#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:44:37 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289463 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/45/7714505.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_7714505
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         'C78 H70 N6 Ni2 O9'
_chemical_formula_sum            'C78 H70 N6 Ni2 O9'
_chemical_formula_weight         1352.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-07-28
_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                 112.230(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0623(12)
_cell_length_b                   47.324(4)
_cell_length_c                   11.6909(8)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.82
_cell_volume                     7714.0(10)
_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      150.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            73662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.551
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8061.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       cube
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         13515
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+52.9260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11609
_reflns_number_total             13515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03084a2.cif
_cod_data_source_block           hmpi_niomeba
_cod_depositor_comments
'Adding full bibliography for 7714500--7714509.cif.'
_cod_database_code               7714505
_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. Twinned data refinement
 Scales: 0.9923(4)
 0.0077(4)
2. 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
3. Uiso/Uaniso restraints and constraints
C25 \\sim C25A \\sim C26 \\sim C26A \\sim C27 \\sim C27A \\sim C28 \\sim C28A
\\sim C29 \\sim C29A \\sim C30 \\sim C30A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B)
5.b 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), 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), C65(H65), C66(H66),
  C68(H68), C69(H69), C73(H73), C74(H74), C76(H76), C77(H77)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.94810(5) 0.30267(2) 0.59647(6) 0.01841(17) Uani 1 1 d . . . . .
Ni2 Ni 0.83402(4) 0.35891(2) 0.50949(6) 0.01754(17) Uani 1 1 d . . . . .
O1 O 0.9696(2) 0.34576(7) 0.6130(3) 0.0189(7) Uani 1 1 d . . . . .
O2 O 0.8246(2) 0.31780(7) 0.4642(3) 0.0184(7) Uani 1 1 d . . . . .
O3 O 1.0646(3) 0.28989(8) 0.7521(3) 0.0268(8) Uani 1 1 d . . . . .
O4 O 1.0314(3) 0.31283(8) 0.8977(4) 0.0329(9) Uani 1 1 d . . . . .
O5 O 0.8702(3) 0.30057(8) 0.7107(3) 0.0224(8) Uani 1 1 d . . . . .
H5A H 0.920(5) 0.3056(13) 0.792(6) 0.034 Uiso 1 1 d R . . . .
H5B H 0.831(5) 0.3157(14) 0.693(6) 0.034 Uiso 1 1 d R . . . .
O6 O 0.7701(2) 0.34866(7) 0.6398(3) 0.0217(8) Uani 1 1 d . . . . .
O7 O 0.6781(3) 0.35879(7) 0.4484(3) 0.0241(8) Uani 1 1 d . . . . .
O8 O 1.4623(3) 0.27333(10) 1.1932(4) 0.0472(12) Uani 1 1 d . . . . .
O9 O 0.3630(3) 0.30805(10) 0.6262(4) 0.0411(11) Uani 1 1 d . . . . .
N1 N 0.8737(3) 0.39797(9) 0.5882(4) 0.0195(9) Uani 1 1 d . . . . .
N2 N 0.9770(3) 0.42924(9) 0.7073(4) 0.0223(10) Uani 1 1 d . . . . .
N3 N 0.8185(3) 0.36723(9) 0.3215(4) 0.0197(9) Uani 1 1 d . . . . .
N4 N 0.6782(3) 0.37065(9) 0.1631(4) 0.0206(9) Uani 1 1 d . . . . .
N5 N 1.0376(3) 0.30199(9) 0.4950(4) 0.0226(10) Uani 1 1 d . . . . .
N6 N 0.9121(3) 0.26089(9) 0.5313(4) 0.0207(9) Uani 1 1 d . . . . .
C1 C 1.0435(4) 0.36033(11) 0.6066(5) 0.0200(11) Uani 1 1 d . . . . .
C2 C 1.0464(4) 0.39019(11) 0.6233(5) 0.0192(11) Uani 1 1 d . . . . .
C3 C 1.1238(4) 0.40572(12) 0.6180(5) 0.0248(12) Uani 1 1 d . . . . .
H3 H 1.123580 0.425674 0.626702 0.030 Uiso 1 1 calc R . . . .
C4 C 1.2003(4) 0.39319(12) 0.6008(5) 0.0284(13) Uani 1 1 d . . . . .
C5 C 1.1974(4) 0.36409(12) 0.5844(5) 0.0263(12) Uani 1 1 d . . . . .
H5 H 1.249048 0.355063 0.571282 0.032 Uiso 1 1 calc R . . . .
C6 C 1.1208(4) 0.34761(11) 0.5867(5) 0.0214(11) Uani 1 1 d . . . . .
C7 C 1.1292(4) 0.31610(11) 0.5688(5) 0.0247(12) Uani 1 1 d . . . . .
H7A H 1.175090 0.313060 0.527763 0.030 Uiso 1 1 calc R . . . .
H7B H 1.156217 0.306983 0.651087 0.030 Uiso 1 1 calc R . . . .
C8 C 1.0558(4) 0.27121(11) 0.4875(5) 0.0286(13) Uani 1 1 d . . . . .
H8A H 1.099160 0.264205 0.569381 0.034 Uiso 1 1 calc R . . . .
H8B H 1.087124 0.268000 0.427905 0.034 Uiso 1 1 calc R . . . .
C9 C 0.9609(4) 0.25525(12) 0.4459(5) 0.0252(12) Uani 1 1 d . . . . .
H9A H 0.917(4) 0.2604(12) 0.368(6) 0.030 Uiso 1 1 d R . . . .
H9B H 0.966(4) 0.2359(14) 0.442(5) 0.030 Uiso 1 1 d R . . . .
C10 C 0.8061(4) 0.25885(11) 0.4676(5) 0.0229(11) Uani 1 1 d . . . . .
H10A H 0.776424 0.264706 0.526364 0.027 Uiso 1 1 calc R . . . .
H10B H 0.789024 0.238799 0.446375 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7627(4) 0.27631(10) 0.3514(5) 0.0215(11) Uani 1 1 d . . . . .
C12 C 0.7734(3) 0.30606(10) 0.3573(5) 0.0173(10) Uani 1 1 d . . . . .
C13 C 0.7278(3) 0.32205(10) 0.2482(5) 0.0195(11) Uani 1 1 d . . . . .
C14 C 0.6749(4) 0.30791(11) 0.1377(5) 0.0226(11) Uani 1 1 d . . . . .
H14 H 0.646370 0.318607 0.064082 0.027 Uiso 1 1 calc R . . . .
C15 C 0.6628(4) 0.27872(11) 0.1328(5) 0.0220(11) Uani 1 1 d . . . . .
C16 C 0.7085(4) 0.26340(10) 0.2406(5) 0.0214(11) Uani 1 1 d . . . . .
H16 H 0.702295 0.243413 0.238228 0.026 Uiso 1 1 calc R . . . .
C17 C 0.8223(4) 0.41885(11) 0.6220(5) 0.0244(12) Uani 1 1 d . . . . .
C18 C 0.7185(4) 0.41911(11) 0.5872(5) 0.0254(12) Uani 1 1 d . . . . .
C19 C 0.6538(4) 0.41827(12) 0.4647(6) 0.0299(13) Uani 1 1 d . . . . .
H19 H 0.677107 0.416284 0.400147 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5570(4) 0.42027(14) 0.4363(6) 0.0389(15) Uani 1 1 d . . . . .
H20 H 0.514081 0.419765 0.352292 0.047 Uiso 1 1 calc R . . . .
C21 C 0.5209(4) 0.42301(14) 0.5284(7) 0.0448(17) Uani 1 1 d . . . . .
H21 H 0.453658 0.424204 0.508043 0.054 Uiso 1 1 calc R . . . .
C22 C 0.5842(5) 0.42400(15) 0.6510(7) 0.0460(17) Uani 1 1 d . . . . .
H22 H 0.560364 0.426040 0.715070 0.055 Uiso 1 1 calc R . . . .
C23 C 0.6817(4) 0.42203(14) 0.6796(6) 0.0386(15) Uani 1 1 d . . . . .
H23 H 0.724475 0.422673 0.763695 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8858(4) 0.43847(11) 0.6927(5) 0.0238(11) Uani 1 1 d . . . . .
C25 C 0.8631(19) 0.4663(5) 0.736(2) 0.028(3) Uani 0.66(3) 1 d . U P A 1
C25A C 0.872(4) 0.4633(11) 0.758(4) 0.031(4) Uani 0.34(3) 1 d . U P A 2
C26 C 0.8058(15) 0.4861(4) 0.6487(17) 0.033(3) Uani 0.66(3) 1 d . U P A 1
H26 H 0.806(7) 0.479(3) 0.571(12) 0.039 Uiso 0.66(3) 1 d R . P A 1
C26A C 0.814(3) 0.4843(9) 0.683(3) 0.032(4) Uani 0.34(3) 1 d . U P A 2
H26A H 0.769(14) 0.478(5) 0.56(2) 0.039 Uiso 0.34(3) 1 d R . P A 2
C27 C 0.7837(10) 0.5118(3) 0.6877(18) 0.036(3) Uani 0.66(3) 1 d . U P A 1
H27 H 0.740(10) 0.524(3) 0.627(11) 0.044 Uiso 0.66(3) 1 d R . P A 1
C27A C 0.798(2) 0.5099(6) 0.740(4) 0.039(3) Uani 0.34(3) 1 d . U P A 2
H27A H 0.727(19) 0.525(6) 0.66(2) 0.047 Uiso 0.34(3) 1 d R . P A 2
C28 C 0.8178(10) 0.5186(3) 0.811(2) 0.039(3) Uani 0.66(3) 1 d . U P A 1
H28 H 0.804(8) 0.541(2) 0.839(10) 0.047 Uiso 0.66(3) 1 d R . P A 1
C28A C 0.837(2) 0.5129(7) 0.860(3) 0.039(3) Uani 0.34(3) 1 d . U P A 2
H28A H 0.803(15) 0.534(4) 0.91(2) 0.047 Uiso 0.34(3) 1 d R . P A 2
C29 C 0.8758(12) 0.4997(4) 0.8973(17) 0.041(3) Uani 0.66(3) 1 d . U P A 1
H29 H 0.920(8) 0.502(2) 0.999(11) 0.050 Uiso 0.66(3) 1 d R . P A 1
C29A C 0.891(2) 0.4920(7) 0.938(3) 0.039(3) Uani 0.34(3) 1 d . U P A 2
H29A H 0.923(15) 0.485(5) 1.03(2) 0.047 Uiso 0.34(3) 1 d R . P A 2
C30 C 0.8988(13) 0.4737(3) 0.8608(17) 0.034(3) Uani 0.66(3) 1 d . U P A 1
H30 H 0.956(8) 0.459(3) 0.923(11) 0.041 Uiso 0.66(3) 1 d R . P A 1
C30A C 0.910(3) 0.4665(7) 0.886(3) 0.034(4) Uani 0.34(3) 1 d . U P A 2
H30A H 0.927(17) 0.454(5) 0.94(2) 0.041 Uiso 0.34(3) 1 d R . P A 2
C31 C 1.0662(4) 0.44258(11) 0.7824(5) 0.0238(12) Uani 1 1 d . . . . .
C32 C 1.0845(4) 0.47011(13) 0.7562(6) 0.0320(13) Uani 1 1 d . . . . .
H32 H 1.036978 0.480667 0.693505 0.038 Uiso 1 1 calc R . . . .
C33 C 1.1732(5) 0.48188(14) 0.8232(6) 0.0419(16) Uani 1 1 d . . . . .
H33 H 1.185898 0.500906 0.808264 0.050 Uiso 1 1 calc R . . . .
C34 C 1.2422(5) 0.46650(15) 0.9099(7) 0.0461(17) Uani 1 1 d . . . . .
H34 H 1.304175 0.474364 0.951498 0.055 Uiso 1 1 calc R . . . .
C35 C 1.2225(5) 0.43937(16) 0.9379(6) 0.0463(17) Uani 1 1 d . . . . .
H35 H 1.270403 0.429043 1.001191 0.056 Uiso 1 1 calc R . . . .
C36 C 1.1331(4) 0.42700(14) 0.8742(6) 0.0352(14) Uani 1 1 d . . . . .
H36 H 1.119059 0.408457 0.893537 0.042 Uiso 1 1 calc R . . . .
C37 C 0.9665(4) 0.40455(10) 0.6404(5) 0.0182(10) Uani 1 1 d . . . . .
C38 C 1.2831(4) 0.41082(14) 0.5960(7) 0.0400(16) Uani 1 1 d . . . . .
H38A H 1.257868 0.427439 0.543811 0.060 Uiso 1 1 calc GR . . . .
H38B H 1.321357 0.399459 0.561466 0.060 Uiso 1 1 calc GR . . . .
H38C H 1.323500 0.416918 0.679714 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.9982(4) 0.31491(12) 0.3707(5) 0.0265(12) Uani 1 1 d . . . . .
H39A H 0.941302 0.304372 0.318454 0.040 Uiso 1 1 calc GR . . . .
H39B H 1.046714 0.314344 0.333722 0.040 Uiso 1 1 calc GR . . . .
H39C H 0.980487 0.334586 0.377507 0.040 Uiso 1 1 calc GR . . . .
C40 C 0.9409(5) 0.23982(12) 0.6323(6) 0.0327(14) Uani 1 1 d . . . . .
H40A H 1.018(5) 0.2424(14) 0.673(6) 0.049 Uiso 1 1 d R . . . .
H40B H 0.929(5) 0.2187(15) 0.593(6) 0.049 Uiso 1 1 d R . . . .
H40C H 0.921(5) 0.2463(15) 0.699(7) 0.049 Uiso 1 1 d R . . . .
C41 C 0.5999(4) 0.26416(12) 0.0148(5) 0.0306(13) Uani 1 1 d . . . . .
H41A H 0.625546 0.267538 -0.049531 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.534580 0.271705 -0.012114 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.598842 0.243804 0.029613 0.046 Uiso 1 1 calc GR . . . .
C42 C 0.7409(4) 0.35303(10) 0.2470(5) 0.0189(11) Uani 1 1 d . . . . .
C43 C 0.8056(4) 0.39491(10) 0.2780(5) 0.0205(11) Uani 1 1 d . . . . .
C44 C 0.8809(4) 0.41707(11) 0.3240(5) 0.0222(11) Uani 1 1 d . . . . .
C45 C 0.9686(4) 0.41236(12) 0.3169(5) 0.0304(13) Uani 1 1 d . . . . .
H45 H 0.982486 0.394511 0.290417 0.037 Uiso 1 1 calc R . . . .
C46 C 1.0372(4) 0.43373(14) 0.3485(6) 0.0388(15) Uani 1 1 d . . . . .
H46 H 1.096897 0.430609 0.340409 0.047 Uiso 1 1 calc R . . . .
C47 C 1.0193(5) 0.45944(14) 0.3915(6) 0.0439(17) Uani 1 1 d . . . . .
H47 H 1.066384 0.473934 0.414235 0.053 Uiso 1 1 calc R . . . .
C48 C 0.9310(5) 0.46371(12) 0.4010(6) 0.0364(15) Uani 1 1 d . . . . .
H48 H 0.918155 0.481165 0.431910 0.044 Uiso 1 1 calc R . . . .
C49 C 0.8620(4) 0.44293(11) 0.3662(5) 0.0301(13) Uani 1 1 d . . . . .
H49 H 0.801362 0.446276 0.370965 0.036 Uiso 1 1 calc R . . . .
C50 C 0.7205(4) 0.39781(10) 0.1830(5) 0.0216(11) Uani 1 1 d . . . . .
C51 C 0.6730(4) 0.42253(11) 0.1068(5) 0.0237(12) Uani 1 1 d . . . . .
C52 C 0.5830(4) 0.43124(13) 0.1006(6) 0.0380(15) Uani 1 1 d . . . . .
H52 H 0.551624 0.421065 0.144559 0.046 Uiso 1 1 calc R . . . .
C53 C 0.5387(5) 0.45458(14) 0.0310(8) 0.054(2) Uani 1 1 d . . . . .
H53 H 0.477475 0.460475 0.027486 0.064 Uiso 1 1 calc R . . . .
C54 C 0.5841(6) 0.46920(14) -0.0333(7) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.554024 0.485288 -0.080736 0.062 Uiso 1 1 calc R . . . .
C55 C 0.6729(5) 0.46069(14) -0.0292(6) 0.0477(18) Uani 1 1 d . . . . .
H55 H 0.703290 0.470673 -0.074889 0.057 Uiso 1 1 calc R . . . .
C56 C 0.7182(5) 0.43724(12) 0.0426(5) 0.0325(13) Uani 1 1 d . . . . .
H56 H 0.779875 0.431513 0.046949 0.039 Uiso 1 1 calc R . . . .
C57 C 0.5819(4) 0.36549(11) 0.0787(5) 0.0275(13) Uani 1 1 d . . . . .
C58 C 0.5130(4) 0.35934(13) 0.1257(6) 0.0353(14) Uani 1 1 d . . . . .
H58 H 0.529313 0.357415 0.212181 0.042 Uiso 1 1 calc R . . . .
C59 C 0.4185(5) 0.35600(16) 0.0425(9) 0.058(2) Uani 1 1 d . . . . .
H59 H 0.369967 0.351313 0.072632 0.070 Uiso 1 1 calc R . . . .
C60 C 0.3946(5) 0.35940(17) -0.0824(9) 0.066(3) Uani 1 1 d . . . . .
H60 H 0.329623 0.357604 -0.137534 0.080 Uiso 1 1 calc R . . . .
C61 C 0.4648(6) 0.36542(15) -0.1278(7) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.448275 0.367370 -0.214254 0.072 Uiso 1 1 calc R . . . .
C62 C 0.5595(5) 0.36864(12) -0.0471(6) 0.0372(15) Uani 1 1 d . . . . .
H62 H 0.608174 0.372916 -0.077622 0.045 Uiso 1 1 calc R . . . .
C63 C 1.0856(4) 0.29859(11) 0.8614(5) 0.0237(12) Uani 1 1 d . . . . .
C64 C 1.1831(4) 0.29078(12) 0.9539(5) 0.0287(13) Uani 1 1 d . . . . .
C65 C 1.2426(4) 0.27209(14) 0.9213(6) 0.0350(14) Uani 1 1 d . . . . .
H65 H 1.219885 0.263606 0.841752 0.042 Uiso 1 1 calc R . . . .
C66 C 1.3350(5) 0.26604(14) 1.0057(6) 0.0394(15) Uani 1 1 d . . . . .
H66 H 1.374414 0.252981 0.984861 0.047 Uiso 1 1 calc R . . . .
C67 C 1.3684(4) 0.27906(14) 1.1187(6) 0.0394(15) Uani 1 1 d . . . . .
C68 C 1.3096(5) 0.29654(15) 1.1550(6) 0.0430(16) Uani 1 1 d . . . . .
H68 H 1.331331 0.304499 1.235555 0.052 Uiso 1 1 calc R . . . .
C69 C 1.2160(5) 0.30205(14) 1.0676(6) 0.0388(15) Uani 1 1 d . . . . .
H69 H 1.175183 0.314174 1.090314 0.047 Uiso 1 1 calc R . . . .
C70 C 1.5046(5) 0.29043(15) 1.2998(6) 0.0433(17) Uani 1 1 d . . . . .
H70A H 1.501702 0.310303 1.274992 0.065 Uiso 1 1 calc GR . . . .
H70B H 1.571687 0.284851 1.343114 0.065 Uiso 1 1 calc GR . . . .
H70C H 1.469638 0.287963 1.354749 0.065 Uiso 1 1 calc GR . . . .
C71 C 0.6864(4) 0.34986(11) 0.5525(5) 0.0227(11) Uani 1 1 d . . . . .
C72 C 0.6025(4) 0.33946(11) 0.5772(5) 0.0230(11) Uani 1 1 d . . . . .
C73 C 0.6143(4) 0.32300(13) 0.6787(5) 0.0311(13) Uani 1 1 d . . . . .
H73 H 0.677202 0.319217 0.736632 0.037 Uiso 1 1 calc R . . . .
C74 C 0.5367(4) 0.31191(13) 0.6980(6) 0.0341(14) Uani 1 1 d . . . . .
H74 H 0.546582 0.300117 0.767497 0.041 Uiso 1 1 calc R . . . .
C75 C 0.4438(4) 0.31784(12) 0.6163(5) 0.0280(12) Uani 1 1 d . . . . .
C76 C 0.4308(4) 0.33486(13) 0.5127(6) 0.0328(14) Uani 1 1 d . . . . .
H76 H 0.367902 0.339154 0.456062 0.039 Uiso 1 1 calc R . . . .
C77 C 0.5089(4) 0.34524(11) 0.4936(5) 0.0260(12) Uani 1 1 d . . . . .
H77 H 0.499668 0.356515 0.422811 0.031 Uiso 1 1 calc R . . . .
C78 C 0.3731(5) 0.29148(15) 0.7334(7) 0.0441(17) Uani 1 1 d . . . . .
H78A H 0.404611 0.273536 0.730330 0.066 Uiso 1 1 calc GR . . . .
H78B H 0.309570 0.287715 0.734960 0.066 Uiso 1 1 calc GR . . . .
H78C H 0.411970 0.301870 0.808126 0.066 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 40.11(9) . . ?
O1 Ni1 O3 98.90(14) . . ?
O1 Ni1 O5 95.36(14) . . ?
O1 Ni1 N5 87.51(15) . . ?
O1 Ni1 N6 165.48(15) . . ?
O2 Ni1 Ni2 39.16(9) . . ?
O2 Ni1 O1 77.89(13) . . ?
O2 Ni1 O3 170.46(15) . . ?
O2 Ni1 O5 85.99(15) . . ?
O2 Ni1 N5 99.90(16) . . ?
O2 Ni1 N6 91.08(15) . . ?
O3 Ni1 Ni2 135.22(11) . . ?
O3 Ni1 O5 85.36(15) . . ?
O3 Ni1 N5 88.86(16) . . ?
O3 Ni1 N6 93.44(16) . . ?
O5 Ni1 Ni2 82.85(11) . . ?
O5 Ni1 N5 173.89(16) . . ?
O5 Ni1 N6 93.22(16) . . ?
N5 Ni1 Ni2 102.72(12) . . ?
N5 Ni1 N6 85.10(17) . . ?
N6 Ni1 Ni2 130.17(12) . . ?
O1 Ni2 Ni1 40.69(9) . . ?
O1 Ni2 O6 97.32(14) . . ?
O1 Ni2 O7 155.07(14) . . ?
O1 Ni2 N1 87.26(15) . . ?
O1 Ni2 N3 111.04(15) . . ?
O2 Ni2 Ni1 40.09(10) . . ?
O2 Ni2 O1 79.37(13) . . ?
O2 Ni2 O6 87.87(14) . . ?
O2 Ni2 O7 87.23(14) . . ?
O2 Ni2 N1 166.32(16) . . ?
O2 Ni2 N3 86.45(15) . . ?
O6 Ni2 Ni1 85.15(10) . . ?
O6 Ni2 O7 60.97(13) . . ?
O6 Ni2 N3 149.45(15) . . ?
O7 Ni2 Ni1 119.76(10) . . ?
N1 Ni2 Ni1 126.24(12) . . ?
N1 Ni2 O6 91.02(15) . . ?
N1 Ni2 O7 104.12(15) . . ?
N1 Ni2 N3 101.17(17) . . ?
N3 Ni2 Ni1 108.77(11) . . ?
N3 Ni2 O7 88.77(15) . . ?
Ni2 O1 Ni1 99.20(14) . . ?
C1 O1 Ni1 127.6(3) . . ?
C1 O1 Ni2 118.6(3) . . ?
Ni2 O2 Ni1 100.75(14) . . ?
C12 O2 Ni1 127.4(3) . . ?
C12 O2 Ni2 128.1(3) . . ?
C63 O3 Ni1 126.5(4) . . ?
C71 O6 Ni2 89.7(3) . . ?
C71 O7 Ni2 89.1(3) . . ?
C67 O8 C70 117.1(5) . . ?
C75 O9 C78 117.5(5) . . ?
C17 N1 Ni2 131.6(3) . . ?
C37 N1 Ni2 119.6(3) . . ?
C37 N1 C17 107.6(4) . . ?
C24 N2 C31 125.9(4) . . ?
C37 N2 C24 107.5(4) . . ?
C37 N2 C31 126.6(4) . . ?
C42 N3 Ni2 107.5(3) . . ?
C42 N3 C43 105.5(4) . . ?
C43 N3 Ni2 119.4(3) . . ?
C42 N4 C50 107.0(4) . . ?
C42 N4 C57 129.6(4) . . ?
C50 N4 C57 123.0(4) . . ?
C7 N5 Ni1 108.6(3) . . ?
C7 N5 C8 108.9(4) . . ?
C8 N5 Ni1 102.7(3) . . ?
C39 N5 Ni1 116.3(3) . . ?
C39 N5 C7 109.0(4) . . ?
C39 N5 C8 111.1(4) . . ?
C9 N6 Ni1 106.8(3) . . ?
C9 N6 C10 111.5(4) . . ?
C9 N6 C40 110.4(4) . . ?
C10 N6 Ni1 108.8(3) . . ?
C40 N6 Ni1 112.6(3) . . ?
C40 N6 C10 106.9(4) . . ?
O1 C1 C2 119.2(4) . . ?
O1 C1 C6 123.2(5) . . ?
C6 C1 C2 117.6(5) . . ?
C1 C2 C37 119.7(4) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 C37 120.4(5) . . ?
C4 C3 C2 122.5(5) . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C38 120.9(5) . . ?
C5 C4 C38 121.5(5) . . ?
C4 C5 C6 122.2(5) . . ?
C1 C6 C7 124.1(5) . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C7 115.6(5) . . ?
N5 C7 C6 114.5(4) . . ?
N5 C8 C9 109.4(4) . . ?
N6 C9 C8 110.0(4) . . ?
N6 C10 C11 115.6(4) . . ?
C12 C11 C10 119.8(5) . . ?
C16 C11 C10 120.1(4) . . ?
C16 C11 C12 120.0(5) . . ?
O2 C12 C11 118.7(4) . . ?
O2 C12 C13 122.6(4) . . ?
C11 C12 C13 118.7(5) . . ?
C12 C13 C42 121.1(4) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 C42 119.7(4) . . ?
C15 C14 C13 122.1(5) . . ?
C14 C15 C41 121.1(5) . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 C41 121.0(5) . . ?
C11 C16 C15 122.2(5) . . ?
N1 C17 C18 125.1(5) . . ?
C24 C17 N1 108.4(5) . . ?
C24 C17 C18 126.5(5) . . ?
C19 C18 C17 123.0(5) . . ?
C23 C18 C17 118.9(5) . . ?
C23 C18 C19 118.0(5) . . ?
C20 C19 C18 120.8(6) . . ?
C19 C20 C21 120.9(6) . . ?
C20 C21 C22 119.2(6) . . ?
C23 C22 C21 120.0(6) . . ?
C22 C23 C18 121.1(6) . . ?
N2 C24 C25 125.3(11) . . ?
N2 C24 C25A 121(2) . . ?
C17 C24 N2 107.1(4) . . ?
C17 C24 C25 127.3(11) . . ?
C17 C24 C25A 131(2) . . ?
C26 C25 C24 119.6(16) . . ?
C30 C25 C24 121.9(13) . . ?
C30 C25 C26 118.5(16) . . ?
C26A C25A C24 115(3) . . ?
C30A C25A C24 124(3) . . ?
C30A C25A C26A 120(4) . . ?
C27 C26 C25 120.1(13) . . ?
C25A C26A C27A 119(3) . . ?
C28 C27 C26 120.9(12) . . ?
C28A C27A C26A 120(2) . . ?
C27 C28 C29 119.6(12) . . ?
C27A C28A C29A 122(3) . . ?
C28 C29 C30 120.7(11) . . ?
C28A C29A C30A 120(2) . . ?
C29 C30 C25 120.1(12) . . ?
C25A C30A C29A 119(3) . . ?
C32 C31 N2 119.5(5) . . ?
C36 C31 N2 118.6(5) . . ?
C36 C31 C32 121.7(5) . . ?
C33 C32 C31 118.8(6) . . ?
C34 C33 C32 120.6(6) . . ?
C33 C34 C35 120.2(6) . . ?
C34 C35 C36 120.8(6) . . ?
C31 C36 C35 117.7(6) . . ?
N1 C37 N2 109.4(4) . . ?
N1 C37 C2 127.2(4) . . ?
N2 C37 C2 123.2(4) . . ?
N3 C42 N4 110.9(4) . . ?
N3 C42 C13 125.1(4) . . ?
N4 C42 C13 123.8(4) . . ?
N3 C43 C44 123.4(4) . . ?
C50 C43 N3 110.7(4) . . ?
C50 C43 C44 125.7(5) . . ?
C45 C44 C43 118.9(5) . . ?
C45 C44 C49 119.7(5) . . ?
C49 C44 C43 121.3(5) . . ?
C44 C45 C46 120.1(6) . . ?
C47 C46 C45 120.5(6) . . ?
C46 C47 C48 118.8(6) . . ?
C49 C48 C47 120.7(6) . . ?
C48 C49 C44 120.2(6) . . ?
N4 C50 C51 122.2(5) . . ?
C43 C50 N4 105.8(4) . . ?
C43 C50 C51 132.0(5) . . ?
C52 C51 C50 120.3(5) . . ?
C56 C51 C50 120.0(5) . . ?
C56 C51 C52 119.7(5) . . ?
C53 C52 C51 120.6(7) . . ?
C54 C53 C52 119.6(7) . . ?
C53 C54 C55 120.6(6) . . ?
C54 C55 C56 119.8(7) . . ?
C51 C56 C55 119.8(6) . . ?
C58 C57 N4 118.7(5) . . ?
C58 C57 C62 121.9(6) . . ?
C62 C57 N4 119.2(5) . . ?
C57 C58 C59 118.0(7) . . ?
C60 C59 C58 121.0(8) . . ?
C59 C60 C61 120.1(7) . . ?
C60 C61 C62 120.1(8) . . ?
C57 C62 C61 118.9(7) . . ?
O3 C63 C64 116.7(5) . . ?
O4 C63 O3 125.0(5) . . ?
O4 C63 C64 118.3(5) . . ?
C65 C64 C63 120.5(5) . . ?
C69 C64 C63 120.6(6) . . ?
C69 C64 C65 118.8(6) . . ?
C66 C65 C64 120.2(6) . . ?
C67 C66 C65 119.5(6) . . ?
O8 C67 C68 122.9(6) . . ?
C66 C67 O8 115.8(6) . . ?
C66 C67 C68 121.3(6) . . ?
C67 C68 C69 117.6(6) . . ?
C64 C69 C68 122.4(6) . . ?
O6 C71 C72 118.8(5) . . ?
O7 C71 O6 119.6(5) . . ?
O7 C71 C72 121.6(5) . . ?
C73 C72 C71 121.0(5) . . ?
C73 C72 C77 118.6(5) . . ?
C77 C72 C71 120.4(5) . . ?
C72 C73 C74 121.2(5) . . ?
C73 C74 C75 120.5(5) . . ?
O9 C75 C74 125.3(5) . . ?
O9 C75 C76 115.8(5) . . ?
C74 C75 C76 118.9(5) . . ?
C77 C76 C75 119.9(5) . . ?
C76 C77 C72 121.0(5) . . ?
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 3.1222(9) . ?
Ni1 O1 2.062(3) . ?
Ni1 O2 2.047(3) . ?
Ni1 O3 2.083(4) . ?
Ni1 O5 2.087(4) . ?
Ni1 N5 2.106(5) . ?
Ni1 N6 2.115(4) . ?
Ni2 O1 2.037(3) . ?
Ni2 O2 2.007(3) . ?
Ni2 O6 2.143(4) . ?
Ni2 O7 2.181(4) . ?
Ni2 N1 2.051(4) . ?
Ni2 N3 2.157(4) . ?
O1 C1 1.335(6) . ?
O2 C12 1.317(6) . ?
O3 C63 1.264(6) . ?
O4 C63 1.250(7) . ?
O6 C71 1.289(6) . ?
O7 C71 1.250(6) . ?
O8 C67 1.379(7) . ?
O8 C70 1.418(8) . ?
O9 C75 1.347(7) . ?
O9 C78 1.437(7) . ?
N1 C17 1.401(6) . ?
N1 C37 1.333(6) . ?
N2 C24 1.389(7) . ?
N2 C31 1.443(7) . ?
N2 C37 1.381(6) . ?
N3 C42 1.344(7) . ?
N3 C43 1.392(6) . ?
N4 C42 1.359(6) . ?
N4 C50 1.414(6) . ?
N4 C57 1.433(7) . ?
N5 C7 1.481(7) . ?
N5 C8 1.491(7) . ?
N5 C39 1.479(7) . ?
N6 C9 1.471(7) . ?
N6 C10 1.487(7) . ?
N6 C40 1.479(7) . ?
C1 C2 1.425(7) . ?
C1 C6 1.406(7) . ?
C2 C3 1.399(7) . ?
C2 C37 1.460(7) . ?
C3 C4 1.376(8) . ?
C4 C5 1.389(8) . ?
C4 C38 1.519(8) . ?
C5 C6 1.401(7) . ?
C6 C7 1.518(7) . ?
C8 C9 1.525(8) . ?
C10 C11 1.511(7) . ?
C11 C12 1.416(7) . ?
C11 C16 1.385(7) . ?
C12 C13 1.418(7) . ?
C13 C14 1.404(7) . ?
C13 C42 1.480(7) . ?
C14 C15 1.392(7) . ?
C15 C16 1.390(7) . ?
C15 C41 1.512(7) . ?
C17 C18 1.459(7) . ?
C17 C24 1.365(8) . ?
C18 C19 1.396(8) . ?
C18 C23 1.395(8) . ?
C19 C20 1.371(8) . ?
C20 C21 1.383(10) . ?
C21 C22 1.390(10) . ?
C22 C23 1.381(9) . ?
C24 C25 1.50(3) . ?
C24 C25A 1.45(6) . ?
C25 C26 1.414(19) . ?
C25 C30 1.39(2) . ?
C25A C26A 1.40(4) . ?
C25A C30A 1.40(5) . ?
C26 C27 1.38(2) . ?
C26A C27A 1.44(5) . ?
C27 C28 1.373(17) . ?
C27A C28A 1.31(4) . ?
C28 C29 1.386(17) . ?
C28A C29A 1.38(3) . ?
C29 C30 1.388(18) . ?
C29A C30A 1.43(3) . ?
C31 C32 1.390(8) . ?
C31 C36 1.376(8) . ?
C32 C33 1.385(8) . ?
C33 C34 1.357(10) . ?
C34 C35 1.385(10) . ?
C35 C36 1.397(9) . ?
C43 C44 1.488(7) . ?
C43 C50 1.348(7) . ?
C44 C45 1.372(8) . ?
C44 C49 1.388(8) . ?
C45 C46 1.392(8) . ?
C46 C47 1.382(10) . ?
C47 C48 1.390(10) . ?
C48 C49 1.375(8) . ?
C50 C51 1.481(7) . ?
C51 C52 1.392(8) . ?
C51 C56 1.378(8) . ?
C52 C53 1.384(9) . ?
C53 C54 1.378(11) . ?
C54 C55 1.381(11) . ?
C55 C56 1.403(8) . ?
C57 C58 1.377(9) . ?
C57 C62 1.387(9) . ?
C58 C59 1.397(9) . ?
C59 C60 1.374(13) . ?
C60 C61 1.380(13) . ?
C61 C62 1.390(10) . ?
C63 C64 1.504(8) . ?
C64 C65 1.411(8) . ?
C64 C69 1.340(8) . ?
C65 C66 1.398(9) . ?
C66 C67 1.369(9) . ?
C67 C68 1.390(9) . ?
C68 C69 1.417(9) . ?
C71 C72 1.482(7) . ?
C72 C73 1.374(8) . ?
C72 C77 1.405(7) . ?
C73 C74 1.376(8) . ?
C74 C75 1.392(8) . ?
C75 C76 1.405(8) . ?
C76 C77 1.369(8) . ?
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 -178.6(3) . . . . ?
Ni1 O1 C1 C6 0.0(7) . . . . ?
Ni1 O2 C12 C11 37.9(6) . . . . ?
Ni1 O2 C12 C13 -142.7(4) . . . . ?
Ni1 O3 C63 O4 12.4(8) . . . . ?
Ni1 O3 C63 C64 -168.2(3) . . . . ?
Ni1 N5 C7 C6 -67.5(5) . . . . ?
Ni1 N5 C8 C9 48.6(5) . . . . ?
Ni1 N6 C9 C8 32.5(5) . . . . ?
Ni1 N6 C10 C11 65.0(5) . . . . ?
Ni2 O1 C1 C2 51.0(6) . . . . ?
Ni2 O1 C1 C6 -130.5(4) . . . . ?
Ni2 O2 C12 C11 -168.2(3) . . . . ?
Ni2 O2 C12 C13 11.3(7) . . . . ?
Ni2 O6 C71 O7 -8.3(5) . . . . ?
Ni2 O6 C71 C72 169.3(4) . . . . ?
Ni2 O7 C71 O6 8.2(5) . . . . ?
Ni2 O7 C71 C72 -169.4(4) . . . . ?
Ni2 N1 C17 C18 -11.5(8) . . . . ?
Ni2 N1 C17 C24 168.1(4) . . . . ?
Ni2 N1 C37 N2 -168.6(3) . . . . ?
Ni2 N1 C37 C2 16.9(7) . . . . ?
Ni2 N3 C42 N4 125.6(4) . . . . ?
Ni2 N3 C42 C13 -59.1(6) . . . . ?
Ni2 N3 C43 C44 67.1(6) . . . . ?
Ni2 N3 C43 C50 -118.3(4) . . . . ?
O1 C1 C2 C3 179.4(5) . . . . ?
O1 C1 C2 C37 -3.2(7) . . . . ?
O1 C1 C6 C5 -178.2(5) . . . . ?
O1 C1 C6 C7 0.7(8) . . . . ?
O2 C12 C13 C14 179.7(5) . . . . ?
O2 C12 C13 C42 4.1(8) . . . . ?
O3 C63 C64 C65 -6.7(8) . . . . ?
O3 C63 C64 C69 171.4(6) . . . . ?
O4 C63 C64 C65 172.8(5) . . . . ?
O4 C63 C64 C69 -9.2(8) . . . . ?
O6 C71 C72 C73 -15.0(8) . . . . ?
O6 C71 C72 C77 167.9(5) . . . . ?
O7 C71 C72 C73 162.5(5) . . . . ?
O7 C71 C72 C77 -14.6(8) . . . . ?
O8 C67 C68 C69 176.6(6) . . . . ?
O9 C75 C76 C77 -178.6(5) . . . . ?
N1 C17 C18 C19 -56.7(8) . . . . ?
N1 C17 C18 C23 127.3(6) . . . . ?
N1 C17 C24 N2 -2.4(6) . . . . ?
N1 C17 C24 C25 171.6(12) . . . . ?
N1 C17 C24 C25A -176(2) . . . . ?
N2 C24 C25 C26 116.5(16) . . . . ?
N2 C24 C25 C30 -62(2) . . . . ?
N2 C24 C25A C26A 125(3) . . . . ?
N2 C24 C25A C30A -58(5) . . . . ?
N2 C31 C32 C33 -175.2(5) . . . . ?
N2 C31 C36 C35 173.9(6) . . . . ?
N3 C43 C44 C45 56.8(7) . . . . ?
N3 C43 C44 C49 -127.3(6) . . . . ?
N3 C43 C50 N4 -1.4(6) . . . . ?
N3 C43 C50 C51 179.2(5) . . . . ?
N4 C50 C51 C52 58.8(7) . . . . ?
N4 C50 C51 C56 -121.9(6) . . . . ?
N4 C57 C58 C59 176.3(5) . . . . ?
N4 C57 C62 C61 -175.8(5) . . . . ?
N5 C8 C9 N6 -57.1(6) . . . . ?
N6 C10 C11 C12 -60.6(6) . . . . ?
N6 C10 C11 C16 122.7(5) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C1 C2 C37 N1 -35.1(8) . . . . ?
C1 C2 C37 N2 151.1(5) . . . . ?
C1 C6 C7 N5 38.3(7) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C1 C6 C7 179.2(5) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C2 C3 C4 C38 -179.8(5) . . . . ?
C3 C2 C37 N1 142.3(5) . . . . ?
C3 C2 C37 N2 -31.6(7) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C4 C5 C6 C7 -179.3(5) . . . . ?
C5 C6 C7 N5 -142.7(5) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C6 C1 C2 C37 178.1(5) . . . . ?
C7 N5 C8 C9 163.6(4) . . . . ?
C8 N5 C7 C6 -178.6(5) . . . . ?
C9 N6 C10 C11 -52.4(6) . . . . ?
C10 N6 C9 C8 151.1(4) . . . . ?
C10 C11 C12 O2 2.7(7) . . . . ?
C10 C11 C12 C13 -176.8(5) . . . . ?
C10 C11 C16 C15 176.4(5) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C11 C12 C13 C42 -176.5(5) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
C12 C13 C14 C15 2.3(8) . . . . ?
C12 C13 C42 N3 27.8(8) . . . . ?
C12 C13 C42 N4 -157.5(5) . . . . ?
C13 C14 C15 C16 -2.7(8) . . . . ?
C13 C14 C15 C41 175.8(5) . . . . ?
C14 C13 C42 N3 -147.8(5) . . . . ?
C14 C13 C42 N4 26.9(8) . . . . ?
C14 C15 C16 C11 1.6(8) . . . . ?
C16 C11 C12 O2 179.4(5) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
C17 N1 C37 N2 -0.1(6) . . . . ?
C17 N1 C37 C2 -174.7(5) . . . . ?
C17 C18 C19 C20 -176.0(5) . . . . ?
C17 C18 C23 C22 176.3(6) . . . . ?
C17 C24 C25 C26 -56(2) . . . . ?
C17 C24 C25 C30 125.2(16) . . . . ?
C17 C24 C25A C26A -63(5) . . . . ?
C17 C24 C25A C30A 115(4) . . . . ?
C18 C17 C24 N2 177.2(5) . . . . ?
C18 C17 C24 C25 -8.8(15) . . . . ?
C18 C17 C24 C25A 4(3) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C19 C18 C23 C22 0.1(9) . . . . ?
C19 C20 C21 C22 0.6(10) . . . . ?
C20 C21 C22 C23 -0.5(10) . . . . ?
C21 C22 C23 C18 0.2(10) . . . . ?
C23 C18 C19 C20 0.0(9) . . . . ?
C24 N2 C31 C32 -61.1(7) . . . . ?
C24 N2 C31 C36 122.5(6) . . . . ?
C24 N2 C37 N1 -1.3(6) . . . . ?
C24 N2 C37 C2 173.5(5) . . . . ?
C24 C17 C18 C19 123.8(7) . . . . ?
C24 C17 C18 C23 -52.3(8) . . . . ?
C24 C25 C26 C27 179.5(18) . . . . ?
C24 C25 C30 C29 -179.8(18) . . . . ?
C24 C25A C26A C27A -179(4) . . . . ?
C24 C25A C30A C29A 180(4) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C25A C26A C27A C28A -1(5) . . . . ?
C26 C25 C30 C29 2(3) . . . . ?
C26 C27 C28 C29 0.6(19) . . . . ?
C26A C25A C30A C29A -3(6) . . . . ?
C26A C27A C28A C29A -2(4) . . . . ?
C27 C28 C29 C30 -0.9(19) . . . . ?
C27A C28A C29A C30A 3(4) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?
C28A C29A C30A C25A -1(5) . . . . ?
C30 C25 C26 C27 -2(3) . . . . ?
C30A C25A C26A C27A 4(6) . . . . ?
C31 N2 C24 C17 -175.6(5) . . . . ?
C31 N2 C24 C25 10.3(14) . . . . ?
C31 N2 C24 C25A -1(2) . . . . ?
C31 N2 C37 N1 176.5(5) . . . . ?
C31 N2 C37 C2 -8.7(8) . . . . ?
C31 C32 C33 C34 2.2(10) . . . . ?
C32 C31 C36 C35 -2.5(9) . . . . ?
C32 C33 C34 C35 -4.1(11) . . . . ?
C33 C34 C35 C36 2.7(11) . . . . ?
C34 C35 C36 C31 0.6(10) . . . . ?
C36 C31 C32 C33 1.1(9) . . . . ?
C37 N1 C17 C18 -178.0(5) . . . . ?
C37 N1 C17 C24 1.6(6) . . . . ?
C37 N2 C24 C17 2.3(6) . . . . ?
C37 N2 C24 C25 -171.8(12) . . . . ?
C37 N2 C24 C25A 176(2) . . . . ?
C37 N2 C31 C32 121.5(6) . . . . ?
C37 N2 C31 C36 -55.0(8) . . . . ?
C37 C2 C3 C4 -179.4(5) . . . . ?
C38 C4 C5 C6 -179.0(6) . . . . ?
C39 N5 C7 C6 60.1(6) . . . . ?
C39 N5 C8 C9 -76.4(6) . . . . ?
C40 N6 C9 C8 -90.2(5) . . . . ?
C40 N6 C10 C11 -173.2(5) . . . . ?
C41 C15 C16 C11 -176.8(5) . . . . ?
C42 N3 C43 C44 -171.9(5) . . . . ?
C42 N3 C43 C50 2.7(6) . . . . ?
C42 N4 C50 C43 -0.3(6) . . . . ?
C42 N4 C50 C51 179.1(5) . . . . ?
C42 N4 C57 C58 63.4(8) . . . . ?
C42 N4 C57 C62 -120.7(6) . . . . ?
C42 C13 C14 C15 178.0(5) . . . . ?
C43 N3 C42 N4 -2.9(6) . . . . ?
C43 N3 C42 C13 172.4(5) . . . . ?
C43 C44 C45 C46 174.0(5) . . . . ?
C43 C44 C49 C48 -176.0(5) . . . . ?
C43 C50 C51 C52 -121.9(7) . . . . ?
C43 C50 C51 C56 57.4(9) . . . . ?
C44 C43 C50 N4 173.0(5) . . . . ?
C44 C43 C50 C51 -6.4(10) . . . . ?
C44 C45 C46 C47 2.4(9) . . . . ?
C45 C44 C49 C48 -0.2(9) . . . . ?
C45 C46 C47 C48 -0.9(10) . . . . ?
C46 C47 C48 C49 -1.1(10) . . . . ?
C47 C48 C49 C44 1.7(9) . . . . ?
C49 C44 C45 C46 -1.9(9) . . . . ?
C50 N4 C42 N3 2.1(6) . . . . ?
C50 N4 C42 C13 -173.3(5) . . . . ?
C50 N4 C57 C58 -107.9(6) . . . . ?
C50 N4 C57 C62 68.0(7) . . . . ?
C50 C43 C44 C45 -116.9(6) . . . . ?
C50 C43 C44 C49 58.9(8) . . . . ?
C50 C51 C52 C53 179.0(6) . . . . ?
C50 C51 C56 C55 -179.8(5) . . . . ?
C51 C52 C53 C54 0.4(11) . . . . ?
C52 C51 C56 C55 -0.5(9) . . . . ?
C52 C53 C54 C55 0.3(11) . . . . ?
C53 C54 C55 C56 -1.1(11) . . . . ?
C54 C55 C56 C51 1.2(10) . . . . ?
C56 C51 C52 C53 -0.3(9) . . . . ?
C57 N4 C42 N3 -170.3(5) . . . . ?
C57 N4 C42 C13 14.3(8) . . . . ?
C57 N4 C50 C43 172.7(5) . . . . ?
C57 N4 C50 C51 -7.9(8) . . . . ?
C57 C58 C59 C60 -1.5(11) . . . . ?
C58 C57 C62 C61 -0.1(9) . . . . ?
C58 C59 C60 C61 1.8(12) . . . . ?
C59 C60 C61 C62 -1.3(11) . . . . ?
C60 C61 C62 C57 0.5(10) . . . . ?
C62 C57 C58 C59 0.6(9) . . . . ?
C63 C64 C65 C66 176.8(5) . . . . ?
C63 C64 C69 C68 -176.2(6) . . . . ?
C64 C65 C66 C67 -2.1(10) . . . . ?
C65 C64 C69 C68 1.9(10) . . . . ?
C65 C66 C67 O8 -175.9(6) . . . . ?
C65 C66 C67 C68 5.1(10) . . . . ?
C66 C67 C68 C69 -4.5(10) . . . . ?
C67 C68 C69 C64 1.0(11) . . . . ?
C69 C64 C65 C66 -1.3(9) . . . . ?
C70 O8 C67 C66 168.2(6) . . . . ?
C70 O8 C67 C68 -12.8(9) . . . . ?
C71 C72 C73 C74 -176.1(6) . . . . ?
C71 C72 C77 C76 177.5(5) . . . . ?
C72 C73 C74 C75 -1.9(10) . . . . ?
C73 C72 C77 C76 0.3(8) . . . . ?
C73 C74 C75 O9 179.8(6) . . . . ?
C73 C74 C75 C76 1.3(10) . . . . ?
C74 C75 C76 C77 0.1(9) . . . . ?
C75 C76 C77 C72 -0.9(9) . . . . ?
C77 C72 C73 C74 1.1(9) . . . . ?
C78 O9 C75 C74 3.8(9) . . . . ?
C78 O9 C75 C76 -177.6(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9923(4)
2 0.0077(4)
