#------------------------------------------------------------------------------
#$Date: 2021-09-03 22:47:39 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518999.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_4518999
loop_
_publ_author_name
'Lohrey, Trevor D.'
'Cusumano, Alexander Q.'
'Goddard, William A.'
'Stoltz, Brian M.'
_publ_section_title
;
 Identifying the Imperative Role of Metal--Olefin Interactions in
 Catalytic C--O Reductive Elimination from Nickel(II)
;
_journal_issue                   16
_journal_name_full               'ACS Catalysis'
_journal_page_first              10208
_journal_page_last               10222
_journal_paper_doi               10.1021/acscatal.1c02790
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C46 H64 I2 N6 Ni2 O2, 3 (C6 H6)'
_chemical_formula_sum            'C64 H82 I2 N6 Ni2 O2'
_chemical_formula_weight         1338.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7031(9)
_cell_length_b                   17.8228(11)
_cell_length_c                   23.8035(15)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.44
_cell_volume                     6237.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48347
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0139P)²+6.7172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4727
_reflns_number_total             5444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02790_si_002.cif
_cod_data_source_block           6_2078293
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518999
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
C1 C 0.83771(14) 0.62373(11) 0.55543(9) 0.0161(5) Uani 1 1 d . . . . .
H1 H 0.8665 0.6315 0.5178 0.019 Uiso 1 1 calc R U . . .
C2 C 0.91021(15) 0.59667(12) 0.59630(10) 0.0194(5) Uani 1 1 d . . . . .
H2A H 0.8824 0.5878 0.6336 0.023 Uiso 1 1 calc R U . . .
H2B H 0.9576 0.6357 0.6005 0.023 Uiso 1 1 calc R U . . .
C3 C 0.95360(16) 0.52401(13) 0.57495(11) 0.0246(5) Uani 1 1 d . . . . .
H3A H 0.9870 0.5343 0.5397 0.030 Uiso 1 1 calc R U . . .
H3B H 0.9979 0.5055 0.6030 0.030 Uiso 1 1 calc R U . . .
C4 C 0.88197(16) 0.46376(13) 0.56434(11) 0.0263(6) Uani 1 1 d . . . . .
H4A H 0.8555 0.4478 0.6007 0.032 Uiso 1 1 calc R U . . .
H4B H 0.9114 0.4195 0.5470 0.032 Uiso 1 1 calc R U . . .
C5 C 0.80590(16) 0.49152(12) 0.52588(11) 0.0232(5) Uani 1 1 d . . . . .
H5A H 0.7582 0.4525 0.5226 0.028 Uiso 1 1 calc R U . . .
H5B H 0.8305 0.5015 0.4879 0.028 Uiso 1 1 calc R U . . .
C6 C 0.76475(14) 0.56345(12) 0.55003(10) 0.0176(5) Uani 1 1 d . . . . .
H6 H 0.7442 0.5513 0.5890 0.021 Uiso 1 1 calc R U . . .
C7 C 0.70678(16) 0.61457(13) 0.46108(9) 0.0233(5) Uani 1 1 d . . . . .
H7A H 0.7246 0.5689 0.4409 0.035 Uiso 1 1 calc R U . . .
H7B H 0.7571 0.6506 0.4604 0.035 Uiso 1 1 calc R U . . .
H7C H 0.6534 0.6368 0.4429 0.035 Uiso 1 1 calc R U . . .
C8 C 0.60699(15) 0.54185(13) 0.51928(10) 0.0225(5) Uani 1 1 d . . . . .
H8A H 0.5557 0.5646 0.4984 0.027 Uiso 1 1 calc R U . . .
H8B H 0.6257 0.4960 0.4989 0.027 Uiso 1 1 calc R U . . .
C9 C 0.57558(15) 0.52074(13) 0.57628(10) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.5664 0.5601 0.6026 0.026 Uiso 1 1 calc R U . . .
C10 C 0.55929(15) 0.45119(13) 0.59333(10) 0.0203(5) Uani 1 1 d . . . . .
H10 H 0.5755 0.4116 0.5686 0.024 Uiso 1 1 calc R U . . .
C11 C 0.51818(15) 0.43046(13) 0.64734(10) 0.0204(5) Uani 1 1 d . . . . .
C12 C 0.52499(17) 0.47542(14) 0.69506(11) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.5602 0.5201 0.6938 0.032 Uiso 1 1 calc R U . . .
C13 C 0.48081(18) 0.45556(15) 0.74422(11) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.4865 0.4864 0.7766 0.039 Uiso 1 1 calc R U . . .
C14 C 0.42866(19) 0.39140(15) 0.74648(11) 0.0331(6) Uani 1 1 d . . . . .
H14 H 0.3973 0.3786 0.7800 0.040 Uiso 1 1 calc R U . . .
C15 C 0.42221(17) 0.34587(13) 0.69982(10) 0.0267(6) Uani 1 1 d . . . . .
H15 H 0.3862 0.3016 0.7012 0.032 Uiso 1 1 calc R U . . .
C16 C 0.46786(16) 0.36438(12) 0.65124(10) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.4650 0.3315 0.6198 0.026 Uiso 1 1 calc R U . . .
C17 C 0.68538(15) 0.66670(12) 0.68052(9) 0.0182(5) Uani 1 1 d . . . . .
H17 H 0.7468 0.6613 0.6687 0.022 Uiso 1 1 calc R U . . .
C18 C 0.66657(15) 0.65689(12) 0.73645(9) 0.0184(5) Uani 1 1 d . . . . .
H18 H 0.7141 0.6449 0.7619 0.022 Uiso 1 1 calc R U . . .
C19 C 0.57672(15) 0.66454(12) 0.75615(9) 0.0171(5) Uani 1 1 d . . . . .
C20 C 0.51117(15) 0.68239(12) 0.71489(9) 0.0193(5) Uani 1 1 d . . . . .
H20 H 0.4492 0.6883 0.7252 0.023 Uiso 1 1 calc R U . . .
C21 C 0.53684(15) 0.69126(12) 0.66003(9) 0.0176(5) Uani 1 1 d . . . . .
H21 H 0.4910 0.7037 0.6335 0.021 Uiso 1 1 calc R U . . .
C22 C 0.46135(16) 0.66858(14) 0.82946(10) 0.0270(6) Uani 1 1 d . . . . .
H22A H 0.4404 0.7180 0.8169 0.041 Uiso 1 1 calc R U . . .
H22B H 0.4586 0.6660 0.8706 0.041 Uiso 1 1 calc R U . . .
H22C H 0.4222 0.6296 0.8133 0.041 Uiso 1 1 calc R U . . .
C23 C 0.62450(18) 0.64437(15) 0.85323(10) 0.0297(6) Uani 1 1 d . . . . .
H23A H 0.6537 0.5957 0.8467 0.045 Uiso 1 1 calc R U . . .
H23B H 0.5966 0.6447 0.8906 0.045 Uiso 1 1 calc R U . . .
H23C H 0.6702 0.6843 0.8510 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7052(2) 0.44261(16) 0.82191(14) 0.0445(7) Uani 1 1 d . . . . .
H24 H 0.6810 0.4704 0.7913 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7920(2) 0.45535(18) 0.83921(15) 0.0506(9) Uani 1 1 d . . . . .
H25 H 0.8281 0.4920 0.8208 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8270(2) 0.41552(18) 0.88299(16) 0.0524(9) Uani 1 1 d . . . . .
H26 H 0.8877 0.4245 0.8949 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7751(2) 0.36226(18) 0.91018(14) 0.0513(9) Uani 1 1 d . . . . .
H27 H 0.7999 0.3343 0.9405 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6861(2) 0.34999(17) 0.89265(14) 0.0461(8) Uani 1 1 d . . . . .
H28 H 0.6490 0.3141 0.9113 0.055 Uiso 1 1 calc R U . . .
C29 C 0.65251(19) 0.39037(16) 0.84814(13) 0.0406(7) Uani 1 1 d . . . . .
H29 H 0.5921 0.3818 0.8355 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2215(8) 0.6855(7) 0.7997(5) 0.037(3) Uani 0.441(16) 1 d . U P A 1
H30 H 0.2015 0.6425 0.7796 0.045 Uiso 0.441(16) 1 calc R U P A 1
C31 C 0.2231(8) 0.6857(7) 0.8584(5) 0.034(3) Uani 0.441(16) 1 d . U P A 1
H31 H 0.2058 0.6422 0.8789 0.041 Uiso 0.441(16) 1 calc R U P A 1
C32 C 0.2500 0.7500 0.8861(6) 0.033(4) Uani 0.441(16) 2 d S TU P A 1
H32 H 0.2500 0.7500 0.9261 0.040 Uiso 0.441(16) 2 calc R U P A 1
N1 N 0.68436(12) 0.59556(10) 0.52001(8) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.62284(12) 0.68351(9) 0.64115(7) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.55494(13) 0.65681(11) 0.81096(8) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.79691(9) 0.69148(8) 0.57249(6) 0.0166(3) Uani 1 1 d . . . . .
Ni1 Ni 0.66424(2) 0.70296(2) 0.56063(2) 0.01457(7) Uani 1 1 d . . . . .
I1 I 0.50722(2) 0.73386(2) 0.50569(2) 0.01993(5) Uani 1 1 d . . . . .
C35 C 0.2233(7) 0.6767(6) 0.8316(5) 0.048(3) Uani 0.559(16) 1 d . U P A 2
H35 H 0.2047 0.6257 0.8319 0.057 Uiso 0.559(16) 1 calc R U P A 2
C36 C 0.2366(5) 0.7133(4) 0.8809(4) 0.050(3) Uani 0.559(16) 1 d . U P A 2
H36 H 0.2272 0.6878 0.9155 0.060 Uiso 0.559(16) 1 calc R U P A 2
C34 C 0.2363(5) 0.7127(4) 0.7816(4) 0.047(3) Uani 0.559(16) 1 d . U P A 2
H34 H 0.2268 0.6869 0.7472 0.056 Uiso 0.559(16) 1 calc R U P A 2
C33 C 0.2500 0.7500 0.7711(6) 0.034(4) Uani 0.441(16) 2 d S TU P A 1
H33 H 0.2500 0.7500 0.7311 0.041 Uiso 0.441(16) 2 calc R U P A 1
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'
I I -0.4742 1.8119 '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 C1 C2 112.70(17) . . ?
O1 C1 C6 109.20(17) . . ?
C2 C1 C6 108.88(17) . . ?
O1 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C6 C1 H1 108.7 . . ?
C1 C2 C3 110.36(18) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 111.28(19) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 112.13(19) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 109.62(19) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C1 109.09(17) . . ?
N1 C6 C5 116.99(18) . . ?
C1 C6 C5 110.13(18) . . ?
N1 C6 H6 106.7 . . ?
C1 C6 H6 106.7 . . ?
C5 C6 H6 106.7 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 113.03(18) . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 125.0(2) . . ?
C10 C9 H9 117.5 . . ?
C8 C9 H9 117.5 . . ?
C9 C10 C11 125.3(2) . . ?
C9 C10 H10 117.4 . . ?
C11 C10 H10 117.4 . . ?
C12 C11 C16 118.0(2) . . ?
C12 C11 C10 122.6(2) . . ?
C16 C11 C10 119.3(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N2 C17 C18 124.5(2) . . ?
N2 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N3 C19 C18 122.3(2) . . ?
N3 C19 C20 122.2(2) . . ?
C18 C19 C20 115.5(2) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C21 C20 124.4(2) . . ?
N2 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C29 C24 H24 119.7 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C24 C29 C28 120.5(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C33 118.6(13) . . ?
C31 C30 H30 120.7 . . ?
C33 C30 H30 120.7 . . ?
C32 C31 C30 119.1(11) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C31 122.8(14) . 2_565 ?
C31 C32 H32 118.6 . . ?
C31 C32 H32 118.6 2_565 . ?
C7 N1 C8 107.86(17) . . ?
C7 N1 C6 111.38(17) . . ?
C8 N1 C6 111.35(16) . . ?
C7 N1 Ni1 104.55(13) . . ?
C8 N1 Ni1 118.03(14) . . ?
C6 N1 Ni1 103.48(12) . . ?
C17 N2 C21 115.53(19) . . ?
C17 N2 Ni1 119.19(14) . . ?
C21 N2 Ni1 125.10(15) . . ?
C19 N3 C23 121.2(2) . . ?
C19 N3 C22 120.01(19) . . ?
C23 N3 C22 118.48(19) . . ?
C1 O1 Ni1 117.83(12) . . ?
C1 O1 Ni1 130.44(13) . 2_665 ?
Ni1 O1 Ni1 99.50(6) . 2_665 ?
O1 Ni1 O1 78.14(6) . 2_665 ?
O1 Ni1 N2 98.18(7) . . ?
O1 Ni1 N2 96.50(6) 2_665 . ?
O1 Ni1 N1 80.66(6) . . ?
O1 Ni1 N1 149.50(7) 2_665 . ?
N2 Ni1 N1 108.06(7) . . ?
O1 Ni1 I1 158.18(4) . . ?
O1 Ni1 I1 96.96(4) 2_665 . ?
N2 Ni1 I1 103.52(5) . . ?
N1 Ni1 I1 94.62(5) . . ?
C36 C35 C34 120.6(9) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C36 120.1(6) . 2_565 ?
C35 C36 H36 119.9 . . ?
C36 C36 H36 119.9 2_565 . ?
C35 C34 C34 119.3(5) . 2_565 ?
C35 C34 H34 120.3 . . ?
C34 C34 H34 120.3 2_565 . ?
C30 C33 C30 121.8(17) 2_565 . ?
C30 C33 H33 119.1 2_565 . ?
C30 C33 H33 119.1 . . ?
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
C1 O1 1.408(2) . ?
C1 C2 1.522(3) . ?
C1 C6 1.524(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.530(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.495(3) . ?
C6 H6 1.0000 . ?
C7 N1 1.480(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.482(3) . ?
C8 N1 1.487(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.326(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.468(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 C16 1.394(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N2 1.347(3) . ?
C17 C18 1.371(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(3) . ?
C18 H18 0.9500 . ?
C19 N3 1.350(3) . ?
C19 C20 1.412(3) . ?
C20 C21 1.369(3) . ?
C20 H20 0.9500 . ?
C21 N2 1.349(3) . ?
C21 H21 0.9500 . ?
C22 N3 1.460(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N3 1.452(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.360(4) . ?
C24 C29 1.362(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.398(15) . ?
C30 C33 1.401(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(12) . ?
C31 H31 0.9500 . ?
C32 C31 1.381(12) 2_565 ?
C32 H32 0.9500 . ?
N1 Ni1 2.1649(18) . ?
N2 Ni1 2.0405(18) . ?
O1 Ni1 1.9815(14) . ?
O1 Ni1 1.9863(14) 2_665 ?
Ni1 O1 1.9863(14) 2_665 ?
Ni1 I1 2.7099(3) . ?
C35 C36 1.355(12) . ?
C35 C34 1.366(12) . ?
C35 H35 0.9500 . ?
C36 C36 1.367(15) 2_565 ?
C36 H36 0.9500 . ?
C34 C34 1.390(15) 2_565 ?
C34 H34 0.9500 . ?
C33 C30 1.400(12) 2_565 ?
C33 H33 0.9500 . ?
