#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:44:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714509.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_7714509
loop_
_publ_author_name
'Hsu, Han-Fang'
'Liu, Guan-Lin'
'Su, Yu-Chia'
'Ko, Bao-Tsan'
_publ_section_title
;
 Bimetallic nickel complexes containing imidazole-based phenolate ligands
 as efficient catalysts for the copolymerization of carbon dioxide with
 epoxides.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              299
_journal_page_last               314
_journal_paper_doi               10.1039/d3dt03084a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'C68 H66 N6 Ni2 O7'
_chemical_formula_sum            'C68 H66 N6 Ni2 O7'
_chemical_formula_weight         1196.68
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-08-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   38.1705(19)
_cell_length_b                   38.1705(19)
_cell_length_c                   22.8167(10)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.62
_cell_volume                     28790(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      181.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            155251
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.394
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0993 after correction.
The Ratio of minimum to maximum transmission is 0.6915.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             11304
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         13242
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0609
_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)+(0.1099P)²+115.7863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9249
_reflns_number_total             13242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03084a2.cif
_cod_data_source_block           et2cni_oac
_cod_depositor_comments
'Adding full bibliography for 7714500--7714509.cif.'
_cod_original_cell_volume        28790(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7714509
_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_max   0.840
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 N6-C41A \\sim N6-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
4. Others
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2)
 Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
5.a Rotating group:
 O5(H5A,H5B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C39(H39A,H39B),
 C41(H41A,H41B), C41A(H41C,H41D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C42A(H42D,H42E,
 H42F), C43(H43A,H43B,H43C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.47670(2) 0.37535(2) 0.74496(2) 0.02981(14) Uani 1 1 d . . . . .
Ni2 Ni 0.49333(2) 0.36298(2) 0.61383(2) 0.02704(13) Uani 1 1 d . . . . .
O1 O 0.49060(7) 0.33938(8) 0.69523(10) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.49293(8) 0.40528(8) 0.66607(10) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.45095(8) 0.33638(9) 0.81568(11) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.39418(13) 0.28412(13) 0.77857(16) 0.0792(13) Uani 1 1 d . . . . .
O5 O 0.41788(9) 0.34989(11) 0.71194(12) 0.0487(8) Uani 1 1 d . . . . .
H5A H 0.426426 0.358711 0.683163 0.073 Uiso 1 1 d GR . . . .
H5B H 0.402376 0.326008 0.727999 0.073 Uiso 1 1 d GR . . . .
O6 O 0.42862(9) 0.33485(10) 0.59857(12) 0.0452(7) Uani 1 1 d . . . . .
O7 O 0.47221(10) 0.38523(10) 0.54486(11) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.48991(9) 0.31057(9) 0.57880(12) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.47941(9) 0.24858(9) 0.59255(13) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.55489(9) 0.40834(9) 0.58985(12) 0.0270(6) Uani 1 1 d . . . . .
N4 N 0.57339(9) 0.45740(9) 0.52434(12) 0.0254(6) Uani 1 1 d . . . . .
N5 N 0.53442(9) 0.39956(9) 0.78439(12) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.47524(11) 0.42460(11) 0.78691(13) 0.0377(8) Uani 1 1 d D . . . .
C1 C 0.51573(10) 0.32588(10) 0.70870(14) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.51870(10) 0.29841(10) 0.67061(14) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.54522(10) 0.28433(11) 0.68266(15) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.546018 0.265118 0.657046 0.033 Uiso 1 1 calc R . . . .
C4 C 0.57063(10) 0.29764(11) 0.73127(15) 0.0283(7) Uani 1 1 d . . . . .
C5 C 0.56788(10) 0.32488(11) 0.76818(15) 0.0274(7) Uani 1 1 d . . . . .
H5 H 0.585413 0.334743 0.801127 0.033 Uiso 1 1 calc R . . . .
C6 C 0.54074(10) 0.33847(10) 0.75935(14) 0.0257(7) Uani 1 1 d . . . . .
C7 C 0.53818(11) 0.36481(11) 0.80665(14) 0.0291(7) Uani 1 1 d . . . . .
H7A H 0.514545 0.347800 0.831849 0.035 Uiso 1 1 calc R . . . .
H7B H 0.562694 0.375482 0.831430 0.035 Uiso 1 1 calc R . . . .
C8 C 0.53148(12) 0.42227(13) 0.83527(15) 0.0340(8) Uani 1 1 d . . . . .
H8A H 0.558523 0.438902 0.853189 0.041 Uiso 1 1 calc R . . . .
H8B H 0.513200 0.403061 0.865223 0.041 Uiso 1 1 calc R . . . .
C9 C 0.51529(13) 0.44935(14) 0.81506(17) 0.0395(9) Uani 1 1 d . . . . .
H9A H 0.512703 0.464022 0.849050 0.047 Uiso 1 1 calc R . . . .
H9B H 0.534383 0.469568 0.786796 0.047 Uiso 1 1 calc R . . . .
C10 C 0.46799(14) 0.44793(15) 0.73992(16) 0.0409(10) Uani 1 1 d . . . . .
H10A H 0.442766 0.429229 0.718861 0.049 Uiso 1 1 calc R . . . .
H10B H 0.463797 0.468886 0.758828 0.049 Uiso 1 1 calc R . . . .
C11 C 0.50168(13) 0.46810(13) 0.69592(16) 0.0363(9) Uani 1 1 d . . . . .
C12 C 0.51183(12) 0.44481(12) 0.65894(15) 0.0297(8) Uani 1 1 d . . . . .
C13 C 0.54287(12) 0.46532(11) 0.61669(14) 0.0290(8) Uani 1 1 d . . . . .
C14 C 0.56367(13) 0.50761(12) 0.61464(15) 0.0336(8) Uani 1 1 d . . . . .
H14 H 0.585476 0.521036 0.587848 0.040 Uiso 1 1 calc R . . . .
C15 C 0.55353(14) 0.53064(13) 0.65044(17) 0.0404(9) Uani 1 1 d . . . . .
C16 C 0.52232(14) 0.51006(14) 0.69055(16) 0.0412(10) Uani 1 1 d . . . . .
H16 H 0.514792 0.525247 0.715245 0.049 Uiso 1 1 calc R . . . .
C17 C 0.48424(11) 0.34128(12) 0.45631(15) 0.0305(8) Uani 1 1 d . . . . .
H17 H 0.507928 0.359212 0.477569 0.037 Uiso 1 1 calc R . . . .
C18 C 0.47482(13) 0.35462(13) 0.40524(17) 0.0369(8) Uani 1 1 d . . . . .
H18 H 0.491611 0.381659 0.392226 0.044 Uiso 1 1 calc R . . . .
C19 C 0.44079(12) 0.32828(13) 0.37340(17) 0.0386(9) Uani 1 1 d . . . . .
H19 H 0.434379 0.337183 0.338224 0.046 Uiso 1 1 calc R . . . .
C20 C 0.41633(12) 0.28935(13) 0.39258(18) 0.0411(10) Uani 1 1 d . . . . .
H20 H 0.393217 0.271224 0.370414 0.049 Uiso 1 1 calc R . . . .
C21 C 0.42533(12) 0.27653(13) 0.44412(17) 0.0385(9) Uani 1 1 d . . . . .
H21 H 0.407833 0.249746 0.457563 0.046 Uiso 1 1 calc R . . . .
C22 C 0.45961(11) 0.30217(12) 0.47679(15) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.46969(11) 0.28676(11) 0.52989(15) 0.0294(7) Uani 1 1 d . . . . .
C24 C 0.46288(12) 0.24860(12) 0.53835(15) 0.0320(8) Uani 1 1 d . . . . .
C25 C 0.44255(14) 0.21091(13) 0.50357(17) 0.0402(9) Uani 1 1 d . . . . .
C26 C 0.46269(17) 0.20573(16) 0.45641(19) 0.0536(12) Uani 1 1 d . . . . .
H26 H 0.488630 0.227106 0.445292 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4452(2) 0.1696(2) 0.4256(2) 0.0748(18) Uani 1 1 d . . . . .
H27 H 0.459090 0.166230 0.393569 0.090 Uiso 1 1 calc R . . . .
C28 C 0.4081(2) 0.1391(2) 0.4415(3) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.396141 0.114451 0.420201 0.090 Uiso 1 1 calc R . . . .
C29 C 0.38750(19) 0.14340(16) 0.4877(3) 0.0662(16) Uani 1 1 d . . . . .
H29 H 0.361506 0.121790 0.498058 0.079 Uiso 1 1 calc R . . . .
C30 C 0.40492(15) 0.17979(14) 0.5196(2) 0.0532(12) Uani 1 1 d . . . . .
H30 H 0.390943 0.182880 0.551843 0.064 Uiso 1 1 calc R . . . .
C31 C 0.47835(12) 0.21336(11) 0.61662(15) 0.0321(8) Uani 1 1 d . . . . .
C32 C 0.50249(14) 0.19988(13) 0.59142(18) 0.0413(9) Uani 1 1 d . . . . .
H32 H 0.520483 0.214758 0.560480 0.050 Uiso 1 1 calc R . . . .
C33 C 0.50027(17) 0.16468(16) 0.6115(2) 0.0530(12) Uani 1 1 d . . . . .
H33 H 0.516787 0.155323 0.594400 0.064 Uiso 1 1 calc R . . . .
C34 C 0.47417(19) 0.14318(15) 0.6563(2) 0.0576(14) Uani 1 1 d . . . . .
H34 H 0.472640 0.118989 0.670189 0.069 Uiso 1 1 calc R . . . .
C35 C 0.45010(18) 0.15694(14) 0.68105(19) 0.0552(13) Uani 1 1 d . . . . .
H35 H 0.432040 0.141871 0.711821 0.066 Uiso 1 1 calc R . . . .
C36 C 0.45186(14) 0.19227(12) 0.66181(17) 0.0398(9) Uani 1 1 d . . . . .
H36 H 0.435433 0.201687 0.679064 0.048 Uiso 1 1 calc R . . . .
C37 C 0.49571(10) 0.28653(11) 0.61542(14) 0.0254(7) Uani 1 1 d . . . . .
C38 C 0.60120(12) 0.28412(12) 0.74073(17) 0.0356(8) Uani 1 1 d . . . . .
H38A H 0.587060 0.254935 0.748258 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.618313 0.298502 0.774418 0.053 Uiso 1 1 calc GR . . . .
H38C H 0.618078 0.290132 0.705653 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.56867(11) 0.42546(11) 0.74464(15) 0.0292(7) Uani 1 1 d . . . . .
H39A H 0.565708 0.448697 0.732234 0.035 Uiso 1 1 calc R . . . .
H39B H 0.566381 0.409594 0.709073 0.035 Uiso 1 1 calc R . . . .
C40 C 0.61064(12) 0.44169(13) 0.76984(18) 0.0391(9) Uani 1 1 d . . . . .
H40A H 0.630816 0.459048 0.740806 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.614835 0.419085 0.779824 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.613472 0.457470 0.805204 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.4406(3) 0.4077(4) 0.8298(4) 0.037(2) Uani 0.71(3) 1 d D U P A 1
H41A H 0.443279 0.388272 0.855601 0.045 Uiso 0.71(3) 1 calc R . P A 1
H41B H 0.415127 0.392196 0.807459 0.045 Uiso 0.71(3) 1 calc R . P A 1
C41A C 0.4485(5) 0.4202(9) 0.8366(9) 0.037(2) Uani 0.29(3) 1 d D U P A 2
H41C H 0.451324 0.446760 0.846328 0.045 Uiso 0.29(3) 1 calc R . P A 2
H41D H 0.456179 0.410145 0.871512 0.045 Uiso 0.29(3) 1 calc R . P A 2
C42 C 0.4368(3) 0.4388(3) 0.8690(3) 0.062(2) Uani 0.653(8) 1 d D U P A 1
H42A H 0.430899 0.456270 0.844490 0.093 Uiso 0.653(8) 1 calc GR . P A 1
H42B H 0.462260 0.455306 0.890094 0.093 Uiso 0.653(8) 1 calc GR . P A 1
H42C H 0.414822 0.424408 0.897297 0.093 Uiso 0.653(8) 1 calc GR . P A 1
C42A C 0.4043(5) 0.3899(5) 0.8191(6) 0.062(2) Uani 0.347(8) 1 d D U P A 2
H42D H 0.401237 0.390766 0.776590 0.093 Uiso 0.347(8) 1 calc GR . P A 2
H42E H 0.386069 0.397298 0.838871 0.093 Uiso 0.347(8) 1 calc GR . P A 2
H42F H 0.397504 0.362557 0.830886 0.093 Uiso 0.347(8) 1 calc GR . P A 2
C43 C 0.57540(18) 0.57621(15) 0.6452(2) 0.0583(13) Uani 1 1 d . . . . .
H43A H 0.599773 0.585345 0.621297 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.583042 0.588308 0.684326 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.557560 0.584518 0.626600 0.087 Uiso 1 1 calc GR . . . .
C44 C 0.55549(11) 0.44294(11) 0.57790(14) 0.0270(7) Uani 1 1 d . . . . .
C45 C 0.57425(10) 0.40152(11) 0.54324(14) 0.0249(7) Uani 1 1 d . . . . .
C46 C 0.58250(10) 0.36765(10) 0.54144(15) 0.0257(7) Uani 1 1 d . . . . .
C47 C 0.59829(11) 0.35818(11) 0.58934(16) 0.0302(8) Uani 1 1 d . . . . .
H47 H 0.602194 0.372315 0.625201 0.036 Uiso 1 1 calc R . . . .
C48 C 0.60853(11) 0.32789(12) 0.58524(18) 0.0361(9) Uani 1 1 d . . . . .
H48 H 0.619688 0.321782 0.618243 0.043 Uiso 1 1 calc R . . . .
C49 C 0.60260(13) 0.30687(13) 0.5339(2) 0.0427(10) Uani 1 1 d . . . . .
H49 H 0.609587 0.286271 0.531364 0.051 Uiso 1 1 calc R . . . .
C50 C 0.58652(14) 0.31580(14) 0.4863(2) 0.0465(11) Uani 1 1 d . . . . .
H50 H 0.581980 0.300991 0.450934 0.056 Uiso 1 1 calc R . . . .
C51 C 0.57685(13) 0.34617(13) 0.48936(17) 0.0382(9) Uani 1 1 d . . . . .
H51 H 0.566302 0.352488 0.455830 0.046 Uiso 1 1 calc R . . . .
C52 C 0.58551(11) 0.43116(11) 0.50212(14) 0.0256(7) Uani 1 1 d . . . . .
C53 C 0.60656(11) 0.43757(11) 0.44539(15) 0.0282(7) Uani 1 1 d . . . . .
C54 C 0.64287(13) 0.43810(14) 0.44257(18) 0.0417(10) Uani 1 1 d . . . . .
H54 H 0.654777 0.435047 0.477334 0.050 Uiso 1 1 calc R . . . .
C55 C 0.66226(16) 0.44311(17) 0.3886(2) 0.0553(13) Uani 1 1 d . . . . .
H55 H 0.687174 0.443215 0.386888 0.066 Uiso 1 1 calc R . . . .
C56 C 0.64568(17) 0.44785(16) 0.3385(2) 0.0576(13) Uani 1 1 d . . . . .
H56 H 0.658948 0.451176 0.301979 0.069 Uiso 1 1 calc R . . . .
C57 C 0.60962(16) 0.44780(14) 0.34093(17) 0.0491(11) Uani 1 1 d . . . . .
H57 H 0.598278 0.451612 0.306114 0.059 Uiso 1 1 calc R . . . .
C58 C 0.58989(13) 0.44225(12) 0.39366(16) 0.0354(8) Uani 1 1 d . . . . .
H58 H 0.564697 0.441611 0.394759 0.042 Uiso 1 1 calc R . . . .
C59 C 0.57426(12) 0.48998(11) 0.49037(14) 0.0281(7) Uani 1 1 d . . . . .
C60 C 0.61107(13) 0.52267(12) 0.47530(16) 0.0344(8) Uani 1 1 d . . . . .
H60 H 0.635693 0.524685 0.488108 0.041 Uiso 1 1 calc R . . . .
C61 C 0.61102(15) 0.55303(13) 0.44027(18) 0.0427(10) Uani 1 1 d . . . . .
H61 H 0.635923 0.576009 0.429232 0.051 Uiso 1 1 calc R . . . .
C62 C 0.57514(16) 0.54957(14) 0.42201(17) 0.0455(11) Uani 1 1 d . . . . .
H62 H 0.575353 0.570185 0.398409 0.055 Uiso 1 1 calc R . . . .
C63 C 0.53893(15) 0.51647(15) 0.43768(17) 0.0440(10) Uani 1 1 d . . . . .
H63 H 0.514320 0.514507 0.424911 0.053 Uiso 1 1 calc R . . . .
C64 C 0.53780(13) 0.48569(13) 0.47207(15) 0.0357(8) Uani 1 1 d . . . . .
H64 H 0.512833 0.462586 0.482543 0.043 Uiso 1 1 calc R . . . .
C65 C 0.41737(13) 0.30336(15) 0.82039(19) 0.0457(10) Uani 1 1 d . . . . .
C66 C 0.40511(15) 0.28572(15) 0.88078(19) 0.0503(11) Uani 1 1 d . . . . .
H66A H 0.427064 0.283079 0.898480 0.075 Uiso 1 1 calc GR . . . .
H66B H 0.380724 0.259006 0.878238 0.075 Uiso 1 1 calc GR . . . .
H66C H 0.399527 0.303571 0.905012 0.075 Uiso 1 1 calc GR . . . .
C67 C 0.43646(14) 0.35936(15) 0.55674(17) 0.0426(10) Uani 1 1 d . . . . .
C68 C 0.40226(18) 0.3555(2) 0.5188(2) 0.0659(16) Uani 1 1 d . . . . .
H68A H 0.410716 0.381241 0.498826 0.099 Uiso 1 1 calc GR . . . .
H68B H 0.378618 0.348611 0.543406 0.099 Uiso 1 1 calc GR . . . .
H68C H 0.395244 0.334158 0.489660 0.099 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 39.76(6) . . ?
O1 Ni1 O2 77.28(9) . . ?
O1 Ni1 O3 97.97(11) . . ?
O1 Ni1 O5 93.83(11) . . ?
O1 Ni1 N5 88.05(10) . . ?
O1 Ni1 N6 165.84(12) . . ?
O2 Ni1 Ni2 38.93(7) . . ?
O2 Ni1 O3 168.89(11) . . ?
O2 Ni1 O5 84.14(11) . . ?
O2 Ni1 N5 99.84(11) . . ?
O2 Ni1 N6 92.09(11) . . ?
O3 Ni1 Ni2 133.65(8) . . ?
O3 Ni1 O5 86.19(12) . . ?
O3 Ni1 N5 89.94(11) . . ?
O3 Ni1 N6 94.08(12) . . ?
O5 Ni1 Ni2 80.66(8) . . ?
O5 Ni1 N5 175.90(12) . . ?
O5 Ni1 N6 94.36(13) . . ?
N5 Ni1 Ni2 103.04(8) . . ?
N5 Ni1 N6 84.55(12) . . ?
N6 Ni1 Ni2 130.94(9) . . ?
O1 Ni2 Ni1 39.79(7) . . ?
O1 Ni2 O6 97.64(11) . . ?
O1 Ni2 O7 154.35(11) . . ?
O1 Ni2 N1 87.75(10) . . ?
O1 Ni2 N3 112.05(10) . . ?
O2 Ni2 Ni1 39.89(7) . . ?
O2 Ni2 O1 78.25(10) . . ?
O2 Ni2 O6 91.65(11) . . ?
O2 Ni2 O7 87.79(10) . . ?
O2 Ni2 N1 165.72(11) . . ?
O2 Ni2 N3 87.08(11) . . ?
O6 Ni2 Ni1 87.81(8) . . ?
O6 Ni2 N3 149.29(11) . . ?
O7 Ni2 Ni1 119.90(8) . . ?
O7 Ni2 O6 61.00(12) . . ?
O7 Ni2 N3 88.30(12) . . ?
N1 Ni2 Ni1 125.83(8) . . ?
N1 Ni2 O6 87.38(12) . . ?
N1 Ni2 O7 104.09(11) . . ?
N1 Ni2 N3 100.96(11) . . ?
N3 Ni2 Ni1 109.77(8) . . ?
Ni2 O1 Ni1 100.45(10) . . ?
C1 O1 Ni1 127.6(2) . . ?
C1 O1 Ni2 119.5(2) . . ?
Ni2 O2 Ni1 101.18(11) . . ?
C12 O2 Ni1 125.8(2) . . ?
C12 O2 Ni2 128.8(2) . . ?
C65 O3 Ni1 130.9(3) . . ?
C67 O6 Ni2 88.0(3) . . ?
C67 O7 Ni2 90.4(2) . . ?
C23 N1 Ni2 132.3(2) . . ?
C37 N1 Ni2 117.6(2) . . ?
C37 N1 C23 106.2(3) . . ?
C24 N2 C31 122.8(3) . . ?
C37 N2 C24 107.9(3) . . ?
C37 N2 C31 129.3(3) . . ?
C44 N3 Ni2 108.4(2) . . ?
C44 N3 C45 106.3(3) . . ?
C45 N3 Ni2 120.4(2) . . ?
C44 N4 C52 108.2(3) . . ?
C44 N4 C59 127.8(3) . . ?
C52 N4 C59 123.3(3) . . ?
C7 N5 Ni1 107.3(2) . . ?
C8 N5 Ni1 102.8(2) . . ?
C8 N5 C7 108.7(3) . . ?
C8 N5 C39 112.7(3) . . ?
C39 N5 Ni1 114.1(2) . . ?
C39 N5 C7 110.8(3) . . ?
C9 N6 Ni1 106.4(2) . . ?
C9 N6 C10 111.6(4) . . ?
C9 N6 C41 113.3(6) . . ?
C10 N6 Ni1 107.2(2) . . ?
C10 N6 C41 109.6(5) . . ?
C41 N6 Ni1 108.5(5) . . ?
C41A N6 Ni1 124.4(12) . . ?
C41A N6 C9 100.0(8) . . ?
C41A N6 C10 107.1(13) . . ?
O1 C1 C2 119.1(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 117.6(3) . . ?
C1 C2 C37 120.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C37 119.2(3) . . ?
C2 C3 C4 121.7(3) . . ?
C3 C4 C38 120.4(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C38 122.2(3) . . ?
C4 C5 C6 123.0(3) . . ?
C1 C6 C7 123.4(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 117.0(3) . . ?
N5 C7 C6 114.5(3) . . ?
N5 C8 C9 109.6(3) . . ?
N6 C9 C8 109.8(3) . . ?
C11 C10 N6 114.5(3) . . ?
C12 C11 C10 120.6(4) . . ?
C16 C11 C10 119.6(4) . . ?
C16 C11 C12 119.7(4) . . ?
O2 C12 C11 118.8(3) . . ?
O2 C12 C13 122.9(3) . . ?
C11 C12 C13 118.3(4) . . ?
C12 C13 C44 120.9(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C44 119.3(3) . . ?
C15 C14 C13 122.2(4) . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C43 120.9(4) . . ?
C16 C15 C43 121.7(4) . . ?
C15 C16 C11 122.6(4) . . ?
C22 C17 C18 121.1(3) . . ?
C19 C18 C17 119.6(4) . . ?
C20 C19 C18 120.1(4) . . ?
C19 C20 C21 120.0(4) . . ?
C20 C21 C22 121.2(4) . . ?
C17 C22 C21 117.9(3) . . ?
C17 C22 C23 122.2(3) . . ?
C21 C22 C23 119.9(3) . . ?
N1 C23 C22 124.2(3) . . ?
C24 C23 N1 109.3(3) . . ?
C24 C23 C22 126.4(3) . . ?
N2 C24 C25 119.7(3) . . ?
C23 C24 N2 106.5(3) . . ?
C23 C24 C25 133.8(3) . . ?
C26 C25 C24 119.6(4) . . ?
C30 C25 C24 120.6(4) . . ?
C30 C25 C26 119.6(4) . . ?
C27 C26 C25 120.5(6) . . ?
C28 C27 C26 119.7(6) . . ?
C27 C28 C29 121.1(5) . . ?
C28 C29 C30 119.9(6) . . ?
C25 C30 C29 119.2(5) . . ?
C32 C31 N2 118.5(3) . . ?
C32 C31 C36 121.4(4) . . ?
C36 C31 N2 120.0(4) . . ?
C33 C32 C31 119.7(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 119.7(4) . . ?
C34 C35 C36 121.4(4) . . ?
C31 C36 C35 117.8(4) . . ?
N1 C37 N2 110.2(3) . . ?
N1 C37 C2 126.9(3) . . ?
N2 C37 C2 122.7(3) . . ?
N5 C39 C40 116.0(3) . . ?
N6 C41 C42 116.4(8) . . ?
N6 C41A C42A 108.7(13) . . ?
N3 C44 N4 109.7(3) . . ?
N3 C44 C13 127.1(3) . . ?
N4 C44 C13 123.0(3) . . ?
N3 C45 C46 123.4(3) . . ?
C52 C45 N3 110.3(3) . . ?
C52 C45 C46 126.2(3) . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 C51 118.6(3) . . ?
C51 C46 C45 120.0(3) . . ?
C46 C47 C48 120.2(4) . . ?
C49 C48 C47 120.6(4) . . ?
C50 C49 C48 119.6(4) . . ?
C49 C50 C51 120.5(4) . . ?
C50 C51 C46 120.5(4) . . ?
N4 C52 C53 123.3(3) . . ?
C45 C52 N4 105.4(3) . . ?
C45 C52 C53 131.3(3) . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 C58 118.6(3) . . ?
C58 C53 C52 121.2(3) . . ?
C53 C54 C55 120.2(4) . . ?
C56 C55 C54 120.5(4) . . ?
C55 C56 C57 119.8(4) . . ?
C56 C57 C58 120.3(4) . . ?
C57 C58 C53 120.6(4) . . ?
C60 C59 N4 119.0(3) . . ?
C60 C59 C64 122.9(3) . . ?
C64 C59 N4 118.0(3) . . ?
C59 C60 C61 117.8(4) . . ?
C62 C61 C60 120.3(4) . . ?
C61 C62 C63 120.4(4) . . ?
C62 C63 C64 120.9(4) . . ?
C59 C64 C63 117.7(4) . . ?
O3 C65 C66 117.0(4) . . ?
O4 C65 O3 125.4(4) . . ?
O4 C65 C66 117.6(4) . . ?
O6 C67 C68 119.2(5) . . ?
O7 C67 O6 120.6(4) . . ?
O7 C67 C68 120.1(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 3.1429(6) . ?
Ni1 O1 2.045(2) . ?
Ni1 O2 2.055(2) . ?
Ni1 O3 2.079(3) . ?
Ni1 O5 2.091(3) . ?
Ni1 N5 2.117(3) . ?
Ni1 N6 2.135(3) . ?
Ni2 O1 2.044(2) . ?
Ni2 O2 2.013(2) . ?
Ni2 O6 2.173(3) . ?
Ni2 O7 2.129(3) . ?
Ni2 N1 2.097(3) . ?
Ni2 N3 2.180(3) . ?
O1 C1 1.332(4) . ?
O2 C12 1.317(5) . ?
O3 C65 1.276(5) . ?
O4 C65 1.258(6) . ?
O6 C67 1.263(6) . ?
O7 C67 1.250(6) . ?
N1 C23 1.402(4) . ?
N1 C37 1.339(4) . ?
N2 C24 1.388(4) . ?
N2 C31 1.434(5) . ?
N2 C37 1.363(5) . ?
N3 C44 1.337(5) . ?
N3 C45 1.392(4) . ?
N4 C44 1.374(4) . ?
N4 C52 1.392(4) . ?
N4 C59 1.452(4) . ?
N5 C7 1.493(4) . ?
N5 C8 1.486(4) . ?
N5 C39 1.489(5) . ?
N6 C9 1.483(5) . ?
N6 C10 1.505(5) . ?
N6 C41 1.505(7) . ?
N6 C41A 1.477(14) . ?
C1 C2 1.409(5) . ?
C1 C6 1.421(5) . ?
C2 C3 1.390(5) . ?
C2 C37 1.471(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.382(5) . ?
C4 C38 1.509(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.511(5) . ?
C8 C9 1.517(5) . ?
C10 C11 1.505(6) . ?
C11 C12 1.413(5) . ?
C11 C16 1.393(6) . ?
C12 C13 1.421(5) . ?
C13 C14 1.399(5) . ?
C13 C44 1.469(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.392(6) . ?
C15 C43 1.511(6) . ?
C17 C18 1.389(5) . ?
C17 C22 1.388(5) . ?
C18 C19 1.386(6) . ?
C19 C20 1.373(6) . ?
C20 C21 1.381(5) . ?
C21 C22 1.395(5) . ?
C22 C23 1.479(5) . ?
C23 C24 1.359(5) . ?
C24 C25 1.478(5) . ?
C25 C26 1.393(6) . ?
C25 C30 1.379(7) . ?
C26 C27 1.384(7) . ?
C27 C28 1.358(10) . ?
C28 C29 1.371(9) . ?
C29 C30 1.407(7) . ?
C31 C32 1.385(6) . ?
C31 C36 1.386(5) . ?
C32 C33 1.381(6) . ?
C33 C34 1.376(8) . ?
C34 C35 1.386(7) . ?
C35 C36 1.388(6) . ?
C39 C40 1.513(5) . ?
C41 C42 1.552(12) . ?
C41A C42A 1.547(17) . ?
C45 C46 1.477(5) . ?
C45 C52 1.363(5) . ?
C46 C47 1.380(5) . ?
C46 C51 1.398(5) . ?
C47 C48 1.396(5) . ?
C48 C49 1.373(6) . ?
C49 C50 1.372(6) . ?
C50 C51 1.383(6) . ?
C52 C53 1.478(5) . ?
C53 C54 1.378(5) . ?
C53 C58 1.394(5) . ?
C54 C55 1.400(6) . ?
C55 C56 1.362(7) . ?
C56 C57 1.377(7) . ?
C57 C58 1.378(6) . ?
C59 C60 1.377(6) . ?
C59 C64 1.382(5) . ?
C60 C61 1.408(5) . ?
C61 C62 1.373(7) . ?
C62 C63 1.374(7) . ?
C63 C64 1.396(6) . ?
C65 C66 1.502(6) . ?
C67 C68 1.511(6) . ?
