#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:15:20 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061752.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_7061752
loop_
_publ_author_name
'Mahish, Manas Kumar'
'Carrella, Luca M.'
'Patra, Apu'
'Saren, Dama'
'Zangrando, Ennio'
'Vojtíšek, Pavel'
'Rentschler, Eva'
'Manna, Subal Chandra'
_publ_section_title
;
 Tryptophan moiety ligand based tri/tetranuclear Ni(ii) complexes:
 syntheses, structure and magnetic properties
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16899
_journal_page_last               16906
_journal_paper_doi               10.1039/D2NJ02467E
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C76 H72 N8 Ni4 O20, 5(C3 H7 N O), 7(H2 O)'
_chemical_formula_sum            'C91 H121 N13 Ni4 O32'
_chemical_formula_weight         2143.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-28 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.6750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8669(6)
_cell_length_b                   22.8072(10)
_cell_length_c                   16.0694(6)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.92
_cell_volume                     4868.8(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'Ortep3/Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94650
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 9668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0141(18)
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         22399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+2.1830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                21194
_reflns_number_total             22399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02467e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061752--7061753.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7061752
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.77756(3) 0.40420(2) 0.78640(2) 0.01507(8) Uani 1 1 d . . . . .
Ni2 Ni 0.52718(2) 0.43526(2) 0.70603(2) 0.01333(8) Uani 1 1 d . . . . .
Ni3 Ni 0.49445(3) 0.57088(2) 0.67021(3) 0.01500(8) Uani 1 1 d . . . . .
Ni4 Ni 0.24753(3) 0.59432(2) 0.51549(3) 0.01700(8) Uani 1 1 d . . . . .
O2W O 0.53980(14) 0.43477(10) 0.58110(14) 0.0174(4) Uani 1 1 d . . . . .
H2W H 0.601656 0.429579 0.590412 0.026 Uiso 1 1 d R U . . .
H2V H 0.526456 0.472879 0.552710 0.026 Uiso 1 1 d R U . . .
O1W O 0.51780(15) 0.43900(10) 0.83026(14) 0.0216(4) Uani 1 1 d . . . . .
H1W H 0.523733 0.407133 0.861585 0.032 Uiso 1 1 d R U . . .
H1V H 0.545335 0.470132 0.864285 0.032 Uiso 1 1 d R U . . .
O3W O 0.49486(16) 0.55169(9) 0.53744(14) 0.0188(4) Uani 1 1 d . . . . .
H3W H 0.536583 0.569132 0.527659 0.028 Uiso 1 1 d R U . . .
H3V H 0.437884 0.563632 0.497959 0.028 Uiso 1 1 d R U . . .
O4W O 0.47733(17) 0.58555(10) 0.78985(15) 0.0239(5) Uani 1 1 d . . . . .
H4W H 0.524574 0.573829 0.837226 0.036 Uiso 1 1 d R U . . .
H4V H 0.452273 0.622028 0.800126 0.036 Uiso 1 1 d R U . . .
O1 O 0.63265(14) 0.37403(9) 0.75107(14) 0.0150(4) Uani 1 1 d . . . . .
O2 O 0.41412(15) 0.49611(9) 0.64810(15) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.25305(16) 0.50525(10) 0.54596(16) 0.0212(5) Uani 1 1 d . . . . .
O4 O 0.78644(16) 0.30794(10) 0.78643(16) 0.0230(5) Uani 1 1 d . . . . .
N1 N 0.41050(17) 0.38150(11) 0.64978(17) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.1386(2) 0.26191(13) 0.6425(2) 0.0289(6) Uani 1 1 d . . . . .
H2N H 0.107594 0.231241 0.608439 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2053(2) 0.32586(14) 0.7601(2) 0.0222(6) Uani 1 1 d . . . . .
C2 C 0.2291(2) 0.34747(16) 0.8490(2) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.264822 0.383301 0.869869 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1995(3) 0.31550(17) 0.9063(3) 0.0318(8) Uani 1 1 d . . . . .
H3 H 0.215957 0.329430 0.967205 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1457(3) 0.26303(18) 0.8753(3) 0.0355(8) Uani 1 1 d . . . . .
H4 H 0.125552 0.242239 0.915354 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1214(3) 0.24098(17) 0.7884(3) 0.0340(8) Uani 1 1 d . . . . .
H5 H 0.084736 0.205434 0.767799 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1525(2) 0.27255(15) 0.7310(2) 0.0266(7) Uani 1 1 d . . . . .
C7 C 0.1810(2) 0.30702(15) 0.6149(2) 0.0246(7) Uani 1 1 d . . . . .
H7 H 0.181458 0.309426 0.556117 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2219(2) 0.34752(14) 0.6838(2) 0.0199(6) Uani 1 1 d . . . . .
C9 C 0.2655(2) 0.40634(14) 0.6809(2) 0.0192(6) Uani 1 1 d . . . . .
H9A H 0.318185 0.415971 0.744164 0.023 Uiso 1 1 calc R U . . .
H9B H 0.211801 0.436241 0.663579 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3117(2) 0.41027(13) 0.6122(2) 0.0160(5) Uani 1 1 d . . . . .
H10 H 0.265150 0.392244 0.551211 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4192(2) 0.32812(13) 0.6302(2) 0.0165(6) Uani 1 1 d . . . . .
H11 H 0.359216 0.307624 0.591493 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5139(2) 0.29629(13) 0.6627(2) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.6117(2) 0.31989(13) 0.7168(2) 0.0155(6) Uani 1 1 d . . . . .
C14 C 0.6935(2) 0.28132(14) 0.7357(2) 0.0200(6) Uani 1 1 d . . . . .
C15 C 0.5853(3) 0.20139(14) 0.6550(2) 0.0275(7) Uani 1 1 d . . . . .
H15 H 0.576233 0.161755 0.634699 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6819(2) 0.22395(14) 0.7070(2) 0.0254(7) Uani 1 1 d . . . . .
H16 H 0.739269 0.199784 0.722303 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5036(2) 0.23702(14) 0.6337(2) 0.0239(6) Uani 1 1 d . . . . .
H17 H 0.438026 0.221439 0.598359 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3266(2) 0.47598(13) 0.5990(2) 0.0155(5) Uani 1 1 d . . . . .
C19 C 0.8738(2) 0.27128(16) 0.8240(3) 0.0315(8) Uani 1 1 d . . . . .
H19A H 0.863077 0.238752 0.858361 0.047 Uiso 1 1 calc R U . . .
H19B H 0.932204 0.294296 0.866161 0.047 Uiso 1 1 calc R U . . .
H19C H 0.885999 0.255681 0.773111 0.047 Uiso 1 1 calc R U . . .
O5 O 0.38795(16) 0.62815(9) 0.60292(14) 0.0179(4) Uani 1 1 d . . . . .
O6 O 0.60737(15) 0.51190(9) 0.73880(15) 0.0161(4) Uani 1 1 d . . . . .
O7 O 0.77228(15) 0.49715(10) 0.79574(16) 0.0204(5) Uani 1 1 d . . . . .
O8 O 0.23612(17) 0.69048(10) 0.49523(17) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.61144(19) 0.62266(11) 0.70231(17) 0.0172(5) Uani 1 1 d . . . . .
N4 N 0.8826(3) 0.76513(15) 0.8846(2) 0.0392(8) Uani 1 1 d . . . . .
H4N H 0.935134 0.787212 0.894889 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7276(3) 0.73585(15) 0.8554(2) 0.0251(7) Uani 1 1 d . . . . .
C22 C 0.6263(3) 0.74524(17) 0.8358(2) 0.0311(7) Uani 1 1 d . . . . .
H22 H 0.583439 0.713171 0.830843 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5909(3) 0.8021(2) 0.8240(3) 0.0425(10) Uani 1 1 d . . . . .
H23 H 0.522354 0.808798 0.809644 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6526(4) 0.85010(18) 0.8325(3) 0.0446(10) Uani 1 1 d . . . . .
H24 H 0.625614 0.888615 0.824087 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7521(4) 0.84241(17) 0.8529(3) 0.0429(10) Uani 1 1 d . . . . .
H25 H 0.794276 0.874996 0.858520 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7891(3) 0.78530(16) 0.8650(2) 0.0314(8) Uani 1 1 d . . . . .
C27 C 0.8824(3) 0.70480(17) 0.8860(3) 0.0317(8) Uani 1 1 d . . . . .
H27 H 0.938887 0.680677 0.897600 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7887(2) 0.68464(14) 0.8682(2) 0.0229(6) Uani 1 1 d . . . . .
C29 C 0.7579(2) 0.62141(14) 0.8606(2) 0.0221(6) Uani 1 1 d . . . . .
H29A H 0.708776 0.616952 0.886064 0.026 Uiso 1 1 calc R U . . .
H29B H 0.817854 0.597649 0.899709 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7104(2) 0.59650(14) 0.7597(2) 0.0177(6) Uani 1 1 d . . . . .
H30 H 0.756271 0.604445 0.730663 0.021 Uiso 1 1 calc R U . . .
C31 C 0.6034(2) 0.67285(14) 0.6646(2) 0.0203(6) Uani 1 1 d . . . . .
H31 H 0.663903 0.692104 0.674160 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5094(3) 0.70304(13) 0.6084(2) 0.0218(6) Uani 1 1 d . . . . .
C33 C 0.4108(2) 0.68074(13) 0.5802(2) 0.0201(6) Uani 1 1 d . . . . .
C34 C 0.3293(3) 0.71699(14) 0.5228(2) 0.0250(7) Uani 1 1 d . . . . .
C35 C 0.3423(3) 0.77277(15) 0.4971(2) 0.0293(7) Uani 1 1 d . . . . .
H35 H 0.285616 0.795939 0.458694 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4395(3) 0.79482(15) 0.5280(3) 0.0333(8) Uani 1 1 d . . . . .
H36 H 0.449342 0.833522 0.511831 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5208(3) 0.76072(15) 0.5818(2) 0.0278(7) Uani 1 1 d . . . . .
H37 H 0.586603 0.776152 0.601744 0.033 Uiso 1 1 calc R U . . .
C38 C 0.6974(2) 0.52959(13) 0.76513(19) 0.0158(6) Uani 1 1 d . . . . .
C39 C 0.1482(3) 0.72547(16) 0.4436(3) 0.0335(8) Uani 1 1 d . . . . .
H39A H 0.154155 0.762703 0.476100 0.050 Uiso 1 1 calc R U . . .
H39B H 0.088399 0.704391 0.438149 0.050 Uiso 1 1 calc R U . . .
H39C H 0.142172 0.733207 0.381306 0.050 Uiso 1 1 calc R U . . .
O9 O 0.73898(15) 0.41025(10) 0.65088(14) 0.0202(4) Uani 1 1 d . . . . .
O10 O 0.83591(15) 0.39453(10) 0.92910(14) 0.0207(4) Uani 1 1 d . . . . .
O11 O 0.98302(18) 0.37832(14) 1.05444(16) 0.0350(6) Uani 1 1 d . . . . .
O12 O 0.65823(16) 0.42136(11) 0.47050(15) 0.0264(5) Uani 1 1 d . . . . .
N5 N 0.92301(17) 0.40856(12) 0.81883(17) 0.0187(5) Uani 1 1 d . . . . .
N6 N 1.1082(2) 0.54190(14) 0.7806(2) 0.0344(7) Uani 1 1 d . . . . .
H6N H 1.099082 0.558526 0.727943 0.041 Uiso 1 1 calc R U . . .
C41 C 1.1796(2) 0.49868(14) 0.9212(2) 0.0221(6) Uani 1 1 d . . . . .
C42 C 1.2599(2) 0.47512(15) 1.0002(2) 0.0248(7) Uani 1 1 d . . . . .
H42 H 1.248947 0.458747 1.049220 0.030 Uiso 1 1 calc R U . . .
C43 C 1.3559(3) 0.47610(17) 1.0056(3) 0.0329(8) Uani 1 1 d . . . . .
H43 H 1.410731 0.460276 1.058956 0.039 Uiso 1 1 calc R U . . .
C44 C 1.3729(3) 0.50004(19) 0.9337(3) 0.0392(9) Uani 1 1 d . . . . .
H44 H 1.439436 0.500600 0.939735 0.047 Uiso 1 1 calc R U . . .
C45 C 1.2954(3) 0.52286(18) 0.8544(3) 0.0378(9) Uani 1 1 d . . . . .
H45 H 1.307152 0.538418 0.805271 0.045 Uiso 1 1 calc R U . . .
C46 C 1.1989(3) 0.52216(16) 0.8492(2) 0.0292(7) Uani 1 1 d . . . . .
C47 C 1.0341(3) 0.53133(17) 0.8079(2) 0.0312(8) Uani 1 1 d . . . . .
H47 H 0.965053 0.541060 0.772460 0.037 Uiso 1 1 calc R U . . .
C48 C 1.0742(2) 0.50481(15) 0.8933(2) 0.0246(7) Uani 1 1 d . . . . .
C49 C 1.0163(2) 0.48066(16) 0.9414(2) 0.0255(7) Uani 1 1 d . . . . .
H49A H 0.953789 0.503691 0.922721 0.031 Uiso 1 1 calc R U . . .
H49B H 1.057000 0.484991 1.009568 0.031 Uiso 1 1 calc R U . . .
C50 C 0.9888(2) 0.41518(15) 0.9181(2) 0.0223(6) Uani 1 1 d . . . . .
H50 H 1.051399 0.391509 0.936003 0.027 Uiso 1 1 calc R U . . .
C51 C 0.9615(2) 0.39987(14) 0.7627(2) 0.0197(6) Uani 1 1 d . . . . .
H51 H 1.032525 0.395263 0.789145 0.024 Uiso 1 1 calc R U . . .
C52 C 0.9055(2) 0.39651(13) 0.6623(2) 0.0191(6) Uani 1 1 d . . . . .
C53 C 0.7999(2) 0.40511(13) 0.6126(2) 0.0177(5) Uani 1 1 d . . . . .
C54 C 0.7585(2) 0.40801(14) 0.5134(2) 0.0197(6) Uani 1 1 d . . . . .
C55 C 0.8165(2) 0.39807(14) 0.4672(2) 0.0229(6) Uani 1 1 d . . . . .
H55 H 0.786383 0.399706 0.401123 0.028 Uiso 1 1 calc R U . . .
C56 C 0.9197(2) 0.38553(15) 0.5179(2) 0.0244(7) Uani 1 1 d . . . . .
H56 H 0.958994 0.377039 0.486272 0.029 Uiso 1 1 calc R U . . .
C57 C 0.9633(2) 0.38569(14) 0.6135(2) 0.0227(6) Uani 1 1 d . . . . .
H57 H 1.033446 0.378408 0.647694 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9321(2) 0.39359(15) 0.9717(2) 0.0238(6) Uani 1 1 d . . . . .
C59 C 0.6087(3) 0.4187(2) 0.3715(2) 0.0362(9) Uani 1 1 d . . . . .
H59A H 0.636754 0.448600 0.346022 0.054 Uiso 1 1 calc R U . . .
H59B H 0.536522 0.425885 0.349254 0.054 Uiso 1 1 calc R U . . .
H59C H 0.618542 0.379806 0.351023 0.054 Uiso 1 1 calc R U . . .
O13 O 0.29686(15) 0.57895(9) 0.42134(14) 0.0186(4) Uani 1 1 d . . . . .
O14 O 0.17674(17) 0.60507(11) 0.59824(15) 0.0265(5) Uani 1 1 d . . . . .
O15 O 0.02724(19) 0.59831(14) 0.59907(17) 0.0380(6) Uani 1 1 d . . . . .
O16 O 0.38970(17) 0.55674(10) 0.32257(16) 0.0243(5) Uani 1 1 d . . . . .
N7 N 0.10506(18) 0.58409(11) 0.41894(18) 0.0187(5) Uani 1 1 d . . . . .
N8 N -0.1603(3) 0.43001(17) 0.2363(3) 0.0520(10) Uani 1 1 d . . . . .
H8N H -0.173459 0.400908 0.196558 0.062 Uiso 1 1 calc R U . . .
C61 C -0.1761(3) 0.50990(16) 0.3098(2) 0.0276(7) Uani 1 1 d . . . . .
C62 C -0.2307(3) 0.55613(18) 0.3217(3) 0.0319(8) Uani 1 1 d . . . . .
H62 H -0.200192 0.581892 0.373418 0.038 Uiso 1 1 calc R U . . .
C63 C -0.3305(3) 0.5638(2) 0.2567(3) 0.0474(11) Uani 1 1 d . . . . .
H63 H -0.367768 0.595460 0.264208 0.057 Uiso 1 1 calc R U . . .
C64 C -0.3769(3) 0.5268(3) 0.1816(3) 0.0572(14) Uani 1 1 d . . . . .
H64 H -0.444996 0.533840 0.138311 0.069 Uiso 1 1 calc R U . . .
C65 C -0.3280(4) 0.4809(3) 0.1681(3) 0.0559(15) Uani 1 1 d . . . . .
H65 H -0.360905 0.455276 0.116586 0.067 Uiso 1 1 calc R U . . .
C66 C -0.2262(3) 0.47201(19) 0.2330(3) 0.0417(10) Uani 1 1 d . . . . .
C67 C -0.0701(4) 0.44037(18) 0.3116(3) 0.0456(11) Uani 1 1 d . . . . .
H67 H -0.011561 0.417062 0.328090 0.055 Uiso 1 1 calc R U . . .
C68 C -0.0744(3) 0.48906(16) 0.3611(3) 0.0294(7) Uani 1 1 d . . . . .
C69 C 0.0015(3) 0.51016(17) 0.4526(3) 0.0307(8) Uani 1 1 d . . . . .
H69A H 0.062502 0.485555 0.472309 0.037 Uiso 1 1 calc R U . . .
H69B H -0.025169 0.504122 0.498462 0.037 Uiso 1 1 calc R U . . .
C70 C 0.0331(2) 0.57569(16) 0.4569(2) 0.0237(6) Uani 1 1 d . . . . .
H70 H -0.027900 0.600336 0.421469 0.028 Uiso 1 1 calc R U . . .
C71 C 0.0746(2) 0.59374(13) 0.3322(2) 0.0183(5) Uani 1 1 d . . . . .
H71 H 0.004410 0.599369 0.295116 0.022 Uiso 1 1 calc R U . . .
C72 C 0.1383(2) 0.59679(13) 0.2859(2) 0.0189(6) Uani 1 1 d . . . . .
C73 C 0.2432(2) 0.58385(12) 0.3316(2) 0.0170(6) Uani 1 1 d . . . . .
C74 C 0.2916(2) 0.57397(14) 0.2733(2) 0.0216(6) Uani 1 1 d . . . . .
C75 C 0.2422(3) 0.58224(15) 0.1784(2) 0.0269(7) Uani 1 1 d . . . . .
H75 H 0.276494 0.575634 0.141652 0.032 Uiso 1 1 calc R U . . .
C76 C 0.1408(3) 0.60051(17) 0.1357(2) 0.0308(8) Uani 1 1 d . . . . .
H76 H 0.107643 0.608197 0.070693 0.037 Uiso 1 1 calc R U . . .
C77 C 0.0906(2) 0.60708(15) 0.1884(2) 0.0243(7) Uani 1 1 d . . . . .
H77 H 0.022033 0.618830 0.159086 0.029 Uiso 1 1 calc R U . . .
C78 C 0.0837(2) 0.59473(16) 0.5593(2) 0.0256(7) Uani 1 1 d . . . . .
C79 C 0.4480(3) 0.5525(2) 0.2726(3) 0.0397(9) Uani 1 1 d . . . . .
H79A H 0.421233 0.520973 0.226461 0.060 Uiso 1 1 calc R U . . .
H79B H 0.518144 0.543879 0.316133 0.060 Uiso 1 1 calc R U . . .
H79C H 0.444717 0.589716 0.240903 0.060 Uiso 1 1 calc R U . . .
O17 O 0.61860(19) 0.52863(12) 0.94603(16) 0.0319(6) Uani 1 1 d . . . . .
C81 C 0.7072(3) 0.51088(17) 0.9828(2) 0.0293(8) Uani 1 1 d . . . . .
H81 H 0.720564 0.474455 0.961917 0.035 Uiso 1 1 calc R U . . .
N17 N 0.7846(2) 0.53906(14) 1.04919(19) 0.0296(6) Uani 1 1 d . . . . .
C82 C 0.7715(3) 0.59486(18) 1.0848(3) 0.0378(9) Uani 1 1 d . . . . .
H82A H 0.699971 0.605391 1.055169 0.057 Uiso 1 1 calc R U . . .
H82B H 0.809889 0.625014 1.071074 0.057 Uiso 1 1 calc R U . . .
H82C H 0.795724 0.592059 1.152330 0.057 Uiso 1 1 calc R U . . .
C83 C 0.8851(3) 0.5137(2) 1.0897(3) 0.0380(9) Uani 1 1 d . . . . .
H83A H 0.881345 0.473103 1.068315 0.057 Uiso 1 1 calc R U . . .
H83B H 0.913356 0.514286 1.157775 0.057 Uiso 1 1 calc R U . . .
H83C H 0.928267 0.536546 1.070331 0.057 Uiso 1 1 calc R U . . .
O18 O 0.4066(2) 0.68798(13) 0.8218(2) 0.0422(7) Uani 1 1 d . . . . .
C84 C 0.3214(3) 0.69673(18) 0.7590(3) 0.0370(8) Uani 1 1 d . . . . .
H84 H 0.292303 0.666951 0.713303 0.044 Uiso 1 1 calc R U . . .
N18 N 0.2668(3) 0.74462(15) 0.7503(2) 0.0380(7) Uani 1 1 d . . . . .
C85 C 0.1654(4) 0.7518(2) 0.6748(3) 0.0549(12) Uani 1 1 d . . . . .
H85A H 0.144933 0.715747 0.637770 0.082 Uiso 1 1 calc R U . . .
H85B H 0.164623 0.784534 0.634924 0.082 Uiso 1 1 calc R U . . .
H85C H 0.118521 0.759998 0.700939 0.082 Uiso 1 1 calc R U . . .
C86 C 0.3064(4) 0.7929(2) 0.8160(4) 0.0684(17) Uani 1 1 d . . . . .
H86A H 0.370490 0.781151 0.867841 0.103 Uiso 1 1 calc R U . . .
H86B H 0.258219 0.802914 0.839903 0.103 Uiso 1 1 calc R U . . .
H86C H 0.317172 0.827015 0.784560 0.103 Uiso 1 1 calc R U . . .
O19 O 0.2515(2) 0.31578(13) 0.4116(2) 0.0428(7) Uani 1 1 d . . . . .
C87 C 0.1952(3) 0.34866(16) 0.3490(2) 0.0297(7) Uani 1 1 d . . . . .
H87 H 0.129498 0.334806 0.308964 0.036 Uiso 1 1 calc R U . . .
N19 N 0.2199(2) 0.40213(13) 0.33359(19) 0.0261(6) Uani 1 1 d . . . . .
C88 C 0.3203(3) 0.42522(17) 0.3868(3) 0.0344(8) Uani 1 1 d . . . . .
H88A H 0.359930 0.397811 0.436920 0.052 Uiso 1 1 calc R U . . .
H88B H 0.316510 0.463159 0.413660 0.052 Uiso 1 1 calc R U . . .
H88C H 0.352630 0.430343 0.345855 0.052 Uiso 1 1 calc R U . . .
C89 C 0.1471(3) 0.43979(17) 0.2627(3) 0.0351(8) Uani 1 1 d . . . . .
H89A H 0.086443 0.417151 0.224400 0.053 Uiso 1 1 calc R U . . .
H89B H 0.176131 0.455372 0.223208 0.053 Uiso 1 1 calc R U . . .
H89C H 0.129532 0.472316 0.292486 0.053 Uiso 1 1 calc R U . . .
O20 O -0.0996(2) 0.20782(15) 0.1231(2) 0.0543(8) Uani 1 1 d . . . . .
C90 C -0.1739(3) 0.1754(2) 0.0888(3) 0.0493(11) Uani 1 1 d . . . . .
H90 H -0.169285 0.138756 0.118486 0.059 Uiso 1 1 calc R U . . .
N20 N -0.2584(3) 0.18694(18) 0.0152(3) 0.0449(8) Uani 1 1 d . . . . .
C91 C -0.2721(5) 0.2415(4) -0.0360(5) 0.088(2) Uani 1 1 d . . . . .
H91A H -0.206730 0.260736 -0.016349 0.132 Uiso 1 1 calc R U . . .
H91B H -0.317021 0.267446 -0.023246 0.132 Uiso 1 1 calc R U . . .
H91C H -0.301760 0.233168 -0.102884 0.132 Uiso 1 1 calc R U . . .
C92 C -0.3450(4) 0.1478(3) -0.0158(4) 0.0621(14) Uani 1 1 d . . . . .
H92A H -0.327179 0.113046 0.024263 0.093 Uiso 1 1 calc R U . . .
H92B H -0.365033 0.135859 -0.080286 0.093 Uiso 1 1 calc R U . . .
H92C H -0.401148 0.168282 -0.012166 0.093 Uiso 1 1 calc R U . . .
O21 O 0.5191(3) 0.34503(16) 0.9364(3) 0.0614(10) Uani 1 1 d . . . . .
N21 N 0.4416(3) 0.25596(17) 0.9023(3) 0.0443(9) Uani 1 1 d . . . . .
C1A C 0.4769(7) 0.3029(4) 0.8766(6) 0.039(2) Uani 0.464(8) 1 d . . P A 1
H1A H 0.471318 0.305583 0.815449 0.047 Uiso 0.464(8) 1 calc R U P A 1
C2A C 0.3964(8) 0.2083(5) 0.8257(8) 0.056(3) Uani 0.464(8) 1 d . . P A 1
H2A H 0.392956 0.223315 0.767165 0.084 Uiso 0.464(8) 1 calc R U P A 1
H2B H 0.328595 0.198095 0.816629 0.084 Uiso 0.464(8) 1 calc R U P A 1
H2C H 0.439206 0.173280 0.844796 0.084 Uiso 0.464(8) 1 calc R U P A 1
C3A C 0.4290(7) 0.2482(5) 0.9801(7) 0.044(3) Uani 0.464(8) 1 d . . P A 1
H3A H 0.452232 0.208965 1.005414 0.066 Uiso 0.464(8) 1 calc R U P A 1
H3B H 0.357580 0.252354 0.964471 0.066 Uiso 0.464(8) 1 calc R U P A 1
H3C H 0.468153 0.277756 1.026586 0.066 Uiso 0.464(8) 1 calc R U P A 1
C1B C 0.4788(6) 0.3058(4) 0.9605(7) 0.051(3) Uani 0.536(8) 1 d . . P A 2
H1B H 0.472740 0.308911 1.016697 0.061 Uiso 0.536(8) 1 calc R U P A 2
C2B C 0.3933(6) 0.2119(4) 0.9353(6) 0.044(2) Uani 0.536(8) 1 d . . P A 2
H2D H 0.326542 0.202463 0.885307 0.066 Uiso 0.536(8) 1 calc R U P A 2
H2E H 0.386353 0.227407 0.989014 0.066 Uiso 0.536(8) 1 calc R U P A 2
H2F H 0.434669 0.176327 0.953704 0.066 Uiso 0.536(8) 1 calc R U P A 2
C3B C 0.4507(7) 0.2517(6) 0.8234(6) 0.062(3) Uani 0.536(8) 1 d . . P A 2
H3D H 0.506563 0.276485 0.827815 0.093 Uiso 0.536(8) 1 calc R U P A 2
H3E H 0.388189 0.264675 0.770880 0.093 Uiso 0.536(8) 1 calc R U P A 2
H3F H 0.464224 0.210842 0.813819 0.093 Uiso 0.536(8) 1 calc R U P A 2
O5W O 0.6453(2) 0.59842(15) 0.5037(2) 0.0447(7) Uani 1 1 d . . . . .
H5W H 0.688551 0.569080 0.519905 0.067 Uiso 1 1 d R U . . .
H5V H 0.685422 0.630059 0.528701 0.067 Uiso 1 1 d R U . . .
O6W O 0.0473(3) 0.16528(18) 0.2912(2) 0.0674(11) Uani 1 1 d . . . . .
H6W H 0.016040 0.181525 0.238238 0.101 Uiso 1 1 d R U . . .
H6V H 0.007540 0.140785 0.297178 0.101 Uiso 1 1 d R U . . .
O7W O 0.1284(3) 0.17003(16) 0.5257(2) 0.0580(9) Uani 1 1 d . . . . .
H7W H 0.065637 0.179863 0.472073 0.087 Uiso 1 1 d R U . . .
H7V H 0.167807 0.180791 0.495889 0.087 Uiso 1 1 d R U . . .
O8W O 0.9421(3) 0.32719(16) 1.1858(2) 0.0611(9) Uani 1 1 d . . . . .
H8W H 0.929216 0.288393 1.166145 0.092 Uiso 1 1 d R U . . .
H8V H 0.933616 0.349393 1.131244 0.092 Uiso 1 1 d R U . . .
O9W O 0.7335(3) 0.37773(17) 1.0400(3) 0.0627(9) Uani 1 1 d . . . . .
H9W H 0.761709 0.387017 0.997378 0.094 Uiso 1 1 d R U . . .
H9V H 0.670657 0.361493 0.991985 0.094 Uiso 1 1 d R U . . .
O10W O 0.8382(3) 0.54289(18) 0.5787(3) 0.0764(12) Uani 1 1 d . . . . .
H1OW H 0.860413 0.508191 0.593937 0.115 Uiso 1 1 d R U . . .
H10V H 0.888603 0.565411 0.593017 0.115 Uiso 1 1 d R U . . .
O11W O 0.2315(2) 0.19931(13) 0.4238(2) 0.0443(7) Uani 1 1 d . . . . .
H11W H 0.228375 0.239203 0.408381 0.066 Uiso 1 1 d R U . . .
H11V H 0.170568 0.190464 0.371820 0.066 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
N5 Ni1 O9 91.64(9) . . ?
N5 Ni1 O10 81.32(9) . . ?
O9 Ni1 O10 172.51(8) . . ?
N5 Ni1 O1 163.52(10) . . ?
O9 Ni1 O1 88.28(8) . . ?
O10 Ni1 O1 97.74(8) . . ?
N5 Ni1 O7 90.11(10) . . ?
O9 Ni1 O7 90.37(9) . . ?
O10 Ni1 O7 92.20(9) . . ?
O1 Ni1 O7 106.37(8) . . ?
N5 Ni1 O4 89.53(10) . . ?
O9 Ni1 O4 93.28(9) . . ?
O10 Ni1 O4 84.14(9) . . ?
O1 Ni1 O4 74.03(8) . . ?
O7 Ni1 O4 176.34(9) . . ?
O1 Ni2 N1 96.78(9) . . ?
O1 Ni2 O6 103.55(8) . . ?
N1 Ni2 O6 159.35(9) . . ?
O1 Ni2 O2 175.14(9) . . ?
N1 Ni2 O2 80.82(9) . . ?
O6 Ni2 O2 78.64(8) . . ?
O1 Ni2 O1W 93.56(9) . . ?
N1 Ni2 O1W 92.37(9) . . ?
O6 Ni2 O1W 90.02(9) . . ?
O2 Ni2 O1W 90.77(9) . . ?
O1 Ni2 O2W 87.11(8) . . ?
N1 Ni2 O2W 89.78(9) . . ?
O6 Ni2 O2W 87.64(8) . . ?
O2 Ni2 O2W 88.65(8) . . ?
O1W Ni2 O2W 177.65(9) . . ?
O5 Ni3 N3 98.30(10) . . ?
O5 Ni3 O2 101.43(9) . . ?
N3 Ni3 O2 159.24(9) . . ?
O5 Ni3 O6 178.65(9) . . ?
N3 Ni3 O6 80.71(9) . . ?
O2 Ni3 O6 79.45(8) . . ?
O5 Ni3 O4W 89.93(9) . . ?
N3 Ni3 O4W 96.99(10) . . ?
O2 Ni3 O4W 89.44(9) . . ?
O6 Ni3 O4W 91.10(9) . . ?
O5 Ni3 O3W 87.16(8) . . ?
N3 Ni3 O3W 89.23(9) . . ?
O2 Ni3 O3W 85.39(8) . . ?
O6 Ni3 O3W 91.91(8) . . ?
O4W Ni3 O3W 173.46(9) . . ?
O13 Ni4 N7 90.75(9) . . ?
O13 Ni4 O14 171.46(9) . . ?
N7 Ni4 O14 81.01(10) . . ?
O13 Ni4 O5 88.75(8) . . ?
N7 Ni4 O5 164.47(9) . . ?
O14 Ni4 O5 99.79(9) . . ?
O13 Ni4 O3 91.03(9) . . ?
N7 Ni4 O3 89.13(9) . . ?
O14 Ni4 O3 86.65(9) . . ?
O5 Ni4 O3 106.41(8) . . ?
O13 Ni4 O8 95.34(9) . . ?
N7 Ni4 O8 90.97(9) . . ?
O14 Ni4 O8 87.08(10) . . ?
O5 Ni4 O8 73.62(8) . . ?
O3 Ni4 O8 173.63(9) . . ?
Ni2 O2W H2W 112.2 . . ?
Ni2 O2W H2V 111.2 . . ?
H2W O2W H2V 100.5 . . ?
Ni2 O1W H1W 119.6 . . ?
Ni2 O1W H1V 114.9 . . ?
H1W O1W H1V 114.8 . . ?
Ni3 O3W H3W 115.5 . . ?
Ni3 O3W H3V 103.2 . . ?
H3W O3W H3V 107.1 . . ?
Ni3 O4W H4W 113.5 . . ?
Ni3 O4W H4V 121.3 . . ?
H4W O4W H4V 111.3 . . ?
C13 O1 Ni2 120.23(17) . . ?
C13 O1 Ni1 116.15(17) . . ?
Ni2 O1 Ni1 114.80(10) . . ?
C18 O2 Ni3 140.9(2) . . ?
C18 O2 Ni2 116.14(19) . . ?
Ni3 O2 Ni2 101.07(9) . . ?
C18 O3 Ni4 128.1(2) . . ?
C14 O4 C19 117.9(3) . . ?
C14 O4 Ni1 113.09(17) . . ?
C19 O4 Ni1 128.8(2) . . ?
C11 N1 C10 121.2(2) . . ?
C11 N1 Ni2 122.5(2) . . ?
C10 N1 Ni2 114.87(18) . . ?
C6 N2 C7 109.0(3) . . ?
C6 N2 H2N 125.5 . . ?
C7 N2 H2N 125.5 . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 C8 133.3(3) . . ?
C6 C1 C8 107.3(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
N2 C6 C5 130.9(3) . . ?
N2 C6 C1 107.5(3) . . ?
C5 C6 C1 121.6(3) . . ?
C8 C7 N2 110.4(3) . . ?
C8 C7 H7 124.8 . . ?
N2 C7 H7 124.8 . . ?
C7 C8 C1 105.9(3) . . ?
C7 C8 C9 128.7(3) . . ?
C1 C8 C9 125.1(3) . . ?
C8 C9 C10 114.3(3) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 C9 111.4(2) . . ?
N1 C10 C18 108.2(2) . . ?
C9 C10 C18 107.0(2) . . ?
N1 C10 H10 110.1 . . ?
C9 C10 H10 110.1 . . ?
C18 C10 H10 110.1 . . ?
N1 C11 C12 125.1(3) . . ?
N1 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C17 C12 C13 119.4(3) . . ?
C17 C12 C11 114.5(3) . . ?
C13 C12 C11 126.1(3) . . ?
O1 C13 C14 117.9(3) . . ?
O1 C13 C12 126.1(3) . . ?
C14 C13 C12 116.0(3) . . ?
C16 C14 O4 123.7(3) . . ?
C16 C14 C13 123.6(3) . . ?
O4 C14 C13 112.7(3) . . ?
C17 C15 C16 119.3(3) . . ?
C17 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C14 C16 C15 119.5(3) . . ?
C14 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C17 C12 122.1(3) . . ?
C15 C17 H17 118.9 . . ?
C12 C17 H17 118.9 . . ?
O3 C18 O2 125.2(3) . . ?
O3 C18 C10 118.8(2) . . ?
O2 C18 C10 115.9(2) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 O5 Ni3 120.36(19) . . ?
C33 O5 Ni4 116.71(18) . . ?
Ni3 O5 Ni4 116.37(10) . . ?
C38 O6 Ni3 117.15(18) . . ?
C38 O6 Ni2 139.39(19) . . ?
Ni3 O6 Ni2 100.41(9) . . ?
C38 O7 Ni1 128.41(19) . . ?
C34 O8 C39 117.5(3) . . ?
C34 O8 Ni4 112.63(18) . . ?
C39 O8 Ni4 128.8(2) . . ?
C31 N3 C30 121.2(3) . . ?
C31 N3 Ni3 122.0(2) . . ?
C30 N3 Ni3 116.05(19) . . ?
C26 N4 C27 109.4(3) . . ?
C26 N4 H4N 125.3 . . ?
C27 N4 H4N 125.3 . . ?
C22 C21 C26 118.4(3) . . ?
C22 C21 C28 134.3(3) . . ?
C26 C21 C28 107.2(3) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 121.9(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 117.9(4) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
N4 C26 C25 130.3(4) . . ?
N4 C26 C21 107.4(3) . . ?
C25 C26 C21 122.3(4) . . ?
C28 C27 N4 110.0(3) . . ?
C28 C27 H27 125.0 . . ?
N4 C27 H27 125.0 . . ?
C27 C28 C21 106.0(3) . . ?
C27 C28 C29 125.7(3) . . ?
C21 C28 C29 128.3(3) . . ?
C28 C29 C30 114.5(3) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N3 C30 C38 108.7(2) . . ?
N3 C30 C29 111.3(2) . . ?
C38 C30 C29 108.1(2) . . ?
N3 C30 H30 109.5 . . ?
C38 C30 H30 109.5 . . ?
C29 C30 H30 109.5 . . ?
N3 C31 C32 125.5(3) . . ?
N3 C31 H31 117.3 . . ?
C32 C31 H31 117.3 . . ?
C37 C32 C33 118.8(3) . . ?
C37 C32 C31 114.6(3) . . ?
C33 C32 C31 126.6(3) . . ?
O5 C33 C34 117.0(3) . . ?
O5 C33 C32 125.8(3) . . ?
C34 C33 C32 117.3(3) . . ?
C35 C34 O8 124.0(3) . . ?
C35 C34 C33 122.8(3) . . ?
O8 C34 C33 113.2(3) . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
O7 C38 O6 124.4(3) . . ?
O7 C38 C30 119.9(2) . . ?
O6 C38 C30 115.7(3) . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C53 O9 Ni1 125.95(18) . . ?
C58 O10 Ni1 114.05(19) . . ?
C54 O12 C59 117.0(3) . . ?
C51 N5 C50 119.6(2) . . ?
C51 N5 Ni1 125.8(2) . . ?
C50 N5 Ni1 114.16(18) . . ?
C47 N6 C46 108.8(3) . . ?
C47 N6 H6N 125.6 . . ?
C46 N6 H6N 125.6 . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 C48 133.6(3) . . ?
C46 C41 C48 107.6(3) . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 121.0(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 117.3(3) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
N6 C46 C45 130.7(3) . . ?
N6 C46 C41 107.0(3) . . ?
C45 C46 C41 122.3(3) . . ?
C48 C47 N6 110.3(3) . . ?
C48 C47 H47 124.9 . . ?
N6 C47 H47 124.9 . . ?
C47 C48 C41 106.3(3) . . ?
C47 C48 C49 126.1(3) . . ?
C41 C48 C49 127.3(3) . . ?
C48 C49 C50 112.4(3) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
N5 C50 C58 108.3(2) . . ?
N5 C50 C49 109.9(3) . . ?
C58 C50 C49 109.0(3) . . ?
N5 C50 H50 109.9 . . ?
C58 C50 H50 109.9 . . ?
C49 C50 H50 109.9 . . ?
N5 C51 C52 125.2(3) . . ?
N5 C51 H51 117.4 . . ?
C52 C51 H51 117.4 . . ?
C53 C52 C57 120.3(3) . . ?
C53 C52 C51 123.8(3) . . ?
C57 C52 C51 115.9(3) . . ?
O9 C53 C52 124.9(3) . . ?
O9 C53 C54 118.5(2) . . ?
C52 C53 C54 116.5(3) . . ?
O12 C54 C55 124.5(3) . . ?
O12 C54 C53 113.5(3) . . ?
C55 C54 C53 122.0(3) . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C52 121.3(3) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
O11 C58 O10 125.0(3) . . ?
O11 C58 C50 117.7(3) . . ?
O10 C58 C50 117.3(3) . . ?
O12 C59 H59A 109.5 . . ?
O12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C73 O13 Ni4 125.19(18) . . ?
C78 O14 Ni4 115.1(2) . . ?
C74 O16 C79 117.0(3) . . ?
C71 N7 C70 120.7(3) . . ?
C71 N7 Ni4 124.1(2) . . ?
C70 N7 Ni4 114.19(19) . . ?
C66 N8 C67 108.6(4) . . ?
C66 N8 H8N 125.7 . . ?
C67 N8 H8N 125.7 . . ?
C62 C61 C66 118.1(4) . . ?
C62 C61 C68 134.2(3) . . ?
C66 C61 C68 107.7(4) . . ?
C63 C62 C61 118.8(4) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C64 C63 C62 121.8(5) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C65 C64 C63 121.6(4) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 118.0(4) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 H65 121.0 . . ?
N8 C66 C61 108.0(4) . . ?
N8 C66 C65 130.3(4) . . ?
C61 C66 C65 121.7(4) . . ?
N8 C67 C68 111.6(4) . . ?
N8 C67 H67 124.2 . . ?
C68 C67 H67 124.2 . . ?
C67 C68 C61 104.1(4) . . ?
C67 C68 C69 128.5(4) . . ?
C61 C68 C69 126.8(3) . . ?
C68 C69 C70 115.9(3) . . ?
C68 C69 H69A 108.3 . . ?
C70 C69 H69A 108.3 . . ?
C68 C69 H69B 108.3 . . ?
C70 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
N7 C70 C78 108.2(2) . . ?
N7 C70 C69 111.7(3) . . ?
C78 C70 C69 108.2(3) . . ?
N7 C70 H70 109.6 . . ?
C78 C70 H70 109.6 . . ?
C69 C70 H70 109.6 . . ?
N7 C71 C72 125.3(3) . . ?
N7 C71 H71 117.4 . . ?
C72 C71 H71 117.4 . . ?
C77 C72 C73 119.5(3) . . ?
C77 C72 C71 117.3(3) . . ?
C73 C72 C71 122.9(3) . . ?
O13 C73 C72 125.0(3) . . ?
O13 C73 C74 118.2(3) . . ?
C72 C73 C74 116.7(3) . . ?
O16 C74 C75 125.5(3) . . ?
O16 C74 C73 112.6(3) . . ?
C75 C74 C73 121.9(3) . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 119.5(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C72 121.7(3) . . ?
C76 C77 H77 119.2 . . ?
C72 C77 H77 119.2 . . ?
O14 C78 O15 124.5(3) . . ?
O14 C78 C70 119.2(3) . . ?
O15 C78 C70 116.3(3) . . ?
O16 C79 H79A 109.5 . . ?
O16 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O16 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O17 C81 N17 125.0(4) . . ?
O17 C81 H81 117.5 . . ?
N17 C81 H81 117.5 . . ?
C81 N17 C82 121.4(3) . . ?
C81 N17 C83 120.7(3) . . ?
C82 N17 C83 117.9(3) . . ?
N17 C82 H82A 109.5 . . ?
N17 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N17 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N17 C83 H83A 109.5 . . ?
N17 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N17 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O18 C84 N18 125.1(4) . . ?
O18 C84 H84 117.5 . . ?
N18 C84 H84 117.5 . . ?
C84 N18 C86 121.1(4) . . ?
C84 N18 C85 122.3(4) . . ?
C86 N18 C85 116.7(4) . . ?
N18 C85 H85A 109.5 . . ?
N18 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N18 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N18 C86 H86A 109.5 . . ?
N18 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N18 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O19 C87 N19 124.5(3) . . ?
O19 C87 H87 117.7 . . ?
N19 C87 H87 117.7 . . ?
C87 N19 C88 121.5(3) . . ?
C87 N19 C89 121.2(3) . . ?
C88 N19 C89 117.2(3) . . ?
N19 C88 H88A 109.5 . . ?
N19 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N19 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N19 C89 H89A 109.5 . . ?
N19 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N19 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O20 C90 N20 126.0(5) . . ?
O20 C90 H90 117.0 . . ?
N20 C90 H90 117.0 . . ?
C90 N20 C91 121.1(5) . . ?
C90 N20 C92 121.9(4) . . ?
C91 N20 C92 116.9(4) . . ?
N20 C91 H91A 109.5 . . ?
N20 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N20 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N20 C92 H92A 109.5 . . ?
N20 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N20 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C1A N21 C3A 128.6(7) . . ?
C3B N21 C1B 120.5(7) . . ?
C3B N21 C2B 124.6(8) . . ?
C1B N21 C2B 114.9(6) . . ?
C1A N21 C2A 114.0(7) . . ?
C3A N21 C2A 116.8(7) . . ?
O21 C1A N21 119.2(7) . . ?
O21 C1A H1A 120.4 . . ?
N21 C1A H1A 120.4 . . ?
N21 C2A H2A 109.5 . . ?
N21 C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
N21 C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
N21 C3A H3A 109.5 . . ?
N21 C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
N21 C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
O21 C1B N21 118.5(8) . . ?
O21 C1B H1B 120.8 . . ?
N21 C1B H1B 120.8 . . ?
N21 C2B H2D 109.5 . . ?
N21 C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
N21 C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
N21 C3B H3D 109.5 . . ?
N21 C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
N21 C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
H5W O5W H5V 103.0 . . ?
H6W O6W H6V 107.7 . . ?
H7W O7W H7V 93.4 . . ?
H8W O8W H8V 105.5 . . ?
H9W O9W H9V 95.0 . . ?
H1OW O10W H10V 107.7 . . ?
H11W O11W H11V 93.4 . . ?
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
Ni1 N5 1.986(2) . ?
Ni1 O9 1.992(2) . ?
Ni1 O10 2.067(2) . ?
Ni1 O1 2.083(2) . ?
Ni1 O7 2.129(2) . ?
Ni1 O4 2.199(2) . ?
Ni2 O1 1.978(2) . ?
Ni2 N1 1.980(2) . ?
Ni2 O6 2.047(2) . ?
Ni2 O2 2.053(2) . ?
Ni2 O1W 2.064(2) . ?
Ni2 O2W 2.099(2) . ?
Ni3 O5 1.961(2) . ?
Ni3 N3 1.970(2) . ?
Ni3 O2 2.020(2) . ?
Ni3 O6 2.045(2) . ?
Ni3 O4W 2.077(2) . ?
Ni3 O3W 2.181(2) . ?
Ni4 O13 1.986(2) . ?
Ni4 N7 1.999(3) . ?
Ni4 O14 2.048(2) . ?
Ni4 O5 2.072(2) . ?
Ni4 O3 2.083(2) . ?
Ni4 O8 2.212(2) . ?
O2W H2W 0.8709 . ?
O2W H2V 0.9601 . ?
O1W H1W 0.8658 . ?
O1W H1V 0.8773 . ?
O3W H3W 0.8094 . ?
O3W H3V 0.8436 . ?
O4W H4W 0.8151 . ?
O4W H4V 0.9557 . ?
O1 C13 1.331(4) . ?
O2 C18 1.267(4) . ?
O3 C18 1.237(4) . ?
O4 C14 1.390(4) . ?
O4 C19 1.431(4) . ?
N1 C11 1.278(4) . ?
N1 C10 1.469(3) . ?
N2 C6 1.365(5) . ?
N2 C7 1.379(4) . ?
N2 H2N 0.8800 . ?
C1 C2 1.398(5) . ?
C1 C6 1.408(5) . ?
C1 C8 1.442(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.358(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.499(4) . ?
C9 C10 1.542(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C18 1.543(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.456(4) . ?
C11 H11 0.9500 . ?
C12 C17 1.415(4) . ?
C12 C13 1.423(4) . ?
C13 C14 1.419(4) . ?
C14 C16 1.372(5) . ?
C15 C17 1.371(5) . ?
C15 C16 1.396(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O5 C33 1.341(4) . ?
O6 C38 1.275(4) . ?
O7 C38 1.240(4) . ?
O8 C34 1.390(4) . ?
O8 C39 1.435(4) . ?
N3 C31 1.275(4) . ?
N3 C30 1.468(4) . ?
N4 C26 1.361(5) . ?
N4 C27 1.376(5) . ?
N4 H4N 0.8800 . ?
C21 C22 1.409(5) . ?
C21 C26 1.416(5) . ?
C21 C28 1.437(5) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(6) . ?
C25 H25 0.9500 . ?
C27 C28 1.369(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.501(4) . ?
C29 C30 1.556(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C38 1.546(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.452(5) . ?
C31 H31 0.9500 . ?
C32 C37 1.417(4) . ?
C32 C33 1.420(5) . ?
C33 C34 1.413(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O9 C53 1.309(4) . ?
O10 C58 1.279(4) . ?
O11 C58 1.248(4) . ?
O12 C54 1.367(4) . ?
O12 C59 1.423(4) . ?
N5 C51 1.282(4) . ?
N5 C50 1.457(4) . ?
N6 C47 1.377(5) . ?
N6 C46 1.379(5) . ?
N6 H6N 0.8800 . ?
C41 C42 1.402(5) . ?
C41 C46 1.417(5) . ?
C41 C48 1.430(5) . ?
C42 C43 1.389(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C47 C48 1.368(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.496(5) . ?
C49 C50 1.549(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C58 1.533(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.449(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.420(4) . ?
C52 C57 1.420(4) . ?
C53 C54 1.430(4) . ?
C54 C55 1.385(4) . ?
C55 C56 1.407(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O13 C73 1.301(4) . ?
O14 C78 1.258(4) . ?
O15 C78 1.267(4) . ?
O16 C74 1.368(4) . ?
O16 C79 1.424(4) . ?
N7 C71 1.276(4) . ?
N7 C70 1.462(4) . ?
N8 C66 1.354(6) . ?
N8 C67 1.365(7) . ?
N8 H8N 0.8800 . ?
C61 C62 1.396(5) . ?
C61 C66 1.415(5) . ?
C61 C68 1.439(5) . ?
C62 C63 1.391(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.346(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.415(7) . ?
C65 H65 0.9500 . ?
C67 C68 1.383(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.476(5) . ?
C69 C70 1.559(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C78 1.532(5) . ?
C70 H70 1.0000 . ?
C71 C72 1.445(4) . ?
C71 H71 0.9500 . ?
C72 C77 1.419(4) . ?
C72 C73 1.425(4) . ?
C73 C74 1.433(4) . ?
C74 C75 1.376(5) . ?
C75 C76 1.410(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.365(5) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O17 C81 1.244(5) . ?
C81 N17 1.332(4) . ?
C81 H81 0.9500 . ?
N17 C82 1.444(5) . ?
N17 C83 1.455(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O18 C84 1.231(5) . ?
C84 N18 1.330(5) . ?
C84 H84 0.9500 . ?
N18 C86 1.454(6) . ?
N18 C85 1.459(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O19 C87 1.233(5) . ?
C87 N19 1.329(5) . ?
C87 H87 0.9500 . ?
N19 C88 1.446(4) . ?
N19 C89 1.449(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O20 C90 1.234(6) . ?
C90 N20 1.308(6) . ?
C90 H90 0.9500 . ?
N20 C91 1.455(8) . ?
N20 C92 1.459(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O21 C1B 1.232(9) . ?
O21 C1A 1.303(10) . ?
N21 C3B 1.337(9) . ?
N21 C1A 1.337(10) . ?
N21 C3A 1.356(9) . ?
N21 C1B 1.418(11) . ?
N21 C2B 1.466(9) . ?
N21 C2A 1.551(11) . ?
C1A H1A 0.9500 . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C1B H1B 0.9500 . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
O5W H5W 0.8825 . ?
O5W H5V 0.9071 . ?
O6W H6W 0.8499 . ?
O6W H6V 0.8500 . ?
O7W H7W 0.9697 . ?
O7W H7V 0.9408 . ?
O8W H8W 0.9299 . ?
O8W H8V 0.9697 . ?
O9W H9W 0.9742 . ?
O9W H9V 0.9787 . ?
O10W H1OW 0.8500 . ?
O10W H10V 0.8500 . ?
O11W H11W 0.9388 . ?
O11W H11V 0.9381 . ?
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
C6 C1 C2 C3 -0.2(5) . . . . ?
C8 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C7 N2 C6 C5 178.1(4) . . . . ?
C7 N2 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 N2 -179.2(4) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C2 C1 C6 N2 179.6(3) . . . . ?
C8 C1 C6 N2 0.6(4) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C8 C1 C6 C5 -177.8(3) . . . . ?
C6 N2 C7 C8 -0.5(4) . . . . ?
N2 C7 C8 C1 0.8(4) . . . . ?
N2 C7 C8 C9 -172.7(3) . . . . ?
C2 C1 C8 C7 -179.7(3) . . . . ?
C6 C1 C8 C7 -0.9(3) . . . . ?
C2 C1 C8 C9 -5.9(5) . . . . ?
C6 C1 C8 C9 173.0(3) . . . . ?
C7 C8 C9 C10 -29.3(4) . . . . ?
C1 C8 C9 C10 158.3(3) . . . . ?
C11 N1 C10 C9 94.2(3) . . . . ?
Ni2 N1 C10 C9 -99.3(2) . . . . ?
C11 N1 C10 C18 -148.5(3) . . . . ?
Ni2 N1 C10 C18 18.0(3) . . . . ?
C8 C9 C10 N1 -76.6(3) . . . . ?
C8 C9 C10 C18 165.4(2) . . . . ?
C10 N1 C11 C12 178.9(3) . . . . ?
Ni2 N1 C11 C12 13.4(4) . . . . ?
N1 C11 C12 C17 178.3(3) . . . . ?
N1 C11 C12 C13 -3.6(5) . . . . ?
Ni2 O1 C13 C14 166.6(2) . . . . ?
Ni1 O1 C13 C14 20.9(3) . . . . ?
Ni2 O1 C13 C12 -13.9(4) . . . . ?
Ni1 O1 C13 C12 -159.7(2) . . . . ?
C17 C12 C13 O1 -177.9(3) . . . . ?
C11 C12 C13 O1 4.1(5) . . . . ?
C17 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C13 C14 -176.4(3) . . . . ?
C19 O4 C14 C16 -10.9(5) . . . . ?
Ni1 O4 C14 C16 164.0(3) . . . . ?
C19 O4 C14 C13 169.2(3) . . . . ?
Ni1 O4 C14 C13 -15.9(3) . . . . ?
O1 C13 C14 C16 177.9(3) . . . . ?
C12 C13 C14 C16 -1.6(5) . . . . ?
O1 C13 C14 O4 -2.2(4) . . . . ?
C12 C13 C14 O4 178.3(3) . . . . ?
O4 C14 C16 C15 -179.0(3) . . . . ?
C13 C14 C16 C15 0.9(5) . . . . ?
C17 C15 C16 C14 0.0(5) . . . . ?
C16 C15 C17 C12 0.0(5) . . . . ?
C13 C12 C17 C15 -0.8(5) . . . . ?
C11 C12 C17 C15 177.4(3) . . . . ?
Ni4 O3 C18 O2 2.2(4) . . . . ?
Ni4 O3 C18 C10 178.64(18) . . . . ?
Ni3 O2 C18 O3 -5.9(5) . . . . ?
Ni2 O2 C18 O3 -166.6(2) . . . . ?
Ni3 O2 C18 C10 177.7(2) . . . . ?
Ni2 O2 C18 C10 16.9(3) . . . . ?
N1 C10 C18 O3 160.6(3) . . . . ?
C9 C10 C18 O3 -79.3(3) . . . . ?
N1 C10 C18 O2 -22.7(3) . . . . ?
C9 C10 C18 O2 97.4(3) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
C28 C21 C22 C23 -177.2(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C27 N4 C26 C25 -177.3(4) . . . . ?
C27 N4 C26 C21 1.2(4) . . . . ?
C24 C25 C26 N4 179.5(4) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C22 C21 C26 N4 179.3(3) . . . . ?
C28 C21 C26 N4 -1.3(4) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
C28 C21 C26 C25 177.4(3) . . . . ?
C26 N4 C27 C28 -0.7(4) . . . . ?
N4 C27 C28 C21 -0.2(4) . . . . ?
N4 C27 C28 C29 177.7(3) . . . . ?
C22 C21 C28 C27 -179.8(4) . . . . ?
C26 C21 C28 C27 0.9(4) . . . . ?
C22 C21 C28 C29 2.3(6) . . . . ?
C26 C21 C28 C29 -176.9(3) . . . . ?
C27 C28 C29 C30 -93.2(4) . . . . ?
C21 C28 C29 C30 84.3(4) . . . . ?
C31 N3 C30 C38 -159.6(3) . . . . ?
Ni3 N3 C30 C38 10.5(3) . . . . ?
C31 N3 C30 C29 81.4(3) . . . . ?
Ni3 N3 C30 C29 -108.5(2) . . . . ?
C28 C29 C30 N3 -68.7(3) . . . . ?
C28 C29 C30 C38 171.9(3) . . . . ?
C30 N3 C31 C32 -178.7(3) . . . . ?
Ni3 N3 C31 C32 11.9(4) . . . . ?
N3 C31 C32 C37 174.3(3) . . . . ?
N3 C31 C32 C33 -4.7(5) . . . . ?
Ni3 O5 C33 C34 173.1(2) . . . . ?
Ni4 O5 C33 C34 22.5(3) . . . . ?
Ni3 O5 C33 C32 -6.7(4) . . . . ?
Ni4 O5 C33 C32 -157.3(2) . . . . ?
C37 C32 C33 O5 -177.2(3) . . . . ?
C31 C32 C33 O5 1.8(5) . . . . ?
C37 C32 C33 C34 3.0(4) . . . . ?
C31 C32 C33 C34 -178.0(3) . . . . ?
C39 O8 C34 C35 -5.7(5) . . . . ?
Ni4 O8 C34 C35 163.2(3) . . . . ?
C39 O8 C34 C33 174.7(3) . . . . ?
Ni4 O8 C34 C33 -16.5(3) . . . . ?
O5 C33 C34 C35 177.7(3) . . . . ?
C32 C33 C34 C35 -2.5(5) . . . . ?
O5 C33 C34 O8 -2.7(4) . . . . ?
C32 C33 C34 O8 177.2(3) . . . . ?
O8 C34 C35 C36 -179.3(3) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
C35 C36 C37 C32 -0.7(5) . . . . ?
C33 C32 C37 C36 -1.5(5) . . . . ?
C31 C32 C37 C36 179.4(3) . . . . ?
Ni1 O7 C38 O6 15.6(4) . . . . ?
Ni1 O7 C38 C30 -166.21(19) . . . . ?
Ni3 O6 C38 O7 -169.7(2) . . . . ?
Ni2 O6 C38 O7 -14.2(5) . . . . ?
Ni3 O6 C38 C30 12.0(3) . . . . ?
Ni2 O6 C38 C30 167.6(2) . . . . ?
N3 C30 C38 O7 167.2(2) . . . . ?
C29 C30 C38 O7 -71.8(3) . . . . ?
N3 C30 C38 O6 -14.5(3) . . . . ?
C29 C30 C38 O6 106.6(3) . . . . ?
C46 C41 C42 C43 0.6(5) . . . . ?
C48 C41 C42 C43 -180.0(4) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C47 N6 C46 C45 180.0(4) . . . . ?
C47 N6 C46 C41 -0.1(4) . . . . ?
C44 C45 C46 N6 179.3(4) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C42 C41 C46 N6 179.8(3) . . . . ?
C48 C41 C46 N6 0.2(4) . . . . ?
C42 C41 C46 C45 -0.3(5) . . . . ?
C48 C41 C46 C45 -179.8(3) . . . . ?
C46 N6 C47 C48 -0.1(4) . . . . ?
N6 C47 C48 C41 0.3(4) . . . . ?
N6 C47 C48 C49 -172.9(3) . . . . ?
C42 C41 C48 C47 -179.7(4) . . . . ?
C46 C41 C48 C47 -0.3(4) . . . . ?
C42 C41 C48 C49 -6.6(6) . . . . ?
C46 C41 C48 C49 172.8(3) . . . . ?
C47 C48 C49 C50 90.8(4) . . . . ?
C41 C48 C49 C50 -81.0(4) . . . . ?
C51 N5 C50 C58 -151.1(3) . . . . ?
Ni1 N5 C50 C58 21.5(3) . . . . ?
C51 N5 C50 C49 89.9(3) . . . . ?
Ni1 N5 C50 C49 -97.4(2) . . . . ?
C48 C49 C50 N5 -62.8(3) . . . . ?
C48 C49 C50 C58 178.7(3) . . . . ?
C50 N5 C51 C52 -175.6(3) . . . . ?
Ni1 N5 C51 C52 12.7(5) . . . . ?
N5 C51 C52 C53 2.9(5) . . . . ?
N5 C51 C52 C57 -179.1(3) . . . . ?
Ni1 O9 C53 C52 -2.6(4) . . . . ?
Ni1 O9 C53 C54 177.2(2) . . . . ?
C57 C52 C53 O9 173.7(3) . . . . ?
C51 C52 C53 O9 -8.3(5) . . . . ?
C57 C52 C53 C54 -6.0(4) . . . . ?
C51 C52 C53 C54 171.9(3) . . . . ?
C59 O12 C54 C55 6.8(5) . . . . ?
C59 O12 C54 C53 -173.2(3) . . . . ?
O9 C53 C54 O12 5.6(4) . . . . ?
C52 C53 C54 O12 -174.7(3) . . . . ?
O9 C53 C54 C55 -174.5(3) . . . . ?
C52 C53 C54 C55 5.3(5) . . . . ?
O12 C54 C55 C56 178.9(3) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C54 C55 C56 C57 -2.7(5) . . . . ?
C55 C56 C57 C52 1.9(5) . . . . ?
C53 C52 C57 C56 2.6(5) . . . . ?
C51 C52 C57 C56 -175.5(3) . . . . ?
Ni1 O10 C58 O11 -167.1(3) . . . . ?
Ni1 O10 C58 C50 15.4(4) . . . . ?
N5 C50 C58 O11 157.9(3) . . . . ?
C49 C50 C58 O11 -82.6(4) . . . . ?
N5 C50 C58 O10 -24.4(4) . . . . ?
C49 C50 C58 O10 95.1(3) . . . . ?
C66 C61 C62 C63 -1.7(5) . . . . ?
C68 C61 C62 C63 179.8(4) . . . . ?
C61 C62 C63 C64 0.6(6) . . . . ?
C62 C63 C64 C65 0.7(7) . . . . ?
C63 C64 C65 C66 -0.9(7) . . . . ?
C67 N8 C66 C61 -0.8(4) . . . . ?
C67 N8 C66 C65 179.1(4) . . . . ?
C62 C61 C66 N8 -178.5(3) . . . . ?
C68 C61 C66 N8 0.3(4) . . . . ?
C62 C61 C66 C65 1.6(5) . . . . ?
C68 C61 C66 C65 -179.6(3) . . . . ?
C64 C65 C66 N8 179.8(4) . . . . ?
C64 C65 C66 C61 -0.2(6) . . . . ?
C66 N8 C67 C68 1.0(4) . . . . ?
N8 C67 C68 C61 -0.7(4) . . . . ?
N8 C67 C68 C69 170.9(3) . . . . ?
C62 C61 C68 C67 178.8(4) . . . . ?
C66 C61 C68 C67 0.2(4) . . . . ?
C62 C61 C68 C69 7.0(6) . . . . ?
C66 C61 C68 C69 -171.6(3) . . . . ?
C67 C68 C69 C70 127.8(4) . . . . ?
C61 C68 C69 C70 -62.3(4) . . . . ?
C71 N7 C70 C78 -152.7(3) . . . . ?
Ni4 N7 C70 C78 16.1(3) . . . . ?
C71 N7 C70 C69 88.3(3) . . . . ?
Ni4 N7 C70 C69 -102.8(3) . . . . ?
C68 C69 C70 N7 -78.9(3) . . . . ?
C68 C69 C70 C78 162.1(3) . . . . ?
C70 N7 C71 C72 -173.4(3) . . . . ?
Ni4 N7 C71 C72 18.8(4) . . . . ?
N7 C71 C72 C77 179.1(3) . . . . ?
N7 C71 C72 C73 5.9(5) . . . . ?
Ni4 O13 C73 C72 -5.0(4) . . . . ?
Ni4 O13 C73 C74 176.92(19) . . . . ?
C77 C72 C73 O13 173.4(3) . . . . ?
C71 C72 C73 O13 -13.6(5) . . . . ?
C77 C72 C73 C74 -8.5(4) . . . . ?
C71 C72 C73 C74 164.5(3) . . . . ?
C79 O16 C74 C75 6.4(5) . . . . ?
C79 O16 C74 C73 -172.8(3) . . . . ?
O13 C73 C74 O16 3.8(4) . . . . ?
C72 C73 C74 O16 -174.5(3) . . . . ?
O13 C73 C74 C75 -175.4(3) . . . . ?
C72 C73 C74 C75 6.3(4) . . . . ?
O16 C74 C75 C76 -179.6(3) . . . . ?
C73 C74 C75 C76 -0.5(5) . . . . ?
C74 C75 C76 C77 -3.3(5) . . . . ?
C75 C76 C77 C72 0.9(5) . . . . ?
C73 C72 C77 C76 5.1(5) . . . . ?
C71 C72 C77 C76 -168.3(3) . . . . ?
Ni4 O14 C78 O15 179.2(3) . . . . ?
Ni4 O14 C78 C70 0.0(4) . . . . ?
N7 C70 C78 O14 -10.6(4) . . . . ?
C69 C70 C78 O14 110.6(3) . . . . ?
N7 C70 C78 O15 170.1(3) . . . . ?
C69 C70 C78 O15 -68.7(4) . . . . ?
O17 C81 N17 C82 -0.4(5) . . . . ?
O17 C81 N17 C83 178.2(3) . . . . ?
O18 C84 N18 C86 1.3(7) . . . . ?
O18 C84 N18 C85 -179.1(4) . . . . ?
O19 C87 N19 C88 4.4(6) . . . . ?
O19 C87 N19 C89 -175.5(4) . . . . ?
O20 C90 N20 C91 1.0(8) . . . . ?
O20 C90 N20 C92 -174.9(5) . . . . ?
C3A N21 C1A O21 10.9(12) . . . . ?
C2A N21 C1A O21 -178.1(7) . . . . ?
C3B N21 C1B O21 0.4(10) . . . . ?
C2B N21 C1B O21 -179.1(6) . . . . ?
