#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105048.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_7105048
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                116.5840(10)
_cell_angle_beta                 103.726(3)
_cell_angle_gamma                99.945(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9984(12)
_cell_length_b                   14.177(3)
_cell_length_c                   14.8798(18)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.25
_cell_volume                     2429.6(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 area detector'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13158
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7879
_exptl_absorpt_correction_T_min  0.7449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.359
_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         0.635
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         11158
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0528
_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)+(0.04P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                9092
_reflns_number_total             11158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916637h.txt
_cod_data_source_block           71031am
_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               7105048
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 0.9376(6) 0.8506(6) 0.7790(6) 0.0352(18) Uani 1 1 d . . .
H11B H 1.0109 0.8922 0.8241 0.042 Uiso 1 1 calc R . .
B2 B 0.0942(6) 1.0383(6) 0.2754(6) 0.0347(17) Uani 1 1 d . . .
H22E H 0.0223 0.9944 0.2265 0.042 Uiso 1 1 calc R . .
C1 C 0.8295(5) 0.5697(5) 0.6702(5) 0.0417(18) Uani 1 1 d . . .
H1 H 0.7769 0.5048 0.6151 0.050 Uiso 1 1 calc R . .
C2 C 0.9199(5) 0.5675(5) 0.7256(5) 0.0329(15) Uani 1 1 d . . .
H2 H 0.9349 0.5106 0.7353 0.040 Uiso 1 1 calc R . .
C3 C 0.9864(5) 0.6773(5) 0.7654(5) 0.0437(19) Uani 1 1 d . . .
H3 H 1.0585 0.6999 0.7907 0.052 Uiso 1 1 calc R . .
C4 C 0.7388(5) 0.9033(5) 0.8634(5) 0.0313(14) Uani 1 1 d . . .
H4 H 0.6703 0.8763 0.8562 0.038 Uiso 1 1 calc R . .
C5 C 0.8144(5) 0.9869(5) 0.9585(5) 0.0361(15) Uani 1 1 d . . .
H5 H 0.8083 1.0367 1.0223 0.043 Uiso 1 1 calc R . .
C6 C 0.9012(6) 0.9765(5) 0.9333(6) 0.049(2) Uani 1 1 d . . .
H6 H 0.9679 1.0053 0.9839 0.059 Uiso 1 1 calc R . .
C7 C 0.8075(6) 0.7827(6) 0.5073(6) 0.052(2) Uani 1 1 d . . .
H7 H 0.7482 0.7489 0.4458 0.062 Uiso 1 1 calc R . .
C8 C 0.9052(5) 0.8345(5) 0.5243(5) 0.0385(16) Uani 1 1 d . . .
H8 H 0.9248 0.8334 0.4684 0.046 Uiso 1 1 calc R . .
C9 C 0.9762(5) 0.8902(6) 0.6296(6) 0.0401(17) Uani 1 1 d . . .
H9 H 1.0451 0.9342 0.6567 0.048 Uiso 1 1 calc R . .
C10 C 0.2158(4) 1.1037(5) 0.5611(5) 0.0337(16) Uani 1 1 d . . .
H10 H 0.2720 1.1358 0.6250 0.040 Uiso 1 1 calc R . .
C11 C 0.1175(5) 1.0501(5) 0.5448(5) 0.0360(16) Uani 1 1 d . . .
H11 H 0.0955 1.0360 0.5931 0.043 Uiso 1 1 calc R . .
C12 C 0.0542(5) 1.0194(5) 0.4382(5) 0.0292(14) Uani 1 1 d . . .
H12 H -0.0169 0.9826 0.4043 0.035 Uiso 1 1 calc R . .
C13 C 0.3330(5) 0.9869(5) 0.2165(5) 0.0349(15) Uani 1 1 d . . .
H13 H 0.4030 0.9966 0.2270 0.042 Uiso 1 1 calc R . .
C14 C 0.2455(5) 0.9094(5) 0.1331(4) 0.0344(16) Uani 1 1 d . . .
H14 H 0.2563 0.8519 0.0779 0.041 Uiso 1 1 calc R . .
C15 C 0.1470(5) 0.9032(5) 0.1185(5) 0.0340(15) Uani 1 1 d . . .
H15 H 0.0847 0.8554 0.0620 0.041 Uiso 1 1 calc R . .
C16 C 0.2372(5) 1.3525(6) 0.3824(6) 0.0479(19) Uani 1 1 d . . .
H16 H 0.2939 1.4131 0.4041 0.057 Uiso 1 1 calc R . .
C17 C 0.1273(5) 1.3268(5) 0.3485(5) 0.0314(15) Uani 1 1 d . . .
H17 H 0.1002 1.3843 0.3773 0.038 Uiso 1 1 calc R . .
C18 C 0.0553(5) 1.2149(5) 0.2710(5) 0.0413(18) Uani 1 1 d . . .
H18 H -0.0111 1.1883 0.2206 0.050 Uiso 1 1 calc R . .
C19 C 0.6258(5) 0.6484(5) 0.6797(5) 0.0316(15) Uani 1 1 d . . .
C20 C 0.6825(5) 0.5802(5) 0.4903(5) 0.0348(15) Uani 1 1 d . . .
C21 C 0.6127(5) 0.7930(5) 0.5907(5) 0.0375(16) Uani 1 1 d . . .
C22 C 0.4232(5) 1.1278(5) 0.4872(5) 0.0374(16) Uani 1 1 d . . .
C23 C 0.4358(5) 1.2452(5) 0.3798(6) 0.0390(17) Uani 1 1 d . . .
C24 C 0.3822(4) 1.3089(5) 0.5516(5) 0.0334(16) Uani 1 1 d . . .
C25 C 0.7099(6) 0.3723(8) 0.1764(6) 0.053(2) Uani 1 1 d . . .
H25 H 0.6692 0.2972 0.1156 0.064 Uiso 1 1 calc R . .
C26 C 0.7891(4) 0.4362(5) 0.1490(5) 0.0374(15) Uani 1 1 d . . .
H26A H 0.7533 0.4370 0.0852 0.045 Uiso 1 1 calc R . .
H26B H 0.8218 0.5126 0.2080 0.045 Uiso 1 1 calc R . .
C27 C 0.8683(5) 0.3817(6) 0.1305(6) 0.0412(18) Uani 1 1 d . . .
H27A H 0.9205 0.4212 0.1157 0.049 Uiso 1 1 calc R . .
H27B H 0.8379 0.3047 0.0721 0.049 Uiso 1 1 calc R . .
C28 C 0.9129(5) 0.3905(5) 0.2395(5) 0.0384(16) Uani 1 1 d . . .
H28A H 0.9748 0.3685 0.2409 0.046 Uiso 1 1 calc R . .
H28B H 0.9353 0.4687 0.2942 0.046 Uiso 1 1 calc R . .
C29 C 0.8509(5) 0.3296(5) 0.2734(5) 0.0398(17) Uani 1 1 d . . .
H29A H 0.8907 0.3434 0.3436 0.048 Uiso 1 1 calc R . .
H29B H 0.8278 0.2502 0.2223 0.048 Uiso 1 1 calc R . .
C30 C 0.7575(5) 0.3727(6) 0.2783(6) 0.0483(19) Uani 1 1 d . . .
H30 H 0.7845 0.4505 0.3371 0.058 Uiso 1 1 calc R . .
C31 C 0.3361(5) 0.2385(5) 0.1107(5) 0.0424(19) Uani 1 1 d . . .
H31 H 0.3542 0.2161 0.0460 0.051 Uiso 1 1 calc R . .
C32 C 0.2202(5) 0.1665(5) 0.0883(5) 0.0399(15) Uani 1 1 d . . .
H32A H 0.2100 0.0873 0.0479 0.048 Uiso 1 1 calc R . .
H32B H 0.2102 0.1842 0.1557 0.048 Uiso 1 1 calc R . .
C33 C 0.1427(5) 0.1994(5) 0.0221(5) 0.0345(15) Uani 1 1 d . . .
H33A H 0.1459 0.1688 -0.0495 0.041 Uiso 1 1 calc R . .
H33B H 0.0729 0.1650 0.0146 0.041 Uiso 1 1 calc R . .
C34 C 0.1623(5) 0.3254(5) 0.0706(5) 0.0410(18) Uani 1 1 d . . .
H34A H 0.1128 0.3382 0.0230 0.049 Uiso 1 1 calc R . .
H34B H 0.1524 0.3561 0.1392 0.049 Uiso 1 1 calc R . .
C35 C 0.2693(5) 0.3820(5) 0.0863(5) 0.0415(17) Uani 1 1 d . . .
H35A H 0.2810 0.4608 0.1130 0.050 Uiso 1 1 calc R . .
H35B H 0.2824 0.3492 0.0194 0.050 Uiso 1 1 calc R . .
C36 C 0.3387(6) 0.3638(6) 0.1695(6) 0.049(2) Uani 1 1 d . . .
H36 H 0.3158 0.3815 0.2308 0.059 Uiso 1 1 calc R . .
C37 C 0.3259(5) 0.8095(5) 0.3464(5) 0.0356(15) Uani 1 1 d . . .
H37 H 0.3039 0.8648 0.3319 0.043 Uiso 1 1 calc R . .
C38 C 0.2673(5) 0.6975(5) 0.2485(5) 0.0347(15) Uani 1 1 d . . .
H38A H 0.2898 0.6404 0.2580 0.042 Uiso 1 1 calc R . .
H38B H 0.2793 0.6953 0.1861 0.042 Uiso 1 1 calc R . .
C39 C 0.1511(4) 0.6774(5) 0.2330(5) 0.0331(14) Uani 1 1 d . . .
H39A H 0.1107 0.6035 0.1722 0.040 Uiso 1 1 calc R . .
H39B H 0.1281 0.7312 0.2176 0.040 Uiso 1 1 calc R . .
C40 C 0.1327(4) 0.6888(4) 0.3356(4) 0.0288(14) Uani 1 1 d . . .
H40A H 0.0592 0.6741 0.3243 0.035 Uiso 1 1 calc R . .
H40B H 0.1552 0.6350 0.3511 0.035 Uiso 1 1 calc R . .
C41 C 0.1924(5) 0.8039(5) 0.4280(5) 0.0320(15) Uani 1 1 d . . .
H41A H 0.1720 0.8577 0.4109 0.038 Uiso 1 1 calc R . .
H41B H 0.1769 0.8134 0.4911 0.038 Uiso 1 1 calc R . .
C42 C 0.3059(5) 0.8237(4) 0.4510(5) 0.0311(14) Uani 1 1 d . . .
H42 H 0.3252 0.7674 0.4656 0.037 Uiso 1 1 calc R . .
C43 C 0.7200(4) 1.1422(5) 0.6941(4) 0.0300(13) Uani 1 1 d . . .
H43 H 0.7014 1.1799 0.6544 0.036 Uiso 1 1 calc R . .
C44 C 0.8089(4) 1.2329(5) 0.7973(4) 0.0302(14) Uani 1 1 d . . .
H44A H 0.7887 1.2989 0.8294 0.036 Uiso 1 1 calc R . .
H44B H 0.8226 1.2074 0.8482 0.036 Uiso 1 1 calc R . .
C45 C 0.9059(4) 1.2617(5) 0.7757(5) 0.0329(14) Uani 1 1 d . . .
H45A H 0.9615 1.3168 0.8431 0.039 Uiso 1 1 calc R . .
H45B H 0.8943 1.2943 0.7306 0.039 Uiso 1 1 calc R . .
C46 C 0.9382(4) 1.1597(4) 0.7202(4) 0.0318(14) Uani 1 1 d . . .
H46A H 1.0057 1.1816 0.7158 0.038 Uiso 1 1 calc R . .
H46B H 0.9424 1.1215 0.7604 0.038 Uiso 1 1 calc R . .
C47 C 0.8567(5) 1.0840(5) 0.6083(5) 0.0334(15) Uani 1 1 d . . .
H47A H 0.8768 1.0197 0.5690 0.040 Uiso 1 1 calc R . .
H47B H 0.8515 1.1236 0.5694 0.040 Uiso 1 1 calc R . .
C48 C 0.7491(4) 1.0448(4) 0.6165(5) 0.0262(12) Uani 1 1 d . . .
H48 H 0.7558 0.9970 0.6473 0.031 Uiso 1 1 calc R . .
C49 C 0.7060(5) 0.5501(5) 0.9014(5) 0.0352(16) Uani 1 1 d . . .
H49 H 0.6788 0.5313 0.9483 0.042 Uiso 1 1 calc R . .
C50 C 0.8150(4) 0.5381(5) 0.9095(5) 0.0366(15) Uani 1 1 d . . .
H50A H 0.8121 0.4614 0.8858 0.044 Uiso 1 1 calc R . .
H50B H 0.8419 0.5607 0.8654 0.044 Uiso 1 1 calc R . .
C51 C 0.8844(4) 0.6149(4) 1.0294(4) 0.0270(13) Uani 1 1 d . . .
H51A H 0.8562 0.5904 1.0718 0.032 Uiso 1 1 calc R . .
H51B H 0.9534 0.6081 1.0390 0.032 Uiso 1 1 calc R . .
C52 C 0.8923(5) 0.7335(5) 1.0698(5) 0.0397(16) Uani 1 1 d . . .
H52A H 0.9325 0.7756 1.1463 0.048 Uiso 1 1 calc R . .
H52B H 0.9312 0.7604 1.0353 0.048 Uiso 1 1 calc R . .
C53 C 0.7939(5) 0.7585(5) 1.0534(5) 0.0406(16) Uani 1 1 d . . .
H53A H 0.8060 0.8340 1.0671 0.049 Uiso 1 1 calc R . .
H53B H 0.7612 0.7507 1.1014 0.049 Uiso 1 1 calc R . .
C54 C 0.7257(5) 0.6749(5) 0.9368(5) 0.0320(15) Uani 1 1 d . . .
H54 H 0.7611 0.6890 0.8925 0.038 Uiso 1 1 calc R . .
C55 C 0.3178(5) 0.5756(5) 0.8175(5) 0.0402(17) Uani 1 1 d . . .
H55 H 0.3489 0.6569 0.8592 0.048 Uiso 1 1 calc R . .
C56 C 0.1951(5) 0.5456(6) 0.7721(5) 0.0446(19) Uani 1 1 d . . .
H56A H 0.1750 0.5769 0.7273 0.053 Uiso 1 1 calc R . .
H56B H 0.1617 0.4655 0.7299 0.053 Uiso 1 1 calc R . .
C57 C 0.1648(5) 0.5976(5) 0.8731(5) 0.0336(14) Uani 1 1 d . . .
H57A H 0.2057 0.6757 0.9204 0.040 Uiso 1 1 calc R . .
H57B H 0.0919 0.5915 0.8527 0.040 Uiso 1 1 calc R . .
C58 C 0.1861(5) 0.5344(6) 0.9269(5) 0.0405(17) Uani 1 1 d . . .
H58A H 0.1522 0.5486 0.9793 0.049 Uiso 1 1 calc R . .
H58B H 0.1603 0.4552 0.8747 0.049 Uiso 1 1 calc R . .
C59 C 0.2987(4) 0.5710(5) 0.9801(4) 0.0321(14) Uani 1 1 d . . .
H59A H 0.3168 0.5380 1.0238 0.039 Uiso 1 1 calc R . .
H59B H 0.3260 0.6514 1.0258 0.039 Uiso 1 1 calc R . .
C60 C 0.3403(6) 0.5325(5) 0.8915(6) 0.0406(18) Uani 1 1 d . . .
H60 H 0.3132 0.4510 0.8490 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.47790(15) 0.22525(14) 0.86296(14) 0.0360(4) Uani 1 1 d . . .
Cl2 Cl 0.70514(11) 0.03742(12) 0.27150(12) 0.0258(3) Uani 1 1 d . . .
Cl3 Cl 0.59253(14) 0.69341(14) 0.21292(14) 0.0396(4) Uani 1 1 d . . .
Cl4 Cl 0.46197(12) 0.91676(12) 0.93827(12) 0.0302(3) Uani 1 1 d . . .
Fe1 Fe 0.71793(10) 0.72365(10) 0.63795(10) 0.0422(3) Uani 1 1 d . . .
Fe2 Fe 0.33286(9) 1.17957(9) 0.42175(10) 0.0381(3) Uani 1 1 d . . .
N1 N 0.8187(4) 0.6820(4) 0.7022(4) 0.0372(14) Uani 1 1 d . . .
N2 N 0.9257(4) 0.7466(4) 0.7603(4) 0.0382(15) Uani 1 1 d . . .
N3 N 0.7750(4) 0.8638(5) 0.7804(5) 0.0482(19) Uani 1 1 d . . .
N4 N 0.8797(4) 0.9229(4) 0.8330(4) 0.0361(14) Uani 1 1 d . . .
N5 N 0.8191(4) 0.7934(5) 0.6036(5) 0.0445(16) Uani 1 1 d . . .
N6 N 0.9218(4) 0.8650(4) 0.6805(4) 0.0361(14) Uani 1 1 d . . .
N7 N 0.2210(5) 1.1042(5) 0.4663(5) 0.0462(15) Uani 1 1 d . . .
N8 N 0.1141(4) 1.0522(4) 0.4004(4) 0.0318(12) Uani 1 1 d . . .
N9 N 0.2800(4) 1.0504(4) 0.2847(4) 0.0290(12) Uani 1 1 d . . .
N10 N 0.1729(4) 0.9965(4) 0.2209(4) 0.0292(12) Uani 1 1 d . . .
N11 N 0.2209(4) 1.2413(4) 0.3676(4) 0.0354(14) Uani 1 1 d . . .
N12 N 0.1212(4) 1.1627(4) 0.2994(4) 0.0292(12) Uani 1 1 d . . .
N13 N 0.5743(5) 0.6173(5) 0.7141(4) 0.0402(14) Uani 1 1 d . . .
N14 N 0.6337(5) 0.5027(4) 0.4180(4) 0.0370(14) Uani 1 1 d . . .
N15 N 0.5515(4) 0.8179(4) 0.5496(4) 0.0358(13) Uani 1 1 d . . .
N16 N 0.4703(3) 1.0767(4) 0.5066(4) 0.0225(10) Uani 1 1 d . . .
N17 N 0.4927(4) 1.3023(4) 0.3623(4) 0.0298(12) Uani 1 1 d . . .
N18 N 0.4111(4) 1.3956(4) 0.6390(4) 0.0349(13) Uani 1 1 d . . .
N19 N 0.6465(4) 0.4440(4) 0.2053(4) 0.0405(13) Uani 1 1 d . . .
H19A H 0.6063 0.4426 0.1474 0.049 Uiso 1 1 calc R . .
H19B H 0.6858 0.5147 0.2555 0.049 Uiso 1 1 calc R . .
N20 N 0.6792(4) 0.3133(4) 0.3013(4) 0.0386(13) Uani 1 1 d . . .
H20A H 0.7046 0.3297 0.3700 0.046 Uiso 1 1 calc R . .
H20B H 0.6632 0.2393 0.2581 0.046 Uiso 1 1 calc R . .
N21 N 0.4057(4) 0.2282(4) 0.1943(4) 0.0343(12) Uani 1 1 d . . .
H21A H 0.4192 0.1635 0.1640 0.041 Uiso 1 1 calc R . .
H21B H 0.3748 0.2280 0.2409 0.041 Uiso 1 1 calc R . .
N22 N 0.4446(4) 0.4286(4) 0.2034(4) 0.0365(12) Uani 1 1 d . . .
H22A H 0.4554 0.5002 0.2515 0.044 Uiso 1 1 calc R . .
H22B H 0.4589 0.4258 0.1466 0.044 Uiso 1 1 calc R . .
N23 N 0.4384(4) 0.8363(4) 0.3699(4) 0.0265(11) Uani 1 1 d . . .
H23A H 0.4551 0.8623 0.3285 0.032 Uiso 1 1 calc R . .
H23B H 0.4556 0.7738 0.3530 0.032 Uiso 1 1 calc R . .
N24 N 0.3757(4) 0.9355(4) 0.5395(4) 0.0293(12) Uani 1 1 d . . .
H24A H 0.3769 0.9429 0.6031 0.035 Uiso 1 1 calc R . .
H24B H 0.3519 0.9880 0.5329 0.035 Uiso 1 1 calc R . .
N25 N 0.6209(4) 1.0878(4) 0.6929(4) 0.0393(15) Uani 1 1 d . . .
H25A H 0.5884 1.1382 0.7177 0.047 Uiso 1 1 calc R . .
H25B H 0.6322 1.0599 0.7368 0.047 Uiso 1 1 calc R . .
N26 N 0.6675(4) 0.9743(4) 0.5080(4) 0.0379(14) Uani 1 1 d . . .
H26C H 0.6758 0.9073 0.4733 0.046 Uiso 1 1 calc R . .
H26D H 0.6697 1.0070 0.4685 0.046 Uiso 1 1 calc R . .
N27 N 0.6347(4) 0.4820(4) 0.7874(4) 0.0358(12) Uani 1 1 d . . .
H27C H 0.6156 0.4091 0.7660 0.043 Uiso 1 1 calc R . .
H27D H 0.6648 0.4924 0.7440 0.043 Uiso 1 1 calc R . .
N28 N 0.6292(4) 0.7015(4) 0.9162(4) 0.0331(12) Uani 1 1 d . . .
H28C H 0.6353 0.7513 0.8943 0.040 Uiso 1 1 calc R . .
H28D H 0.6133 0.7301 0.9761 0.040 Uiso 1 1 calc R . .
N29 N 0.3496(4) 0.5320(4) 0.7235(4) 0.0429(14) Uani 1 1 d . . .
H29C H 0.3456 0.5740 0.6928 0.051 Uiso 1 1 calc R . .
H29D H 0.3094 0.4614 0.6743 0.051 Uiso 1 1 calc R . .
N30 N 0.4538(4) 0.5662(4) 0.9323(4) 0.0360(12) Uani 1 1 d . . .
H30A H 0.4754 0.5244 0.9587 0.043 Uiso 1 1 calc R . .
H30B H 0.4807 0.6382 0.9852 0.043 Uiso 1 1 calc R . .
Ni1 Ni 0.54343(8) 0.36070(9) 0.27577(9) 0.02768(18) Uani 1 1 d . . .
Ni2 Ni 0.52530(9) 0.95748(9) 0.53503(10) 0.03088(16) Uani 1 1 d . . .
Ni3 Ni 0.50691(9) 0.54018(9) 0.78675(9) 0.0356(2) Uani 1 1 d . . .
O1 O 0.9950(7) 0.6048(7) 0.5152(7) 0.028(2) Uani 0.40 1 d P . .
H1C H 0.9577 0.6087 0.4635 0.034 Uiso 0.40 1 d PR . .
H1D H 1.0459 0.6649 0.5563 0.034 Uiso 0.40 1 d PR . .
O2 O 0.2662(8) -0.0021(8) 0.7184(8) 0.042(3) Uani 0.40 1 d P . .
H2C H 0.3039 -0.0170 0.7611 0.051 Uiso 0.40 1 d PR . .
H2B H 0.2290 0.0335 0.7484 0.064 Uiso 0.40 1 d PR . .
O3 O 1.0030(8) 0.3624(9) 0.5561(8) 0.040(3) Uani 0.40 1 d P . .
H3B H 0.9426 0.3499 0.5590 0.047 Uiso 0.40 1 d PR . .
H3C H 1.0002 0.3184 0.4929 0.047 Uiso 0.40 1 d PR . .
O4 O 0.2520(7) 0.6449(10) 0.5890(8) 0.046(3) Uani 0.40 1 d P . .
H4E H 0.2051 0.5923 0.5816 0.055 Uiso 0.40 1 d PR . .
H4B H 0.3014 0.6216 0.5739 0.055 Uiso 0.40 1 d PR . .
O5 O 0.6682(8) 0.3016(9) 0.5115(10) 0.046(3) Uani 0.40 1 d P . .
H5C H 0.6824 0.2844 0.5600 0.055 Uiso 0.40 1 d PR . .
H5D H 0.6430 0.2425 0.4498 0.055 Uiso 0.40 1 d PR . .
O11 O 0.5008(3) 0.1343(3) 0.8733(3) 0.0314(9) Uani 1 1 d . . .
O12 O 0.5194(3) 0.2372(3) 0.7911(3) 0.0405(12) Uani 1 1 d . . .
O13 O 0.3655(3) 0.1830(3) 0.8113(3) 0.0420(12) Uani 1 1 d . . .
O14 O 0.4949(3) 0.3211(3) 0.9519(3) 0.0316(9) Uani 1 1 d . . .
O21 O 0.7824(3) -0.0041(3) 0.3033(3) 0.0328(10) Uani 1 1 d . . .
O22 O 0.7531(3) 0.1521(3) 0.3333(3) 0.0362(10) Uani 1 1 d . . .
O23 O 0.6779(3) -0.0118(3) 0.1558(3) 0.0317(10) Uani 1 1 d . . .
O24 O 0.6281(3) 0.0060(3) 0.2981(3) 0.0366(10) Uani 1 1 d . . .
O31 O 0.5038(4) 0.6454(4) 0.2294(4) 0.0448(12) Uani 1 1 d . . .
O32 O 0.6728(3) 0.7801(3) 0.2942(3) 0.0319(9) Uani 1 1 d . . .
O33 O 0.5496(3) 0.7220(3) 0.1454(3) 0.0399(11) Uani 1 1 d . . .
O34 O 0.6254(3) 0.6095(3) 0.1534(3) 0.0296(9) Uani 1 1 d . . .
O41 O 0.4347(3) 0.8743(3) 0.9961(3) 0.0332(10) Uani 1 1 d . . .
O42 O 0.3672(3) 0.8919(3) 0.8662(3) 0.0309(10) Uani 1 1 d . . .
O43 O 0.5078(3) 1.0268(3) 1.0038(3) 0.0330(10) Uani 1 1 d . . .
O44 O 0.5235(3) 0.8583(3) 0.8846(3) 0.0351(10) 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 124.8(6) . . ?
N2 B1 N6 116.4(5) . . ?
N4 B1 N6 99.1(5) . . ?
N2 B1 H11B 104.9 . . ?
N4 B1 H11B 104.9 . . ?
N6 B1 H11B 104.9 . . ?
N10 B2 N12 101.6(5) . . ?
N10 B2 N8 116.3(5) . . ?
N12 B2 N8 104.1(4) . . ?
N10 B2 H22E 111.4 . . ?
N12 B2 H22E 111.4 . . ?
N8 B2 H22E 111.4 . . ?
C2 C1 N1 116.3(5) . . ?
C2 C1 H1 121.9 . . ?
N1 C1 H1 121.9 . . ?
C1 C2 C3 100.6(6) . . ?
C1 C2 H2 129.7 . . ?
C3 C2 H2 129.7 . . ?
N2 C3 C2 109.9(5) . . ?
N2 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
N3 C4 C5 112.8(6) . . ?
N3 C4 H4 123.6 . . ?
C5 C4 H4 123.6 . . ?
C6 C5 C4 100.3(6) . . ?
C6 C5 H5 129.8 . . ?
C4 C5 H5 129.8 . . ?
N4 C6 C5 111.6(6) . . ?
N4 C6 H6 124.2 . . ?
C5 C6 H6 124.2 . . ?
N5 C7 C8 100.3(6) . . ?
N5 C7 H7 129.8 . . ?
C8 C7 H7 129.8 . . ?
C7 C8 C9 117.1(7) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
N6 C9 C8 102.7(6) . . ?
N6 C9 H9 128.7 . . ?
C8 C9 H9 128.7 . . ?
C11 C10 N7 110.7(5) . . ?
C11 C10 H10 124.7 . . ?
N7 C10 H10 124.7 . . ?
C10 C11 C12 106.6(6) . . ?
C10 C11 H11 126.7 . . ?
C12 C11 H11 126.7 . . ?
N8 C12 C11 106.1(5) . . ?
N8 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
C14 C13 N9 96.1(5) . . ?
C14 C13 H13 131.9 . . ?
N9 C13 H13 131.9 . . ?
C15 C14 C13 129.8(6) . . ?
C15 C14 H14 115.1 . . ?
C13 C14 H14 115.1 . . ?
C14 C15 N10 92.5(4) . . ?
C14 C15 H15 133.8 . . ?
N10 C15 H15 133.8 . . ?
C17 C16 N11 87.1(5) . . ?
C17 C16 H16 136.5 . . ?
N11 C16 H16 136.5 . . ?
C16 C17 C18 123.3(6) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
N12 C18 C17 94.3(5) . . ?
N12 C18 H18 132.8 . . ?
C17 C18 H18 132.8 . . ?
N13 C19 Fe1 171.5(5) . . ?
N14 C20 Fe1 156.3(5) . . ?
N15 C21 Fe1 169.6(5) . . ?
N16 C22 Fe2 165.8(4) . . ?
N17 C23 Fe2 167.7(5) . . ?
N18 C24 Fe2 177.3(4) . . ?
N19 C25 C30 102.9(6) . . ?
N19 C25 C26 102.4(6) . . ?
C30 C25 C26 113.4(6) . . ?
N19 C25 H25 112.4 . . ?
C30 C25 H25 112.4 . . ?
C26 C25 H25 112.4 . . ?
C27 C26 C25 109.7(6) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 C28 100.1(5) . . ?
C26 C27 H27A 111.8 . . ?
C28 C27 H27A 111.8 . . ?
C26 C27 H27B 111.8 . . ?
C28 C27 H27B 111.8 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28A 107.1 . . ?
C27 C28 H28A 107.1 . . ?
C29 C28 H28B 107.1 . . ?
C27 C28 H28B 107.1 . . ?
H28A C28 H28B 106.8 . . ?
C28 C29 C30 105.6(6) . . ?
C28 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
N20 C30 C25 111.1(5) . . ?
N20 C30 C29 114.2(6) . . ?
C25 C30 C29 109.8(6) . . ?
N20 C30 H30 107.1 . . ?
C25 C30 H30 107.1 . . ?
C29 C30 H30 107.1 . . ?
N21 C31 C36 104.5(5) . . ?
N21 C31 C32 104.8(6) . . ?
C36 C31 C32 104.8(6) . . ?
N21 C31 H31 113.9 . . ?
C36 C31 H31 113.9 . . ?
C32 C31 H31 113.9 . . ?
C33 C32 C31 106.1(6) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 115.2(5) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 110.4(5) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 104.2(6) . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
N22 C36 C35 109.6(7) . . ?
N22 C36 C31 105.2(5) . . ?
C35 C36 C31 107.6(5) . . ?
N22 C36 H36 111.4 . . ?
C35 C36 H36 111.4 . . ?
C31 C36 H36 111.4 . . ?
N23 C37 C38 111.7(5) . . ?
N23 C37 C42 107.9(4) . . ?
C38 C37 C42 114.1(5) . . ?
N23 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C42 C37 H37 107.6 . . ?
C37 C38 C39 107.1(5) . . ?
C37 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 110.5(5) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 109.2(5) . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C40 110.0(5) . . ?
C42 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N24 C42 C41 116.4(4) . . ?
N24 C42 C37 106.0(4) . . ?
C41 C42 C37 107.0(5) . . ?
N24 C42 H42 109.1 . . ?
C41 C42 H42 109.1 . . ?
C37 C42 H42 109.1 . . ?
N25 C43 C44 123.3(5) . . ?
N25 C43 C48 103.9(4) . . ?
C44 C43 C48 115.8(4) . . ?
N25 C43 H43 103.9 . . ?
C44 C43 H43 103.9 . . ?
C48 C43 H43 103.9 . . ?
C45 C44 C43 111.5(5) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 111.6(5) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 107.5(5) . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 C48 109.7(5) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N26 C48 C43 113.3(4) . . ?
N26 C48 C47 110.6(4) . . ?
C43 C48 C47 113.0(4) . . ?
N26 C48 H48 106.5 . . ?
C43 C48 H48 106.5 . . ?
C47 C48 H48 106.5 . . ?
N27 C49 C50 109.7(4) . . ?
N27 C49 C54 108.2(5) . . ?
C50 C49 C54 102.7(5) . . ?
N27 C49 H49 111.9 . . ?
C50 C49 H49 111.9 . . ?
C54 C49 H49 111.9 . . ?
C51 C50 C49 105.9(4) . . ?
C51 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 C50 112.8(5) . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 116.7(5) . . ?
C53 C52 H52A 108.1 . . ?
C51 C52 H52A 108.1 . . ?
C53 C52 H52B 108.1 . . ?
C51 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C52 C53 C54 106.0(5) . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
N28 C54 C53 107.4(4) . . ?
N28 C54 C49 112.5(4) . . ?
C53 C54 C49 116.2(6) . . ?
N28 C54 H54 106.8 . . ?
C53 C54 H54 106.8 . . ?
C49 C54 H54 106.8 . . ?
N29 C55 C60 118.4(5) . . ?
N29 C55 C56 106.4(5) . . ?
C60 C55 C56 106.3(6) . . ?
N29 C55 H55 108.5 . . ?
C60 C55 H55 108.5 . . ?
C56 C55 H55 108.5 . . ?
C57 C56 C55 105.1(5) . . ?
C57 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
C57 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C58 C57 C56 105.9(5) . . ?
C58 C57 H57A 110.5 . . ?
C56 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C56 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C59 C58 C57 107.1(6) . . ?
C59 C58 H58A 110.3 . . ?
C57 C58 H58A 110.3 . . ?
C59 C58 H58B 110.3 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
C58 C59 C60 105.3(5) . . ?
C58 C59 H59A 110.7 . . ?
C60 C59 H59A 110.7 . . ?
C58 C59 H59B 110.7 . . ?
C60 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
N30 C60 C55 103.0(5) . . ?
N30 C60 C59 111.9(5) . . ?
C55 C60 C59 116.7(6) . . ?
N30 C60 H60 108.3 . . ?
C55 C60 H60 108.3 . . ?
C59 C60 H60 108.3 . . ?
O14 Cl1 O12 114.3(3) . . ?
O14 Cl1 O11 118.9(3) . . ?
O12 Cl1 O11 108.7(3) . . ?
O14 Cl1 O13 103.4(2) . . ?
O12 Cl1 O13 107.6(3) . . ?
O11 Cl1 O13 102.5(3) . . ?
O24 Cl2 O22 111.4(3) . . ?
O24 Cl2 O21 106.7(3) . . ?
O22 Cl2 O21 103.2(2) . . ?
O24 Cl2 O23 113.0(3) . . ?
O22 Cl2 O23 116.0(3) . . ?
O21 Cl2 O23 105.5(2) . . ?
O33 Cl3 O32 109.1(3) . . ?
O33 Cl3 O34 103.6(3) . . ?
O32 Cl3 O34 110.9(2) . . ?
O33 Cl3 O31 101.4(3) . . ?
O32 Cl3 O31 121.9(3) . . ?
O34 Cl3 O31 108.1(3) . . ?
O41 Cl4 O43 108.1(3) . . ?
O41 Cl4 O42 100.9(3) . . ?
O43 Cl4 O42 111.8(3) . . ?
O41 Cl4 O44 109.1(3) . . ?
O43 Cl4 O44 115.3(3) . . ?
O42 Cl4 O44 110.6(2) . . ?
N1 Fe1 N5 88.0(3) . . ?
N1 Fe1 C19 86.1(2) . . ?
N5 Fe1 C19 174.15(19) . . ?
N1 Fe1 N3 83.8(2) . . ?
N5 Fe1 N3 85.5(3) . . ?
C19 Fe1 N3 93.8(2) . . ?
N1 Fe1 C21 170.65(17) . . ?
N5 Fe1 C21 92.2(2) . . ?
C19 Fe1 C21 93.6(3) . . ?
N3 Fe1 C21 86.87(17) . . ?
N1 Fe1 C20 90.23(19) . . ?
N5 Fe1 C20 87.43(19) . . ?
C19 Fe1 C20 92.6(3) . . ?
N3 Fe1 C20 170.94(18) . . ?
C21 Fe1 C20 99.1(3) . . ?
C24 Fe2 C22 86.8(3) . . ?
C24 Fe2 N9 177.1(2) . . ?
C22 Fe2 N9 95.91(17) . . ?
C24 Fe2 C23 88.8(3) . . ?
C22 Fe2 C23 93.9(3) . . ?
N9 Fe2 C23 89.96(18) . . ?
C24 Fe2 N11 88.31(19) . . ?
C22 Fe2 N11 170.6(2) . . ?
N9 Fe2 N11 89.2(2) . . ?
C23 Fe2 N11 94.0(2) . . ?
C24 Fe2 N7 92.1(2) . . ?
C22 Fe2 N7 85.2(2) . . ?
N9 Fe2 N7 89.2(2) . . ?
C23 Fe2 N7 178.68(18) . . ?
N11 Fe2 N7 87.0(3) . . ?
N2 N1 C1 98.3(4) . . ?
N2 N1 Fe1 125.7(5) . . ?
C1 N1 Fe1 130.4(3) . . ?
B1 N2 C3 140.0(4) . . ?
B1 N2 N1 108.7(5) . . ?
C3 N2 N1 110.4(4) . . ?
C4 N3 N4 101.3(4) . . ?
C4 N3 Fe1 131.8(4) . . ?
N4 N3 Fe1 123.1(4) . . ?
C6 N4 N3 110.5(5) . . ?
C6 N4 B1 124.3(5) . . ?
N3 N4 B1 107.9(4) . . ?
C7 N5 N6 111.2(5) . . ?
C7 N5 Fe1 125.8(3) . . ?
N6 N5 Fe1 122.9(5) . . ?
C9 N6 N5 108.0(5) . . ?
C9 N6 B1 139.6(4) . . ?
N5 N6 B1 107.8(5) . . ?
N8 N7 C10 99.4(5) . . ?
N8 N7 Fe2 122.3(5) . . ?
C10 N7 Fe2 137.2(4) . . ?
C12 N8 N7 117.0(5) . . ?
C12 N8 B2 132.0(4) . . ?
N7 N8 B2 110.8(5) . . ?
N10 N9 C13 104.5(4) . . ?
N10 N9 Fe2 124.3(4) . . ?
C13 N9 Fe2 131.1(3) . . ?
C15 N10 N9 116.9(4) . . ?
C15 N10 B2 125.7(4) . . ?
N9 N10 B2 117.1(4) . . ?
N12 N11 C16 116.6(4) . . ?
N12 N11 Fe2 115.9(4) . . ?
C16 N11 Fe2 127.2(3) . . ?
C18 N12 N11 109.6(4) . . ?
C18 N12 B2 128.6(4) . . ?
N11 N12 B2 121.4(4) . . ?
C19 N13 Ni3 165.1(5) . . ?
C20 N14 Ni1 176.4(5) . . ?
C21 N15 Ni2 142.2(4) . . ?
C22 N16 Ni2 167.2(4) . . ?
C23 N17 Ni1 157.3(4) . 1_565 ?
C24 N18 Ni3 161.9(4) . 1_565 ?
C25 N19 Ni1 101.9(4) . . ?
C25 N19 H19A 111.4 . . ?
Ni1 N19 H19A 111.4 . . ?
C25 N19 H19B 111.4 . . ?
Ni1 N19 H19B 111.4 . . ?
H19A N19 H19B 109.2 . . ?
C30 N20 Ni1 109.6(3) . . ?
C30 N20 H20A 109.8 . . ?
Ni1 N20 H20A 109.8 . . ?
C30 N20 H20B 109.8 . . ?
Ni1 N20 H20B 109.8 . . ?
H20A N20 H20B 108.2 . . ?
C31 N21 Ni1 109.7(3) . . ?
C31 N21 H21A 109.7 . . ?
Ni1 N21 H21A 109.7 . . ?
C31 N21 H21B 109.7 . . ?
Ni1 N21 H21B 109.7 . . ?
H21A N21 H21B 108.2 . . ?
C36 N22 Ni1 108.1(3) . . ?
C36 N22 H22A 110.1 . . ?
Ni1 N22 H22A 110.1 . . ?
C36 N22 H22B 110.1 . . ?
Ni1 N22 H22B 110.1 . . ?
H22A N22 H22B 108.4 . . ?
C37 N23 Ni2 112.0(3) . . ?
C37 N23 H23A 109.2 . . ?
Ni2 N23 H23A 109.2 . . ?
C37 N23 H23B 109.2 . . ?
Ni2 N23 H23B 109.2 . . ?
H23A N23 H23B 107.9 . . ?
C42 N24 Ni2 109.9(3) . . ?
C42 N24 H24A 109.7 . . ?
Ni2 N24 H24A 109.7 . . ?
C42 N24 H24B 109.7 . . ?
Ni2 N24 H24B 109.7 . . ?
H24A N24 H24B 108.2 . . ?
C43 N25 Ni2 110.8(3) . . ?
C43 N25 H25A 109.5 . . ?
Ni2 N25 H25A 109.5 . . ?
C43 N25 H25B 109.5 . . ?
Ni2 N25 H25B 109.5 . . ?
H25A N25 H25B 108.1 . . ?
C48 N26 Ni2 105.2(3) . . ?
C48 N26 H26C 110.7 . . ?
Ni2 N26 H26C 110.7 . . ?
C48 N26 H26D 110.7 . . ?
Ni2 N26 H26D 110.7 . . ?
H26C N26 H26D 108.8 . . ?
C49 N27 Ni3 104.0(2) . . ?
C49 N27 H27C 111.0 . . ?
Ni3 N27 H27C 111.0 . . ?
C49 N27 H27D 111.0 . . ?
Ni3 N27 H27D 111.0 . . ?
H27C N27 H27D 109.0 . . ?
C54 N28 Ni3 105.7(2) . . ?
C54 N28 H28C 110.6 . . ?
Ni3 N28 H28C 110.6 . . ?
C54 N28 H28D 110.6 . . ?
Ni3 N28 H28D 110.6 . . ?
H28C N28 H28D 108.7 . . ?
C55 N29 Ni3 104.4(3) . . ?
C55 N29 H29C 110.9 . . ?
Ni3 N29 H29C 110.9 . . ?
C55 N29 H29D 110.9 . . ?
Ni3 N29 H29D 110.9 . . ?
H29C N29 H29D 108.9 . . ?
C60 N30 Ni3 107.0(3) . . ?
C60 N30 H30A 110.3 . . ?
Ni3 N30 H30A 110.3 . . ?
C60 N30 H30B 110.3 . . ?
Ni3 N30 H30B 110.3 . . ?
H30A N30 H30B 108.6 . . ?
N17 Ni1 N14 87.4(2) 1_545 . ?
N17 Ni1 N21 63.3(2) 1_545 . ?
N14 Ni1 N21 145.6(2) . . ?
N17 Ni1 N20 91.4(2) 1_545 . ?
N14 Ni1 N20 82.6(2) . . ?
N21 Ni1 N20 113.92(19) . . ?
N17 Ni1 N22 117.3(2) 1_545 . ?
N14 Ni1 N22 99.7(2) . . ?
N21 Ni1 N22 80.2(2) . . ?
N20 Ni1 N22 151.3(2) . . ?
N17 Ni1 N19 165.51(19) 1_545 . ?
N14 Ni1 N19 82.6(2) . . ?
N21 Ni1 N19 129.30(19) . . ?
N20 Ni1 N19 77.0(2) . . ?
N22 Ni1 N19 74.9(2) . . ?
N24 Ni2 N26 172.0(2) . . ?
N24 Ni2 N25 103.9(2) . . ?
N26 Ni2 N25 82.7(2) . . ?
N24 Ni2 N23 80.43(19) . . ?
N26 Ni2 N23 92.6(2) . . ?
N25 Ni2 N23 173.6(3) . . ?
N24 Ni2 N16 72.74(19) . . ?
N26 Ni2 N16 103.2(2) . . ?
N25 Ni2 N16 88.9(2) . . ?
N23 Ni2 N16 87.96(18) . . ?
N24 Ni2 N15 98.2(2) . . ?
N26 Ni2 N15 85.1(2) . . ?
N25 Ni2 N15 98.6(2) . . ?
N23 Ni2 N15 85.29(18) . . ?
N16 Ni2 N15 169.51(19) . . ?
N27 Ni3 N13 81.9(2) . . ?
N27 Ni3 N18 92.0(2) . 1_545 ?
N13 Ni3 N18 94.0(2) . 1_545 ?
N27 Ni3 N29 155.31(18) . . ?
N13 Ni3 N29 98.9(2) . . ?
N18 Ni3 N29 63.3(2) 1_545 . ?
N27 Ni3 N28 82.51(18) . . ?
N13 Ni3 N28 71.3(2) . . ?
N18 Ni3 N28 164.9(2) 1_545 . ?
N29 Ni3 N28 121.33(19) . . ?
N27 Ni3 N30 113.4(2) . . ?
N13 Ni3 N30 146.21(18) . . ?
N18 Ni3 N30 114.4(2) 1_545 . ?
N29 Ni3 N30 79.5(2) . . ?
N28 Ni3 N30 80.67(18) . . ?
H1C O1 H1D 109.4 . . ?
H2C O2 H2B 109.5 . . ?
H3B O3 H3C 109.4 . . ?
H4E O4 H4B 109.3 . . ?
H5C O5 H5D 109.4 . . ?
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 1.343(8) . ?
B1 N4 1.488(7) . ?
B1 N6 1.540(9) . ?
B1 H11B 0.9800 . ?
B2 N10 1.562(7) . ?
B2 N12 1.589(8) . ?
B2 N8 1.728(8) . ?
B2 H22E 0.9800 . ?
C1 C2 1.351(9) . ?
C1 N1 1.490(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.433(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.419(7) . ?
C3 H3 0.9300 . ?
C4 N3 1.368(7) . ?
C4 C5 1.372(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(10) . ?
C5 H5 0.9300 . ?
C6 N4 1.260(7) . ?
C6 H6 0.9300 . ?
C7 N5 1.339(8) . ?
C7 C8 1.340(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(9) . ?
C8 H8 0.9300 . ?
C9 N6 1.305(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(9) . ?
C10 N7 1.432(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.440(8) . ?
C11 H11 0.9300 . ?
C12 N8 1.248(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(8) . ?
C13 N9 1.470(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.325(9) . ?
C14 H14 0.9300 . ?
C15 N10 1.404(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.424(9) . ?
C16 N11 1.459(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.456(8) . ?
C17 H17 0.9300 . ?
C18 N12 1.382(7) . ?
C18 H18 0.9300 . ?
C19 N13 1.114(7) . ?
C19 Fe1 1.919(8) . ?
C20 N14 1.079(6) . ?
C20 Fe1 2.085(6) . ?
C21 N15 1.132(7) . ?
C21 Fe1 2.064(7) . ?
C22 N16 1.143(7) . ?
C22 Fe2 1.860(7) . ?
C23 N17 1.193(8) . ?
C23 Fe2 1.953(8) . ?
C24 N18 1.229(5) . ?
C24 Fe2 1.826(5) . ?
C25 N19 1.452(8) . ?
C25 C30 1.501(11) . ?
C25 C26 1.552(10) . ?
C25 H25 0.9800 . ?
C26 C27 1.468(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.532(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.447(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.539(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N20 1.466(8) . ?
C30 H30 0.9800 . ?
C31 N21 1.467(8) . ?
C31 C36 1.579(9) . ?
C31 C32 1.629(10) . ?
C31 H31 0.9800 . ?
C32 C33 1.565(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.539(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.482(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.531(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N22 1.433(8) . ?
C36 H36 0.9800 . ?
C37 N23 1.469(6) . ?
C37 C38 1.493(7) . ?
C37 C42 1.577(9) . ?
C37 H37 0.9800 . ?
C38 C39 1.545(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.551(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.492(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.491(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N24 1.479(5) . ?
C42 H42 0.9800 . ?
C43 N25 1.457(6) . ?
C43 C44 1.527(7) . ?
C43 C48 1.548(8) . ?
C43 H43 0.9800 . ?
C44 C45 1.499(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.520(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.518(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.566(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N26 1.482(6) . ?
C48 H48 0.9800 . ?
C49 N27 1.484(6) . ?
C49 C50 1.547(8) . ?
C49 C54 1.553(9) . ?
C49 H49 0.9800 . ?
C50 C51 1.544(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.483(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.473(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.519(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 N28 1.465(6) . ?
C54 H54 0.9800 . ?
C55 N29 1.468(7) . ?
C55 C60 1.480(11) . ?
C55 C56 1.590(9) . ?
C55 H55 0.9800 . ?
C56 C57 1.550(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.467(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.462(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.485(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N30 1.463(7) . ?
C60 H60 0.9800 . ?
Cl1 O14 1.336(4) . ?
Cl1 O12 1.390(6) . ?
Cl1 O11 1.445(4) . ?
Cl1 O13 1.454(4) . ?
Cl2 O24 1.309(4) . ?
Cl2 O22 1.390(4) . ?
Cl2 O21 1.403(4) . ?
Cl2 O23 1.455(4) . ?
Cl3 O33 1.304(5) . ?
Cl3 O32 1.336(4) . ?
Cl3 O34 1.361(4) . ?
Cl3 O31 1.439(5) . ?
Cl4 O41 1.338(5) . ?
Cl4 O43 1.338(4) . ?
Cl4 O42 1.364(4) . ?
Cl4 O44 1.431(4) . ?
Fe1 N1 1.845(6) . ?
Fe1 N5 1.886(7) . ?
Fe1 N3 1.990(5) . ?
Fe2 N9 1.880(5) . ?
Fe2 N11 2.093(5) . ?
Fe2 N7 2.141(7) . ?
N1 N2 1.427(7) . ?
N3 N4 1.381(8) . ?
N5 N6 1.442(7) . ?
N7 N8 1.421(8) . ?
N9 N10 1.419(7) . ?
N11 N12 1.413(7) . ?
N13 Ni3 2.108(7) . ?
N14 Ni1 2.041(5) . ?
N15 Ni2 2.166(6) . ?
N16 Ni2 2.136(5) . ?
N17 Ni1 2.007(6) 1_565 ?
N18 Ni3 2.110(5) 1_565 ?
N19 Ni1 2.410(5) . ?
N19 H19A 0.9000 . ?
N19 H19B 0.9000 . ?
N20 Ni1 2.130(5) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
N21 Ni1 2.078(5) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N22 Ni1 2.164(5) . ?
N22 H22A 0.9000 . ?
N22 H22B 0.9000 . ?
N23 Ni2 2.134(5) . ?
N23 H23A 0.9000 . ?
N23 H23B 0.9000 . ?
N24 Ni2 2.085(5) . ?
N24 H24A 0.9000 . ?
N24 H24B 0.9000 . ?
N25 Ni2 2.120(5) . ?
N25 H25A 0.9000 . ?
N25 H25B 0.9000 . ?
N26 Ni2 2.117(5) . ?
N26 H26C 0.9000 . ?
N26 H26D 0.9000 . ?
N27 Ni3 2.095(5) . ?
N27 H27C 0.9000 . ?
N27 H27D 0.9000 . ?
N28 Ni3 2.239(4) . ?
N28 H28C 0.9000 . ?
N28 H28D 0.9000 . ?
N29 Ni3 2.139(5) . ?
N29 H29C 0.9000 . ?
N29 H29D 0.9000 . ?
N30 Ni3 2.350(5) . ?
N30 H30A 0.9000 . ?
N30 H30B 0.9000 . ?
Ni1 N17 2.007(6) 1_545 ?
Ni3 N18 2.110(5) 1_545 ?
O1 H1C 0.8511 . ?
O1 H1D 0.8510 . ?
O2 H2C 0.8513 . ?
O2 H2B 0.8510 . ?
O3 H3B 0.8495 . ?
O3 H3C 0.8512 . ?
O4 H4E 0.8505 . ?
O4 H4B 0.8506 . ?
O5 H5C 0.8511 . ?
O5 H5D 0.8517 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -22.4(8) . . . . ?
C1 C2 C3 N2 18.4(7) . . . . ?
N3 C4 C5 C6 -13.7(7) . . . . ?
C4 C5 C6 N4 18.8(8) . . . . ?
N5 C7 C8 C9 -8.0(8) . . . . ?
C7 C8 C9 N6 4.8(8) . . . . ?
N7 C10 C11 C12 -3.2(7) . . . . ?
C10 C11 C12 N8 1.1(7) . . . . ?
N9 C13 C14 C15 5.2(9) . . . . ?
C13 C14 C15 N10 -4.6(9) . . . . ?
N11 C16 C17 C18 -32.0(8) . . . . ?
C16 C17 C18 N12 30.3(9) . . . . ?
N19 C25 C26 C27 173.1(5) . . . . ?
C30 C25 C26 C27 62.9(8) . . . . ?
C25 C26 C27 C28 -59.5(6) . . . . ?
C26 C27 C28 C29 67.1(7) . . . . ?
C27 C28 C29 C30 -61.1(7) . . . . ?
N19 C25 C30 N20 69.1(7) . . . . ?
C26 C25 C30 N20 178.9(5) . . . . ?
N19 C25 C30 C29 -163.5(5) . . . . ?
C26 C25 C30 C29 -53.7(8) . . . . ?
C28 C29 C30 N20 174.4(5) . . . . ?
C28 C29 C30 C25 48.7(7) . . . . ?
N21 C31 C32 C33 166.2(4) . . . . ?
C36 C31 C32 C33 56.5(7) . . . . ?
C31 C32 C33 C34 -51.4(7) . . . . ?
C32 C33 C34 C35 56.7(8) . . . . ?
C33 C34 C35 C36 -63.9(6) . . . . ?
C34 C35 C36 N22 -171.6(4) . . . . ?
C34 C35 C36 C31 74.4(7) . . . . ?
N21 C31 C36 N22 61.9(7) . . . . ?
C32 C31 C36 N22 171.9(5) . . . . ?
N21 C31 C36 C35 178.8(5) . . . . ?
C32 C31 C36 C35 -71.3(8) . . . . ?
N23 C37 C38 C39 179.0(5) . . . . ?
C42 C37 C38 C39 56.3(7) . . . . ?
C37 C38 C39 C40 -56.1(7) . . . . ?
C38 C39 C40 C41 61.0(6) . . . . ?
C39 C40 C41 C42 -63.8(7) . . . . ?
C40 C41 C42 N24 178.8(5) . . . . ?
C40 C41 C42 C37 60.5(7) . . . . ?
N23 C37 C42 N24 51.2(5) . . . . ?
C38 C37 C42 N24 175.9(5) . . . . ?
N23 C37 C42 C41 176.1(4) . . . . ?
C38 C37 C42 C41 -59.2(7) . . . . ?
N25 C43 C44 C45 171.8(5) . . . . ?
C48 C43 C44 C45 42.3(8) . . . . ?
C43 C44 C45 C46 -56.3(7) . . . . ?
C44 C45 C46 C47 67.6(6) . . . . ?
C45 C46 C47 C48 -62.5(7) . . . . ?
N25 C43 C48 N26 55.3(5) . . . . ?
C44 C43 C48 N26 -166.3(5) . . . . ?
N25 C43 C48 C47 -177.9(4) . . . . ?
C44 C43 C48 C47 -39.5(8) . . . . ?
C46 C47 C48 N26 177.8(4) . . . . ?
C46 C47 C48 C43 49.6(7) . . . . ?
N27 C49 C50 C51 177.8(5) . . . . ?
C54 C49 C50 C51 62.9(6) . . . . ?
C49 C50 C51 C52 -60.7(7) . . . . ?
C50 C51 C52 C53 53.8(8) . . . . ?
C51 C52 C53 C54 -47.2(8) . . . . ?
C52 C53 C54 N28 -176.9(5) . . . . ?
C52 C53 C54 C49 56.2(8) . . . . ?
N27 C49 C54 N28 53.2(6) . . . . ?
C50 C49 C54 N28 169.2(5) . . . . ?
N27 C49 C54 C53 177.5(5) . . . . ?
C50 C49 C54 C53 -66.5(7) . . . . ?
N29 C55 C56 C57 -177.3(5) . . . . ?
C60 C55 C56 C57 55.7(6) . . . . ?
C55 C56 C57 C58 -67.6(6) . . . . ?
C56 C57 C58 C59 75.1(6) . . . . ?
C57 C58 C59 C60 -66.8(6) . . . . ?
N29 C55 C60 N30 62.3(6) . . . . ?
C56 C55 C60 N30 -178.3(4) . . . . ?
N29 C55 C60 C59 -174.7(5) . . . . ?
C56 C55 C60 C59 -55.2(7) . . . . ?
C58 C59 C60 N30 178.2(5) . . . . ?
C58 C59 C60 C55 59.9(7) . . . . ?
N15 C21 Fe1 N5 84(3) . . . . ?
N15 C21 Fe1 C19 -97(3) . . . . ?
N15 C21 Fe1 N3 169(3) . . . . ?
N15 C21 Fe1 C20 -4(3) . . . . ?
N14 C20 Fe1 N1 123.1(14) . . . . ?
N14 C20 Fe1 N5 -148.9(14) . . . . ?
N14 C20 Fe1 C19 37.0(14) . . . . ?
N14 C20 Fe1 C21 -57.0(14) . . . . ?
N16 C22 Fe2 C24 -179(3) . . . . ?
N16 C22 Fe2 N9 0(3) . . . . ?
N16 C22 Fe2 N7 88(3) . . . . ?
N17 C23 Fe2 C24 -45(3) . . . . ?
N17 C23 Fe2 C22 -132(3) . . . . ?
N17 C23 Fe2 N9 132(3) . . . . ?
C2 C1 N1 N2 17.2(7) . . . . ?
C2 C1 N1 Fe1 171.1(4) . . . . ?
N5 Fe1 N1 N2 35.9(5) . . . . ?
C19 Fe1 N1 N2 -144.1(5) . . . . ?
C20 Fe1 N1 N2 123.3(5) . . . . ?
N5 Fe1 N1 C1 -111.7(5) . . . . ?
C19 Fe1 N1 C1 68.3(5) . . . . ?
C20 Fe1 N1 C1 -24.3(5) . . . . ?
N4 B1 N2 C3 -138.0(6) . . . . ?
N6 B1 N2 C3 97.9(8) . . . . ?
N4 B1 N2 N1 54.8(7) . . . . ?
N6 B1 N2 N1 -69.3(5) . . . . ?
C2 C3 N2 B1 -176.2(6) . . . . ?
C2 C3 N2 N1 -9.1(6) . . . . ?
C1 N1 N2 B1 167.6(5) . . . . ?
Fe1 N1 N2 B1 12.0(7) . . . . ?
C1 N1 N2 C3 -3.7(6) . . . . ?
Fe1 N1 N2 C3 -159.3(4) . . . . ?
C5 C4 N3 N4 4.5(6) . . . . ?
C5 C4 N3 Fe1 162.1(4) . . . . ?
N1 Fe1 N3 C4 -103.8(6) . . . . ?
N5 Fe1 N3 C4 167.8(6) . . . . ?
C19 Fe1 N3 C4 -18.1(5) . . . . ?
N1 Fe1 N3 N4 49.8(6) . . . . ?
N5 Fe1 N3 N4 -38.6(6) . . . . ?
C19 Fe1 N3 N4 135.5(6) . . . . ?
C5 C6 N4 N3 -17.7(7) . . . . ?
C5 C6 N4 B1 -148.5(6) . . . . ?
C4 N3 N4 C6 7.8(6) . . . . ?
Fe1 N3 N4 C6 -152.4(4) . . . . ?
C4 N3 N4 B1 146.8(4) . . . . ?
Fe1 N3 N4 B1 -13.5(8) . . . . ?
N2 B1 N4 C6 79.1(8) . . . . ?
N6 B1 N4 C6 -149.6(5) . . . . ?
N2 B1 N4 N3 -52.7(7) . . . . ?
N6 B1 N4 N3 78.6(5) . . . . ?
C8 C7 N5 N6 7.8(6) . . . . ?
C8 C7 N5 Fe1 -171.1(4) . . . . ?
N3 Fe1 N5 N6 37.1(5) . . . . ?
C21 Fe1 N5 N6 123.8(5) . . . . ?
C20 Fe1 N5 N6 -137.1(5) . . . . ?
C8 C9 N6 N5 0.6(5) . . . . ?
C8 C9 N6 B1 151.9(5) . . . . ?
C7 N5 N6 C9 -5.7(6) . . . . ?
Fe1 N5 N6 C9 173.3(3) . . . . ?
C7 N5 N6 B1 -166.6(5) . . . . ?
Fe1 N5 N6 B1 12.4(6) . . . . ?
N2 B1 N6 C9 -94.4(7) . . . . ?
N4 B1 N6 C9 129.1(5) . . . . ?
N2 B1 N6 N5 56.9(6) . . . . ?
N4 B1 N6 N5 -79.6(4) . . . . ?
C11 C10 N7 N8 3.9(5) . . . . ?
C11 C10 N7 Fe2 172.1(4) . . . . ?
C24 Fe2 N7 N8 128.9(5) . . . . ?
C22 Fe2 N7 N8 -144.5(5) . . . . ?
N9 Fe2 N7 N8 -48.5(5) . . . . ?
N11 Fe2 N7 N8 40.7(5) . . . . ?
C24 Fe2 N7 C10 -37.3(6) . . . . ?
N9 Fe2 N7 C10 145.3(6) . . . . ?
N11 Fe2 N7 C10 -125.5(6) . . . . ?
C11 C12 N8 N7 1.6(5) . . . . ?
C11 C12 N8 B2 176.3(4) . . . . ?
Fe2 N7 N8 C12 -174.0(3) . . . . ?
C10 N7 N8 B2 -179.2(3) . . . . ?
Fe2 N7 N8 B2 10.2(6) . . . . ?
N10 B2 N8 C12 -130.9(5) . . . . ?
N12 B2 N8 C12 118.2(5) . . . . ?
N10 B2 N8 N7 44.0(5) . . . . ?
C14 C13 N9 N10 -2.8(5) . . . . ?
C14 C13 N9 Fe2 -179.1(4) . . . . ?
C22 Fe2 N9 N10 132.9(5) . . . . ?
C23 Fe2 N9 N10 -133.2(5) . . . . ?
N7 Fe2 N9 N10 47.8(5) . . . . ?
C22 Fe2 N9 C13 -51.4(5) . . . . ?
C23 Fe2 N9 C13 42.5(4) . . . . ?
N11 Fe2 N9 C13 136.5(5) . . . . ?
N7 Fe2 N9 C13 -136.5(5) . . . . ?
C14 C15 N10 N9 1.5(6) . . . . ?
C14 C15 N10 B2 -171.5(5) . . . . ?
C13 N9 N10 C15 0.9(6) . . . . ?
Fe2 N9 N10 C15 177.5(3) . . . . ?
C13 N9 N10 B2 174.6(4) . . . . ?
Fe2 N9 N10 B2 -8.8(7) . . . . ?
N12 B2 N10 C15 -123.2(5) . . . . ?
N8 B2 N10 C15 124.4(5) . . . . ?
N12 B2 N10 N9 63.7(5) . . . . ?
N8 B2 N10 N9 -48.6(5) . . . . ?
C17 C16 N11 N12 20.8(5) . . . . ?
C17 C16 N11 Fe2 -166.7(4) . . . . ?
C24 Fe2 N11 N12 -141.8(4) . . . . ?
N9 Fe2 N11 N12 39.6(5) . . . . ?
C23 Fe2 N11 N12 129.6(4) . . . . ?
N7 Fe2 N11 N12 -49.6(4) . . . . ?
C24 Fe2 N11 C16 45.7(5) . . . . ?
N9 Fe2 N11 C16 -132.9(4) . . . . ?
C23 Fe2 N11 C16 -43.0(4) . . . . ?
N7 Fe2 N11 C16 137.9(4) . . . . ?
C17 C18 N12 N11 -10.6(5) . . . . ?
C17 C18 N12 B2 162.5(4) . . . . ?
C16 N11 N12 C18 -7.3(6) . . . . ?
Fe2 N11 N12 C18 179.3(3) . . . . ?
C16 N11 N12 B2 179.1(5) . . . . ?
Fe2 N11 N12 B2 5.7(6) . . . . ?
N10 B2 N12 C18 126.7(5) . . . . ?
N8 B2 N12 C18 -112.1(5) . . . . ?
N10 B2 N12 N11 -61.0(5) . . . . ?
N8 B2 N12 N11 60.2(5) . . . . ?
Fe1 C21 N15 Ni2 -129(3) . . . . ?
Fe2 C22 N16 Ni2 -64(4) . . . . ?
Fe2 C23 N17 Ni1 -100(3) . . . 1_565 ?
C30 C25 N19 Ni1 -53.0(5) . . . . ?
C26 C25 N19 Ni1 -170.9(4) . . . . ?
C25 C30 N20 Ni1 -44.3(6) . . . . ?
C29 C30 N20 Ni1 -169.2(4) . . . . ?
C42 C37 N23 Ni2 -30.6(5) . . . . ?
C41 C42 N24 Ni2 -167.0(5) . . . . ?
C37 C42 N24 Ni2 -48.2(4) . . . . ?
C44 C43 N25 Ni2 -174.8(4) . . . . ?
C48 C43 N25 Ni2 -40.5(4) . . . . ?
C43 C48 N26 Ni2 -40.6(5) . . . . ?
C47 C48 N26 Ni2 -168.6(4) . . . . ?
C50 C49 N27 Ni3 -165.6(4) . . . . ?
C54 C49 N27 Ni3 -54.3(5) . . . . ?
C53 C54 N28 Ni3 -151.5(4) . . . . ?
C49 C54 N28 Ni3 -22.5(5) . . . . ?
C60 C55 N29 Ni3 -47.7(5) . . . . ?
C56 C55 N29 Ni3 -167.1(4) . . . . ?
C55 C60 N30 Ni3 -39.6(4) . . . . ?
C59 C60 N30 Ni3 -165.8(4) . . . . ?
C31 N21 Ni1 N17 146.1(3) . . . 1_545 ?
C31 N21 Ni1 N14 111.5(4) . . . . ?
C31 N21 Ni1 N20 -135.1(3) . . . . ?
C31 N21 Ni1 N22 18.6(3) . . . . ?
C31 N21 Ni1 N19 -42.5(4) . . . . ?
C30 N20 Ni1 N17 -162.2(3) . . . 1_545 ?
C30 N20 Ni1 N14 -75.0(3) . . . . ?
C30 N20 Ni1 N21 136.6(3) . . . . ?
C30 N20 Ni1 N22 21.5(5) . . . . ?
C30 N20 Ni1 N19 9.1(3) . . . . ?
C36 N22 Ni1 N17 -36.3(3) . . . 1_545 ?
C36 N22 Ni1 N14 -128.4(3) . . . . ?
C36 N22 Ni1 N21 16.7(3) . . . . ?
C36 N22 Ni1 N20 139.5(3) . . . . ?
C36 N22 Ni1 N19 152.1(3) . . . . ?
C25 N19 Ni1 N17 62.9(8) . . . 1_545 ?
C25 N19 Ni1 N14 109.7(3) . . . . ?
C25 N19 Ni1 N21 -84.8(3) . . . . ?
C25 N19 Ni1 N20 25.6(3) . . . . ?
C25 N19 Ni1 N22 -148.2(3) . . . . ?
C42 N24 Ni2 N25 -159.3(3) . . . . ?
C42 N24 Ni2 N23 25.5(3) . . . . ?
C42 N24 Ni2 N16 116.3(3) . . . . ?
C42 N24 Ni2 N15 -58.3(3) . . . . ?
C48 N26 Ni2 N25 12.6(3) . . . . ?
C48 N26 Ni2 N23 -171.8(3) . . . . ?
C48 N26 Ni2 N16 99.7(3) . . . . ?
C48 N26 Ni2 N15 -86.7(3) . . . . ?
C43 N25 Ni2 N24 -158.4(3) . . . . ?
C43 N25 Ni2 N26 17.0(3) . . . . ?
C43 N25 Ni2 N16 -86.5(3) . . . . ?
C43 N25 Ni2 N15 100.9(4) . . . . ?
C37 N23 Ni2 N24 4.1(3) . . . . ?
C37 N23 Ni2 N26 -171.9(3) . . . . ?
C37 N23 Ni2 N16 -68.7(3) . . . . ?
C37 N23 Ni2 N15 103.2(3) . . . . ?
C22 N16 Ni2 N24 -17.9(15) . . . . ?
C22 N16 Ni2 N26 154.9(15) . . . . ?
C22 N16 Ni2 N25 -122.8(16) . . . . ?
C22 N16 Ni2 N23 62.7(16) . . . . ?
C22 N16 Ni2 N15 13(3) . . . . ?
C21 N15 Ni2 N24 -138.7(7) . . . . ?
C21 N15 Ni2 N26 48.7(7) . . . . ?
C21 N15 Ni2 N25 -33.2(7) . . . . ?
C21 N15 Ni2 N23 141.7(7) . . . . ?
C21 N15 Ni2 N16 -168.2(8) . . . . ?
C49 N27 Ni3 N13 104.9(3) . . . . ?
C49 N27 Ni3 N18 -161.3(3) . . . 1_545 ?
C49 N27 Ni3 N29 -161.3(5) . . . . ?
C49 N27 Ni3 N28 32.8(3) . . . . ?
C49 N27 Ni3 N30 -43.6(3) . . . . ?
C19 N13 Ni3 N27 -3.5(15) . . . . ?
C19 N13 Ni3 N18 -94.9(15) . . . 1_545 ?
C19 N13 Ni3 N29 -158.6(15) . . . . ?
C19 N13 Ni3 N28 81.3(15) . . . . ?
C19 N13 Ni3 N30 117.0(15) . . . . ?
C55 N29 Ni3 N27 138.4(4) . . . . ?
C55 N29 Ni3 N13 -131.7(3) . . . . ?
C55 N29 Ni3 N18 138.3(4) . . . 1_545 ?
C55 N29 Ni3 N28 -58.1(4) . . . . ?
C55 N29 Ni3 N30 14.1(3) . . . . ?
C54 N28 Ni3 N27 -5.8(3) . . . . ?
C54 N28 Ni3 N13 -89.7(3) . . . . ?
C54 N28 Ni3 N18 -75.1(9) . . . 1_545 ?
C54 N28 Ni3 N29 -178.9(3) . . . . ?
C54 N28 Ni3 N30 109.5(3) . . . . ?
C60 N30 Ni3 N27 -142.6(3) . . . . ?
C60 N30 Ni3 N13 105.8(4) . . . . ?
C60 N30 Ni3 N18 -38.8(3) . . . 1_545 ?
C60 N30 Ni3 N29 15.3(3) . . . . ?
C60 N30 Ni3 N28 139.8(3) . . . . ?
