#------------------------------------------------------------------------------
#$Date: 2017-10-04 23:14:30 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044413.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_7044413
loop_
_publ_author_name
'Li, Chen-Yu'
'Su, Yu-Chia'
'Lin, Chia-Her'
'Huang, Hsi-Ya'
'Tsai, Chen-Yen'
'Lee, Ting-Yu'
'Ko, Bao-Tsan'
_publ_section_title
;
 Synthesis and characterization of trimetallic cobalt, zinc and nickel
 complexes containing amine-bis(benzotriazole phenolate) ligands:
 efficient catalysts for coupling of carbon dioxide with epoxides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02841E
_journal_year                    2017
_chemical_formula_sum            'C68 H74 N16 Ni3 O10'
_chemical_formula_weight         1451.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.1870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3010(11)
_cell_length_b                   14.6377(5)
_cell_length_c                   21.7838(14)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.35
_cell_volume                     7395.3(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.845
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+4.8732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8239
_reflns_number_total             9184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02841e2.cif
_cod_data_source_block           complex_3
_cod_database_code               7044413
_shelx_shelxl_version_number     2016/6
_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   0.704
_shelx_estimated_absorpt_t_max   0.866
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ni1 Ni 0.88956(2) 0.13361(2) 0.03902(2) 0.01430(6) Uani 1 1 d . . .
Ni2 Ni 1.000000 0.03804(2) 0.250000 0.01267(6) Uani 1 2 d S T P
O1 O 0.85591(4) 0.25525(7) -0.02496(6) 0.0196(2) Uani 1 1 d . . .
O2 O 0.92540(4) 0.02416(6) 0.12094(5) 0.01485(18) Uani 1 1 d . . .
O3 O 0.97242(5) 0.19941(7) 0.12131(6) 0.0243(2) Uani 1 1 d . . .
O4 O 1.04401(5) 0.13492(7) 0.24709(6) 0.0200(2) Uani 1 1 d . . .
O5 O 0.86437(5) 0.18570(7) 0.09510(6) 0.0202(2) Uani 1 1 d . . .
H5A H 0.830671 0.174520 0.075971 0.024 Uiso 1 1 d R U .
H5C H 0.887182 0.219010 0.137891 0.024 Uiso 1 1 d R U .
N1 N 0.86780(6) 0.44487(9) -0.04732(7) 0.0228(3) Uani 1 1 d . . .
N2 N 0.84610(5) 0.40135(8) -0.11462(7) 0.0189(2) Uani 1 1 d . . .
N3 N 0.86457(6) 0.43214(8) -0.14830(7) 0.0200(2) Uani 1 1 d . . .
N4 N 1.03657(5) -0.05794(8) 0.22900(7) 0.0155(2) Uani 1 1 d . . .
N5 N 1.00379(5) -0.13099(7) 0.18151(7) 0.0170(2) Uani 1 1 d . . .
N6 N 1.03331(6) -0.19345(9) 0.17886(7) 0.0230(3) Uani 1 1 d . . .
N7 N 0.80522(5) 0.06731(8) -0.05275(7) 0.0162(2) Uani 1 1 d . . .
N8 N 0.90802(5) 0.08042(8) -0.02787(7) 0.0181(2) Uani 1 1 d . . .
C1 C 0.80662(6) 0.26358(9) -0.10451(8) 0.0182(3) Uani 1 1 d . . .
C2 C 0.80099(6) 0.33139(9) -0.15331(8) 0.0193(3) Uani 1 1 d . . .
C3 C 0.75264(7) 0.33151(10) -0.23979(9) 0.0219(3) Uani 1 1 d . . .
H3B H 0.751060 0.377489 -0.272050 0.026 Uiso 1 1 calc R U .
C4 C 0.70617(7) 0.26771(10) -0.28201(9) 0.0225(3) Uani 1 1 d . . .
C5 C 0.70818(6) 0.20486(10) -0.23465(8) 0.0204(3) Uani 1 1 d . . .
H5B H 0.677689 0.162159 -0.259107 0.024 Uiso 1 1 calc R U .
C6 C 0.75596(6) 0.20336(9) -0.14870(8) 0.0186(3) Uani 1 1 d . . .
C7 C 0.75509(6) 0.13694(9) -0.09993(9) 0.0187(3) Uani 1 1 d . . .
H7A H 0.718188 0.103032 -0.137271 0.022 Uiso 1 1 calc R U .
H7B H 0.756186 0.170139 -0.059287 0.022 Uiso 1 1 calc R U .
C8 C 0.79436(6) 0.00487(9) -0.01306(8) 0.0177(3) Uani 1 1 d . . .
H8A H 0.754992 -0.020471 -0.055372 0.021 Uiso 1 1 calc R U .
H8B H 0.795919 0.039074 0.027620 0.021 Uiso 1 1 calc R U .
C9 C 0.83803(6) -0.07480(9) 0.03175(8) 0.0168(3) Uani 1 1 d . . .
C10 C 0.90222(6) -0.05963(9) 0.09573(8) 0.0155(3) Uani 1 1 d . . .
C11 C 0.93917(6) -0.13885(9) 0.12905(8) 0.0163(3) Uani 1 1 d . . .
C12 C 0.91499(7) -0.22701(9) 0.10759(8) 0.0204(3) Uani 1 1 d . . .
H12A H 0.939705 -0.278754 0.132063 0.025 Uiso 1 1 calc R U .
C13 C 0.85212(7) -0.24047(10) 0.04793(9) 0.0219(3) Uani 1 1 d . . .
C14 C 0.81456(6) -0.16342(10) 0.00915(8) 0.0197(3) Uani 1 1 d . . .
H14A H 0.773978 -0.171880 -0.031653 0.024 Uiso 1 1 calc R U .
C15 C 0.90468(7) 0.50942(10) -0.03478(9) 0.0214(3) Uani 1 1 d . . .
C16 C 0.94247(7) 0.57519(11) 0.02914(10) 0.0271(3) Uani 1 1 d . . .
H16A H 0.943882 0.580209 0.073952 0.033 Uiso 1 1 calc R U .
C17 C 0.97641(7) 0.63065(10) 0.02707(10) 0.0283(3) Uani 1 1 d . . .
H17A H 1.000962 0.674435 0.069548 0.034 Uiso 1 1 calc R U .
C18 C 0.97458(7) 0.62242(10) -0.03579(10) 0.0269(3) Uani 1 1 d . . .
H18A H 0.998404 0.660143 -0.037620 0.032 Uiso 1 1 calc R U .
C19 C 0.93826(7) 0.55943(10) -0.09824(9) 0.0241(3) Uani 1 1 d . . .
H19A H 0.937401 0.554931 -0.142566 0.029 Uiso 1 1 calc R U .
C20 C 0.90253(6) 0.50180(9) -0.09748(8) 0.0199(3) Uani 1 1 d . . .
C21 C 0.65429(8) 0.26657(12) -0.37563(9) 0.0312(4) Uani 1 1 d . . .
H21A H 0.642335 0.203291 -0.394495 0.047 Uiso 1 1 calc R U .
H21B H 0.665031 0.295111 -0.404318 0.047 Uiso 1 1 calc R U .
H21C H 0.622328 0.300587 -0.387936 0.047 Uiso 1 1 calc R U .
C22 C 0.82530(8) -0.33534(11) 0.02275(11) 0.0315(4) Uani 1 1 d . . .
H22A H 0.783839 -0.330242 -0.009311 0.047 Uiso 1 1 calc R U .
H22B H 0.843330 -0.372061 0.072500 0.047 Uiso 1 1 calc R U .
H22C H 0.831474 -0.364820 -0.011148 0.047 Uiso 1 1 calc R U .
C23 C 1.09259(6) -0.07267(10) 0.25919(8) 0.0187(3) Uani 1 1 d . . .
C24 C 1.14570(7) -0.01757(11) 0.30919(9) 0.0230(3) Uani 1 1 d . . .
H24A H 1.146698 0.040707 0.329316 0.028 Uiso 1 1 calc R U .
C25 C 1.19489(7) -0.05189(13) 0.32688(9) 0.0294(3) Uani 1 1 d . . .
H25A H 1.229235 -0.016591 0.358566 0.035 Uiso 1 1 calc R U .
C26 C 1.19309(7) -0.13845(13) 0.29759(10) 0.0328(4) Uani 1 1 d . . .
H26A H 1.226700 -0.161537 0.310517 0.039 Uiso 1 1 calc R U .
C27 C 1.14206(7) -0.19253(13) 0.24894(9) 0.0312(4) Uani 1 1 d . . .
H27A H 1.141780 -0.250956 0.229686 0.037 Uiso 1 1 calc R U .
C28 C 1.09037(7) -0.15795(11) 0.22884(8) 0.0226(3) Uani 1 1 d . . .
C29 C 0.80459(6) 0.01644(9) -0.10878(8) 0.0184(3) Uani 1 1 d . . .
H29A H 0.765313 0.016315 -0.164480 0.022 Uiso 1 1 calc R U .
H29B H 0.816127 -0.047576 -0.089618 0.022 Uiso 1 1 calc R U .
C30 C 0.84665(6) 0.06086(10) -0.11237(8) 0.0195(3) Uani 1 1 d . . .
H30A H 0.829774 0.119373 -0.142688 0.023 Uiso 1 1 calc R U .
H30B H 0.850418 0.020914 -0.145190 0.023 Uiso 1 1 calc R U .
C31 C 0.94524(7) -0.00388(10) 0.00918(9) 0.0208(3) Uani 1 1 d . . .
H31A H 0.952342 -0.024506 -0.026090 0.031 Uiso 1 1 calc R U .
H31B H 0.925538 -0.052263 0.013121 0.031 Uiso 1 1 calc R U .
H31C H 0.982056 0.010293 0.064627 0.031 Uiso 1 1 calc R U .
C32 C 0.93972(7) 0.14857(10) -0.03390(10) 0.0236(3) Uani 1 1 d . . .
H32A H 0.943195 0.126993 -0.072978 0.035 Uiso 1 1 calc R U .
H32B H 0.978270 0.157309 0.020764 0.035 Uiso 1 1 calc R U .
H32C H 0.918786 0.206712 -0.053494 0.035 Uiso 1 1 calc R U .
C33 C 1.02485(7) 0.19385(11) 0.19268(9) 0.0257(3) Uani 1 1 d . . .
C34 C 1.07149(11) 0.2639(2) 0.21894(12) 0.0748(10) Uani 1 1 d . . .
H34A H 1.109275 0.233890 0.254702 0.112 Uiso 1 1 calc R U .
H34B H 1.072099 0.314114 0.249232 0.112 Uiso 1 1 calc R U .
H34C H 1.062692 0.287952 0.169532 0.112 Uiso 1 1 calc 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Ni1 N8 175.02(5) . .
O5 Ni1 O1 81.46(4) . .
N8 Ni1 O1 96.17(4) . .
O5 Ni1 O2 88.64(4) . .
N8 Ni1 O2 94.04(4) . .
O1 Ni1 O2 169.16(4) . .
O5 Ni1 O3 93.99(4) . .
N8 Ni1 O3 90.27(5) . .
O1 Ni1 O3 87.67(4) . .
O2 Ni1 O3 88.63(4) . .
O5 Ni1 N7 89.92(4) . .
N8 Ni1 N7 85.72(4) . .
O1 Ni1 N7 90.58(4) . .
O2 Ni1 N7 93.83(4) . .
O3 Ni1 N7 175.43(4) . .
O4 Ni2 O4 90.12(6) . 2_755
O4 Ni2 N4 88.81(4) . .
O4 Ni2 N4 171.77(4) 2_755 .
O4 Ni2 N4 171.77(4) . 2_755
O4 Ni2 N4 88.81(4) 2_755 2_755
N4 Ni2 N4 93.40(6) . 2_755
O4 Ni2 O2 101.08(4) . .
O4 Ni2 O2 86.68(4) 2_755 .
N4 Ni2 O2 85.52(4) . .
N4 Ni2 O2 87.01(4) 2_755 .
O4 Ni2 O2 86.67(4) . 2_755
O4 Ni2 O2 101.07(4) 2_755 2_755
N4 Ni2 O2 87.01(4) . 2_755
N4 Ni2 O2 85.52(4) 2_755 2_755
O2 Ni2 O2 169.11(5) . 2_755
C1 O1 Ni1 124.95(9) . .
C10 O2 Ni1 121.46(8) . .
C10 O2 Ni2 115.97(7) . .
Ni1 O2 Ni2 122.57(4) . .
C33 O3 Ni1 144.70(9) . .
C33 O4 Ni2 128.07(10) . .
Ni1 O5 H5A 119.7 . .
Ni1 O5 H5C 120.3 . .
H5A O5 H5C 120.0 . .
N2 N1 C15 107.20(11) . .
N3 N2 N1 112.30(12) . .
N3 N2 C2 123.09(11) . .
N1 N2 C2 124.31(11) . .
N2 N3 C20 106.04(11) . .
N5 N4 C23 107.49(11) . .
N5 N4 Ni2 117.45(9) . .
C23 N4 Ni2 134.76(9) . .
N6 N5 N4 112.57(12) . .
N6 N5 C11 121.93(11) . .
N4 N5 C11 125.21(10) . .
N5 N6 C28 105.49(11) . .
C29 N7 C8 108.02(11) . .
C29 N7 C7 110.65(10) . .
C8 N7 C7 105.83(10) . .
C29 N7 Ni1 109.21(9) . .
C8 N7 Ni1 110.88(8) . .
C7 N7 Ni1 112.14(8) . .
C32 N8 C31 106.11(11) . .
C32 N8 C30 112.96(10) . .
C31 N8 C30 112.35(11) . .
C32 N8 Ni1 109.55(9) . .
C31 N8 Ni1 114.61(8) . .
C30 N8 Ni1 101.42(8) . .
O1 C1 C2 120.13(13) . .
O1 C1 C6 126.02(12) . .
C2 C1 C6 113.81(12) . .
C1 C2 C3 119.73(13) . .
C1 C2 N2 119.00(12) . .
C3 C2 N2 121.26(11) . .
C2 C3 C4 124.89(12) . .
C2 C3 H3B 117.6 . .
C4 C3 H3B 117.6 . .
C5 C4 C3 116.65(13) . .
C5 C4 C21 118.22(14) . .
C3 C4 C21 125.12(12) . .
C4 C5 C6 119.28(14) . .
C4 C5 H5B 120.4 . .
C6 C5 H5B 120.4 . .
C5 C6 C7 117.25(13) . .
C5 C6 C1 125.16(12) . .
C7 C6 C1 117.59(12) . .
C6 C7 N7 114.69(12) . .
C6 C7 H7A 108.6 . .
N7 C7 H7A 108.6 . .
C6 C7 H7B 108.6 . .
N7 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
N7 C8 C9 113.02(11) . .
N7 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N7 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C14 C9 C10 121.23(12) . .
C14 C9 C8 116.25(12) . .
C10 C9 C8 122.53(11) . .
O2 C10 C11 119.92(12) . .
O2 C10 C9 122.18(12) . .
C11 C10 C9 117.89(12) . .
C12 C11 C10 119.94(13) . .
C12 C11 N5 117.83(12) . .
C10 C11 N5 122.03(11) . .
C11 C12 C13 121.20(13) . .
C11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C14 C13 C12 119.92(12) . .
C14 C13 C22 118.19(14) . .
C12 C13 C22 121.83(13) . .
C9 C14 C13 119.53(13) . .
C9 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C20 C15 N1 106.47(13) . .
C20 C15 C16 119.69(14) . .
N1 C15 C16 133.82(13) . .
C17 C16 C15 121.45(14) . .
C17 C16 H16A 119.3 . .
C15 C16 H16A 119.3 . .
C18 C17 C16 118.84(15) . .
C18 C17 H17A 120.6 . .
C16 C17 H17A 120.6 . .
C17 C18 C19 120.58(15) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C18 C19 C20 121.43(14) . .
C18 C19 H19A 119.3 . .
C20 C19 H19A 119.3 . .
C15 C20 N3 107.98(13) . .
C15 C20 C19 118.01(14) . .
N3 C20 C19 133.95(13) . .
C4 C21 H21A 109.5 . .
C4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C13 C22 H22A 109.5 . .
C13 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C13 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 N4 105.34(13) . .
C28 C23 C24 120.93(13) . .
N4 C23 C24 133.70(13) . .
C25 C24 C23 119.46(14) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
C26 C25 C24 119.75(16) . .
C26 C25 H25A 120.1 . .
C24 C25 H25A 120.1 . .
C25 C26 C27 121.54(15) . .
C25 C26 H26A 119.2 . .
C27 C26 H26A 119.2 . .
C26 C27 C28 119.72(15) . .
C26 C27 H27A 120.1 . .
C28 C27 H27A 120.1 . .
C23 C28 N6 109.08(12) . .
C23 C28 C27 118.59(15) . .
N6 C28 C27 132.28(14) . .
N7 C29 C30 107.96(11) . .
N7 C29 H29A 110.1 . .
C30 C29 H29A 110.1 . .
N7 C29 H29B 110.1 . .
C30 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
C29 C30 N8 116.33(10) . .
C29 C30 H30A 108.2 . .
N8 C30 H30A 108.2 . .
C29 C30 H30B 108.2 . .
N8 C30 H30B 108.2 . .
H30A C30 H30B 107.4 . .
N8 C31 H31A 109.5 . .
N8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O4 C33 O3 126.54(14) . .
O4 C33 C34 112.04(14) . .
O3 C33 C34 121.42(14) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 1.9971(9) .
Ni1 N8 2.0482(11) .
Ni1 O1 2.0617(10) .
Ni1 O2 2.0786(9) .
Ni1 O3 2.1503(11) .
Ni1 N7 2.1953(12) .
Ni2 O4 2.0076(10) .
Ni2 O4 2.0076(10) 2_755
Ni2 N4 2.0486(11) .
Ni2 N4 2.0487(11) 2_755
Ni2 O2 2.1402(9) .
Ni2 O2 2.1403(9) 2_755
O1 C1 1.3444(16) .
O2 C10 1.3406(16) .
O3 C33 1.3000(19) .
O4 C33 1.2465(17) .
O5 H5A 0.8501 .
O5 H5C 0.8500 .
N1 N2 1.2958(16) .
N1 C15 1.370(2) .
N2 N3 1.2824(16) .
N2 C2 1.4679(18) .
N3 C20 1.3822(19) .
N4 N5 1.3566(16) .
N4 C23 1.4161(18) .
N5 N6 1.3283(16) .
N5 C11 1.5185(19) .
N6 C28 1.426(2) .
N7 C29 1.4185(16) .
N7 C8 1.4468(16) .
N7 C7 1.5463(18) .
N8 C32 1.4737(18) .
N8 C31 1.5060(18) .
N8 C30 1.5528(18) .
C1 C2 1.3764(18) .
C1 C6 1.472(2) .
C2 C3 1.418(2) .
C3 C4 1.427(2) .
C3 H3B 0.9500 .
C4 C5 1.3518(19) .
C4 C21 1.532(2) .
C5 C6 1.4078(19) .
C5 H5B 0.9500 .
C6 C7 1.4540(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.5456(19) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.4068(19) .
C9 C10 1.506(2) .
C10 C11 1.4429(18) .
C11 C12 1.4076(19) .
C12 C13 1.471(2) .
C12 H12A 0.9500 .
C13 C14 1.426(2) .
C13 C22 1.522(2) .
C14 H14A 0.9500 .
C15 C20 1.3261(19) .
C15 C16 1.433(2) .
C16 C17 1.362(2) .
C16 H16A 0.9500 .
C17 C18 1.337(2) .
C17 H17A 0.9500 .
C18 C19 1.384(2) .
C18 H18A 0.9500 .
C19 C20 1.410(2) .
C19 H19A 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.392(2) .
C23 C24 1.473(2) .
C24 C25 1.405(2) .
C24 H24A 0.9500 .
C25 C26 1.403(3) .
C25 H25A 0.9500 .
C26 C27 1.424(3) .
C26 H26A 0.9500 .
C27 C28 1.454(2) .
C27 H27A 0.9500 .
C29 C30 1.5170(19) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.545(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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
C15 N1 N2 N3 -1.02(16)
C15 N1 N2 C2 -174.92(13)
N1 N2 N3 C20 0.78(16)
C2 N2 N3 C20 174.76(12)
C23 N4 N5 N6 1.24(14)
Ni2 N4 N5 N6 -173.43(8)
C23 N4 N5 C11 -172.69(11)
Ni2 N4 N5 C11 12.65(15)
N4 N5 N6 C28 -0.18(14)
C11 N5 N6 C28 173.97(11)
Ni1 O1 C1 C2 -147.77(11)
Ni1 O1 C1 C6 29.84(18)
O1 C1 C2 C3 170.59(13)
C6 C1 C2 C3 -7.30(19)
O1 C1 C2 N2 -8.1(2)
C6 C1 C2 N2 173.97(12)
N3 N2 C2 C1 139.50(14)
N1 N2 C2 C1 -47.2(2)
N3 N2 C2 C3 -39.2(2)
N1 N2 C2 C3 134.06(15)
C1 C2 C3 C4 3.1(2)
N2 C2 C3 C4 -178.21(13)
C2 C3 C4 C5 2.3(2)
C2 C3 C4 C21 -178.97(15)
C3 C4 C5 C6 -2.4(2)
C21 C4 C5 C6 178.74(14)
C4 C5 C6 C7 177.59(13)
C4 C5 C6 C1 -2.5(2)
O1 C1 C6 C5 -170.27(13)
C2 C1 C6 C5 7.5(2)
O1 C1 C6 C7 9.7(2)
C2 C1 C6 C7 -172.59(12)
C5 C6 C7 N7 119.72(14)
C1 C6 C7 N7 -60.22(16)
C29 N7 C7 C6 -59.71(15)
C8 N7 C7 C6 -176.49(12)
Ni1 N7 C7 C6 62.49(13)
C29 N7 C8 C9 56.87(14)
C7 N7 C8 C9 175.41(10)
Ni1 N7 C8 C9 -62.76(12)
N7 C8 C9 C14 -125.34(12)
N7 C8 C9 C10 54.28(15)
Ni1 O2 C10 C11 141.57(9)
Ni2 O2 C10 C11 -39.43(13)
Ni1 O2 C10 C9 -37.29(14)
Ni2 O2 C10 C9 141.71(9)
C14 C9 C10 O2 -176.85(11)
C8 C9 C10 O2 3.54(17)
C14 C9 C10 C11 4.26(17)
C8 C9 C10 C11 -175.34(11)
O2 C10 C11 C12 175.02(11)
C9 C10 C11 C12 -6.07(17)
O2 C10 C11 N5 -10.27(17)
C9 C10 C11 N5 168.64(10)
N6 N5 C11 C12 28.77(17)
N4 N5 C11 C12 -157.85(12)
N6 N5 C11 C10 -146.05(12)
N4 N5 C11 C10 27.33(17)
C10 C11 C12 C13 3.30(19)
N5 C11 C12 C13 -171.64(11)
C11 C12 C13 C14 1.63(19)
C11 C12 C13 C22 178.72(13)
C10 C9 C14 C13 0.52(18)
C8 C9 C14 C13 -179.85(11)
C12 C13 C14 C9 -3.48(19)
C22 C13 C14 C9 179.33(12)
N2 N1 C15 C20 0.82(16)
N2 N1 C15 C16 -177.28(16)
C20 C15 C16 C17 0.1(2)
N1 C15 C16 C17 178.05(16)
C15 C16 C17 C18 -0.7(2)
C16 C17 C18 C19 0.8(2)
C17 C18 C19 C20 -0.4(2)
N1 C15 C20 N3 -0.37(16)
C16 C15 C20 N3 178.06(13)
N1 C15 C20 C19 -178.17(13)
C16 C15 C20 C19 0.3(2)
N2 N3 C20 C15 -0.22(16)
N2 N3 C20 C19 177.09(16)
C18 C19 C20 C15 -0.1(2)
C18 C19 C20 N3 -177.22(15)
N5 N4 C23 C28 -1.75(13)
Ni2 N4 C23 C28 171.58(9)
N5 N4 C23 C24 176.17(13)
Ni2 N4 C23 C24 -10.5(2)
C28 C23 C24 C25 -0.4(2)
N4 C23 C24 C25 -178.05(13)
C23 C24 C25 C26 -0.7(2)
C24 C25 C26 C27 0.9(2)
C25 C26 C27 C28 -0.1(2)
N4 C23 C28 N6 1.66(14)
C24 C23 C28 N6 -176.58(11)
N4 C23 C28 C27 179.47(12)
C24 C23 C28 C27 1.22(19)
N5 N6 C28 C23 -0.96(14)
N5 N6 C28 C27 -178.36(15)
C26 C27 C28 C23 -1.0(2)
C26 C27 C28 N6 176.19(14)
C8 N7 C29 C30 -147.94(11)
C7 N7 C29 C30 96.64(13)
Ni1 N7 C29 C30 -27.26(12)
N7 C29 C30 N8 50.29(16)
C32 N8 C30 C29 -161.24(12)
C31 N8 C30 C29 78.75(14)
Ni1 N8 C30 C29 -44.09(13)
Ni2 O4 C33 O3 -7.6(2)
Ni2 O4 C33 C34 172.39(16)
Ni1 O3 C33 O4 -5.2(3)
Ni1 O3 C33 C34 174.87(18)
