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#$Date: 2024-02-04 13:44:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714500.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_7714500
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         'C66 H62 N6 Ni2 O7'
_chemical_formula_sum            'C66 H62 N6 Ni2 O7'
_chemical_formula_weight         1168.63
_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   mixed
_atom_sites_solution_primary     iterative
_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                 107.869(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5633(11)
_cell_length_b                   32.882(3)
_cell_length_c                   14.9737(12)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      3.01
_cell_volume                     5887.3(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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.76
_diffrn_measured_fraction_theta_full 0.998
_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  0.0973
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.910
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8542.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0985
_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)+59.8633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8848
_reflns_number_total             10340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03084a2.cif
_cod_data_source_block           nphoacni
_cod_depositor_comments
'Adding full bibliography for 7714500--7714509.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714500
_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.
;
_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. Uiso/Uaniso restraints and constraints
C64 \\sim C65: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) = Uanis(O4A)
3. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
4.a Rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C)
;
_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 -0.26318(8) 0.68127(3) 0.01550(7) 0.0299(2) Uani 1 1 d . . . . .
Ni2 Ni -0.21173(7) 0.61324(3) 0.16926(6) 0.0244(2) Uani 1 1 d . . . . .
O1 O -0.2886(4) 0.66883(15) 0.1406(3) 0.0275(11) Uani 1 1 d . . . . .
O2 O -0.2189(4) 0.62138(15) 0.0347(3) 0.0267(11) Uani 1 1 d . . . . .
O3 O -0.2852(6) 0.74296(18) 0.0151(5) 0.0528(17) Uani 1 1 d . . . . .
O4 O -0.1162(13) 0.7628(5) 0.1378(14) 0.047(2) Uani 0.437(16) 1 d . U P A 1
O4A O -0.1328(11) 0.7742(4) 0.0931(11) 0.047(2) Uani 0.563(16) 1 d . . P A 2
O5 O -0.0908(5) 0.69254(18) 0.0741(4) 0.0411(14) Uani 1 1 d . . . . .
H5A H -0.058923 0.673734 0.116847 0.062 Uiso 1 1 d GR . . . .
H5B H -0.079823 0.715484 0.107347 0.062 Uiso 1 1 d GR . . . .
O6 O -0.0413(4) 0.63604(17) 0.2143(4) 0.0367(13) Uani 1 1 d . . . . .
O7 O -0.0773(4) 0.57156(16) 0.1822(3) 0.0306(12) Uani 1 1 d . . . . .
N1 N -0.2145(5) 0.62022(18) 0.3072(4) 0.0260(13) Uani 1 1 d . . . . .
N2 N -0.2398(5) 0.66169(18) 0.4152(4) 0.0248(13) Uani 1 1 d . . . . .
N3 N -0.3275(5) 0.56378(19) 0.1213(4) 0.0238(13) Uani 1 1 d . . . . .
N4 N -0.2838(5) 0.50041(17) 0.0940(4) 0.0202(12) Uani 1 1 d . . . . .
N5 N -0.4369(5) 0.67613(18) -0.0495(4) 0.0285(14) Uani 1 1 d . . . . .
N6 N -0.2537(6) 0.68018(19) -0.1222(4) 0.0314(14) Uani 1 1 d . . . . .
C1 C -0.3819(6) 0.6753(2) 0.1637(5) 0.0250(15) Uani 1 1 d . . . . .
C2 C -0.3808(6) 0.6665(2) 0.2562(5) 0.0262(15) Uani 1 1 d . . . . .
C3 C -0.4757(6) 0.6728(2) 0.2831(5) 0.0299(17) Uani 1 1 d . . . . .
H3 H -0.472516 0.667273 0.346134 0.036 Uiso 1 1 calc R . . . .
C4 C -0.5746(6) 0.6868(2) 0.2217(6) 0.0335(18) Uani 1 1 d . . . . .
C5 C -0.5748(6) 0.6953(2) 0.1311(5) 0.0306(17) Uani 1 1 d . . . . .
H5 H -0.642246 0.705024 0.087822 0.037 Uiso 1 1 calc R . . . .
C6 C -0.4824(6) 0.6905(2) 0.0994(5) 0.0280(16) Uani 1 1 d . . . . .
C7 C -0.4943(7) 0.7028(2) 0.0006(5) 0.0317(17) Uani 1 1 d . . . . .
H7A H -0.574941 0.703543 -0.035231 0.038 Uiso 1 1 calc R . . . .
H7B H -0.464860 0.730790 0.001224 0.038 Uiso 1 1 calc R . . . .
C8 C -0.4527(7) 0.6926(2) -0.1451(5) 0.0362(19) Uani 1 1 d . . . . .
H8A H -0.441942 0.722461 -0.141859 0.043 Uiso 1 1 calc R . . . .
H8B H -0.529687 0.686842 -0.185686 0.043 Uiso 1 1 calc R . . . .
C9 C -0.3689(7) 0.6731(3) -0.1863(5) 0.0379(19) Uani 1 1 d . . . . .
H9A H -0.383519 0.643506 -0.194268 0.045 Uiso 1 1 calc R . . . .
H9B H -0.376480 0.684967 -0.248678 0.045 Uiso 1 1 calc R . . . .
C10 C -0.1763(7) 0.6466(2) -0.1311(6) 0.0314(17) Uani 1 1 d . . . . .
H10A H -0.166683 0.648120 -0.194208 0.038 Uiso 1 1 calc R . . . .
H10B H -0.102139 0.651176 -0.084436 0.038 Uiso 1 1 calc R . . . .
C11 C -0.2147(6) 0.6049(2) -0.1174(5) 0.0250(15) Uani 1 1 d . . . . .
C12 C -0.2322(5) 0.5939(2) -0.0313(5) 0.0225(14) Uani 1 1 d . . . . .
C13 C -0.2641(5) 0.5529(2) -0.0201(4) 0.0178(13) Uani 1 1 d . . . . .
C14 C -0.2809(6) 0.5261(2) -0.0965(5) 0.0217(14) Uani 1 1 d . . . . .
H14 H -0.305656 0.499267 -0.090238 0.026 Uiso 1 1 calc R . . . .
C15 C -0.2635(6) 0.5367(2) -0.1802(5) 0.0258(15) Uani 1 1 d . . . . .
C16 C -0.2305(6) 0.5766(2) -0.1885(5) 0.0242(15) Uani 1 1 d . . . . .
H16 H -0.218288 0.584700 -0.245519 0.029 Uiso 1 1 calc R . . . .
C17 C -0.1321(6) 0.6120(2) 0.3921(5) 0.0278(16) Uani 1 1 d . . . . .
C18 C -0.0460(6) 0.5804(2) 0.4068(5) 0.0272(16) Uani 1 1 d . . . . .
C19 C -0.0721(6) 0.5420(2) 0.3645(5) 0.0282(16) Uani 1 1 d . . . . .
H19 H -0.145432 0.537066 0.323893 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0066(6) 0.5114(2) 0.3809(5) 0.0325(17) Uani 1 1 d . . . . .
H20 H -0.012799 0.485628 0.351662 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1144(7) 0.5183(3) 0.4402(5) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.168637 0.497209 0.452196 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1420(7) 0.5562(3) 0.4816(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.215634 0.561228 0.521773 0.049 Uiso 1 1 calc R . . . .
C23 C 0.0630(6) 0.5863(3) 0.4645(6) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.083313 0.612161 0.493123 0.045 Uiso 1 1 calc R . . . .
C24 C -0.1472(6) 0.6380(2) 0.4594(5) 0.0234(15) Uani 1 1 d . . . . .
C25 C -0.0848(6) 0.6428(2) 0.5600(5) 0.0260(15) Uani 1 1 d . . . . .
C26 C -0.0709(6) 0.6105(3) 0.6216(5) 0.0311(17) Uani 1 1 d . . . . .
H26 H -0.103073 0.584880 0.598789 0.037 Uiso 1 1 calc R . . . .
C27 C -0.0110(7) 0.6146(3) 0.7159(6) 0.043(2) Uani 1 1 d . . . . .
H27 H -0.001301 0.592002 0.757232 0.052 Uiso 1 1 calc R . . . .
C28 C 0.0342(7) 0.6520(3) 0.7487(6) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.075748 0.654933 0.813075 0.057 Uiso 1 1 calc R . . . .
C29 C 0.0202(8) 0.6850(3) 0.6899(7) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.050396 0.710739 0.713670 0.061 Uiso 1 1 calc R . . . .
C30 C -0.0383(7) 0.6805(3) 0.5958(6) 0.040(2) Uani 1 1 d . . . . .
H30 H -0.047192 0.703135 0.554848 0.048 Uiso 1 1 calc R . . . .
C31 C -0.2842(6) 0.6957(2) 0.4546(5) 0.0275(16) Uani 1 1 d . . . . .
C32 C -0.3357(7) 0.6888(3) 0.5216(5) 0.0383(19) Uani 1 1 d . . . . .
H32 H -0.336206 0.662316 0.546769 0.046 Uiso 1 1 calc R . . . .
C33 C -0.3873(8) 0.7210(4) 0.5523(6) 0.055(3) Uani 1 1 d . . . . .
H33 H -0.424509 0.716539 0.597887 0.067 Uiso 1 1 calc R . . . .
C34 C -0.3843(7) 0.7591(3) 0.5169(6) 0.048(2) Uani 1 1 d . . . . .
H34 H -0.419151 0.781093 0.538345 0.057 Uiso 1 1 calc R . . . .
C35 C -0.3313(7) 0.7661(3) 0.4503(6) 0.047(2) Uani 1 1 d . . . . .
H35 H -0.330250 0.792630 0.425514 0.056 Uiso 1 1 calc R . . . .
C36 C -0.2786(7) 0.7336(2) 0.4189(6) 0.0360(18) Uani 1 1 d . . . . .
H36 H -0.240109 0.737939 0.374138 0.043 Uiso 1 1 calc R . . . .
C37 C -0.2778(6) 0.6495(2) 0.3231(5) 0.0283(16) Uani 1 1 d . . . . .
C38 C -0.6792(7) 0.6912(3) 0.2503(6) 0.039(2) Uani 1 1 d . . . . .
H38A H -0.729207 0.668169 0.225642 0.059 Uiso 1 1 calc GR . . . .
H38B H -0.717087 0.716607 0.224966 0.059 Uiso 1 1 calc GR . . . .
H38C H -0.659183 0.691526 0.318935 0.059 Uiso 1 1 calc GR . . . .
C39 C -0.4832(6) 0.6346(2) -0.0541(5) 0.0297(16) Uani 1 1 d . . . . .
H39A H -0.448979 0.617135 -0.090795 0.045 Uiso 1 1 calc GR . . . .
H39B H -0.564290 0.635452 -0.084073 0.045 Uiso 1 1 calc GR . . . .
H39C H -0.466913 0.623602 0.009543 0.045 Uiso 1 1 calc GR . . . .
C40 C -0.2090(9) 0.7189(3) -0.1469(7) 0.052(3) Uani 1 1 d . . . . .
H40A H -0.260357 0.741176 -0.145562 0.078 Uiso 1 1 calc GR . . . .
H40B H -0.201452 0.716740 -0.209961 0.078 Uiso 1 1 calc GR . . . .
H40C H -0.135574 0.724437 -0.101517 0.078 Uiso 1 1 calc GR . . . .
C41 C -0.2824(7) 0.5076(2) -0.2605(5) 0.0361(19) Uani 1 1 d . . . . .
H41A H -0.306646 0.481308 -0.242917 0.054 Uiso 1 1 calc GR . . . .
H41B H -0.212642 0.504075 -0.276057 0.054 Uiso 1 1 calc GR . . . .
H41C H -0.340272 0.518441 -0.315231 0.054 Uiso 1 1 calc GR . . . .
C43 C -0.3515(5) 0.5374(2) 0.1866(5) 0.0242(15) Uani 1 1 d . . . . .
C44 C -0.4054(6) 0.5514(2) 0.2564(5) 0.0283(16) Uani 1 1 d . . . . .
C45 C -0.5013(6) 0.5748(2) 0.2280(6) 0.0365(19) Uani 1 1 d . . . . .
H45 H -0.529107 0.583965 0.164930 0.044 Uiso 1 1 calc R . . . .
C46 C -0.5572(8) 0.5848(3) 0.2929(8) 0.052(3) Uani 1 1 d . . . . .
H46 H -0.623501 0.600696 0.273295 0.062 Uiso 1 1 calc R . . . .
C47 C -0.5172(9) 0.5719(3) 0.3847(8) 0.061(3) Uani 1 1 d . . . . .
H47 H -0.554982 0.579092 0.428489 0.073 Uiso 1 1 calc R . . . .
C48 C -0.4230(9) 0.5488(3) 0.4117(7) 0.057(3) Uani 1 1 d . . . . .
H48 H -0.395299 0.539701 0.474867 0.068 Uiso 1 1 calc R . . . .
C49 C -0.3668(7) 0.5383(3) 0.3487(5) 0.040(2) Uani 1 1 d . . . . .
H49 H -0.301329 0.522075 0.368930 0.048 Uiso 1 1 calc R . . . .
C50 C -0.3247(5) 0.4984(2) 0.1709(4) 0.0216(14) Uani 1 1 d . . . . .
C51 C -0.3398(6) 0.4605(2) 0.2179(5) 0.0251(15) Uani 1 1 d . . . . .
C52 C -0.4428(6) 0.4542(3) 0.2348(5) 0.0311(17) Uani 1 1 d . . . . .
H52 H -0.501332 0.473503 0.213364 0.037 Uiso 1 1 calc R . . . .
C53 C -0.4588(7) 0.4199(3) 0.2824(6) 0.039(2) Uani 1 1 d . . . . .
H53 H -0.528306 0.416187 0.294223 0.046 Uiso 1 1 calc R . . . .
C54 C -0.3762(7) 0.3910(3) 0.3132(5) 0.039(2) Uani 1 1 d . . . . .
H54 H -0.388225 0.367696 0.346264 0.047 Uiso 1 1 calc R . . . .
C55 C -0.2751(7) 0.3965(3) 0.2951(5) 0.0360(19) Uani 1 1 d . . . . .
H55 H -0.218726 0.376240 0.313497 0.043 Uiso 1 1 calc R . . . .
C56 C -0.2561(6) 0.4317(3) 0.2500(5) 0.0312(17) Uani 1 1 d . . . . .
H56 H -0.185180 0.435914 0.241232 0.037 Uiso 1 1 calc R . . . .
C57 C -0.2262(6) 0.4672(2) 0.0638(5) 0.0254(15) Uani 1 1 d . . . . .
C58 C -0.2854(7) 0.4326(2) 0.0264(5) 0.0321(17) Uani 1 1 d . . . . .
H58 H -0.362832 0.430100 0.019381 0.039 Uiso 1 1 calc R . . . .
C59 C -0.2264(9) 0.4016(3) -0.0008(6) 0.049(2) Uani 1 1 d . . . . .
H59 H -0.263740 0.376949 -0.024884 0.059 Uiso 1 1 calc R . . . .
C60 C -0.1144(10) 0.4059(3) 0.0067(7) 0.055(3) Uani 1 1 d . . . . .
H60 H -0.076048 0.384649 -0.013527 0.066 Uiso 1 1 calc R . . . .
C61 C -0.0584(8) 0.4411(3) 0.0434(6) 0.049(3) Uani 1 1 d . . . . .
H61 H 0.018296 0.444056 0.048077 0.059 Uiso 1 1 calc R . . . .
C62 C -0.1133(7) 0.4721(3) 0.0735(5) 0.0350(18) Uani 1 1 d . . . . .
H62 H -0.074806 0.496179 0.100128 0.042 Uiso 1 1 calc R . . . .
C63 C -0.2891(6) 0.5396(2) 0.0653(5) 0.0232(15) Uani 1 1 d . . . . .
C64 C -0.2201(13) 0.7717(4) 0.0522(13) 0.101(4) Uani 1 1 d . U . . .
C65 C -0.2726(12) 0.8143(3) 0.0071(12) 0.104(4) Uani 1 1 d . U . . .
H65A H -0.342395 0.809301 -0.043315 0.156 Uiso 1 1 calc GR . . . .
H65B H -0.219457 0.828290 -0.018446 0.156 Uiso 1 1 calc GR . . . .
H65C H -0.287849 0.831257 0.055584 0.156 Uiso 1 1 calc GR . . . .
C66 C -0.0077(6) 0.5995(3) 0.2081(5) 0.0299(17) Uani 1 1 d . . . . .
C67 C 0.1147(7) 0.5913(3) 0.2344(7) 0.049(2) Uani 1 1 d . . . . .
H67A H 0.155515 0.617072 0.241637 0.073 Uiso 1 1 calc GR . . . .
H67B H 0.130736 0.575031 0.185179 0.073 Uiso 1 1 calc GR . . . .
H67C H 0.138418 0.576255 0.293823 0.073 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 40.13(14) . . ?
O1 Ni1 O2 77.84(19) . . ?
O1 Ni1 O3 98.2(2) . . ?
O1 Ni1 O5 94.8(2) . . ?
O1 Ni1 N5 88.6(2) . . ?
O1 Ni1 N6 166.2(2) . . ?
O2 Ni1 Ni2 38.92(13) . . ?
O2 Ni1 O3 170.6(3) . . ?
O2 Ni1 O5 84.9(2) . . ?
O2 Ni1 N5 100.7(2) . . ?
O2 Ni1 N6 91.6(2) . . ?
O3 Ni1 Ni2 135.0(2) . . ?
O3 Ni1 O5 87.0(3) . . ?
O3 Ni1 N5 87.6(3) . . ?
O3 Ni1 N6 93.6(3) . . ?
O5 Ni1 Ni2 82.26(17) . . ?
O5 Ni1 N5 174.0(2) . . ?
N5 Ni1 Ni2 103.49(16) . . ?
N6 Ni1 Ni2 130.40(18) . . ?
N6 Ni1 O5 93.0(2) . . ?
N6 Ni1 N5 84.7(2) . . ?
O1 Ni2 Ni1 39.80(14) . . ?
O1 Ni2 O6 96.5(2) . . ?
O1 Ni2 O7 154.1(2) . . ?
O1 Ni2 N1 87.7(2) . . ?
O1 Ni2 N3 112.2(2) . . ?
O2 Ni2 Ni1 39.75(14) . . ?
O2 Ni2 O1 78.3(2) . . ?
O2 Ni2 O6 90.2(2) . . ?
O2 Ni2 O7 88.2(2) . . ?
O2 Ni2 N1 165.6(2) . . ?
O2 Ni2 N3 87.0(2) . . ?
O6 Ni2 Ni1 86.76(16) . . ?
O7 Ni2 Ni1 120.27(14) . . ?
O7 Ni2 O6 61.1(2) . . ?
O7 Ni2 N3 88.8(2) . . ?
N1 Ni2 Ni1 125.88(17) . . ?
N1 Ni2 O6 88.2(2) . . ?
N1 Ni2 O7 103.5(2) . . ?
N1 Ni2 N3 101.4(2) . . ?
N3 Ni2 Ni1 109.18(16) . . ?
N3 Ni2 O6 149.9(2) . . ?
Ni1 O1 Ni2 100.1(2) . . ?
C1 O1 Ni1 127.1(4) . . ?
C1 O1 Ni2 118.8(4) . . ?
Ni2 O2 Ni1 101.3(2) . . ?
C12 O2 Ni1 126.3(4) . . ?
C12 O2 Ni2 128.4(5) . . ?
C64 O3 Ni1 132.3(9) . . ?
C66 O6 Ni2 88.3(4) . . ?
C66 O7 Ni2 90.9(5) . . ?
C17 N1 Ni2 130.2(5) . . ?
C37 N1 Ni2 117.0(5) . . ?
C37 N1 C17 107.2(6) . . ?
C24 N2 C31 127.5(6) . . ?
C37 N2 C24 107.2(6) . . ?
C37 N2 C31 125.0(6) . . ?
C43 N3 Ni2 120.1(4) . . ?
C63 N3 Ni2 108.6(4) . . ?
C63 N3 C43 105.3(6) . . ?
C50 N4 C57 124.3(6) . . ?
C63 N4 C50 108.2(6) . . ?
C63 N4 C57 126.5(6) . . ?
C7 N5 Ni1 108.4(5) . . ?
C7 N5 C8 109.3(6) . . ?
C8 N5 Ni1 103.3(5) . . ?
C39 N5 Ni1 115.6(4) . . ?
C39 N5 C7 109.0(6) . . ?
C39 N5 C8 110.9(6) . . ?
C9 N6 Ni1 107.4(4) . . ?
C9 N6 C10 110.7(6) . . ?
C10 N6 Ni1 109.4(5) . . ?
C40 N6 Ni1 111.7(5) . . ?
C40 N6 C9 109.9(7) . . ?
C40 N6 C10 107.7(6) . . ?
O1 C1 C2 118.4(6) . . ?
O1 C1 C6 123.2(7) . . ?
C2 C1 C6 118.5(7) . . ?
C1 C2 C37 119.0(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 C37 120.8(7) . . ?
C4 C3 C2 122.5(7) . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 C38 121.9(8) . . ?
C5 C4 C38 121.3(7) . . ?
C4 C5 C6 124.1(7) . . ?
C1 C6 C7 124.3(7) . . ?
C5 C6 C1 118.0(7) . . ?
C5 C6 C7 117.7(7) . . ?
N5 C7 C6 115.1(6) . . ?
N5 C8 C9 109.5(6) . . ?
N6 C9 C8 109.3(7) . . ?
C11 C10 N6 114.7(6) . . ?
C12 C11 C10 120.4(7) . . ?
C16 C11 C10 119.4(6) . . ?
C16 C11 C12 120.2(6) . . ?
O2 C12 C11 119.4(6) . . ?
O2 C12 C13 122.4(6) . . ?
C11 C12 C13 118.2(6) . . ?
C12 C13 C63 121.5(6) . . ?
C14 C13 C12 118.2(6) . . ?
C14 C13 C63 120.1(6) . . ?
C15 C14 C13 123.5(7) . . ?
C14 C15 C16 117.0(6) . . ?
C14 C15 C41 122.5(7) . . ?
C16 C15 C41 120.5(6) . . ?
C11 C16 C15 122.8(6) . . ?
N1 C17 C18 125.4(6) . . ?
C24 C17 N1 108.5(6) . . ?
C24 C17 C18 126.2(7) . . ?
C19 C18 C17 120.7(6) . . ?
C23 C18 C17 122.2(7) . . ?
C23 C18 C19 117.1(7) . . ?
C20 C19 C18 121.4(7) . . ?
C19 C20 C21 119.9(8) . . ?
C22 C21 C20 119.5(8) . . ?
C23 C22 C21 119.9(8) . . ?
C22 C23 C18 122.3(8) . . ?
N2 C24 C25 122.0(6) . . ?
C17 C24 N2 106.4(6) . . ?
C17 C24 C25 131.6(7) . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 C30 118.1(7) . . ?
C30 C25 C24 120.9(7) . . ?
C25 C26 C27 121.4(8) . . ?
C28 C27 C26 119.0(8) . . ?
C29 C28 C27 121.2(8) . . ?
C28 C29 C30 119.3(9) . . ?
C29 C30 C25 121.0(8) . . ?
C32 C31 N2 119.7(7) . . ?
C36 C31 N2 118.0(7) . . ?
C36 C31 C32 122.1(7) . . ?
C31 C32 C33 119.2(9) . . ?
C34 C33 C32 119.9(9) . . ?
C33 C34 C35 120.7(8) . . ?
C34 C35 C36 119.7(9) . . ?
C31 C36 C35 118.3(8) . . ?
N1 C37 N2 110.6(6) . . ?
N1 C37 C2 127.2(6) . . ?
N2 C37 C2 122.1(6) . . ?
N3 C43 C44 122.7(7) . . ?
C50 C43 N3 110.0(6) . . ?
C50 C43 C44 127.2(7) . . ?
C45 C44 C43 120.0(7) . . ?
C45 C44 C49 119.0(7) . . ?
C49 C44 C43 120.8(7) . . ?
C44 C45 C46 119.5(9) . . ?
C47 C46 C45 120.8(9) . . ?
C48 C47 C46 119.2(8) . . ?
C47 C48 C49 121.0(10) . . ?
C48 C49 C44 120.5(9) . . ?
N4 C50 C51 124.6(6) . . ?
C43 C50 N4 105.7(6) . . ?
C43 C50 C51 129.6(6) . . ?
C52 C51 C50 118.2(7) . . ?
C56 C51 C50 123.2(6) . . ?
C56 C51 C52 118.5(7) . . ?
C53 C52 C51 120.1(7) . . ?
C54 C53 C52 121.4(7) . . ?
C53 C54 C55 119.0(8) . . ?
C54 C55 C56 120.3(8) . . ?
C51 C56 C55 120.6(7) . . ?
C58 C57 N4 119.2(6) . . ?
C58 C57 C62 122.8(7) . . ?
C62 C57 N4 118.0(7) . . ?
C57 C58 C59 117.0(8) . . ?
C60 C59 C58 121.3(9) . . ?
C61 C60 C59 120.0(8) . . ?
C60 C61 C62 120.4(9) . . ?
C61 C62 C57 118.5(9) . . ?
N3 C63 N4 110.8(6) . . ?
N3 C63 C13 125.3(6) . . ?
N4 C63 C13 123.8(6) . . ?
O3 C64 O4 119.3(13) . . ?
O3 C64 C65 110.0(14) . . ?
O4 C64 C65 130.2(12) . . ?
O4A C64 O3 135.3(15) . . ?
O4A C64 C65 112.8(13) . . ?
O6 C66 C67 119.1(7) . . ?
O7 C66 O6 119.7(7) . . ?
O7 C66 C67 121.1(8) . . ?
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 3.1318(14) . ?
Ni1 O1 2.036(5) . ?
Ni1 O2 2.042(5) . ?
Ni1 O3 2.047(6) . ?
Ni1 O5 2.105(6) . ?
Ni1 N5 2.106(6) . ?
Ni1 N6 2.101(6) . ?
Ni2 O1 2.050(5) . ?
Ni2 O2 2.006(5) . ?
Ni2 O6 2.171(5) . ?
Ni2 O7 2.137(5) . ?
Ni2 N1 2.089(6) . ?
Ni2 N3 2.153(6) . ?
O1 C1 1.337(8) . ?
O2 C12 1.310(8) . ?
O3 C64 1.262(14) . ?
O4 C64 1.55(3) . ?
O4A C64 1.083(18) . ?
O6 C66 1.286(9) . ?
O7 C66 1.247(9) . ?
N1 C17 1.398(9) . ?
N1 C37 1.316(9) . ?
N2 C24 1.389(9) . ?
N2 C31 1.454(9) . ?
N2 C37 1.374(9) . ?
N3 C43 1.407(9) . ?
N3 C63 1.347(9) . ?
N4 C50 1.399(8) . ?
N4 C57 1.456(8) . ?
N4 C63 1.355(9) . ?
N5 C7 1.478(9) . ?
N5 C8 1.486(9) . ?
N5 C39 1.478(9) . ?
N6 C9 1.490(11) . ?
N6 C10 1.505(10) . ?
N6 C40 1.484(9) . ?
C1 C2 1.411(10) . ?
C1 C6 1.423(10) . ?
C2 C3 1.387(10) . ?
C2 C37 1.481(10) . ?
C3 C4 1.378(11) . ?
C4 C5 1.386(11) . ?
C4 C38 1.508(10) . ?
C5 C6 1.392(10) . ?
C6 C7 1.497(10) . ?
C8 C9 1.516(11) . ?
C10 C11 1.487(10) . ?
C11 C12 1.421(9) . ?
C11 C16 1.382(10) . ?
C12 C13 1.431(9) . ?
C13 C14 1.409(9) . ?
C13 C63 1.473(9) . ?
C14 C15 1.381(9) . ?
C15 C16 1.393(10) . ?
C15 C41 1.499(10) . ?
C17 C18 1.468(10) . ?
C17 C24 1.376(10) . ?
C18 C19 1.405(10) . ?
C18 C23 1.390(10) . ?
C19 C20 1.380(10) . ?
C20 C21 1.391(11) . ?
C21 C22 1.388(12) . ?
C22 C23 1.371(12) . ?
C24 C25 1.478(9) . ?
C25 C26 1.384(11) . ?
C25 C30 1.402(11) . ?
C26 C27 1.389(11) . ?
C27 C28 1.380(13) . ?
C28 C29 1.376(14) . ?
C29 C30 1.383(12) . ?
C31 C32 1.368(11) . ?
C31 C36 1.365(11) . ?
C32 C33 1.392(12) . ?
C33 C34 1.366(15) . ?
C34 C35 1.378(14) . ?
C35 C36 1.411(11) . ?
C43 C44 1.482(9) . ?
C43 C50 1.364(10) . ?
C44 C45 1.381(11) . ?
C44 C49 1.386(11) . ?
C45 C46 1.402(11) . ?
C46 C47 1.377(15) . ?
C47 C48 1.360(15) . ?
C48 C49 1.384(12) . ?
C50 C51 1.472(10) . ?
C51 C52 1.407(10) . ?
C51 C56 1.388(10) . ?
C52 C53 1.381(11) . ?
C53 C54 1.378(12) . ?
C54 C55 1.389(11) . ?
C55 C56 1.396(11) . ?
C57 C58 1.380(11) . ?
C57 C62 1.390(11) . ?
C58 C59 1.393(12) . ?
C59 C60 1.385(15) . ?
C60 C61 1.377(15) . ?
C61 C62 1.381(12) . ?
C64 C65 1.60(2) . ?
C66 C67 1.490(10) . ?
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
Ni1 O1 C1 C2 -176.8(5) . . . . ?
Ni1 O1 C1 C6 3.6(9) . . . . ?
Ni1 O2 C12 C11 38.3(8) . . . . ?
Ni1 O2 C12 C13 -141.7(5) . . . . ?
Ni1 O3 C64 O4 -22.2(19) . . . . ?
Ni1 O3 C64 O4A 3(3) . . . . ?
Ni1 O3 C64 C65 165.5(7) . . . . ?
Ni1 N5 C7 C6 -66.3(7) . . . . ?
Ni1 N5 C8 C9 48.8(7) . . . . ?
Ni1 N6 C9 C8 32.5(7) . . . . ?
Ni1 N6 C10 C11 63.9(7) . . . . ?
Ni2 O1 C1 C2 51.4(7) . . . . ?
Ni2 O1 C1 C6 -128.2(6) . . . . ?
Ni2 O2 C12 C11 -168.5(5) . . . . ?
Ni2 O2 C12 C13 11.5(9) . . . . ?
Ni2 O6 C66 O7 0.4(7) . . . . ?
Ni2 O6 C66 C67 -178.0(7) . . . . ?
Ni2 O7 C66 O6 -0.4(7) . . . . ?
Ni2 O7 C66 C67 178.0(7) . . . . ?
Ni2 N1 C17 C18 -30.1(10) . . . . ?
Ni2 N1 C17 C24 151.3(5) . . . . ?
Ni2 N1 C37 N2 -155.5(5) . . . . ?
Ni2 N1 C37 C2 28.3(10) . . . . ?
Ni2 N3 C43 C44 62.8(8) . . . . ?
Ni2 N3 C43 C50 -121.0(5) . . . . ?
Ni2 N3 C63 N4 127.4(5) . . . . ?
Ni2 N3 C63 C13 -57.0(7) . . . . ?
O1 C1 C2 C3 180.0(6) . . . . ?
O1 C1 C2 C37 -1.4(10) . . . . ?
O1 C1 C6 C5 178.8(6) . . . . ?
O1 C1 C6 C7 -3.1(11) . . . . ?
O2 C12 C13 C14 177.3(6) . . . . ?
O2 C12 C13 C63 2.9(10) . . . . ?
N1 C17 C18 C19 -40.0(11) . . . . ?
N1 C17 C18 C23 142.0(8) . . . . ?
N1 C17 C24 N2 0.5(8) . . . . ?
N1 C17 C24 C25 -179.6(7) . . . . ?
N2 C24 C25 C26 122.7(8) . . . . ?
N2 C24 C25 C30 -57.0(10) . . . . ?
N2 C31 C32 C33 -173.9(7) . . . . ?
N2 C31 C36 C35 173.8(6) . . . . ?
N3 C43 C44 C45 49.5(10) . . . . ?
N3 C43 C44 C49 -136.5(8) . . . . ?
N3 C43 C50 N4 -0.4(7) . . . . ?
N3 C43 C50 C51 -176.8(6) . . . . ?
N4 C50 C51 C52 -131.0(7) . . . . ?
N4 C50 C51 C56 51.9(10) . . . . ?
N4 C57 C58 C59 -179.5(6) . . . . ?
N4 C57 C62 C61 -178.8(6) . . . . ?
N5 C8 C9 N6 -56.6(8) . . . . ?
N6 C10 C11 C12 -60.1(9) . . . . ?
N6 C10 C11 C16 121.6(7) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C1 C2 C37 N1 -44.8(11) . . . . ?
C1 C2 C37 N2 139.5(7) . . . . ?
C1 C6 C7 N5 39.9(10) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
C2 C1 C6 C7 177.4(7) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C2 C3 C4 C38 176.3(7) . . . . ?
C3 C2 C37 N1 133.9(8) . . . . ?
C3 C2 C37 N2 -41.9(10) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 C1 1.0(11) . . . . ?
C4 C5 C6 C7 -177.3(7) . . . . ?
C5 C6 C7 N5 -141.9(7) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C1 C2 C37 178.2(6) . . . . ?
C7 N5 C8 C9 164.0(7) . . . . ?
C8 N5 C7 C6 -178.2(7) . . . . ?
C9 N6 C10 C11 -54.3(8) . . . . ?
C10 N6 C9 C8 151.9(6) . . . . ?
C10 C11 C12 O2 2.9(10) . . . . ?
C10 C11 C12 C13 -177.1(6) . . . . ?
C10 C11 C16 C15 178.3(7) . . . . ?
C11 C12 C13 C14 -2.6(9) . . . . ?
C11 C12 C13 C63 -177.0(6) . . . . ?
C12 C11 C16 C15 -0.1(11) . . . . ?
C12 C13 C14 C15 3.1(10) . . . . ?
C12 C13 C63 N3 27.3(10) . . . . ?
C12 C13 C63 N4 -157.7(6) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C13 C14 C15 C41 -179.8(7) . . . . ?
C14 C13 C63 N3 -147.0(7) . . . . ?
C14 C13 C63 N4 28.0(10) . . . . ?
C14 C15 C16 C11 0.3(10) . . . . ?
C16 C11 C12 O2 -178.7(6) . . . . ?
C16 C11 C12 C13 1.3(10) . . . . ?
C17 N1 C37 N2 0.9(8) . . . . ?
C17 N1 C37 C2 -175.2(7) . . . . ?
C17 C18 C19 C20 -177.1(7) . . . . ?
C17 C18 C23 C22 176.9(8) . . . . ?
C17 C24 C25 C26 -57.2(11) . . . . ?
C17 C24 C25 C30 123.1(9) . . . . ?
C18 C17 C24 N2 -178.1(7) . . . . ?
C18 C17 C24 C25 1.8(13) . . . . ?
C18 C19 C20 C21 -0.1(12) . . . . ?
C19 C18 C23 C22 -1.1(12) . . . . ?
C19 C20 C21 C22 -0.7(12) . . . . ?
C20 C21 C22 C23 0.6(13) . . . . ?
C21 C22 C23 C18 0.4(13) . . . . ?
C23 C18 C19 C20 0.9(11) . . . . ?
C24 N2 C31 C32 -70.6(10) . . . . ?
C24 N2 C31 C36 113.2(8) . . . . ?
C24 N2 C37 N1 -0.6(8) . . . . ?
C24 N2 C37 C2 175.8(7) . . . . ?
C24 C17 C18 C19 138.4(8) . . . . ?
C24 C17 C18 C23 -39.6(12) . . . . ?
C24 C25 C26 C27 179.0(7) . . . . ?
C24 C25 C30 C29 -179.9(8) . . . . ?
C25 C26 C27 C28 0.8(11) . . . . ?
C26 C25 C30 C29 0.3(12) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
C27 C28 C29 C30 -1.3(14) . . . . ?
C28 C29 C30 C25 0.9(14) . . . . ?
C30 C25 C26 C27 -1.2(11) . . . . ?
C31 N2 C24 C17 -174.8(7) . . . . ?
C31 N2 C24 C25 5.3(11) . . . . ?
C31 N2 C37 N1 174.4(6) . . . . ?
C31 N2 C37 C2 -9.2(11) . . . . ?
C31 C32 C33 C34 -1.2(13) . . . . ?
C32 C31 C36 C35 -2.3(12) . . . . ?
C32 C33 C34 C35 0.4(14) . . . . ?
C33 C34 C35 C36 -0.6(13) . . . . ?
C34 C35 C36 C31 1.5(12) . . . . ?
C36 C31 C32 C33 2.1(12) . . . . ?
C37 N1 C17 C18 177.8(7) . . . . ?
C37 N1 C17 C24 -0.9(8) . . . . ?
C37 N2 C24 C17 0.0(8) . . . . ?
C37 N2 C24 C25 -179.9(6) . . . . ?
C37 N2 C31 C32 115.5(8) . . . . ?
C37 N2 C31 C36 -60.7(10) . . . . ?
C37 C2 C3 C4 -177.0(7) . . . . ?
C38 C4 C5 C6 -177.6(7) . . . . ?
C39 N5 C7 C6 60.4(8) . . . . ?
C39 N5 C8 C9 -75.7(8) . . . . ?
C40 N6 C9 C8 -89.3(8) . . . . ?
C40 N6 C10 C11 -174.5(7) . . . . ?
C41 C15 C16 C11 178.3(7) . . . . ?
C43 N3 C63 N4 -2.4(7) . . . . ?
C43 N3 C63 C13 173.2(6) . . . . ?
C43 C44 C45 C46 174.3(7) . . . . ?
C43 C44 C49 C48 -174.6(8) . . . . ?
C43 C50 C51 C52 44.8(10) . . . . ?
C43 C50 C51 C56 -132.3(8) . . . . ?
C44 C43 C50 N4 175.6(6) . . . . ?
C44 C43 C50 C51 -0.8(12) . . . . ?
C44 C45 C46 C47 0.5(13) . . . . ?
C45 C44 C49 C48 -0.5(13) . . . . ?
C45 C46 C47 C48 -0.8(14) . . . . ?
C46 C47 C48 C49 0.4(16) . . . . ?
C47 C48 C49 C44 0.3(15) . . . . ?
C49 C44 C45 C46 0.2(12) . . . . ?
C50 N4 C57 C58 68.4(9) . . . . ?
C50 N4 C57 C62 -112.2(7) . . . . ?
C50 N4 C63 N3 2.2(7) . . . . ?
C50 N4 C63 C13 -173.4(6) . . . . ?
C50 C43 C44 C45 -126.0(8) . . . . ?
C50 C43 C44 C49 48.1(11) . . . . ?
C50 C51 C52 C53 -177.1(7) . . . . ?
C50 C51 C56 C55 179.3(7) . . . . ?
C51 C52 C53 C54 -1.0(12) . . . . ?
C52 C51 C56 C55 2.2(11) . . . . ?
C52 C53 C54 C55 -0.5(13) . . . . ?
C53 C54 C55 C56 2.8(12) . . . . ?
C54 C55 C56 C51 -3.7(12) . . . . ?
C56 C51 C52 C53 0.1(11) . . . . ?
C57 N4 C50 C43 168.1(6) . . . . ?
C57 N4 C50 C51 -15.3(10) . . . . ?
C57 N4 C63 N3 -166.6(6) . . . . ?
C57 N4 C63 C13 17.8(10) . . . . ?
C57 C58 C59 C60 -2.1(12) . . . . ?
C58 C57 C62 C61 0.6(11) . . . . ?
C58 C59 C60 C61 1.4(13) . . . . ?
C59 C60 C61 C62 0.4(13) . . . . ?
C60 C61 C62 C57 -1.4(12) . . . . ?
C62 C57 C58 C59 1.1(11) . . . . ?
C63 N3 C43 C44 -174.5(6) . . . . ?
C63 N3 C43 C50 1.7(7) . . . . ?
C63 N4 C50 C43 -1.1(7) . . . . ?
C63 N4 C50 C51 175.6(6) . . . . ?
C63 N4 C57 C58 -124.5(7) . . . . ?
C63 N4 C57 C62 54.9(9) . . . . ?
C63 C13 C14 C15 177.5(6) . . . . ?
