# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_feoetppsbcl6
_database_code_depnum_ccdc_archive 'CCDC 1878948'
loop_
_audit_author_name
_audit_author_address
'Tzu?Hsien Tseng '
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            feoetppsbcl6
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H62 Cl9 Fe N4 Sb'
_chemical_formula_sum            'C61 H62 Cl9 Fe N4 Sb'
_chemical_formula_weight         1347.79

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'
Sb Sb -0.5866 1.5461 '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                   17.4501(8)
_cell_length_b                   18.5354(10)
_cell_length_c                   21.6356(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.174(2)
_cell_angle_gamma                90
_cell_volume                     6720.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9324
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.095
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.21
_exptl_absorpt_coefficient_mu    1.014
_shelx_estimated_absorpt_T_min   0.6729
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            216615
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.852
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13176
_reflns_number_gt                10776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.079 0.235 0.558 214 38 ' '
2 -0.079 0.765 0.442 214 38 ' '
3 0.421 0.735 0.942 214 38 ' '
4 0.579 0.265 0.058 214 38 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_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.
;

_computing_data_collection       'Bruker APEX2'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.3000P)²] 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         13176
_refine_ls_number_parameters     637
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.3407
_refine_ls_wR_factor_gt          0.2894
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001

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 0.14323(3) 0.26714(3) 0.31997(3) 0.0188(2) Uani 1 1 d . . . . .
Sb1 Sb 0.69877(2) 0.25886(2) 0.39899(2) 0.0428(2) Uani 1 1 d . . . . .
Cl1 Cl 0.11304(8) 0.26930(6) 0.21346(5) 0.0329(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72020(12) 0.28010(16) 0.50976(8) 0.0821(7) Uani 1 1 d . . . . .
Cl3 Cl 0.69393(10) 0.38471(8) 0.38137(9) 0.0596(4) Uani 1 1 d . . . . .
Cl4 Cl 0.83862(13) 0.26127(10) 0.41305(14) 0.0744(6) Uani 1 1 d . . . . .
Cl5 Cl 0.70342(15) 0.13336(12) 0.41454(17) 0.1077(10) Uani 1 1 d . . . . .
Cl6 Cl 0.55882(10) 0.25822(10) 0.38338(9) 0.0564(4) Uani 1 1 d . . . . .
Cl7 Cl 0.67703(18) 0.24325(12) 0.28696(10) 0.0888(8) Uani 1 1 d . . . . .
Cl8 Cl 0.54640(14) 0.14358(14) 0.53922(11) 0.0938(7) Uani 1 1 d . . . . .
Cl9 Cl 0.42349(13) 0.25369(11) 0.50099(12) 0.0727(6) Uani 1 1 d . . . . .
N1 N 0.15290(19) 0.16008(17) 0.34203(16) 0.0193(6) Uani 1 1 d . U . . .
N2 N 0.2643(2) 0.26916(17) 0.34518(17) 0.0196(7) Uani 1 1 d . . . . .
N3 N 0.14912(19) 0.37258(17) 0.34986(16) 0.0198(7) Uani 1 1 d . . . . .
N4 N 0.0325(2) 0.26475(18) 0.33344(19) 0.0225(8) Uani 1 1 d . . . . .
C1 C 0.0955(3) 0.1192(2) 0.3581(2) 0.0259(7) Uani 1 1 d . U . . .
C2 C 0.2219(2) 0.1219(2) 0.36239(18) 0.0199(6) Uani 1 1 d . U . . .
C3 C 0.2899(3) 0.1411(2) 0.3415(2) 0.0265(6) Uani 1 1 d . U . . .
C4 C 0.3014(2) 0.2119(2) 0.32323(19) 0.0214(6) Uani 1 1 d . U . . .
C5 C 0.3009(2) 0.3296(2) 0.3322(2) 0.0241(7) Uani 1 1 d . U . . .
C6 C 0.2897(2) 0.3966(2) 0.3615(2) 0.0260(6) Uani 1 1 d . U . . .
C7 C 0.2190(2) 0.4094(2) 0.37823(19) 0.0224(7) Uani 1 1 d . U . . .
C8 C 0.0905(2) 0.4070(2) 0.36828(19) 0.0223(7) Uani 1 1 d . U . . .
C9 C 0.0080(2) 0.3921(2) 0.3381(2) 0.0252(7) Uani 1 1 d . U . . .
C10 C -0.0168(2) 0.3239(2) 0.31364(19) 0.0217(7) Uani 1 1 d . U . . .
C11 C -0.0132(2) 0.2053(3) 0.3110(2) 0.0274(7) Uani 1 1 d . U . . .
C12 C 0.0136(3) 0.1354(3) 0.3322(2) 0.0339(8) Uani 1 1 d . U . . .
C13 C 0.1322(3) 0.0579(2) 0.3963(3) 0.0331(8) Uani 1 1 d . U . . .
C14 C 0.2112(2) 0.0595(2) 0.39942(19) 0.0235(7) Uani 1 1 d . U . . .
C15 C 0.3551(2) 0.2398(2) 0.2893(2) 0.0225(7) Uani 1 1 d . U . . .
C16 C 0.3550(2) 0.3129(2) 0.2946(2) 0.0241(7) Uani 1 1 d . U . . .
C17 C 0.2030(2) 0.4633(2) 0.4220(2) 0.0239(7) Uani 1 1 d . U . . .
C18 C 0.1229(2) 0.4617(2) 0.41562(19) 0.0238(7) Uani 1 1 d . U . . .
C19 C -0.0923(2) 0.3009(2) 0.2703(2) 0.0251(7) Uani 1 1 d . U . . .
C20 C -0.0899(2) 0.2272(2) 0.2681(2) 0.0266(8) Uani 1 1 d . U . . .
C21 C 0.0938(3) 0.0083(3) 0.4339(3) 0.0480(10) Uani 1 1 d . U . . .
H21A H 0.0386 -0.0027 0.4081 0.058 Uiso 1 1 calc R U . . .
H21B H 0.1238 -0.0377 0.4421 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0919(5) 0.0410(5) 0.4966(4) 0.0777(16) Uani 1 1 d . U . . .
H22A H 0.0666 0.0074 0.5198 0.117 Uiso 1 1 calc R U . . .
H22B H 0.1466 0.0511 0.5225 0.117 Uiso 1 1 calc R U . . .
H22C H 0.0614 0.0861 0.4886 0.117 Uiso 1 1 calc R U . . .
C23 C 0.2750(3) 0.0108(2) 0.4398(2) 0.0311(9) Uani 1 1 d . U . . .
H23A H 0.2497 -0.0325 0.4525 0.037 Uiso 1 1 calc R U . . .
H23B H 0.3105 -0.0054 0.4139 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3234(5) 0.0485(4) 0.4988(3) 0.083(3) Uani 1 1 d . U . . .
H24A H 0.3643 0.0156 0.5240 0.125 Uiso 1 1 calc R U . . .
H24B H 0.3493 0.0909 0.4864 0.125 Uiso 1 1 calc R U . . .
H24C H 0.2886 0.0639 0.5249 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3946(3) 0.1979(3) 0.2465(2) 0.0304(8) Uani 1 1 d . U . . .
H25A H 0.4264 0.1580 0.2715 0.036 Uiso 1 1 calc R U . . .
H25B H 0.4314 0.2301 0.2321 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3326(4) 0.1668(3) 0.1875(3) 0.0485(13) Uani 1 1 d . U . . .
H26A H 0.3600 0.1401 0.1608 0.073 Uiso 1 1 calc R U . . .
H26B H 0.2966 0.1343 0.2017 0.073 Uiso 1 1 calc R U . . .
H26C H 0.3017 0.2063 0.1623 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3944(3) 0.3652(3) 0.2597(2) 0.0356(9) Uani 1 1 d . U . . .
H27A H 0.4457 0.3447 0.2568 0.043 Uiso 1 1 calc R U . . .
H27B H 0.4058 0.4108 0.2843 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3408(4) 0.3808(4) 0.1917(3) 0.0675(19) Uani 1 1 d . U . . .
H28A H 0.3677 0.4148 0.1701 0.101 Uiso 1 1 calc R U . . .
H28B H 0.3301 0.3357 0.1671 0.101 Uiso 1 1 calc R U . . .
H28C H 0.2903 0.4017 0.1945 0.101 Uiso 1 1 calc R U . . .
C29 C 0.2633(3) 0.5026(2) 0.4755(2) 0.0281(8) Uani 1 1 d . U . . .
H29A H 0.2364 0.5414 0.4930 0.034 Uiso 1 1 calc R U . . .
H29B H 0.3047 0.5249 0.4584 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3017(3) 0.4499(3) 0.5284(2) 0.0338(10) Uani 1 1 d . U . . .
H30A H 0.3406 0.4753 0.5630 0.051 Uiso 1 1 calc R U . . .
H30B H 0.2605 0.4283 0.5456 0.051 Uiso 1 1 calc R U . . .
H30C H 0.3287 0.4118 0.5111 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0804(3) 0.5006(3) 0.4582(2) 0.0306(8) Uani 1 1 d . U . . .
H31A H 0.1098 0.4913 0.5037 0.037 Uiso 1 1 calc R U . . .
H31B H 0.0265 0.4795 0.4507 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0718(3) 0.5823(3) 0.4482(3) 0.0406(11) Uani 1 1 d . U . . .
H32A H 0.0438 0.6025 0.4776 0.061 Uiso 1 1 calc R U . . .
H32B H 0.1248 0.6042 0.4568 0.061 Uiso 1 1 calc R U . . .
H32C H 0.0413 0.5924 0.4036 0.061 Uiso 1 1 calc R U . . .
C33 C -0.1587(3) 0.3459(3) 0.2303(2) 0.0345(9) Uani 1 1 d . U . . .
H33A H -0.2084 0.3170 0.2193 0.041 Uiso 1 1 calc R U . . .
H33B H -0.1671 0.3877 0.2561 0.041 Uiso 1 1 calc R U . . .
C34 C -0.1441(4) 0.3728(6) 0.1697(4) 0.100(4) Uani 1 1 d . U . . .
H34A H -0.1897 0.4018 0.1459 0.149 Uiso 1 1 calc R U . . .
H34B H -0.0957 0.4026 0.1802 0.149 Uiso 1 1 calc R U . . .
H34C H -0.1371 0.3317 0.1433 0.149 Uiso 1 1 calc R U . . .
C35 C -0.1503(3) 0.1802(3) 0.2234(3) 0.0456(12) Uani 1 1 d . U . . .
H35A H -0.1994 0.2084 0.2044 0.055 Uiso 1 1 calc R U . . .
H35B H -0.1642 0.1394 0.2477 0.055 Uiso 1 1 calc R U . . .
C36 C -0.1179(4) 0.1516(5) 0.1704(4) 0.083(3) Uani 1 1 d . U . . .
H36A H -0.1581 0.1210 0.1415 0.125 Uiso 1 1 calc R U . . .
H36B H -0.1048 0.1920 0.1460 0.125 Uiso 1 1 calc R U . . .
H36C H -0.0697 0.1231 0.1892 0.125 Uiso 1 1 calc R U . . .
C37 C -0.04385(19) 0.07425(17) 0.32291(19) 0.0421(7) Uani 1 1 d G U . . .
C38 C -0.03214(18) 0.0146(2) 0.28764(19) 0.0477(8) Uani 1 1 d G U . . .
H38A H 0.0128 0.0128 0.2710 0.057 Uiso 1 1 calc R U . . .
C39 C -0.0862(2) -0.04225(17) 0.27671(19) 0.0546(9) Uani 1 1 d G U . . .
H39A H -0.0782 -0.0830 0.2526 0.066 Uiso 1 1 calc R U . . .
C40 C -0.1519(2) -0.03952(19) 0.3010(2) 0.0593(9) Uani 1 1 d G U . . .
H40A H -0.1888 -0.0784 0.2936 0.071 Uiso 1 1 calc R U . . .
C41 C -0.16360(19) 0.0201(2) 0.3363(2) 0.0557(9) Uani 1 1 d G U . . .
H41A H -0.2085 0.0220 0.3530 0.067 Uiso 1 1 calc R U . . .
C42 C -0.1096(2) 0.07698(18) 0.34725(19) 0.0500(8) Uani 1 1 d G U . . .
H42A H -0.1176 0.1177 0.3714 0.060 Uiso 1 1 calc R U . . .
C43 C 0.34723(16) 0.08433(15) 0.33772(16) 0.0324(7) Uani 1 1 d G U . . .
C44 C 0.42802(17) 0.09059(16) 0.36939(16) 0.0414(8) Uani 1 1 d G U . . .
H44A H 0.4477 0.1331 0.3930 0.050 Uiso 1 1 calc R U . . .
C45 C 0.47996(14) 0.0347(2) 0.36646(18) 0.0500(8) Uani 1 1 d G U . . .
H45A H 0.5352 0.0389 0.3881 0.060 Uiso 1 1 calc R U . . .
C46 C 0.45112(19) -0.02751(17) 0.3319(2) 0.0546(9) Uani 1 1 d G U . . .
H46A H 0.4866 -0.0657 0.3299 0.066 Uiso 1 1 calc R U . . .
C47 C 0.3703(2) -0.03377(15) 0.30019(18) 0.0507(8) Uani 1 1 d G U . . .
H47A H 0.3506 -0.0763 0.2765 0.061 Uiso 1 1 calc R U . . .
C48 C 0.31839(14) 0.02215(18) 0.30312(16) 0.0410(8) Uani 1 1 d G U . . .
H48A H 0.2632 0.0179 0.2815 0.049 Uiso 1 1 calc R U . . .
C49 C 0.35406(13) 0.45113(13) 0.37420(14) 0.0286(6) Uani 1 1 d G U . . .
C50 C 0.33762(13) 0.52199(15) 0.35375(15) 0.0326(7) Uani 1 1 d G U . . .
H50A H 0.2847 0.5357 0.3315 0.039 Uiso 1 1 calc R U . . .
C51 C 0.39865(17) 0.57273(12) 0.36584(16) 0.0384(7) Uani 1 1 d G U . . .
H51A H 0.3874 0.6212 0.3519 0.046 Uiso 1 1 calc R U . . .
C52 C 0.47613(15) 0.55261(14) 0.39837(16) 0.0391(7) Uani 1 1 d G U . . .
H52A H 0.5178 0.5873 0.4066 0.047 Uiso 1 1 calc R U . . .
C53 C 0.49258(12) 0.48176(16) 0.41881(15) 0.0375(7) Uani 1 1 d G U . . .
H53A H 0.5455 0.4680 0.4410 0.045 Uiso 1 1 calc R U . . .
C54 C 0.43154(16) 0.43102(12) 0.40672(15) 0.0318(7) Uani 1 1 d G U . . .
H54A H 0.4428 0.3826 0.4207 0.038 Uiso 1 1 calc R U . . .
C55 C -0.04797(15) 0.45399(13) 0.33006(15) 0.0263(6) Uani 1 1 d G U . . .
C56 C -0.11437(16) 0.45215(13) 0.35361(15) 0.0322(7) Uani 1 1 d G U . . .
H56A H -0.1240 0.4111 0.3767 0.039 Uiso 1 1 calc R U . . .
C57 C -0.16669(15) 0.51030(16) 0.34336(16) 0.0367(7) Uani 1 1 d G U . . .
H57A H -0.2121 0.5090 0.3595 0.044 Uiso 1 1 calc R U . . .
C58 C -0.15262(16) 0.57031(14) 0.30956(16) 0.0377(7) Uani 1 1 d G U . . .
H58A H -0.1884 0.6101 0.3026 0.045 Uiso 1 1 calc R U . . .
C59 C -0.08622(18) 0.57215(13) 0.28601(15) 0.0364(7) Uani 1 1 d G U . . .
H59A H -0.0766 0.6132 0.2629 0.044 Uiso 1 1 calc R U . . .
C60 C -0.03390(14) 0.51399(16) 0.29626(15) 0.0323(7) Uani 1 1 d G U . . .
H60A H 0.0115 0.5152 0.2802 0.039 Uiso 1 1 calc R U . . .
C61 C 0.5252(5) 0.2349(4) 0.5389(4) 0.069(2) Uani 1 1 d . . . . .
H61A H 0.5588 0.2612 0.5163 0.083 Uiso 1 1 calc R U . . .
H61B H 0.5390 0.2526 0.5839 0.083 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 N2 2.029(3) . ?
Fe1 N4 2.034(4) . ?
Fe1 N1 2.037(3) . ?
Fe1 N3 2.052(3) . ?
Fe1 Cl1 2.2164(13) . ?
Sb1 Cl5 2.349(2) . ?
Sb1 Cl2 2.3536(18) . ?
Sb1 Cl3 2.3613(17) . ?
Sb1 Cl7 2.3643(19) . ?
Sb1 Cl6 2.3704(18) . ?
Sb1 Cl4 2.374(2) . ?
Cl8 C61 1.732(9) . ?
Cl9 C61 1.771(9) . ?
N1 C2 1.360(5) . ?
N1 C1 1.376(5) . ?
N2 C5 1.358(5) . ?
N2 C4 1.394(5) . ?
N3 C8 1.356(5) . ?
N3 C7 1.384(5) . ?
N4 C11 1.367(6) . ?
N4 C10 1.384(5) . ?
C1 C12 1.414(6) . ?
C1 C13 1.446(6) . ?
C2 C3 1.428(6) . ?
C2 C14 1.448(5) . ?
C3 C4 1.402(6) . ?
C3 C43 1.469(5) . ?
C4 C15 1.437(6) . ?
C5 C6 1.433(6) . ?
C5 C16 1.441(6) . ?
C6 C7 1.398(6) . ?
C6 C49 1.479(5) . ?
C7 C17 1.456(6) . ?
C8 C9 1.431(6) . ?
C8 C18 1.441(5) . ?
C9 C10 1.392(6) . ?
C9 C55 1.486(5) . ?
C10 C19 1.453(5) . ?
C11 C12 1.410(7) . ?
C11 C20 1.457(6) . ?
C12 C37 1.489(6) . ?
C13 C14 1.363(6) . ?
C13 C21 1.502(6) . ?
C14 C23 1.508(6) . ?
C15 C16 1.360(6) . ?
C15 C25 1.513(6) . ?
C16 C27 1.506(6) . ?
C17 C18 1.367(6) . ?
C17 C29 1.516(5) . ?
C18 C31 1.516(6) . ?
C19 C20 1.369(7) . ?
C19 C33 1.493(6) . ?
C20 C35 1.495(6) . ?
C21 C22 1.495(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.538(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.512(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.531(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.489(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.510(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 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
N2 Fe1 N4 157.13(16) . . ?
N2 Fe1 N1 86.73(13) . . ?
N4 Fe1 N1 88.01(13) . . ?
N2 Fe1 N3 86.60(13) . . ?
N4 Fe1 N3 86.66(13) . . ?
N1 Fe1 N3 149.35(14) . . ?
N2 Fe1 Cl1 101.96(11) . . ?
N4 Fe1 Cl1 100.91(12) . . ?
N1 Fe1 Cl1 103.97(10) . . ?
N3 Fe1 Cl1 106.68(10) . . ?
Cl5 Sb1 Cl2 91.74(11) . . ?
Cl5 Sb1 Cl3 178.97(9) . . ?
Cl2 Sb1 Cl3 89.28(8) . . ?
Cl5 Sb1 Cl7 90.86(10) . . ?
Cl2 Sb1 Cl7 177.40(9) . . ?
Cl3 Sb1 Cl7 88.12(7) . . ?
Cl5 Sb1 Cl6 90.49(7) . . ?
Cl2 Sb1 Cl6 90.63(7) . . ?
Cl3 Sb1 Cl6 89.59(6) . . ?
Cl7 Sb1 Cl6 89.35(8) . . ?
Cl5 Sb1 Cl4 90.40(7) . . ?
Cl2 Sb1 Cl4 90.01(8) . . ?
Cl3 Sb1 Cl4 89.51(6) . . ?
Cl7 Sb1 Cl4 89.97(10) . . ?
Cl6 Sb1 Cl4 178.88(7) . . ?
C2 N1 C1 105.8(3) . . ?
C2 N1 Fe1 126.2(3) . . ?
C1 N1 Fe1 125.2(3) . . ?
C5 N2 C4 105.5(3) . . ?
C5 N2 Fe1 118.3(3) . . ?
C4 N2 Fe1 116.3(2) . . ?
C8 N3 C7 106.4(3) . . ?
C8 N3 Fe1 124.4(3) . . ?
C7 N3 Fe1 124.8(3) . . ?
C11 N4 C10 106.1(4) . . ?
C11 N4 Fe1 116.8(3) . . ?
C10 N4 Fe1 118.1(3) . . ?
N1 C1 C12 120.6(4) . . ?
N1 C1 C13 109.8(4) . . ?
C12 C1 C13 129.2(4) . . ?
N1 C2 C3 120.4(4) . . ?
N1 C2 C14 110.9(3) . . ?
C3 C2 C14 128.4(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 C43 120.1(4) . . ?
C2 C3 C43 118.5(4) . . ?
C3 C4 N2 120.0(4) . . ?
C3 C4 C15 130.2(4) . . ?
N2 C4 C15 109.3(4) . . ?
N2 C5 C6 119.5(4) . . ?
N2 C5 C16 111.1(4) . . ?
C6 C5 C16 129.0(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C49 121.0(4) . . ?
C5 C6 C49 118.9(3) . . ?
N3 C7 C6 122.2(4) . . ?
N3 C7 C17 108.8(3) . . ?
C6 C7 C17 128.9(4) . . ?
N3 C8 C9 121.4(4) . . ?
N3 C8 C18 111.2(3) . . ?
C9 C8 C18 127.3(4) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 C55 122.1(3) . . ?
C8 C9 C55 116.7(3) . . ?
C9 C10 N4 120.0(4) . . ?
C9 C10 C19 129.9(4) . . ?
N4 C10 C19 109.9(4) . . ?
N4 C11 C12 121.2(4) . . ?
N4 C11 C20 110.1(4) . . ?
C12 C11 C20 128.7(4) . . ?
C1 C12 C11 122.1(4) . . ?
C1 C12 C37 117.4(4) . . ?
C11 C12 C37 120.4(4) . . ?
C14 C13 C1 107.0(4) . . ?
C14 C13 C21 125.8(4) . . ?
C1 C13 C21 126.7(4) . . ?
C13 C14 C2 106.0(4) . . ?
C13 C14 C23 126.1(4) . . ?
C2 C14 C23 127.6(4) . . ?
C16 C15 C4 107.4(4) . . ?
C16 C15 C25 125.0(4) . . ?
C4 C15 C25 126.9(4) . . ?
C15 C16 C5 106.2(4) . . ?
C15 C16 C27 126.0(4) . . ?
C5 C16 C27 127.3(4) . . ?
C18 C17 C7 107.2(3) . . ?
C18 C17 C29 124.1(4) . . ?
C7 C17 C29 127.4(4) . . ?
C17 C18 C8 106.0(4) . . ?
C17 C18 C31 126.0(4) . . ?
C8 C18 C31 127.3(4) . . ?
C20 C19 C10 106.5(3) . . ?
C20 C19 C33 124.4(4) . . ?
C10 C19 C33 129.0(4) . . ?
C19 C20 C11 106.7(4) . . ?
C19 C20 C35 125.5(4) . . ?
C11 C20 C35 127.4(4) . . ?
C22 C21 C13 111.6(5) . . ?
C22 C21 H21A 109.3 . . ?
C13 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C13 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
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 . . ?
C24 C23 C14 111.4(4) . . ?
C24 C23 H23A 109.3 . . ?
C14 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C14 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
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 . . ?
C15 C25 C26 111.4(4) . . ?
C15 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C15 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
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 . . ?
C16 C27 C28 111.1(4) . . ?
C16 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C16 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
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 . . ?
C17 C29 C30 109.6(4) . . ?
C17 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C17 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
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 . . ?
C18 C31 C32 115.3(4) . . ?
C18 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C18 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
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 C19 113.7(5) . . ?
C34 C33 H33A 108.8 . . ?
C19 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C19 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
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 . . ?
C20 C35 C36 110.5(5) . . ?
C20 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
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 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C12 118.8(3) . . ?
C42 C37 C12 121.1(3) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C3 121.7(3) . . ?
C48 C43 C3 118.3(3) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C6 120.5(2) . . ?
C54 C49 C6 119.5(2) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C9 121.8(2) . . ?
C60 C55 C9 118.2(2) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
Cl8 C61 Cl9 112.3(4) . . ?
Cl8 C61 H61A 109.1 . . ?
Cl9 C61 H61A 109.1 . . ?
Cl8 C61 H61B 109.1 . . ?
Cl9 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?

_refine_diff_density_max         4.181
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.163



####################################################################### 
# 
# 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_feomtppclo4
_database_code_depnum_ccdc_archive 'CCDC 1878949'
loop_
_audit_author_name
_audit_author_address
'Tzu?Hsien Tseng '
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2018-11-14 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H44 Cl7 Fe N4 Sb'
_chemical_formula_weight         1150.66

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.944(2)
_cell_length_b                   34.231(5)
_cell_length_c                   9.7978(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5682.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76685
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5780
_reflns_number_gt                5540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5780
_refine_ls_number_parameters     309
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.020
_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 0.0000 0.10018(2) 0.92240(10) 0.0108(2) Uani 1 2 d S T P . .
Sb1 Sb 0.5000 0.15280(2) 0.36992(5) 0.02472(17) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.08445(5) 1.14277(17) 0.0206(3) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.08506(6) 0.4113(4) 0.0503(7) Uani 1 2 d S T P . .
Cl3 Cl 0.36087(8) 0.15248(4) 0.3664(2) 0.0308(3) Uani 1 1 d . . . . .
Cl4 Cl 0.5000 0.22179(5) 0.3268(2) 0.0288(4) Uani 1 2 d S T P . .
Cl6 Cl 0.5000 0.14188(9) 0.1315(3) 0.0458(6) Uani 1 2 d S T P . .
Cl7 Cl 0.5000 0.16557(10) 0.6072(3) 0.0468(6) Uani 1 2 d S T P . .
N1 N 0.1180(2) 0.10328(10) 0.8715(5) 0.0117(7) Uani 1 1 d . . . . .
N2 N 0.0000 0.04695(15) 0.8310(6) 0.0117(11) Uani 1 2 d S T P . .
N3 N 0.0000 0.15950(16) 0.9355(6) 0.0130(11) Uani 1 2 d S T P . .
C1 C 0.1614(3) 0.13702(13) 0.8648(5) 0.0141(8) Uani 1 1 d . . . . .
C2 C 0.1619(3) 0.07508(13) 0.8047(5) 0.0137(9) Uani 1 1 d . . . . .
C3 C 0.1415(3) 0.03532(13) 0.8162(5) 0.0133(9) Uani 1 1 d . . . . .
C4 C 0.0655(3) 0.02350(13) 0.8557(5) 0.0136(9) Uani 1 1 d . . . . .
C5 C -0.1409(3) 0.17076(13) 0.9410(5) 0.0153(9) Uani 1 1 d . . . . .
C6 C -0.0653(3) 0.17795(13) 0.9895(5) 0.0128(9) Uani 1 1 d . . . . .
C7 C -0.0402(3) 0.20653(13) 1.0895(5) 0.0157(9) Uani 1 1 d . . . . .
C8 C 0.2308(3) 0.13104(15) 0.7802(5) 0.0190(10) Uani 1 1 d . . . . .
C9 C 0.2294(3) 0.09262(15) 0.7416(5) 0.0180(9) Uani 1 1 d . . . . .
C10 C 0.0413(3) -0.01403(13) 0.9083(5) 0.0139(9) Uani 1 1 d . . . . .
C11 C -0.0906(3) 0.23124(17) 1.1814(6) 0.0250(11) Uani 1 1 d . . . . .
H11A H -0.1464 0.2261 1.1622 0.037 Uiso 1 1 calc R U . . .
H11B H -0.0792 0.2248 1.2768 0.037 Uiso 1 1 calc R U . . .
H11C H -0.0792 0.2589 1.1650 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2882(4) 0.16145(17) 0.7314(6) 0.0278(12) Uani 1 1 d . . . . .
H12A H 0.2761 0.1865 0.7748 0.042 Uiso 1 1 calc R U . . .
H12B H 0.3420 0.1535 0.7554 0.042 Uiso 1 1 calc R U . . .
H12C H 0.2840 0.1641 0.6320 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2865(3) 0.07474(15) 0.6426(6) 0.0251(11) Uani 1 1 d . . . . .
H13A H 0.2741 0.0470 0.6308 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2824 0.0881 0.5544 0.038 Uiso 1 1 calc R U . . .
H13C H 0.3403 0.0774 0.6779 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0913(3) -0.04640(13) 0.9630(5) 0.0182(10) Uani 1 1 d . . . . .
H14C H 0.1471 -0.0397 0.9516 0.027 Uiso 1 1 calc R U . . .
H14A H 0.0797 -0.0502 1.0601 0.027 Uiso 1 1 calc R U . . .
H14B H 0.0797 -0.0705 0.9130 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2000(3) 0.00474(14) 0.7841(5) 0.0152(9) Uani 1 1 d . . . . .
C16 C 0.1779(3) -0.02560(13) 0.6941(5) 0.0176(9) Uani 1 1 d . . . . .
H16A H 0.1272 -0.0256 0.6529 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2318(4) -0.05575(16) 0.6661(6) 0.0278(12) Uani 1 1 d . . . . .
H17A H 0.2176 -0.0761 0.6051 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3051(4) -0.05581(17) 0.7269(6) 0.0303(13) Uani 1 1 d . . . . .
H18A H 0.3411 -0.0764 0.7080 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3268(3) -0.02619(18) 0.8151(6) 0.0286(12) Uani 1 1 d . . . . .
H19A H 0.3773 -0.0266 0.8572 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2746(3) 0.00444(15) 0.8426(5) 0.0203(10) Uani 1 1 d . . . . .
H20A H 0.2903 0.0251 0.9014 0.024 Uiso 1 1 calc R U . . .
C21 C -0.2061(3) 0.19900(13) 0.9713(5) 0.0151(9) Uani 1 1 d . . . . .
C22 C -0.2007(3) 0.23765(14) 0.9267(6) 0.0200(10) Uani 1 1 d . . . . .
H22A H -0.1554 0.2462 0.8778 0.024 Uiso 1 1 calc R U . . .
C23 C -0.2616(3) 0.26347(15) 0.9542(6) 0.0284(12) Uani 1 1 d . . . . .
H23A H -0.2585 0.2897 0.9230 0.034 Uiso 1 1 calc R U . . .
C24 C -0.3259(4) 0.25132(17) 1.0258(7) 0.0292(12) Uani 1 1 d . . . . .
H24A H -0.3671 0.2693 1.0445 0.035 Uiso 1 1 calc R U . . .
C25 C -0.3321(3) 0.2139(2) 1.0710(6) 0.0322(13) Uani 1 1 d . . . . .
H25A H -0.3771 0.2060 1.1220 0.039 Uiso 1 1 calc R U . . .
C26 C -0.2720(3) 0.18684(15) 1.0421(6) 0.0222(11) Uani 1 1 d . . . . .
H26A H -0.2767 0.1605 1.0711 0.027 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 N2 2.030(5) . ?
Fe1 N3 2.035(6) . ?
Fe1 N1 2.063(4) 3 ?
Fe1 N1 2.063(4) . ?
Fe1 Cl1 2.2252(18) . ?
Sb1 Cl2 2.354(2) . ?
Sb1 Cl3 2.3577(14) 3_655 ?
Sb1 Cl3 2.3577(14) . ?
Sb1 Cl6 2.366(3) . ?
Sb1 Cl7 2.366(3) . ?
Sb1 Cl4 2.3991(19) . ?
N1 C1 1.371(5) . ?
N1 C2 1.384(6) . ?
N2 C4 1.391(5) . ?
N2 C4 1.391(5) 3 ?
N3 C6 1.380(6) 3 ?
N3 C6 1.380(6) . ?
C1 C5 1.418(7) 3 ?
C1 C8 1.453(7) . ?
C2 C3 1.409(6) . ?
C2 C9 1.432(7) . ?
C3 C4 1.404(6) . ?
C3 C15 1.475(6) . ?
C4 C10 1.444(6) . ?
C5 C6 1.388(7) . ?
C5 C1 1.418(7) 3 ?
C5 C21 1.498(6) . ?
C6 C7 1.448(7) . ?
C7 C7 1.362(10) 3 ?
C7 C11 1.502(7) . ?
C8 C9 1.368(7) . ?
C8 C12 1.503(7) . ?
C9 C13 1.501(7) . ?
C10 C10 1.398(9) 3 ?
C10 C14 1.494(6) . ?
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 H14C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C20 1.389(7) . ?
C15 C16 1.413(7) . ?
C16 C17 1.404(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.379(7) . ?
C21 C22 1.396(7) . ?
C22 C23 1.386(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.361(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.360(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.405(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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 157.4(2) . . ?
N2 Fe1 N1 86.53(11) . 3 ?
N3 Fe1 N1 87.93(11) . 3 ?
N2 Fe1 N1 86.53(11) . . ?
N3 Fe1 N1 87.93(11) . . ?
N1 Fe1 N1 151.4(3) 3 . ?
N2 Fe1 Cl1 102.17(17) . . ?
N3 Fe1 Cl1 100.39(19) . . ?
N1 Fe1 Cl1 104.30(13) 3 . ?
N1 Fe1 Cl1 104.30(13) . . ?
Cl2 Sb1 Cl3 89.88(3) . 3_655 ?
Cl2 Sb1 Cl3 89.88(3) . . ?
Cl3 Sb1 Cl3 178.23(10) 3_655 . ?
Cl2 Sb1 Cl6 90.83(12) . . ?
Cl3 Sb1 Cl6 89.12(5) 3_655 . ?
Cl3 Sb1 Cl6 89.12(5) . . ?
Cl2 Sb1 Cl7 90.73(12) . . ?
Cl3 Sb1 Cl7 90.88(5) 3_655 . ?
Cl3 Sb1 Cl7 90.88(5) . . ?
Cl6 Sb1 Cl7 178.45(12) . . ?
Cl2 Sb1 Cl4 179.77(11) . . ?
Cl3 Sb1 Cl4 90.12(3) 3_655 . ?
Cl3 Sb1 Cl4 90.12(3) . . ?
Cl6 Sb1 Cl4 88.95(9) . . ?
Cl7 Sb1 Cl4 89.50(10) . . ?
C1 N1 C2 106.0(4) . . ?
C1 N1 Fe1 125.1(3) . . ?
C2 N1 Fe1 126.9(3) . . ?
C4 N2 C4 105.9(5) . 3 ?
C4 N2 Fe1 116.2(3) . . ?
C4 N2 Fe1 116.2(3) 3 . ?
C6 N3 C6 106.6(6) 3 . ?
C6 N3 Fe1 118.7(3) 3 . ?
C6 N3 Fe1 118.7(3) . . ?
N1 C1 C5 122.0(4) . 3 ?
N1 C1 C8 110.0(4) . . ?
C5 C1 C8 127.8(4) 3 . ?
N1 C2 C3 120.3(4) . . ?
N1 C2 C9 110.0(4) . . ?
C3 C2 C9 129.5(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 C15 118.0(4) . . ?
C2 C3 C15 120.3(4) . . ?
N2 C4 C3 121.2(4) . . ?
N2 C4 C10 110.4(4) . . ?
C3 C4 C10 128.0(4) . . ?
C6 C5 C1 123.4(4) . 3 ?
C6 C5 C21 119.9(4) . . ?
C1 C5 C21 116.7(4) 3 . ?
N3 C6 C5 121.8(5) . . ?
N3 C6 C7 109.4(4) . . ?
C5 C6 C7 128.5(4) . . ?
C7 C7 C6 107.1(3) 3 . ?
C7 C7 C11 124.7(3) 3 . ?
C6 C7 C11 128.2(5) . . ?
C9 C8 C1 106.2(4) . . ?
C9 C8 C12 126.1(5) . . ?
C1 C8 C12 127.4(5) . . ?
C8 C9 C2 107.3(4) . . ?
C8 C9 C13 124.0(5) . . ?
C2 C9 C13 128.5(5) . . ?
C10 C10 C4 106.5(3) 3 . ?
C10 C10 C14 124.5(3) 3 . ?
C4 C10 C14 128.8(4) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C20 C15 C16 119.5(4) . . ?
C20 C15 C3 121.9(4) . . ?
C16 C15 C3 118.5(4) . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C26 C21 C22 119.8(4) . . ?
C26 C21 C5 120.2(4) . . ?
C22 C21 C5 120.0(4) . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 119.3(5) . . ?
C21 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C5 -169.8(4) . . . 3 ?
Fe1 N1 C1 C5 25.4(7) . . . 3 ?
C2 N1 C1 C8 5.8(5) . . . . ?
Fe1 N1 C1 C8 -159.0(3) . . . . ?
C1 N1 C2 C3 167.4(4) . . . . ?
Fe1 N1 C2 C3 -28.2(6) . . . . ?
C1 N1 C2 C9 -6.9(6) . . . . ?
Fe1 N1 C2 C9 157.5(3) . . . . ?
N1 C2 C3 C4 20.6(7) . . . . ?
C9 C2 C3 C4 -166.3(5) . . . . ?
N1 C2 C3 C15 -160.5(4) . . . . ?
C9 C2 C3 C15 12.6(8) . . . . ?
C4 N2 C4 C3 167.8(3) 3 . . . ?
Fe1 N2 C4 C3 -61.6(6) . . . . ?
C4 N2 C4 C10 -5.2(7) 3 . . . ?
Fe1 N2 C4 C10 125.4(4) . . . . ?
C2 C3 C4 N2 27.2(8) . . . . ?
C15 C3 C4 N2 -151.7(5) . . . . ?
C2 C3 C4 C10 -161.1(5) . . . . ?
C15 C3 C4 C10 20.0(8) . . . . ?
C6 N3 C6 C5 169.9(3) 3 . . . ?
Fe1 N3 C6 C5 -52.6(7) . . . . ?
C6 N3 C6 C7 -5.1(7) 3 . . . ?
Fe1 N3 C6 C7 132.3(4) . . . . ?
C1 C5 C6 N3 19.5(8) 3 . . . ?
C21 C5 C6 N3 -161.9(5) . . . . ?
C1 C5 C6 C7 -166.5(5) 3 . . . ?
C21 C5 C6 C7 12.1(8) . . . . ?
N3 C6 C7 C7 3.2(4) . . . 3 ?
C5 C6 C7 C7 -171.4(4) . . . 3 ?
N3 C6 C7 C11 -175.0(5) . . . . ?
C5 C6 C7 C11 10.4(8) . . . . ?
N1 C1 C8 C9 -2.5(6) . . . . ?
C5 C1 C8 C9 172.7(5) 3 . . . ?
N1 C1 C8 C12 171.5(5) . . . . ?
C5 C1 C8 C12 -13.3(9) 3 . . . ?
C1 C8 C9 C2 -1.7(6) . . . . ?
C12 C8 C9 C2 -175.8(5) . . . . ?
C1 C8 C9 C13 174.2(5) . . . . ?
C12 C8 C9 C13 0.1(9) . . . . ?
N1 C2 C9 C8 5.4(6) . . . . ?
C3 C2 C9 C8 -168.2(5) . . . . ?
N1 C2 C9 C13 -170.2(5) . . . . ?
C3 C2 C9 C13 16.1(9) . . . . ?
N2 C4 C10 C10 3.3(5) . . . 3 ?
C3 C4 C10 C10 -169.2(4) . . . 3 ?
N2 C4 C10 C14 -172.6(5) . . . . ?
C3 C4 C10 C14 15.0(9) . . . . ?
C4 C3 C15 C20 -129.0(5) . . . . ?
C2 C3 C15 C20 52.1(7) . . . . ?
C4 C3 C15 C16 49.2(6) . . . . ?
C2 C3 C15 C16 -129.7(5) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?
C3 C15 C16 C17 -177.7(5) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C16 C15 C20 C19 -1.6(8) . . . . ?
C3 C15 C20 C19 176.6(5) . . . . ?
C18 C19 C20 C15 1.7(9) . . . . ?
C6 C5 C21 C26 -120.2(6) . . . . ?
C1 C5 C21 C26 58.4(6) 3 . . . ?
C6 C5 C21 C22 60.3(7) . . . . ?
C1 C5 C21 C22 -121.0(5) 3 . . . ?
C26 C21 C22 C23 0.0(8) . . . . ?
C5 C21 C22 C23 179.5(5) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C22 C21 C26 C25 -1.4(8) . . . . ?
C5 C21 C26 C25 179.2(5) . . . . ?
C24 C25 C26 C21 1.8(9) . . . . ?

_refine_diff_density_max         2.639
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.099



