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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/7/71/45/7714508.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_7714508
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 H64 F6 N6 Ni2 O7'
_chemical_formula_sum            'C78 H64 F6 N6 Ni2 O7'
_chemical_formula_weight         1428.77
_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     direct
_audit_creation_date             2023-08-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.998(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1166(8)
_cell_length_b                   15.1812(11)
_cell_length_c                   40.797(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.73
_cell_volume                     7463.3(9)
_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      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0822
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            98488
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.730
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         13084
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+27.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10880
_reflns_number_total             13084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03084a2.cif
_cod_data_source_block           hpmi_cf3ba
_cod_depositor_comments
'Adding full bibliography for 7714500--7714509.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714508
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.794
_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) groups
2. Rigid bond restraints
 Ni2, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C78) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F3) = Uanis(F3A)
Uanis(F2) = Uanis(F2A)
Uanis(F1) = Uanis(F1A)
Uanis(F4) = Uanis(F4A)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F4A)=1-FVAR(2)
 Sof(F4)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), 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), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C65(H65), C66(H66), C68(H68), C69(H69),
 C73(H73), C74(H74), C76(H76), C77(H77)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_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 0.33970(4) 0.68184(3) 0.58598(2) 0.02038(12) Uani 1 1 d . . . . .
Ni2 Ni 0.49783(4) 0.55931(3) 0.63030(2) 0.01622(12) Uani 1 1 d . U . . .
F1 F -0.2952(19) 0.9363(19) 0.6527(12) 0.092(3) Uani 0.221(9) 1 d . . P A 1
F1A F -0.1639(4) 1.0478(5) 0.6572(3) 0.092(3) Uani 0.779(9) 1 d . . P A 2
F2 F -0.208(5) 1.041(3) 0.6346(10) 0.155(4) Uani 0.221(9) 1 d . . P A 1
F2A F -0.2277(14) 0.9410(9) 0.6804(3) 0.155(4) Uani 0.779(9) 1 d . . P A 2
F3 F -0.175(2) 0.988(3) 0.6790(10) 0.097(3) Uani 0.221(9) 1 d . . P A 1
F3A F -0.2973(5) 0.9796(7) 0.6333(3) 0.097(3) Uani 0.779(9) 1 d . . P A 2
F4 F 0.0922(6) 0.0839(5) 0.5810(2) 0.0651(14) Uani 0.498(8) 1 d . U P B 1
F4A F 0.1094(6) 0.0887(5) 0.5619(2) 0.0651(14) Uani 0.502(8) 1 d . . P B 2
F5 F 0.2480(5) 0.0322(3) 0.55876(17) 0.140(2) Uani 1 1 d . U . . .
F6 F 0.2209(5) 0.0312(3) 0.60800(17) 0.148(2) Uani 1 1 d . U . . .
O1 O 0.3931(2) 0.66147(17) 0.63487(6) 0.0191(6) Uani 1 1 d . . . . .
O2 O 0.4700(2) 0.59722(17) 0.58331(6) 0.0200(6) Uani 1 1 d . . . . .
O3 O 0.1972(2) 0.75259(19) 0.59478(7) 0.0278(7) Uani 1 1 d . . . . .
O4 O 0.0582(2) 0.6550(2) 0.58547(8) 0.0376(8) Uani 1 1 d . . . . .
O5 O 0.2420(3) 0.5701(2) 0.57930(8) 0.0281(7) Uani 1 1 d . . . . .
H5A H 0.264(4) 0.529(3) 0.5947(12) 0.042 Uiso 1 1 d R . . . .
H5B H 0.182(5) 0.581(4) 0.5827(14) 0.06(2) Uiso 1 1 d . . . . .
O6 O 0.3664(2) 0.47018(18) 0.62331(7) 0.0249(6) Uani 1 1 d . . . . .
O7 O 0.5252(2) 0.42126(18) 0.60855(7) 0.0259(6) Uani 1 1 d . U . . .
N1 N 0.4989(2) 0.53716(19) 0.67992(7) 0.0159(7) Uani 1 1 d . . . . .
N2 N 0.4286(2) 0.5597(2) 0.72709(7) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.6681(2) 0.5975(2) 0.62906(7) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.8020(2) 0.5209(2) 0.60926(7) 0.0182(7) Uani 1 1 d . . . . .
N5 N 0.4273(3) 0.8014(2) 0.58976(8) 0.0231(7) Uani 1 1 d . . . . .
N6 N 0.3296(3) 0.7040(2) 0.53461(8) 0.0268(8) Uani 1 1 d . . . . .
C0AA C 0.4559(3) 0.5985(3) 0.69872(9) 0.0173(8) Uani 1 1 d . . . . .
C1 C 0.4198(3) 0.7209(3) 0.65826(9) 0.0181(8) Uani 1 1 d . . . . .
C2 C 0.4471(3) 0.6927(3) 0.69145(9) 0.0185(8) Uani 1 1 d . . . . .
C3 C 0.4723(3) 0.7538(3) 0.71637(10) 0.0225(9) Uani 1 1 d . . . . .
H3 H 0.487609 0.733608 0.738421 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4759(3) 0.8445(3) 0.70999(10) 0.0263(9) Uani 1 1 d . . . . .
C5 C 0.4539(3) 0.8706(3) 0.67736(11) 0.0267(9) Uani 1 1 d . . . . .
H5 H 0.458747 0.931483 0.672362 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4250(3) 0.8123(3) 0.65162(10) 0.0210(8) Uani 1 1 d . . . . .
C7 C 0.3942(3) 0.8526(3) 0.61792(10) 0.0245(9) Uani 1 1 d . . . . .
H7A H 0.312777 0.860848 0.614815 0.029 Uiso 1 1 calc R . . . .
H7B H 0.428727 0.911627 0.617545 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3867(4) 0.8471(3) 0.55843(11) 0.0326(10) Uani 1 1 d . . . . .
H8A H 0.432547 0.900127 0.555698 0.039 Uiso 1 1 calc R . . . .
H8B H 0.309005 0.866321 0.559278 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3933(4) 0.7858(3) 0.52949(10) 0.0330(10) Uani 1 1 d . . . . .
H9A H 0.362251 0.815258 0.508908 0.040 Uiso 1 1 calc R . . . .
H9B H 0.471807 0.770935 0.527375 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3757(3) 0.6267(3) 0.51788(10) 0.0312(10) Uani 1 1 d . . . . .
H10A H 0.362490 0.635461 0.493740 0.037 Uiso 1 1 calc R . . . .
H10B H 0.334488 0.573258 0.523355 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4982(3) 0.6109(3) 0.52705(9) 0.0237(9) Uani 1 1 d . . . . .
C12 C 0.5390(3) 0.5937(3) 0.56030(9) 0.0209(8) Uani 1 1 d . . . . .
C13 C 0.6531(3) 0.5759(2) 0.56776(9) 0.0184(8) Uani 1 1 d . . . . .
C14 C 0.7235(3) 0.5795(3) 0.54243(9) 0.0236(9) Uani 1 1 d . . . . .
H14 H 0.800642 0.569436 0.547741 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6841(4) 0.5974(3) 0.51017(10) 0.0288(10) Uani 1 1 d . . . . .
C16 C 0.5711(4) 0.6120(3) 0.50306(10) 0.0289(10) Uani 1 1 d . . . . .
H16 H 0.542600 0.623279 0.480871 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4994(3) 0.4582(2) 0.69696(9) 0.0179(8) Uani 1 1 d . . . . .
C18 C 0.5378(3) 0.3739(3) 0.68435(9) 0.0193(8) Uani 1 1 d . . . . .
C19 C 0.6418(3) 0.3658(3) 0.67269(10) 0.0241(9) Uani 1 1 d . . . . .
H19 H 0.688847 0.415853 0.672624 0.029 Uiso 1 1 calc R . . . .
C20 C 0.6772(4) 0.2858(3) 0.66122(10) 0.0297(10) Uani 1 1 d . . . . .
H20 H 0.747967 0.281356 0.653303 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6093(4) 0.2121(3) 0.66128(10) 0.0315(10) Uani 1 1 d . . . . .
H21 H 0.633331 0.157168 0.653438 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5060(4) 0.2196(3) 0.67290(11) 0.0313(10) Uani 1 1 d . . . . .
H22 H 0.459285 0.169409 0.673236 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4712(3) 0.2998(3) 0.68397(10) 0.0258(9) Uani 1 1 d . . . . .
H23 H 0.399863 0.304194 0.691500 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4562(3) 0.4707(3) 0.72610(9) 0.0187(8) Uani 1 1 d . . . . .
C25 C 0.4353(3) 0.4076(3) 0.75243(9) 0.0209(8) Uani 1 1 d . . . . .
C26 C 0.5183(3) 0.3499(3) 0.76445(10) 0.0290(10) Uani 1 1 d . . . . .
H26 H 0.588869 0.352855 0.756301 0.035 Uiso 1 1 calc R . . . .
C27 C 0.4999(4) 0.2876(3) 0.78831(11) 0.0330(10) Uani 1 1 d . . . . .
H27 H 0.557011 0.247481 0.795984 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3987(4) 0.2842(3) 0.80077(10) 0.0318(10) Uani 1 1 d . . . . .
H28 H 0.386272 0.242501 0.817336 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3156(3) 0.3415(3) 0.78916(10) 0.0281(10) Uani 1 1 d . . . . .
H29 H 0.245829 0.339127 0.797815 0.034 Uiso 1 1 calc R . . . .
C30 C 0.3327(3) 0.4024(3) 0.76503(10) 0.0258(9) Uani 1 1 d . . . . .
H30 H 0.274264 0.440893 0.756964 0.031 Uiso 1 1 calc R . . . .
C31 C 0.3806(3) 0.6006(3) 0.75390(9) 0.0207(8) Uani 1 1 d . . . . .
C32 C 0.2741(3) 0.6338(3) 0.74882(10) 0.0250(9) Uani 1 1 d . . . . .
H32 H 0.234057 0.631972 0.727529 0.030 Uiso 1 1 calc R . . . .
C33 C 0.2262(4) 0.6698(3) 0.77527(11) 0.0355(11) Uani 1 1 d . . . . .
H33 H 0.153137 0.693221 0.772070 0.043 Uiso 1 1 calc R . . . .
C34 C 0.2849(4) 0.6716(3) 0.80636(10) 0.0355(11) Uani 1 1 d . . . . .
H34 H 0.251479 0.695076 0.824524 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3919(4) 0.6392(3) 0.81084(10) 0.0335(11) Uani 1 1 d . . . . .
H35 H 0.432396 0.641216 0.832060 0.040 Uiso 1 1 calc R . . . .
C36 C 0.4401(3) 0.6038(3) 0.78469(10) 0.0258(9) Uani 1 1 d . . . . .
H36 H 0.513838 0.581809 0.787800 0.031 Uiso 1 1 calc R . . . .
C37 C 0.5054(4) 0.9097(3) 0.73719(12) 0.0436(12) Uani 1 1 d . . . . .
H37A H 0.515063 0.968101 0.727687 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.574650 0.891578 0.749984 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.445747 0.911872 0.751646 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.5493(3) 0.7935(3) 0.59298(10) 0.0254(9) Uani 1 1 d . . . . .
H38A H 0.573714 0.756715 0.612116 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.582630 0.852150 0.595942 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.572630 0.766373 0.573022 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.2117(4) 0.7153(4) 0.52093(12) 0.0443(13) Uani 1 1 d . . . . .
H39A H 0.169716 0.662160 0.525281 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.207884 0.725146 0.497100 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.179860 0.766097 0.531416 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.7629(4) 0.6029(3) 0.48379(11) 0.0418(12) Uani 1 1 d . . . . .
H40A H 0.734206 0.567185 0.464777 0.063 Uiso 1 1 calc GR . . . .
H40B H 0.836040 0.580720 0.492608 0.063 Uiso 1 1 calc GR . . . .
H40C H 0.769639 0.664347 0.476921 0.063 Uiso 1 1 calc GR . . . .
C41 C 0.7027(3) 0.5631(3) 0.60185(9) 0.0180(8) Uani 1 1 d . . . . .
C42 C 0.7519(3) 0.5805(3) 0.65460(9) 0.0187(8) Uani 1 1 d . . . . .
C43 C 0.7505(3) 0.6173(3) 0.68797(9) 0.0235(9) Uani 1 1 d . . . . .
C44 C 0.7175(3) 0.7033(3) 0.69241(10) 0.0272(9) Uani 1 1 d . . . . .
H44 H 0.689018 0.737309 0.673870 0.033 Uiso 1 1 calc R . . . .
C45 C 0.7254(3) 0.7406(3) 0.72362(11) 0.0352(11) Uani 1 1 d . . . . .
H45 H 0.704597 0.800302 0.726313 0.042 Uiso 1 1 calc R . . . .
C46 C 0.7632(4) 0.6910(4) 0.75057(12) 0.0474(14) Uani 1 1 d . . . . .
H46 H 0.766882 0.716183 0.771977 0.057 Uiso 1 1 calc R . . . .
C47 C 0.7954(5) 0.6061(4) 0.74689(12) 0.0551(16) Uani 1 1 d . . . . .
H47 H 0.821648 0.572271 0.765685 0.066 Uiso 1 1 calc R . . . .
C48 C 0.7902(4) 0.5689(3) 0.71572(11) 0.0406(12) Uani 1 1 d . . . . .
H48 H 0.813829 0.509864 0.713278 0.049 Uiso 1 1 calc R . . . .
C49 C 0.8348(3) 0.5326(3) 0.64288(9) 0.0194(8) Uani 1 1 d . . . . .
C50 C 0.9469(3) 0.5045(3) 0.65717(9) 0.0232(9) Uani 1 1 d . . . . .
C51 C 0.9683(4) 0.4197(3) 0.66886(12) 0.0374(11) Uani 1 1 d . . . . .
H51 H 0.909298 0.378851 0.669613 0.045 Uiso 1 1 calc R . . . .
C52 C 1.0766(4) 0.3950(4) 0.67948(13) 0.0509(14) Uani 1 1 d . . . . .
H52 H 1.090905 0.337467 0.688035 0.061 Uiso 1 1 calc R . . . .
C53 C 1.1629(4) 0.4524(4) 0.67778(12) 0.0469(14) Uani 1 1 d . . . . .
H53 H 1.236747 0.433988 0.684586 0.056 Uiso 1 1 calc R . . . .
C54 C 1.1430(4) 0.5362(4) 0.66628(12) 0.0405(12) Uani 1 1 d . . . . .
H54 H 1.202657 0.576347 0.665161 0.049 Uiso 1 1 calc R . . . .
C55 C 1.0352(3) 0.5618(3) 0.65631(11) 0.0323(10) Uani 1 1 d . . . . .
H55 H 1.021412 0.620333 0.648684 0.039 Uiso 1 1 calc R . . . .
C56 C 0.8457(3) 0.4499(3) 0.59100(9) 0.0205(8) Uani 1 1 d . . . . .
C57 C 0.7846(3) 0.3733(3) 0.58674(10) 0.0269(9) Uani 1 1 d . . . . .
H57 H 0.712136 0.370522 0.593637 0.032 Uiso 1 1 calc R . . . .
C58 C 0.8286(4) 0.3006(3) 0.57248(12) 0.0371(11) Uani 1 1 d . . . . .
H58 H 0.786564 0.247825 0.569567 0.045 Uiso 1 1 calc R . . . .
C59 C 0.9343(4) 0.3047(3) 0.56240(11) 0.0395(12) Uani 1 1 d . . . . .
H59 H 0.965639 0.254625 0.552900 0.047 Uiso 1 1 calc R . . . .
C60 C 0.9939(4) 0.3828(3) 0.56635(11) 0.0356(11) Uani 1 1 d . . . . .
H60 H 1.065686 0.386037 0.559049 0.043 Uiso 1 1 calc R . . . .
C61 C 0.9508(3) 0.4556(3) 0.58065(10) 0.0282(10) Uani 1 1 d . . . . .
H61 H 0.992388 0.508625 0.583363 0.034 Uiso 1 1 calc R . . . .
C63 C 0.0971(3) 0.7277(3) 0.59521(10) 0.0272(9) Uani 1 1 d . . . . .
C64 C 0.0191(3) 0.7919(3) 0.60899(10) 0.0259(9) Uani 1 1 d . . . . .
C65 C 0.0556(4) 0.8732(3) 0.62058(13) 0.0403(12) Uani 1 1 d . . . . .
H65 H 0.130433 0.890228 0.619109 0.048 Uiso 1 1 calc R . . . .
C66 C -0.0158(4) 0.9305(3) 0.63436(14) 0.0461(13) Uani 1 1 d . . . . .
H66 H 0.010517 0.986007 0.642588 0.055 Uiso 1 1 calc R . . . .
C67 C -0.1246(4) 0.9072(3) 0.63616(12) 0.0360(11) Uani 1 1 d . . . . .
C68 C -0.1620(3) 0.8263(3) 0.62455(12) 0.0368(11) Uani 1 1 d . . . . .
H68 H -0.237039 0.809786 0.625893 0.044 Uiso 1 1 calc R . . . .
C69 C -0.0909(3) 0.7688(3) 0.61094(11) 0.0328(10) Uani 1 1 d . . . . .
H69 H -0.117423 0.713210 0.602872 0.039 Uiso 1 1 calc R . . . .
C70 C -0.2025(4) 0.9677(4) 0.65098(15) 0.0497(14) Uani 1 1 d . . . . .
C71 C 0.4240(3) 0.4107(3) 0.61112(9) 0.0204(8) Uani 1 1 d . . . . .
C72 C 0.3670(3) 0.3260(3) 0.60132(9) 0.0234(9) Uani 1 1 d . . . . .
C73 C 0.2578(3) 0.3134(3) 0.60828(10) 0.0286(9) Uani 1 1 d . . . . .
H73 H 0.219537 0.359444 0.618095 0.034 Uiso 1 1 calc R . . . .
C74 C 0.2054(4) 0.2342(3) 0.60094(12) 0.0387(11) Uani 1 1 d . . . . .
H74 H 0.131238 0.225207 0.605788 0.046 Uiso 1 1 calc R . . . .
C75 C 0.2616(5) 0.1684(3) 0.58651(14) 0.0510(14) Uani 1 1 d . . . . .
C76 C 0.3699(5) 0.1794(3) 0.57875(14) 0.0542(15) Uani 1 1 d . U . . .
H76 H 0.407211 0.133498 0.568529 0.065 Uiso 1 1 calc R . . . .
C77 C 0.4219(4) 0.2598(3) 0.58645(12) 0.0380(11) Uani 1 1 d . . . . .
H77 H 0.495732 0.269182 0.581392 0.046 Uiso 1 1 calc R . . . .
C78 C 0.2057(6) 0.0814(4) 0.5808(2) 0.082(2) Uani 1 1 d . 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Ni2 39.96(7) . . ?
O1 Ni1 O3 95.29(11) . . ?
O1 Ni1 O5 97.01(12) . . ?
O1 Ni1 N5 87.32(12) . . ?
O1 Ni1 N6 165.06(12) . . ?
O2 Ni1 Ni2 39.11(7) . . ?
O2 Ni1 O1 77.93(10) . . ?
O2 Ni1 O3 169.85(11) . . ?
O2 Ni1 O5 84.97(12) . . ?
O2 Ni1 N5 99.18(12) . . ?
O2 Ni1 N6 90.70(12) . . ?
O3 Ni1 Ni2 132.47(8) . . ?
O3 Ni1 N5 87.92(12) . . ?
O3 Ni1 N6 97.18(12) . . ?
O5 Ni1 Ni2 84.01(10) . . ?
O5 Ni1 O3 88.41(12) . . ?
O5 Ni1 N5 174.57(13) . . ?
O5 Ni1 N6 91.55(13) . . ?
N5 Ni1 Ni2 101.42(9) . . ?
N5 Ni1 N6 84.93(13) . . ?
N6 Ni1 Ni2 129.79(10) . . ?
O1 Ni2 Ni1 40.68(7) . . ?
O1 Ni2 O6 91.85(11) . . ?
O1 Ni2 O7 147.74(10) . . ?
O1 Ni2 N1 88.50(11) . . ?
O1 Ni2 N3 114.08(11) . . ?
O2 Ni2 Ni1 40.30(7) . . ?
O2 Ni2 O1 79.80(10) . . ?
O2 Ni2 O6 90.32(11) . . ?
O2 Ni2 O7 84.81(10) . . ?
O2 Ni2 N1 168.00(11) . . ?
O2 Ni2 N3 88.06(11) . . ?
O6 Ni2 Ni1 83.87(8) . . ?
O6 Ni2 O7 59.89(10) . . ?
O6 Ni2 N3 153.24(11) . . ?
O7 Ni2 Ni1 115.03(7) . . ?
N1 Ni2 Ni1 127.71(8) . . ?
N1 Ni2 O6 87.38(11) . . ?
N1 Ni2 O7 104.11(11) . . ?
N1 Ni2 N3 99.24(11) . . ?
N3 Ni2 Ni1 111.07(9) . . ?
N3 Ni2 O7 93.38(11) . . ?
Ni2 O1 Ni1 99.35(11) . . ?
C1 O1 Ni1 128.6(2) . . ?
C1 O1 Ni2 118.6(2) . . ?
Ni2 O2 Ni1 100.59(11) . . ?
C12 O2 Ni1 127.7(2) . . ?
C12 O2 Ni2 127.9(2) . . ?
C63 O3 Ni1 130.9(3) . . ?
C71 O6 Ni2 94.1(2) . . ?
C71 O7 Ni2 84.4(2) . . ?
C0AA N1 Ni2 119.1(2) . . ?
C0AA N1 C17 107.1(3) . . ?
C17 N1 Ni2 129.5(2) . . ?
C0AA N2 C24 108.2(3) . . ?
C0AA N2 C31 127.7(3) . . ?
C24 N2 C31 124.1(3) . . ?
C41 N3 Ni2 107.5(2) . . ?
C41 N3 C42 106.3(3) . . ?
C42 N3 Ni2 123.8(2) . . ?
C41 N4 C49 108.1(3) . . ?
C41 N4 C56 126.7(3) . . ?
C49 N4 C56 121.3(3) . . ?
C7 N5 Ni1 109.6(2) . . ?
C7 N5 C8 109.2(3) . . ?
C8 N5 Ni1 102.7(3) . . ?
C38 N5 Ni1 115.5(2) . . ?
C38 N5 C7 108.9(3) . . ?
C38 N5 C8 110.6(3) . . ?
C9 N6 Ni1 107.1(2) . . ?
C9 N6 C10 111.6(3) . . ?
C10 N6 Ni1 110.0(2) . . ?
C39 N6 Ni1 110.1(3) . . ?
C39 N6 C9 110.1(4) . . ?
C39 N6 C10 108.0(3) . . ?
N1 C0AA N2 109.1(3) . . ?
N1 C0AA C2 125.9(3) . . ?
N2 C0AA C2 124.9(3) . . ?
O1 C1 C2 119.6(3) . . ?
O1 C1 C6 122.7(3) . . ?
C6 C1 C2 117.7(3) . . ?
C1 C2 C0AA 119.4(3) . . ?
C3 C2 C0AA 120.0(3) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 122.0(4) . . ?
C3 C4 C37 121.3(4) . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C37 121.8(4) . . ?
C4 C5 C6 123.4(4) . . ?
C1 C6 C7 123.8(4) . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C7 116.6(4) . . ?
N5 C7 C6 115.6(3) . . ?
N5 C8 C9 110.0(3) . . ?
N6 C9 C8 109.5(3) . . ?
N6 C10 C11 114.5(3) . . ?
C12 C11 C10 120.0(3) . . ?
C16 C11 C10 120.4(4) . . ?
C16 C11 C12 119.6(4) . . ?
O2 C12 C11 119.3(3) . . ?
O2 C12 C13 122.2(3) . . ?
C13 C12 C11 118.5(3) . . ?
C12 C13 C41 121.6(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 C41 118.7(3) . . ?
C15 C14 C13 122.2(4) . . ?
C14 C15 C16 117.8(4) . . ?
C14 C15 C40 120.5(4) . . ?
C16 C15 C40 121.7(4) . . ?
C11 C16 C15 122.6(4) . . ?
N1 C17 C18 124.2(3) . . ?
C24 C17 N1 109.7(3) . . ?
C24 C17 C18 126.2(3) . . ?
C19 C18 C17 121.6(3) . . ?
C23 C18 C17 120.4(3) . . ?
C23 C18 C19 118.0(4) . . ?
C20 C19 C18 120.9(4) . . ?
C19 C20 C21 120.1(4) . . ?
C20 C21 C22 119.3(4) . . ?
C23 C22 C21 120.0(4) . . ?
C22 C23 C18 121.6(4) . . ?
N2 C24 C25 123.1(3) . . ?
C17 C24 N2 106.0(3) . . ?
C17 C24 C25 130.9(4) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 C30 118.4(4) . . ?
C30 C25 C24 122.1(3) . . ?
C25 C26 C27 120.9(4) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 C29 119.9(4) . . ?
C28 C29 C30 120.6(4) . . ?
C29 C30 C25 120.4(4) . . ?
C32 C31 N2 119.4(3) . . ?
C32 C31 C36 120.9(4) . . ?
C36 C31 N2 119.6(3) . . ?
C31 C32 C33 119.1(4) . . ?
C34 C33 C32 120.1(4) . . ?
C35 C34 C33 119.9(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C31 119.6(4) . . ?
N3 C41 N4 110.2(3) . . ?
N3 C41 C13 127.1(3) . . ?
N4 C41 C13 122.3(3) . . ?
N3 C42 C43 122.7(3) . . ?
C49 C42 N3 109.9(3) . . ?
C49 C42 C43 127.2(3) . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 C48 118.1(4) . . ?
C48 C43 C42 121.0(4) . . ?
C43 C44 C45 120.8(4) . . ?
C46 C45 C44 119.8(5) . . ?
C47 C46 C45 120.5(4) . . ?
C46 C47 C48 120.1(5) . . ?
C47 C48 C43 120.6(5) . . ?
N4 C49 C50 120.3(3) . . ?
C42 C49 N4 105.5(3) . . ?
C42 C49 C50 133.8(3) . . ?
C51 C50 C49 122.2(4) . . ?
C55 C50 C49 119.2(4) . . ?
C55 C50 C51 118.4(4) . . ?
C50 C51 C52 119.6(5) . . ?
C53 C52 C51 121.0(5) . . ?
C52 C53 C54 120.0(4) . . ?
C53 C54 C55 119.3(5) . . ?
C50 C55 C54 121.7(5) . . ?
C57 C56 N4 118.3(3) . . ?
C57 C56 C61 120.8(4) . . ?
C61 C56 N4 120.7(4) . . ?
C56 C57 C58 120.0(4) . . ?
C57 C58 C59 119.9(4) . . ?
C58 C59 C60 119.3(4) . . ?
C61 C60 C59 121.3(4) . . ?
C60 C61 C56 118.7(4) . . ?
O3 C63 C64 116.7(4) . . ?
O4 C63 O3 125.9(4) . . ?
O4 C63 C64 117.4(4) . . ?
C65 C64 C63 121.1(4) . . ?
C65 C64 C69 118.8(4) . . ?
C69 C64 C63 120.1(4) . . ?
C64 C65 C66 120.6(4) . . ?
C67 C66 C65 120.2(5) . . ?
C66 C67 C68 119.6(4) . . ?
C66 C67 C70 121.0(5) . . ?
C68 C67 C70 119.3(4) . . ?
C67 C68 C69 120.3(4) . . ?
C68 C69 C64 120.4(4) . . ?
F1 C70 F2 111(2) . . ?
F1 C70 C67 113.9(10) . . ?
F1A C70 F2A 102.6(8) . . ?
F1A C70 C67 114.8(5) . . ?
F2 C70 C67 108.5(11) . . ?
F2A C70 C67 113.1(5) . . ?
F3 C70 F1 102.3(19) . . ?
F3 C70 F2 105(2) . . ?
F3 C70 C67 115.0(11) . . ?
F3A C70 F1A 104.7(6) . . ?
F3A C70 F2A 105.7(7) . . ?
F3A C70 C67 114.8(5) . . ?
O6 C71 C72 117.2(3) . . ?
O7 C71 O6 121.6(4) . . ?
O7 C71 C72 121.1(4) . . ?
C73 C72 C71 119.0(4) . . ?
C77 C72 C71 120.9(4) . . ?
C77 C72 C73 120.0(4) . . ?
C74 C73 C72 120.1(4) . . ?
C75 C74 C73 119.3(5) . . ?
C74 C75 C76 122.1(5) . . ?
C74 C75 C78 118.3(6) . . ?
C76 C75 C78 119.6(6) . . ?
C75 C76 C77 117.9(4) . . ?
C72 C77 C76 120.6(5) . . ?
F4 C78 C75 114.4(6) . . ?
F4A C78 F6 124.1(8) . . ?
F4A C78 C75 111.9(6) . . ?
F5 C78 F4 118.8(7) . . ?
F5 C78 F4A 91.8(7) . . ?
F5 C78 F6 102.2(6) . . ?
F5 C78 C75 114.1(7) . . ?
F6 C78 F4 93.5(7) . . ?
F6 C78 C75 110.6(6) . . ?
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 3.1108(7) . ?
Ni1 O1 2.055(3) . ?
Ni1 O2 2.047(3) . ?
Ni1 O3 2.096(3) . ?
Ni1 O5 2.070(3) . ?
Ni1 N5 2.100(3) . ?
Ni1 N6 2.113(3) . ?
Ni2 O1 2.025(3) . ?
Ni2 O2 1.996(3) . ?
Ni2 O6 2.087(3) . ?
Ni2 O7 2.313(3) . ?
Ni2 N1 2.051(3) . ?
Ni2 N3 2.148(3) . ?
F1 C70 1.23(2) . ?
F1A C70 1.318(8) . ?
F2 C70 1.30(3) . ?
F2A C70 1.332(8) . ?
F3 C70 1.20(3) . ?
F3A C70 1.304(7) . ?
F4 C78 1.377(11) . ?
F4A C78 1.334(10) . ?
F5 C78 1.313(9) . ?
F6 C78 1.345(9) . ?
O1 C1 1.328(5) . ?
O2 C12 1.322(4) . ?
O3 C63 1.273(5) . ?
O4 C63 1.249(5) . ?
O6 C71 1.274(5) . ?
O7 C71 1.252(5) . ?
N1 C0AA 1.345(5) . ?
N1 C17 1.385(5) . ?
N2 C0AA 1.370(5) . ?
N2 C24 1.394(5) . ?
N2 C31 1.433(5) . ?
N3 C41 1.334(5) . ?
N3 C42 1.401(5) . ?
N4 C41 1.368(5) . ?
N4 C49 1.399(5) . ?
N4 C56 1.442(5) . ?
N5 C7 1.477(5) . ?
N5 C8 1.492(5) . ?
N5 C38 1.475(5) . ?
N6 C9 1.489(5) . ?
N6 C10 1.495(6) . ?
N6 C39 1.488(5) . ?
C0AA C2 1.462(5) . ?
C1 C2 1.426(5) . ?
C1 C6 1.417(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.403(6) . ?
C4 C5 1.388(6) . ?
C4 C37 1.502(6) . ?
C5 C6 1.390(6) . ?
C6 C7 1.515(5) . ?
C8 C9 1.512(6) . ?
C10 C11 1.512(6) . ?
C11 C12 1.419(5) . ?
C11 C16 1.385(6) . ?
C12 C13 1.410(5) . ?
C13 C14 1.408(5) . ?
C13 C41 1.469(5) . ?
C14 C15 1.379(6) . ?
C15 C16 1.387(6) . ?
C15 C40 1.514(6) . ?
C17 C18 1.473(5) . ?
C17 C24 1.361(5) . ?
C18 C19 1.398(5) . ?
C18 C23 1.384(6) . ?
C19 C20 1.386(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.380(6) . ?
C24 C25 1.480(5) . ?
C25 C26 1.385(5) . ?
C25 C30 1.396(5) . ?
C26 C27 1.392(6) . ?
C27 C28 1.376(6) . ?
C28 C29 1.377(6) . ?
C29 C30 1.381(6) . ?
C31 C32 1.380(5) . ?
C31 C36 1.382(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.388(6) . ?
C34 C35 1.381(6) . ?
C35 C36 1.378(6) . ?
C42 C43 1.473(5) . ?
C42 C49 1.367(5) . ?
C43 C44 1.383(6) . ?
C43 C48 1.392(6) . ?
C44 C45 1.387(6) . ?
C45 C46 1.371(7) . ?
C46 C47 1.360(8) . ?
C47 C48 1.387(6) . ?
C49 C50 1.484(5) . ?
C50 C51 1.387(6) . ?
C50 C55 1.382(6) . ?
C51 C52 1.390(7) . ?
C52 C53 1.368(8) . ?
C53 C54 1.369(8) . ?
C54 C55 1.383(6) . ?
C56 C57 1.380(6) . ?
C56 C61 1.386(5) . ?
C57 C58 1.380(6) . ?
C58 C59 1.387(7) . ?
C59 C60 1.388(7) . ?
C60 C61 1.378(6) . ?
C63 C64 1.506(6) . ?
C64 C65 1.378(6) . ?
C64 C69 1.389(6) . ?
C65 C66 1.387(6) . ?
C66 C67 1.374(6) . ?
C67 C68 1.377(7) . ?
C67 C70 1.490(7) . ?
C68 C69 1.383(6) . ?
C71 C72 1.494(5) . ?
C72 C73 1.395(6) . ?
C72 C77 1.380(6) . ?
C73 C74 1.377(6) . ?
C74 C75 1.376(7) . ?
C75 C76 1.392(8) . ?
C75 C78 1.491(8) . ?
C76 C77 1.395(7) . ?
