#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:02:46 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707157.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_7707157
loop_
_publ_author_name
'Xu, Shuyun'
'Chen, Xuemeng'
'Luo, Gen'
'Gao, Wei'
_publ_section_title
;
 Nickel complexes based on BIAN ligands: transformation and catalysis on
 ethylene polymerization.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7356
_journal_page_last               7363
_journal_paper_doi               10.1039/d1dt00649e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C72 H80 N4 Ni2 O2'
_chemical_formula_sum            'C72 H80 N4 Ni2 O2'
_chemical_formula_weight         1150.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.498(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2628(9)
_cell_length_b                   29.492(2)
_cell_length_c                   19.3880(14)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.47
_cell_volume                     7403.8(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      239.98
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39284
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         13037
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+3.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9364
_reflns_number_total             13037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00649e1.cif
_cod_data_source_block           Complex_3b
_cod_depositor_comments
'Adding full bibliography for 7707155--7707157.cif.'
_cod_original_cell_volume        7403.9(9)
_cod_database_code               7707157
_shelx_shelxl_version_number     2014/7
_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_max   0.927
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C22, C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C58(H58), C22(H22), C70(H70), C19(H19), C55(H55), C34(H34), C67(H67), C31(H31)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C10(H10), C39(H39), C15(H15), C17(H17), C16(H16), C8(H8), C40(H40),
 C46(H46), C53(H53), C27(H27), C44(H44), C3(H3), C9(H9), C29(H29), C51(H51),
 C52(H52), C45(H45), C5(H5), C65(H65), C4(H4), C28(H28), C63(H63), C64(H64)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C60(H60A,H60B,H60C), C68(H68A,H68B,
 H68C), C23(H23A,H23B,H23C), C69(H69A,H69B,H69C), C24(H24A,H24B,H24C), C36(H36A,
 H36B,H36C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C32(H32A,H32B,H32C),
 C35(H35A,H35B,H35C), C72(H72A,H72B,H72C), C33(H33A,H33B,H33C), C71(H71A,H71B,
 H71C), C59(H59A,H59B,H59C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.98016(3) 0.27893(2) 0.16633(2) 0.04010(12) Uani 1 1 d . . . . .
Ni2 Ni 0.93937(3) 0.36823(2) 0.16013(2) 0.04106(12) Uani 1 1 d . . . . .
O1 O 0.87055(15) 0.31589(7) 0.16037(13) 0.0586(6) Uani 1 1 d . . . . .
N2 N 1.09083(16) 0.23919(8) 0.15929(12) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.91316(17) 0.22502(7) 0.18377(12) 0.0380(5) Uani 1 1 d . . . . .
N4 N 1.01571(17) 0.42284(8) 0.17626(13) 0.0401(6) Uani 1 1 d . . . . .
O2 O 1.04870(15) 0.33108(7) 0.16660(14) 0.0592(6) Uani 1 1 d . . . . .
C47 C 0.7944(2) 0.49397(10) 0.13297(17) 0.0494(8) Uani 1 1 d . . . . .
N3 N 0.82318(17) 0.40750(8) 0.13695(13) 0.0411(6) Uani 1 1 d . . . . .
C2 C 0.9626(2) 0.14075(10) 0.20301(17) 0.0469(7) Uani 1 1 d . . . . .
C12 C 1.0706(2) 0.19682(10) 0.17008(16) 0.0416(7) Uani 1 1 d . . . . .
C37 C 0.9589(2) 0.45880(10) 0.16684(15) 0.0426(7) Uani 1 1 d . . . . .
C13 C 0.8151(2) 0.22151(9) 0.20357(16) 0.0390(7) Uani 1 1 d . . . . .
C7 C 1.0568(2) 0.12141(10) 0.19324(17) 0.0476(7) Uani 1 1 d . . . . .
C41 C 0.9417(4) 0.60182(12) 0.1693(2) 0.0802(12) Uani 1 1 d . . . . .
H41 H 0.9333 0.6335 0.1696 0.096 Uiso 1 1 calc R . . . .
C14 C 0.8114(2) 0.22234(10) 0.27454(17) 0.0464(7) Uani 1 1 d . . . . .
C10 C 1.2176(3) 0.13890(11) 0.15996(19) 0.0589(9) Uani 1 1 d . . . . .
H10 H 1.2633 0.1593 0.1454 0.071 Uiso 1 1 calc R . . . .
C50 C 0.6831(2) 0.39619(11) 0.03296(18) 0.0540(8) Uani 1 1 d . . . . .
C39 C 1.0564(3) 0.53686(11) 0.19040(18) 0.0590(9) Uani 1 1 d . . . . .
H39 H 1.1238 0.5253 0.2039 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7258(2) 0.21904(11) 0.14987(17) 0.0510(8) Uani 1 1 d . . . . .
C15 C 0.7155(3) 0.21721(12) 0.2916(2) 0.0610(9) Uani 1 1 d . . . . .
H15 H 0.7109 0.2167 0.3393 0.073 Uiso 1 1 calc R . . . .
C11 C 1.1246(2) 0.15326(10) 0.17238(16) 0.0447(7) Uani 1 1 d . . . . .
C48 C 0.8489(2) 0.45020(10) 0.14364(16) 0.0439(7) Uani 1 1 d . . . . .
C49 C 0.7167(2) 0.39543(9) 0.10661(17) 0.0436(7) Uani 1 1 d . . . . .
C54 C 0.6533(2) 0.38358(11) 0.15234(18) 0.0517(8) Uani 1 1 d . . . . .
C61 C 1.1257(2) 0.42684(10) 0.19993(18) 0.0460(7) Uani 1 1 d . . . . .
C26 C 1.2697(2) 0.26450(11) 0.18854(19) 0.0553(8) Uani 1 1 d . . . . .
C17 C 0.6325(3) 0.21405(13) 0.1701(2) 0.0673(10) Uani 1 1 d . . . . .
H17 H 0.5713 0.2114 0.1353 0.081 Uiso 1 1 calc R . . . .
C25 C 1.1849(2) 0.25008(10) 0.13746(17) 0.0445(7) Uani 1 1 d . . . . .
C16 C 0.6280(3) 0.21290(12) 0.2399(2) 0.0672(10) Uani 1 1 d . . . . .
H16 H 0.5639 0.2091 0.2525 0.081 Uiso 1 1 calc R . . . .
C8 C 1.1776(3) 0.06181(12) 0.1908(2) 0.0746(11) Uani 1 1 d . . . . .
H8 H 1.1978 0.0313 0.1968 0.090 Uiso 1 1 calc R . . . .
C40 C 1.0389(3) 0.58383(12) 0.1875(2) 0.0745(11) Uani 1 1 d . . . . .
H40 H 1.0958 0.6036 0.1985 0.089 Uiso 1 1 calc R . . . .
C30 C 1.1872(3) 0.24555(12) 0.06605(19) 0.0582(9) Uani 1 1 d . . . . .
C38 C 0.9736(2) 0.50831(10) 0.17318(16) 0.0470(7) Uani 1 1 d . . . . .
C58 C 0.6915(3) 0.38285(13) 0.2312(2) 0.0656(10) Uani 1 1 d . . . . .
H58 H 0.7679 0.3831 0.2406 0.079 Uiso 1 1 calc R . . . .
C42 C 0.8533(3) 0.57358(11) 0.15014(19) 0.0633(10) Uani 1 1 d . . . . .
C22 C 0.7330(3) 0.22204(15) 0.0726(2) 0.0761(11) Uani 1 1 d . U . . .
H22 H 0.8039 0.2324 0.0722 0.091 Uiso 1 1 calc R . . . .
C20 C 0.9086(4) 0.27842(14) 0.3606(3) 0.1015(16) Uani 1 1 d . . . . .
H20A H 0.9062 0.3001 0.3227 0.152 Uiso 1 1 calc GR . . . .
H20B H 0.9711 0.2831 0.3966 0.152 Uiso 1 1 calc GR . . . .
H20C H 0.8488 0.2826 0.3813 0.152 Uiso 1 1 calc GR . . . .
C46 C 0.6937(3) 0.50750(12) 0.1107(2) 0.0652(10) Uani 1 1 d . . . . .
H46 H 0.6401 0.4863 0.0972 0.078 Uiso 1 1 calc R . . . .
C66 C 1.1675(3) 0.43223(11) 0.2713(2) 0.0625(10) Uani 1 1 d . . . . .
C53 C 0.5500(3) 0.37341(12) 0.1206(2) 0.0658(10) Uani 1 1 d . . . . .
H53 H 0.5038 0.3659 0.1493 0.079 Uiso 1 1 calc R . . . .
C1 C 0.9702(2) 0.18892(10) 0.18629(16) 0.0432(7) Uani 1 1 d . . . . .
C6 C 1.0808(3) 0.07529(11) 0.20350(19) 0.0595(9) Uani 1 1 d . . . . .
C43 C 0.8730(3) 0.52664(10) 0.15276(17) 0.0496(8) Uani 1 1 d . . . . .
C27 C 1.3610(3) 0.27326(13) 0.1650(3) 0.0755(12) Uani 1 1 d . . . . .
H27 H 1.4204 0.2828 0.1976 0.091 Uiso 1 1 calc R . . . .
C21 C 0.9220(4) 0.19604(15) 0.3913(2) 0.0918(14) Uani 1 1 d . . . . .
H21A H 0.8645 0.1982 0.4146 0.138 Uiso 1 1 calc GR . . . .
H21B H 0.9859 0.2022 0.4251 0.138 Uiso 1 1 calc GR . . . .
H21C H 0.9245 0.1657 0.3723 0.138 Uiso 1 1 calc GR . . . .
C62 C 1.1871(3) 0.42272(12) 0.1500(2) 0.0657(10) Uani 1 1 d . . . . .
C44 C 0.7497(4) 0.58638(13) 0.1278(2) 0.0792(12) Uani 1 1 d . . . . .
H44 H 0.7323 0.6173 0.1259 0.095 Uiso 1 1 calc R . . . .
C70 C 1.1006(3) 0.43224(13) 0.3259(2) 0.0744(11) Uani 1 1 d . . . . .
H70 H 1.0305 0.4418 0.3013 0.089 Uiso 1 1 calc R . . . .
C3 C 0.8917(3) 0.11305(11) 0.22324(19) 0.0588(9) Uani 1 1 d . . . . .
H3 H 0.8286 0.1247 0.2301 0.071 Uiso 1 1 calc R . . . .
C60 C 0.6600(5) 0.34033(19) 0.2643(3) 0.127(2) Uani 1 1 d . . . . .
H60A H 0.5853 0.3387 0.2554 0.190 Uiso 1 1 calc GR . . . .
H60B H 0.6881 0.3409 0.3148 0.190 Uiso 1 1 calc GR . . . .
H60C H 0.6864 0.3140 0.2439 0.190 Uiso 1 1 calc GR . . . .
C19 C 0.9081(3) 0.23047(12) 0.33141(18) 0.0617(9) Uani 1 1 d . . . . .
H19 H 0.9682 0.2277 0.3090 0.074 Uiso 1 1 calc R . . . .
C9 C 1.2421(3) 0.09244(13) 0.1698(2) 0.0738(11) Uani 1 1 d . . . . .
H9 H 1.3056 0.0822 0.1617 0.089 Uiso 1 1 calc R . . . .
C29 C 1.2805(3) 0.25480(14) 0.0471(2) 0.0790(12) Uani 1 1 d . . . . .
H29 H 1.2852 0.2518 -0.0004 0.095 Uiso 1 1 calc R . . . .
C51 C 0.5801(3) 0.38512(13) 0.0062(2) 0.0709(11) Uani 1 1 d . . . . .
H51 H 0.5546 0.3852 -0.0430 0.085 Uiso 1 1 calc R . . . .
C68 C 1.1993(5) 0.37967(17) 0.0385(3) 0.1186(19) Uani 1 1 d . . . . .
H68A H 1.2617 0.3940 0.0306 0.178 Uiso 1 1 calc GR . . . .
H68B H 1.1571 0.3700 -0.0064 0.178 Uiso 1 1 calc GR . . . .
H68C H 1.2175 0.3535 0.0690 0.178 Uiso 1 1 calc GR . . . .
C52 C 0.5155(3) 0.37426(13) 0.0493(3) 0.0764(12) Uani 1 1 d . . . . .
H52 H 0.4461 0.3673 0.0295 0.092 Uiso 1 1 calc R . . . .
C55 C 0.7552(3) 0.40653(15) -0.0160(2) 0.0730(11) Uani 1 1 d . . . . .
H55 H 0.8108 0.4263 0.0101 0.088 Uiso 1 1 calc R . . . .
C45 C 0.6737(3) 0.55503(15) 0.1088(2) 0.0824(13) Uani 1 1 d . . . . .
H45 H 0.6052 0.5651 0.0938 0.099 Uiso 1 1 calc R . . . .
C23 C 0.6610(5) 0.2570(2) 0.0336(3) 0.126(2) Uani 1 1 d . U . . .
H23A H 0.5903 0.2485 0.0335 0.190 Uiso 1 1 calc GR . . . .
H23B H 0.6699 0.2591 -0.0146 0.190 Uiso 1 1 calc GR . . . .
H23C H 0.6760 0.2862 0.0567 0.190 Uiso 1 1 calc GR . . . .
C5 C 1.0055(3) 0.04827(12) 0.2243(2) 0.0748(11) Uani 1 1 d . . . . .
H5 H 1.0176 0.0171 0.2318 0.090 Uiso 1 1 calc R . . . .
C65 C 1.2744(3) 0.43603(13) 0.2925(3) 0.0878(14) Uani 1 1 d . . . . .
H65 H 1.3055 0.4402 0.3405 0.105 Uiso 1 1 calc R . . . .
C4 C 0.9151(3) 0.06645(12) 0.2337(2) 0.0727(11) Uani 1 1 d . . . . .
H4 H 0.8664 0.0473 0.2477 0.087 Uiso 1 1 calc R . . . .
C34 C 1.2633(3) 0.27023(14) 0.2641(2) 0.0752(11) Uani 1 1 d . . . . .
H34 H 1.1891 0.2734 0.2647 0.090 Uiso 1 1 calc R . . . .
C69 C 1.1159(5) 0.45653(19) 0.0302(3) 0.138(2) Uani 1 1 d . . . . .
H69A H 1.0696 0.4755 0.0501 0.207 Uiso 1 1 calc GR . . . .
H69B H 1.0837 0.4489 -0.0182 0.207 Uiso 1 1 calc GR . . . .
H69C H 1.1798 0.4728 0.0311 0.207 Uiso 1 1 calc GR . . . .
C28 C 1.3647(3) 0.26807(14) 0.0958(3) 0.0840(14) Uani 1 1 d . . . . .
H28 H 1.4268 0.2738 0.0815 0.101 Uiso 1 1 calc R . . . .
C24 C 0.7200(7) 0.1783(2) 0.0378(3) 0.188(3) Uani 1 1 d . U . . .
H24A H 0.7727 0.1576 0.0621 0.282 Uiso 1 1 calc GR . . . .
H24B H 0.7262 0.1818 -0.0109 0.282 Uiso 1 1 calc GR . . . .
H24C H 0.6523 0.1663 0.0388 0.282 Uiso 1 1 calc GR . . . .
C63 C 1.2926(3) 0.42701(14) 0.1741(3) 0.0910(15) Uani 1 1 d . . . . .
H63 H 1.3360 0.4253 0.1417 0.109 Uiso 1 1 calc R . . . .
C67 C 1.1390(4) 0.41337(15) 0.0734(2) 0.0828(13) Uani 1 1 d . . . . .
H67 H 1.0714 0.3990 0.0728 0.099 Uiso 1 1 calc R . . . .
C64 C 1.3342(3) 0.43357(14) 0.2427(4) 0.1033(19) Uani 1 1 d . . . . .
H64 H 1.4062 0.4366 0.2572 0.124 Uiso 1 1 calc R . . . .
C31 C 1.0912(3) 0.23287(16) 0.0110(2) 0.0804(12) Uani 1 1 d . . . . .
H31 H 1.0435 0.2167 0.0354 0.096 Uiso 1 1 calc R . . . .
C36 C 1.3171(5) 0.31229(18) 0.2991(3) 0.129(2) Uani 1 1 d . . . . .
H36A H 1.3911 0.3089 0.3048 0.193 Uiso 1 1 calc GR . . . .
H36B H 1.3005 0.3163 0.3450 0.193 Uiso 1 1 calc GR . . . .
H36C H 1.2939 0.3386 0.2698 0.193 Uiso 1 1 calc GR . . . .
C56 C 0.7034(4) 0.4317(2) -0.0827(3) 0.127(2) Uani 1 1 d . . . . .
H56A H 0.6541 0.4118 -0.1124 0.190 Uiso 1 1 calc GR . . . .
H56B H 0.7552 0.4412 -0.1081 0.190 Uiso 1 1 calc GR . . . .
H56C H 0.6677 0.4581 -0.0701 0.190 Uiso 1 1 calc GR . . . .
C57 C 0.8055(5) 0.36324(19) -0.0339(3) 0.124(2) Uani 1 1 d . . . . .
H57A H 0.8368 0.3475 0.0094 0.186 Uiso 1 1 calc GR . . . .
H57B H 0.8583 0.3706 -0.0598 0.186 Uiso 1 1 calc GR . . . .
H57C H 0.7537 0.3440 -0.0627 0.186 Uiso 1 1 calc GR . . . .
C32 C 1.1125(5) 0.2021(2) -0.0468(3) 0.129(2) Uani 1 1 d . . . . .
H32A H 1.1535 0.2183 -0.0746 0.193 Uiso 1 1 calc GR . . . .
H32B H 1.0476 0.1929 -0.0770 0.193 Uiso 1 1 calc GR . . . .
H32C H 1.1500 0.1756 -0.0257 0.193 Uiso 1 1 calc GR . . . .
C35 C 1.3020(5) 0.22845(18) 0.3074(3) 0.133(2) Uani 1 1 d . . . . .
H35A H 1.2664 0.2019 0.2847 0.200 Uiso 1 1 calc GR . . . .
H35B H 1.2886 0.2316 0.3544 0.200 Uiso 1 1 calc GR . . . .
H35C H 1.3756 0.2252 0.3107 0.200 Uiso 1 1 calc GR . . . .
C72 C 1.0914(5) 0.38428(18) 0.3520(3) 0.136(2) Uani 1 1 d . . . . .
H72A H 1.0651 0.3646 0.3121 0.204 Uiso 1 1 calc GR . . . .
H72B H 1.0445 0.3839 0.3840 0.204 Uiso 1 1 calc GR . . . .
H72C H 1.1589 0.3737 0.3766 0.204 Uiso 1 1 calc GR . . . .
C33 C 1.0369(5) 0.2757(2) -0.0222(3) 0.156(3) Uani 1 1 d . . . . .
H33A H 1.0244 0.2957 0.0148 0.234 Uiso 1 1 calc GR . . . .
H33B H 0.9716 0.2676 -0.0530 0.234 Uiso 1 1 calc GR . . . .
H33C H 1.0801 0.2910 -0.0494 0.234 Uiso 1 1 calc GR . . . .
C71 C 1.1361(5) 0.4651(2) 0.3859(3) 0.132(2) Uani 1 1 d . . . . .
H71A H 1.2051 0.4569 0.4111 0.197 Uiso 1 1 calc GR . . . .
H71B H 1.0892 0.4638 0.4179 0.197 Uiso 1 1 calc GR . . . .
H71C H 1.1367 0.4955 0.3672 0.197 Uiso 1 1 calc GR . . . .
C59 C 0.6587(6) 0.4248(2) 0.2642(3) 0.152(3) Uani 1 1 d . . . . .
H59A H 0.6831 0.4514 0.2432 0.228 Uiso 1 1 calc GR . . . .
H59B H 0.6878 0.4245 0.3146 0.228 Uiso 1 1 calc GR . . . .
H59C H 0.5840 0.4257 0.2561 0.228 Uiso 1 1 calc GR . . . .
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
O1 Ni1 Ni2 41.54(6) . . ?
O1 Ni1 N2 172.36(11) . . ?
O1 Ni1 N1 96.70(9) . . ?
N2 Ni1 Ni2 138.62(7) . . ?
N1 Ni1 Ni2 137.39(7) . . ?
N1 Ni1 N2 83.95(10) . . ?
O2 Ni1 Ni2 41.69(6) . . ?
O2 Ni1 O1 83.23(9) . . ?
O2 Ni1 N2 97.48(9) . . ?
O2 Ni1 N1 169.75(11) . . ?
O1 Ni2 Ni1 41.74(6) . . ?
O1 Ni2 N4 170.57(11) . . ?
O1 Ni2 O2 83.03(9) . . ?
O1 Ni2 N3 97.93(9) . . ?
N4 Ni2 Ni1 137.04(7) . . ?
N4 Ni2 N3 84.15(10) . . ?
O2 Ni2 Ni1 41.30(6) . . ?
O2 Ni2 N4 96.45(9) . . ?
O2 Ni2 N3 170.49(11) . . ?
N3 Ni2 Ni1 138.81(7) . . ?
Ni2 O1 Ni1 96.72(9) . . ?
C12 N2 Ni1 112.92(18) . . ?
C12 N2 C25 118.8(2) . . ?
C25 N2 Ni1 127.92(18) . . ?
C13 N1 Ni1 126.66(17) . . ?
C1 N1 Ni1 113.82(19) . . ?
C1 N1 C13 118.9(2) . . ?
C37 N4 Ni2 113.66(19) . . ?
C37 N4 C61 119.9(2) . . ?
C61 N4 Ni2 126.37(18) . . ?
Ni1 O2 Ni2 97.01(9) . . ?
C46 C47 C48 135.7(3) . . ?
C46 C47 C43 119.9(3) . . ?
C43 C47 C48 104.4(3) . . ?
C48 N3 Ni2 112.53(19) . . ?
C48 N3 C49 119.2(2) . . ?
C49 N3 Ni2 127.86(18) . . ?
C7 C2 C1 104.7(3) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 136.7(3) . . ?
N2 C12 C11 136.7(3) . . ?
N2 C12 C1 114.7(2) . . ?
C1 C12 C11 108.5(2) . . ?
N4 C37 C48 114.6(3) . . ?
N4 C37 C38 137.7(3) . . ?
C48 C37 C38 107.7(2) . . ?
C14 C13 N1 119.4(2) . . ?
C14 C13 C18 122.3(3) . . ?
C18 C13 N1 118.3(3) . . ?
C11 C7 C2 113.7(3) . . ?
C6 C7 C2 123.3(3) . . ?
C6 C7 C11 123.0(3) . . ?
C40 C41 C42 121.2(3) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C19 121.2(3) . . ?
C15 C14 C19 121.1(3) . . ?
C11 C10 C9 117.7(3) . . ?
C49 C50 C55 122.5(3) . . ?
C51 C50 C49 116.5(3) . . ?
C51 C50 C55 121.0(3) . . ?
C38 C39 C40 118.8(4) . . ?
C13 C18 C22 120.4(3) . . ?
C17 C18 C13 117.3(3) . . ?
C17 C18 C22 122.3(3) . . ?
C16 C15 C14 120.8(3) . . ?
C7 C11 C12 104.7(2) . . ?
C10 C11 C12 135.7(3) . . ?
C10 C11 C7 119.6(3) . . ?
N3 C48 C47 136.3(3) . . ?
N3 C48 C37 115.0(2) . . ?
C37 C48 C47 108.7(3) . . ?
C50 C49 N3 118.4(3) . . ?
C54 C49 N3 118.2(3) . . ?
C54 C49 C50 123.4(3) . . ?
C49 C54 C58 122.3(3) . . ?
C49 C54 C53 116.1(3) . . ?
C53 C54 C58 121.6(3) . . ?
C66 C61 N4 119.2(3) . . ?
C66 C61 C62 122.4(3) . . ?
C62 C61 N4 118.4(3) . . ?
C25 C26 C27 116.4(4) . . ?
C25 C26 C34 121.5(3) . . ?
C27 C26 C34 122.1(3) . . ?
C16 C17 C18 121.1(3) . . ?
C26 C25 N2 118.5(3) . . ?
C26 C25 C30 123.1(3) . . ?
C30 C25 N2 118.4(3) . . ?
C15 C16 C17 120.7(3) . . ?
C9 C8 C6 121.1(3) . . ?
C41 C40 C39 122.1(4) . . ?
C25 C30 C31 121.7(3) . . ?
C29 C30 C25 117.0(3) . . ?
C29 C30 C31 121.3(4) . . ?
C39 C38 C37 135.7(3) . . ?
C39 C38 C43 119.5(3) . . ?
C43 C38 C37 104.8(3) . . ?
C54 C58 C60 112.4(4) . . ?
C59 C58 C54 110.9(4) . . ?
C59 C58 C60 111.8(4) . . ?
C43 C42 C41 115.5(3) . . ?
C44 C42 C41 128.5(4) . . ?
C44 C42 C43 116.0(4) . . ?
C23 C22 C18 111.6(4) . . ?
C24 C22 C18 112.3(4) . . ?
C24 C22 C23 112.3(5) . . ?
C47 C46 C45 117.2(4) . . ?
C61 C66 C70 121.9(3) . . ?
C61 C66 C65 117.8(4) . . ?
C65 C66 C70 120.2(4) . . ?
C52 C53 C54 121.5(3) . . ?
N1 C1 C2 137.3(3) . . ?
N1 C1 C12 114.4(3) . . ?
C12 C1 C2 108.3(2) . . ?
C7 C6 C8 115.7(3) . . ?
C7 C6 C5 116.0(3) . . ?
C5 C6 C8 128.3(3) . . ?
C47 C43 C38 114.3(3) . . ?
C42 C43 C47 122.8(3) . . ?
C42 C43 C38 122.8(3) . . ?
C28 C27 C26 121.0(4) . . ?
C61 C62 C67 120.8(3) . . ?
C63 C62 C61 117.2(4) . . ?
C63 C62 C67 122.0(4) . . ?
C45 C44 C42 121.4(4) . . ?
C72 C70 C66 109.5(4) . . ?
C71 C70 C66 113.9(4) . . ?
C71 C70 C72 112.1(4) . . ?
C2 C3 C4 118.6(3) . . ?
C14 C19 C20 110.6(3) . . ?
C14 C19 C21 113.1(3) . . ?
C20 C19 C21 110.2(3) . . ?
C8 C9 C10 122.9(3) . . ?
C28 C29 C30 121.2(4) . . ?
C52 C51 C50 121.7(4) . . ?
C51 C52 C53 120.8(3) . . ?
C50 C55 C56 113.6(3) . . ?
C57 C55 C50 110.0(4) . . ?
C57 C55 C56 110.9(4) . . ?
C44 C45 C46 122.6(4) . . ?
C4 C5 C6 121.1(3) . . ?
C64 C65 C66 119.5(5) . . ?
C5 C4 C3 122.4(3) . . ?
C26 C34 C36 114.1(4) . . ?
C26 C34 C35 111.5(4) . . ?
C36 C34 C35 110.4(4) . . ?
C29 C28 C27 121.4(4) . . ?
C64 C63 C62 121.2(4) . . ?
C62 C67 C68 114.0(4) . . ?
C62 C67 C69 112.4(4) . . ?
C69 C67 C68 111.4(4) . . ?
C63 C64 C65 121.9(4) . . ?
C30 C31 C33 109.9(4) . . ?
C32 C31 C30 113.9(4) . . ?
C32 C31 C33 109.3(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 Ni2 2.6863(5) . ?
Ni1 O1 1.8006(19) . ?
Ni1 N2 1.906(2) . ?
Ni1 N1 1.887(2) . ?
Ni1 O2 1.786(2) . ?
Ni2 O1 1.794(2) . ?
Ni2 N4 1.892(2) . ?
Ni2 O2 1.8001(19) . ?
Ni2 N3 1.902(2) . ?
N2 C12 1.304(4) . ?
N2 C25 1.438(3) . ?
N1 C13 1.438(3) . ?
N1 C1 1.301(4) . ?
N4 C37 1.291(4) . ?
N4 C61 1.437(4) . ?
C47 C48 1.472(4) . ?
C47 C46 1.371(4) . ?
C47 C43 1.411(4) . ?
N3 C48 1.304(4) . ?
N3 C49 1.451(3) . ?
C2 C7 1.424(4) . ?
C2 C1 1.465(4) . ?
C2 C3 1.366(4) . ?
C12 C11 1.466(4) . ?
C12 C1 1.452(4) . ?
C37 C48 1.453(4) . ?
C37 C38 1.475(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.399(4) . ?
C7 C11 1.418(4) . ?
C7 C6 1.401(4) . ?
C41 C40 1.367(6) . ?
C41 C42 1.421(5) . ?
C14 C15 1.390(4) . ?
C14 C19 1.519(5) . ?
C10 C11 1.374(4) . ?
C10 C9 1.412(5) . ?
C50 C49 1.401(4) . ?
C50 C51 1.392(5) . ?
C50 C55 1.517(5) . ?
C39 C40 1.404(5) . ?
C39 C38 1.366(4) . ?
C18 C17 1.385(5) . ?
C18 C22 1.523(5) . ?
C15 C16 1.365(5) . ?
C49 C54 1.392(4) . ?
C54 C58 1.503(5) . ?
C54 C53 1.408(5) . ?
C61 C66 1.384(5) . ?
C61 C62 1.397(5) . ?
C26 C25 1.394(4) . ?
C26 C27 1.408(5) . ?
C26 C34 1.496(5) . ?
C17 C16 1.369(5) . ?
C25 C30 1.398(5) . ?
C8 C6 1.416(5) . ?
C8 C9 1.364(5) . ?
C30 C29 1.393(5) . ?
C30 C31 1.521(5) . ?
C38 C43 1.415(4) . ?
C58 C60 1.508(6) . ?
C58 C59 1.500(6) . ?
C42 C43 1.408(4) . ?
C42 C44 1.400(5) . ?
C22 C23 1.495(6) . ?
C22 C24 1.449(7) . ?
C20 C19 1.523(5) . ?
C46 C45 1.426(5) . ?
C66 C70 1.521(6) . ?
C66 C65 1.393(5) . ?
C53 C52 1.359(5) . ?
C6 C5 1.404(5) . ?
C27 C28 1.362(6) . ?
C21 C19 1.523(5) . ?
C62 C63 1.383(5) . ?
C62 C67 1.510(6) . ?
C44 C45 1.358(6) . ?
C70 C72 1.516(6) . ?
C70 C71 1.508(6) . ?
C3 C4 1.414(5) . ?
C29 C28 1.354(6) . ?
C51 C52 1.358(6) . ?
C68 C67 1.523(6) . ?
C55 C56 1.519(6) . ?
C55 C57 1.515(6) . ?
C5 C4 1.361(5) . ?
C65 C64 1.379(7) . ?
C34 C36 1.516(6) . ?
C34 C35 1.516(6) . ?
C69 C67 1.518(6) . ?
C63 C64 1.338(7) . ?
C31 C32 1.513(6) . ?
C31 C33 1.525(7) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.871 0.000 0.000 775.7 138.4 ?
2 0.000 0.000 0.500 70.9 0.0 ?
3 -0.139 0.500 0.500 775.7 138.4 ?
4 0.129 0.221 0.355 26.5 0.0 ?
5 0.371 0.721 0.145 26.5 0.0 ?
6 0.500 0.500 0.000 70.9 0.0 ?
7 0.629 0.279 0.855 26.5 0.0 ?
8 0.871 0.779 0.645 26.5 0.0 ?
