#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306867.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_4306867
loop_
_publ_author_name
'Javier Vela'
'Jordi Cirera'
'Jeremy M. Smith'
'Rene J. Lachicotte'
'Christine J. Flaschenriem'
'Santiago Alvarez'
'Patrick L. Holland'
_publ_section_title
;
Quantitative Geometric Descriptions of the Belt Iron Atoms of the
Iron-Molybdenum Cofactor of Nitrogenase and Synthetic Iron(II) Model
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              60
_journal_page_last               71
_journal_paper_doi               10.1021/ic0609148
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C37 H56 Cl Fe N3, C5 H12'
_chemical_formula_sum            'C42 H68 Cl Fe N3'
_chemical_formula_weight         706.29
_chemical_name_common            HOLJS18
_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                113.4930(10)
_cell_angle_beta                 97.6230(10)
_cell_angle_gamma                92.4300(10)
_cell_formula_units_Z            4
_cell_length_a                   12.8392(7)
_cell_length_b                   18.2881(10)
_cell_length_c                   19.5619(11)
_cell_measurement_temperature    193(2)
_cell_volume                     4152.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19223
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+1.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                6856
_reflns_number_total             11947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609148si20060525_034035_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4306867
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 0.35213(7) 0.09333(5) 0.73069(5) 0.0297(2) Uani 1 1 d . . .
Fe2 Fe 0.99737(7) 0.39346(5) 0.29717(5) 0.0315(3) Uani 1 1 d . . .
Cl1 Cl 0.30966(14) 0.14222(11) 0.64449(10) 0.0535(5) Uani 1 1 d . . .
Cl2 Cl 1.00410(14) 0.31108(10) 0.35718(10) 0.0493(5) Uani 1 1 d . . .
C12 C 0.2766(5) 0.2180(4) 0.8582(3) 0.0333(16) Uani 1 1 d . . .
N21 N 0.4910(3) 0.0512(3) 0.7448(3) 0.0260(11) Uani 1 1 d . . .
C65 C 0.8619(5) 0.3462(4) 0.0611(3) 0.0388(16) Uani 1 1 d . . .
C105 C 0.9284(5) 0.3154(5) -0.0038(4) 0.062(2) Uani 1 1 d . . .
H10A H 0.8815 0.2962 -0.0526 0.093 Uiso 1 1 calc R . .
H10B H 0.9665 0.2714 -0.0003 0.093 Uiso 1 1 calc R . .
H10C H 0.9792 0.3592 0.0006 0.093 Uiso 1 1 calc R . .
C25 C 1.2015(5) 0.4932(4) 0.1804(4) 0.0419(17) Uani 1 1 d . . .
N11 N 0.3393(3) 0.1506(3) 0.8395(3) 0.0288(12) Uani 1 1 d . . .
C16 C 1.2050(4) 0.4760(4) 0.3333(3) 0.0306(15) Uani 1 1 d . . .
C23 C 0.5217(5) -0.0468(4) 0.6206(3) 0.0336(15) Uani 1 1 d . . .
C102 C 0.4467(5) 0.3142(4) 0.9123(4) 0.0422(17) Uani 1 1 d . . .
H102 H 0.4773 0.2632 0.9070 0.051 Uiso 1 1 calc R . .
C31 C 0.3911(5) 0.1259(3) 0.8898(3) 0.0299(15) Uani 1 1 d . . .
C66 C 1.2127(5) 0.5552(4) 0.3904(4) 0.0393(17) Uani 1 1 d . . .
C13 C 0.5440(4) 0.0298(4) 0.6800(3) 0.0302(15) Uani 1 1 d . . .
N12 N 1.1161(3) 0.4487(3) 0.2732(3) 0.0272(11) Uani 1 1 d . . .
C55 C 0.9328(4) 0.3695(3) 0.1391(3) 0.0282(14) Uani 1 1 d . . .
C106 C 1.1316(5) 0.6131(4) 0.3929(4) 0.0415(17) Uani 1 1 d . . .
H106 H 1.0690 0.5830 0.3537 0.050 Uiso 1 1 calc R . .
C111 C 0.6960(5) 0.0612(4) 0.8998(4) 0.0535(19) Uani 1 1 d . . .
H11A H 0.7582 0.0353 0.9096 0.080 Uiso 1 1 calc R . .
H11B H 0.6554 0.0733 0.9413 0.080 Uiso 1 1 calc R . .
H11C H 0.7189 0.1110 0.8959 0.080 Uiso 1 1 calc R . .
C22 C 0.1661(5) 0.2032(4) 0.8376(4) 0.0395(17) Uani 1 1 d . . .
N22 N 0.9137(4) 0.3455(3) 0.1927(3) 0.0301(12) Uani 1 1 d . . .
C26 C 1.2778(5) 0.4227(4) 0.3384(3) 0.0361(16) Uani 1 1 d . . .
C61 C 0.6257(5) 0.0039(3) 0.8245(3) 0.0338(15) Uani 1 1 d . . .
N14 N 0.2509(4) -0.0111(3) 0.7000(3) 0.0425(14) Uani 1 1 d . . .
C62 C 0.3277(5) 0.2961(4) 0.8911(3) 0.0364(16) Uani 1 1 d . . .
C56 C 1.3005(6) 0.5806(4) 0.4472(4) 0.056(2) Uani 1 1 d . . .
H56 H 1.3090 0.6340 0.4848 0.067 Uiso 1 1 calc R . .
C85 C 1.1592(6) 0.5614(5) 0.1616(5) 0.070(2) Uani 1 1 d . . .
H85A H 1.1389 0.6023 0.2068 0.105 Uiso 1 1 calc R . .
H85B H 1.0974 0.5400 0.1215 0.105 Uiso 1 1 calc R . .
H85C H 1.2143 0.5854 0.1444 0.105 Uiso 1 1 calc R . .
C51 C 0.5259(4) 0.0451(3) 0.8091(3) 0.0277(14) Uani 1 1 d . . .
C35 C 1.1123(4) 0.4545(3) 0.2063(4) 0.0314(15) Uani 1 1 d . . .
C63 C 0.6100(5) 0.0894(4) 0.6731(4) 0.0349(16) Uani 1 1 d . . .
C116 C 1.1714(6) 0.6834(4) 0.3759(4) 0.066(2) Uani 1 1 d . . .
H11D H 1.2296 0.7163 0.4158 0.099 Uiso 1 1 calc R . .
H11E H 1.1136 0.7162 0.3739 0.099 Uiso 1 1 calc R . .
H11F H 1.1965 0.6626 0.3272 0.099 Uiso 1 1 calc R . .
C42 C 0.1585(6) 0.3468(4) 0.8866(4) 0.055(2) Uani 1 1 d . . .
H42 H 0.1180 0.3912 0.8972 0.067 Uiso 1 1 calc R . .
C71 C 0.6986(5) -0.0205(4) 0.7658(4) 0.0445(18) Uani 1 1 d . . .
H71A H 0.6595 -0.0599 0.7177 0.067 Uiso 1 1 calc R . .
H71B H 0.7583 -0.0441 0.7828 0.067 Uiso 1 1 calc R . .
H71C H 0.7249 0.0269 0.7591 0.067 Uiso 1 1 calc R . .
C52 C 0.2656(6) 0.3596(4) 0.9050(4) 0.0472(18) Uani 1 1 d . . .
H52 H 0.2989 0.4131 0.9278 0.057 Uiso 1 1 calc R . .
C72 C 0.1063(5) 0.1206(4) 0.8012(4) 0.0408(17) Uani 1 1 d . . .
H72 H 0.1588 0.0810 0.7980 0.049 Uiso 1 1 calc R . .
C75 C 0.7690(5) 0.2822(4) 0.0393(4) 0.0464(18) Uani 1 1 d . . .
H75A H 0.7254 0.2976 0.0794 0.070 Uiso 1 1 calc R . .
H75B H 0.7956 0.2308 0.0327 0.070 Uiso 1 1 calc R . .
H75C H 0.7263 0.2771 -0.0080 0.070 Uiso 1 1 calc R . .
C14 C 0.1977(5) -0.0675(5) 0.6860(4) 0.0459(18) Uani 1 1 d . . .
C32 C 0.1082(5) 0.2696(5) 0.8525(4) 0.0491(19) Uani 1 1 d . . .
H32 H 0.0334 0.2615 0.8390 0.059 Uiso 1 1 calc R . .
N18 N 0.9247(4) 0.4813(3) 0.3753(3) 0.0432(14) Uani 1 1 d . . .
C93 C 0.3504(5) -0.1329(4) 0.5569(4) 0.055(2) Uani 1 1 d . . .
H93A H 0.3757 -0.1534 0.5082 0.083 Uiso 1 1 calc R . .
H93B H 0.3149 -0.0848 0.5629 0.083 Uiso 1 1 calc R . .
H93C H 0.3005 -0.1740 0.5586 0.083 Uiso 1 1 calc R . .
C91 C 0.4676(5) 0.1772(4) 1.0307(3) 0.0472(18) Uani 1 1 d . . .
H91A H 0.5137 0.1341 1.0222 0.071 Uiso 1 1 calc R . .
H91B H 0.4490 0.1943 1.0814 0.071 Uiso 1 1 calc R . .
H91C H 0.5045 0.2227 1.0262 0.071 Uiso 1 1 calc R . .
C53 C 0.6577(5) 0.0678(4) 0.6099(4) 0.0483(18) Uani 1 1 d . . .
H53 H 0.7058 0.1064 0.6060 0.058 Uiso 1 1 calc R . .
C67 C 0.7471(5) 0.2868(4) 0.2090(3) 0.0366(16) Uani 1 1 d . . .
C117 C 0.6163(5) 0.3856(4) 0.2005(4) 0.059(2) Uani 1 1 d . . .
H11G H 0.5557 0.3461 0.1900 0.088 Uiso 1 1 calc R . .
H11H H 0.6368 0.3816 0.1527 0.088 Uiso 1 1 calc R . .
H11I H 0.5970 0.4396 0.2282 0.088 Uiso 1 1 calc R . .
C73 C 0.4448(5) -0.1116(4) 0.6214(3) 0.0376(16) Uani 1 1 d . . .
H73 H 0.4174 -0.0902 0.6705 0.045 Uiso 1 1 calc R . .
C97 C 1.0560(5) 0.1544(4) 0.1725(4) 0.059(2) Uani 1 1 d . . .
H97A H 1.0597 0.1907 0.2257 0.088 Uiso 1 1 calc R . .
H97B H 1.1269 0.1526 0.1589 0.088 Uiso 1 1 calc R . .
H97C H 1.0277 0.1005 0.1645 0.088 Uiso 1 1 calc R . .
C103 C 0.6283(5) 0.1746(4) 0.7316(4) 0.0437(17) Uani 1 1 d . . .
H103 H 0.5806 0.1808 0.7696 0.052 Uiso 1 1 calc R . .
C17 C 0.8431(5) 0.2762(3) 0.1804(3) 0.0311(15) Uani 1 1 d . . .
C77 C 0.9836(5) 0.1846(4) 0.1230(4) 0.0413(17) Uani 1 1 d . . .
H77 H 1.0184 0.2370 0.1282 0.050 Uiso 1 1 calc R . .
C37 C 0.8104(5) 0.1346(4) 0.1414(4) 0.0453(18) Uani 1 1 d . . .
H37 H 0.8320 0.0824 0.1192 0.054 Uiso 1 1 calc R . .
C76 C 1.2671(5) 0.3358(4) 0.2840(4) 0.0437(17) Uani 1 1 d . . .
H76 H 1.1966 0.3230 0.2509 0.052 Uiso 1 1 calc R . .
C21 C 0.3663(5) 0.1464(3) 0.9713(3) 0.0343(15) Uani 1 1 d . . .
C41 C 0.4705(5) 0.0748(3) 0.8712(3) 0.0311(15) Uani 1 1 d . . .
H41 H 0.4924 0.0555 0.9087 0.037 Uiso 1 1 calc R . .
C15 C 1.3062(5) 0.5278(4) 0.2351(4) 0.0463(18) Uani 1 1 d . . .
H15A H 1.3352 0.4862 0.2493 0.069 Uiso 1 1 calc R . .
H15B H 1.2937 0.5730 0.2804 0.069 Uiso 1 1 calc R . .
H15C H 1.3566 0.5463 0.2104 0.069 Uiso 1 1 calc R . .
C33 C 0.5710(5) -0.0643(4) 0.5572(4) 0.0451(18) Uani 1 1 d . . .
H33 H 0.5575 -0.1164 0.5174 0.054 Uiso 1 1 calc R . .
C27 C 0.8770(5) 0.2000(4) 0.1489(3) 0.0370(16) Uani 1 1 d . . .
C18 C 0.8788(5) 0.5197(4) 0.4196(4) 0.0416(17) Uani 1 1 d . . .
C45 C 1.0221(5) 0.4227(3) 0.1500(3) 0.0334(15) Uani 1 1 d . . .
H45 H 1.0215 0.4412 0.1109 0.040 Uiso 1 1 calc R . .
C101 C 0.5847(5) -0.0731(4) 0.8320(4) 0.0495(19) Uani 1 1 d . . .
H10D H 0.5369 -0.1076 0.7856 0.074 Uiso 1 1 calc R . .
H10E H 0.5467 -0.0585 0.8750 0.074 Uiso 1 1 calc R . .
H10F H 0.6446 -0.1018 0.8399 0.074 Uiso 1 1 calc R . .
C82 C 0.0253(6) 0.1090(4) 0.8480(5) 0.066(2) Uani 1 1 d . . .
H82A H 0.0616 0.1169 0.8981 0.099 Uiso 1 1 calc R . .
H82B H -0.0112 0.0547 0.8224 0.099 Uiso 1 1 calc R . .
H82C H -0.0263 0.1481 0.8533 0.099 Uiso 1 1 calc R . .
C107 C 0.7099(5) 0.3688(4) 0.2485(4) 0.0417(17) Uani 1 1 d . . .
H107 H 0.7703 0.4099 0.2581 0.050 Uiso 1 1 calc R . .
C11 C 0.2870(5) 0.2083(4) 1.0002(4) 0.0474(18) Uani 1 1 d . . .
H11J H 0.3156 0.2604 1.0037 0.071 Uiso 1 1 calc R . .
H11K H 0.2750 0.2131 1.0502 0.071 Uiso 1 1 calc R . .
H11L H 0.2200 0.1906 0.9651 0.071 Uiso 1 1 calc R . .
C57 C 0.6844(5) 0.2193(4) 0.1995(4) 0.0492(19) Uani 1 1 d . . .
H57 H 0.6186 0.2253 0.2173 0.059 Uiso 1 1 calc R . .
C43 C 0.6385(6) -0.0077(5) 0.5517(4) 0.055(2) Uani 1 1 d . . .
H43 H 0.6717 -0.0203 0.5084 0.065 Uiso 1 1 calc R . .
C81 C 0.3154(6) 0.0680(4) 0.9698(4) 0.054(2) Uani 1 1 d . . .
H81A H 0.2521 0.0484 0.9310 0.081 Uiso 1 1 calc R . .
H81B H 0.2959 0.0779 1.0192 0.081 Uiso 1 1 calc R . .
H81C H 0.3659 0.0277 0.9581 0.081 Uiso 1 1 calc R . .
C96 C 1.2728(6) 0.2814(4) 0.3263(4) 0.062(2) Uani 1 1 d . . .
H96A H 1.3412 0.2937 0.3596 0.093 Uiso 1 1 calc R . .
H96B H 1.2651 0.2253 0.2900 0.093 Uiso 1 1 calc R . .
H96C H 1.2159 0.2903 0.3566 0.093 Uiso 1 1 calc R . .
C123 C 0.6025(5) 0.2334(4) 0.6952(4) 0.056(2) Uani 1 1 d . . .
H12A H 0.6467 0.2265 0.6563 0.085 Uiso 1 1 calc R . .
H12B H 0.6166 0.2885 0.7340 0.085 Uiso 1 1 calc R . .
H12C H 0.5278 0.2229 0.6722 0.085 Uiso 1 1 calc R . .
C28 C 0.8197(5) 0.5690(4) 0.4760(4) 0.057(2) Uani 1 1 d . . .
H28A H 0.8687 0.6034 0.5217 0.085 Uiso 1 1 calc R . .
H28B H 0.7716 0.5346 0.4882 0.085 Uiso 1 1 calc R . .
H28C H 0.7787 0.6024 0.4563 0.085 Uiso 1 1 calc R . .
C46 C 1.3751(6) 0.5297(5) 0.4498(4) 0.063(2) Uani 1 1 d . . .
H46 H 1.4348 0.5482 0.4888 0.076 Uiso 1 1 calc R . .
C92 C 0.0538(5) 0.1030(4) 0.7210(4) 0.057(2) Uani 1 1 d . . .
H92A H 0.0007 0.1403 0.7224 0.086 Uiso 1 1 calc R . .
H92B H 0.0196 0.0478 0.6971 0.086 Uiso 1 1 calc R . .
H92C H 0.1073 0.1094 0.6919 0.086 Uiso 1 1 calc R . .
C112 C 0.4838(6) 0.3761(4) 0.9930(4) 0.061(2) Uani 1 1 d . . .
H11M H 0.4575 0.4274 0.9988 0.092 Uiso 1 1 calc R . .
H11N H 0.5612 0.3830 1.0036 0.092 Uiso 1 1 calc R . .
H11O H 0.4565 0.3576 1.0285 0.092 Uiso 1 1 calc R . .
C95 C 1.2304(6) 0.4280(5) 0.1081(4) 0.070(2) Uani 1 1 d . . .
H95A H 1.2861 0.4509 0.0905 0.106 Uiso 1 1 calc R . .
H95B H 1.1678 0.4083 0.0687 0.106 Uiso 1 1 calc R . .
H95C H 1.2556 0.3835 0.1193 0.106 Uiso 1 1 calc R . .
C47 C 0.7140(5) 0.1436(4) 0.1654(4) 0.053(2) Uani 1 1 d . . .
H47 H 0.6685 0.0980 0.1584 0.064 Uiso 1 1 calc R . .
C115 C 0.8150(6) 0.4225(4) 0.0616(4) 0.062(2) Uani 1 1 d . . .
H11P H 0.7740 0.4109 0.0118 0.092 Uiso 1 1 calc R . .
H11Q H 0.8723 0.4649 0.0734 0.092 Uiso 1 1 calc R . .
H11R H 0.7688 0.4402 0.0999 0.092 Uiso 1 1 calc R . .
C36 C 1.3637(5) 0.4516(4) 0.3956(4) 0.054(2) Uani 1 1 d . . .
H36 H 1.4161 0.4172 0.3980 0.065 Uiso 1 1 calc R . .
C127 C 0.6812(5) 0.3797(4) 0.3257(4) 0.060(2) Uani 1 1 d . . .
H12D H 0.6168 0.3448 0.3180 0.090 Uiso 1 1 calc R . .
H12E H 0.6694 0.4357 0.3537 0.090 Uiso 1 1 calc R . .
H12F H 0.7392 0.3655 0.3544 0.090 Uiso 1 1 calc R . .
C126 C 1.0947(6) 0.6462(4) 0.4696(4) 0.059(2) Uani 1 1 d . . .
H12G H 1.0738 0.6018 0.4826 0.088 Uiso 1 1 calc R . .
H12H H 1.0342 0.6765 0.4673 0.088 Uiso 1 1 calc R . .
H12I H 1.1524 0.6817 0.5082 0.088 Uiso 1 1 calc R . .
C24 C 0.1279(6) -0.1406(4) 0.6683(4) 0.070(2) Uani 1 1 d . . .
H24A H 0.1702 -0.1820 0.6734 0.105 Uiso 1 1 calc R . .
H24B H 0.0902 -0.1597 0.6164 0.105 Uiso 1 1 calc R . .
H24C H 0.0767 -0.1288 0.7033 0.105 Uiso 1 1 calc R . .
C83 C 0.4949(5) -0.1885(4) 0.6139(4) 0.056(2) Uani 1 1 d . . .
H83A H 0.5201 -0.2115 0.5653 0.084 Uiso 1 1 calc R . .
H83B H 0.4421 -0.2272 0.6165 0.084 Uiso 1 1 calc R . .
H83C H 0.5544 -0.1760 0.6550 0.084 Uiso 1 1 calc R . .
C122 C 0.4903(6) 0.3442(5) 0.8578(4) 0.066(2) Uani 1 1 d . . .
H12J H 0.4660 0.3054 0.8057 0.099 Uiso 1 1 calc R . .
H12K H 0.5677 0.3503 0.8683 0.099 Uiso 1 1 calc R . .
H12L H 0.4650 0.3961 0.8646 0.099 Uiso 1 1 calc R . .
C87 C 0.9749(6) 0.1258(4) 0.0402(4) 0.065(2) Uani 1 1 d . . .
H87A H 0.9447 0.0729 0.0338 0.097 Uiso 1 1 calc R . .
H87B H 1.0453 0.1217 0.0256 0.097 Uiso 1 1 calc R . .
H87C H 0.9291 0.1451 0.0081 0.097 Uiso 1 1 calc R . .
C113 C 0.7437(6) 0.1979(5) 0.7732(5) 0.087(3) Uani 1 1 d . . .
H11S H 0.7642 0.1584 0.7933 0.130 Uiso 1 1 calc R . .
H11T H 0.7496 0.2510 0.8149 0.130 Uiso 1 1 calc R . .
H11U H 0.7905 0.1991 0.7379 0.130 Uiso 1 1 calc R . .
C86 C 1.3534(7) 0.3173(5) 0.2334(5) 0.087(3) Uani 1 1 d . . .
H86A H 1.3480 0.3496 0.2036 0.130 Uiso 1 1 calc R . .
H86B H 1.3437 0.2603 0.1992 0.130 Uiso 1 1 calc R . .
H86C H 1.4231 0.3302 0.2650 0.130 Uiso 1 1 calc R . .
C8S C 0.7071(5) 0.6091(4) 0.3338(4) 0.0386(16) Uiso 1 1 d . . .
H8S1 H 0.7496 0.6383 0.3846 0.046 Uiso 1 1 calc R . .
H8S2 H 0.7050 0.5510 0.3216 0.046 Uiso 1 1 calc R . .
C3S C 0.9574(5) 0.8654(4) 0.5283(4) 0.0412(17) Uiso 1 1 d . . .
H3S1 H 0.9728 0.9193 0.5703 0.049 Uiso 1 1 calc R . .
H3S2 H 1.0068 0.8302 0.5398 0.049 Uiso 1 1 calc R . .
C4S C 0.9750(7) 0.8708(6) 0.4643(6) 0.098(3) Uiso 1 1 d . . .
H4S1 H 0.9258 0.9060 0.4525 0.118 Uiso 1 1 calc R . .
H4S2 H 0.9606 0.8170 0.4221 0.118 Uiso 1 1 calc R . .
C5S C 1.0871(7) 0.9040(5) 0.4707(5) 0.091(3) Uiso 1 1 d . . .
H5S1 H 1.1048 0.9537 0.5165 0.136 Uiso 1 1 calc R . .
H5S2 H 1.0941 0.9150 0.4263 0.136 Uiso 1 1 calc R . .
H5S3 H 1.1352 0.8647 0.4734 0.136 Uiso 1 1 calc R . .
C10S C 0.8593(8) 0.6164(7) 0.2865(6) 0.126(4) Uiso 1 1 d . . .
H10G H 0.8995 0.6627 0.3289 0.188 Uiso 1 1 calc R . .
H10H H 0.8798 0.6138 0.2391 0.188 Uiso 1 1 calc R . .
H10I H 0.8742 0.5672 0.2928 0.188 Uiso 1 1 calc R . .
C2S C 0.8510(9) 0.8344(7) 0.5249(7) 0.139(4) Uiso 1 1 d . . .
H2S1 H 0.8003 0.8551 0.4960 0.167 Uiso 1 1 calc R . .
H2S2 H 0.8429 0.7751 0.4995 0.167 Uiso 1 1 calc R . .
C1S C 0.8312(9) 0.8592(7) 0.5990(7) 0.137(4) Uiso 1 1 d . . .
H1S1 H 0.8774 0.8345 0.6258 0.206 Uiso 1 1 calc R . .
H1S2 H 0.7572 0.8429 0.5982 0.206 Uiso 1 1 calc R . .
H1S3 H 0.8450 0.9177 0.6249 0.206 Uiso 1 1 calc R . .
C9S C 0.7519(9) 0.6245(7) 0.2845(7) 0.132(4) Uiso 1 1 d . . .
H9S1 H 0.7412 0.6802 0.2916 0.159 Uiso 1 1 calc R . .
H9S2 H 0.7147 0.5887 0.2335 0.159 Uiso 1 1 calc R . .
C7S C 0.6081(10) 0.6306(8) 0.3346(8) 0.153(5) Uiso 1 1 d . . .
H7S1 H 0.5604 0.5868 0.2933 0.183 Uiso 1 1 calc R . .
H7S2 H 0.6060 0.6786 0.3230 0.183 Uiso 1 1 calc R . .
C6S C 0.5684(9) 0.6474(7) 0.4010(7) 0.139(4) Uiso 1 1 d . . .
H6S1 H 0.5627 0.5988 0.4106 0.208 Uiso 1 1 calc R . .
H6S2 H 0.4984 0.6660 0.3966 0.208 Uiso 1 1 calc R . .
H6S3 H 0.6160 0.6893 0.4430 0.208 Uiso 1 1 calc R . .
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
N11 Fe1 N21 98.01(18) . . ?
N11 Fe1 N14 101.0(2) . . ?
N21 Fe1 N14 99.57(19) . . ?
N11 Fe1 Cl1 123.81(14) . . ?
N21 Fe1 Cl1 122.80(14) . . ?
N14 Fe1 Cl1 107.38(16) . . ?
N12 Fe2 N22 96.54(19) . . ?
N12 Fe2 N18 107.66(19) . . ?
N22 Fe2 N18 113.8(2) . . ?
N12 Fe2 Cl2 129.08(14) . . ?
N22 Fe2 Cl2 114.46(14) . . ?
N18 Fe2 Cl2 95.86(16) . . ?
C62 C12 C22 121.5(6) . . ?
C62 C12 N11 119.3(5) . . ?
C22 C12 N11 119.0(6) . . ?
C51 N21 C13 126.3(5) . . ?
C51 N21 Fe1 120.3(4) . . ?
C13 N21 Fe1 113.4(3) . . ?
C75 C65 C115 106.6(5) . . ?
C75 C65 C105 105.8(5) . . ?
C115 C65 C105 108.9(6) . . ?
C75 C65 C55 117.3(5) . . ?
C115 C65 C55 107.3(5) . . ?
C105 C65 C55 110.7(5) . . ?
C65 C105 H10A 109.5 . . ?
C65 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C65 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C85 C25 C15 107.0(5) . . ?
C85 C25 C95 108.9(6) . . ?
C15 C25 C95 105.8(5) . . ?
C85 C25 C35 108.9(5) . . ?
C15 C25 C35 118.0(5) . . ?
C95 C25 C35 107.9(5) . . ?
C31 N11 C12 125.1(5) . . ?
C31 N11 Fe1 118.5(4) . . ?
C12 N11 Fe1 116.4(3) . . ?
C26 C16 C66 120.9(6) . . ?
C26 C16 N12 119.8(5) . . ?
C66 C16 N12 119.1(5) . . ?
C33 C23 C13 119.1(6) . . ?
C33 C23 C73 117.9(6) . . ?
C13 C23 C73 123.0(5) . . ?
C62 C102 C112 113.9(5) . . ?
C62 C102 C122 109.8(5) . . ?
C112 C102 C122 108.6(6) . . ?
C62 C102 H102 108.1 . . ?
C112 C102 H102 108.1 . . ?
C122 C102 H102 108.1 . . ?
N11 C31 C41 121.6(5) . . ?
N11 C31 C21 125.0(5) . . ?
C41 C31 C21 113.4(5) . . ?
C56 C66 C16 117.9(6) . . ?
C56 C66 C106 118.1(6) . . ?
C16 C66 C106 124.0(6) . . ?
C23 C13 C63 120.0(6) . . ?
C23 C13 N21 120.6(5) . . ?
C63 C13 N21 119.0(5) . . ?
C35 N12 C16 125.6(5) . . ?
C35 N12 Fe2 122.5(4) . . ?
C16 N12 Fe2 111.8(3) . . ?
N22 C55 C45 121.3(5) . . ?
N22 C55 C65 126.1(5) . . ?
C45 C55 C65 112.5(5) . . ?
C66 C106 C126 111.0(6) . . ?
C66 C106 C116 113.2(5) . . ?
C126 C106 C116 108.9(5) . . ?
C66 C106 H106 107.9 . . ?
C126 C106 H106 107.9 . . ?
C116 C106 H106 107.9 . . ?
C61 C111 H11A 109.5 . . ?
C61 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C61 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C32 C22 C12 117.6(6) . . ?
C32 C22 C72 118.3(6) . . ?
C12 C22 C72 124.1(6) . . ?
C55 N22 C17 124.9(5) . . ?
C55 N22 Fe2 122.4(4) . . ?
C17 N22 Fe2 112.1(4) . . ?
C36 C26 C16 118.2(6) . . ?
C36 C26 C76 118.7(6) . . ?
C16 C26 C76 123.1(5) . . ?
C71 C61 C101 107.4(5) . . ?
C71 C61 C111 105.8(5) . . ?
C101 C61 C111 109.6(5) . . ?
C71 C61 C51 117.7(5) . . ?
C101 C61 C51 106.8(5) . . ?
C111 C61 C51 109.5(5) . . ?
C14 N14 Fe1 177.4(6) . . ?
C52 C62 C12 118.1(6) . . ?
C52 C62 C102 119.0(6) . . ?
C12 C62 C102 122.9(5) . . ?
C46 C56 C66 120.9(7) . . ?
C46 C56 H56 119.5 . . ?
C66 C56 H56 119.5 . . ?
C25 C85 H85A 109.5 . . ?
C25 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C25 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N21 C51 C41 120.7(5) . . ?
N21 C51 C61 125.9(5) . . ?
C41 C51 C61 113.4(5) . . ?
N12 C35 C45 120.9(5) . . ?
N12 C35 C25 126.9(5) . . ?
C45 C35 C25 112.2(5) . . ?
C53 C63 C13 117.9(6) . . ?
C53 C63 C103 119.8(6) . . ?
C13 C63 C103 122.3(5) . . ?
C106 C116 H11D 109.5 . . ?
C106 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C106 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C52 C42 C32 120.4(7) . . ?
C52 C42 H42 119.8 . . ?
C32 C42 H42 119.8 . . ?
C61 C71 H71A 109.5 . . ?
C61 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C61 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C42 C52 C62 121.5(7) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C22 C72 C92 110.6(6) . . ?
C22 C72 C82 112.3(5) . . ?
C92 C72 C82 111.0(6) . . ?
C22 C72 H72 107.6 . . ?
C92 C72 H72 107.6 . . ?
C82 C72 H72 107.6 . . ?
C65 C75 H75A 109.5 . . ?
C65 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C65 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N14 C14 C24 179.6(9) . . ?
C42 C32 C22 120.9(6) . . ?
C42 C32 H32 119.6 . . ?
C22 C32 H32 119.6 . . ?
C18 N18 Fe2 169.7(6) . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C63 C53 C43 122.6(6) . . ?
C63 C53 H53 118.7 . . ?
C43 C53 H53 118.7 . . ?
C57 C67 C17 117.9(6) . . ?
C57 C67 C107 119.2(6) . . ?
C17 C67 C107 122.9(5) . . ?
C107 C117 H11G 109.5 . . ?
C107 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C107 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C23 C73 C83 113.4(5) . . ?
C23 C73 C93 110.2(5) . . ?
C83 C73 C93 108.6(5) . . ?
C23 C73 H73 108.2 . . ?
C83 C73 H73 108.2 . . ?
C93 C73 H73 108.2 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C63 C103 C123 110.8(6) . . ?
C63 C103 C113 112.5(6) . . ?
C123 C103 C113 107.8(5) . . ?
C63 C103 H103 108.6 . . ?
C123 C103 H103 108.6 . . ?
C113 C103 H103 108.6 . . ?
C27 C17 C67 120.6(5) . . ?
C27 C17 N22 119.3(5) . . ?
C67 C17 N22 119.6(5) . . ?
C27 C77 C97 111.8(5) . . ?
C27 C77 C87 113.2(5) . . ?
C97 C77 C87 109.1(6) . . ?
C27 C77 H77 107.5 . . ?
C97 C77 H77 107.5 . . ?
C87 C77 H77 107.5 . . ?
C47 C37 C27 121.5(6) . . ?
C47 C37 H37 119.2 . . ?
C27 C37 H37 119.2 . . ?
C26 C76 C96 110.8(6) . . ?
C26 C76 C86 112.2(6) . . ?
C96 C76 C86 108.5(6) . . ?
C26 C76 H76 108.4 . . ?
C96 C76 H76 108.4 . . ?
C86 C76 H76 108.4 . . ?
C81 C21 C91 110.3(5) . . ?
C81 C21 C11 105.3(5) . . ?
C91 C21 C11 106.2(5) . . ?
C81 C21 C31 106.0(5) . . ?
C91 C21 C31 111.3(5) . . ?
C11 C21 C31 117.6(5) . . ?
C31 C41 C51 134.7(5) . . ?
C31 C41 H41 112.6 . . ?
C51 C41 H41 112.6 . . ?
C25 C15 H15A 109.5 . . ?
C25 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C25 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C33 C23 121.0(7) . . ?
C43 C33 H33 119.5 . . ?
C23 C33 H33 119.5 . . ?
C37 C27 C17 118.4(6) . . ?
C37 C27 C77 117.9(6) . . ?
C17 C27 C77 123.6(5) . . ?
N18 C18 C28 179.7(8) . . ?
C55 C45 C35 133.8(5) . . ?
C55 C45 H45 113.1 . . ?
C35 C45 H45 113.1 . . ?
C61 C101 H10D 109.5 . . ?
C61 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C61 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C107 C127 111.0(5) . . ?
C67 C107 C117 113.1(6) . . ?
C127 C107 C117 110.1(5) . . ?
C67 C107 H107 107.5 . . ?
C127 C107 H107 107.5 . . ?
C117 C107 H107 107.5 . . ?
C21 C11 H11J 109.5 . . ?
C21 C11 H11K 109.5 . . ?
H11J C11 H11K 109.5 . . ?
C21 C11 H11L 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
C47 C57 C67 122.1(6) . . ?
C47 C57 H57 118.9 . . ?
C67 C57 H57 118.9 . . ?
C33 C43 C53 119.3(6) . . ?
C33 C43 H43 120.4 . . ?
C53 C43 H43 120.4 . . ?
C21 C81 H81A 109.5 . . ?
C21 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C21 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C103 C123 H12A 109.5 . . ?
C103 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C103 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C46 C36 120.3(7) . . ?
C56 C46 H46 119.8 . . ?
C36 C46 H46 119.8 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C102 C112 H11M 109.5 . . ?
C102 C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C102 C112 H11O 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
C25 C95 H95A 109.5 . . ?
C25 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C25 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C57 C47 C37 119.2(6) . . ?
C57 C47 H47 120.4 . . ?
C37 C47 H47 120.4 . . ?
C65 C115 H11P 109.5 . . ?
C65 C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
C65 C115 H11R 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C26 C36 C46 121.4(7) . . ?
C26 C36 H36 119.3 . . ?
C46 C36 H36 119.3 . . ?
C107 C127 H12D 109.5 . . ?
C107 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C107 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C106 C126 H12G 109.5 . . ?
C106 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C106 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C102 C122 H12J 109.5 . . ?
C102 C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C102 C122 H12L 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C77 C87 H87A 109.5 . . ?
C77 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C77 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C103 C113 H11S 109.5 . . ?
C103 C113 H11T 109.5 . . ?
H11S C113 H11T 109.5 . . ?
C103 C113 H11U 109.5 . . ?
H11S C113 H11U 109.5 . . ?
H11T C113 H11U 109.5 . . ?
C76 C86 H86A 109.5 . . ?
C76 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C76 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C9S C8S C7S 111.6(9) . . ?
C9S C8S H8S1 109.3 . . ?
C7S C8S H8S1 109.3 . . ?
C9S C8S H8S2 109.3 . . ?
C7S C8S H8S2 109.3 . . ?
H8S1 C8S H8S2 108.0 . . ?
C4S C3S C2S 113.7(8) . . ?
C4S C3S H3S1 108.8 . . ?
C2S C3S H3S1 108.8 . . ?
C4S C3S H3S2 108.8 . . ?
C2S C3S H3S2 108.8 . . ?
H3S1 C3S H3S2 107.7 . . ?
C3S C4S C5S 111.8(8) . . ?
C3S C4S H4S1 109.3 . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
C5S C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 107.9 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C9S C10S H10G 109.5 . . ?
C9S C10S H10H 109.5 . . ?
H10G C10S H10H 109.5 . . ?
C9S C10S H10I 109.5 . . ?
H10G C10S H10I 109.5 . . ?
H10H C10S H10I 109.5 . . ?
C1S C2S C3S 107.8(10) . . ?
C1S C2S H2S1 110.2 . . ?
C3S C2S H2S1 110.2 . . ?
C1S C2S H2S2 110.2 . . ?
C3S C2S H2S2 110.2 . . ?
H2S1 C2S H2S2 108.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C8S C9S C10S 116.8(10) . . ?
C8S C9S H9S1 108.1 . . ?
C10S C9S H9S1 108.1 . . ?
C8S C9S H9S2 108.1 . . ?
C10S C9S H9S2 108.1 . . ?
H9S1 C9S H9S2 107.3 . . ?
C8S C7S C6S 116.4(11) . . ?
C8S C7S H7S1 108.2 . . ?
C6S C7S H7S1 108.2 . . ?
C8S C7S H7S2 108.2 . . ?
C6S C7S H7S2 108.2 . . ?
H7S1 C7S H7S2 107.3 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
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 N11 1.996(5) . ?
Fe1 N21 2.001(4) . ?
Fe1 N14 2.089(6) . ?
Fe1 Cl1 2.2225(18) . ?
Fe2 N12 2.000(4) . ?
Fe2 N22 2.002(5) . ?
Fe2 N18 2.082(6) . ?
Fe2 Cl2 2.2472(17) . ?
C12 C62 1.399(8) . ?
C12 C22 1.407(8) . ?
C12 N11 1.450(7) . ?
N21 C51 1.326(7) . ?
N21 C13 1.442(7) . ?
C65 C75 1.525(8) . ?
C65 C115 1.539(8) . ?
C65 C105 1.553(9) . ?
C65 C55 1.556(8) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C25 C85 1.535(9) . ?
C25 C15 1.536(8) . ?
C25 C95 1.546(9) . ?
C25 C35 1.563(8) . ?
N11 C31 1.350(7) . ?
C16 C26 1.402(8) . ?
C16 C66 1.422(8) . ?
C16 N12 1.436(7) . ?
C23 C33 1.396(8) . ?
C23 C13 1.404(8) . ?
C23 C73 1.517(8) . ?
C102 C62 1.514(8) . ?
C102 C112 1.527(9) . ?
C102 C122 1.532(9) . ?
C102 H102 1.0000 . ?
C31 C41 1.397(8) . ?
C31 C21 1.566(8) . ?
C66 C56 1.391(9) . ?
C66 C106 1.508(8) . ?
C13 C63 1.414(8) . ?
N12 C35 1.348(7) . ?
C55 N22 1.334(7) . ?
C55 C45 1.408(8) . ?
C106 C126 1.526(9) . ?
C106 C116 1.535(8) . ?
C106 H106 1.0000 . ?
C111 C61 1.555(8) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C22 C32 1.401(8) . ?
C22 C72 1.509(9) . ?
N22 C17 1.444(7) . ?
C26 C36 1.378(8) . ?
C26 C76 1.507(9) . ?
C61 C71 1.518(8) . ?
C61 C101 1.548(8) . ?
C61 C51 1.570(8) . ?
N14 C14 1.127(8) . ?
C62 C52 1.394(8) . ?
C56 C46 1.373(9) . ?
C56 H56 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C51 C41 1.419(8) . ?
C35 C45 1.410(8) . ?
C63 C53 1.375(8) . ?
C63 C103 1.507(9) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C42 C52 1.360(9) . ?
C42 C32 1.383(9) . ?
C42 H42 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C52 H52 0.9500 . ?
C72 C92 1.522(9) . ?
C72 C82 1.534(9) . ?
C72 H72 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C14 C24 1.468(10) . ?
C32 H32 0.9500 . ?
N18 C18 1.130(8) . ?
C93 C73 1.541(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C91 C21 1.540(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C53 C43 1.381(9) . ?
C53 H53 0.9500 . ?
C67 C57 1.380(8) . ?
C67 C17 1.409(8) . ?
C67 C107 1.519(8) . ?
C117 C107 1.544(8) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C73 C83 1.533(8) . ?
C73 H73 1.0000 . ?
C97 C77 1.529(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C103 C123 1.532(8) . ?
C103 C113 1.546(9) . ?
C103 H103 1.0000 . ?
C17 C27 1.395(8) . ?
C77 C27 1.521(8) . ?
C77 C87 1.532(9) . ?
C77 H77 1.0000 . ?
C37 C47 1.374(9) . ?
C37 C27 1.386(8) . ?
C37 H37 0.9500 . ?
C76 C96 1.526(8) . ?
C76 C86 1.542(9) . ?
C76 H76 1.0000 . ?
C21 C81 1.537(8) . ?
C21 C11 1.542(8) . ?
C41 H41 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 C43 1.368(9) . ?
C33 H33 0.9500 . ?
C18 C28 1.447(10) . ?
C45 H45 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C107 C127 1.539(9) . ?
C107 H107 1.0000 . ?
C11 H11J 0.9800 . ?
C11 H11K 0.9800 . ?
C11 H11L 0.9800 . ?
C57 C47 1.371(9) . ?
C57 H57 0.9500 . ?
C43 H43 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C46 C36 1.386(10) . ?
C46 H46 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C36 H36 0.9500 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C113 H11S 0.9800 . ?
C113 H11T 0.9800 . ?
C113 H11U 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C8S C9S 1.300(11) . ?
C8S C7S 1.346(12) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C3S C4S 1.342(10) . ?
C3S C2S 1.440(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.507(11) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C10S C9S 1.390(12) . ?
C10S H10G 0.9800 . ?
C10S H10H 0.9800 . ?
C10S H10I 0.9800 . ?
C2S C1S 1.397(14) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C7S C6S 1.384(14) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
