#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105049.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_7105049
loop_
_publ_author_name
'Wang, Cai-Feng'
'Li, Dong-Ping'
'Chen, Xin'
'Li, Xiao-Ming'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Assembling chirality into magnetic nanowires: cyano-bridged
 iron(III)-nickel(II) chains exhibiting slow magnetization relaxation
 and ferroelectricity.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6940
_journal_page_last               6942
_journal_paper_doi               10.1039/b916637h
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C60 H104 B2 Fe2 N30 Ni3, 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C60 H108 B2 Cl4 Fe2 N30 Ni3 O18'
_chemical_formula_weight         1989.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                116.613(4)
_cell_angle_beta                 103.801(3)
_cell_angle_gamma                99.856(3)
_cell_formula_units_Z            1
_cell_length_a                   14.000(2)
_cell_length_b                   14.1403(11)
_cell_length_c                   14.868(3)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.25
_cell_volume                     2421.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13128
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         11107
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                9136
_reflns_number_total             11107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916637h.txt
_cod_data_source_block           xx
_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_original_sg_symbol_H-M      P1
_cod_database_code               7105049
loop_
_symmetry_equiv_pos_as_xyz
'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
B1 B 0.9372(7) 0.8491(8) 0.7752(7) 0.035(2) Uani 1 1 d . . .
H11B H 1.0107 0.8906 0.8196 0.043 Uiso 1 1 calc R . .
B2 B 0.0963(7) 1.0372(7) 0.2737(7) 0.0339(19) Uani 1 1 d . . .
H22E H 0.0242 0.9916 0.2264 0.041 Uiso 1 1 calc R . .
C1 C 0.8313(6) 0.5684(7) 0.6754(7) 0.047(2) Uani 1 1 d . . .
H1 H 0.7761 0.5027 0.6278 0.057 Uiso 1 1 calc R . .
C2 C 0.9198(6) 0.5665(7) 0.7226(6) 0.0363(18) Uani 1 1 d . . .
H2 H 0.9357 0.5066 0.7257 0.044 Uiso 1 1 calc R . .
C3 C 0.9930(6) 0.6840(7) 0.7722(7) 0.046(2) Uani 1 1 d . . .
H3 H 1.0651 0.7098 0.8024 0.055 Uiso 1 1 calc R . .
C4 C 0.7369(5) 0.9073(6) 0.8611(6) 0.0366(18) Uani 1 1 d . . .
H4 H 0.6658 0.8853 0.8466 0.044 Uiso 1 1 calc R . .
C5 C 0.8035(5) 0.9866(6) 0.9626(5) 0.0256(14) Uani 1 1 d . . .
H5 H 0.7904 1.0255 1.0255 0.031 Uiso 1 1 calc R . .
C6 C 0.8992(5) 0.9922(6) 0.9438(6) 0.0363(19) Uani 1 1 d . . .
H6 H 0.9643 1.0354 0.9974 0.044 Uiso 1 1 calc R . .
C7 C 0.8110(6) 0.7838(7) 0.5077(6) 0.044(2) Uani 1 1 d . . .
H7 H 0.7526 0.7487 0.4451 0.053 Uiso 1 1 calc R . .
C8 C 0.9104(6) 0.8405(6) 0.5268(6) 0.0339(17) Uani 1 1 d . . .
H8 H 0.9292 0.8429 0.4718 0.041 Uiso 1 1 calc R . .
C9 C 0.9825(6) 0.8944(7) 0.6321(7) 0.0379(18) Uani 1 1 d . . .
H9 H 1.0518 0.9377 0.6604 0.045 Uiso 1 1 calc R . .
C10 C 0.2118(6) 1.1055(8) 0.5557(7) 0.049(2) Uani 1 1 d . . .
H10 H 0.2645 1.1387 0.6225 0.059 Uiso 1 1 calc R . .
C11 C 0.1080(6) 1.0478(7) 0.5303(6) 0.0386(18) Uani 1 1 d . . .
H11 H 0.0811 1.0305 0.5746 0.046 Uiso 1 1 calc R . .
C12 C 0.0524(6) 1.0212(7) 0.4252(6) 0.0377(19) Uani 1 1 d . . .
H12 H -0.0187 0.9862 0.3881 0.045 Uiso 1 1 calc R . .
C13 C 0.3321(6) 0.9864(7) 0.2160(6) 0.0385(18) Uani 1 1 d . . .
H13 H 0.4019 0.9952 0.2264 0.046 Uiso 1 1 calc R . .
C14 C 0.2412(6) 0.9093(6) 0.1298(6) 0.0350(17) Uani 1 1 d . . .
H14 H 0.2495 0.8546 0.0701 0.042 Uiso 1 1 calc R . .
C15 C 0.1391(6) 0.9050(7) 0.1228(6) 0.0358(17) Uani 1 1 d . . .
H15 H 0.0738 0.8577 0.0715 0.043 Uiso 1 1 calc R . .
C16 C 0.2279(6) 1.3506(7) 0.3818(6) 0.0343(17) Uani 1 1 d . . .
H16 H 0.2851 1.4145 0.4151 0.041 Uiso 1 1 calc R . .
C17 C 0.1154(6) 1.3288(7) 0.3258(7) 0.046(2) Uani 1 1 d . . .
H17 H 0.0862 1.3832 0.3259 0.056 Uiso 1 1 calc R . .
C18 C 0.0607(6) 1.2150(7) 0.2735(6) 0.0378(18) Uani 1 1 d . . .
H18 H -0.0080 1.1821 0.2264 0.045 Uiso 1 1 calc R . .
C19 C 0.7258(5) 0.5619(6) 0.8810(6) 0.0336(15) Uani 1 1 d . . .
H19 H 0.7506 0.5995 0.8453 0.040 Uiso 1 1 calc R . .
C20 C 0.8082(5) 0.5146(6) 0.9136(6) 0.0386(17) Uani 1 1 d . . .
H20A H 0.7911 0.4808 0.9543 0.046 Uiso 1 1 calc R . .
H20B H 0.8202 0.4608 0.8519 0.046 Uiso 1 1 calc R . .
C21 C 0.8990(5) 0.6211(7) 0.9829(7) 0.051(2) Uani 1 1 d . . .
H21A H 0.9076 0.6580 0.9425 0.062 Uiso 1 1 calc R . .
H21B H 0.9621 0.6038 1.0031 0.062 Uiso 1 1 calc R . .
C22 C 0.8807(5) 0.6992(6) 1.0850(6) 0.0341(15) Uani 1 1 d . . .
H22A H 0.8651 0.6590 1.1209 0.041 Uiso 1 1 calc R . .
H22B H 0.9438 0.7617 1.1339 0.041 Uiso 1 1 calc R . .
C23 C 0.7929(5) 0.7429(6) 1.0601(6) 0.0385(17) Uani 1 1 d . . .
H23A H 0.8135 0.7954 1.0377 0.046 Uiso 1 1 calc R . .
H23B H 0.7764 0.7816 1.1242 0.046 Uiso 1 1 calc R . .
C24 C 0.6967(5) 0.6447(6) 0.9697(5) 0.0336(15) Uani 1 1 d . . .
H24 H 0.6679 0.6050 1.0018 0.040 Uiso 1 1 calc R . .
C25 C 0.3733(6) 0.6020(7) 0.9133(6) 0.0410(18) Uani 1 1 d . . .
H25 H 0.3995 0.6803 0.9338 0.049 Uiso 1 1 calc R . .
C26 C 0.3236(6) 0.5815(8) 0.9882(6) 0.050(2) Uani 1 1 d . . .
H26A H 0.3140 0.5055 0.9728 0.060 Uiso 1 1 calc R . .
H26B H 0.3681 0.6321 1.0630 0.060 Uiso 1 1 calc R . .
C27 C 0.2219(6) 0.6010(8) 0.9681(7) 0.053(2) Uani 1 1 d . . .
H27A H 0.2350 0.6795 0.9914 0.064 Uiso 1 1 calc R . .
H27B H 0.1900 0.5870 1.0141 0.064 Uiso 1 1 calc R . .
C28 C 0.1424(6) 0.5333(6) 0.8532(7) 0.0384(18) Uani 1 1 d . . .
H28A H 0.1131 0.4568 0.8347 0.046 Uiso 1 1 calc R . .
H28B H 0.0864 0.5648 0.8480 0.046 Uiso 1 1 calc R . .
C29 C 0.1945(6) 0.5354(7) 0.7763(7) 0.0438(18) Uani 1 1 d . . .
H29A H 0.1995 0.6053 0.7775 0.053 Uiso 1 1 calc R . .
H29B H 0.1502 0.4756 0.7041 0.053 Uiso 1 1 calc R . .
C30 C 0.3016(5) 0.5235(7) 0.7975(6) 0.0393(18) Uani 1 1 d . . .
H30 H 0.2932 0.4473 0.7835 0.047 Uiso 1 1 calc R . .
C31 C 0.7307(6) 1.1108(8) 0.7030(6) 0.048(2) Uani 1 1 d . . .
H31 H 0.7425 1.0566 0.7248 0.058 Uiso 1 1 calc R . .
C32 C 0.8180(6) 1.2168(7) 0.7825(6) 0.0381(18) Uani 1 1 d . . .
H32A H 0.8161 1.2415 0.8542 0.046 Uiso 1 1 calc R . .
H32B H 0.8096 1.2743 0.7656 0.046 Uiso 1 1 calc R . .
C33 C 0.9248(5) 1.2006(6) 0.7812(6) 0.0387(18) Uani 1 1 d . . .
H33A H 0.9805 1.2704 0.8318 0.046 Uiso 1 1 calc R . .
H33B H 0.9356 1.1454 0.8009 0.046 Uiso 1 1 calc R . .
C34 C 0.9226(6) 1.1613(7) 0.6676(6) 0.0414(19) Uani 1 1 d . . .
H34A H 0.9899 1.1554 0.6645 0.050 Uiso 1 1 calc R . .
H34B H 0.9087 1.2157 0.6479 0.050 Uiso 1 1 calc R . .
C35 C 0.8392(5) 1.0482(7) 0.5878(6) 0.0420(19) Uani 1 1 d . . .
H35A H 0.8516 0.9936 0.6078 0.050 Uiso 1 1 calc R . .
H35B H 0.8408 1.0224 0.5159 0.050 Uiso 1 1 calc R . .
C36 C 0.7324(5) 1.0619(7) 0.5898(6) 0.0355(17) Uani 1 1 d . . .
H36 H 0.7073 1.1002 0.5528 0.043 Uiso 1 1 calc R . .
C37 C 0.2941(5) 0.8542(7) 0.4486(5) 0.042(2) Uani 1 1 d . . .
H37 H 0.2736 0.9107 0.4348 0.050 Uiso 1 1 calc R . .
C38 C 0.2070(5) 0.7856(5) 0.4600(5) 0.0283(14) Uani 1 1 d . . .
H38A H 0.2248 0.7260 0.4684 0.034 Uiso 1 1 calc R . .
H38B H 0.1881 0.8316 0.5200 0.034 Uiso 1 1 calc R . .
C39 C 0.1217(5) 0.7407(6) 0.3527(6) 0.0363(17) Uani 1 1 d . . .
H39A H 0.1168 0.8022 0.3411 0.044 Uiso 1 1 calc R . .
H39B H 0.0561 0.7097 0.3561 0.044 Uiso 1 1 calc R . .
C40 C 0.1380(5) 0.6514(5) 0.2571(5) 0.0307(15) Uani 1 1 d . . .
H40A H 0.0819 0.6280 0.1911 0.037 Uiso 1 1 calc R . .
H40B H 0.1377 0.5868 0.2648 0.037 Uiso 1 1 calc R . .
C41 C 0.2424(5) 0.6983(6) 0.2510(5) 0.0315(16) Uani 1 1 d . . .
H41A H 0.2319 0.7367 0.2112 0.038 Uiso 1 1 calc R . .
H41B H 0.2653 0.6365 0.2111 0.038 Uiso 1 1 calc R . .
C42 C 0.3287(5) 0.7794(7) 0.3618(6) 0.0333(17) Uani 1 1 d . . .
H42 H 0.3448 0.7280 0.3861 0.040 Uiso 1 1 calc R . .
C43 C 0.7251(5) 0.3241(7) 0.2218(6) 0.0410(18) Uani 1 1 d . . .
H43 H 0.6734 0.2870 0.1488 0.049 Uiso 1 1 calc R . .
C44 C 0.8183(5) 0.2775(6) 0.2127(6) 0.0354(16) Uani 1 1 d . . .
H44A H 0.8592 0.2925 0.2830 0.042 Uiso 1 1 calc R . .
H44B H 0.7916 0.1972 0.1644 0.042 Uiso 1 1 calc R . .
C45 C 0.8881(6) 0.3297(7) 0.1709(6) 0.043(2) Uani 1 1 d . . .
H45A H 0.8523 0.3014 0.0950 0.051 Uiso 1 1 calc R . .
H45B H 0.9509 0.3091 0.1784 0.051 Uiso 1 1 calc R . .
C46 C 0.9167(5) 0.4578(6) 0.2340(6) 0.0348(16) Uani 1 1 d . . .
H46A H 0.9546 0.4864 0.3095 0.042 Uiso 1 1 calc R . .
H46B H 0.9612 0.4897 0.2069 0.042 Uiso 1 1 calc R . .
C47 C 0.8186(6) 0.4927(7) 0.2227(6) 0.0432(18) Uani 1 1 d . . .
H47A H 0.7807 0.4633 0.1470 0.052 Uiso 1 1 calc R . .
H47B H 0.8386 0.5735 0.2591 0.052 Uiso 1 1 calc R . .
C48 C 0.7469(5) 0.4508(6) 0.2700(6) 0.0370(16) Uani 1 1 d . . .
H48 H 0.7826 0.4881 0.3481 0.044 Uiso 1 1 calc R . .
C49 C 0.3148(5) 0.2601(7) 0.1520(6) 0.0417(18) Uani 1 1 d . . .
H49 H 0.2980 0.2885 0.2177 0.050 Uiso 1 1 calc R . .
C50 C 0.2177(5) 0.1739(7) 0.0592(6) 0.0433(19) Uani 1 1 d . . .
H50A H 0.1908 0.1160 0.0733 0.052 Uiso 1 1 calc R . .
H50B H 0.2327 0.1395 -0.0064 0.052 Uiso 1 1 calc R . .
C51 C 0.1383(6) 0.2326(7) 0.0469(6) 0.047(2) Uani 1 1 d . . .
H51A H 0.0763 0.1774 -0.0138 0.056 Uiso 1 1 calc R . .
H51B H 0.1197 0.2590 0.1107 0.056 Uiso 1 1 calc R . .
C52 C 0.1686(5) 0.3304(7) 0.0303(6) 0.046(2) Uani 1 1 d . . .
H52A H 0.1141 0.3645 0.0293 0.055 Uiso 1 1 calc R . .
H52B H 0.1797 0.3055 -0.0375 0.055 Uiso 1 1 calc R . .
C53 C 0.2693(6) 0.4147(7) 0.1249(7) 0.0441(19) Uani 1 1 d . . .
H53A H 0.2958 0.4745 0.1131 0.053 Uiso 1 1 calc R . .
H53B H 0.2550 0.4471 0.1911 0.053 Uiso 1 1 calc R . .
C54 C 0.3491(5) 0.3584(6) 0.1355(6) 0.0349(16) Uani 1 1 d . . .
H54 H 0.3664 0.3309 0.0701 0.042 Uiso 1 1 calc R . .
C55 C 0.6199(5) 0.6474(8) 0.6762(6) 0.0398(19) Uani 1 1 d . . .
C56 C 0.6820(5) 0.5811(6) 0.4936(6) 0.0371(18) Uani 1 1 d . . .
C57 C 0.6144(6) 0.7919(6) 0.5876(5) 0.0312(16) Uani 1 1 d . . .
C58 C 0.4249(6) 1.1267(6) 0.4845(6) 0.0380(18) Uani 1 1 d . . .
C59 C 0.4320(6) 1.2454(6) 0.3779(6) 0.0374(19) Uani 1 1 d . . .
C60 C 0.3848(5) 1.3106(6) 0.5576(6) 0.0316(16) Uani 1 1 d . . .
Cl1 Cl 0.47613(17) 0.22343(18) 0.86242(17) 0.0361(4) Uani 1 1 d . . .
Cl2 Cl 0.70530(14) 0.03716(17) 0.27215(16) 0.0351(4) Uani 1 1 d . . .
Cl3 Cl 0.59187(17) 0.6931(2) 0.21319(18) 0.0479(5) Uani 1 1 d . . .
Cl4 Cl 0.46223(15) 0.91683(18) 0.93833(17) 0.0415(4) Uani 1 1 d . . .
Fe1 Fe 0.71872(11) 0.72366(13) 0.63838(11) 0.0383(3) Uani 1 1 d . . .
Fe2 Fe 0.33340(10) 1.17949(12) 0.42204(11) 0.0366(3) Uani 1 1 d . . .
N1 N 0.8193(5) 0.6809(6) 0.6998(5) 0.0388(15) Uani 1 1 d . . .
N2 N 0.9258(5) 0.7435(6) 0.7614(5) 0.0399(16) Uani 1 1 d . . .
N3 N 0.7746(5) 0.8607(6) 0.7817(5) 0.0461(19) Uani 1 1 d . . .
N4 N 0.8822(5) 0.9228(5) 0.8319(5) 0.0322(14) Uani 1 1 d . . .
N5 N 0.8202(5) 0.7923(5) 0.6027(5) 0.0352(15) Uani 1 1 d . . .
N6 N 0.9221(5) 0.8655(5) 0.6817(5) 0.0357(15) Uani 1 1 d . . .
N7 N 0.2233(5) 1.1050(5) 0.4657(5) 0.0376(15) Uani 1 1 d . . .
N8 N 0.1207(4) 1.0555(5) 0.3891(5) 0.0300(13) Uani 1 1 d . . .
N9 N 0.2798(5) 1.0477(5) 0.2834(5) 0.0315(14) Uani 1 1 d . . .
N10 N 0.1744(5) 0.9979(5) 0.2214(5) 0.0338(14) Uani 1 1 d . . .
N11 N 0.2196(4) 1.2400(5) 0.3676(5) 0.0305(14) Uani 1 1 d . . .
N12 N 0.1199(4) 1.1584(5) 0.2999(5) 0.0294(13) Uani 1 1 d . . .
N13 N 0.6314(4) 0.4683(5) 0.8009(4) 0.0293(13) Uani 1 1 d . . .
H13A H 0.6171 0.4193 0.8228 0.035 Uiso 1 1 calc R . .
H13B H 0.6393 0.4325 0.7370 0.035 Uiso 1 1 calc R . .
N14 N 0.6168(4) 0.6903(5) 0.9339(4) 0.0326(13) Uani 1 1 d . . .
H14A H 0.6438 0.7428 0.9203 0.039 Uiso 1 1 calc R . .
H14B H 0.5870 0.7190 0.9830 0.039 Uiso 1 1 calc R . .
N15 N 0.4527(4) 0.5443(5) 0.9123(5) 0.0359(13) Uani 1 1 d . . .
H15A H 0.4245 0.4745 0.8978 0.043 Uiso 1 1 calc R . .
H15B H 0.5052 0.5819 0.9765 0.043 Uiso 1 1 calc R . .
N16 N 0.3523(4) 0.5366(5) 0.7232(5) 0.0382(14) Uani 1 1 d . . .
H16A H 0.3516 0.6004 0.7238 0.046 Uiso 1 1 calc R . .
H16B H 0.3198 0.4788 0.6553 0.046 Uiso 1 1 calc R . .
N17 N 0.6231(4) 1.1103(5) 0.6954(5) 0.0342(14) Uani 1 1 d . . .
H17A H 0.6128 1.1719 0.6967 0.041 Uiso 1 1 calc R . .
H17B H 0.6090 1.1064 0.7499 0.041 Uiso 1 1 calc R . .
N18 N 0.6741(4) 0.9454(5) 0.5355(4) 0.0352(14) Uani 1 1 d . . .
H18A H 0.6981 0.9132 0.5724 0.042 Uiso 1 1 calc R . .
H18B H 0.6748 0.9081 0.4683 0.042 Uiso 1 1 calc R . .
N19 N 0.3832(4) 0.9074(5) 0.5543(4) 0.0327(13) Uani 1 1 d . . .
H19A H 0.3850 0.8589 0.5778 0.039 Uiso 1 1 calc R . .
H19B H 0.3743 0.9681 0.6040 0.039 Uiso 1 1 calc R . .
N20 N 0.4312(4) 0.8383(5) 0.3736(4) 0.0310(13) Uani 1 1 d . . .
H20C H 0.4240 0.8738 0.3364 0.037 Uiso 1 1 calc R . .
H20D H 0.4633 0.7883 0.3453 0.037 Uiso 1 1 calc R . .
N21 N 0.6739(5) 0.3037(5) 0.2873(5) 0.0429(15) Uani 1 1 d . . .
H21C H 0.7175 0.3404 0.3563 0.051 Uiso 1 1 calc R . .
H21D H 0.6532 0.2303 0.2641 0.051 Uiso 1 1 calc R . .
N22 N 0.6435(4) 0.4661(5) 0.2491(5) 0.0382(14) Uani 1 1 d . . .
H22C H 0.6169 0.4502 0.1807 0.046 Uiso 1 1 calc R . .
H22D H 0.6494 0.5375 0.2933 0.046 Uiso 1 1 calc R . .
N23 N 0.4030(4) 0.2188(5) 0.1698(5) 0.0387(15) Uani 1 1 d . . .
H23C H 0.4090 0.1754 0.1063 0.046 Uiso 1 1 calc R . .
H23D H 0.3923 0.1775 0.2003 0.046 Uiso 1 1 calc R . .
N24 N 0.4464(4) 0.4311(5) 0.2299(5) 0.0419(16) Uani 1 1 d . . .
H24A H 0.4287 0.4709 0.2866 0.050 Uiso 1 1 calc R . .
H24B H 0.4811 0.4800 0.2164 0.050 Uiso 1 1 calc R . .
N25 N 0.5729(5) 0.6140(5) 0.7130(5) 0.0349(15) Uani 1 1 d . . .
N26 N 0.6330(5) 0.5015(6) 0.4183(6) 0.0451(18) Uani 1 1 d . . .
N27 N 0.5529(4) 0.8189(5) 0.5514(4) 0.0282(13) Uani 1 1 d . . .
N28 N 0.4723(4) 1.0752(5) 0.5075(5) 0.0305(13) Uani 1 1 d . . .
N29 N 0.4894(5) 1.3002(6) 0.3628(5) 0.0363(15) Uani 1 1 d . . .
N30 N 0.4120(4) 1.3964(5) 0.6395(5) 0.0262(13) Uani 1 1 d . . .
Ni1 Ni 0.50733(10) 0.54050(11) 0.78709(10) 0.0295(2) Uani 1 1 d . . .
Ni2 Ni 0.52291(11) 0.95368(12) 0.53367(11) 0.02888(17) Uani 1 1 d . . .
Ni3 Ni 0.54535(10) 0.36066(12) 0.27519(11) 0.0387(3) Uani 1 1 d . . .
O1 O -0.0005(9) 0.6067(11) 0.5177(10) 0.039(3) Uani 0.40 1 d P . .
H1C H -0.0377 0.6106 0.4660 0.046 Uiso 0.40 1 d PR . .
H1D H 0.0504 0.6668 0.5588 0.046 Uiso 0.40 1 d PR . .
O2 O 0.2676(8) -0.0036(9) 0.7173(10) 0.040(3) Uani 0.40 1 d P . .
H2C H 0.3052 -0.0185 0.7600 0.047 Uiso 0.40 1 d PR . .
H2B H 0.2304 0.0320 0.7473 0.059 Uiso 0.40 1 d PR . .
O3 O 1.0002(9) 0.3618(12) 0.5541(13) 0.051(4) Uani 0.40 1 d P . .
H3B H 0.9398 0.3493 0.5570 0.061 Uiso 0.40 1 d PR . .
H3C H 0.9974 0.3178 0.4909 0.061 Uiso 0.40 1 d PR . .
O4 O 0.2498(8) 0.6389(11) 0.5945(8) 0.032(3) Uani 0.40 1 d P . .
H4E H 0.2029 0.5863 0.5871 0.038 Uiso 0.40 1 d PR . .
H4B H 0.2992 0.6156 0.5795 0.038 Uiso 0.40 1 d PR . .
O5 O 0.6669(10) 0.2966(12) 0.5078(12) 0.051(3) Uani 0.40 1 d P . .
H5C H 0.6810 0.2795 0.5563 0.061 Uiso 0.40 1 d PR . .
H5D H 0.6417 0.2375 0.4461 0.061 Uiso 0.40 1 d PR . .
O11 O 0.4998(4) 0.1331(4) 0.8748(4) 0.0400(12) Uani 1 1 d . . .
O12 O 0.5200(4) 0.2360(4) 0.7919(3) 0.0359(12) Uani 1 1 d . . .
O13 O 0.3665(4) 0.1823(4) 0.8100(4) 0.0440(13) Uani 1 1 d . . .
O14 O 0.4954(4) 0.3236(4) 0.9524(4) 0.0335(11) Uani 1 1 d . . .
O21 O 0.7823(3) -0.0058(4) 0.3024(4) 0.0379(12) Uani 1 1 d . . .
O22 O 0.7522(4) 0.1511(5) 0.3348(4) 0.0463(13) Uani 1 1 d . . .
O23 O 0.6778(4) -0.0106(5) 0.1579(4) 0.0466(15) Uani 1 1 d . . .
O24 O 0.6250(4) 0.0056(5) 0.2944(5) 0.0493(14) Uani 1 1 d . . .
O31 O 0.5057(4) 0.6430(5) 0.2304(4) 0.0447(14) Uani 1 1 d . . .
O32 O 0.6714(4) 0.7793(4) 0.2955(3) 0.0344(11) Uani 1 1 d . . .
O33 O 0.5497(4) 0.7246(4) 0.1449(4) 0.0421(13) Uani 1 1 d . . .
O34 O 0.6251(3) 0.6099(4) 0.1520(4) 0.0400(13) Uani 1 1 d . . .
O41 O 0.4336(4) 0.8733(4) 0.9967(4) 0.0423(13) Uani 1 1 d . . .
O42 O 0.3665(4) 0.8909(5) 0.8649(4) 0.0483(15) Uani 1 1 d . . .
O43 O 0.5101(3) 1.0279(4) 1.0049(4) 0.0317(10) Uani 1 1 d . . .
O44 O 0.5230(4) 0.8592(5) 0.8853(4) 0.0420(12) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N2 B1 N4 123.1(6) . . ?
N2 B1 N6 120.6(6) . . ?
N4 B1 N6 99.2(6) . . ?
N2 B1 H11B 103.8 . . ?
N4 B1 H11B 103.8 . . ?
N6 B1 H11B 103.8 . . ?
N10 B2 N12 103.1(5) . . ?
N10 B2 N8 114.5(6) . . ?
N12 B2 N8 100.1(5) . . ?
N10 B2 H22E 112.7 . . ?
N12 B2 H22E 112.7 . . ?
N8 B2 H22E 112.7 . . ?
C2 C1 N1 117.9(7) . . ?
C2 C1 H1 121.0 . . ?
N1 C1 H1 121.0 . . ?
C1 C2 C3 104.7(8) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 103.1(6) . . ?
N2 C3 H3 128.4 . . ?
C2 C3 H3 128.4 . . ?
N3 C4 C5 119.8(6) . . ?
N3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 99.2(6) . . ?
C4 C5 H5 130.4 . . ?
C6 C5 H5 130.4 . . ?
C5 C6 N4 111.4(5) . . ?
C5 C6 H6 124.3 . . ?
N4 C6 H6 124.3 . . ?
N5 C7 C8 101.6(6) . . ?
N5 C7 H7 129.2 . . ?
C8 C7 H7 129.2 . . ?
C7 C8 C9 117.7(7) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
N6 C9 C8 100.3(6) . . ?
N6 C9 H9 129.9 . . ?
C8 C9 H9 129.9 . . ?
N7 C10 C11 109.3(7) . . ?
N7 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
C10 C11 C12 107.0(7) . . ?
C10 C11 H11 126.5 . . ?
C12 C11 H11 126.5 . . ?
N8 C12 C11 107.0(6) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C14 C13 N9 95.1(6) . . ?
C14 C13 H13 132.5 . . ?
N9 C13 H13 132.5 . . ?
C13 C14 C15 127.4(7) . . ?
C13 C14 N10 83.4(5) . . ?
C13 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
N10 C14 H14 160.3 . . ?
N10 C15 C14 90.0(5) . . ?
N10 C15 H15 135.0 . . ?
C14 C15 H15 135.0 . . ?
N11 C16 C17 97.9(6) . . ?
N11 C16 H16 131.0 . . ?
C17 C16 H16 131.0 . . ?
C18 C17 C16 110.2(7) . . ?
C18 C17 H17 124.9 . . ?
C16 C17 H17 124.9 . . ?
N12 C18 C17 111.7(7) . . ?
N12 C18 H18 124.1 . . ?
C17 C18 H18 124.1 . . ?
N13 C19 C20 108.2(5) . . ?
N13 C19 C24 108.3(5) . . ?
C20 C19 C24 117.5(6) . . ?
N13 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C24 C19 H19 107.5 . . ?
C21 C20 C19 99.0(7) . . ?
C21 C20 H20A 112.0 . . ?
C19 C20 H20A 112.0 . . ?
C21 C20 H20B 112.0 . . ?
C19 C20 H20B 112.0 . . ?
H20A C20 H20B 109.6 . . ?
C20 C21 C22 110.0(6) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 112.3(6) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 109.5(6) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N14 C24 C19 115.5(5) . . ?
N14 C24 C23 108.8(5) . . ?
C19 C24 C23 111.5(6) . . ?
N14 C24 H24 106.9 . . ?
C19 C24 H24 106.9 . . ?
C23 C24 H24 106.9 . . ?
N15 C25 C30 97.6(5) . . ?
N15 C25 C26 102.2(6) . . ?
C30 C25 C26 109.2(6) . . ?
N15 C25 H25 115.3 . . ?
C30 C25 H25 115.3 . . ?
C26 C25 H25 115.3 . . ?
C27 C26 C25 107.5(7) . . ?
C27 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 118.2(7) . . ?
C26 C27 H27A 107.7 . . ?
C28 C27 H27A 107.7 . . ?
C26 C27 H27B 107.7 . . ?
C28 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C29 C28 C27 109.5(6) . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 116.3(7) . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
N16 C30 C29 113.0(6) . . ?
N16 C30 C25 109.8(5) . . ?
C29 C30 C25 112.8(6) . . ?
N16 C30 H30 106.9 . . ?
C29 C30 H30 106.9 . . ?
C25 C30 H30 106.9 . . ?
N17 C31 C32 118.6(7) . . ?
N17 C31 C36 107.3(6) . . ?
C32 C31 C36 112.9(7) . . ?
N17 C31 H31 105.7 . . ?
C32 C31 H31 105.7 . . ?
C36 C31 H31 105.7 . . ?
C31 C32 C33 111.3(6) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 106.8(6) . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 110.9(6) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 108.2(6) . . ?
C34 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N18 C36 C31 105.3(6) . . ?
N18 C36 C35 97.6(6) . . ?
C31 C36 C35 111.1(6) . . ?
N18 C36 H36 113.8 . . ?
C31 C36 H36 113.8 . . ?
C35 C36 H36 113.8 . . ?
C42 C37 N19 107.3(5) . . ?
C42 C37 C38 110.5(6) . . ?
N19 C37 C38 104.9(5) . . ?
C42 C37 H37 111.3 . . ?
N19 C37 H37 111.3 . . ?
C38 C37 H37 111.3 . . ?
C39 C38 C37 100.3(6) . . ?
C39 C38 H38A 111.7 . . ?
C37 C38 H38A 111.7 . . ?
C39 C38 H38B 111.7 . . ?
C37 C38 H38B 111.7 . . ?
H38A C38 H38B 109.5 . . ?
C38 C39 C40 114.0(6) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 109.7(5) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C42 114.0(5) . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N20 C42 C37 110.4(6) . . ?
N20 C42 C41 122.5(6) . . ?
C37 C42 C41 115.6(6) . . ?
N20 C42 H42 101.4 . . ?
C37 C42 H42 101.4 . . ?
C41 C42 H42 101.4 . . ?
N21 C43 C48 101.4(6) . . ?
N21 C43 C44 114.9(6) . . ?
C48 C43 C44 118.1(6) . . ?
N21 C43 H43 107.2 . . ?
C48 C43 H43 107.2 . . ?
C44 C43 H43 107.2 . . ?
C45 C44 C43 112.1(6) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 110.5(6) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 110.6(6) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 112.6(6) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
N22 C48 C47 116.5(6) . . ?
N22 C48 C43 105.4(5) . . ?
C47 C48 C43 109.2(6) . . ?
N22 C48 H48 108.5 . . ?
C47 C48 H48 108.5 . . ?
C43 C48 H48 108.5 . . ?
N23 C49 C50 115.0(6) . . ?
N23 C49 C54 108.5(5) . . ?
C50 C49 C54 109.7(6) . . ?
N23 C49 H49 107.8 . . ?
C50 C49 H49 107.8 . . ?
C54 C49 H49 107.8 . . ?
C49 C50 C51 107.8(6) . . ?
C49 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.5 . . ?
C52 C51 C50 118.0(7) . . ?
C52 C51 H51A 107.8 . . ?
C50 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
C50 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C51 C52 C53 106.9(7) . . ?
C51 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
C51 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C54 C53 C52 110.4(7) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N24 C54 C53 114.4(5) . . ?
N24 C54 C49 102.4(5) . . ?
C53 C54 C49 114.3(6) . . ?
N24 C54 H54 108.5 . . ?
C53 C54 H54 108.5 . . ?
C49 C54 H54 108.5 . . ?
N25 C55 Fe1 169.8(6) . . ?
N26 C56 Fe1 158.3(6) . . ?
N27 C57 Fe1 173.2(6) . . ?
N28 C58 Fe2 167.9(6) . . ?
N29 C59 Fe2 169.3(6) . . ?
N30 C60 Fe2 174.8(6) . . ?
O14 Cl1 O12 111.9(3) . . ?
O14 Cl1 O13 104.9(3) . . ?
O12 Cl1 O13 107.7(3) . . ?
O14 Cl1 O11 119.1(3) . . ?
O12 Cl1 O11 108.8(3) . . ?
O13 Cl1 O11 103.5(3) . . ?
O24 Cl2 O22 110.9(3) . . ?
O24 Cl2 O21 109.5(4) . . ?
O22 Cl2 O21 103.8(3) . . ?
O24 Cl2 O23 110.3(3) . . ?
O22 Cl2 O23 116.5(4) . . ?
O21 Cl2 O23 105.3(3) . . ?
O32 Cl3 O33 108.5(3) . . ?
O32 Cl3 O34 111.2(3) . . ?
O33 Cl3 O34 102.6(3) . . ?
O32 Cl3 O31 120.8(3) . . ?
O33 Cl3 O31 104.3(3) . . ?
O34 Cl3 O31 107.8(3) . . ?
O43 Cl4 O41 108.4(3) . . ?
O43 Cl4 O42 113.1(3) . . ?
O41 Cl4 O42 100.3(4) . . ?
O43 Cl4 O44 114.2(3) . . ?
O41 Cl4 O44 109.6(3) . . ?
O42 Cl4 O44 110.3(3) . . ?
N1 Fe1 N5 87.2(3) . . ?
N1 Fe1 C55 89.3(2) . . ?
N5 Fe1 C55 176.3(2) . . ?
N1 Fe1 N3 83.8(3) . . ?
N5 Fe1 N3 87.4(3) . . ?
C55 Fe1 N3 93.4(2) . . ?
N1 Fe1 C56 89.4(2) . . ?
N5 Fe1 C56 87.8(2) . . ?
C55 Fe1 C56 91.0(3) . . ?
N3 Fe1 C56 171.9(2) . . ?
N1 Fe1 C57 172.5(2) . . ?
N5 Fe1 C57 91.5(2) . . ?
C55 Fe1 C57 92.1(3) . . ?
N3 Fe1 C57 88.7(2) . . ?
C56 Fe1 C57 97.9(3) . . ?
C58 Fe2 C60 86.3(3) . . ?
C58 Fe2 N9 94.7(2) . . ?
C60 Fe2 N9 179.0(2) . . ?
C58 Fe2 C59 94.4(4) . . ?
C60 Fe2 C59 90.0(3) . . ?
N9 Fe2 C59 89.7(2) . . ?
C58 Fe2 N11 171.6(2) . . ?
C60 Fe2 N11 89.8(2) . . ?
N9 Fe2 N11 89.2(2) . . ?
C59 Fe2 N11 93.0(3) . . ?
C58 Fe2 N7 86.4(3) . . ?
C60 Fe2 N7 91.3(2) . . ?
N9 Fe2 N7 88.9(3) . . ?
C59 Fe2 N7 178.4(2) . . ?
N11 Fe2 N7 86.3(3) . . ?
N2 N1 C1 95.8(5) . . ?
N2 N1 Fe1 127.8(5) . . ?
C1 N1 Fe1 133.4(4) . . ?
B1 N2 C3 135.3(5) . . ?
B1 N2 N1 105.9(5) . . ?
C3 N2 N1 117.0(6) . . ?
C4 N3 N4 103.2(5) . . ?
C4 N3 Fe1 134.3(4) . . ?
N4 N3 Fe1 121.4(5) . . ?
N3 N4 C6 105.7(5) . . ?
N3 N4 B1 107.0(5) . . ?
C6 N4 B1 132.8(5) . . ?
C7 N5 N6 110.6(5) . . ?
C7 N5 Fe1 127.7(4) . . ?
N6 N5 Fe1 121.7(5) . . ?
C9 N6 N5 109.3(5) . . ?
C9 N6 B1 137.5(5) . . ?
N5 N6 B1 107.8(5) . . ?
C10 N7 N8 104.1(5) . . ?
C10 N7 Fe2 139.9(4) . . ?
N8 N7 Fe2 114.4(5) . . ?
C12 N8 N7 112.3(5) . . ?
C12 N8 B2 125.5(5) . . ?
N7 N8 B2 122.1(5) . . ?
N10 N9 C13 105.7(5) . . ?
N10 N9 Fe2 123.1(5) . . ?
C13 N9 Fe2 130.9(4) . . ?
C15 N10 N9 121.6(5) . . ?
C15 N10 B2 118.9(5) . . ?
N9 N10 B2 118.7(5) . . ?
C15 N10 C14 45.9(4) . . ?
N9 N10 C14 75.7(4) . . ?
B2 N10 C14 163.9(4) . . ?
N12 N11 C16 114.7(5) . . ?
N12 N11 Fe2 114.9(5) . . ?
C16 N11 Fe2 130.2(3) . . ?
C18 N12 N11 104.6(5) . . ?
C18 N12 B2 132.9(5) . . ?
N11 N12 B2 122.4(5) . . ?
C19 N13 Ni1 106.2(3) . . ?
C19 N13 H13A 110.5 . . ?
Ni1 N13 H13A 110.5 . . ?
C19 N13 H13B 110.5 . . ?
Ni1 N13 H13B 110.5 . . ?
H13A N13 H13B 108.7 . . ?
C24 N14 Ni1 101.1(3) . . ?
C24 N14 H14A 111.6 . . ?
Ni1 N14 H14A 111.6 . . ?
C24 N14 H14B 111.6 . . ?
Ni1 N14 H14B 111.6 . . ?
H14A N14 H14B 109.4 . . ?
C25 N15 Ni1 105.4(3) . . ?
C25 N15 H15A 110.7 . . ?
Ni1 N15 H15A 110.7 . . ?
C25 N15 H15B 110.7 . . ?
Ni1 N15 H15B 110.7 . . ?
H15A N15 H15B 108.8 . . ?
C30 N16 Ni1 104.2(3) . . ?
C30 N16 H16A 110.9 . . ?
Ni1 N16 H16A 110.9 . . ?
C30 N16 H16B 110.9 . . ?
Ni1 N16 H16B 110.9 . . ?
H16A N16 H16B 108.9 . . ?
C31 N17 Ni2 103.8(3) . . ?
C31 N17 H17A 111.0 . . ?
Ni2 N17 H17A 111.0 . . ?
C31 N17 H17B 111.0 . . ?
Ni2 N17 H17B 111.0 . . ?
H17A N17 H17B 109.0 . . ?
C36 N18 Ni2 101.0(3) . . ?
C36 N18 H18A 111.6 . . ?
Ni2 N18 H18A 111.6 . . ?
C36 N18 H18B 111.6 . . ?
Ni2 N18 H18B 111.6 . . ?
H18A N18 H18B 109.4 . . ?
C37 N19 Ni2 109.6(3) . . ?
C37 N19 H19A 109.7 . . ?
Ni2 N19 H19A 109.7 . . ?
C37 N19 H19B 109.7 . . ?
Ni2 N19 H19B 109.7 . . ?
H19A N19 H19B 108.2 . . ?
C42 N20 Ni2 112.4(3) . . ?
C42 N20 H20C 109.1 . . ?
Ni2 N20 H20C 109.1 . . ?
C42 N20 H20D 109.1 . . ?
Ni2 N20 H20D 109.1 . . ?
H20C N20 H20D 107.9 . . ?
C43 N21 Ni3 107.5(4) . . ?
C43 N21 H21C 110.2 . . ?
Ni3 N21 H21C 110.2 . . ?
C43 N21 H21D 110.2 . . ?
Ni3 N21 H21D 110.2 . . ?
H21C N21 H21D 108.5 . . ?
C48 N22 Ni3 109.2(4) . . ?
C48 N22 H22C 109.8 . . ?
Ni3 N22 H22C 109.8 . . ?
C48 N22 H22D 109.8 . . ?
Ni3 N22 H22D 109.8 . . ?
H22C N22 H22D 108.3 . . ?
C49 N23 Ni3 109.3(3) . . ?
C49 N23 H23C 109.8 . . ?
Ni3 N23 H23C 109.8 . . ?
C49 N23 H23D 109.8 . . ?
Ni3 N23 H23D 109.8 . . ?
H23C N23 H23D 108.3 . . ?
C54 N24 Ni3 118.8(4) . . ?
C54 N24 H24A 107.6 . . ?
Ni3 N24 H24A 107.6 . . ?
C54 N24 H24B 107.6 . . ?
Ni3 N24 H24B 107.6 . . ?
H24A N24 H24B 107.0 . . ?
C55 N25 Ni1 169.5(5) . . ?
C56 N26 Ni3 176.4(7) . . ?
C57 N27 Ni2 144.2(4) . . ?
C58 N28 Ni2 166.4(4) . . ?
C59 N29 Ni3 156.8(5) . 1_565 ?
C60 N30 Ni1 161.2(4) . 1_565 ?
N25 Ni1 N30 92.9(2) . 1_545 ?
N25 Ni1 N16 97.2(3) . . ?
N30 Ni1 N16 64.0(2) 1_545 . ?
N25 Ni1 N15 153.6(2) . . ?
N30 Ni1 N15 109.1(2) 1_545 . ?
N16 Ni1 N15 80.5(2) . . ?
N25 Ni1 N13 90.4(2) . . ?
N30 Ni1 N13 92.0(2) 1_545 . ?
N16 Ni1 N13 155.0(2) . . ?
N15 Ni1 N13 102.8(2) . . ?
N25 Ni1 N14 83.0(2) . . ?
N30 Ni1 N14 174.9(2) 1_545 . ?
N16 Ni1 N14 119.4(2) . . ?
N15 Ni1 N14 75.6(2) . . ?
N13 Ni1 N14 85.0(2) . . ?
N20 Ni2 N19 81.1(2) . . ?
N20 Ni2 N28 86.9(2) . . ?
N19 Ni2 N28 87.9(2) . . ?
N20 Ni2 N27 88.4(2) . . ?
N19 Ni2 N27 85.6(2) . . ?
N28 Ni2 N27 172.5(2) . . ?
N20 Ni2 N18 102.0(2) . . ?
N19 Ni2 N18 152.9(2) . . ?
N28 Ni2 N18 118.9(2) . . ?
N27 Ni2 N18 67.8(2) . . ?
N20 Ni2 N17 166.2(2) . . ?
N19 Ni2 N17 103.7(2) . . ?
N28 Ni2 N17 80.5(2) . . ?
N27 Ni2 N17 104.7(2) . . ?
N18 Ni2 N17 79.7(2) . . ?
N24 Ni3 N26 94.7(3) . . ?
N24 Ni3 N29 107.5(3) . 1_545 ?
N26 Ni3 N29 87.0(3) . 1_545 ?
N24 Ni3 N22 80.6(3) . . ?
N26 Ni3 N22 70.8(3) . . ?
N29 Ni3 N22 157.1(2) 1_545 . ?
N24 Ni3 N21 158.2(3) . . ?
N26 Ni3 N21 87.5(3) . . ?
N29 Ni3 N21 94.2(3) 1_545 . ?
N22 Ni3 N21 79.7(3) . . ?
N24 Ni3 N23 77.6(2) . . ?
N26 Ni3 N23 151.4(3) . . ?
N29 Ni3 N23 69.7(2) 1_545 . ?
N22 Ni3 N23 133.2(2) . . ?
N21 Ni3 N23 109.9(2) . . ?
H1C O1 H1D 109.5 . . ?
H2C O2 H2B 109.5 . . ?
H3B O3 H3C 109.5 . . ?
H4E O4 H4B 109.5 . . ?
H5C O5 H5D 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
B1 N2 1.388(10) . ?
B1 N4 1.479(9) . ?
B1 N6 1.483(10) . ?
B1 H11B 0.9800 . ?
B2 N10 1.528(9) . ?
B2 N12 1.532(9) . ?
B2 N8 1.555(9) . ?
B2 H22E 0.9800 . ?
C1 C2 1.280(11) . ?
C1 N1 1.515(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.520(12) . ?
C2 H2 0.9300 . ?
C3 N2 1.392(9) . ?
C3 H3 0.9300 . ?
C4 N3 1.351(8) . ?
C4 C5 1.364(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.430(9) . ?
C5 H5 0.9300 . ?
C6 N4 1.434(7) . ?
C6 H6 0.9300 . ?
C7 N5 1.334(8) . ?
C7 C8 1.373(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(11) . ?
C8 H8 0.9300 . ?
C9 N6 1.368(8) . ?
C9 H9 0.9300 . ?
C10 N7 1.382(9) . ?
C10 C11 1.407(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(10) . ?
C11 H11 0.9300 . ?
C12 N8 1.326(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(11) . ?
C13 N9 1.442(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(10) . ?
C14 N10 1.944(7) . ?
C14 H14 0.9300 . ?
C15 N10 1.351(7) . ?
C15 H15 0.9300 . ?
C16 N11 1.462(8) . ?
C16 C17 1.499(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(12) . ?
C17 H17 0.9300 . ?
C18 N12 1.354(8) . ?
C18 H18 0.9300 . ?
C19 N13 1.469(7) . ?
C19 C20 1.518(10) . ?
C19 C24 1.521(9) . ?
C19 H19 0.9800 . ?
C20 C21 1.508(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.540(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.509(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.540(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N14 1.490(7) . ?
C24 H24 0.9800 . ?
C25 N15 1.486(7) . ?
C25 C30 1.512(10) . ?
C25 C26 1.549(11) . ?
C25 H25 0.9800 . ?
C26 C27 1.483(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.529(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.504(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.511(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N16 1.506(8) . ?
C30 H30 0.9800 . ?
C31 N17 1.483(8) . ?
C31 C32 1.495(11) . ?
C31 C36 1.514(10) . ?
C31 H31 0.9800 . ?
C32 C33 1.554(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.513(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.526(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.546(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N18 1.437(8) . ?
C36 H36 0.9800 . ?
C37 C42 1.507(10) . ?
C37 N19 1.509(7) . ?
C37 C38 1.516(10) . ?
C37 H37 0.9800 . ?
C38 C39 1.515(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.521(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.539(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.540(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N20 1.457(7) . ?
C42 H42 0.9800 . ?
C43 N21 1.435(8) . ?
C43 C48 1.540(11) . ?
C43 C44 1.566(10) . ?
C43 H43 0.9800 . ?
C44 C45 1.530(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.540(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.534(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.536(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N22 1.480(7) . ?
C48 H48 0.9800 . ?
C49 N23 1.471(8) . ?
C49 C50 1.507(10) . ?
C49 C54 1.536(10) . ?
C49 H49 0.9800 . ?
C50 C51 1.521(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.518(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.538(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.496(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 N24 1.482(7) . ?
C54 H54 0.9800 . ?
C55 N25 1.118(8) . ?
C55 Fe1 1.949(8) . ?
C56 N26 1.110(7) . ?
C56 Fe1 2.047(7) . ?
C57 N27 1.119(7) . ?
C57 Fe1 2.061(7) . ?
C58 N28 1.168(8) . ?
C58 Fe2 1.856(8) . ?
C59 N29 1.151(8) . ?
C59 Fe2 1.936(8) . ?
C60 N30 1.182(7) . ?
C60 Fe2 1.876(7) . ?
Cl1 O14 1.367(5) . ?
Cl1 O12 1.394(5) . ?
Cl1 O13 1.421(5) . ?
Cl1 O11 1.450(6) . ?
Cl2 O24 1.308(5) . ?
Cl2 O22 1.377(6) . ?
Cl2 O21 1.404(5) . ?
Cl2 O23 1.436(5) . ?
Cl3 O32 1.331(5) . ?
Cl3 O33 1.337(6) . ?
Cl3 O34 1.363(6) . ?
Cl3 O31 1.428(6) . ?
Cl4 O43 1.351(5) . ?
Cl4 O41 1.361(6) . ?
Cl4 O42 1.378(6) . ?
Cl4 O44 1.412(5) . ?
Fe1 N1 1.831(7) . ?
Fe1 N5 1.895(7) . ?
Fe1 N3 1.973(7) . ?
Fe2 N9 1.904(6) . ?
Fe2 N11 2.097(6) . ?
Fe2 N7 2.108(7) . ?
N1 N2 1.421(8) . ?
N3 N4 1.423(8) . ?
N5 N6 1.447(8) . ?
N7 N8 1.418(9) . ?
N9 N10 1.393(8) . ?
N11 N12 1.425(8) . ?
N13 Ni1 2.174(6) . ?
N13 H13A 0.9000 . ?
N13 H13B 0.9000 . ?
N14 Ni1 2.179(5) . ?
N14 H14A 0.9000 . ?
N14 H14B 0.9000 . ?
N15 Ni1 2.159(5) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 Ni1 2.132(6) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 Ni2 2.283(6) . ?
N17 H17A 0.9000 . ?
N17 H17B 0.9000 . ?
N18 Ni2 2.134(5) . ?
N18 H18A 0.9000 . ?
N18 H18B 0.9000 . ?
N19 Ni2 2.092(5) . ?
N19 H19A 0.9000 . ?
N19 H19B 0.9000 . ?
N20 Ni2 2.078(5) . ?
N20 H20C 0.9000 . ?
N20 H20D 0.9000 . ?
N21 Ni3 2.096(7) . ?
N21 H21C 0.9000 . ?
N21 H21D 0.9000 . ?
N22 Ni3 2.081(6) . ?
N22 H22C 0.9000 . ?
N22 H22D 0.9000 . ?
N23 Ni3 2.185(5) . ?
N23 H23C 0.9000 . ?
N23 H23D 0.9000 . ?
N24 Ni3 1.998(7) . ?
N24 H24A 0.9000 . ?
N24 H24B 0.9000 . ?
N25 Ni1 2.079(7) . ?
N26 Ni3 2.030(6) . ?
N27 Ni2 2.133(6) . ?
N28 Ni2 2.120(7) . ?
N29 Ni3 2.073(7) 1_565 ?
N30 Ni1 2.101(6) 1_565 ?
Ni1 N30 2.101(6) 1_545 ?
Ni3 N29 2.073(7) 1_545 ?
O1 H1C 0.8499 . ?
O1 H1D 0.8500 . ?
O2 H2C 0.8499 . ?
O2 H2B 0.8501 . ?
O3 H3B 0.8499 . ?
O3 H3C 0.8499 . ?
O4 H4E 0.8500 . ?
O4 H4B 0.8501 . ?
O5 H5C 0.8499 . ?
O5 H5D 0.8500 . ?
