#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301799
loop_
_publ_author_name
'Priyabrata Banerjee'
'Anna Company'
'Thomas Weyhermüller'
'Eckhard Bill'
'Corinna R. Hess'
_publ_section_title
;
Zn and Fe Complexes Containing a Redox Active Macrocyclic Biquinazoline
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2955
_journal_paper_doi               10.1021/ic8020172
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '[C33 H33 Cl2 Fe N8], (C H2 Cl2)'
_chemical_formula_sum            'C34 H35 Cl4 Fe N8'
_chemical_formula_weight         753.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.4130(13)
_cell_angle_beta                 104.352(3)
_cell_angle_gamma                102.852(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0858(3)
_cell_length_b                   18.6810(6)
_cell_length_c                   19.5964(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3359.9(2)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'1049 images at 1.0 deg. stepwise rotation in omega and phi, 50 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'rotating anode, 50 kV, 40 mA, Multi-Layer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93107
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2006/1'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         24280
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+4.1225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                19103
_reflns_number_total             24280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8020172_si_002_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3359.92(19)
_cod_database_code               4301799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05387(3) -0.236239(14) -0.025840(13) 0.01360(5) Uani 1 1 d . . .
Cl11 Cl -0.03739(5) -0.15275(3) -0.07935(2) 0.02024(8) Uani 1 1 d . . .
Cl12 Cl 0.14680(5) -0.32010(3) 0.02716(2) 0.02106(9) Uani 1 1 d . . .
N1 N 0.07405(16) -0.17491(8) 0.06942(8) 0.0158(3) Uani 1 1 d . . .
C1 C -0.01899(19) -0.18410(10) 0.10847(9) 0.0167(3) Uani 1 1 d . . .
N2 N -0.13643(16) -0.29588(8) -0.03550(8) 0.0156(3) Uani 1 1 d . . .
C2 C -0.1527(2) -0.23733(11) 0.08298(10) 0.0199(3) Uani 1 1 d . . .
H2 H -0.2117 -0.2371 0.1140 0.024 Uiso 1 1 calc R . .
N3 N 0.04812(16) -0.29415(8) -0.12091(8) 0.0147(3) Uani 1 1 d . . .
C3 C -0.20607(19) -0.29090(10) 0.01539(9) 0.0170(3) Uani 1 1 d . . .
N4 N 0.24492(16) -0.18171(8) -0.02225(8) 0.0152(3) Uani 1 1 d . . .
C4 C -0.34129(19) -0.35654(11) -0.00632(10) 0.0184(3) Uani 1 1 d . . .
C5 C -0.36730(19) -0.38705(10) -0.09029(10) 0.0184(3) Uani 1 1 d . . .
C6 C -0.21896(19) -0.35409(10) -0.09608(9) 0.0162(3) Uani 1 1 d . . .
N7 N -0.18840(16) -0.38012(9) -0.15548(8) 0.0171(3) Uani 1 1 d . . .
C8 C -0.06179(18) -0.35195(10) -0.16802(9) 0.0151(3) Uani 1 1 d . . .
C9 C -0.04772(19) -0.38736(10) -0.23719(9) 0.0157(3) Uani 1 1 d . . .
C10 C -0.1564(2) -0.44989(11) -0.28883(9) 0.0185(3) Uani 1 1 d . . .
H10 H -0.2416 -0.4705 -0.2782 0.022 Uiso 1 1 calc R . .
C11 C -0.1380(2) -0.48080(11) -0.35472(10) 0.0215(3) Uani 1 1 d . . .
H11 H -0.2100 -0.5234 -0.3891 0.026 Uiso 1 1 calc R . .
C12 C -0.0125(2) -0.44943(11) -0.37126(10) 0.0219(3) Uani 1 1 d . . .
H12 H -0.0021 -0.4703 -0.4173 0.026 Uiso 1 1 calc R . .
C13 C 0.0952(2) -0.38879(11) -0.32125(10) 0.0208(3) Uani 1 1 d . . .
H13 H 0.1789 -0.3680 -0.3330 0.025 Uiso 1 1 calc R . .
C14 C 0.08031(19) -0.35767(10) -0.25244(9) 0.0168(3) Uani 1 1 d . . .
N15 N 0.19221(17) -0.29946(9) -0.20194(8) 0.0172(3) Uani 1 1 d . . .
C16 C 0.17059(18) -0.27184(10) -0.14019(9) 0.0153(3) Uani 1 1 d . . .
C17 C 0.28571(19) -0.20875(10) -0.08236(9) 0.0159(3) Uani 1 1 d . . .
C19 C 0.51016(19) -0.12628(10) -0.03623(10) 0.0178(3) Uani 1 1 d . . .
N18 N 0.40996(16) -0.18491(9) -0.09213(8) 0.0182(3) Uani 1 1 d . . .
C20 C 0.6473(2) -0.09838(12) -0.04342(11) 0.0220(3) Uani 1 1 d . . .
H20 H 0.6699 -0.1213 -0.0852 0.026 Uiso 1 1 calc R . .
C21 C 0.7478(2) -0.03790(12) 0.01034(11) 0.0234(4) Uani 1 1 d . . .
H21 H 0.8392 -0.0189 0.0051 0.028 Uiso 1 1 calc R . .
C22 C 0.7160(2) -0.00396(12) 0.07324(11) 0.0226(4) Uani 1 1 d . . .
H22 H 0.7859 0.0379 0.1097 0.027 Uiso 1 1 calc R . .
C23 C 0.5841(2) -0.03115(11) 0.08213(10) 0.0201(3) Uani 1 1 d . . .
H23 H 0.5638 -0.0085 0.1248 0.024 Uiso 1 1 calc R . .
C24 C 0.47925(19) -0.09290(10) 0.02738(10) 0.0168(3) Uani 1 1 d . . .
C25 C 0.33893(19) -0.12348(10) 0.03271(9) 0.0163(3) Uani 1 1 d . . .
N26 N 0.30984(16) -0.09000(9) 0.09396(8) 0.0178(3) Uani 1 1 d . . .
C27 C 0.19201(19) -0.11381(10) 0.10916(9) 0.0165(3) Uani 1 1 d . . .
C28 C 0.16517(19) -0.07051(10) 0.17634(10) 0.0183(3) Uani 1 1 d . . .
C29 C 0.0464(2) -0.13374(10) 0.18610(9) 0.0183(3) Uani 1 1 d . . .
C30 C -0.4660(2) -0.33514(14) 0.01512(12) 0.0289(4) Uani 1 1 d . . .
H30A H -0.4420 -0.3201 0.0685 0.043 Uiso 1 1 calc R . .
H30B H -0.5514 -0.3790 -0.0053 0.043 Uiso 1 1 calc R . .
H30C H -0.4844 -0.2925 -0.0041 0.043 Uiso 1 1 calc R . .
C31 C -0.2950(2) -0.41386(12) 0.03594(11) 0.0265(4) Uani 1 1 d . . .
H31A H -0.2132 -0.4267 0.0236 0.040 Uiso 1 1 calc R . .
H31B H -0.3746 -0.4603 0.0221 0.040 Uiso 1 1 calc R . .
H31C H -0.2681 -0.3906 0.0887 0.040 Uiso 1 1 calc R . .
C32 C -0.4688(2) -0.35042(13) -0.13517(12) 0.0264(4) Uani 1 1 d . . .
H32A H -0.4340 -0.2948 -0.1160 0.040 Uiso 1 1 calc R . .
H32B H -0.5650 -0.3685 -0.1314 0.040 Uiso 1 1 calc R . .
H32C H -0.4718 -0.3647 -0.1865 0.040 Uiso 1 1 calc R . .
C33 C -0.4222(2) -0.47377(11) -0.12155(11) 0.0246(4) Uani 1 1 d . . .
H33A H -0.4313 -0.4869 -0.1738 0.037 Uiso 1 1 calc R . .
H33B H -0.5157 -0.4925 -0.1149 0.037 Uiso 1 1 calc R . .
H33C H -0.3548 -0.4974 -0.0959 0.037 Uiso 1 1 calc R . .
C34 C 0.1071(2) -0.00592(11) 0.15393(12) 0.0254(4) Uani 1 1 d . . .
H34A H 0.1785 0.0275 0.1394 0.038 Uiso 1 1 calc R . .
H34B H 0.0870 0.0237 0.1954 0.038 Uiso 1 1 calc R . .
H34C H 0.0191 -0.0280 0.1127 0.038 Uiso 1 1 calc R . .
C35 C 0.3001(2) -0.03490(13) 0.24185(11) 0.0273(4) Uani 1 1 d . . .
H35A H 0.3445 -0.0745 0.2530 0.041 Uiso 1 1 calc R . .
H35B H 0.2749 -0.0112 0.2843 0.041 Uiso 1 1 calc R . .
H35C H 0.3673 0.0039 0.2302 0.041 Uiso 1 1 calc R . .
C36 C -0.0598(2) -0.10629(12) 0.22049(12) 0.0267(4) Uani 1 1 d . . .
H36A H -0.1136 -0.0814 0.1886 0.040 Uiso 1 1 calc R . .
H36B H -0.0080 -0.0699 0.2683 0.040 Uiso 1 1 calc R . .
H36C H -0.1259 -0.1499 0.2266 0.040 Uiso 1 1 calc R . .
C37 C 0.1127(3) -0.18419(13) 0.23092(11) 0.0282(4) Uani 1 1 d . . .
H37A H 0.0372 -0.2288 0.2285 0.042 Uiso 1 1 calc R . .
H37B H 0.1591 -0.1546 0.2820 0.042 Uiso 1 1 calc R . .
H37C H 0.1835 -0.2010 0.2105 0.042 Uiso 1 1 calc R . .
Fe2 Fe 0.08142(3) -0.265223(14) -0.544195(13) 0.01449(5) Uani 1 1 d . . .
Cl21 Cl -0.01670(5) -0.18112(3) -0.59290(3) 0.02219(9) Uani 1 1 d . . .
Cl22 Cl 0.18386(5) -0.34767(3) -0.49319(2) 0.02056(8) Uani 1 1 d . . .
N101 N 0.10209(16) -0.20509(8) -0.44790(8) 0.0156(3) Uani 1 1 d . . .
C101 C 0.00405(19) -0.21094(10) -0.41163(9) 0.0161(3) Uani 1 1 d . . .
N102 N -0.10583(16) -0.32675(8) -0.55331(8) 0.0165(3) Uani 1 1 d . . .
C102 C -0.12921(19) -0.26524(10) -0.43750(10) 0.0183(3) Uani 1 1 d . . .
H102 H -0.1881 -0.2663 -0.4065 0.022 Uiso 1 1 calc R . .
N103 N 0.07370(17) -0.32159(9) -0.64072(8) 0.0168(3) Uani 1 1 d . . .
C103 C -0.18145(19) -0.31780(10) -0.50551(9) 0.0162(3) Uani 1 1 d . . .
N104 N 0.26743(16) -0.20717(9) -0.54349(8) 0.0161(3) Uani 1 1 d . . .
C104 C -0.33491(19) -0.36740(10) -0.53860(10) 0.0177(3) Uani 1 1 d . . .
C105 C -0.31941(19) -0.43001(10) -0.59900(10) 0.0184(3) Uani 1 1 d . . .
C106 C -0.18607(19) -0.38713(10) -0.61281(9) 0.0174(3) Uani 1 1 d . . .
N107 N -0.15787(17) -0.41215(9) -0.67312(8) 0.0189(3) Uani 1 1 d . . .
C108 C -0.0342(2) -0.38126(10) -0.68704(9) 0.0177(3) Uani 1 1 d . . .
C109 C -0.0200(2) -0.41719(10) -0.75592(10) 0.0187(3) Uani 1 1 d . . .
C110 C -0.1282(2) -0.48098(11) -0.80705(10) 0.0217(3) Uani 1 1 d . . .
H110 H -0.2153 -0.5000 -0.7975 0.026 Uiso 1 1 calc R . .
C111 C -0.1056(2) -0.51508(11) -0.87074(10) 0.0240(4) Uani 1 1 d . . .
H111 H -0.1776 -0.5577 -0.9050 0.029 Uiso 1 1 calc R . .
C112 C 0.0236(3) -0.48720(12) -0.88535(11) 0.0261(4) Uani 1 1 d . . .
H112 H 0.0377 -0.5114 -0.9293 0.031 Uiso 1 1 calc R . .
C113 C 0.1298(2) -0.42511(12) -0.83631(11) 0.0247(4) Uani 1 1 d . . .
H113 H 0.2161 -0.4065 -0.8468 0.030 Uiso 1 1 calc R . .
C114 C 0.1095(2) -0.38934(11) -0.77034(10) 0.0200(3) Uani 1 1 d . . .
N115 N 0.21825(18) -0.32818(9) -0.72114(9) 0.0200(3) Uani 1 1 d . . .
C116 C 0.1939(2) -0.29786(10) -0.66097(10) 0.0175(3) Uani 1 1 d . . .
C117 C 0.3036(2) -0.23011(10) -0.60586(10) 0.0176(3) Uani 1 1 d . . .
N118 N 0.41966(17) -0.19903(9) -0.62021(9) 0.0197(3) Uani 1 1 d . . .
C119 C 0.5168(2) -0.13753(11) -0.56624(10) 0.0195(3) Uani 1 1 d . . .
C120 C 0.6469(2) -0.10285(13) -0.57746(12) 0.0269(4) Uani 1 1 d . . .
H120 H 0.6668 -0.1221 -0.6213 0.032 Uiso 1 1 calc R . .
C121 C 0.7443(2) -0.04092(13) -0.52421(12) 0.0277(4) Uani 1 1 d . . .
H121 H 0.8318 -0.0180 -0.5316 0.033 Uiso 1 1 calc R . .
C122 C 0.7163(2) -0.01085(12) -0.45881(12) 0.0246(4) Uani 1 1 d . . .
H122 H 0.7839 0.0326 -0.4234 0.030 Uiso 1 1 calc R . .
C123 C 0.5912(2) -0.04445(11) -0.44627(11) 0.0214(3) Uani 1 1 d . . .
H123 H 0.5731 -0.0246 -0.4021 0.026 Uiso 1 1 calc R . .
C124 C 0.49010(19) -0.10869(11) -0.49981(10) 0.0187(3) Uani 1 1 d . . .
C125 C 0.35801(19) -0.14652(10) -0.48986(10) 0.0167(3) Uani 1 1 d . . .
N126 N 0.33456(17) -0.11772(9) -0.42512(8) 0.0180(3) Uani 1 1 d . . .
C127 C 0.22120(19) -0.14515(10) -0.40742(9) 0.0163(3) Uani 1 1 d . . .
C128 C 0.21112(19) -0.11339(10) -0.33135(9) 0.0173(3) Uani 1 1 d . . .
C129 C 0.04735(19) -0.14453(10) -0.34398(9) 0.0169(3) Uani 1 1 d . . .
C130 C -0.4185(2) -0.31576(12) -0.57244(13) 0.0279(4) Uani 1 1 d . . .
H13A H -0.4130 -0.2721 -0.5337 0.042 Uiso 1 1 calc R . .
H13B H -0.5187 -0.3451 -0.5968 0.042 Uiso 1 1 calc R . .
H13C H -0.3766 -0.2976 -0.6081 0.042 Uiso 1 1 calc R . .
C131 C -0.4048(2) -0.39639(12) -0.48482(11) 0.0247(4) Uani 1 1 d . . .
H13D H -0.3422 -0.4195 -0.4552 0.037 Uiso 1 1 calc R . .
H13E H -0.4966 -0.4346 -0.5119 0.037 Uiso 1 1 calc R . .
H13F H -0.4205 -0.3537 -0.4529 0.037 Uiso 1 1 calc R . .
C132 C -0.4481(2) -0.46462(13) -0.66778(12) 0.0283(4) Uani 1 1 d . . .
H13G H -0.4683 -0.4244 -0.6905 0.042 Uiso 1 1 calc R . .
H13H H -0.5314 -0.4888 -0.6547 0.042 Uiso 1 1 calc R . .
H13I H -0.4271 -0.5029 -0.7023 0.042 Uiso 1 1 calc R . .
C133 C -0.2797(2) -0.49547(11) -0.56851(11) 0.0232(4) Uani 1 1 d . . .
H13J H -0.2556 -0.5296 -0.6053 0.035 Uiso 1 1 calc R . .
H13K H -0.3611 -0.5241 -0.5567 0.035 Uiso 1 1 calc R . .
H13L H -0.1974 -0.4741 -0.5242 0.035 Uiso 1 1 calc R . .
C134 C 0.2724(2) -0.02653(11) -0.30327(11) 0.0231(4) Uani 1 1 d . . .
H13M H 0.3751 -0.0123 -0.2971 0.035 Uiso 1 1 calc R . .
H13N H 0.2566 -0.0090 -0.2562 0.035 Uiso 1 1 calc R . .
H13O H 0.2247 -0.0027 -0.3386 0.035 Uiso 1 1 calc R . .
C135 C 0.2994(2) -0.15030(12) -0.27992(11) 0.0232(4) Uani 1 1 d . . .
H13P H 0.2629 -0.2059 -0.2983 0.035 Uiso 1 1 calc R . .
H13Q H 0.2915 -0.1344 -0.2307 0.035 Uiso 1 1 calc R . .
H13R H 0.3998 -0.1340 -0.2782 0.035 Uiso 1 1 calc R . .
C136 C -0.0354(2) -0.08905(11) -0.36888(12) 0.0243(4) Uani 1 1 d . . .
H13S H -0.0112 -0.0754 -0.4110 0.036 Uiso 1 1 calc R . .
H13T H -0.0093 -0.0429 -0.3287 0.036 Uiso 1 1 calc R . .
H13U H -0.1383 -0.1137 -0.3827 0.036 Uiso 1 1 calc R . .
C137 C 0.0072(2) -0.16676(12) -0.27873(10) 0.0232(4) Uani 1 1 d . . .
H13V H -0.0969 -0.1818 -0.2900 0.035 Uiso 1 1 calc R . .
H13W H 0.0495 -0.1231 -0.2354 0.035 Uiso 1 1 calc R . .
H13X H 0.0435 -0.2095 -0.2693 0.035 Uiso 1 1 calc R . .
C300 C 1.5235(4) 0.25910(16) -0.20723(18) 0.0307(6) Uani 0.875(12) 1 d PD A 1
H30D H 1.5682 0.2548 -0.2469 0.037 Uiso 0.875(12) 1 calc PR A 1
H30E H 1.5986 0.2896 -0.1611 0.037 Uiso 0.875(12) 1 calc PR A 1
Cl31 Cl 1.4518(3) 0.16810(11) -0.19897(11) 0.0418(3) Uani 0.875(12) 1 d PD A 1
Cl32 Cl 1.3877(5) 0.30693(14) -0.22696(12) 0.0520(5) Uani 0.875(12) 1 d PD A 1
C400 C 0.4837(4) 0.2729(2) -0.6783(2) 0.0339(7) Uani 0.688(3) 1 d PD B 1
H40A H 0.5689 0.3084 -0.6394 0.041 Uiso 0.688(3) 1 calc PR B 1
H40B H 0.5142 0.2540 -0.7211 0.041 Uiso 0.688(3) 1 calc PR B 1
Cl41 Cl 0.41143(16) 0.19496(9) -0.64643(10) 0.0390(3) Uani 0.688(3) 1 d PD B 1
Cl42 Cl 0.3573(7) 0.3216(2) -0.7033(3) 0.0383(6) Uani 0.688(3) 1 d PD B 1
C350 C 1.561(2) 0.2621(9) -0.2133(16) 0.0307(6) Uani 0.125(12) 1 d PD A 2
H35D H 1.5786 0.2501 -0.2611 0.037 Uiso 0.125(12) 1 calc PR A 2
H35E H 1.6531 0.2894 -0.1751 0.037 Uiso 0.125(12) 1 calc PR A 2
Cl36 Cl 1.4825(16) 0.1782(7) -0.1945(9) 0.0418(3) Uani 0.125(12) 1 d PD A 2
Cl37 Cl 1.442(2) 0.3208(8) -0.2152(7) 0.0520(5) Uani 0.125(12) 1 d PD A 2
C450 C 0.3728(9) 0.2241(4) -0.7416(4) 0.0339(7) Uani 0.312(3) 1 d PD B 2
H45A H 0.4630 0.2326 -0.7544 0.041 Uiso 0.312(3) 1 calc PR B 2
H45B H 0.2944 0.1926 -0.7862 0.041 Uiso 0.312(3) 1 calc PR B 2
Cl46 Cl 0.3842(4) 0.1744(2) -0.6734(2) 0.0390(3) Uani 0.312(3) 1 d PD B 2
Cl47 Cl 0.3415(17) 0.3120(5) -0.7127(6) 0.0383(6) Uani 0.312(3) 1 d PD B 2
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'
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
N1 Fe1 N2 91.98(6) . . ?
N1 Fe1 N3 175.76(6) . . ?
N2 Fe1 N3 92.24(6) . . ?
N1 Fe1 N4 92.05(6) . . ?
N2 Fe1 N4 175.88(6) . . ?
N3 Fe1 N4 83.72(6) . . ?
N1 Fe1 Cl11 90.70(5) . . ?
N2 Fe1 Cl11 90.64(5) . . ?
N3 Fe1 Cl11 89.63(5) . . ?
N4 Fe1 Cl11 90.15(5) . . ?
N1 Fe1 Cl12 89.69(5) . . ?
N2 Fe1 Cl12 89.72(5) . . ?
N3 Fe1 Cl12 89.96(5) . . ?
N4 Fe1 Cl12 89.46(5) . . ?
Cl11 Fe1 Cl12 179.46(2) . . ?
C1 N1 C27 109.47(14) . . ?
C1 N1 Fe1 127.18(12) . . ?
C27 N1 Fe1 123.34(12) . . ?
N1 C1 C2 124.60(16) . . ?
N1 C1 C29 111.26(15) . . ?
C2 C1 C29 123.93(16) . . ?
C3 N2 C6 109.41(14) . . ?
C3 N2 Fe1 127.21(12) . . ?
C6 N2 Fe1 123.29(12) . . ?
C3 C2 C1 124.59(17) . . ?
C8 N3 C16 118.84(14) . . ?
C8 N3 Fe1 126.41(12) . . ?
C16 N3 Fe1 114.75(11) . . ?
N2 C3 C2 124.16(16) . . ?
N2 C3 C4 111.94(15) . . ?
C2 C3 C4 123.52(16) . . ?
C25 N4 C17 118.67(15) . . ?
C25 N4 Fe1 126.71(12) . . ?
C17 N4 Fe1 114.58(11) . . ?
C3 C4 C30 114.68(16) . . ?
C3 C4 C31 103.84(15) . . ?
C30 C4 C31 108.98(16) . . ?
C3 C4 C5 101.68(13) . . ?
C30 C4 C5 115.59(16) . . ?
C31 C4 C5 111.37(16) . . ?
C6 C5 C33 112.41(16) . . ?
C6 C5 C32 106.69(15) . . ?
C33 C5 C32 108.77(16) . . ?
C6 C5 C4 101.09(14) . . ?
C33 C5 C4 115.96(15) . . ?
C32 C5 C4 111.43(16) . . ?
N7 C6 N2 128.86(16) . . ?
N7 C6 C5 119.57(15) . . ?
N2 C6 C5 111.48(14) . . ?
C6 N7 C8 124.39(15) . . ?
N3 C8 N7 124.79(15) . . ?
N3 C8 C9 118.60(15) . . ?
N7 C8 C9 116.62(15) . . ?
C14 C9 C10 120.14(16) . . ?
C14 C9 C8 117.70(15) . . ?
C10 C9 C8 122.16(16) . . ?
C11 C10 C9 119.63(17) . . ?
C10 C11 C12 120.36(17) . . ?
C13 C12 C11 120.76(17) . . ?
C12 C13 C14 119.81(17) . . ?
N15 C14 C9 121.97(15) . . ?
N15 C14 C13 118.81(16) . . ?
C9 C14 C13 119.22(16) . . ?
C16 N15 C14 115.89(15) . . ?
N15 C16 N3 126.91(16) . . ?
N15 C16 C17 119.59(15) . . ?
N3 C16 C17 113.49(14) . . ?
N18 C17 N4 126.96(16) . . ?
N18 C17 C16 119.68(15) . . ?
N4 C17 C16 113.36(15) . . ?
N18 C19 C20 118.64(17) . . ?
N18 C19 C24 121.97(16) . . ?
C20 C19 C24 119.39(16) . . ?
C17 N18 C19 116.02(15) . . ?
C21 C20 C19 119.90(18) . . ?
C20 C21 C22 120.58(17) . . ?
C23 C22 C21 120.56(18) . . ?
C22 C23 C24 119.68(18) . . ?
C23 C24 C19 119.86(16) . . ?
C23 C24 C25 122.58(16) . . ?
C19 C24 C25 117.55(16) . . ?
N4 C25 N26 124.26(16) . . ?
N4 C25 C24 118.80(16) . . ?
N26 C25 C24 116.94(15) . . ?
C27 N26 C25 124.46(16) . . ?
N26 C27 N1 128.85(16) . . ?
N26 C27 C28 120.94(15) . . ?
N1 C27 C28 110.12(15) . . ?
C27 C28 C35 113.28(16) . . ?
C27 C28 C34 106.10(15) . . ?
C35 C28 C34 108.53(16) . . ?
C27 C28 C29 100.82(14) . . ?
C35 C28 C29 115.93(16) . . ?
C34 C28 C29 111.67(16) . . ?
C1 C29 C36 114.65(16) . . ?
C1 C29 C37 105.07(15) . . ?
C36 C29 C37 108.40(16) . . ?
C1 C29 C28 100.87(14) . . ?
C36 C29 C28 116.14(16) . . ?
C37 C29 C28 111.08(16) . . ?
N102 Fe2 N101 92.09(6) . . ?
N102 Fe2 N104 175.25(6) . . ?
N101 Fe2 N104 92.60(6) . . ?
N102 Fe2 N103 91.88(6) . . ?
N101 Fe2 N103 176.03(6) . . ?
N104 Fe2 N103 83.43(6) . . ?
N102 Fe2 Cl21 90.15(5) . . ?
N101 Fe2 Cl21 89.09(5) . . ?
N104 Fe2 Cl21 89.16(5) . . ?
N103 Fe2 Cl21 90.91(5) . . ?
N102 Fe2 Cl22 90.73(5) . . ?
N101 Fe2 Cl22 89.96(5) . . ?
N104 Fe2 Cl22 90.04(5) . . ?
N103 Fe2 Cl22 89.98(5) . . ?
Cl21 Fe2 Cl22 178.73(2) . . ?
C101 N101 C127 109.70(14) . . ?
C101 N101 Fe2 127.08(12) . . ?
C127 N101 Fe2 123.12(12) . . ?
N101 C101 C102 124.52(16) . . ?
N101 C101 C129 111.74(15) . . ?
C102 C101 C129 123.24(16) . . ?
C103 N102 C106 109.10(15) . . ?
C103 N102 Fe2 127.27(12) . . ?
C106 N102 Fe2 123.61(12) . . ?
C103 C102 C101 124.37(16) . . ?
C108 N103 C116 118.56(15) . . ?
C108 N103 Fe2 126.60(12) . . ?
C116 N103 Fe2 114.82(12) . . ?
N102 C103 C102 124.40(16) . . ?
N102 C103 C104 111.35(15) . . ?
C102 C103 C104 124.02(16) . . ?
C125 N104 C117 118.93(15) . . ?
C125 N104 Fe2 126.15(12) . . ?
C117 N104 Fe2 114.87(12) . . ?
C103 C104 C131 115.41(16) . . ?
C103 C104 C105 100.82(14) . . ?
C131 C104 C105 115.46(15) . . ?
C103 C104 C130 105.04(15) . . ?
C131 C104 C130 108.31(16) . . ?
C105 C104 C130 111.26(16) . . ?
C106 C105 C132 113.68(16) . . ?
C106 C105 C133 105.79(15) . . ?
C132 C105 C133 108.56(16) . . ?
C106 C105 C104 100.87(14) . . ?
C132 C105 C104 116.00(17) . . ?
C133 C105 C104 111.38(15) . . ?
N107 C106 N102 129.24(17) . . ?
N107 C106 C105 120.02(16) . . ?
N102 C106 C105 110.60(15) . . ?
C106 N107 C108 123.85(16) . . ?
N103 C108 N107 124.77(16) . . ?
N103 C108 C109 118.94(16) . . ?
N107 C108 C109 116.28(16) . . ?
C114 C109 C110 120.05(17) . . ?
C114 C109 C108 117.73(17) . . ?
C110 C109 C108 122.15(17) . . ?
C111 C110 C109 119.42(19) . . ?
C110 C111 C112 120.62(19) . . ?
C113 C112 C111 120.71(18) . . ?
C112 C113 C114 119.77(19) . . ?
N115 C114 C109 121.57(16) . . ?
N115 C114 C113 119.00(18) . . ?
C109 C114 C113 119.42(18) . . ?
C116 N115 C114 116.26(16) . . ?
N115 C116 N103 126.89(17) . . ?
N115 C116 C117 119.86(16) . . ?
N103 C116 C117 113.26(15) . . ?
N118 C117 N104 126.97(17) . . ?
N118 C117 C116 119.52(16) . . ?
N104 C117 C116 113.51(15) . . ?
C117 N118 C119 116.13(16) . . ?
N118 C119 C120 118.88(18) . . ?
N118 C119 C124 121.66(16) . . ?
C120 C119 C124 119.46(18) . . ?
C121 C120 C119 119.4(2) . . ?
C120 C121 C122 121.25(18) . . ?
C123 C122 C121 120.29(19) . . ?
C122 C123 C124 119.52(19) . . ?
C123 C124 C119 120.03(17) . . ?
C123 C124 C125 122.21(17) . . ?
C119 C124 C125 117.76(17) . . ?
N104 C125 N126 124.73(16) . . ?
N104 C125 C124 118.53(16) . . ?
N126 C125 C124 116.74(16) . . ?
C127 N126 C125 124.58(16) . . ?
N126 C127 N101 128.77(16) . . ?
N126 C127 C128 120.49(15) . . ?
N101 C127 C128 110.66(15) . . ?
C127 C128 C134 113.05(15) . . ?
C127 C128 C135 106.01(15) . . ?
C134 C128 C135 108.85(15) . . ?
C127 C128 C129 101.19(13) . . ?
C134 C128 C129 115.17(15) . . ?
C135 C128 C129 112.09(15) . . ?
C101 C129 C137 113.86(15) . . ?
C101 C129 C136 104.27(14) . . ?
C137 C129 C136 109.33(16) . . ?
C101 C129 C128 101.57(14) . . ?
C137 C129 C128 114.97(15) . . ?
C136 C129 C128 112.21(15) . . ?
Cl31 C300 Cl32 111.20(16) . . ?
Cl42 C400 Cl41 110.9(3) . . ?
Cl36 C350 Cl37 108.7(6) . . ?
Cl47 C450 Cl46 111.8(5) . . ?
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 N1 1.9236(15) . ?
Fe1 N2 1.9355(15) . ?
Fe1 N3 1.9405(14) . ?
Fe1 N4 1.9459(15) . ?
Fe1 Cl11 2.2774(5) . ?
Fe1 Cl12 2.2859(5) . ?
N1 C1 1.354(2) . ?
N1 C27 1.382(2) . ?
C1 C2 1.389(2) . ?
C1 C29 1.515(2) . ?
N2 C3 1.355(2) . ?
N2 C6 1.372(2) . ?
C2 C3 1.388(2) . ?
N3 C8 1.346(2) . ?
N3 C16 1.381(2) . ?
C3 C4 1.519(2) . ?
N4 C25 1.347(2) . ?
N4 C17 1.382(2) . ?
C4 C30 1.529(3) . ?
C4 C31 1.559(3) . ?
C4 C5 1.565(2) . ?
C5 C6 1.527(2) . ?
C5 C33 1.532(3) . ?
C5 C32 1.547(3) . ?
C6 N7 1.306(2) . ?
N7 C8 1.370(2) . ?
C8 C9 1.441(2) . ?
C9 C14 1.415(2) . ?
C9 C10 1.415(2) . ?
C10 C11 1.381(3) . ?
C11 C12 1.414(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.417(2) . ?
C14 N15 1.382(2) . ?
N15 C16 1.308(2) . ?
C16 C17 1.494(2) . ?
C17 N18 1.308(2) . ?
C19 N18 1.380(2) . ?
C19 C20 1.417(3) . ?
C19 C24 1.418(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.415(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.416(2) . ?
C24 C25 1.441(2) . ?
C25 N26 1.370(2) . ?
N26 C27 1.301(2) . ?
C27 C28 1.521(2) . ?
C28 C35 1.528(3) . ?
C28 C34 1.545(3) . ?
C28 C29 1.562(3) . ?
C29 C36 1.526(3) . ?
C29 C37 1.557(3) . ?
Fe2 N102 1.9250(15) . ?
Fe2 N101 1.9309(15) . ?
Fe2 N104 1.9421(15) . ?
Fe2 N103 1.9481(15) . ?
Fe2 Cl21 2.2749(5) . ?
Fe2 Cl22 2.2899(5) . ?
N101 C101 1.351(2) . ?
N101 C127 1.380(2) . ?
C101 C102 1.394(2) . ?
C101 C129 1.519(2) . ?
N102 C103 1.355(2) . ?
N102 C106 1.376(2) . ?
C102 C103 1.386(2) . ?
N103 C108 1.349(2) . ?
N103 C116 1.376(2) . ?
C103 C104 1.517(2) . ?
N104 C125 1.347(2) . ?
N104 C117 1.376(2) . ?
C104 C131 1.525(3) . ?
C104 C105 1.555(3) . ?
C104 C130 1.556(3) . ?
C105 C106 1.520(3) . ?
C105 C132 1.528(3) . ?
C105 C133 1.550(3) . ?
C106 N107 1.305(2) . ?
N107 C108 1.369(2) . ?
C108 C109 1.440(2) . ?
C109 C114 1.413(3) . ?
C109 C110 1.422(3) . ?
C110 C111 1.381(3) . ?
C111 C112 1.411(3) . ?
C112 C113 1.383(3) . ?
C113 C114 1.418(3) . ?
C114 N115 1.386(3) . ?
N115 C116 1.309(2) . ?
C116 C117 1.495(3) . ?
C117 N118 1.309(2) . ?
N118 C119 1.380(2) . ?
C119 C120 1.418(3) . ?
C119 C124 1.421(3) . ?
C120 C121 1.379(3) . ?
C121 C122 1.415(3) . ?
C122 C123 1.382(3) . ?
C123 C124 1.417(3) . ?
C124 C125 1.441(2) . ?
C125 N126 1.375(2) . ?
N126 C127 1.303(2) . ?
C127 C128 1.529(2) . ?
C128 C134 1.533(3) . ?
C128 C135 1.545(3) . ?
C128 C129 1.562(3) . ?
C129 C137 1.537(3) . ?
C129 C136 1.547(3) . ?
C300 Cl31 1.749(3) . ?
C300 Cl32 1.800(3) . ?
C400 Cl42 1.753(4) . ?
C400 Cl41 1.777(3) . ?
C350 Cl36 1.743(5) . ?
C350 Cl37 1.797(6) . ?
C450 Cl47 1.751(6) . ?
C450 Cl46 1.768(5) . ?
