.0223(10) Uani 1 1 d . . . . .
H37A H -0.4818 0.7337 -0.2069 0.027 Uiso 1 1 calc R U . . .
Fe2 Fe -0.12197(2) 0.08328(7) -0.20160(2) 0.01832(16) Uani 1 1 d . . . . .
Cl2 Cl -0.17671(4) -0.15985(15) -0.15109(4) 0.0406(3) Uani 1 1 d . . . . .
O6 O -0.07323(10) 0.2015(3) -0.22845(11) 0.0266(8) Uani 1 1 d D . . . .
H2A H -0.0517(11) 0.174(6) -0.2145(15) 0.040 Uiso 1 1 d D U . . .
H2B H -0.0722(17) 0.204(6) -0.2558(7) 0.040 Uiso 1 1 d D U . . .
O7 O -0.17453(9) -0.0438(3) -0.17947(10) 0.0249(7) Uani 1 1 d . . . . .
O8 O -0.16244(17) -0.1186(6) -0.10901(14) 0.0842(18) Uani 1 1 d . . . . .
O9 O -0.15034(14) -0.2685(4) -0.16718(18) 0.0706(15) Uani 1 1 d . . . . .
O10 O -0.21974(12) -0.2037(4) -0.15062(13) 0.0514(11) Uani 1 1 d . . . . .
N5 N -0.12223(11) -0.0366(4) -0.25716(11) 0.0177(8) Uani 1 1 d . . . . .
N6 N -0.16517(11) 0.2125(4) -0.22926(11) 0.0182(8) Uani 1 1 d . . . . .
N7 N -0.12276(11) 0.1945(4) -0.14563(11) 0.0202(8) Uani 1 1 d . . . . .
N8 N -0.07785(11) -0.0473(4) -0.17405(11) 0.0217(8) Uani 1 1 d . . . . .
C38 C -0.09553(13) -0.1379(5) -0.26793(14) 0.0193(10) Uani 1 1 d . . . . .
C39 C -0.10790(14) -0.1980(5) -0.30957(14) 0.0225(10) Uani 1 1 d . . . . .
C40 C -0.14286(14) -0.1289(5) -0.32431(14) 0.0210(10) Uani 1 1 d . . . . .
C41 C -0.15115(13) -0.0220(5) -0.29209(14) 0.0188(10) Uani 1 1 d . . . . .
C42 C -0.17852(14) 0.0852(5) -0.29715(14) 0.0215(10) Uani 1 1 d . . . . .
H42A H -0.1964 0.0824 -0.3225 0.026 Uiso 1 1 calc R U . . .
C43 C -0.18393(13) 0.2006(5) -0.26979(14) 0.0188(10) Uani 1 1 d . . . . .
C44 C -0.20846(13) 0.3225(5) -0.27969(15) 0.0212(10) Uani 1 1 d . . . . .
C45 C -0.20547(13) 0.4084(5) -0.24412(14) 0.0211(10) Uani 1 1 d . . . . .
C46 C -0.17859(13) 0.3379(4) -0.21263(14) 0.0172(9) Uani 1 1 d . . . . .
C47 C -0.16838(13) 0.3845(5) -0.17140(14) 0.0204(10) Uani 1 1 d . . . . .
H47A H -0.1795 0.4730 -0.1638 0.025 Uiso 1 1 calc R U . . .
C48 C -0.14390(14) 0.3183(5) -0.13959(14) 0.0227(10) Uani 1 1 d . . . . .
C49 C -0.13633(16) 0.3658(5) -0.09567(15) 0.0307(12) Uani 1 1 d . . . . .
C50 C -0.10983(18) 0.2707(6) -0.07605(16) 0.0384(13) Uani 1 1 d . . . . .
C51 C -0.10228(16) 0.1638(5) -0.10751(15) 0.0305(12) Uani 1 1 d . . . . .
C52 C -0.07838(17) 0.0400(6) -0.10035(16) 0.0369(13) Uani 1 1 d . . . . .
H52A H -0.0680 0.0248 -0.0715 0.044 Uiso 1 1 calc R U . . .
C53 C -0.06869(15) -0.0591(5) -0.12990(15) 0.0268(11) Uani 1 1 d . . . . .
C54 C -0.04587(16) -0.1896(5) -0.12207(16) 0.0301(12) Uani 1 1 d . . . . .
C55 C -0.04072(14) -0.2507(5) -0.16140(15) 0.0225(10) Uani 1 1 d . . . . .
C56 C -0.05946(13) -0.1572(4) -0.19317(14) 0.0183(9) Uani 1 1 d . . . . .
C57 C -0.05851(13) -0.1691(4) -0.24051(14) 0.0174(9) Uani 1 1 d . . . . .
C58 C -0.08689(15) -0.3207(5) -0.33181(16) 0.0295(12) Uani 1 1 d . . . . .
H58A H -0.1018 -0.3378 -0.3601 0.035 Uiso 1 1 calc R U . . .
H58B H -0.0571 -0.2957 -0.3378 0.035 Uiso 1 1 calc R U . . .
C59 C -0.08707(17) -0.4527(5) -0.30569(19) 0.0395(14) Uani 1 1 d . . . . .
H59A H -0.0733 -0.5272 -0.3219 0.059 Uiso 1 1 calc R U . . .
H59B H -0.1165 -0.4795 -0.3000 0.059 Uiso 1 1 calc R U . . .
H59C H -0.0716 -0.4378 -0.2780 0.059 Uiso 1 1 calc R U . . .
C60 C -0.16763(15) -0.1465(5) -0.36585(15) 0.0262(11) Uani 1 1 d . . . . .
H60A H -0.1981 -0.1294 -0.3606 0.031 Uiso 1 1 calc R U . . .
H60B H -0.1647 -0.2439 -0.3761 0.031 Uiso 1 1 calc R U . . .
C61 C -0.1529(2) -0.0477(7) -0.40115(16) 0.0473(16) Uani 1 1 d . . . . .
H61A H -0.1707 -0.0605 -0.4275 0.071 Uiso 1 1 calc R U . . .
H61B H -0.1232 -0.0678 -0.4076 0.071 Uiso 1 1 calc R U . . .
H61C H -0.1553 0.0488 -0.3910 0.071 Uiso 1 1 calc R U . . .
C62 C -0.23100(15) 0.3493(5) -0.32271(15) 0.0293(11) Uani 1 1 d . . . . .
H62A H -0.2524 0.4237 -0.3190 0.035 Uiso 1 1 calc R U . . .
H62B H -0.2462 0.2636 -0.3321 0.035 Uiso 1 1 calc R U . . .
C63 C -0.20059(19) 0.3927(7) -0.35776(17) 0.0467(15) Uani 1 1 d . . . . .
H63A H -0.2163 0.4028 -0.3855 0.070 Uiso 1 1 calc R U . . .
H63B H -0.1785 0.3214 -0.3606 0.070 Uiso 1 1 calc R U . . .
H63C H -0.1873 0.4819 -0.3498 0.070 Uiso 1 1 calc R U . . .
C64 C -0.22506(14) 0.5497(5) -0.23871(16) 0.0252(11) Uani 1 1 d . . . . .
H64A H -0.2282 0.5695 -0.2074 0.030 Uiso 1 1 calc R U . . .
H64B H -0.2538 0.5507 -0.2527 0.030 Uiso 1 1 calc R U . . .
C65 C -0.19771(16) 0.6625(5) -0.25896(19) 0.0400(14) Uani 1 1 d . . . . .
H65A H -0.2102 0.7543 -0.2535 0.060 Uiso 1 1 calc R U . . .
H65B H -0.1965 0.6470 -0.2904 0.060 Uiso 1 1 calc R U . . .
H65C H -0.1689 0.6587 -0.2460 0.060 Uiso 1 1 calc R U . . .
C66 C -0.15488(19) 0.4960(6) -0.07709(17) 0.0439(15) Uani 1 1 d . . . . .
H66A H -0.1501 0.5741 -0.0975 0.053 Uiso 1 1 calc R U . . .
H66B H -0.1395 0.5182 -0.0494 0.053 Uiso 1 1 calc R U . . .
C67 C -0.2018(2) 0.4867(7) -0.0686(2) 0.066(2) Uani 1 1 d . . . . .
H67A H -0.2117 0.5761 -0.0573 0.100 Uiso 1 1 calc R U . . .
H67B H -0.2068 0.4131 -0.0473 0.100 Uiso 1 1 calc R U . . .
H67C H -0.2173 0.4649 -0.0958 0.100 Uiso 1 1 calc R U . . .
C68 C -0.0891(2) 0.2751(7) -0.03089(18) 0.063(2) Uani 1 1 d . . . . .
H68A H -0.0610 0.2290 -0.0315 0.075 Uiso 1 1 calc R U . . .
H68B H -0.0846 0.3734 -0.0221 0.075 Uiso 1 1 calc R U . . .
C69 C -0.1152(3) 0.2062(9) 0.0005(2) 0.085(3) Uani 1 1 d . . . . .
H69A H -0.1012 0.2106 0.0293 0.128 Uiso 1 1 calc R U . . .
H69B H -0.1193 0.1085 -0.0079 0.128 Uiso 1 1 calc R U . . .
H69C H -0.1429 0.2528 0.0014 0.128 Uiso 1 1 calc R U . . .
C70 C -0.03325(19) -0.2438(6) -0.07789(17) 0.0438(15) Uani 1 1 d . . . . .
H70A H -0.0564 -0.2240 -0.0576 0.053 Uiso 1 1 calc R U . . .
H70B H -0.0299 -0.3463 -0.0795 0.053 Uiso 1 1 calc R U . . .
C71 C 0.0063(3) -0.1827(9) -0.0605(2) 0.083(2) Uani 1 1 d . . . . .
H71A H 0.0125 -0.2201 -0.0314 0.124 Uiso 1 1 calc R U . . .
H71B H 0.0032 -0.0811 -0.0588 0.124 Uiso 1 1 calc R U . . .
H71C H 0.0297 -0.2058 -0.0797 0.124 Uiso 1 1 calc R U . . .
C72 C -0.02515(14) -0.3954(5) -0.17001(16) 0.0249(11) Uani 1 1 d . . . . .
H72A H -0.0037 -0.4218 -0.1474 0.030 Uiso 1 1 calc R U . . .
H72B H -0.0114 -0.3980 -0.1985 0.030 Uiso 1 1 calc R U . . .
C73 C -0.06161(17) -0.4988(6) -0.1700(2) 0.0453(15) Uani 1 1 d . . . . .
H73A H -0.0506 -0.5933 -0.1742 0.068 Uiso 1 1 calc R U . . .
H73B H -0.0819 -0.4762 -0.1936 0.068 Uiso 1 1 calc R U . . .
H73C H -0.0759 -0.4938 -0.1421 0.068 Uiso 1 1 calc R U . . .
C74 C -0.02051(14) -0.1855(5) -0.26070(15) 0.0218(10) Uani 1 1 d . . . . .
H74A H -0.0215 -0.1978 -0.2913 0.026 Uiso 1 1 calc R U . . .
Cl1S Cl -0.47230(3) 0.39778(13) -0.16207(3) 0.0251(3) Uani 1 1 d . . . . .
O1S O -0.49531(12) 0.4026(5) -0.20300(12) 0.0544(12) Uani 1 1 d . . . . .
O2S O -0.49232(14) 0.3019(5) -0.13399(13) 0.0589(12) Uani 1 1 d . . . . .
O3S O -0.47148(13) 0.5335(4) -0.14361(13) 0.0477(10) Uani 1 1 d . . . . .
O4S O -0.43019(11) 0.3509(4) -0.17030(12) 0.0402(9) Uani 1 1 d . . . . .
Cl2S Cl -0.03377(4) 0.13780(13) -0.33507(4) 0.0258(3) Uani 1 1 d . . . . .
O5S O -0.07457(11) 0.1890(4) -0.32348(12) 0.0399(9) Uani 1 1 d . . . . .
O6S O -0.00838(11) 0.1200(4) -0.29577(11) 0.0438(10) Uani 1 1 d . . . . .
O7S O -0.01353(13) 0.2359(5) -0.36240(13) 0.0576(12) Uani 1 1 d . . . . .
O8S O -0.03789(13) 0.0060(4) -0.35593(12) 0.0477(10) Uani 1 1 d . . . . .
C1S C -0.42731(18) 0.1760(7) -0.06338(19) 0.0470(15) Uani 1 1 d . . . . .
H1SA H -0.4284 0.1919 -0.0955 0.056 Uiso 1 1 calc R U . . .
Cl3 Cl -0.47123(5) 0.07555(17) -0.04921(6) 0.0591(5) Uani 1 1 d . . . . .
Cl4 Cl -0.42844(7) 0.3372(2) -0.03697(6) 0.0768(6) Uani 1 1 d . . . . .
Cl5 Cl -0.38056(5) 0.0825(3) -0.04951(6) 0.0820(6) Uani 1 1 d . . . . .
C2S C -0.2283(2) 0.9267(7) -0.0417(2) 0.065(2) Uani 1 1 d . . . A 1
H2SA H -0.2241 0.8711 -0.0687 0.078 Uiso 1 1 calc R U . A 1
Cl6 Cl -0.19546(14) 0.8509(6) -0.00298(13) 0.0456(12) Uani 0.54 1 d . . P A 1
Cl7 Cl -0.21263(11) 1.1005(3) -0.05507(14) 0.0615(9) Uani 0.54 1 d . . P A 1
Cl8 Cl -0.28141(17) 0.9054(8) -0.02985(16) 0.0597(14) Uani 0.54 1 d . . P A 1
Cl6A Cl -0.1909(4) 0.8328(13) -0.0051(4) 0.170(6) Uani 0.46 1 d . . P B 2
Cl7A Cl -0.2281(2) 1.0932(6) -0.0206(2) 0.127(3) Uani 0.46 1 d . . P C 2
Cl8A Cl -0.2782(4) 0.8685(17) -0.0371(4) 0.175(6) Uani 0.46 1 d . . P D 2
C3S C -0.2768(2) 0.5859(9) -0.4545(3) 0.075(2) Uani 1 1 d . . . E 3
H3SA H -0.2887 0.5840 -0.4246 0.089 Uiso 1 1 calc R U . E 3
Cl9 Cl -0.22640(10) 0.6684(3) -0.45303(10) 0.0705(8) Uani 0.77 1 d . . P E 3
Cl10 Cl -0.31164(14) 0.6726(5) -0.48979(14) 0.0922(12) Uani 0.77 1 d . . P E 3
Cl11 Cl -0.26974(8) 0.4134(3) -0.47348(8) 0.0566(6) Uani 0.77 1 d . . P E 3
Cl1A Cl -0.3216(7) 0.674(2) -0.4747(6) 0.122(8) Uiso 0.23 1 d . . P F 4
Cl1B Cl -0.2802(5) 0.4405(18) -0.4546(5) 0.121(6) Uiso 0.23 1 d . . P G 4
Cl1C Cl -0.2383(5) 0.6615(17) -0.4356(4) 0.103(5) Uiso 0.23 1 d . . P H 4
C4S C -0.0767(2) 0.3390(8) -0.4346(2) 0.067(2) Uani 1 1 d . . . . .
H4SA H -0.0725 0.3223 -0.4027 0.081 Uiso 1 1 calc R U . . .
Cl12 Cl -0.03345(8) 0.4330(3) -0.45358(10) 0.1200(11) Uani 1 1 d . . . . .
Cl13 Cl -0.12446(8) 0.4292(3) -0.44371(7) 0.1131(10) Uani 1 1 d . . . . .
Cl14 Cl -0.07880(8) 0.1795(2) -0.46141(7) 0.0947(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.009(4) . ?
Fe1 N3 2.014(4) . ?
Fe1 N4 2.028(4) . ?
Fe1 N1 2.058(4) . ?
Fe1 O1 2.093(3) . ?
Fe1 O2 2.187(3) . ?
Cl1 O5 1.414(4) . ?
Cl1 O4 1.418(4) . ?
Cl1 O3 1.422(4) . ?
Cl1 O2 1.423(3) . ?
O1 H1A 0.838(19) . ?
O1 H1B 0.831(19) . ?
N1 C1 1.328(5) . ?
N1 C4 1.408(6) . ?
N2 C6 1.357(5) . ?
N2 C9 1.390(5) . ?
N3 C14 1.355(5) . ?
N3 C11 1.379(5) . ?
N4 C19 1.342(6) . ?
N4 C16 1.387(6) . ?
C1 C2 1.453(6) . ?
C1 C20 1.459(6) . ?
C2 C3 1.343(6) . ?
C2 C21 1.510(6) . ?
C3 C4 1.457(6) . ?
C3 C23 1.494(6) . ?
C4 C5 1.344(6) . ?
C5 C6 1.409(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.428(6) . ?
C7 C8 1.371(6) . ?
C7 C25 1.497(6) . ?
C8 C9 1.438(6) . ?
C8 C27 1.494(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.384(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.438(6) . ?
C12 C13 1.362(6) . ?
C12 C29 1.501(6) . ?
C13 C14 1.435(6) . ?
C13 C31 1.497(6) . ?
C14 C15 1.417(6) . ?
C15 C16 1.358(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.454(6) . ?
C17 C18 1.364(6) . ?
C17 C33 1.481(6) . ?
C18 C19 1.442(6) . ?
C18 C35 1.499(6) . ?
C19 C20 1.455(6) . ?
C20 C37 1.374(6) . ?
C21 C22 1.502(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.544(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.513(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.513(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C37 1.435(9) 2_454 ?
C37 H37A 0.9500 . ?
Fe2 N6 2.011(4) . ?
Fe2 N7 2.026(4) . ?
Fe2 N8 2.037(4) . ?
Fe2 N5 2.060(4) . ?
Fe2 O6 2.095(3) . ?
Fe2 O7 2.178(3) . ?
Cl2 O8 1.415(5) . ?
Cl2 O7 1.417(3) . ?
Cl2 O10 1.418(4) . ?
Cl2 O9 1.428(4) . ?
O6 H2A 0.837(19) . ?
O6 H2B 0.842(19) . ?
N5 C38 1.331(5) . ?
N5 C41 1.396(6) . ?
N6 C43 1.370(5) . ?
N6 C46 1.378(5) . ?
N7 C51 1.355(6) . ?
N7 C48 1.377(6) . ?
N8 C56 1.346(6) . ?
N8 C53 1.386(6) . ?
C38 C39 1.449(6) . ?
C38 C57 1.451(6) . ?
C39 C40 1.352(6) . ?
C39 C58 1.521(6) . ?
C40 C41 1.455(6) . ?
C40 C60 1.489(6) . ?
C41 C42 1.348(6) . ?
C42 C43 1.404(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.429(6) . ?
C44 C45 1.371(6) . ?
C44 C62 1.507(6) . ?
C45 C46 1.437(6) . ?
C45 C64 1.500(6) . ?
C46 C47 1.375(6) . ?
C47 C48 1.383(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.440(6) . ?
C49 C50 1.365(7) . ?
C49 C66 1.498(7) . ?
C50 C51 1.434(7) . ?
C50 C68 1.519(8) . ?
C51 C52 1.419(7) . ?
C52 C53 1.355(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.460(7) . ?
C54 C55 1.358(7) . ?
C54 C70 1.499(7) . ?
C55 C56 1.440(6) . ?
C55 C72 1.497(6) . ?
C56 C57 1.462(6) . ?
C57 C74 1.371(6) . ?
C58 C59 1.500(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.523(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.519(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.526(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.508(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.445(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.464(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.517(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C74 1.433(9) 2_554 ?
C74 H74A 0.9500 . ?
Cl1S O3S 1.420(4) . ?
Cl1S O2S 1.421(4) . ?
Cl1S O4S 1.428(4) . ?
Cl1S O1S 1.436(4) . ?
Cl2S O8S 1.421(4) . ?
Cl2S O7S 1.423(4) . ?
Cl2S O5S 1.429(4) . ?
Cl2S O6S 1.441(4) . ?
C1S Cl4 1.747(7) . ?
C1S Cl3 1.749(6) . ?
C1S Cl5 1.765(6) . ?
C1S H1SA 1.0000 . ?
C2S Cl6 1.717(8) . ?
C2S Cl8 1.732(9) . ?
C2S Cl7 1.789(8) . ?
C2S H2SA 1.0000 . ?
C3S Cl10 1.734(8) . ?
C3S Cl11 1.770(9) . ?
C3S Cl9 1.773(8) . ?
C3S H3SA 1.0000 . ?
C4S Cl14 1.739(8) . ?
C4S Cl12 1.746(7) . ?
C4S Cl13 1.750(8) . ?
C4S H4SA 1.0000 . ?

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
N2 Fe1 N3 90.77(14) . . ?
N2 Fe1 N4 178.95(15) . . ?
N3 Fe1 N4 89.91(14) . . ?
N2 Fe1 N1 89.67(14) . . ?
N3 Fe1 N1 176.53(14) . . ?
N4 Fe1 N1 89.60(14) . . ?
N2 Fe1 O1 89.92(14) . . ?
N3 Fe1 O1 94.99(14) . . ?
N4 Fe1 O1 90.82(14) . . ?
N1 Fe1 O1 88.45(13) . . ?
N2 Fe1 O2 87.75(13) . . ?
N3 Fe1 O2 90.12(13) . . ?
N4 Fe1 O2 91.45(13) . . ?
N1 Fe1 O2 86.46(13) . . ?
O1 Fe1 O2 174.41(13) . . ?
O5 Cl1 O4 110.8(3) . . ?
O5 Cl1 O3 110.3(2) . . ?
O4 Cl1 O3 111.3(2) . . ?
O5 Cl1 O2 107.9(2) . . ?
O4 Cl1 O2 108.7(2) . . ?
O3 Cl1 O2 107.9(2) . . ?
Fe1 O1 H1A 103(4) . . ?
Fe1 O1 H1B 119(4) . . ?
H1A O1 H1B 118(5) . . ?
Cl1 O2 Fe1 134.27(18) . . ?
C1 N1 C4 106.7(4) . . ?
C1 N1 Fe1 128.5(3) . . ?
C4 N1 Fe1 124.7(3) . . ?
C6 N2 C9 105.9(4) . . ?
C6 N2 Fe1 128.1(3) . . ?
C9 N2 Fe1 125.8(3) . . ?
C14 N3 C11 106.2(3) . . ?
C14 N3 Fe1 127.5(3) . . ?
C11 N3 Fe1 126.2(3) . . ?
C19 N4 C16 107.2(4) . . ?
C19 N4 Fe1 126.1(3) . . ?
C16 N4 Fe1 125.1(3) . . ?
N1 C1 C2 110.7(4) . . ?
N1 C1 C20 120.3(4) . . ?
C2 C1 C20 129.0(4) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 C21 126.4(4) . . ?
C1 C2 C21 126.2(4) . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 C23 129.1(4) . . ?
C4 C3 C23 124.1(4) . . ?
C5 C4 N1 124.9(4) . . ?
C5 C4 C3 126.4(4) . . ?
N1 C4 C3 108.3(4) . . ?
C4 C5 C6 127.3(4) . . ?
C4 C5 H5A 116.3 . . ?
C6 C5 H5A 116.3 . . ?
N2 C6 C5 124.0(4) . . ?
N2 C6 C7 111.2(4) . . ?
C5 C6 C7 124.9(4) . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 C25 127.9(4) . . ?
C6 C7 C25 125.4(4) . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 C27 127.2(4) . . ?
C9 C8 C27 126.2(4) . . ?
C10 C9 N2 123.7(4) . . ?
C10 C9 C8 126.4(4) . . ?
N2 C9 C8 109.7(4) . . ?
C9 C10 C11 128.0(4) . . ?
C9 C10 H10A 116.0 . . ?
C11 C10 H10A 116.0 . . ?
N3 C11 C10 123.8(4) . . ?
N3 C11 C12 109.8(4) . . ?
C10 C11 C12 126.3(4) . . ?
C13 C12 C11 106.6(4) . . ?
C13 C12 C29 128.2(4) . . ?
C11 C12 C29 125.2(4) . . ?
C12 C13 C14 106.8(4) . . ?
C12 C13 C31 128.5(4) . . ?
C14 C13 C31 124.6(4) . . ?
N3 C14 C15 123.0(4) . . ?
N3 C14 C13 110.6(4) . . ?
C15 C14 C13 126.4(4) . . ?
C16 C15 C14 127.9(4) . . ?
C16 C15 H15A 116.0 . . ?
C14 C15 H15A 116.0 . . ?
C15 C16 N4 124.0(4) . . ?
C15 C16 C17 127.7(4) . . ?
N4 C16 C17 108.3(4) . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 C33 128.5(4) . . ?
C16 C17 C33 124.3(4) . . ?
C17 C18 C19 106.2(4) . . ?
C17 C18 C35 126.5(4) . . ?
C19 C18 C35 126.5(4) . . ?
N4 C19 C18 110.9(4) . . ?
N4 C19 C20 121.9(4) . . ?
C18 C19 C20 127.2(4) . . ?
C37 C20 C19 122.0(4) . . ?
C37 C20 C1 116.3(4) . . ?
C19 C20 C1 120.9(4) . . ?
C22 C21 C2 113.7(4) . . ?
C22 C21 H21A 108.8 . . ?
C2 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C2 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.1(4) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 111.3(4) . . ?
C7 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C7 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.2(4) . . ?
C8 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C8 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 114.1(4) . . ?
C12 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C12 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.1(4) . . ?
C13 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C13 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.2(4) . . ?
C17 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C17 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 111.1(4) . . ?
C18 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C18 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C37 124.2(5) . 2_454 ?
C20 C37 H37A 117.9 . . ?
C37 C37 H37A 117.9 2_454 . ?
N6 Fe2 N7 90.67(15) . . ?
N6 Fe2 N8 179.47(15) . . ?
N7 Fe2 N8 89.64(15) . . ?
N6 Fe2 N5 90.30(15) . . ?
N7 Fe2 N5 177.63(15) . . ?
N8 Fe2 N5 89.41(15) . . ?
N6 Fe2 O6 89.61(14) . . ?
N7 Fe2 O6 94.38(14) . . ?
N8 Fe2 O6 89.94(14) . . ?
N5 Fe2 O6 87.78(13) . . ?
N6 Fe2 O7 88.09(13) . . ?
N7 Fe2 O7 90.09(13) . . ?
N8 Fe2 O7 92.34(13) . . ?
N5 Fe2 O7 87.78(13) . . ?
O6 Fe2 O7 174.99(13) . . ?
O8 Cl2 O7 108.9(3) . . ?
O8 Cl2 O10 110.6(3) . . ?
O7 Cl2 O10 107.5(2) . . ?
O8 Cl2 O9 110.4(3) . . ?
O7 Cl2 O9 108.7(2) . . ?
O10 Cl2 O9 110.5(3) . . ?
Fe2 O6 H2A 103(4) . . ?
Fe2 O6 H2B 117(4) . . ?
H2A O6 H2B 118(5) . . ?
Cl2 O7 Fe2 132.96(19) . . ?
C38 N5 C41 106.5(4) . . ?
C38 N5 Fe2 128.7(3) . . ?
C41 N5 Fe2 124.8(3) . . ?
C43 N6 C46 106.4(4) . . ?
C43 N6 Fe2 127.1(3) . . ?
C46 N6 Fe2 126.2(3) . . ?
C51 N7 C48 106.9(4) . . ?
C51 N7 Fe2 127.2(3) . . ?
C48 N7 Fe2 125.9(3) . . ?
C56 N8 C53 106.5(4) . . ?
C56 N8 Fe2 126.6(3) . . ?
C53 N8 Fe2 125.4(3) . . ?
N5 C38 C39 110.7(4) . . ?
N5 C38 C57 120.5(4) . . ?
C39 C38 C57 128.6(4) . . ?
C40 C39 C38 107.3(4) . . ?
C40 C39 C58 126.0(4) . . ?
C38 C39 C58 126.6(4) . . ?
C39 C40 C41 106.0(4) . . ?
C39 C40 C60 129.4(4) . . ?
C41 C40 C60 124.5(4) . . ?
C42 C41 N5 124.5(4) . . ?
C42 C41 C40 125.8(4) . . ?
N5 C41 C40 109.2(4) . . ?
C41 C42 C43 128.3(4) . . ?
C41 C42 H42A 115.9 . . ?
C43 C42 H42A 115.9 . . ?
N6 C43 C42 123.7(4) . . ?
N6 C43 C44 110.1(4) . . ?
C42 C43 C44 126.2(4) . . ?
C45 C44 C43 107.2(4) . . ?
C45 C44 C62 128.3(4) . . ?
C43 C44 C62 124.4(4) . . ?
C44 C45 C46 106.4(4) . . ?
C44 C45 C64 127.7(4) . . ?
C46 C45 C64 125.9(4) . . ?
C47 C46 N6 124.0(4) . . ?
C47 C46 C45 126.0(4) . . ?
N6 C46 C45 109.9(4) . . ?
C46 C47 C48 128.0(4) . . ?
C46 C47 H47A 116.0 . . ?
C48 C47 H47A 116.0 . . ?
N7 C48 C47 124.2(4) . . ?
N7 C48 C49 109.3(4) . . ?
C47 C48 C49 126.5(4) . . ?
C50 C49 C48 106.7(4) . . ?
C50 C49 C66 128.9(5) . . ?
C48 C49 C66 124.4(5) . . ?
C49 C50 C51 106.8(4) . . ?
C49 C50 C68 128.8(5) . . ?
C51 C50 C68 124.3(5) . . ?
N7 C51 C52 123.6(4) . . ?
N7 C51 C50 110.2(4) . . ?
C52 C51 C50 126.1(5) . . ?
C53 C52 C51 127.6(5) . . ?
C53 C52 H52A 116.2 . . ?
C51 C52 H52A 116.2 . . ?
C52 C53 N8 123.8(4) . . ?
C52 C53 C54 127.5(5) . . ?
N8 C53 C54 108.6(4) . . ?
C55 C54 C53 107.0(4) . . ?
C55 C54 C70 128.6(5) . . ?
C53 C54 C70 124.3(5) . . ?
C54 C55 C56 106.3(4) . . ?
C54 C55 C72 127.2(4) . . ?
C56 C55 C72 125.9(4) . . ?
N8 C56 C55 111.3(4) . . ?
N8 C56 C57 121.1(4) . . ?
C55 C56 C57 127.5(4) . . ?
C74 C57 C38 117.2(4) . . ?
C74 C57 C56 120.1(4) . . ?
C38 C57 C56 121.7(4) . . ?
C59 C58 C39 113.8(4) . . ?
C59 C58 H58A 108.8 . . ?
C39 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C39 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C40 C60 C61 112.3(4) . . ?
C40 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
C40 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C62 C63 112.3(4) . . ?
C44 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C44 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C45 C64 C65 110.9(4) . . ?
C45 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C45 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C49 C66 C67 114.2(5) . . ?
C49 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
C49 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C50 111.2(6) . . ?
C69 C68 H68A 109.4 . . ?
C50 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C50 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C54 113.2(5) . . ?
C71 C70 H70A 108.9 . . ?
C54 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C54 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C55 C72 C73 110.8(4) . . ?
C55 C72 H72A 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C55 C72 H72B 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C57 C74 C74 125.3(5) . 2_554 ?
C57 C74 H74A 117.4 . . ?
C74 C74 H74A 117.4 2_554 . ?
O3S Cl1S O2S 110.7(3) . . ?
O3S Cl1S O4S 110.6(2) . . ?
O2S Cl1S O4S 109.5(3) . . ?
O3S Cl1S O1S 108.9(3) . . ?
O2S Cl1S O1S 109.4(3) . . ?
O4S Cl1S O1S 107.6(2) . . ?
O8S Cl2S O7S 110.9(3) . . ?
O8S Cl2S O5S 110.3(2) . . ?
O7S Cl2S O5S 109.9(3) . . ?
O8S Cl2S O6S 108.4(3) . . ?
O7S Cl2S O6S 109.1(2) . . ?
O5S Cl2S O6S 108.2(2) . . ?
Cl4 C1S Cl3 110.2(3) . . ?
Cl4 C1S Cl5 111.4(3) . . ?
Cl3 C1S Cl5 108.6(3) . . ?
Cl4 C1S H1SA 108.9 . . ?
Cl3 C1S H1SA 108.9 . . ?
Cl5 C1S H1SA 108.9 . . ?
Cl6 C2S Cl8 111.7(5) . . ?
Cl6 C2S Cl7 112.9(4) . . ?
Cl8 C2S Cl7 115.6(5) . . ?
Cl6 C2S H2SA 105.2 . . ?
Cl8 C2S H2SA 105.2 . . ?
Cl7 C2S H2SA 105.2 . . ?
Cl10 C3S Cl11 108.9(4) . . ?
Cl10 C3S Cl9 110.5(5) . . ?
Cl11 C3S Cl9 107.7(4) . . ?
Cl10 C3S H3SA 109.9 . . ?
Cl11 C3S H3SA 109.9 . . ?
Cl9 C3S H3SA 109.9 . . ?
Cl14 C4S Cl12 108.4(4) . . ?
Cl14 C4S Cl13 109.7(4) . . ?
Cl12 C4S Cl13 111.4(4) . . ?
Cl14 C4S H4SA 109.1 . . ?
Cl12 C4S H4SA 109.1 . . ?
Cl13 C4S H4SA 109.1 . . ?

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
O5 Cl1 O2 Fe1 -68.4(3) . . . . ?
O4 Cl1 O2 Fe1 51.8(3) . . . . ?
O3 Cl1 O2 Fe1 172.5(3) . . . . ?
C4 N1 C1 C2 3.2(5) . . . . ?
Fe1 N1 C1 C2 -177.3(3) . . . . ?
C4 N1 C1 C20 -174.4(4) . . . . ?
Fe1 N1 C1 C20 5.2(6) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
C20 C1 C2 C3 176.4(4) . . . . ?
N1 C1 C2 C21 176.4(4) . . . . ?
C20 C1 C2 C21 -6.3(7) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C21 C2 C3 C4 -179.1(4) . . . . ?
C1 C2 C3 C23 -178.3(4) . . . . ?
C21 C2 C3 C23 4.5(8) . . . . ?
C1 N1 C4 C5 168.6(4) . . . . ?
Fe1 N1 C4 C5 -11.0(6) . . . . ?
C1 N1 C4 C3 -4.2(5) . . . . ?
Fe1 N1 C4 C3 176.2(3) . . . . ?
C2 C3 C4 C5 -168.9(4) . . . . ?
C23 C3 C4 C5 7.8(7) . . . . ?
C2 C3 C4 N1 3.8(5) . . . . ?
C23 C3 C4 N1 -179.5(4) . . . . ?
N1 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C6 170.9(4) . . . . ?
C9 N2 C6 C5 -179.5(4) . . . . ?
Fe1 N2 C6 C5 -5.0(6) . . . . ?
C9 N2 C6 C7 -0.1(4) . . . . ?
Fe1 N2 C6 C7 174.5(3) . . . . ?
C4 C5 C6 N2 9.3(7) . . . . ?
C4 C5 C6 C7 -170.0(4) . . . . ?
N2 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C8 179.3(4) . . . . ?
N2 C6 C7 C25 -176.6(4) . . . . ?
C5 C6 C7 C25 2.8(7) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C25 C7 C8 C9 176.7(4) . . . . ?
C6 C7 C8 C27 -178.6(4) . . . . ?
C25 C7 C8 C27 -2.3(7) . . . . ?
C6 N2 C9 C10 -174.6(4) . . . . ?
Fe1 N2 C9 C10 10.6(6) . . . . ?
C6 N2 C9 C8 0.4(4) . . . . ?
Fe1 N2 C9 C8 -174.4(3) . . . . ?
C7 C8 C9 C10 174.3(4) . . . . ?
C27 C8 C9 C10 -6.7(7) . . . . ?
C7 C8 C9 N2 -0.5(5) . . . . ?
C27 C8 C9 N2 178.6(4) . . . . ?
N2 C9 C10 C11 2.3(7) . . . . ?
C8 C9 C10 C11 -171.8(4) . . . . ?
C14 N3 C11 C10 177.1(4) . . . . ?
Fe1 N3 C11 C10 -1.0(6) . . . . ?
C14 N3 C11 C12 -0.3(5) . . . . ?
Fe1 N3 C11 C12 -178.4(3) . . . . ?
C9 C10 C11 N3 -7.4(7) . . . . ?
C9 C10 C11 C12 169.5(4) . . . . ?
N3 C11 C12 C13 1.1(5) . . . . ?
C10 C11 C12 C13 -176.2(4) . . . . ?
N3 C11 C12 C29 -178.8(4) . . . . ?
C10 C11 C12 C29 3.9(7) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C29 C12 C13 C14 178.5(4) . . . . ?
C11 C12 C13 C31 -178.2(4) . . . . ?
C29 C12 C13 C31 1.8(8) . . . . ?
C11 N3 C14 C15 -179.7(4) . . . . ?
Fe1 N3 C14 C15 -1.7(6) . . . . ?
C11 N3 C14 C13 -0.6(5) . . . . ?
Fe1 N3 C14 C13 177.5(3) . . . . ?
C12 C13 C14 N3 1.3(5) . . . . ?
C31 C13 C14 N3 178.2(4) . . . . ?
C12 C13 C14 C15 -179.6(4) . . . . ?
C31 C13 C14 C15 -2.7(7) . . . . ?
N3 C14 C15 C16 -5.5(7) . . . . ?
C13 C14 C15 C16 175.5(5) . . . . ?
C14 C15 C16 N4 -2.9(8) . . . . ?
C14 C15 C16 C17 178.0(4) . . . . ?
C19 N4 C16 C15 -176.6(4) . . . . ?
Fe1 N4 C16 C15 17.2(6) . . . . ?
C19 N4 C16 C17 2.7(5) . . . . ?
Fe1 N4 C16 C17 -163.5(3) . . . . ?
C15 C16 C17 C18 178.5(5) . . . . ?
N4 C16 C17 C18 -0.7(5) . . . . ?
C15 C16 C17 C33 -1.5(8) . . . . ?
N4 C16 C17 C33 179.3(4) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C33 C17 C18 C19 178.6(4) . . . . ?
C16 C17 C18 C35 169.2(4) . . . . ?
C33 C17 C18 C35 -10.8(8) . . . . ?
C16 N4 C19 C18 -3.7(5) . . . . ?
Fe1 N4 C19 C18 162.4(3) . . . . ?
C16 N4 C19 C20 173.9(4) . . . . ?
Fe1 N4 C19 C20 -20.0(6) . . . . ?
C17 C18 C19 N4 3.2(5) . . . . ?
C35 C18 C19 N4 -167.3(4) . . . . ?
C17 C18 C19 C20 -174.2(4) . . . . ?
C35 C18 C19 C20 15.2(7) . . . . ?
N4 C19 C20 C37 -124.6(5) . . . . ?
C18 C19 C20 C37 52.5(6) . . . . ?
N4 C19 C20 C1 44.5(6) . . . . ?
C18 C19 C20 C1 -138.3(5) . . . . ?
N1 C1 C20 C37 133.8(4) . . . . ?
C2 C1 C20 C37 -43.2(7) . . . . ?
N1 C1 C20 C19 -35.9(6) . . . . ?
C2 C1 C20 C19 147.1(4) . . . . ?
C3 C2 C21 C22 116.0(5) . . . . ?
C1 C2 C21 C22 -60.7(6) . . . . ?
C2 C3 C23 C24 88.1(6) . . . . ?
C4 C3 C23 C24 -87.8(6) . . . . ?
C8 C7 C25 C26 -102.1(6) . . . . ?
C6 C7 C25 C26 73.6(6) . . . . ?
C7 C8 C27 C28 83.5(6) . . . . ?
C9 C8 C27 C28 -95.3(5) . . . . ?
C13 C12 C29 C30 107.3(6) . . . . ?
C11 C12 C29 C30 -72.8(6) . . . . ?
C12 C13 C31 C32 93.2(6) . . . . ?
C14 C13 C31 C32 -83.0(6) . . . . ?
C18 C17 C33 C34 -96.3(6) . . . . ?
C16 C17 C33 C34 83.7(6) . . . . ?
C17 C18 C35 C36 -81.7(6) . . . . ?
C19 C18 C35 C36 87.0(5) . . . . ?
C19 C20 C37 C37 3.0(5) . . . 2_454 ?
C1 C20 C37 C37 -166.6(3) . . . 2_454 ?
O8 Cl2 O7 Fe2 62.8(4) . . . . ?
O10 Cl2 O7 Fe2 -177.2(3) . . . . ?
O9 Cl2 O7 Fe2 -57.5(4) . . . . ?
C41 N5 C38 C39 -3.3(5) . . . . ?
Fe2 N5 C38 C39 178.4(3) . . . . ?
C41 N5 C38 C57 173.2(4) . . . . ?
Fe2 N5 C38 C57 -5.1(6) . . . . ?
N5 C38 C39 C40 0.8(5) . . . . ?
C57 C38 C39 C40 -175.4(4) . . . . ?
N5 C38 C39 C58 -176.6(4) . . . . ?
C57 C38 C39 C58 7.3(7) . . . . ?
C38 C39 C40 C41 2.0(5) . . . . ?
C58 C39 C40 C41 179.3(4) . . . . ?
C38 C39 C40 C60 178.2(4) . . . . ?
C58 C39 C40 C60 -4.4(8) . . . . ?
C38 N5 C41 C42 -167.8(4) . . . . ?
Fe2 N5 C41 C42 10.6(6) . . . . ?
C38 N5 C41 C40 4.5(5) . . . . ?
Fe2 N5 C41 C40 -177.1(3) . . . . ?
C39 C40 C41 C42 168.1(4) . . . . ?
C60 C40 C41 C42 -8.4(7) . . . . ?
C39 C40 C41 N5 -4.0(5) . . . . ?
C60 C40 C41 N5 179.5(4) . . . . ?
N5 C41 C42 C43 -0.1(7) . . . . ?
C40 C41 C42 C43 -171.1(4) . . . . ?
C46 N6 C43 C42 -179.1(4) . . . . ?
Fe2 N6 C43 C42 6.6(6) . . . . ?
C46 N6 C43 C44 2.0(5) . . . . ?
Fe2 N6 C43 C44 -172.3(3) . . . . ?
C41 C42 C43 N6 -9.2(7) . . . . ?
C41 C42 C43 C44 169.4(4) . . . . ?
N6 C43 C44 C45 -1.6(5) . . . . ?
C42 C43 C44 C45 179.6(4) . . . . ?
N6 C43 C44 C62 175.7(4) . . . . ?
C42 C43 C44 C62 -3.2(7) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C62 C44 C45 C46 -176.7(4) . . . . ?
C43 C44 C45 C64 179.0(4) . . . . ?
C62 C44 C45 C64 1.9(7) . . . . ?
C43 N6 C46 C47 176.4(4) . . . . ?
Fe2 N6 C46 C47 -9.2(6) . . . . ?
C43 N6 C46 C45 -1.8(4) . . . . ?
Fe2 N6 C46 C45 172.6(3) . . . . ?
C44 C45 C46 C47 -177.3(4) . . . . ?
C64 C45 C46 C47 4.1(7) . . . . ?
C44 C45 C46 N6 0.8(5) . . . . ?
C64 C45 C46 N6 -177.8(4) . . . . ?
N6 C46 C47 C48 -0.2(7) . . . . ?
C45 C46 C47 C48 177.7(4) . . . . ?
C51 N7 C48 C47 179.6(4) . . . . ?
Fe2 N7 C48 C47 0.8(6) . . . . ?
C51 N7 C48 C49 -0.4(5) . . . . ?
Fe2 N7 C48 C49 -179.2(3) . . . . ?
C46 C47 C48 N7 4.7(7) . . . . ?
C46 C47 C48 C49 -175.3(5) . . . . ?
N7 C48 C49 C50 1.3(6) . . . . ?
C47 C48 C49 C50 -178.7(5) . . . . ?
N7 C48 C49 C66 -178.9(5) . . . . ?
C47 C48 C49 C66 1.1(8) . . . . ?
C48 C49 C50 C51 -1.6(6) . . . . ?
C66 C49 C50 C51 178.6(5) . . . . ?
C48 C49 C50 C68 175.0(6) . . . . ?
C66 C49 C50 C68 -4.8(10) . . . . ?
C48 N7 C51 C52 177.2(5) . . . . ?
Fe2 N7 C51 C52 -4.0(7) . . . . ?
C48 N7 C51 C50 -0.6(5) . . . . ?
Fe2 N7 C51 C50 178.2(3) . . . . ?
C49 C50 C51 N7 1.4(6) . . . . ?
C68 C50 C51 N7 -175.4(5) . . . . ?
C49 C50 C51 C52 -176.3(5) . . . . ?
C68 C50 C51 C52 6.9(9) . . . . ?
N7 C51 C52 C53 6.5(9) . . . . ?
C50 C51 C52 C53 -176.0(5) . . . . ?
C51 C52 C53 N8 6.3(9) . . . . ?
C51 C52 C53 C54 -176.7(5) . . . . ?
C56 N8 C53 C52 173.3(5) . . . . ?
Fe2 N8 C53 C52 -19.9(7) . . . . ?
C56 N8 C53 C54 -4.1(5) . . . . ?
Fe2 N8 C53 C54 162.6(3) . . . . ?
C52 C53 C54 C55 -175.5(5) . . . . ?
N8 C53 C54 C55 1.9(5) . . . . ?
C52 C53 C54 C70 7.1(9) . . . . ?
N8 C53 C54 C70 -175.5(5) . . . . ?
C53 C54 C55 C56 1.1(5) . . . . ?
C70 C54 C55 C56 178.3(5) . . . . ?
C53 C54 C55 C72 -170.1(4) . . . . ?
C70 C54 C55 C72 7.2(9) . . . . ?
C53 N8 C56 C55 4.9(5) . . . . ?
Fe2 N8 C56 C55 -161.6(3) . . . . ?
C53 N8 C56 C57 -172.7(4) . . . . ?
Fe2 N8 C56 C57 20.7(6) . . . . ?
C54 C55 C56 N8 -3.8(5) . . . . ?
C72 C55 C56 N8 167.5(4) . . . . ?
C54 C55 C56 C57 173.7(4) . . . . ?
C72 C55 C56 C57 -15.1(7) . . . . ?
N5 C38 C57 C74 -133.5(4) . . . . ?
C39 C38 C57 C74 42.3(6) . . . . ?
N5 C38 C57 C56 34.8(6) . . . . ?
C39 C38 C57 C56 -149.4(4) . . . . ?
N8 C56 C57 C74 124.4(5) . . . . ?
C55 C56 C57 C74 -52.8(6) . . . . ?
N8 C56 C57 C38 -43.6(6) . . . . ?
C55 C56 C57 C38 139.2(5) . . . . ?
C40 C39 C58 C59 -117.5(5) . . . . ?
C38 C39 C58 C59 59.4(6) . . . . ?
C39 C40 C60 C61 -93.4(6) . . . . ?
C41 C40 C60 C61 82.2(6) . . . . ?
C45 C44 C62 C63 100.8(6) . . . . ?
C43 C44 C62 C63 -75.9(6) . . . . ?
C44 C45 C64 C65 -82.9(6) . . . . ?
C46 C45 C64 C65 95.4(5) . . . . ?
C50 C49 C66 C67 -107.7(7) . . . . ?
C48 C49 C66 C67 72.5(7) . . . . ?
C49 C50 C68 C69 91.8(8) . . . . ?
C51 C50 C68 C69 -92.1(8) . . . . ?
C55 C54 C70 C71 100.5(7) . . . . ?
C53 C54 C70 C71 -82.7(7) . . . . ?
C54 C55 C72 C73 86.8(6) . . . . ?
C56 C55 C72 C73 -82.7(6) . . . . ?
C38 C57 C74 C74 165.3(3) . . . 2_554 ?
C56 C57 C74 C74 -3.3(5) . . . 2_554 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O1S 0.838(19) 2.00(3) 2.761(5) 150(5) 2_454
O1 H1B O4S 0.831(19) 2.11(2) 2.931(5) 168(5) .
O6 H2B O5S 0.842(19) 2.09(2) 2.926(5) 173(5) .
O6 H2A O6S 0.837(19) 1.98(3) 2.767(5) 158(5) 2_554

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.099

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_21nova_0m
_database_code_depnum_ccdc_archive 'CCDC 1052188'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H92 Cl14 Fe4 N8'
_chemical_formula_weight         1837.27

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.165(5)
_cell_length_b                   18.236(5)
_cell_length_c                   15.623(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.044(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4209(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29756
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7814
_reflns_number_gt                6090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97


_refine_special_details          
;
 The CH2Cl2 solvent molecule has two orientation disorder with 52:48 ratio. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+7.1955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7814
_refine_ls_number_parameters     496
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44248(3) 0.42045(3) 0.70922(3) 0.02317(14) Uani 1 1 d . . . . .
Fe2 Fe 0.34614(4) 0.19897(3) 0.79339(3) 0.03422(16) Uani 1 1 d . . . . .
Cl1 Cl 0.50282(7) 0.53164(5) 0.73591(5) 0.0318(2) Uani 1 1 d . . . . .
Cl2 Cl 0.34896(8) 0.26835(5) 0.67850(5) 0.0389(2) Uani 1 1 d . . . . .
Cl3 Cl 0.32265(8) 0.26508(5) 0.90277(6) 0.0419(3) Uani 1 1 d . . . . .
Cl4 Cl 0.23732(8) 0.11938(5) 0.75684(7) 0.0466(3) Uani 1 1 d . . . . .
Cl5 Cl 0.47689(9) 0.14204(6) 0.82957(8) 0.0551(3) Uani 1 1 d . . . . .
N1 N 0.33735(19) 0.42931(14) 0.77178(17) 0.0215(6) Uani 1 1 d . . . . .
N2 N 0.3508(2) 0.43323(15) 0.59311(17) 0.0261(6) Uani 1 1 d . . . . .
N3 N 0.5247(2) 0.36950(16) 0.64190(17) 0.0282(7) Uani 1 1 d . . . . .
N4 N 0.5131(2) 0.36892(15) 0.82104(17) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.3460(2) 0.43516(17) 0.8582(2) 0.0225(7) Uani 1 1 d . . . . .
C2 C 0.2593(2) 0.44577(19) 0.8810(2) 0.0258(7) Uani 1 1 d . . . . .
C3 C 0.1965(2) 0.44693(19) 0.8039(2) 0.0279(8) Uani 1 1 d . . . . .
C4 C 0.2453(2) 0.43906(18) 0.7341(2) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.2116(3) 0.44823(18) 0.6462(2) 0.0278(8) Uani 1 1 d . . . . .
H5A H 0.1480 0.4546 0.6277 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2613(2) 0.44930(19) 0.5795(2) 0.0274(8) Uani 1 1 d . . . . .
C7 C 0.2252(3) 0.4681(2) 0.4891(2) 0.0328(8) Uani 1 1 d . . . . .
C8 C 0.2954(3) 0.4637(2) 0.4477(2) 0.0321(8) Uani 1 1 d . . . . .
C9 C 0.3733(3) 0.43998(19) 0.5122(2) 0.0280(8) Uani 1 1 d . . . . .
C10 C 0.4565(3) 0.41953(18) 0.4974(2) 0.0294(8) Uani 1 1 d . . . . .
H10A H 0.4669 0.4311 0.4413 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5265(3) 0.38394(19) 0.5555(2) 0.0278(8) Uani 1 1 d . . . . .
C12 C 0.6044(3) 0.3505(2) 0.5342(2) 0.0335(9) Uani 1 1 d . . . . .
C13 C 0.6475(3) 0.3112(2) 0.6073(2) 0.0419(10) Uani 1 1 d . . . . .
C14 C 0.5969(3) 0.3248(2) 0.6738(2) 0.0369(9) Uani 1 1 d . . . . .
C15 C 0.6185(3) 0.2967(2) 0.7600(2) 0.0405(10) Uani 1 1 d . . . . .
H15A H 0.6632 0.2593 0.7716 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5821(3) 0.3172(2) 0.8287(2) 0.0339(9) Uani 1 1 d . . . . .
C17 C 0.6121(3) 0.2953(2) 0.9197(2) 0.0359(9) Uani 1 1 d . . . . .
C18 C 0.5641(2) 0.33693(19) 0.9665(2) 0.0274(8) Uani 1 1 d . . . . .
C19 C 0.5035(2) 0.38176(18) 0.9023(2) 0.0224(7) Uani 1 1 d . . . . .
C20 C 0.4357(2) 0.43450(18) 0.91737(19) 0.0215(7) Uani 1 1 d . . . . .
C21 C 0.2441(3) 0.4494(2) 0.9733(2) 0.0397(10) Uani 1 1 d . . . . .
H21A H 0.1922 0.4175 0.9768 0.048 Uiso 1 1 calc R U . . .
H21B H 0.2982 0.4297 1.0145 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2256(3) 0.5255(3) 1.0024(3) 0.0533(12) Uani 1 1 d . . . . .
H22A H 0.2175 0.5237 1.0629 0.080 Uiso 1 1 calc R U . . .
H22B H 0.1705 0.5447 0.9636 0.080 Uiso 1 1 calc R U . . .
H22C H 0.2768 0.5575 0.9998 0.080 Uiso 1 1 calc R U . . .
C23 C 0.0964(3) 0.4556(2) 0.7904(3) 0.0385(9) Uani 1 1 d . . . . .
H23A H 0.0765 0.4963 0.7485 0.046 Uiso 1 1 calc R U . . .
H23B H 0.0820 0.4694 0.8470 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0433(3) 0.3875(3) 0.7558(3) 0.0597(14) Uani 1 1 d . . . . .
H24A H -0.0214 0.3967 0.7500 0.090 Uiso 1 1 calc R U . . .
H24B H 0.0625 0.3468 0.7967 0.090 Uiso 1 1 calc R U . . .
H24C H 0.0545 0.3748 0.6982 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1287(3) 0.4907(3) 0.4513(2) 0.0426(10) Uani 1 1 d . . . . .
H25A H 0.1170 0.4885 0.3864 0.051 Uiso 1 1 calc R U . . .
H25B H 0.0877 0.4552 0.4706 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1068(3) 0.5665(3) 0.4781(3) 0.0527(12) Uani 1 1 d . . . . .
H26A H 0.0440 0.5785 0.4497 0.079 Uiso 1 1 calc R U . . .
H26B H 0.1475 0.6020 0.4599 0.079 Uiso 1 1 calc R U . . .
H26C H 0.1145 0.5684 0.5420 0.079 Uiso 1 1 calc R U . . .
C27 C 0.2937(3) 0.4766(2) 0.3523(2) 0.0430(10) Uani 1 1 d . . . . .
H27A H 0.3509 0.5005 0.3473 0.052 Uiso 1 1 calc R U . . .
H27B H 0.2433 0.5104 0.3273 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2819(5) 0.4054(3) 0.2991(3) 0.0769(19) Uani 1 1 d . . . . .
H28A H 0.2881 0.4156 0.2392 0.115 Uiso 1 1 calc R U . . .
H28B H 0.2218 0.3848 0.2974 0.115 Uiso 1 1 calc R U . . .
H28C H 0.3284 0.3701 0.3269 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6282(3) 0.3540(2) 0.4463(2) 0.0375(9) Uani 1 1 d . . . . .
H29A H 0.6944 0.3477 0.4543 0.045 Uiso 1 1 calc R U . . .
H29B H 0.6121 0.4030 0.4202 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5798(4) 0.2956(2) 0.3832(3) 0.0498(12) Uani 1 1 d . . . . .
H30A H 0.5946 0.3020 0.3258 0.075 Uiso 1 1 calc R U . . .
H30B H 0.5143 0.3004 0.3769 0.075 Uiso 1 1 calc R U . . .
H30C H 0.5994 0.2469 0.4064 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7303(3) 0.2628(3) 0.6196(3) 0.0583(14) Uani 1 1 d . . . . .
H31A H 0.7162 0.2145 0.6422 0.070 Uiso 1 1 calc R U . . .
H31B H 0.7451 0.2546 0.5617 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8110(4) 0.2944(4) 0.6812(4) 0.0720(16) Uani 1 1 d . . . . .
H32A H 0.8624 0.2608 0.6863 0.108 Uiso 1 1 calc R U . . .
H32B H 0.7975 0.3014 0.7391 0.108 Uiso 1 1 calc R U . . .
H32C H 0.8262 0.3418 0.6586 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6831(3) 0.2375(3) 0.9523(3) 0.0488(11) Uani 1 1 d . . . . .
H33A H 0.6787 0.2215 1.0117 0.059 Uiso 1 1 calc R U . . .
H33B H 0.6709 0.1943 0.9129 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7767(4) 0.2645(3) 0.9557(3) 0.0606(14) Uani 1 1 d . . . . .
H34A H 0.8204 0.2259 0.9795 0.091 Uiso 1 1 calc R U . . .
H34B H 0.7887 0.3079 0.9936 0.091 Uiso 1 1 calc R U . . .
H34C H 0.7826 0.2774 0.8964 0.091 Uiso 1 1 calc R U . . .
C35 C 0.5686(3) 0.3324(2) 1.0635(2) 0.0334(9) Uani 1 1 d . . . . .
H35A H 0.6329 0.3295 1.0951 0.040 Uiso 1 1 calc R U . . .
H35B H 0.5430 0.3779 1.0824 0.040 Uiso 1 1 calc R U . . .
C36 C 0.5199(6) 0.2692(4) 1.0889(3) 0.122(3) Uani 1 1 d . . . . .
H36A H 0.5332 0.2653 1.1531 0.183 Uiso 1 1 calc R U . . .
H36B H 0.5393 0.2243 1.0641 0.183 Uiso 1 1 calc R U . . .
H36C H 0.4546 0.2760 1.0665 0.183 Uiso 1 1 calc R U . . .
C37 C 0.4553(2) 0.49060(18) 0.9763(2) 0.0232(7) Uani 1 1 d . . . . .
H37A H 0.4063 0.5192 0.9866 0.028 Uiso 1 1 calc R U . . .
C1S C 0.0005(10) 0.3707(7) 0.1107(10) 0.066(4) Uani 0.522(13) 1 d . . P A 1
H1SA H 0.0139 0.3227 0.1405 0.080 Uiso 0.522(13) 1 calc R U P A 1
H1SB H -0.0592 0.3874 0.1187 0.080 Uiso 0.522(13) 1 calc R U P A 1
Cl1S Cl -0.0030(4) 0.3612(7) 0.0045(5) 0.133(3) Uani 0.522(13) 1 d . . P A 1
Cl2S Cl 0.0867(3) 0.4365(3) 0.1598(5) 0.094(2) Uani 0.522(13) 1 d . . P A 1
C1SA C -0.0071(10) 0.3394(10) 0.0586(13) 0.187(18) Uani 0.478(13) 1 d D . P A 2
H1SC H 0.0215 0.2904 0.0636 0.225 Uiso 0.478(13) 1 calc R U P A 2
H1SD H -0.0637 0.3367 0.0801 0.225 Uiso 0.478(13) 1 calc R U P A 2
Cl1A Cl 0.0664(5) 0.4048(7) 0.1165(7) 0.169(4) Uani 0.478(13) 1 d D . P A 2
Cl2A Cl -0.0281(5) 0.3714(4) -0.0486(8) 0.113(3) Uani 0.478(13) 1 d 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 N3 2.029(3) . ?
Fe1 N2 2.034(3) . ?
Fe1 N1 2.056(3) . ?
Fe1 N4 2.059(3) . ?
Fe1 Cl1 2.2249(11) . ?
Fe2 Cl4 2.1749(13) . ?
Fe2 Cl3 2.1853(11) . ?
Fe2 Cl5 2.1961(15) . ?
Fe2 Cl2 2.2043(11) . ?
N1 C1 1.331(4) . ?
N1 C4 1.399(4) . ?
N2 C6 1.357(5) . ?
N2 C9 1.386(4) . ?
N3 C14 1.366(5) . ?
N3 C11 1.381(4) . ?
N4 C19 1.331(4) . ?
N4 C16 1.394(5) . ?
C1 C2 1.451(5) . ?
C1 C20 1.461(5) . ?
C2 C3 1.357(5) . ?
C2 C21 1.513(5) . ?
C3 C4 1.458(5) . ?
C3 C23 1.494(5) . ?
C4 C5 1.362(5) . ?
C5 C6 1.418(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.436(5) . ?
C7 C8 1.367(6) . ?
C7 C25 1.507(6) . ?
C8 C9 1.435(5) . ?
C8 C27 1.503(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.392(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.433(5) . ?
C12 C13 1.382(5) . ?
C12 C29 1.498(5) . ?
C13 C14 1.447(5) . ?
C13 C31 1.511(6) . ?
C14 C15 1.408(5) . ?
C15 C16 1.364(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.449(5) . ?
C17 C18 1.370(5) . ?
C17 C33 1.512(6) . ?
C18 C19 1.450(5) . ?
C18 C35 1.504(4) . ?
C19 C20 1.465(5) . ?
C20 C37 1.364(4) . ?
C21 C22 1.505(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.512(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.502(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.531(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.522(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.492(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.493(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.471(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C37 1.432(7) 3_667 ?
C37 H37A 0.9500 . ?
C1S Cl1S 1.657(14) . ?
C1S Cl2S 1.813(16) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1SA Cl2A 1.735(14) . ?
C1SA Cl1A 1.739(17) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N2 88.07(12) . . ?
N3 Fe1 N1 156.31(12) . . ?
N2 Fe1 N1 88.16(11) . . ?
N3 Fe1 N4 88.16(11) . . ?
N2 Fe1 N4 158.27(12) . . ?
N1 Fe1 N4 86.75(11) . . ?
N3 Fe1 Cl1 103.87(10) . . ?
N2 Fe1 Cl1 103.42(9) . . ?
N1 Fe1 Cl1 99.76(8) . . ?
N4 Fe1 Cl1 98.26(9) . . ?
Cl4 Fe2 Cl3 109.00(5) . . ?
Cl4 Fe2 Cl5 109.85(5) . . ?
Cl3 Fe2 Cl5 110.89(5) . . ?
Cl4 Fe2 Cl2 108.80(5) . . ?
Cl3 Fe2 Cl2 110.89(5) . . ?
Cl5 Fe2 Cl2 107.38(5) . . ?
C1 N1 C4 106.2(3) . . ?
C1 N1 Fe1 125.4(2) . . ?
C4 N1 Fe1 128.1(2) . . ?
C6 N2 C9 106.3(3) . . ?
C6 N2 Fe1 128.5(2) . . ?
C9 N2 Fe1 124.3(2) . . ?
C14 N3 C11 106.2(3) . . ?
C14 N3 Fe1 128.3(2) . . ?
C11 N3 Fe1 124.7(2) . . ?
C19 N4 C16 106.2(3) . . ?
C19 N4 Fe1 125.5(2) . . ?
C16 N4 Fe1 128.2(2) . . ?
N1 C1 C2 111.8(3) . . ?
N1 C1 C20 120.4(3) . . ?
C2 C1 C20 127.7(3) . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 C21 128.1(3) . . ?
C1 C2 C21 125.6(3) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 C23 128.0(3) . . ?
C4 C3 C23 125.2(3) . . ?
C5 C4 N1 123.5(3) . . ?
C5 C4 C3 127.2(3) . . ?
N1 C4 C3 108.9(3) . . ?
C4 C5 C6 127.0(4) . . ?
C4 C5 H5A 116.5 . . ?
C6 C5 H5A 116.5 . . ?
N2 C6 C5 124.1(3) . . ?
N2 C6 C7 110.6(3) . . ?
C5 C6 C7 125.3(3) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 C25 128.5(3) . . ?
C6 C7 C25 124.9(3) . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 C27 128.2(4) . . ?
C9 C8 C27 124.8(4) . . ?
C10 C9 N2 123.3(3) . . ?
C10 C9 C8 126.9(3) . . ?
N2 C9 C8 109.6(3) . . ?
C9 C10 C11 127.4(3) . . ?
C9 C10 H10A 116.3 . . ?
C11 C10 H10A 116.3 . . ?
N3 C11 C10 123.0(3) . . ?
N3 C11 C12 110.2(3) . . ?
C10 C11 C12 126.4(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 C29 127.7(4) . . ?
C11 C12 C29 125.3(3) . . ?
C12 C13 C14 106.0(3) . . ?
C12 C13 C31 129.3(4) . . ?
C14 C13 C31 124.7(3) . . ?
N3 C14 C15 124.1(3) . . ?
N3 C14 C13 110.6(3) . . ?
C15 C14 C13 125.3(4) . . ?
C16 C15 C14 127.1(4) . . ?
C16 C15 H15A 116.5 . . ?
C14 C15 H15A 116.5 . . ?
C15 C16 N4 123.2(3) . . ?
C15 C16 C17 127.2(4) . . ?
N4 C16 C17 109.4(3) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 C33 129.1(3) . . ?
C16 C17 C33 124.3(3) . . ?
C17 C18 C19 105.9(3) . . ?
C17 C18 C35 126.7(3) . . ?
C19 C18 C35 127.3(3) . . ?
N4 C19 C18 111.8(3) . . ?
N4 C19 C20 120.0(3) . . ?
C18 C19 C20 128.1(3) . . ?
C37 C20 C1 116.8(3) . . ?
C37 C20 C19 123.2(3) . . ?
C1 C20 C19 119.4(3) . . ?
C22 C21 C2 114.1(4) . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C2 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 113.9(4) . . ?
C3 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C3 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C7 113.5(4) . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C7 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.3(4) . . ?
C8 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C8 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.5(4) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C13 113.2(4) . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C13 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C17 112.4(4) . . ?
C34 C33 H33A 109.1 . . ?
C17 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C17 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C18 113.8(3) . . ?
C36 C35 H35A 108.8 . . ?
C18 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C18 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C37 124.4(4) . 3_667 ?
C20 C37 H37A 117.8 . . ?
C37 C37 H37A 117.8 3_667 . ?
Cl1S C1S Cl2S 110.5(8) . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl2A C1SA Cl1A 103.2(8) . . ?
Cl2A C1SA H1SC 111.1 . . ?
Cl1A C1SA H1SC 111.1 . . ?
Cl2A C1SA H1SD 111.1 . . ?
Cl1A C1SA H1SD 111.1 . . ?
H1SC C1SA H1SD 109.1 . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3

