#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302745.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_4302745
loop_
_publ_author_name
'Biplab Biswas'
'Ulrich Pieper'
'Thomas Weyhermüller'
'Phalguni Chaudhuri'
_publ_section_title
;
Polynuclear Nickel(II) Complexes: A Magnetostructural Study of NiII4,
NiII6, and NiII9 Species with Oxime Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6781
_journal_page_last               6793
_journal_paper_doi               10.1021/ic9007608
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C50 H80 N30 Ni9 O22, 4(Cl O4), 8(C2 H3 N), H2 O'
_chemical_formula_sum            'C66 H106 Cl4 N38 Ni9 O39'
_chemical_formula_weight         2726.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.789(3)
_cell_angle_beta                 91.733(3)
_cell_angle_gamma                110.043(3)
_cell_formula_units_Z            2
_cell_length_a                   16.7841(6)
_cell_length_b                   16.9192(6)
_cell_length_c                   23.7893(9)
_cell_measurement_temperature    100(2)
_cell_volume                     6012.8(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'1193 images at 0.8 deg. stepwise rotation in omega and phi, 72 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            137520
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Vers. 2006/1, Bruker AXS (2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         43102
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+6.0866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                33607
_reflns_number_total             43102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007608_si_002_2.cif
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302745
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.146677(12) 0.995885(14) 0.862445(9) 0.01650(4) Uani 1 1 d . . .
Ni2 Ni 0.926912(12) 0.935753(13) 0.856297(9) 0.01365(4) Uani 1 1 d . . .
Ni3 Ni 0.685889(12) 0.738842(13) 0.587212(9) 0.01501(4) Uani 1 1 d . . .
Ni4 Ni 0.679420(12) 0.752577(13) 0.732384(8) 0.01361(4) Uani 1 1 d . . .
Ni5 Ni 0.875602(12) 0.570163(13) 0.647904(9) 0.01632(4) Uani 1 1 d . . .
Ni6 Ni 1.121372(12) 0.817653(14) 0.743218(9) 0.01797(4) Uani 1 1 d . . .
Ni7 Ni 0.893011(12) 0.750067(13) 0.741593(8) 0.01349(4) Uani 1 1 d . . .
Ni8 Ni 0.867327(12) 0.729897(13) 0.867215(9) 0.01479(4) Uani 1 1 d . . .
Ni9 Ni 0.896521(12) 0.742122(13) 0.598158(9) 0.01559(4) Uani 1 1 d . . .
O12 O 1.03331(7) 0.98231(7) 0.81175(5) 0.0172(2) Uani 1 1 d D . .
H12A H 1.0250(14) 0.9418(9) 0.7801(5) 0.022 Uiso 1 1 d D . .
H12B H 1.0344(12) 1.0263(6) 0.8026(8) 0.022 Uiso 1 1 d D . .
O13 O 1.10555(7) 0.86311(8) 0.82740(5) 0.0176(2) Uani 1 1 d D . .
H13A H 1.1275(9) 0.8371(9) 0.8452(8) 0.023 Uiso 1 1 d D . .
O32 O 0.81503(7) 0.81717(8) 0.62512(5) 0.0173(2) Uani 1 1 d D . .
H32A H 0.8238(15) 0.8305(15) 0.6618(3) 0.023 Uiso 1 1 d D . .
H32B H 0.8311(15) 0.8670(5) 0.6211(8) 0.023 Uiso 1 1 d D . .
O33 O 0.68618(7) 0.67971(7) 0.65001(5) 0.0155(2) Uani 1 1 d D . .
H33A H 0.6458(9) 0.6296(8) 0.6393(10) 0.020 Uiso 1 1 d D . .
O42 O 0.67787(7) 0.83985(8) 0.81517(5) 0.0169(2) Uani 1 1 d D . .
H42A H 0.7215(6) 0.8542(14) 0.8385(7) 0.022 Uiso 1 1 d D . .
H42B H 0.6358(7) 0.8160(12) 0.8297(7) 0.022 Uiso 1 1 d D . .
O52 O 0.78108(8) 0.50529(9) 0.57225(6) 0.0243(3) Uani 1 1 d D . .
H52A H 0.7829(14) 0.5416(7) 0.5550(6) 0.032 Uiso 1 1 d D . .
H52B H 0.7838(11) 0.4610(8) 0.5472(8) 0.032 Uiso 1 1 d D . .
O53 O 0.78992(8) 0.51623(8) 0.70005(6) 0.0218(3) Uani 1 1 d D . .
H53A H 0.7890(12) 0.5534(10) 0.7316(6) 0.028 Uiso 1 1 d D . .
H53B H 0.7403(6) 0.4802(12) 0.6876(10) 0.028 Uiso 1 1 d D . .
O62 O 1.13498(8) 0.77588(9) 0.65284(6) 0.0242(3) Uani 1 1 d D . .
H62A H 1.1684(10) 0.8151(9) 0.6415(8) 0.031 Uiso 1 1 d D . .
H62B H 1.0880(6) 0.7510(16) 0.6314(7) 0.031 Uiso 1 1 d D . .
O72 O 0.93784(7) 0.81500(7) 0.82734(5) 0.0149(2) Uani 1 1 d D . .
H72A H 0.9922(6) 0.8350(15) 0.8341(10) 0.019 Uiso 1 1 d D . .
O73 O 0.84584(7) 0.67817(7) 0.65662(5) 0.0152(2) Uani 1 1 d D . .
H73A H 0.7932(6) 0.6704(14) 0.6566(10) 0.020 Uiso 1 1 d D . .
O82 O 0.93544(8) 0.64808(9) 0.84202(6) 0.0242(3) Uani 1 1 d D . .
H82A H 0.9399(15) 0.6419(16) 0.8064(4) 0.031 Uiso 1 1 d D . .
H82B H 0.9169(16) 0.5986(5) 0.8468(8) 0.031 Uiso 1 1 d D . .
O83 O 0.95012(9) 0.79982(9) 0.94767(6) 0.0260(3) Uani 1 1 d D . .
H83A H 0.9626(17) 0.8350(12) 0.9825(4) 0.034 Uiso 1 1 d D . .
H83B H 0.9860(6) 0.7761(9) 0.9469(12) 0.034 Uiso 1 1 d D . .
O1 O 1.20568(8) 0.93909(9) 0.74345(6) 0.0262(3) Uani 1 1 d . . .
N2 N 1.20762(9) 1.00720(10) 0.78962(6) 0.0218(3) Uani 1 1 d . . .
C3 C 1.24767(13) 1.08776(13) 0.78920(8) 0.0303(5) Uani 1 1 d . . .
H3 H 1.2798 1.1016 0.7588 0.036 Uiso 1 1 calc R . .
C4 C 1.23803(13) 1.15439(12) 0.84011(8) 0.0278(4) Uani 1 1 d . . .
N5 N 1.27155(13) 1.24393(11) 0.85365(8) 0.0365(5) Uani 1 1 d . . .
C6 C 1.24245(16) 1.27927(13) 0.90500(9) 0.0358(5) Uani 1 1 d . . .
H6 H 1.2550 1.3403 0.9253 0.043 Uiso 1 1 calc R . .
C7 C 1.19204(13) 1.20870(12) 0.92068(8) 0.0264(4) Uani 1 1 d . . .
H7 H 1.1631 1.2126 0.9545 0.032 Uiso 1 1 calc R . .
N8 N 1.18967(10) 1.13158(10) 0.88008(7) 0.0223(3) Uani 1 1 d . . .
C9 C 1.3279(2) 1.29429(16) 0.82034(11) 0.0573(9) Uani 1 1 d . . .
H9A H 1.3157 1.2589 0.7782 0.086 Uiso 1 1 calc R . .
H9B H 1.3878 1.3083 0.8354 0.086 Uiso 1 1 calc R . .
H9C H 1.3180 1.3495 0.8250 0.086 Uiso 1 1 calc R . .
O11 O 0.99828(7) 0.96427(8) 0.93445(5) 0.0172(2) Uani 1 1 d . . .
N12 N 1.08271(8) 0.98188(9) 0.93335(6) 0.0160(3) Uani 1 1 d . . .
C13 C 1.12666(10) 0.97935(10) 0.97787(7) 0.0174(3) Uani 1 1 d . . .
H13 H 1.1034 0.9705 1.0125 0.021 Uiso 1 1 calc R . .
C14 C 1.21524(10) 0.99131(10) 0.96997(7) 0.0176(3) Uani 1 1 d . . .
N15 N 1.27614(9) 0.98623(9) 1.00564(6) 0.0194(3) Uani 1 1 d . . .
C16 C 1.34837(10) 0.99817(12) 0.97764(8) 0.0236(4) Uani 1 1 d . . .
H16 H 1.4019 0.9985 0.9920 0.028 Uiso 1 1 calc R . .
C17 C 1.32766(11) 1.00935(13) 0.92566(8) 0.0253(4) Uani 1 1 d . . .
H17 H 1.3649 1.0184 0.8969 0.030 Uiso 1 1 calc R . .
N18 N 1.24439(8) 1.00561(10) 0.92087(6) 0.0201(3) Uani 1 1 d . . .
C19 C 1.26661(12) 0.96150(13) 1.05951(8) 0.0259(4) Uani 1 1 d . . .
H19A H 1.2195 0.9757 1.0777 0.039 Uiso 1 1 calc R . .
H19B H 1.3199 0.9945 1.0874 0.039 Uiso 1 1 calc R . .
H19C H 1.2540 0.8977 1.0497 0.039 Uiso 1 1 calc R . .
O21 O 0.81398(7) 0.82360(7) 0.73621(5) 0.0153(2) Uani 1 1 d . . .
N22 N 0.84755(8) 0.90605(8) 0.77813(6) 0.0153(3) Uani 1 1 d . . .
C23 C 0.81958(10) 0.96557(10) 0.77302(7) 0.0181(3) Uani 1 1 d . . .
H23 H 0.7782 0.9562 0.7412 0.022 Uiso 1 1 calc R . .
C24 C 0.85784(10) 1.04901(10) 0.82105(7) 0.0191(3) Uani 1 1 d . . .
N25 N 0.84827(11) 1.12666(10) 0.82644(8) 0.0266(3) Uani 1 1 d . . .
C26 C 0.89907(13) 1.18772(12) 0.87768(10) 0.0304(4) Uani 1 1 d . . .
H26 H 0.9059 1.2484 0.8932 0.037 Uiso 1 1 calc R . .
C27 C 0.93801(12) 1.14356(11) 0.90189(8) 0.0244(4) Uani 1 1 d . . .
H27 H 0.9771 1.1691 0.9377 0.029 Uiso 1 1 calc R . .
N28 N 0.91170(9) 1.05656(9) 0.86638(6) 0.0188(3) Uani 1 1 d . . .
C29 C 0.79148(18) 1.14232(15) 0.78616(13) 0.0450(6) Uani 1 1 d . . .
H29A H 0.7901 1.1068 0.7452 0.067 Uiso 1 1 calc R . .
H29B H 0.8130 1.2054 0.7895 0.067 Uiso 1 1 calc R . .
H29C H 0.7335 1.1252 0.7969 0.067 Uiso 1 1 calc R . .
O31 O 0.81804(7) 0.89197(7) 0.89358(5) 0.0156(2) Uani 1 1 d . . .
N32 N 0.80107(8) 0.81118(9) 0.89929(6) 0.0149(3) Uani 1 1 d . . .
C33 C 0.73811(10) 0.78134(10) 0.92719(7) 0.0174(3) Uani 1 1 d . . .
H33 H 0.7048 0.8144 0.9454 0.021 Uiso 1 1 calc R . .
C34 C 0.72407(10) 0.69202(11) 0.92766(7) 0.0187(3) Uani 1 1 d . . .
N35 N 0.66042(9) 0.63953(10) 0.94902(7) 0.0239(3) Uani 1 1 d . . .
C36 C 0.67157(13) 0.55947(13) 0.93733(9) 0.0301(4) Uani 1 1 d . . .
H36 H 0.6369 0.5090 0.9470 0.036 Uiso 1 1 calc R . .
C37 C 0.74207(13) 0.56692(12) 0.90911(9) 0.0267(4) Uani 1 1 d . . .
H37 H 0.7649 0.5217 0.8955 0.032 Uiso 1 1 calc R . .
N38 N 0.77496(9) 0.65016(9) 0.90339(6) 0.0195(3) Uani 1 1 d . . .
C39 C 0.59323(12) 0.66262(15) 0.97916(10) 0.0341(5) Uani 1 1 d . . .
H39A H 0.6189 0.7201 1.0105 0.051 Uiso 1 1 calc R . .
H39B H 0.5630 0.6169 0.9967 0.051 Uiso 1 1 calc R . .
H39C H 0.5526 0.6664 0.9505 0.051 Uiso 1 1 calc R . .
O41 O 0.63570(8) 0.83225(8) 0.70176(5) 0.0207(2) Uani 1 1 d . . .
N42 N 0.64510(9) 0.82869(9) 0.64597(6) 0.0182(3) Uani 1 1 d . . .
C43 C 0.63132(12) 0.88731(12) 0.62645(8) 0.0245(4) Uani 1 1 d . . .
H43 H 0.6113 0.9310 0.6491 0.029 Uiso 1 1 calc R . .
C44 C 0.64975(12) 0.87947(12) 0.56604(8) 0.0246(4) Uani 1 1 d . . .
N45 N 0.63464(13) 0.92433(12) 0.53117(8) 0.0344(4) Uani 1 1 d . . .
C46 C 0.66137(16) 0.89335(15) 0.47753(10) 0.0374(5) Uani 1 1 d . . .
H46 H 0.6588 0.9122 0.4438 0.045 Uiso 1 1 calc R . .
C47 C 0.69184(14) 0.83090(14) 0.48259(8) 0.0304(4) Uani 1 1 d . . .
H47 H 0.7145 0.7980 0.4523 0.036 Uiso 1 1 calc R . .
N48 N 0.68509(10) 0.82234(10) 0.53803(6) 0.0227(3) Uani 1 1 d . . .
C49 C 0.59696(19) 0.99285(17) 0.54709(13) 0.0485(6) Uani 1 1 d . . .
H49A H 0.5494 0.9749 0.5693 0.073 Uiso 1 1 calc R . .
H49B H 0.5757 1.0004 0.5109 0.073 Uiso 1 1 calc R . .
H49C H 0.6406 1.0491 0.5717 0.073 Uiso 1 1 calc R . .
O51 O 0.80778(7) 0.64688(8) 0.53104(5) 0.0192(2) Uani 1 1 d . . .
N52 N 0.72977(8) 0.65236(9) 0.52754(6) 0.0167(3) Uani 1 1 d . . .
C53 C 0.67267(10) 0.59299(11) 0.48435(7) 0.0190(3) Uani 1 1 d . . .
H53 H 0.6848 0.5501 0.4538 0.023 Uiso 1 1 calc R . .
C54 C 0.58831(10) 0.59810(11) 0.48704(7) 0.0177(3) Uani 1 1 d . . .
N55 N 0.51969(9) 0.55537(10) 0.44390(6) 0.0203(3) Uani 1 1 d . . .
C56 C 0.45369(11) 0.58045(12) 0.46558(8) 0.0243(4) Uani 1 1 d . . .
H56 H 0.3970 0.5606 0.4457 0.029 Uiso 1 1 calc R . .
C57 C 0.48583(11) 0.63928(12) 0.52104(8) 0.0229(3) Uani 1 1 d . . .
H57 H 0.4550 0.6687 0.5465 0.027 Uiso 1 1 calc R . .
N58 N 0.56998(9) 0.64954(9) 0.53462(6) 0.0189(3) Uani 1 1 d . . .
C59 C 0.51889(12) 0.49473(13) 0.38555(8) 0.0255(4) Uani 1 1 d . . .
H59A H 0.5748 0.5159 0.3723 0.038 Uiso 1 1 calc R . .
H59B H 0.4742 0.4925 0.3570 0.038 Uiso 1 1 calc R . .
H59C H 0.5072 0.4352 0.3883 0.038 Uiso 1 1 calc R . .
O61 O 0.79854(6) 0.66948(7) 0.77916(5) 0.0147(2) Uani 1 1 d . . .
N62 N 0.71817(8) 0.67004(8) 0.77004(6) 0.0142(2) Uani 1 1 d . . .
C63 C 0.65678(9) 0.60888(10) 0.78173(7) 0.0164(3) Uani 1 1 d . . .
H63 H 0.6659 0.5672 0.7981 0.020 Uiso 1 1 calc R . .
C64 C 0.57246(9) 0.60966(10) 0.76747(7) 0.0167(3) Uani 1 1 d . . .
N65 N 0.49610(9) 0.55486(10) 0.77497(7) 0.0218(3) Uani 1 1 d . . .
C66 C 0.43434(10) 0.57898(12) 0.75360(9) 0.0255(4) Uani 1 1 d . . .
H66 H 0.3742 0.5524 0.7527 0.031 Uiso 1 1 calc R . .
C67 C 0.47575(10) 0.64871(12) 0.73378(8) 0.0220(4) Uani 1 1 d . . .
H67 H 0.4490 0.6793 0.7168 0.026 Uiso 1 1 calc R . .
N68 N 0.56229(8) 0.66709(9) 0.74246(6) 0.0169(3) Uani 1 1 d . . .
C69 C 0.48158(12) 0.48517(13) 0.80243(10) 0.0312(4) Uani 1 1 d . . .
H69A H 0.5261 0.4597 0.7948 0.047 Uiso 1 1 calc R . .
H69B H 0.4252 0.4386 0.7856 0.047 Uiso 1 1 calc R . .
H69C H 0.4838 0.5105 0.8453 0.047 Uiso 1 1 calc R . .
O71 O 1.00415(7) 0.83952(8) 0.72140(5) 0.0169(2) Uani 1 1 d . . .
N72 N 0.98974(8) 0.84242(9) 0.66531(6) 0.0172(3) Uani 1 1 d . . .
C73 C 1.04084(10) 0.90742(11) 0.65078(7) 0.0206(3) Uani 1 1 d . . .
H73 H 1.0863 0.9558 0.6777 0.025 Uiso 1 1 calc R . .
C74 C 1.02167(10) 0.89903(11) 0.58895(7) 0.0209(3) Uani 1 1 d . . .
N75 N 1.06371(10) 0.95443(11) 0.55953(7) 0.0268(3) Uani 1 1 d . . .
C76 C 1.02500(14) 0.91710(14) 0.50154(9) 0.0316(4) Uani 1 1 d . . .
H76 H 1.0406 0.9405 0.4700 0.038 Uiso 1 1 calc R . .
C77 C 0.95950(12) 0.83968(13) 0.49801(8) 0.0255(4) Uani 1 1 d . . .
H77 H 0.9211 0.8001 0.4631 0.031 Uiso 1 1 calc R . .
N78 N 0.95820(9) 0.82853(10) 0.55272(6) 0.0211(3) Uani 1 1 d . . .
C79 C 1.13529(15) 1.03957(15) 0.58561(11) 0.0419(6) Uani 1 1 d . . .
H79A H 1.1547 1.0660 0.5545 0.063 Uiso 1 1 calc R . .
H79B H 1.1826 1.0298 0.6040 0.063 Uiso 1 1 calc R . .
H79C H 1.1163 1.0798 0.6158 0.063 Uiso 1 1 calc R . .
O81 O 0.98296(7) 0.68112(8) 0.57690(5) 0.0195(2) Uani 1 1 d . . .
N82 N 0.96739(8) 0.60990(9) 0.59548(6) 0.0180(3) Uani 1 1 d . . .
C83 C 1.01477(10) 0.56327(12) 0.58121(7) 0.0210(3) Uani 1 1 d . . .
H83 H 1.0580 0.5746 0.5566 0.025 Uiso 1 1 calc R . .
C84 C 0.99516(10) 0.49195(11) 0.60664(8) 0.0209(3) Uani 1 1 d . . .
N85 N 1.03813(10) 0.43766(11) 0.60639(7) 0.0258(3) Uani 1 1 d . . .
C86 C 0.99988(13) 0.38634(13) 0.64058(9) 0.0304(4) Uani 1 1 d . . .
H86 H 1.0162 0.3420 0.6489 0.036 Uiso 1 1 calc R . .
C87 C 0.93352(12) 0.41138(13) 0.66045(9) 0.0270(4) Uani 1 1 d . . .
H87 H 0.8955 0.3869 0.6850 0.032 Uiso 1 1 calc R . .
N88 N 0.93116(9) 0.47732(10) 0.63902(7) 0.0213(3) Uani 1 1 d . . .
C89 C 1.10819(13) 0.42919(15) 0.57245(10) 0.0347(4) Uani 1 1 d . . .
H89A H 1.0845 0.3938 0.5310 0.052 Uiso 1 1 calc R . .
H89B H 1.1391 0.3998 0.5894 0.052 Uiso 1 1 calc R . .
H89C H 1.1477 0.4883 0.5743 0.052 Uiso 1 1 calc R . .
O91 O 0.95190(7) 0.65566(8) 0.73065(5) 0.0171(2) Uani 1 1 d . . .
N92 N 1.03950(8) 0.68851(9) 0.73657(6) 0.0178(3) Uani 1 1 d . . .
C93 C 1.07716(10) 0.63755(12) 0.74541(9) 0.0235(4) Uani 1 1 d . . .
H93 H 1.0471 0.5775 0.7430 0.028 Uiso 1 1 calc R . .
C94 C 1.16978(10) 0.68008(12) 0.75935(9) 0.0244(4) Uani 1 1 d . . .
N95 N 1.22569(10) 0.64598(12) 0.77553(9) 0.0331(4) Uani 1 1 d . . .
C96 C 1.30490(12) 0.71390(15) 0.79199(11) 0.0354(5) Uani 1 1 d . . .
H96 H 1.3571 0.7106 0.8055 0.043 Uiso 1 1 calc R . .
C97 C 1.29361(11) 0.78645(14) 0.78507(9) 0.0286(4) Uani 1 1 d . . .
H97 H 1.3374 0.8433 0.7933 0.034 Uiso 1 1 calc R . .
N98 N 1.20908(9) 0.76499(10) 0.76428(7) 0.0232(3) Uani 1 1 d . . .
C99 C 1.20737(15) 0.55353(17) 0.77142(18) 0.0564(9) Uani 1 1 d . . .
H99A H 1.2177 0.5216 0.7326 0.085 Uiso 1 1 calc R . .
H99B H 1.1474 0.5259 0.7761 0.085 Uiso 1 1 calc R . .
H99C H 1.2448 0.5510 0.8028 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.64925(3) 0.45443(3) 0.06713(2) 0.03128(10) Uani 1 1 d D . .
O101 O 0.60091(10) 0.50961(10) 0.06598(7) 0.0340(3) Uani 1 1 d D . .
O102 O 0.62343(12) 0.40973(11) 0.11006(8) 0.0440(4) Uani 1 1 d D . .
O103 O 0.63260(19) 0.38947(14) 0.01030(9) 0.0760(7) Uani 1 1 d D . .
O104 O 0.73814(13) 0.50870(15) 0.08279(17) 0.0979(10) Uani 1 1 d D . .
Cl2 Cl 0.93854(4) 0.42641(4) 0.83358(3) 0.04218(13) Uani 1 1 d . . .
O201 O 0.87641(12) 0.46866(12) 0.84120(11) 0.0555(5) Uani 1 1 d . . .
O202 O 0.90761(14) 0.34617(13) 0.78328(10) 0.0558(6) Uani 1 1 d . . .
O203 O 1.01636(14) 0.48582(15) 0.82328(14) 0.0733(8) Uani 1 1 d . . .
O204 O 0.9515(2) 0.40348(17) 0.88528(12) 0.0815(8) Uani 1 1 d . . .
Cl3 Cl 0.77114(3) 0.69022(3) 0.33214(2) 0.02786(11) Uani 0.9382(10) 1 d PD A 1
O301 O 0.73789(15) 0.62191(12) 0.27658(9) 0.0501(5) Uani 0.9382(10) 1 d PD A 1
O302 O 0.75336(13) 0.76689(11) 0.33036(10) 0.0464(5) Uani 0.9382(10) 1 d PD A 1
O303 O 0.86093(13) 0.71451(19) 0.34524(13) 0.0713(8) Uani 0.9382(10) 1 d PD A 1
O304 O 0.72942(19) 0.65853(18) 0.37754(11) 0.0770(7) Uani 0.9382(10) 1 d PD A 1
Cl4 Cl 0.48674(9) 1.07585(9) 0.68856(8) 0.0754(4) Uani 0.6986(19) 1 d PD B 1
O401 O 0.4968(4) 1.1099(3) 0.6400(2) 0.1460(16) Uani 0.6986(19) 1 d PD B 1
O402 O 0.4448(4) 0.9810(3) 0.6706(3) 0.128(2) Uani 0.6986(19) 1 d PD B 1
O403 O 0.4404(3) 1.1139(4) 0.7278(3) 0.160(2) Uani 0.6986(19) 1 d PD B 1
O404 O 0.5728(3) 1.0943(4) 0.7149(3) 0.147(2) Uani 0.6986(19) 1 d PD B 1
Cl3X Cl 0.7545(3) 0.6307(4) 0.3367(2) 0.02786(11) Uani 0.0618(10) 1 d PD A 2
O311 O 0.6843(6) 0.6221(10) 0.2980(6) 0.0501(5) Uani 0.0618(10) 1 d PD A 2
O312 O 0.7735(11) 0.7009(7) 0.3920(5) 0.0464(5) Uani 0.0618(10) 1 d PD A 2
O313 O 0.8315(6) 0.6509(13) 0.3106(6) 0.0713(8) Uani 0.0618(10) 1 d PD A 2
O314 O 0.7386(13) 0.5479(6) 0.3484(7) 0.0770(7) Uani 0.0618(10) 1 d PD A 2
Cl4X Cl 0.4640(2) 1.0586(2) 0.65410(17) 0.0754(4) Uani 0.3014(19) 1 d PD B 2
O411 O 0.5141(8) 1.1262(6) 0.6308(5) 0.1460(16) Uani 0.3014(19) 1 d PD B 2
O412 O 0.4095(7) 0.9808(5) 0.6080(4) 0.128(2) Uani 0.3014(19) 1 d PD B 2
O413 O 0.4117(5) 1.0903(8) 0.6923(5) 0.160(2) Uani 0.3014(19) 1 d PD B 2
O414 O 0.5218(5) 1.0308(7) 0.6843(6) 0.147(2) Uani 0.3014(19) 1 d PD B 2
N550 N 1.1708(3) 0.78804(19) 0.91178(16) 0.1026(13) Uani 1 1 d DU C 2
C551 C 1.1696(2) 0.72805(16) 0.92272(15) 0.0581(8) Uani 1 1 d DU C 2
C552 C 1.1808(3) 0.6524(2) 0.9325(3) 0.1186(19) Uani 1 1 d DU C 2
H55A H 1.2283 0.6418 0.9128 0.178 Uiso 1 1 calc R C 2
H55B H 1.1281 0.6001 0.9161 0.178 Uiso 1 1 calc R C 2
H55C H 1.1936 0.6637 0.9752 0.178 Uiso 1 1 calc R C 2
N560 N 0.60560(12) 0.40763(13) 0.67383(9) 0.0371(4) Uani 1 1 d . D 2
C561 C 0.53946(14) 0.35808(15) 0.67105(10) 0.0345(5) Uani 1 1 d . D 2
C562 C 0.45390(18) 0.2941(2) 0.66844(18) 0.0668(11) Uani 1 1 d . D 2
H56A H 0.4550 0.2642 0.6980 0.100 Uiso 1 1 calc R D 2
H56B H 0.4356 0.2501 0.6287 0.100 Uiso 1 1 calc R D 2
H56C H 0.4137 0.3251 0.6769 0.100 Uiso 1 1 calc R D 2
N570 N 0.87852(17) 0.99853(14) 0.63054(12) 0.0520(6) Uani 1 1 d . E 2
C571 C 0.8947(2) 1.07257(14) 0.64068(13) 0.0705(8) Uani 1 1 d . E 2
C572 C 0.9368(3) 1.1685(2) 0.66065(18) 0.0670(10) Uani 1 1 d . E 2
H57A H 0.9353 1.1919 0.7032 0.101 Uiso 1 1 calc R E 2
H57B H 0.9070 1.1939 0.6390 0.101 Uiso 1 1 calc R E 2
H57C H 0.9964 1.1844 0.6532 0.101 Uiso 1 1 calc R E 2
N580 N 1.48890(15) 1.0041(2) 1.09945(12) 0.0577(7) Uani 1 1 d . F 2
C581 C 1.47360(13) 1.02438(16) 1.14688(11) 0.0367(5) Uani 1 1 d . F 2
C582 C 1.4544(2) 1.0522(3) 1.20613(14) 0.0691(9) Uani 1 1 d . F 2
H58A H 1.5048 1.1009 1.2314 0.104 Uiso 1 1 calc R F 2
H58B H 1.4389 1.0023 1.2218 0.104 Uiso 1 1 calc R F 2
H58C H 1.4063 1.0725 1.2056 0.104 Uiso 1 1 calc R F 2
N590 N 1.1908(2) 0.64946(19) 0.49880(14) 0.0652(8) Uani 1 1 d . G 2
C591 C 1.16648(19) 0.70611(19) 0.49788(12) 0.0481(7) Uani 1 1 d . G 2
C592 C 1.1382(2) 0.7720(3) 0.49776(14) 0.0620(9) Uani 1 1 d . G 2
H59D H 1.1709 0.8254 0.5308 0.093 Uiso 1 1 calc R G 2
H59E H 1.0773 0.7534 0.5022 0.093 Uiso 1 1 calc R G 2
H59F H 1.1459 0.7847 0.4602 0.093 Uiso 1 1 calc R G 2
N600 N 1.05187(13) 1.13670(13) 0.77716(9) 0.0384(4) Uani 1 1 d . H 2
C601 C 1.07306(15) 1.21174(16) 0.78998(11) 0.0384(5) Uani 1 1 d . H 2
C602 C 1.09888(19) 1.30834(18) 0.80681(14) 0.0488(7) Uani 1 1 d . H 2
H60A H 1.0600 1.3230 0.7836 0.073 Uiso 1 1 calc R H 2
H60B H 1.1576 1.3342 0.7989 0.073 Uiso 1 1 calc R H 2
H60C H 1.0963 1.3324 0.8492 0.073 Uiso 1 1 calc R H 2
N610 N 0.54041(12) 0.78926(15) 0.88501(9) 0.0395(5) Uani 1 1 d . I 2
C611 C 0.49177(13) 0.79860(13) 0.91621(9) 0.0298(4) Uani 1 1 d . I 2
C612 C 0.42991(15) 0.81086(15) 0.95618(11) 0.0378(5) Uani 1 1 d . I 2
H61A H 0.3870 0.8259 0.9372 0.057 Uiso 1 1 calc R I 2
H61B H 0.4596 0.8590 0.9929 0.057 Uiso 1 1 calc R I 2
H61C H 0.4015 0.7559 0.9654 0.057 Uiso 1 1 calc R I 2
N620 N 1.0049(3) 0.3321(2) 1.01622(18) 0.1121(16) Uani 1 1 d D J 2
C621 C 1.0463(3) 0.3914(2) 1.00367(16) 0.0928(16) Uani 1 1 d D J 2
C622 C 1.1092(3) 0.4644(3) 0.9917(2) 0.125(2) Uani 1 1 d D J 2
H62C H 1.1144 0.5199 1.0221 0.187 Uiso 1 1 calc R J 2
H62D H 1.0916 0.4662 0.9526 0.187 Uiso 1 1 calc R J 2
H62E H 1.1646 0.4570 0.9923 0.187 Uiso 1 1 calc R J 2
O700 O 1.24551(15) 0.92651(16) 0.63189(10) 0.0633(7) Uani 1 1 d . K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O13 Ni1 N18 94.84(6) . . ?
O13 Ni1 N12 89.59(5) . . ?
N18 Ni1 N12 80.22(6) . . ?
O13 Ni1 N2 89.27(6) . . ?
N18 Ni1 N2 101.14(6) . . ?
N12 Ni1 N2 178.29(5) . . ?
O13 Ni1 N8 167.92(6) . . ?
N18 Ni1 N8 92.44(6) . . ?
N12 Ni1 N8 101.16(6) . . ?
N2 Ni1 N8 79.85(6) . . ?
O13 Ni1 O12 84.57(5) . . ?
N18 Ni1 O12 171.37(5) . . ?
N12 Ni1 O12 91.16(5) . . ?
N2 Ni1 O12 87.47(5) . . ?
N8 Ni1 O12 89.66(6) . . ?
O11 Ni2 O72 90.42(5) . . ?
O11 Ni2 O31 89.25(5) . . ?
O72 Ni2 O31 94.56(5) . . ?
O11 Ni2 N22 176.87(5) . . ?
O72 Ni2 N22 90.71(5) . . ?
O31 Ni2 N22 87.75(5) . . ?
O11 Ni2 N28 100.86(5) . . ?
O72 Ni2 N28 167.51(5) . . ?
O31 Ni2 N28 90.96(5) . . ?
N22 Ni2 N28 78.30(5) . . ?
O11 Ni2 O12 95.42(5) . . ?
O72 Ni2 O12 87.05(5) . . ?
O31 Ni2 O12 175.05(5) . . ?
N22 Ni2 O12 87.55(5) . . ?
N28 Ni2 O12 86.57(5) . . ?
O33 Ni3 N42 88.55(5) . . ?
O33 Ni3 N52 92.88(5) . . ?
N42 Ni3 N52 178.02(6) . . ?
O33 Ni3 N48 167.58(5) . . ?
N42 Ni3 N48 79.57(6) . . ?
N52 Ni3 N48 98.91(6) . . ?
O33 Ni3 N58 98.87(5) . . ?
N42 Ni3 N58 101.18(6) . . ?
N52 Ni3 N58 79.97(5) . . ?
N48 Ni3 N58 87.09(6) . . ?
O33 Ni3 O32 85.14(5) . . ?
N42 Ni3 O32 90.41(5) . . ?
N52 Ni3 O32 88.34(5) . . ?
N48 Ni3 O32 91.28(5) . . ?
N58 Ni3 O32 167.79(5) . . ?
O33 Ni4 O41 93.04(5) . . ?
O33 Ni4 N68 97.34(5) . . ?
O41 Ni4 N68 97.85(6) . . ?
O33 Ni4 O42 174.10(5) . . ?
O41 Ni4 O42 82.63(5) . . ?
N68 Ni4 O42 87.27(5) . . ?
O33 Ni4 N62 90.90(5) . . ?
O41 Ni4 N62 175.10(5) . . ?
N68 Ni4 N62 78.74(5) . . ?
O42 Ni4 N62 93.64(5) . . ?
O33 Ni4 O21 85.38(4) . . ?
O41 Ni4 O21 97.60(5) . . ?
N68 Ni4 O21 164.14(6) . . ?
O42 Ni4 O21 91.19(4) . . ?
N62 Ni4 O21 85.61(5) . . ?
O73 Ni5 N88 168.13(5) . . ?
O73 Ni5 N82 90.82(5) . . ?
N88 Ni5 N82 79.42(6) . . ?
O73 Ni5 O53 97.16(5) . . ?
N88 Ni5 O53 92.55(6) . . ?
N82 Ni5 O53 171.97(6) . . ?
O73 Ni5 O52 87.06(5) . . ?
N88 Ni5 O52 99.59(6) . . ?
N82 Ni5 O52 90.19(5) . . ?
O53 Ni5 O52 91.13(5) . . ?
O73 Ni5 O91 79.87(5) . . ?
N88 Ni5 O91 94.37(5) . . ?
N82 Ni5 O91 96.16(5) . . ?
O53 Ni5 O91 84.39(5) . . ?
O52 Ni5 O91 165.52(5) . . ?
O13 Ni6 O1 93.44(5) . . ?
O13 Ni6 N98 93.09(6) . . ?
O1 Ni6 N98 98.98(6) . . ?
O13 Ni6 N92 91.21(5) . . ?
O1 Ni6 N92 175.04(5) . . ?
N98 Ni6 N92 79.04(6) . . ?
O13 Ni6 O62 176.07(6) . . ?
O1 Ni6 O62 84.56(5) . . ?
N98 Ni6 O62 90.57(6) . . ?
N92 Ni6 O62 90.89(5) . . ?
O13 Ni6 O71 85.59(5) . . ?
O1 Ni6 O71 96.24(5) . . ?
N98 Ni6 O71 164.77(5) . . ?
N92 Ni6 O71 85.82(5) . . ?
O62 Ni6 O71 91.25(5) . . ?
O72 Ni7 O73 176.63(5) . . ?
O72 Ni7 O91 97.29(5) . . ?
O73 Ni7 O91 80.54(5) . . ?
O72 Ni7 O61 80.76(4) . . ?
O73 Ni7 O61 96.51(4) . . ?
O91 Ni7 O61 86.89(5) . . ?
O72 Ni7 O21 94.33(5) . . ?
O73 Ni7 O21 87.62(5) . . ?
O91 Ni7 O21 167.28(4) . . ?
O61 Ni7 O21 89.91(5) . . ?
O72 Ni7 O71 87.97(4) . . ?
O73 Ni7 O71 94.58(4) . . ?
O91 Ni7 O71 90.24(5) . . ?
O61 Ni7 O71 167.92(4) . . ?
O21 Ni7 O71 95.32(5) . . ?
O72 Ni8 N32 90.95(5) . . ?
O72 Ni8 O82 92.08(5) . . ?
N32 Ni8 O82 175.28(6) . . ?
O72 Ni8 N38 168.30(6) . . ?
N32 Ni8 N38 79.65(6) . . ?
O82 Ni8 N38 97.76(6) . . ?
O72 Ni8 O83 91.81(5) . . ?
N32 Ni8 O83 85.34(6) . . ?
O82 Ni8 O83 90.95(6) . . ?
N38 Ni8 O83 94.32(5) . . ?
O72 Ni8 O61 79.76(4) . . ?
N32 Ni8 O61 97.23(5) . . ?
O82 Ni8 O61 86.87(5) . . ?
N38 Ni8 O61 94.42(5) . . ?
O83 Ni8 O61 171.20(5) . . ?
O51 Ni9 O73 90.87(5) . . ?
O51 Ni9 O81 91.10(5) . . ?
O73 Ni9 O81 95.53(5) . . ?
O51 Ni9 N78 99.33(5) . . ?
O73 Ni9 N78 169.09(5) . . ?
O81 Ni9 N78 88.21(6) . . ?
O51 Ni9 N72 178.09(6) . . ?
O73 Ni9 N72 91.05(5) . . ?
O81 Ni9 N72 88.68(5) . . ?
N78 Ni9 N72 78.76(6) . . ?
O51 Ni9 O32 93.85(5) . . ?
O73 Ni9 O32 85.97(5) . . ?
O81 Ni9 O32 174.81(4) . . ?
N78 Ni9 O32 89.45(6) . . ?
N72 Ni9 O32 86.32(5) . . ?
Ni1 O12 Ni2 108.44(5) . . ?
Ni6 O13 Ni1 115.45(6) . . ?
Ni3 O32 Ni9 110.54(5) . . ?
Ni4 O33 Ni3 114.42(6) . . ?
Ni7 O72 Ni8 102.62(4) . . ?
Ni7 O72 Ni2 113.65(6) . . ?
Ni8 O72 Ni2 112.63(5) . . ?
Ni7 O73 Ni5 102.10(6) . . ?
Ni7 O73 Ni9 113.60(5) . . ?
Ni5 O73 Ni9 112.40(5) . . ?
N2 O1 Ni6 114.53(10) . . ?
C3 N2 O1 119.35(15) . . ?
C3 N2 Ni1 115.71(13) . . ?
O1 N2 Ni1 124.89(11) . . ?
N2 C3 C4 112.83(17) . . ?
N8 C4 N5 110.45(18) . . ?
N8 C4 C3 121.27(16) . . ?
N5 C4 C3 128.24(18) . . ?
C4 N5 C6 107.31(17) . . ?
C4 N5 C9 126.7(2) . . ?
C6 N5 C9 125.95(19) . . ?
C7 C6 N5 106.10(18) . . ?
C6 C7 N8 109.39(18) . . ?
C4 N8 C7 106.75(16) . . ?
C4 N8 Ni1 109.96(13) . . ?
C7 N8 Ni1 143.05(13) . . ?
N12 O11 Ni2 116.20(9) . . ?
C13 N12 O11 117.89(14) . . ?
C13 N12 Ni1 115.42(11) . . ?
O11 N12 Ni1 126.13(10) . . ?
N12 C13 C14 113.58(15) . . ?
N18 C14 N15 111.06(14) . . ?
N18 C14 C13 120.15(15) . . ?
N15 C14 C13 128.72(16) . . ?
C14 N15 C16 106.98(15) . . ?
C14 N15 C19 127.66(15) . . ?
C16 N15 C19 124.92(16) . . ?
C17 C16 N15 106.50(16) . . ?
C16 C17 N18 109.65(16) . . ?
C14 N18 C17 105.82(15) . . ?
C14 N18 Ni1 110.33(11) . . ?
C17 N18 Ni1 142.99(13) . . ?
N22 O21 Ni7 109.80(9) . . ?
N22 O21 Ni4 115.64(9) . . ?
Ni7 O21 Ni4 114.60(5) . . ?
C23 N22 O21 117.98(13) . . ?
C23 N22 Ni2 117.13(10) . . ?
O21 N22 Ni2 124.21(11) . . ?
N22 C23 C24 112.84(15) . . ?
N28 C24 N25 111.24(14) . . ?
N28 C24 C23 120.82(16) . . ?
N25 C24 C23 127.92(17) . . ?
C24 N25 C26 107.34(17) . . ?
C24 N25 C29 126.35(16) . . ?
C26 N25 C29 126.27(18) . . ?
C27 C26 N25 106.25(16) . . ?
C26 C27 N28 109.49(16) . . ?
C24 N28 C27 105.69(16) . . ?
C24 N28 Ni2 110.49(10) . . ?
C27 N28 Ni2 143.80(13) . . ?
N32 O31 Ni2 113.88(9) . . ?
C33 N32 O31 118.35(14) . . ?
C33 N32 Ni8 116.52(12) . . ?
O31 N32 Ni8 125.13(10) . . ?
N32 C33 C34 112.74(15) . . ?
N38 C34 N35 111.22(16) . . ?
N38 C34 C33 120.96(14) . . ?
N35 C34 C33 127.78(17) . . ?
C34 N35 C36 106.74(16) . . ?
C34 N35 C39 127.04(17) . . ?
C36 N35 C39 126.22(16) . . ?
C37 C36 N35 106.66(16) . . ?
C36 C37 N38 109.35(18) . . ?
C34 N38 C37 106.03(15) . . ?
C34 N38 Ni8 110.06(11) . . ?
C37 N38 Ni8 143.74(14) . . ?
N42 O41 Ni4 115.56(10) . . ?
C43 N42 O41 118.81(15) . . ?
C43 N42 Ni3 116.05(12) . . ?
O41 N42 Ni3 125.08(12) . . ?
N42 C43 C44 113.04(17) . . ?
N48 C44 N45 111.10(17) . . ?
N48 C44 C43 121.14(18) . . ?
N45 C44 C43 127.76(19) . . ?
C44 N45 C46 106.86(19) . . ?
C44 N45 C49 126.5(2) . . ?
C46 N45 C49 126.7(2) . . ?
C47 C46 N45 106.47(19) . . ?
C46 C47 N48 109.70(19) . . ?
C44 N48 C47 105.87(18) . . ?
C44 N48 Ni3 109.37(12) . . ?
C47 N48 Ni3 143.09(14) . . ?
N52 O51 Ni9 116.04(9) . . ?
C53 N52 O51 116.93(14) . . ?
C53 N52 Ni3 114.98(12) . . ?
O51 N52 Ni3 127.87(9) . . ?
N52 C53 C54 113.53(15) . . ?
N58 C54 N55 111.00(15) . . ?
N58 C54 C53 121.91(14) . . ?
N55 C54 C53 127.08(15) . . ?
C54 N55 C56 107.13(14) . . ?
C54 N55 C59 124.77(15) . . ?
C56 N55 C59 128.10(14) . . ?
C57 C56 N55 106.41(15) . . ?
C56 C57 N58 109.50(16) . . ?
C54 N58 C57 105.95(13) . . ?
C54 N58 Ni3 107.74(10) . . ?
C57 N58 Ni3 142.56(12) . . ?
N62 O61 Ni7 115.56(9) . . ?
N62 O61 Ni8 118.29(8) . . ?
Ni7 O61 Ni8 94.73(4) . . ?
C63 N62 O61 116.47(14) . . ?
C63 N62 Ni4 115.23(11) . . ?
O61 N62 Ni4 128.10(9) . . ?
N62 C63 C64 113.70(16) . . ?
N68 C64 N65 111.09(15) . . ?
N68 C64 C63 121.16(13) . . ?
N65 C64 C63 127.72(17) . . ?
C64 N65 C66 106.88(16) . . ?
C64 N65 C69 127.00(17) . . ?
C66 N65 C69 126.09(15) . . ?
C67 C66 N65 106.95(14) . . ?
C66 C67 N68 108.80(17) . . ?
C64 N68 C67 106.27(14) . . ?
C64 N68 Ni4 111.11(10) . . ?
C67 N68 Ni4 142.60(14) . . ?
N72 O71 Ni7 110.51(8) . . ?
N72 O71 Ni6 116.02(9) . . ?
Ni7 O71 Ni6 112.59(6) . . ?
C73 N72 O71 118.73(13) . . ?
C73 N72 Ni9 116.69(11) . . ?
O71 N72 Ni9 124.33(10) . . ?
N72 C73 C74 112.91(14) . . ?
N78 C74 N75 111.09(15) . . ?
N78 C74 C73 121.04(15) . . ?
N75 C74 C73 127.81(15) . . ?
C74 N75 C76 106.87(15) . . ?
C74 N75 C79 126.01(17) . . ?
C76 N75 C79 127.09(18) . . ?
C77 C76 N75 106.79(17) . . ?
N78 C77 C76 109.07(16) . . ?
C74 N78 C77 106.18(15) . . ?
C74 N78 Ni9 110.57(12) . . ?
C77 N78 Ni9 143.23(12) . . ?
N82 O81 Ni9 113.04(9) . . ?
C83 N82 O81 118.17(14) . . ?
C83 N82 Ni5 116.26(13) . . ?
O81 N82 Ni5 125.54(11) . . ?
N82 C83 C84 112.93(15) . . ?
N88 C84 N85 110.88(17) . . ?
N88 C84 C83 120.63(17) . . ?
N85 C84 C83 128.29(16) . . ?
C84 N85 C86 106.94(16) . . ?
C84 N85 C89 127.04(18) . . ?
C86 N85 C89 125.86(18) . . ?
C87 C86 N85 106.94(19) . . ?
N88 C87 C86 108.72(17) . . ?
C84 N88 C87 106.52(16) . . ?
C84 N88 Ni5 110.70(13) . . ?
C87 N88 Ni5 142.09(13) . . ?
N92 O91 Ni7 115.85(9) . . ?
N92 O91 Ni5 121.50(9) . . ?
Ni7 O91 Ni5 94.82(5) . . ?
C93 N92 O91 116.39(14) . . ?
C93 N92 Ni6 115.26(11) . . ?
O91 N92 Ni6 127.92(11) . . ?
N92 C93 C94 113.92(16) . . ?
N98 C94 N95 111.09(15) . . ?
N98 C94 C93 121.12(18) . . ?
N95 C94 C93 127.35(18) . . ?
C94 N95 C96 106.76(19) . . ?
C94 N95 C99 126.68(17) . . ?
C96 N95 C99 126.35(19) . . ?
C97 C96 N95 106.57(18) . . ?
C96 C97 N98 109.59(17) . . ?
C94 N98 C97 105.99(17) . . ?
C94 N98 Ni6 110.51(11) . . ?
C97 N98 Ni6 143.36(14) . . ?
O103 Cl1 O104 111.35(19) . . ?
O103 Cl1 O102 108.45(12) . . ?
O104 Cl1 O102 109.08(17) . . ?
O103 Cl1 O101 108.73(13) . . ?
O104 Cl1 O101 109.02(12) . . ?
O102 Cl1 O101 110.21(11) . . ?
O204 Cl2 O203 111.33(18) . . ?
O204 Cl2 O201 109.03(17) . . ?
O203 Cl2 O201 108.87(13) . . ?
O204 Cl2 O202 108.44(15) . . ?
O203 Cl2 O202 108.91(15) . . ?
O201 Cl2 O202 110.26(14) . . ?
O303 Cl3 O301 111.09(16) . . ?
O303 Cl3 O304 109.66(18) . . ?
O301 Cl3 O304 108.55(14) . . ?
O303 Cl3 O302 109.02(15) . . ?
O301 Cl3 O302 109.36(13) . . ?
O304 Cl3 O302 109.13(15) . . ?
O403 Cl4 O401 110.6(4) . . ?
O403 Cl4 O402 108.5(4) . . ?
O401 Cl4 O402 113.1(4) . . ?
O403 Cl4 O404 113.4(4) . . ?
O401 Cl4 O404 105.7(4) . . ?
O402 Cl4 O404 105.4(3) . . ?
O311 Cl3X O313 110.9(8) . . ?
O311 Cl3X O312 114.4(9) . . ?
O313 Cl3X O312 104.8(8) . . ?
O311 Cl3X O314 109.4(8) . . ?
O313 Cl3X O314 108.0(9) . . ?
O312 Cl3X O314 109.1(8) . . ?
O413 Cl4X O412 107.9(6) . . ?
O413 Cl4X O411 110.0(7) . . ?
O412 Cl4X O411 111.8(6) . . ?
O413 Cl4X O414 111.9(7) . . ?
O412 Cl4X O414 106.3(6) . . ?
O411 Cl4X O414 108.8(7) . . ?
N550 C551 C552 170.6(5) . . ?
N560 C561 C562 179.1(3) . . ?
N570 C571 C572 164.8(4) . . ?
N580 C581 C582 178.3(3) . . ?
N590 C591 C592 179.1(3) . . ?
N600 C601 C602 179.0(3) . . ?
N610 C611 C612 179.8(3) . . ?
N620 C621 C622 171.4(6) . . ?
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
Ni1 O13 2.0095(12) . ?
Ni1 N18 2.0478(15) . ?
Ni1 N12 2.0542(14) . ?
Ni1 N2 2.0612(15) . ?
Ni1 N8 2.0633(15) . ?
Ni1 O12 2.1282(12) . ?
Ni2 O11 2.0188(12) . ?
Ni2 O72 2.0330(12) . ?
Ni2 O31 2.0553(11) . ?
Ni2 N22 2.0824(14) . ?
Ni2 N28 2.0925(15) . ?
Ni2 O12 2.1366(12) . ?
Ni3 O33 2.0246(12) . ?
Ni3 N42 2.0681(15) . ?
Ni3 N52 2.0738(14) . ?
Ni3 N48 2.0813(17) . ?
Ni3 N58 2.0925(13) . ?
Ni3 O32 2.1190(11) . ?
Ni4 O33 2.0214(11) . ?
Ni4 O41 2.0247(14) . ?
Ni4 N68 2.0722(13) . ?
Ni4 O42 2.0998(11) . ?
Ni4 N62 2.1178(15) . ?
Ni4 O21 2.1487(11) . ?
Ni5 O73 2.0113(13) . ?
Ni5 N88 2.0507(16) . ?
Ni5 N82 2.0666(14) . ?
Ni5 O53 2.0742(13) . ?
Ni5 O52 2.1103(13) . ?
Ni5 O91 2.1307(11) . ?
Ni6 O13 1.9886(12) . ?
Ni6 O1 2.0553(13) . ?
Ni6 N98 2.0795(17) . ?
Ni6 N92 2.1016(14) . ?
Ni6 O62 2.1063(13) . ?
Ni6 O71 2.1966(13) . ?
Ni7 O72 1.9950(11) . ?
Ni7 O73 2.0038(11) . ?
Ni7 O91 2.1104(13) . ?
Ni7 O61 2.1164(11) . ?
Ni7 O21 2.1301(13) . ?
Ni7 O71 2.1307(11) . ?
Ni8 O72 2.0156(12) . ?
Ni8 N32 2.0502(14) . ?
Ni8 O82 2.0565(14) . ?
Ni8 N38 2.0693(14) . ?
Ni8 O83 2.0972(13) . ?
Ni8 O61 2.1387(11) . ?
Ni9 O51 2.0221(11) . ?
Ni9 O73 2.0343(12) . ?
Ni9 O81 2.0481(13) . ?
Ni9 N78 2.0786(15) . ?
Ni9 N72 2.0839(13) . ?
Ni9 O32 2.1604(13) . ?
O1 N2 1.333(2) . ?
N2 C3 1.300(2) . ?
C3 C4 1.453(3) . ?
C4 N8 1.325(2) . ?
C4 N5 1.356(2) . ?
N5 C6 1.379(3) . ?
N5 C9 1.460(3) . ?
C6 C7 1.365(3) . ?
C7 N8 1.368(2) . ?
O11 N12 1.3472(17) . ?
N12 C13 1.292(2) . ?
C13 C14 1.456(2) . ?
C14 N18 1.334(2) . ?
C14 N15 1.350(2) . ?
N15 C16 1.383(2) . ?
N15 C19 1.456(3) . ?
C16 C17 1.357(3) . ?
C17 N18 1.377(2) . ?
O21 N22 1.3716(16) . ?
N22 C23 1.281(2) . ?
C23 C24 1.454(2) . ?
C24 N28 1.334(2) . ?
C24 N25 1.348(2) . ?
N25 C26 1.373(2) . ?
N25 C29 1.470(3) . ?
C26 C27 1.370(3) . ?
C27 N28 1.374(2) . ?
O31 N32 1.3456(18) . ?
N32 C33 1.297(2) . ?
C33 C34 1.451(2) . ?
C34 N38 1.331(2) . ?
C34 N35 1.353(2) . ?
N35 C36 1.381(3) . ?
N35 C39 1.459(3) . ?
C36 C37 1.364(3) . ?
C37 N38 1.374(2) . ?
O41 N42 1.3277(18) . ?
N42 C43 1.292(3) . ?
C43 C44 1.457(3) . ?
C44 N48 1.332(3) . ?
C44 N45 1.346(3) . ?
N45 C46 1.383(3) . ?
N45 C49 1.467(3) . ?
C46 C47 1.354(4) . ?
C47 N48 1.372(2) . ?
O51 N52 1.3458(18) . ?
N52 C53 1.2913(19) . ?
C53 C54 1.450(2) . ?
C54 N58 1.330(2) . ?
C54 N55 1.353(2) . ?
N55 C56 1.380(2) . ?
N55 C59 1.465(2) . ?
C56 C57 1.361(2) . ?
C57 N58 1.379(2) . ?
O61 N62 1.3636(17) . ?
N62 C63 1.2893(19) . ?
C63 C64 1.451(2) . ?
C64 N68 1.330(2) . ?
C64 N65 1.3524(19) . ?
N65 C66 1.370(3) . ?
N65 C69 1.461(3) . ?
C66 C67 1.370(3) . ?
C67 N68 1.373(2) . ?
O71 N72 1.3667(18) . ?
N72 C73 1.287(2) . ?
C73 C74 1.452(2) . ?
C74 N78 1.334(2) . ?
C74 N75 1.350(2) . ?
N75 C76 1.373(3) . ?
N75 C79 1.468(3) . ?
C76 C77 1.369(3) . ?
C77 N78 1.368(2) . ?
O81 N82 1.347(2) . ?
N82 C83 1.289(2) . ?
C83 C84 1.446(3) . ?
C84 N88 1.337(2) . ?
C84 N85 1.347(3) . ?
N85 C86 1.373(3) . ?
N85 C89 1.470(3) . ?
C86 C87 1.372(3) . ?
C87 N88 1.365(3) . ?
O91 N92 1.3684(16) . ?
N92 C93 1.288(3) . ?
C93 C94 1.452(2) . ?
C94 N98 1.327(2) . ?
C94 N95 1.356(3) . ?
N95 C96 1.379(2) . ?
N95 C99 1.460(3) . ?
C96 C97 1.358(4) . ?
C97 N98 1.375(2) . ?
Cl1 O103 1.422(2) . ?
Cl1 O104 1.427(2) . ?
Cl1 O102 1.4321(18) . ?
Cl1 O101 1.4364(17) . ?
Cl2 O204 1.424(3) . ?
Cl2 O203 1.428(2) . ?
Cl2 O201 1.442(2) . ?
Cl2 O202 1.444(2) . ?
Cl3 O303 1.418(2) . ?
Cl3 O301 1.4229(18) . ?
Cl3 O304 1.438(2) . ?
Cl3 O302 1.439(2) . ?
Cl4 O403 1.390(5) . ?
Cl4 O401 1.423(4) . ?
Cl4 O402 1.437(4) . ?
Cl4 O404 1.450(4) . ?
Cl3X O311 1.413(7) . ?
Cl3X O313 1.428(7) . ?
Cl3X O312 1.434(7) . ?
Cl3X O314 1.444(7) . ?
Cl4X O413 1.404(6) . ?
Cl4X O412 1.432(6) . ?
Cl4X O411 1.435(6) . ?
Cl4X O414 1.465(6) . ?
N550 C551 1.112(3) . ?
C551 C552 1.435(4) . ?
N560 C561 1.125(3) . ?
C561 C562 1.459(3) . ?
N570 C571 1.136(3) . ?
C571 C572 1.452(4) . ?
N580 C581 1.145(4) . ?
C581 C582 1.436(4) . ?
N590 C591 1.168(5) . ?
C591 C592 1.353(5) . ?
N600 C601 1.137(3) . ?
C601 C602 1.465(4) . ?
N610 C611 1.140(3) . ?
C611 C612 1.456(3) . ?
N620 C621 1.134(4) . ?
C621 C622 1.430(4) . ?
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 0.359 0.736 0.330 377 24 ' '
2 0.381 0.000 0.792 7 1 ' '
3 0.641 0.264 0.670 378 25 ' '
4 0.622 0.005 0.211 7 1 ' '
