#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/10/4121072.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_4121072
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Yuan Wu'
'Dan Li'
_publ_section_title
;
 Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to
 Cage Transformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16062
_journal_page_last               16065
_journal_paper_doi               10.1021/ja4092984
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C312 H336 N72 Ni14 O24'
_chemical_formula_weight         6300.47
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.9825(2)
_cell_length_b                   26.9825(2)
_cell_length_c                   24.9570(3)
_cell_measurement_temperature    100(2)
_cell_volume                     18170.1(3)
_computing_cell_refinement
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 24-10-2012 CrysAlis171 .NET)
(compiled Oct 24 21:31:26 2012)
;
_computing_data_collection
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 24-10-2012 CrysAlis171 .NET)
(compiled Oct 24 21:31:26 2012)
;
_computing_data_reduction
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 24-10-2012 CrysAlis171 .NET)
(compiled Oct 24 21:31:26 2012)
;
_computing_molecular_graphics    Olex-2
_computing_publication_material  Olex-2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32566
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 24-10-2012 CrysAlis171 .NET)
(compiled Oct 24 21:31:26 2012)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block-like
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13814
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1230P)²+12.3643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                10650
_reflns_number_total             13814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4092984_si_002_8.cif
_cod_data_source_block           12
_cod_database_code               4121072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-y, -x, -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
C1 C 0.8038(2) 0.5060(3) 0.1759(2) 0.0603(15) Uani 1 1 d .
H1 H 0.8214 0.5234 0.2018 0.072 Uiso 1 1 calc R
C2 C 0.7640(2) 0.4466(3) 0.1362(2) 0.078(2) Uani 1 1 d .
C3 C 0.7414(3) 0.3971(3) 0.1263(3) 0.089(2) Uani 1 1 d .
H3A H 0.7185 0.3993 0.0970 0.134 Uiso 1 1 calc R
H3B H 0.7242 0.3863 0.1579 0.134 Uiso 1 1 calc R
H3C H 0.7670 0.3737 0.1176 0.134 Uiso 1 1 calc R
C4 C 0.7667(2) 0.4867(3) 0.1039(2) 0.0708(18) Uani 1 1 d .
C5 C 0.7482(2) 0.4980(4) 0.0500(2) 0.0785(19) Uani 1 1 d .
H5 H 0.7297 0.4748 0.0311 0.094 Uiso 1 1 calc R
C6 C 0.7378(3) 0.5503(3) -0.0245(3) 0.091(2) Uani 1 1 d .
H6A H 0.7376 0.5858 -0.0305 0.109 Uiso 1 1 calc R
H6B H 0.7038 0.5386 -0.0262 0.109 Uiso 1 1 calc R
C7 C 0.7681(3) 0.5252(4) -0.0688(3) 0.094(3) Uani 1 1 d .
C8 C 0.8042(3) 0.5508(4) -0.0968(3) 0.093(2) Uani 1 1 d .
H8 H 0.8110 0.5837 -0.0883 0.112 Uiso 1 1 calc R
C9 C 0.8306(4) 0.5271(4) -0.1383(3) 0.098(3) Uani 1 1 d .
H9 H 0.8545 0.5445 -0.1575 0.118 Uiso 1 1 calc R
C10 C 0.8213(4) 0.4795(4) -0.1502(3) 0.108(3) Uani 1 1 d .
C11 C 0.7850(4) 0.4526(4) -0.1219(3) 0.108(3) Uani 1 1 d .
H11 H 0.7784 0.4196 -0.1302 0.130 Uiso 1 1 calc R
C12 C 0.7603(4) 0.4757(4) -0.0830(3) 0.104(3) Uani 1 1 d .
H12 H 0.7365 0.4578 -0.0642 0.125 Uiso 1 1 calc R
C13 C 0.8435(12) 0.4042(7) -0.1977(7) 0.315(17) Uani 1 1 d .
H13A H 0.8576 0.3950 -0.2316 0.472 Uiso 1 1 calc R
H13B H 0.8087 0.3968 -0.1978 0.472 Uiso 1 1 calc R
H13C H 0.8595 0.3860 -0.1696 0.472 Uiso 1 1 calc R
C14 C 0.9031(2) 0.5325(2) 0.06106(19) 0.0515(13) Uani 1 1 d .
H14 H 0.9015 0.5071 0.0862 0.062 Uiso 1 1 calc R
C15 C 0.9304(2) 0.5790(2) -0.0032(2) 0.0539(12) Uani 1 1 d .
C16 C 0.9614(2) 0.5993(2) -0.0481(2) 0.0620(15) Uani 1 1 d .
H16A H 0.9844 0.6231 -0.0342 0.093 Uiso 1 1 calc R
H16B H 0.9403 0.6149 -0.0741 0.093 Uiso 1 1 calc R
H16C H 0.9793 0.5727 -0.0649 0.093 Uiso 1 1 calc R
C17 C 0.8841(2) 0.5950(2) 0.01270(19) 0.0548(13) Uani 1 1 d .
C18 C 0.8539(2) 0.6354(2) -0.0027(2) 0.0637(15) Uani 1 1 d .
H18 H 0.8641 0.6567 -0.0299 0.076 Uiso 1 1 calc R
C19 C 0.7802(3) 0.6851(3) 0.0082(3) 0.094(3) Uani 1 1 d .
H19A H 0.7767 0.7052 0.0402 0.112 Uiso 1 1 calc R
H19B H 0.7476 0.6726 -0.0011 0.112 Uiso 1 1 calc R
C20 C 0.7982(3) 0.7179(4) -0.0370(3) 0.092(3) Uani 1 1 d .
C21 C 0.8302(4) 0.7557(4) -0.0289(4) 0.104(3) Uani 1 1 d .
H21 H 0.8416 0.7619 0.0056 0.125 Uiso 1 1 calc R
C22 C 0.8468(4) 0.7860(4) -0.0717(5) 0.126(4) Uani 1 1 d .
H22 H 0.8678 0.8127 -0.0653 0.151 Uiso 1 1 calc R
C23 C 0.8313(6) 0.7752(5) -0.1219(5) 0.139(5) Uani 1 1 d .
C24 C 0.8004(4) 0.7369(4) -0.1318(4) 0.110(3) Uani 1 1 d .
H24 H 0.7910 0.7298 -0.1668 0.132 Uiso 1 1 calc R
C25 C 0.7826(3) 0.7082(4) -0.0898(3) 0.105(3) Uani 1 1 d .
H25 H 0.7604 0.6826 -0.0965 0.126 Uiso 1 1 calc R
C26 C 0.8782(7) 0.8401(9) -0.1596(8) 0.275(16) Uani 1 1 d .
H26A H 0.9066 0.8290 -0.1397 0.413 Uiso 1 1 calc R
H26B H 0.8624 0.8666 -0.1405 0.413 Uiso 1 1 calc R
H26C H 0.8886 0.8517 -0.1942 0.413 Uiso 1 1 calc R
C27 C 0.8721(3) 0.6419(2) 0.1622(2) 0.0608(16) Uani 1 1 d .
H27 H 0.9023 0.6285 0.1516 0.073 Uiso 1 1 calc R
C28 C 0.8189(3) 0.6866(3) 0.2061(2) 0.0744(18) Uani 1 1 d .
C29 C 0.7965(3) 0.7231(3) 0.2441(3) 0.092(2) Uani 1 1 d .
H29A H 0.8020 0.7123 0.2802 0.138 Uiso 1 1 calc R
H29B H 0.7615 0.7255 0.2375 0.138 Uiso 1 1 calc R
H29C H 0.8116 0.7550 0.2389 0.138 Uiso 1 1 calc R
C30 C 0.7955(2) 0.6584(3) 0.1671(2) 0.0710(18) Uani 1 1 d .
C31 C 0.7451(3) 0.6513(3) 0.1517(3) 0.086(2) Uani 1 1 d .
H31 H 0.7198 0.6677 0.1698 0.103 Uiso 1 1 calc R
C32 C 0.6840(3) 0.6114(4) 0.0981(3) 0.110(3) Uani 1 1 d .
H32A H 0.6817 0.5762 0.0911 0.132 Uiso 1 1 calc R
H32B H 0.6774 0.6282 0.0644 0.132 Uiso 1 1 calc R
C33 C 0.6443(3) 0.6243(4) 0.1345(3) 0.104(3) Uani 1 1 d .
C34 C 0.6348(4) 0.6003(4) 0.1815(4) 0.131(4) Uani 1 1 d .
H34 H 0.6536 0.5724 0.1897 0.157 Uiso 1 1 calc R
C35 C 0.5989(4) 0.6150(4) 0.2175(4) 0.125(4) Uani 1 1 d .
H35 H 0.5967 0.6001 0.2511 0.150 Uiso 1 1 calc R
C36 C 0.5670(3) 0.6511(3) 0.2036(3) 0.091(2) Uani 1 1 d .
C37 C 0.5738(3) 0.6743(4) 0.1548(3) 0.105(3) Uani 1 1 d .
H37 H 0.5517 0.6988 0.1439 0.126 Uiso 1 1 calc R
C38 C 0.6116(3) 0.6620(3) 0.1230(3) 0.094(3) Uani 1 1 d .
H38 H 0.6162 0.6798 0.0915 0.113 Uiso 1 1 calc R
C39 C 0.4950(4) 0.6984(5) 0.2231(5) 0.154(5) Uani 1 1 d .
H39A H 0.5116 0.7255 0.2058 0.231 Uiso 1 1 calc R
H39B H 0.4773 0.7105 0.2538 0.231 Uiso 1 1 calc R
H39C H 0.4721 0.6835 0.1985 0.231 Uiso 1 1 calc R
C40 C 0.9981(3) 0.6909(2) 0.3265(2) 0.0627(15) Uani 1 1 d .
H40 H 0.9869 0.6594 0.3357 0.075 Uiso 1 1 calc R
C41 C 1.0032(3) 0.7615(2) 0.2862(2) 0.0723(18) Uani 1 1 d .
C42 C 0.9905(3) 0.8044(2) 0.2511(3) 0.089(2) Uani 1 1 d .
H42A H 1.0034 0.7987 0.2158 0.134 Uiso 1 1 calc R
H42B H 1.0048 0.8341 0.2656 0.134 Uiso 1 1 calc R
H42C H 0.9551 0.8079 0.2493 0.134 Uiso 1 1 calc R
C43 C 1.0399(3) 0.7571(2) 0.3247(3) 0.0746(18) Uani 1 1 d .
C44 C 1.0787(3) 0.7900(3) 0.3439(3) 0.083(2) Uani 1 1 d .
H44 H 1.0821 0.8219 0.3302 0.099 Uiso 1 1 calc R
C45 C 1.1465(4) 0.8080(3) 0.4018(4) 0.110(3) Uani 1 1 d .
H45A H 1.1308 0.8397 0.4086 0.132 Uiso 1 1 calc R
H45B H 1.1590 0.7956 0.4357 0.132 Uiso 1 1 calc R
C46 C 1.1884(4) 0.8156(4) 0.3654(3) 0.097(3) Uani 1 1 d .
C47 C 1.2283(4) 0.7842(4) 0.3663(3) 0.101(3) Uani 1 1 d .
H47 H 1.2296 0.7582 0.3908 0.121 Uiso 1 1 calc R
C48 C 1.2677(4) 0.7917(5) 0.3293(5) 0.134(4) Uani 1 1 d .
H48 H 1.2951 0.7708 0.3303 0.161 Uiso 1 1 calc R
C49 C 1.2661(8) 0.8299(9) 0.2915(5) 0.210(5) Uani 1 1 d .
C50 C 1.2259(7) 0.8594(8) 0.2944(5) 0.210(5) Uani 1 1 d .
H50 H 1.2243 0.8856 0.2703 0.252 Uiso 1 1 calc R
C51 C 1.1870(5) 0.8544(4) 0.3297(6) 0.140(4) Uani 1 1 d .
H51 H 1.1606 0.8766 0.3295 0.168 Uiso 1 1 calc R
C52 C 1.1390(3) 0.6382(2) 0.3147(2) 0.0624(15) Uani 1 1 d .
H52 H 1.1144 0.6393 0.2885 0.075 Uiso 1 1 calc R
C53 C 1.2079(2) 0.6203(3) 0.3550(2) 0.0667(16) Uani 1 1 d .
C54 C 1.2582(3) 0.6007(3) 0.3656(3) 0.093(3) Uani 1 1 d .
H54A H 1.2720 0.6172 0.3962 0.140 Uiso 1 1 calc R
H54B H 1.2788 0.6065 0.3349 0.140 Uiso 1 1 calc R
H54C H 1.2562 0.5658 0.3724 0.140 Uiso 1 1 calc R
C55 C 1.1786(3) 0.6498(3) 0.3869(2) 0.0699(17) Uani 1 1 d .
C56 C 1.1846(3) 0.6702(3) 0.4401(2) 0.0756(19) Uani 1 1 d .
H56 H 1.2143 0.6660 0.4585 0.091 Uiso 1 1 calc R
C57 C 1.1572(3) 0.7130(3) 0.5165(2) 0.085(2) Uani 1 1 d .
H57A H 1.1328 0.7386 0.5236 0.102 Uiso 1 1 calc R
H57B H 1.1897 0.7282 0.5185 0.102 Uiso 1 1 calc R
C58 C 1.1533(3) 0.6741(3) 0.5591(3) 0.085(2) Uani 1 1 d .
C59 C 1.1928(3) 0.6429(3) 0.5690(3) 0.091(2) Uani 1 1 d .
H59 H 1.2216 0.6462 0.5488 0.109 Uiso 1 1 calc R
C60 C 1.1904(4) 0.6059(4) 0.6095(3) 0.111(3) Uani 1 1 d .
H60 H 1.2167 0.5842 0.6150 0.133 Uiso 1 1 calc R
C61 C 1.1494(5) 0.6029(4) 0.6393(3) 0.104(3) Uani 1 1 d .
C62 C 1.1089(4) 0.6329(4) 0.6320(3) 0.101(3) Uani 1 1 d .
H62 H 1.0808 0.6294 0.6532 0.121 Uiso 1 1 calc R
C63 C 1.1110(3) 0.6702(3) 0.5905(3) 0.095(2) Uani 1 1 d .
H63 H 1.0843 0.6914 0.5848 0.114 Uiso 1 1 calc R
C64 C 1.1812(8) 0.5330(7) 0.6861(6) 0.210(5) Uani 1 1 d .
H64A H 1.1999 0.5306 0.6535 0.314 Uiso 1 1 calc R
H64B H 1.1684 0.5010 0.6955 0.314 Uiso 1 1 calc R
H64C H 1.2023 0.5449 0.7143 0.314 Uiso 1 1 calc R
C65 C 1.0481(2) 0.5904(2) 0.42861(19) 0.0547(14) Uani 1 1 d .
H65 H 1.0663 0.5735 0.4028 0.066 Uiso 1 1 calc R
C66 C 0.9965(2) 0.6055(2) 0.4932(2) 0.0630(14) Uani 1 1 d .
C67 C 0.9604(3) 0.5971(3) 0.5376(2) 0.082(2) Uani 1 1 d .
H67A H 0.9616 0.6245 0.5620 0.124 Uiso 1 1 calc R
H67B H 0.9688 0.5671 0.5562 0.124 Uiso 1 1 calc R
H67C H 0.9276 0.5943 0.5230 0.124 Uiso 1 1 calc R
C68 C 1.0199(3) 0.6485(2) 0.4770(2) 0.0692(17) Uani 1 1 d .
C69 C 1.0154(3) 0.6994(2) 0.4929(2) 0.0715(17) Uani 1 1 d .
H69 H 0.9935 0.7083 0.5201 0.086 Uiso 1 1 calc R
C70 C 1.0364(4) 0.7841(3) 0.4822(3) 0.101(3) Uani 1 1 d .
H70A H 1.0220 0.8004 0.4512 0.121 Uiso 1 1 calc R
H70B H 1.0694 0.7976 0.4871 0.121 Uiso 1 1 calc R
C71 C 1.0061(4) 0.7979(3) 0.5303(3) 0.087(2) Uani 1 1 d .
C72 C 1.0281(3) 0.8020(3) 0.5806(3) 0.091(2) Uani 1 1 d .
H72 H 1.0621 0.7973 0.5842 0.109 Uiso 1 1 calc R
C73 C 0.9995(3) 0.8130(3) 0.6253(3) 0.099(2) Uani 1 1 d .
H73 H 1.0144 0.8163 0.6588 0.118 Uiso 1 1 calc R
C74 C 0.9494(4) 0.8191(4) 0.6200(3) 0.109(3) Uani 1 1 d .
C75 C 0.9269(4) 0.8170(4) 0.5694(4) 0.107(3) Uani 1 1 d .
H75 H 0.8932 0.8230 0.5652 0.129 Uiso 1 1 calc R
C76 C 0.9565(4) 0.8056(3) 0.5259(3) 0.098(2) Uani 1 1 d .
H76 H 0.9419 0.8032 0.4922 0.117 Uiso 1 1 calc R
C77 C 0.8722(5) 0.8340(9) 0.6611(6) 0.266(13) Uani 1 1 d .
H77A H 0.8622 0.8223 0.6265 0.399 Uiso 1 1 calc R
H77B H 0.8635 0.8683 0.6648 0.399 Uiso 1 1 calc R
H77C H 0.8558 0.8150 0.6884 0.399 Uiso 1 1 calc R
C78 C 1.3011(7) 0.8785(6) 0.2285(5) 0.210(5) Uani 1 1 d D
H78A H 1.3006 0.9066 0.2521 0.314 Uiso 1 1 calc R
H78B H 1.2712 0.8780 0.2075 0.314 Uiso 1 1 calc R
H78C H 1.3292 0.8808 0.2051 0.314 Uiso 1 1 calc R
N1 N 0.79123(18) 0.5253(2) 0.12914(18) 0.0618(13) Uani 1 1 d .
N2 N 0.78903(18) 0.4597(2) 0.18283(17) 0.0654(13) Uani 1 1 d .
N3 N 0.7580(2) 0.5400(2) 0.0296(2) 0.0740(16) Uani 1 1 d .
N4 N 0.86759(17) 0.56508(18) 0.05398(17) 0.0549(11) Uani 1 1 d .
N5 N 0.94240(16) 0.53970(16) 0.02761(15) 0.0498(10) Uani 1 1 d .
N6 N 0.8125(2) 0.6423(2) 0.02117(19) 0.0720(15) Uani 1 1 d .
N7 N 0.7347(2) 0.6220(3) 0.1127(2) 0.0831(18) Uani 1 1 d .
N8 N 0.8307(2) 0.6303(2) 0.14016(19) 0.0679(14) Uani 1 1 d .
N9 N 0.8679(2) 0.6756(2) 0.20257(18) 0.0709(15) Uani 1 1 d .
N10 N 0.9763(2) 0.71886(18) 0.28737(18) 0.0637(13) Uani 1 1 d .
N11 N 1.0356(2) 0.71194(19) 0.34964(19) 0.0671(14) Uani 1 1 d .
N12 N 1.1090(3) 0.7731(2) 0.3814(2) 0.0832(18) Uani 1 1 d .
N13 N 1.18086(19) 0.6134(2) 0.30794(18) 0.0611(12) Uani 1 1 d .
N14 N 1.1345(2) 0.66121(18) 0.36131(18) 0.0599(13) Uani 1 1 d .
N15 N 1.1494(2) 0.6938(2) 0.4615(2) 0.0753(15) Uani 1 1 d .
N16 N 1.05249(19) 0.63795(18) 0.43641(17) 0.0588(12) Uani 1 1 d .
N17 N 1.01507(18) 0.56761(19) 0.46105(16) 0.0596(12) Uani 1 1 d .
N18 N 1.0413(2) 0.7320(2) 0.4698(2) 0.0741(15) Uani 1 1 d .
Ni1 Ni 0.79966(4) 0.58687(4) 0.08152(4) 0.0641(3) Uani 1 1 d .
Ni2 Ni 1.0000 0.5000 0.02687(7) 0.0473(4) Uani 1 4 d S
Ni3 Ni 0.92168(4) 0.69841(3) 0.24548(4) 0.0622(3) Uani 1 1 d .
Ni4 Ni 1.08733(4) 0.70107(4) 0.40906(4) 0.0670(3) Uani 1 1 d .
Ni5 Ni 1.0000 0.5000 0.46198(7) 0.0562(5) Uani 1 4 d S
O1 O 0.8505(3) 0.4567(3) -0.1891(2) 0.138(3) Uani 1 1 d .
O2 O 0.8459(4) 0.8020(4) -0.1656(4) 0.181(5) Uani 1 1 d .
O3 O 0.5301(2) 0.6628(3) 0.2396(2) 0.1124(18) Uani 1 1 d .
O4 O 1.3044(4) 0.8323(4) 0.2605(3) 0.210(5) Uani 1 1 d D
O5 O 1.1410(3) 0.5667(3) 0.6788(2) 0.136(3) Uani 1 1 d .
O6 O 0.9239(3) 0.8286(3) 0.6666(3) 0.149(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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 C1 N1 114.2(6) . .
N2 C1 H1 122.9 . .
N1 C1 H1 122.9 . .
C4 C2 N2 105.6(6) . .
C4 C2 C3 129.9(6) . .
N2 C2 C3 124.5(6) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 N1 110.8(5) . .
C2 C4 C5 134.0(7) . .
N1 C4 C5 115.1(6) . .
N3 C5 C4 118.8(7) . .
N3 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
N3 C6 C7 112.2(6) . .
N3 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N3 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 C12 117.0(9) . .
C8 C7 C6 121.3(9) . .
C12 C7 C6 121.7(8) . .
C7 C8 C9 120.0(9) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.0(9) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 O1 118.0(10) . .
C9 C10 C11 120.9(9) . .
O1 C10 C11 121.0(10) . .
C12 C11 C10 118.1(10) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C11 C12 C7 123.9(10) . .
C11 C12 H12 118.1 . .
C7 C12 H12 118.1 . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 N5 112.9(5) . .
N4 C14 H14 123.6 . .
N5 C14 H14 123.6 . .
N5 C15 C17 107.3(5) . .
N5 C15 C16 125.4(5) . .
C17 C15 C16 127.2(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 N4 108.9(5) . .
C15 C17 C18 133.1(5) . .
N4 C17 C18 117.9(5) . .
N6 C18 C17 119.2(5) . .
N6 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
N6 C19 C20 115.5(6) . .
N6 C19 H19A 108.4 . .
C20 C19 H19A 108.4 . .
N6 C19 H19B 108.4 . .
C20 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C21 C20 C25 118.1(9) . .
C21 C20 C19 122.4(8) . .
C25 C20 C19 119.5(10) . .
C20 C21 C22 121.7(10) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C23 C22 C21 118.4(12) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C24 C23 C22 121.6(11) . .
C24 C23 O2 116.0(13) . .
C22 C23 O2 122.5(16) . .
C23 C24 C25 120.1(10) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C20 120.0(11) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N8 C27 N9 114.1(6) . .
N8 C27 H27 123.0 . .
N9 C27 H27 123.0 . .
N9 C28 C30 106.1(5) . .
N9 C28 C29 125.4(7) . .
C30 C28 C29 128.5(6) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 N8 109.2(6) . .
C28 C30 C31 134.1(6) . .
N8 C30 C31 116.7(6) . .
N7 C31 C30 119.6(6) . .
N7 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
N7 C32 C33 119.7(8) . .
N7 C32 H32A 107.4 . .
C33 C32 H32A 107.4 . .
N7 C32 H32B 107.4 . .
C33 C32 H32B 107.4 . .
H32A C32 H32B 106.9 . .
C34 C33 C38 114.3(8) . .
C34 C33 C32 124.4(9) . .
C38 C33 C32 121.2(7) . .
C33 C34 C35 123.7(8) . .
C33 C34 H34 118.2 . .
C35 C34 H34 118.2 . .
C36 C35 C34 119.3(7) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C36 O3 117.4(7) . .
C35 C36 C37 118.2(7) . .
O3 C36 C37 124.4(7) . .
C38 C37 C36 120.7(8) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C33 123.4(7) . .
C37 C38 H38 118.3 . .
C33 C38 H38 118.3 . .
O3 C39 H39A 109.5 . .
O3 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O3 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N11 C40 N10 114.3(6) . .
N11 C40 H40 122.9 . .
N10 C40 H40 122.9 . .
N10 C41 C43 107.0(5) . .
N10 C41 C42 123.1(7) . .
C43 C41 C42 129.7(7) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N11 C43 C41 109.4(6) . .
N11 C43 C44 116.9(7) . .
C41 C43 C44 133.7(7) . .
N12 C44 C43 117.9(6) . .
N12 C44 H44 121.1 . .
C43 C44 H44 121.1 . .
C46 C45 N12 114.0(7) . .
C46 C45 H45A 108.8 . .
N12 C45 H45A 108.8 . .
C46 C45 H45B 108.8 . .
N12 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C47 C46 C51 120.3(10) . .
C47 C46 C45 120.5(9) . .
C51 C46 C45 119.1(11) . .
C46 C47 C48 119.2(10) . .
C46 C47 H47 120.4 . .
C48 C47 H47 120.4 . .
C49 C48 C47 121.4(14) . .
C49 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
O4 C49 C50 130(2) . .
O4 C49 C48 115(2) . .
C50 C49 C48 115.0(15) . .
C49 C50 C51 126.3(19) . .
C49 C50 H50 116.9 . .
C51 C50 H50 116.9 . .
C46 C51 C50 117.8(15) . .
C46 C51 H51 121.1 . .
C50 C51 H51 121.1 . .
N13 C52 N14 115.2(6) . .
N13 C52 H52 122.4 . .
N14 C52 H52 122.4 . .
C55 C53 N13 105.3(6) . .
C55 C53 C54 129.2(6) . .
N13 C53 C54 125.5(6) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 N14 110.8(5) . .
C53 C55 C56 133.4(7) . .
N14 C55 C56 115.8(6) . .
N15 C56 C55 119.7(7) . .
N15 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
N15 C57 C58 113.7(6) . .
N15 C57 H57A 108.8 . .
C58 C57 H57A 108.8 . .
N15 C57 H57B 108.8 . .
C58 C57 H57B 108.8 . .
H57A C57 H57B 107.7 . .
C59 C58 C63 119.3(8) . .
C59 C58 C57 120.0(8) . .
C63 C58 C57 120.6(8) . .
C58 C59 C60 121.2(9) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C61 C60 C59 118.4(10) . .
C61 C60 H60 120.8 . .
C59 C60 H60 120.8 . .
C60 C61 C62 123.4(10) . .
C60 C61 O5 124.4(11) . .
C62 C61 O5 112.1(10) . .
C61 C62 C63 118.3(9) . .
C61 C62 H62 120.8 . .
C63 C62 H62 120.8 . .
C58 C63 C62 119.2(9) . .
C58 C63 H63 120.4 . .
C62 C63 H63 120.4 . .
O5 C64 H64A 109.5 . .
O5 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O5 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N16 C65 N17 114.7(5) . .
N16 C65 H65 122.7 . .
N17 C65 H65 122.7 . .
C68 C66 N17 106.6(5) . .
C68 C66 C67 129.9(6) . .
N17 C66 C67 123.4(6) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N16 C68 C66 109.5(5) . .
N16 C68 C69 117.2(6) . .
C66 C68 C69 133.2(6) . .
N18 C69 C68 119.5(6) . .
N18 C69 H69 120.2 . .
C68 C69 H69 120.2 . .
N18 C70 C71 117.6(7) . .
N18 C70 H70A 107.9 . .
C71 C70 H70A 107.9 . .
N18 C70 H70B 107.9 . .
C71 C70 H70B 107.9 . .
H70A C70 H70B 107.2 . .
C76 C71 C72 118.8(7) . .
C76 C71 C70 120.7(8) . .
C72 C71 C70 120.5(8) . .
C73 C72 C71 120.2(8) . .
C73 C72 H72 119.9 . .
C71 C72 H72 119.9 . .
C74 C73 C72 119.7(8) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C73 C74 O6 115.7(8) . .
C73 C74 C75 120.7(8) . .
O6 C74 C75 123.6(9) . .
C76 C75 C74 117.8(9) . .
C76 C75 H75 121.1 . .
C74 C75 H75 121.1 . .
C71 C76 C75 122.6(8) . .
C71 C76 H76 118.7 . .
C75 C76 H76 118.7 . .
O6 C77 H77A 109.5 . .
O6 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
O6 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O4 C78 H78A 109.5 . .
O4 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
O4 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C1 N1 C4 103.2(5) . .
C1 N1 Ni1 143.2(5) . .
C4 N1 Ni1 113.4(4) . .
C1 N2 C2 106.1(5) . .
C1 N2 Ni3 124.3(4) . 3_645
C2 N2 Ni3 129.6(5) . 3_645
C5 N3 C6 117.1(7) . .
C5 N3 Ni1 113.3(4) . .
C6 N3 Ni1 129.6(5) . .
C14 N4 C17 104.9(4) . .
C14 N4 Ni1 143.3(4) . .
C17 N4 Ni1 111.8(3) . .
C15 N5 C14 106.0(4) . .
C15 N5 Ni2 129.6(4) . .
C14 N5 Ni2 124.4(4) . .
C18 N6 C19 121.7(5) . .
C18 N6 Ni1 111.4(4) . .
C19 N6 Ni1 126.9(4) . .
C31 N7 C32 121.3(7) . .
C31 N7 Ni1 111.7(5) . .
C32 N7 Ni1 126.7(6) . .
C27 N8 C30 104.6(5) . .
C27 N8 Ni1 143.2(4) . .
C30 N8 Ni1 112.2(4) . .
C28 N9 C27 106.0(6) . .
C28 N9 Ni3 129.4(4) . .
C27 N9 Ni3 124.5(4) . .
C41 N10 C40 104.7(6) . .
C41 N10 Ni3 130.6(5) . .
C40 N10 Ni3 124.6(4) . .
C40 N11 C43 104.6(6) . .
C40 N11 Ni4 142.0(4) . .
C43 N11 Ni4 113.4(4) . .
C44 N12 C45 116.7(7) . .
C44 N12 Ni4 111.8(5) . .
C45 N12 Ni4 130.9(6) . .
C52 N13 C53 105.8(5) . .
C52 N13 Ni3 125.0(4) . 4_565
C53 N13 Ni3 129.2(5) . 4_565
C52 N14 C55 102.9(5) . .
C52 N14 Ni4 144.5(5) . .
C55 N14 Ni4 112.5(4) . .
C56 N15 C57 117.4(6) . .
C56 N15 Ni4 112.3(4) . .
C57 N15 Ni4 130.3(5) . .
C65 N16 C68 104.9(5) . .
C65 N16 Ni4 143.6(4) . .
C68 N16 Ni4 111.4(4) . .
C65 N17 C66 104.4(5) . .
C65 N17 Ni5 126.5(4) . .
C66 N17 Ni5 129.1(4) . .
C69 N18 C70 121.9(6) . .
C69 N18 Ni4 112.0(4) . .
C70 N18 Ni4 126.0(5) . .
N4 Ni1 N8 92.2(2) . .
N4 Ni1 N1 93.50(19) . .
N8 Ni1 N1 95.4(2) . .
N4 Ni1 N3 95.6(2) . .
N8 Ni1 N3 170.8(2) . .
N1 Ni1 N3 79.2(2) . .
N4 Ni1 N7 169.9(3) . .
N8 Ni1 N7 79.8(2) . .
N1 Ni1 N7 93.3(2) . .
N3 Ni1 N7 93.0(2) . .
N4 Ni1 N6 79.66(19) . .
N8 Ni1 N6 92.1(2) . .
N1 Ni1 N6 170.0(2) . .
N3 Ni1 N6 94.1(2) . .
N7 Ni1 N6 94.5(2) . .
N5 Ni2 N5 178.9(3) 3_645 4_565
N5 Ni2 N5 89.995(3) 3_645 2_765
N5 Ni2 N5 89.994(3) 4_565 2_765
N5 Ni2 N5 89.995(3) 3_645 .
N5 Ni2 N5 89.995(3) 4_565 .
N5 Ni2 N5 178.9(3) 2_765 .
N13 Ni3 N10 90.5(2) 3_645 .
N13 Ni3 N2 175.3(2) 3_645 4_565
N10 Ni3 N2 88.9(2) . 4_565
N13 Ni3 N9 90.0(2) 3_645 .
N10 Ni3 N9 177.9(2) . .
N2 Ni3 N9 90.4(2) 4_565 .
N14 Ni4 N11 94.4(2) . .
N14 Ni4 N16 92.4(2) . .
N11 Ni4 N16 92.7(2) . .
N14 Ni4 N18 169.1(2) . .
N11 Ni4 N18 93.5(2) . .
N16 Ni4 N18 79.8(2) . .
N14 Ni4 N15 79.7(2) . .
N11 Ni4 N15 170.8(2) . .
N16 Ni4 N15 94.5(2) . .
N18 Ni4 N15 93.3(2) . .
N14 Ni4 N12 96.8(2) . .
N11 Ni4 N12 79.8(2) . .
N16 Ni4 N12 168.5(2) . .
N18 Ni4 N12 91.9(2) . .
N15 Ni4 N12 93.9(3) . .
N17 Ni5 N17 89.991(4) 3_645 2_765
N17 Ni5 N17 89.991(4) 3_645 .
N17 Ni5 N17 178.6(3) 2_765 .
N17 Ni5 N17 178.6(3) 3_645 4_565
N17 Ni5 N17 89.991(4) 2_765 4_565
N17 Ni5 N17 89.991(4) . 4_565
C10 O1 C13 117.6(12) . .
C26 O2 C23 119.9(15) . .
C36 O3 C39 116.9(7) . .
C49 O4 C78 108.4(17) . .
C61 O5 C64 114.3(10) . .
C74 O6 C77 115.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.320(9) .
C1 N1 1.323(7) .
C1 H1 0.9300 .
C2 C4 1.352(10) .
C2 N2 1.391(8) .
C2 C3 1.490(11) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N1 1.385(9) .
C4 C5 1.466(8) .
C5 N3 1.271(10) .
C5 H5 0.9300 .
C6 N3 1.483(7) .
C6 C7 1.532(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.385(12) .
C7 C12 1.398(13) .
C8 C9 1.411(12) .
C8 H8 0.9300 .
C9 C10 1.343(13) .
C9 H9 0.9300 .
C10 O1 1.394(12) .
C10 C11 1.409(13) .
C11 C12 1.330(13) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O1 1.444(18) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N4 1.312(7) .
C14 N5 1.364(7) .
C14 H14 0.9300 .
C15 N5 1.350(7) .
C15 C17 1.382(8) .
C15 C16 1.500(7) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N4 1.383(7) .
C17 C18 1.413(8) .
C18 N6 1.281(8) .
C18 H18 0.9300 .
C19 N6 1.480(8) .
C19 C20 1.514(10) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.349(13) .
C20 C25 1.408(12) .
C21 C22 1.417(13) .
C21 H21 0.9300 .
C22 C23 1.354(17) .
C22 H22 0.9300 .
C23 C24 1.351(16) .
C23 O2 1.365(13) .
C24 C25 1.390(13) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O2 1.36(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N8 1.284(8) .
C27 N9 1.361(8) .
C27 H27 0.9300 .
C28 N9 1.355(8) .
C28 C30 1.387(10) .
C28 C29 1.496(9) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N8 1.388(8) .
C30 C31 1.428(10) .
C31 N7 1.285(10) .
C31 H31 0.9300 .
C32 N7 1.445(11) .
C32 C33 1.448(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.362(12) .
C33 C38 1.376(12) .
C34 C35 1.382(12) .
C34 H34 0.9300 .
C35 C36 1.344(11) .
C35 H35 0.9300 .
C36 O3 1.378(9) .
C36 C37 1.383(11) .
C37 C38 1.335(11) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 O3 1.412(11) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 N11 1.298(8) .
C40 N10 1.366(8) .
C40 H40 0.9300 .
C41 N10 1.361(8) .
C41 C43 1.383(10) .
C41 C42 1.491(9) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 N11 1.373(8) .
C43 C44 1.454(10) .
C44 N12 1.323(10) .
C44 H44 0.9300 .
C45 C46 1.465(12) .
C45 N12 1.474(10) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.370(13) .
C46 C51 1.375(14) .
C47 C48 1.423(14) .
C47 H47 0.9300 .
C48 C49 1.40(2) .
C48 H48 0.9300 .
C49 O4 1.291(18) .
C49 C50 1.35(3) .
C50 C51 1.378(19) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 N13 1.323(9) .
C52 N14 1.326(7) .
C52 H52 0.9300 .
C53 C55 1.375(9) .
C53 N13 1.396(7) .
C53 C54 1.479(11) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 N14 1.385(9) .
C55 C56 1.448(8) .
C56 N15 1.261(9) .
C56 H56 0.9300 .
C57 N15 1.484(7) .
C57 C58 1.499(11) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.379(11) .
C58 C63 1.388(11) .
C59 C60 1.423(12) .
C59 H59 0.9300 .
C60 C61 1.336(14) .
C60 H60 0.9300 .
C61 C62 1.372(13) .
C61 O5 1.405(11) .
C62 C63 1.446(12) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 O5 1.43(2) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 N16 1.303(7) .
C65 N17 1.352(7) .
C65 H65 0.9300 .
C66 C68 1.380(9) .
C66 N17 1.392(7) .
C66 C67 1.492(9) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 N16 1.372(8) .
C68 C69 1.434(9) .
C69 N18 1.265(8) .
C69 H69 0.9300 .
C70 N18 1.445(9) .
C70 C71 1.500(10) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C76 1.358(12) .
C71 C72 1.393(11) .
C72 C73 1.389(11) .
C72 H72 0.9300 .
C73 C74 1.368(12) .
C73 H73 0.9300 .
C74 O6 1.377(10) .
C74 C75 1.402(12) .
C75 C76 1.382(12) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 O6 1.409(14) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 O4 1.485(14) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
N1 Ni1 2.056(5) .
N2 Ni3 1.901(5) 3_645
N3 Ni1 2.131(6) .
N4 Ni1 2.044(5) .
N5 Ni2 1.888(4) .
N6 Ni1 2.151(5) .
N7 Ni1 2.139(6) .
N8 Ni1 2.053(6) .
N9 Ni3 1.906(6) .
N10 Ni3 1.890(6) .
N11 Ni4 2.057(6) .
N12 Ni4 2.143(6) .
N13 Ni3 1.885(5) 4_565
N14 Ni4 2.049(5) .
N15 Ni4 2.134(6) .
N16 Ni4 2.062(5) .
N17 Ni5 1.869(5) .
N18 Ni4 2.130(6) .
Ni2 N5 1.888(4) 3_645
Ni2 N5 1.888(4) 4_565
Ni2 N5 1.888(4) 2_765
Ni3 N13 1.885(5) 3_645
Ni3 N2 1.901(5) 4_565
Ni5 N17 1.869(5) 3_645
Ni5 N17 1.869(5) 2_765
Ni5 N17 1.869(5) 4_565
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_4
N2 C2 C4 N1 -1.9(8) .
C3 C2 C4 N1 -179.8(7) .
N2 C2 C4 C5 -179.6(7) .
C3 C2 C4 C5 2.4(14) .
C2 C4 C5 N3 -178.6(8) .
N1 C4 C5 N3 3.7(9) .
N3 C6 C7 C8 -97.1(8) .
N3 C6 C7 C12 83.4(9) .
C12 C7 C8 C9 1.1(10) .
C6 C7 C8 C9 -178.4(6) .
C7 C8 C9 C10 -1.0(12) .
C8 C9 C10 O1 -176.0(7) .
C8 C9 C10 C11 0.5(13) .
C9 C10 C11 C12 -0.3(13) .
O1 C10 C11 C12 176.1(8) .
C10 C11 C12 C7 0.5(13) .
C8 C7 C12 C11 -0.9(12) .
C6 C7 C12 C11 178.6(7) .
N5 C15 C17 N4 0.2(6) .
C16 C15 C17 N4 177.3(6) .
N5 C15 C17 C18 176.3(6) .
C16 C15 C17 C18 -6.6(11) .
C15 C17 C18 N6 -177.0(6) .
N4 C17 C18 N6 -1.2(9) .
N6 C19 C20 C21 -86.2(9) .
N6 C19 C20 C25 91.7(9) .
C25 C20 C21 C22 1.9(11) .
C19 C20 C21 C22 179.8(7) .
C20 C21 C22 C23 -2.5(13) .
C21 C22 C23 C24 0.7(16) .
C21 C22 C23 O2 -179.1(9) .
C22 C23 C24 C25 1.6(17) .
O2 C23 C24 C25 -178.5(8) .
C23 C24 C25 C20 -2.2(14) .
C21 C20 C25 C24 0.5(11) .
C19 C20 C25 C24 -177.5(7) .
N9 C28 C30 N8 0.0(7) .
C29 C28 C30 N8 178.6(6) .
N9 C28 C30 C31 176.9(7) .
C29 C28 C30 C31 -4.5(13) .
C28 C30 C31 N7 179.7(7) .
N8 C30 C31 N7 -3.6(10) .
N7 C32 C33 C34 -71.5(16) .
N7 C32 C33 C38 110.2(10) .
C38 C33 C34 C35 -6.1(18) .
C32 C33 C34 C35 175.5(12) .
C33 C34 C35 C36 8(2) .
C34 C35 C36 O3 176.6(11) .
C34 C35 C36 C37 -4.2(17) .
C35 C36 C37 C38 -1.7(16) .
O3 C36 C37 C38 177.4(9) .
C36 C37 C38 C33 4.0(17) .
C34 C33 C38 C37 -0.2(16) .
C32 C33 C38 C37 178.3(10) .
N10 C41 C43 N11 -0.2(7) .
C42 C41 C43 N11 175.9(6) .
N10 C41 C43 C44 -177.7(7) .
C42 C41 C43 C44 -1.6(13) .
N11 C43 C44 N12 4.2(9) .
C41 C43 C44 N12 -178.4(7) .
N12 C45 C46 C47 -85.9(11) .
N12 C45 C46 C51 93.2(11) .
C51 C46 C47 C48 -1.0(12) .
C45 C46 C47 C48 178.0(7) .
C46 C47 C48 C49 -1.2(13) .
C47 C48 C49 O4 -180.0(9) .
C47 C48 C49 C50 2.4(18) .
O4 C49 C50 C51 -178.7(11) .
C48 C49 C50 C51 -2(2) .
C47 C46 C51 C50 1.9(16) .
C45 C46 C51 C50 -177.1(10) .
C49 C50 C51 C46 -1(2) .
N13 C53 C55 N14 0.2(7) .
C54 C53 C55 N14 178.1(7) .
N13 C53 C55 C56 179.8(7) .
C54 C53 C55 C56 -2.3(13) .
C53 C55 C56 N15 -175.0(7) .
N14 C55 C56 N15 4.6(9) .
N15 C57 C58 C59 79.9(9) .
N15 C57 C58 C63 -102.8(8) .
C63 C58 C59 C60 2.1(11) .
C57 C58 C59 C60 179.5(6) .
C58 C59 C60 C61 -2.3(12) .
C59 C60 C61 C62 1.8(13) .
C59 C60 C61 O5 176.8(7) .
C60 C61 C62 C63 -1.1(13) .
O5 C61 C62 C63 -176.6(6) .
C59 C58 C63 C62 -1.3(10) .
C57 C58 C63 C62 -178.7(6) .
C61 C62 C63 C58 0.8(11) .
N17 C66 C68 N16 -0.7(7) .
C67 C66 C68 N16 176.2(6) .
N17 C66 C68 C69 177.3(7) .
C67 C66 C68 C69 -5.9(13) .
N16 C68 C69 N18 -0.4(10) .
C66 C68 C69 N18 -178.2(7) .
N18 C70 C71 C76 -88.9(11) .
N18 C70 C71 C72 89.7(10) .
C76 C71 C72 C73 1.0(12) .
C70 C71 C72 C73 -177.6(7) .
C71 C72 C73 C74 1.1(14) .
C72 C73 C74 O6 178.3(9) .
C72 C73 C74 C75 -3.5(16) .
C73 C74 C75 C76 3.8(16) .
O6 C74 C75 C76 -178.1(10) .
C72 C71 C76 C75 -0.6(13) .
C70 C71 C76 C75 178.0(8) .
C74 C75 C76 C71 -1.8(15) .
N2 C1 N1 C4 -0.9(7) .
N2 C1 N1 Ni1 -174.4(5) .
C2 C4 N1 C1 1.7(7) .
C5 C4 N1 C1 180.0(5) .
C2 C4 N1 Ni1 177.5(5) .
C5 C4 N1 Ni1 -4.3(7) .
N1 C1 N2 C2 -0.2(7) .
N1 C1 N2 Ni3 179.6(4) 3_645
C4 C2 N2 C1 1.2(7) .
C3 C2 N2 C1 179.3(7) .
C4 C2 N2 Ni3 -178.6(5) 3_645
C3 C2 N2 Ni3 -0.5(10) 3_645
C4 C5 N3 C6 -178.8(6) .
C4 C5 N3 Ni1 -1.2(8) .
C7 C6 N3 C5 -78.3(9) .
C7 C6 N3 Ni1 104.5(8) .
N5 C14 N4 C17 1.2(6) .
N5 C14 N4 Ni1 -178.1(5) .
C15 C17 N4 C14 -0.9(6) .
C18 C17 N4 C14 -177.6(5) .
C15 C17 N4 Ni1 178.7(4) .
C18 C17 N4 Ni1 1.9(6) .
C17 C15 N5 C14 0.5(6) .
C16 C15 N5 C14 -176.7(5) .
C17 C15 N5 Ni2 179.6(4) .
C16 C15 N5 Ni2 2.4(8) .
N4 C14 N5 C15 -1.1(6) .
N4 C14 N5 Ni2 179.8(4) .
C17 C18 N6 C19 177.6(6) .
C17 C18 N6 Ni1 -0.2(7) .
C20 C19 N6 C18 3.3(11) .
C20 C19 N6 Ni1 -179.2(6) .
C30 C31 N7 C32 176.1(7) .
C30 C31 N7 Ni1 2.8(8) .
C33 C32 N7 C31 -14.5(13) .
C33 C32 N7 Ni1 157.8(7) .
N9 C27 N8 C30 0.5(7) .
N9 C27 N8 Ni1 -179.8(5) .
C28 C30 N8 C27 -0.3(7) .
C31 C30 N8 C27 -177.8(6) .
C28 C30 N8 Ni1 179.9(4) .
C31 C30 N8 Ni1 2.4(7) .
C30 C28 N9 C27 0.2(7) .
C29 C28 N9 C27 -178.4(6) .
C30 C28 N9 Ni3 -177.1(4) .
C29 C28 N9 Ni3 4.3(10) .
N8 C27 N9 C28 -0.4(7) .
N8 C27 N9 Ni3 177.1(4) .
C43 C41 N10 C40 0.1(7) .
C42 C41 N10 C40 -176.4(6) .
C43 C41 N10 Ni3 -178.8(4) .
C42 C41 N10 Ni3 4.8(9) .
N11 C40 N10 C41 0.1(7) .
N11 C40 N10 Ni3 179.0(4) .
N10 C40 N11 C43 -0.2(7) .
N10 C40 N11 Ni4 178.5(5) .
C41 C43 N11 C40 0.2(7) .
C44 C43 N11 C40 178.2(6) .
C41 C43 N11 Ni4 -178.9(4) .
C44 C43 N11 Ni4 -0.8(7) .
C43 C44 N12 C45 -177.3(7) .
C43 C44 N12 Ni4 -5.1(8) .
C46 C45 N12 C44 -76.3(11) .
C46 C45 N12 Ni4 113.2(9) .
N14 C52 N13 C53 0.0(7) .
N14 C52 N13 Ni3 -178.6(4) 4_565
C55 C53 N13 C52 -0.1(7) .
C54 C53 N13 C52 -178.1(7) .
C55 C53 N13 Ni3 178.4(4) 4_565
C54 C53 N13 Ni3 0.4(10) 4_565
N13 C52 N14 C55 0.1(7) .
N13 C52 N14 Ni4 -173.8(5) .
C53 C55 N14 C52 -0.2(7) .
C56 C55 N14 C52 -179.9(5) .
C53 C55 N14 Ni4 176.0(4) .
C56 C55 N14 Ni4 -3.7(7) .
C55 C56 N15 C57 178.8(6) .
C55 C56 N15 Ni4 -3.0(8) .
C58 C57 N15 C56 -76.7(9) .
C58 C57 N15 Ni4 105.4(8) .
N17 C65 N16 C68 -0.3(7) .
N17 C65 N16 Ni4 -177.1(5) .
C66 C68 N16 C65 0.6(7) .
C69 C68 N16 C65 -177.7(6) .
C66 C68 N16 Ni4 178.5(4) .
C69 C68 N16 Ni4 0.2(7) .
N16 C65 N17 C66 -0.1(6) .
N16 C65 N17 Ni5 -178.9(4) .
C68 C66 N17 C65 0.5(6) .
C67 C66 N17 C65 -176.6(6) .
C68 C66 N17 Ni5 179.3(4) .
C67 C66 N17 Ni5 2.1(9) .
C68 C69 N18 C70 176.7(7) .
C68 C69 N18 Ni4 0.3(8) .
C71 C70 N18 C69 10.6(12) .
C71 C70 N18 Ni4 -173.6(6) .
C14 N4 Ni1 N8 86.0(7) .
C17 N4 Ni1 N8 -93.2(4) .
C14 N4 Ni1 N1 -9.5(7) .
C17 N4 Ni1 N1 171.2(4) .
C14 N4 Ni1 N3 -89.0(7) .
C17 N4 Ni1 N3 91.7(4) .
C14 N4 Ni1 N7 122.7(11) .
C17 N4 Ni1 N7 -56.6(12) .
C14 N4 Ni1 N6 177.8(7) .
C17 N4 Ni1 N6 -1.5(4) .
C27 N8 Ni1 N4 -6.5(7) .
C30 N8 Ni1 N4 173.2(4) .
C27 N8 Ni1 N1 87.2(7) .
C30 N8 Ni1 N1 -93.1(4) .
C27 N8 Ni1 N3 141.1(13) .
C30 N8 Ni1 N3 -39.2(16) .
C27 N8 Ni1 N7 179.5(8) .
C30 N8 Ni1 N7 -0.7(4) .
C27 N8 Ni1 N6 -86.3(7) .
C30 N8 Ni1 N6 93.5(4) .
C1 N1 Ni1 N4 80.9(7) .
C4 N1 Ni1 N4 -92.2(4) .
C1 N1 Ni1 N8 -11.6(7) .
C4 N1 Ni1 N8 175.3(4) .
C1 N1 Ni1 N3 175.9(7) .
C4 N1 Ni1 N3 2.8(4) .
C1 N1 Ni1 N7 -91.6(7) .
C4 N1 Ni1 N7 95.3(4) .
C1 N1 Ni1 N6 127.2(12) .
C4 N1 Ni1 N6 -45.9(14) .
C5 N3 Ni1 N4 91.6(5) .
C6 N3 Ni1 N4 -91.2(6) .
C5 N3 Ni1 N8 -55.9(16) .
C6 N3 Ni1 N8 121.4(13) .
C5 N3 Ni1 N1 -0.9(5) .
C6 N3 Ni1 N1 176.3(6) .
C5 N3 Ni1 N7 -93.7(5) .
C6 N3 Ni1 N7 83.6(6) .
C5 N3 Ni1 N6 171.6(5) .
C6 N3 Ni1 N6 -11.2(6) .
C31 N7 Ni1 N4 -38.4(14) .
C32 N7 Ni1 N4 148.7(10) .
C31 N7 Ni1 N8 -1.1(5) .
C32 N7 Ni1 N8 -174.0(7) .
C31 N7 Ni1 N1 93.8(5) .
C32 N7 Ni1 N1 -79.1(6) .
C31 N7 Ni1 N3 173.2(5) .
C32 N7 Ni1 N3 0.3(7) .
C31 N7 Ni1 N6 -92.4(5) .
C32 N7 Ni1 N6 94.7(7) .
C18 N6 Ni1 N4 1.0(5) .
C19 N6 Ni1 N4 -176.7(6) .
C18 N6 Ni1 N8 92.8(5) .
C19 N6 Ni1 N8 -84.9(6) .
C18 N6 Ni1 N1 -46.2(15) .
C19 N6 Ni1 N1 136.1(12) .
C18 N6 Ni1 N3 -94.0(5) .
C19 N6 Ni1 N3 88.3(6) .
C18 N6 Ni1 N7 172.7(5) .
C19 N6 Ni1 N7 -5.0(6) .
C15 N5 Ni2 N5 -132.1(4) 3_645
C14 N5 Ni2 N5 46.7(5) 3_645
C15 N5 Ni2 N5 49.0(5) 4_565
C14 N5 Ni2 N5 -132.1(4) 4_565
C15 N5 Ni2 N5 138.4(5) 2_765
C14 N5 Ni2 N5 -42.7(4) 2_765
C41 N10 Ni3 N13 -130.4(5) 3_645
C40 N10 Ni3 N13 50.9(5) 3_645
C41 N10 Ni3 N2 54.2(5) 4_565
C40 N10 Ni3 N2 -124.4(5) 4_565
C41 N10 Ni3 N9 126(6) .
C40 N10 Ni3 N9 -53(6) .
C28 N9 Ni3 N13 50.8(6) 3_645
C27 N9 Ni3 N13 -126.1(5) 3_645
C28 N9 Ni3 N10 155(6) .
C27 N9 Ni3 N10 -22(6) .
C28 N9 Ni3 N2 -133.9(6) 4_565
C27 N9 Ni3 N2 49.2(5) 4_565
C52 N14 Ni4 N11 -11.8(7) .
C55 N14 Ni4 N11 174.6(4) .
C52 N14 Ni4 N16 81.1(7) .
C55 N14 Ni4 N16 -92.4(4) .
C52 N14 Ni4 N18 124.8(12) .
C55 N14 Ni4 N18 -48.7(13) .
C52 N14 Ni4 N15 175.3(7) .
C55 N14 Ni4 N15 1.7(4) .
C52 N14 Ni4 N12 -92.0(7) .
C55 N14 Ni4 N12 94.4(5) .
C40 N11 Ni4 N14 83.9(7) .
C43 N11 Ni4 N14 -97.5(4) .
C40 N11 Ni4 N16 -8.7(7) .
C43 N11 Ni4 N16 169.8(4) .
C40 N11 Ni4 N18 -88.6(7) .
C43 N11 Ni4 N18 89.9(4) .
C40 N11 Ni4 N15 133.3(13) .
C43 N11 Ni4 N15 -48.1(16) .
C40 N11 Ni4 N12 -179.9(7) .
C43 N11 Ni4 N12 -1.3(4) .
C65 N16 Ni4 N14 -11.0(7) .
C68 N16 Ni4 N14 172.4(4) .
C65 N16 Ni4 N11 83.5(7) .
C68 N16 Ni4 N11 -93.1(4) .
C65 N16 Ni4 N18 176.6(7) .
C68 N16 Ni4 N18 0.0(4) .
C65 N16 Ni4 N15 -90.8(7) .
C68 N16 Ni4 N15 92.5(4) .
C65 N16 Ni4 N12 132.6(10) .
C68 N16 Ni4 N12 -44.1(12) .
C69 N18 Ni4 N14 -44.7(14) .
C70 N18 Ni4 N14 139.1(11) .
C69 N18 Ni4 N11 92.0(5) .
C70 N18 Ni4 N11 -84.2(7) .
C69 N18 Ni4 N16 -0.2(5) .
C70 N18 Ni4 N16 -176.3(7) .
C69 N18 Ni4 N15 -94.2(5) .
C70 N18 Ni4 N15 89.7(7) .
C69 N18 Ni4 N12 171.8(5) .
C70 N18 Ni4 N12 -4.3(7) .
C56 N15 Ni4 N14 0.7(5) .
C57 N15 Ni4 N14 178.7(6) .
C56 N15 Ni4 N11 -49.7(16) .
C57 N15 Ni4 N11 128.3(13) .
C56 N15 Ni4 N16 92.3(5) .
C57 N15 Ni4 N16 -89.7(6) .
C56 N15 Ni4 N18 172.3(5) .
C57 N15 Ni4 N18 -9.7(6) .
C56 N15 Ni4 N12 -95.6(5) .
C57 N15 Ni4 N12 82.4(6) .
C44 N12 Ni4 N14 96.8(5) .
C45 N12 Ni4 N14 -92.4(7) .
C44 N12 Ni4 N11 3.5(5) .
C45 N12 Ni4 N11 174.3(7) .
C44 N12 Ni4 N16 -46.5(12) .
C45 N12 Ni4 N16 124.3(11) .
C44 N12 Ni4 N18 -89.7(5) .
C45 N12 Ni4 N18 81.1(7) .
C44 N12 Ni4 N15 176.8(5) .
C45 N12 Ni4 N15 -12.4(7) .
C65 N17 Ni5 N17 -131.9(4) 3_645
C66 N17 Ni5 N17 49.5(5) 3_645
C65 N17 Ni5 N17 -42.6(4) 2_765
C66 N17 Ni5 N17 138.8(5) 2_765
C65 N17 Ni5 N17 46.6(5) 4_565
C66 N17 Ni5 N17 -131.9(4) 4_565
C9 C10 O1 C13 174.0(15) .
C11 C10 O1 C13 -2.5(17) .
C24 C23 O2 C26 -177.9(12) .
C22 C23 O2 C26 2.0(18) .
C35 C36 O3 C39 -175.9(10) .
C37 C36 O3 C39 5.0(14) .
C50 C49 O4 C78 6(2) .
C48 C49 O4 C78 -171.6(11) .
C60 C61 O5 C64 1.7(14) .
C62 C61 O5 C64 177.2(10) .
C73 C74 O6 C77 -179.0(14) .
C75 C74 O6 C77 2.9(19) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 1453 388 ' '
2 0.000 0.500 0.245 257 108 ' '
3 0.000 0.500 0.747 241 119 ' '
4 0.195 0.195 0.500 48 27 ' '
5 0.305 0.695 0.500 48 28 ' '
6 0.500 0.500 0.123 1453 388 ' '
7 0.500 1.000 0.253 241 119 ' '
8 0.500 0.000 0.755 257 108 ' '
9 0.695 0.305 0.500 48 27 ' '
10 0.805 0.805 0.500 48 27 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139122771
