#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:35:51 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515558.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_4515558
loop_
_publ_author_name
'Ferreira, Ricardo B.'
'Cook, Brian J.'
'Knight, Brian J.'
'Catalano, Vincent J.'
'García-Serres, Ricardo'
'Murray, Leslie J.'
_publ_section_title
;
 Catalytic Silylation of Dinitrogen by a Family of Triiron Complexes.
;
_journal_issue                   8
_journal_name_full               'ACS catalysis'
_journal_page_first              7208
_journal_page_last               7212
_journal_paper_doi               10.1021/acscatal.8b02021
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C57 H75 Cl3 Fe3 N6'
_chemical_formula_weight         1118.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                76.0639(7)
_cell_angle_beta                 84.1498(7)
_cell_angle_gamma                84.0536(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6922(5)
_cell_length_b                   13.0313(5)
_cell_length_c                   16.6470(6)
_cell_measurement_reflns_used    7084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.19
_cell_volume                     2649.46(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.264
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       shard
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         15433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10032
_reflns_number_total             15433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b02021_si_001.cif
_cod_data_source_block           bk102a_0m
_cod_database_code               4515558
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.48474(3) 0.59502(3) 0.80390(2) 0.01517(9) Uani 1 1 d . .
Fe2 Fe 0.73400(3) 0.69692(3) 0.77787(2) 0.01289(9) Uani 1 1 d . .
Fe3 Fe 0.76374(3) 0.62148(3) 0.58982(2) 0.01715(9) Uani 1 1 d . .
Cl1 Cl 0.57048(5) 0.66924(5) 0.88891(3) 0.01445(13) Uani 1 1 d . .
Cl2 Cl 0.87833(5) 0.69968(5) 0.64972(4) 0.01690(13) Uani 1 1 d . .
Cl3 Cl 0.63254(5) 0.61493(5) 0.70312(3) 0.01344(12) Uani 1 1 d . .
N1 N 0.34713(16) 0.65841(16) 0.75850(12) 0.0129(4) Uani 1 1 d . .
N2 N 0.44577(16) 0.44604(16) 0.83996(12) 0.0131(4) Uani 1 1 d . .
N3 N 0.73964(16) 0.85100(16) 0.77130(12) 0.0122(4) Uani 1 1 d . .
N4 N 0.83813(16) 0.63637(16) 0.86230(12) 0.0113(4) Uani 1 1 d . .
N5 N 0.69793(17) 0.68565(17) 0.48346(12) 0.0165(5) Uani 1 1 d . .
N6 N 0.80386(16) 0.47781(17) 0.57037(12) 0.0140(4) Uani 1 1 d . .
C1 C 0.25925(19) 0.6083(2) 0.78442(14) 0.0130(5) Uani 1 1 d . .
C2 C 0.2591(2) 0.5019(2) 0.82980(15) 0.0152(5) Uani 1 1 d . .
H2 H 0.190439 0.477814 0.847044 0.018 Uiso 1 1 calc R U
C3 C 0.34372(19) 0.4258(2) 0.85372(15) 0.0134(5) Uani 1 1 d . .
C4 C 0.1517(2) 0.6669(2) 0.76687(16) 0.0179(5) Uani 1 1 d . .
H4A H 0.144369 0.731057 0.788553 0.027 Uiso 1 1 calc R U
H4B H 0.095607 0.620949 0.793895 0.027 Uiso 1 1 calc R U
H4C H 0.145374 0.686645 0.706811 0.027 Uiso 1 1 calc R U
C5 C 0.3143(2) 0.3157(2) 0.89826(16) 0.0186(6) Uani 1 1 d . .
H5A H 0.346679 0.264374 0.866696 0.028 Uiso 1 1 calc R U
H5B H 0.236861 0.314125 0.903142 0.028 Uiso 1 1 calc R U
H5C H 0.340342 0.297270 0.953795 0.028 Uiso 1 1 calc R U
C6 C 0.80337(19) 0.8824(2) 0.81776(15) 0.0135(5) Uani 1 1 d . .
C7 C 0.8673(2) 0.8126(2) 0.87570(15) 0.0144(5) Uani 1 1 d . .
H7 H 0.906401 0.847124 0.905674 0.017 Uiso 1 1 calc R U
C8 C 0.88337(19) 0.7016(2) 0.89687(14) 0.0128(5) Uani 1 1 d . .
C9 C 0.8095(2) 0.9999(2) 0.81085(16) 0.0178(5) Uani 1 1 d . .
H9A H 0.835675 1.033829 0.754200 0.027 Uiso 1 1 calc R U
H9B H 0.858246 1.009336 0.850093 0.027 Uiso 1 1 calc R U
H9C H 0.738719 1.032508 0.823797 0.027 Uiso 1 1 calc R U
C10 C 0.9585(2) 0.6540(2) 0.96401(15) 0.0179(6) Uani 1 1 d . .
H10A H 0.920832 0.606535 1.010214 0.027 Uiso 1 1 calc R U
H10B H 0.984252 0.711008 0.984022 0.027 Uiso 1 1 calc R U
H10C H 1.018931 0.613869 0.941152 0.027 Uiso 1 1 calc R U
C11 C 0.72735(19) 0.6429(2) 0.41846(14) 0.0148(5) Uani 1 1 d . .
C12 C 0.7928(2) 0.5484(2) 0.42252(14) 0.0164(5) Uani 1 1 d . .
H12 H 0.820507 0.535896 0.370207 0.020 Uiso 1 1 calc R U
C13 C 0.8240(2) 0.4691(2) 0.49160(15) 0.0160(5) Uani 1 1 d . .
C14 C 0.6885(2) 0.6961(2) 0.33425(15) 0.0203(6) Uani 1 1 d . .
H14A H 0.610849 0.697947 0.337472 0.030 Uiso 1 1 calc R U
H14B H 0.719282 0.656016 0.293454 0.030 Uiso 1 1 calc R U
H14C H 0.710317 0.768651 0.317272 0.030 Uiso 1 1 calc R U
C15 C 0.8809(2) 0.3681(2) 0.47387(16) 0.0242(6) Uani 1 1 d . .
H15A H 0.948548 0.353615 0.499747 0.036 Uiso 1 1 calc R U
H15B H 0.894572 0.376401 0.413727 0.036 Uiso 1 1 calc R U
H15C H 0.836601 0.308958 0.496627 0.036 Uiso 1 1 calc R U
C16 C 0.3352(2) 0.7698(2) 0.70889(17) 0.0186(6) Uani 1 1 d . .
H16A H 0.307360 0.817255 0.745847 0.022 Uiso 1 1 calc R U
H16B H 0.283621 0.775588 0.666942 0.022 Uiso 1 1 calc R U
C17 C 0.44168(19) 0.80418(19) 0.66559(15) 0.0130(5) Uani 1 1 d . .
C18 C 0.4788(2) 0.7787(2) 0.58982(15) 0.0148(5) Uani 1 1 d . .
C19 C 0.5776(2) 0.8103(2) 0.55156(14) 0.0155(5) Uani 1 1 d . .
C20 C 0.64039(19) 0.8654(2) 0.58894(15) 0.0141(5) Uani 1 1 d . .
C21 C 0.60513(19) 0.88574(19) 0.66709(15) 0.0127(5) Uani 1 1 d . .
C22 C 0.5047(2) 0.85876(19) 0.70391(14) 0.0124(5) Uani 1 1 d . .
C23 C 0.4481(2) 0.5963(2) 0.56619(18) 0.0247(6) Uani 1 1 d . .
H23A H 0.522346 0.586536 0.544644 0.037 Uiso 1 1 calc R U
H23B H 0.403052 0.561932 0.537848 0.037 Uiso 1 1 calc R U
H23C H 0.441377 0.564477 0.625953 0.037 Uiso 1 1 calc R U
C24 C 0.4132(2) 0.7149(2) 0.55076(18) 0.0236(6) Uani 1 1 d . .
H24A H 0.416582 0.745110 0.490087 0.028 Uiso 1 1 calc R U
H24B H 0.338062 0.723492 0.572566 0.028 Uiso 1 1 calc R U
C25 C 0.6210(2) 0.7816(2) 0.47024(15) 0.0222(6) Uani 1 1 d . .
H25A H 0.561190 0.768626 0.441199 0.027 Uiso 1 1 calc R U
H25B H 0.656719 0.842224 0.434166 0.027 Uiso 1 1 calc R U
C26 C 0.7419(2) 0.9082(2) 0.54299(17) 0.0222(6) Uani 1 1 d . .
H26A H 0.772210 0.862318 0.505386 0.027 Uiso 1 1 calc R U
H26B H 0.794467 0.906396 0.583442 0.027 Uiso 1 1 calc R U
C27 C 0.7213(2) 1.0221(2) 0.49235(19) 0.0331(8) Uani 1 1 d . .
H27A H 0.665536 1.024808 0.455074 0.050 Uiso 1 1 calc R U
H27B H 0.786707 1.045390 0.459540 0.050 Uiso 1 1 calc R U
H27C H 0.698380 1.068864 0.530031 0.050 Uiso 1 1 calc R U
C28 C 0.6776(2) 0.9348(2) 0.71283(16) 0.0173(5) Uani 1 1 d . .
H28A H 0.727095 0.978305 0.671992 0.021 Uiso 1 1 calc R U
H28B H 0.634057 0.981910 0.744172 0.021 Uiso 1 1 calc R U
C29 C 0.4619(2) 0.8939(2) 0.78270(15) 0.0183(6) Uani 1 1 d . .
H29A H 0.521833 0.897234 0.815393 0.022 Uiso 1 1 calc R U
H29B H 0.415041 0.840956 0.816935 0.022 Uiso 1 1 calc R U
C30 C 0.3991(2) 1.0030(2) 0.76266(17) 0.0243(6) Uani 1 1 d . .
H30A H 0.445355 1.055492 0.728715 0.036 Uiso 1 1 calc R U
H30B H 0.373799 1.023996 0.814449 0.036 Uiso 1 1 calc R U
H30C H 0.338260 0.999182 0.732019 0.036 Uiso 1 1 calc R U
C31 C 0.52706(19) 0.3561(2) 0.86431(15) 0.0153(5) Uani 1 1 d . .
H31A H 0.510794 0.295713 0.842492 0.018 Uiso 1 1 calc R U
H31B H 0.523485 0.332920 0.925628 0.018 Uiso 1 1 calc R U
C32 C 0.63950(19) 0.38543(19) 0.83176(14) 0.0119(5) Uani 1 1 d . .
C33 C 0.70161(19) 0.42672(19) 0.87943(14) 0.0121(5) Uani 1 1 d . .
C34 C 0.80206(19) 0.46043(19) 0.84602(14) 0.0110(5) Uani 1 1 d . .
C35 C 0.84520(19) 0.44016(19) 0.76922(14) 0.0121(5) Uani 1 1 d . .
C36 C 0.78277(19) 0.39748(19) 0.72234(14) 0.0115(5) Uani 1 1 d . .
C37 C 0.6789(2) 0.37396(19) 0.75198(14) 0.0120(5) Uani 1 1 d . .
C38 C 0.6661(2) 0.4264(2) 0.96952(14) 0.0148(5) Uani 1 1 d . .
H38A H 0.587515 0.432124 0.977410 0.018 Uiso 1 1 calc R U
H38B H 0.692098 0.487823 0.984487 0.018 Uiso 1 1 calc R U
C39 C 0.7111(2) 0.3224(2) 1.02554(15) 0.0182(6) Uani 1 1 d . .
H39A H 0.686733 0.261882 1.009399 0.027 Uiso 1 1 calc R U
H39B H 0.686379 0.320534 1.083562 0.027 Uiso 1 1 calc R U
H39C H 0.788959 0.318714 1.019329 0.027 Uiso 1 1 calc R U
C40 C 0.8634(2) 0.52054(19) 0.89136(15) 0.0144(5) Uani 1 1 d . .
H40A H 0.844447 0.498578 0.951864 0.017 Uiso 1 1 calc R U
H40B H 0.940624 0.503116 0.881087 0.017 Uiso 1 1 calc R U
C41 C 0.96182(19) 0.4546(2) 0.74160(15) 0.0153(5) Uani 1 1 d . .
H41A H 0.983405 0.516537 0.758751 0.018 Uiso 1 1 calc R U
H41B H 0.972682 0.468037 0.680339 0.018 Uiso 1 1 calc R U
C42 C 1.0300(2) 0.3543(2) 0.78104(16) 0.0200(6) Uani 1 1 d . .
H42A H 1.020049 0.342155 0.841659 0.030 Uiso 1 1 calc R U
H42B H 1.104998 0.363474 0.762795 0.030 Uiso 1 1 calc R U
H42C H 1.008380 0.293278 0.763858 0.030 Uiso 1 1 calc R U
C43 C 0.8267(2) 0.3813(2) 0.63708(14) 0.0148(5) Uani 1 1 d . .
H43A H 0.904437 0.363730 0.637039 0.018 Uiso 1 1 calc R U
H43B H 0.794468 0.320731 0.625674 0.018 Uiso 1 1 calc R U
C44 C 0.6075(2) 0.3397(2) 0.69718(15) 0.0153(5) Uani 1 1 d . .
H44A H 0.626930 0.374106 0.638449 0.018 Uiso 1 1 calc R U
H44B H 0.532963 0.364546 0.710938 0.018 Uiso 1 1 calc R U
C45 C 0.6153(2) 0.2196(2) 0.70710(17) 0.0213(6) Uani 1 1 d . .
H45A H 0.688592 0.194687 0.692210 0.032 Uiso 1 1 calc R U
H45B H 0.567659 0.201936 0.670561 0.032 Uiso 1 1 calc R U
H45C H 0.594794 0.185090 0.764888 0.032 Uiso 1 1 calc R U
C1S C 0.1030(2) 0.0831(2) 0.71014(18) 0.0283(7) Uani 1 1 d . .
H1S H 0.141029 0.110894 0.745252 0.034 Uiso 1 1 calc R U
C2S C 0.0715(2) 0.1473(2) 0.63614(19) 0.0285(7) Uani 1 1 d . .
H2S H 0.088145 0.219212 0.620432 0.034 Uiso 1 1 calc R U
C3S C 0.0160(2) 0.1071(2) 0.58493(18) 0.0261(6) Uani 1 1 d . .
H3S H -0.005528 0.151136 0.534008 0.031 Uiso 1 1 calc R U
C4S C -0.0082(2) 0.0020(2) 0.60845(18) 0.0259(6) Uani 1 1 d . .
H4S H -0.046529 -0.025929 0.573596 0.031 Uiso 1 1 calc R U
C5S C 0.0234(2) -0.0620(2) 0.68237(18) 0.0257(6) Uani 1 1 d . .
H5S H 0.006742 -0.133928 0.698251 0.031 Uiso 1 1 calc R U
C6S C 0.0790(2) -0.0217(2) 0.73306(18) 0.0275(7) Uani 1 1 d . .
H6S H 0.100857 -0.065924 0.783797 0.033 Uiso 1 1 calc R U
C7S C 0.8987(3) 0.0184(3) 1.0339(2) 0.0469(10) Uani 1 1 d . .
H7S H 0.828579 0.030777 1.057654 0.056 Uiso 1 1 calc R U
C8S C 0.9434(3) 0.0966(3) 0.9721(2) 0.0436(9) Uani 1 1 d . .
H8S H 0.904373 0.162869 0.953073 0.052 Uiso 1 1 calc R U
C9S C 1.0440(3) 0.0775(3) 0.9389(2) 0.0443(9) Uani 1 1 d . .
H9S H 1.075052 0.130912 0.896493 0.053 Uiso 1 1 calc R U
C10S C 0.4903(2) 0.9007(2) -0.01283(16) 0.0245(6) Uani 1 1 d . .
H10S H 0.483771 0.832481 -0.021836 0.029 Uiso 1 1 calc R U
C12S C 0.4130(2) 1.0552(2) 0.03108(17) 0.0267(7) Uani 1 1 d . .
H12S H 0.353094 1.093341 0.052356 0.032 Uiso 1 1 calc R U
C11S C 0.4035(2) 0.9558(2) 0.01838(17) 0.0271(7) Uani 1 1 d . .
H11S H 0.337139 0.925376 0.031143 0.032 Uiso 1 1 calc R U
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
N2 Fe1 N1 96.97(8) . .
N2 Fe1 Cl1 121.02(6) . .
N1 Fe1 Cl1 122.71(6) . .
N2 Fe1 Cl3 112.50(6) . .
N1 Fe1 Cl3 113.73(6) . .
Cl1 Fe1 Cl3 90.86(2) . .
N3 Fe2 N4 99.83(8) . .
N3 Fe2 Cl3 128.65(6) . .
N4 Fe2 Cl3 131.51(6) . .
N3 Fe2 Cl1 96.24(6) . .
N4 Fe2 Cl1 92.86(6) . .
Cl3 Fe2 Cl1 83.64(2) . .
N3 Fe2 Cl2 92.71(6) . .
N4 Fe2 Cl2 93.87(6) . .
Cl3 Fe2 Cl2 84.21(2) . .
Cl1 Fe2 Cl2 167.73(2) . .
N6 Fe3 N5 97.89(8) . .
N6 Fe3 Cl2 119.63(6) . .
N5 Fe3 Cl2 125.82(7) . .
N6 Fe3 Cl3 110.78(6) . .
N5 Fe3 Cl3 109.74(6) . .
Cl2 Fe3 Cl3 92.78(2) . .
Fe1 Cl1 Fe2 90.25(2) . .
Fe3 Cl2 Fe2 88.80(2) . .
Fe2 Cl3 Fe3 94.20(2) . .
Fe2 Cl3 Fe1 95.22(2) . .
Fe3 Cl3 Fe1 170.58(3) . .
C1 N1 C16 117.8(2) . .
C1 N1 Fe1 119.78(17) . .
C16 N1 Fe1 121.32(16) . .
C3 N2 C31 117.8(2) . .
C3 N2 Fe1 120.06(17) . .
C31 N2 Fe1 121.53(15) . .
C6 N3 C28 117.6(2) . .
C6 N3 Fe2 120.03(17) . .
C28 N3 Fe2 122.29(15) . .
C8 N4 C40 118.50(19) . .
C8 N4 Fe2 119.31(16) . .
C40 N4 Fe2 122.12(14) . .
C11 N5 C25 117.3(2) . .
C11 N5 Fe3 118.31(17) . .
C25 N5 Fe3 124.30(16) . .
C13 N6 C43 117.4(2) . .
C13 N6 Fe3 117.74(17) . .
C43 N6 Fe3 124.36(15) . .
N1 C1 C2 123.8(2) . .
N1 C1 C4 119.7(2) . .
C2 C1 C4 116.4(2) . .
C3 C2 C1 130.6(2) . .
N2 C3 C2 123.8(2) . .
N2 C3 C5 119.8(2) . .
C2 C3 C5 116.5(2) . .
N3 C6 C7 124.2(2) . .
N3 C6 C9 119.8(2) . .
C7 C6 C9 116.0(2) . .
C8 C7 C6 131.6(2) . .
N4 C8 C7 124.9(2) . .
N4 C8 C10 118.7(2) . .
C7 C8 C10 116.3(2) . .
N5 C11 C12 124.0(2) . .
N5 C11 C14 120.0(2) . .
C12 C11 C14 115.9(2) . .
C11 C12 C13 130.4(2) . .
N6 C13 C12 123.8(2) . .
N6 C13 C15 119.5(2) . .
C12 C13 C15 116.7(2) . .
N1 C16 C17 110.5(2) . .
C18 C17 C22 120.2(2) . .
C18 C17 C16 120.5(2) . .
C22 C17 C16 119.3(2) . .
C19 C18 C17 119.4(2) . .
C19 C18 C24 120.4(2) . .
C17 C18 C24 120.1(2) . .
C18 C19 C20 120.7(2) . .
C18 C19 C25 120.6(2) . .
C20 C19 C25 118.7(2) . .
C19 C20 C21 119.5(2) . .
C19 C20 C26 120.0(2) . .
C21 C20 C26 120.5(2) . .
C22 C21 C20 120.1(2) . .
C22 C21 C28 119.8(2) . .
C20 C21 C28 120.1(2) . .
C21 C22 C17 119.9(2) . .
C21 C22 C29 119.5(2) . .
C17 C22 C29 120.6(2) . .
C18 C24 C23 114.9(2) . .
N5 C25 C19 112.3(2) . .
C20 C26 C27 111.2(2) . .
N3 C28 C21 111.0(2) . .
C22 C29 C30 111.4(2) . .
N2 C31 C32 112.4(2) . .
C33 C32 C37 120.2(2) . .
C33 C32 C31 120.5(2) . .
C37 C32 C31 119.3(2) . .
C32 C33 C34 119.7(2) . .
C32 C33 C38 120.6(2) . .
C34 C33 C38 119.4(2) . .
C33 C34 C35 119.7(2) . .
C33 C34 C40 120.4(2) . .
C35 C34 C40 119.9(2) . .
C36 C35 C34 119.7(2) . .
C36 C35 C41 120.2(2) . .
C34 C35 C41 119.9(2) . .
C37 C36 C35 120.2(2) . .
C37 C36 C43 119.8(2) . .
C35 C36 C43 119.9(2) . .
C36 C37 C32 119.9(2) . .
C36 C37 C44 120.1(2) . .
C32 C37 C44 120.0(2) . .
C33 C38 C39 109.1(2) . .
N4 C40 C34 110.31(19) . .
C35 C41 C42 109.5(2) . .
N6 C43 C36 111.53(19) . .
C37 C44 C45 112.9(2) . .
C2S C1S C6S 120.0(3) . .
C3S C2S C1S 120.2(3) . .
C2S C3S C4S 119.5(3) . .
C5S C4S C3S 120.2(3) . .
C6S C5S C4S 120.0(3) . .
C5S C6S C1S 120.0(3) . .
C9S C7S C8S 119.9(4) 2_757 .
C9S C8S C7S 119.2(4) . .
C8S C9S C7S 120.9(4) . 2_757
C11S C10S C12S 120.0(3) . 2_675
C11S C12S C10S 120.1(3) . 2_675
C10S C11S C12S 119.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.988(2) .
Fe1 N1 1.993(2) .
Fe1 Cl1 2.3052(7) .
Fe1 Cl3 2.3771(7) .
Fe2 N3 1.993(2) .
Fe2 N4 1.993(2) .
Fe2 Cl3 2.3664(7) .
Fe2 Cl1 2.6280(7) .
Fe2 Cl2 2.6623(7) .
Fe3 N6 1.983(2) .
Fe3 N5 1.994(2) .
Fe3 Cl2 2.2892(7) .
Fe3 Cl3 2.3768(7) .
N1 C1 1.332(3) .
N1 C16 1.488(3) .
N2 C3 1.335(3) .
N2 C31 1.486(3) .
N3 C6 1.330(3) .
N3 C28 1.492(3) .
N4 C8 1.337(3) .
N4 C40 1.482(3) .
N5 C11 1.336(3) .
N5 C25 1.491(3) .
N6 C13 1.340(3) .
N6 C43 1.489(3) .
C1 C2 1.409(3) .
C1 C4 1.514(3) .
C2 C3 1.405(3) .
C3 C5 1.513(3) .
C6 C7 1.414(3) .
C6 C9 1.518(3) .
C7 C8 1.402(3) .
C8 C10 1.518(3) .
C11 C12 1.405(4) .
C11 C14 1.513(3) .
C12 C13 1.408(3) .
C13 C15 1.512(4) .
C16 C17 1.522(3) .
C17 C18 1.404(3) .
C17 C22 1.412(3) .
C18 C19 1.403(4) .
C18 C24 1.523(3) .
C19 C20 1.405(3) .
C19 C25 1.525(3) .
C20 C21 1.409(3) .
C20 C26 1.516(3) .
C21 C22 1.398(3) .
C21 C28 1.527(3) .
C22 C29 1.522(3) .
C23 C24 1.530(4) .
C26 C27 1.531(4) .
C29 C30 1.536(4) .
C31 C32 1.527(3) .
C32 C33 1.401(3) .
C32 C37 1.408(3) .
C33 C34 1.408(3) .
C33 C38 1.520(3) .
C34 C35 1.412(3) .
C34 C40 1.523(3) .
C35 C36 1.404(3) .
C35 C41 1.522(3) .
C36 C37 1.397(3) .
C36 C43 1.526(3) .
C37 C44 1.517(3) .
C38 C39 1.540(4) .
C41 C42 1.535(3) .
C44 C45 1.528(3) .
C1S C2S 1.383(4) .
C1S C6S 1.384(4) .
C2S C3S 1.383(4) .
C3S C4S 1.388(4) .
C4S C5S 1.381(4) .
C5S C6S 1.377(4) .
C7S C9S 1.379(5) 2_757
C7S C8S 1.384(5) .
C8S C9S 1.361(5) .
C10S C11S 1.377(4) .
C10S C12S 1.384(4) 2_675
C12S C11S 1.381(4) .
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_4
C16 N1 C1 C2 178.1(2) . .
Fe1 N1 C1 C2 -13.5(3) . .
C16 N1 C1 C4 -3.2(3) . .
Fe1 N1 C1 C4 165.18(17) . .
N1 C1 C2 C3 -3.6(4) . .
C4 C1 C2 C3 177.7(2) . .
C31 N2 C3 C2 -176.5(2) . .
Fe1 N2 C3 C2 12.4(3) . .
C31 N2 C3 C5 4.2(3) . .
Fe1 N2 C3 C5 -166.94(17) . .
C1 C2 C3 N2 4.3(4) . .
C1 C2 C3 C5 -176.4(2) . .
C28 N3 C6 C7 -179.8(2) . .
Fe2 N3 C6 C7 -2.3(3) . .
C28 N3 C6 C9 0.9(3) . .
Fe2 N3 C6 C9 178.38(17) . .
N3 C6 C7 C8 2.3(4) . .
C9 C6 C7 C8 -178.3(3) . .
C40 N4 C8 C7 179.8(2) . .
Fe2 N4 C8 C7 -3.1(3) . .
C40 N4 C8 C10 0.1(3) . .
Fe2 N4 C8 C10 177.13(17) . .
C6 C7 C8 N4 0.9(4) . .
C6 C7 C8 C10 -179.3(3) . .
C25 N5 C11 C12 -175.1(2) . .
Fe3 N5 C11 C12 7.5(3) . .
C25 N5 C11 C14 4.0(4) . .
Fe3 N5 C11 C14 -173.42(18) . .
N5 C11 C12 C13 13.9(4) . .
C14 C11 C12 C13 -165.3(3) . .
C43 N6 C13 C12 170.7(2) . .
Fe3 N6 C13 C12 -17.0(3) . .
C43 N6 C13 C15 -7.8(3) . .
Fe3 N6 C13 C15 164.58(19) . .
C11 C12 C13 N6 -8.2(4) . .
C11 C12 C13 C15 170.3(3) . .
C1 N1 C16 C17 -164.8(2) . .
Fe1 N1 C16 C17 27.0(3) . .
N1 C16 C17 C18 83.1(3) . .
N1 C16 C17 C22 -94.6(3) . .
C22 C17 C18 C19 -1.6(4) . .
C16 C17 C18 C19 -179.3(2) . .
C22 C17 C18 C24 176.9(2) . .
C16 C17 C18 C24 -0.8(4) . .
C17 C18 C19 C20 1.1(4) . .
C24 C18 C19 C20 -177.5(2) . .
C17 C18 C19 C25 178.7(2) . .
C24 C18 C19 C25 0.1(4) . .
C18 C19 C20 C21 2.3(4) . .
C25 C19 C20 C21 -175.3(2) . .
C18 C19 C20 C26 -174.1(2) . .
C25 C19 C20 C26 8.2(4) . .
C19 C20 C21 C22 -5.1(4) . .
C26 C20 C21 C22 171.3(2) . .
C19 C20 C21 C28 173.3(2) . .
C26 C20 C21 C28 -10.2(4) . .
C20 C21 C22 C17 4.6(4) . .
C28 C21 C22 C17 -173.9(2) . .
C20 C21 C22 C29 -172.1(2) . .
C28 C21 C22 C29 9.4(3) . .
C18 C17 C22 C21 -1.2(4) . .
C16 C17 C22 C21 176.5(2) . .
C18 C17 C22 C29 175.5(2) . .
C16 C17 C22 C29 -6.8(3) . .
C19 C18 C24 C23 79.7(3) . .
C17 C18 C24 C23 -98.8(3) . .
C11 N5 C25 C19 169.1(2) . .
Fe3 N5 C25 C19 -13.7(3) . .
C18 C19 C25 N5 -97.7(3) . .
C20 C19 C25 N5 79.9(3) . .
C19 C20 C26 C27 91.3(3) . .
C21 C20 C26 C27 -85.1(3) . .
C6 N3 C28 C21 -177.6(2) . .
Fe2 N3 C28 C21 5.0(3) . .
C22 C21 C28 N3 85.2(3) . .
C20 C21 C28 N3 -93.3(3) . .
C21 C22 C29 C30 89.9(3) . .
C17 C22 C29 C30 -86.8(3) . .
C3 N2 C31 C32 170.0(2) . .
Fe1 N2 C31 C32 -19.0(3) . .
N2 C31 C32 C33 90.3(3) . .
N2 C31 C32 C37 -87.6(3) . .
C37 C32 C33 C34 2.4(4) . .
C31 C32 C33 C34 -175.4(2) . .
C37 C32 C33 C38 -172.1(2) . .
C31 C32 C33 C38 10.1(4) . .
C32 C33 C34 C35 -8.0(4) . .
C38 C33 C34 C35 166.5(2) . .
C32 C33 C34 C40 170.8(2) . .
C38 C33 C34 C40 -14.7(3) . .
C33 C34 C35 C36 7.2(4) . .
C40 C34 C35 C36 -171.6(2) . .
C33 C34 C35 C41 -167.0(2) . .
C40 C34 C35 C41 14.3(3) . .
C34 C35 C36 C37 -0.8(4) . .
C41 C35 C36 C37 173.4(2) . .
C34 C35 C36 C43 176.5(2) . .
C41 C35 C36 C43 -9.3(3) . .
C35 C36 C37 C32 -4.8(4) . .
C43 C36 C37 C32 177.8(2) . .
C35 C36 C37 C44 173.1(2) . .
C43 C36 C37 C44 -4.3(3) . .
C33 C32 C37 C36 4.1(4) . .
C31 C32 C37 C36 -178.1(2) . .
C33 C32 C37 C44 -173.8(2) . .
C31 C32 C37 C44 4.0(3) . .
C32 C33 C38 C39 90.3(3) . .
C34 C33 C38 C39 -84.2(3) . .
C8 N4 C40 C34 178.6(2) . .
Fe2 N4 C40 C34 1.7(3) . .
C33 C34 C40 N4 -91.5(3) . .
C35 C34 C40 N4 87.3(3) . .
C36 C35 C41 C42 -90.5(3) . .
C34 C35 C41 C42 83.7(3) . .
C13 N6 C43 C36 -170.3(2) . .
Fe3 N6 C43 C36 17.9(3) . .
C37 C36 C43 N6 88.9(3) . .
C35 C36 C43 N6 -88.4(3) . .
C36 C37 C44 C45 90.3(3) . .
C32 C37 C44 C45 -91.8(3) . .
C6S C1S C2S C3S 0.1(4) . .
C1S C2S C3S C4S 0.1(4) . .
C2S C3S C4S C5S -0.2(4) . .
C3S C4S C5S C6S 0.0(4) . .
C4S C5S C6S C1S 0.2(4) . .
C2S C1S C6S C5S -0.3(4) . .
C9S C7S C8S C9S 0.0(5) 2_757 .
C7S C8S C9S C7S 0.0(5) . 2_757
C12S C10S C11S C12S 0.3(5) 2_675 .
C10S C12S C11S C10S -0.3(5) 2_675 .
