#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:44:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714504.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_7714504
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         'C76 H56 F10 N6 Ni2 O7'
_chemical_formula_sum            'C76 H56 F10 N6 Ni2 O7'
_chemical_formula_weight         1472.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                98.726(7)
_cell_angle_beta                 97.283(7)
_cell_angle_gamma                107.756(7)
_cell_formula_units_Z            2
_cell_length_a                   14.930(3)
_cell_length_b                   15.514(3)
_cell_length_c                   17.571(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.79
_cell_volume                     3765.8(14)
_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 0.996
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0441
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52910
_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         2.815
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         13207
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0375
_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)+(0.0488P)²+1.6917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10251
_reflns_number_total             13207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03084a2.cif
_cod_data_source_block           hpmi_pfba
_cod_depositor_comments
'Adding full bibliography for 7714500--7714509.cif.'
_cod_original_cell_volume        3766.0(12)
_cod_database_code               7714504
_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   0.955
_shelx_estimated_absorpt_t_min   0.878
_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. Rigid bond restraints
 C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ni2, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
4.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), 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.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.20244(2) 0.52793(2) 0.75034(2) 0.01915(8) Uani 1 1 d . . . . .
Ni2 Ni 0.37050(2) 0.68456(2) 0.71409(2) 0.01947(8) Uani 1 1 d . U . . .
F1 F 0.02765(14) 0.34507(11) 0.89178(9) 0.0515(5) Uani 1 1 d . . . . .
F2 F -0.00679(15) 0.26184(11) 1.01258(10) 0.0572(5) Uani 1 1 d . . . . .
F3 F 0.05935(12) 0.35834(12) 1.16140(9) 0.0443(4) Uani 1 1 d . . . . .
F4 F 0.16365(12) 0.54066(13) 1.18887(9) 0.0482(4) Uani 1 1 d . . . . .
F5 F 0.19972(12) 0.62591(10) 1.06913(9) 0.0420(4) Uani 1 1 d . . . . .
F6 F 0.14779(13) 0.72792(11) 0.52927(10) 0.0499(5) Uani 1 1 d . . . . .
F7 F 0.02672(14) 0.81593(14) 0.48319(10) 0.0593(5) Uani 1 1 d . . . . .
F8 F 0.03129(13) 0.97622(12) 0.57203(11) 0.0517(5) Uani 1 1 d . . . . .
F9 F 0.15632(14) 1.04757(11) 0.70968(11) 0.0562(5) Uani 1 1 d . . . . .
F10 F 0.27270(13) 0.95776(11) 0.76070(9) 0.0467(5) Uani 1 1 d . . . . .
O1 O 0.33913(11) 0.60906(10) 0.79772(9) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.24885(11) 0.58496(10) 0.65828(9) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.16346(12) 0.49363(11) 0.85369(9) 0.0253(4) Uani 1 1 d . . . . .
O4 O 0.12014(13) 0.61165(11) 0.91002(10) 0.0285(4) Uani 1 1 d . . . . .
O5 O 0.14050(14) 0.63209(13) 0.76607(11) 0.0271(4) Uani 1 1 d . . . . .
H5A H 0.180(2) 0.683(2) 0.7657(18) 0.041 Uiso 1 1 d R . . . .
H5B H 0.137(2) 0.641(2) 0.8146(19) 0.041 Uiso 1 1 d R . . . .
O6 O 0.28525(13) 0.77348(11) 0.74136(10) 0.0288(4) Uani 1 1 d . . . . .
O7 O 0.32983(13) 0.76384(11) 0.62643(10) 0.0309(4) Uani 1 1 d . U . . .
N1 N 0.48345(14) 0.77740(12) 0.79622(11) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.56256(15) 0.82569(13) 0.91863(12) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.44249(14) 0.62874(13) 0.63126(11) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.44943(14) 0.64881(13) 0.50950(11) 0.0204(4) Uani 1 1 d . . . . .
N5 N 0.25027(14) 0.41220(13) 0.73913(11) 0.0206(4) Uani 1 1 d . . . . .
N6 N 0.07493(14) 0.43589(14) 0.67844(11) 0.0235(4) Uani 1 1 d . . . . .
C1 C 0.40815(16) 0.58535(15) 0.83649(13) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.49595(17) 0.65476(15) 0.87171(13) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.57028(18) 0.63234(16) 0.91201(13) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.628382 0.680443 0.935749 0.028 Uiso 1 1 calc R . . . .
C4 C 0.56189(17) 0.54247(17) 0.91838(13) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.47509(18) 0.47457(16) 0.88359(13) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.467703 0.412363 0.887115 0.027 Uiso 1 1 calc R . . . .
C6 C 0.39816(17) 0.49319(15) 0.84370(13) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.30660(18) 0.41268(15) 0.81531(14) 0.0231(5) Uani 1 1 d . . . . .
H7A H 0.322442 0.354841 0.810708 0.028 Uiso 1 1 calc R . . . .
H7B H 0.265736 0.412305 0.855533 0.028 Uiso 1 1 calc R . . . .
C8 C 0.16009(18) 0.33331(16) 0.72208(14) 0.0256(5) Uani 1 1 d . . . . .
H8A H 0.131818 0.329317 0.769971 0.031 Uiso 1 1 calc R . . . .
H8B H 0.173422 0.275184 0.705833 0.031 Uiso 1 1 calc R . . . .
C9 C 0.08950(18) 0.34491(17) 0.65718(14) 0.0272(6) Uani 1 1 d . . . . .
H9A H 0.114350 0.341446 0.607581 0.033 Uiso 1 1 calc R . . . .
H9B H 0.027601 0.294394 0.649224 0.033 Uiso 1 1 calc R . . . .
C10 C 0.05541(17) 0.47500(17) 0.60766(14) 0.0243(5) Uani 1 1 d . . . . .
H10A H 0.051342 0.537203 0.625168 0.029 Uiso 1 1 calc R . . . .
H10B H -0.007690 0.435498 0.576343 0.029 Uiso 1 1 calc R . . . .
C11 C 0.12919(17) 0.48275(16) 0.55569(13) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.22469(17) 0.54202(15) 0.58385(13) 0.0199(5) Uani 1 1 d . . . . .
C13 C 0.29078(17) 0.55190(15) 0.53204(13) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.25935(18) 0.49913(16) 0.45518(13) 0.0230(5) Uani 1 1 d . . . . .
H14 H 0.304054 0.504009 0.420756 0.028 Uiso 1 1 calc R . . . .
C15 C 0.16634(18) 0.44047(16) 0.42745(13) 0.0238(5) Uani 1 1 d . . . . .
C16 C 0.10239(18) 0.43332(16) 0.47896(14) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.038256 0.393339 0.461139 0.029 Uiso 1 1 calc R . . . .
C17 C 0.52119(18) 0.87355(16) 0.81174(14) 0.0252(5) Uani 1 1 d . . . . .
C18 C 0.50886(18) 0.92913(16) 0.75218(15) 0.0274(6) Uani 1 1 d . . . . .
C19 C 0.5154(2) 0.89994(17) 0.67511(16) 0.0333(6) Uani 1 1 d . . . . .
H19 H 0.526452 0.843090 0.660479 0.040 Uiso 1 1 calc R . . . .
C20 C 0.5060(2) 0.9522(2) 0.61885(17) 0.0435(7) Uani 1 1 d . . . . .
H20 H 0.509939 0.930695 0.566220 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4908(3) 1.0354(2) 0.63963(19) 0.0501(9) Uani 1 1 d . . . . .
H21 H 0.485383 1.071999 0.601683 0.060 Uiso 1 1 calc R . . . .
C22 C 0.4836(3) 1.0649(2) 0.71600(19) 0.0497(9) Uani 1 1 d . . . . .
H22 H 0.472938 1.121977 0.730500 0.060 Uiso 1 1 calc R . . . .
C23 C 0.4917(2) 1.01245(18) 0.77151(17) 0.0381(7) Uani 1 1 d . . . . .
H23 H 0.485476 1.033357 0.823640 0.046 Uiso 1 1 calc R . . . .
C24 C 0.57128(19) 0.90476(16) 0.88762(15) 0.0281(6) Uani 1 1 d . . . . .
C25 C 0.6272(2) 0.99930(19) 0.93207(18) 0.0444(5) Uani 1 1 d . U . . .
C26 C 0.6891(2) 1.0592(2) 0.8958(2) 0.0515(5) Uani 1 1 d . U . . .
H26 H 0.697005 1.038496 0.844192 0.062 Uiso 1 1 calc R . . . .
C27 C 0.7393(3) 1.1491(2) 0.9350(2) 0.0576(6) Uani 1 1 d . U . . .
H27 H 0.781655 1.189852 0.910001 0.069 Uiso 1 1 calc R . . . .
C28 C 0.7284(3) 1.1799(2) 1.0099(2) 0.0577(6) Uani 1 1 d . U . . .
H28 H 0.762146 1.241934 1.035935 0.069 Uiso 1 1 calc R . . . .
C29 C 0.6684(2) 1.1207(2) 1.0471(2) 0.0521(5) Uani 1 1 d . U . . .
H29 H 0.661875 1.141465 1.099169 0.063 Uiso 1 1 calc R . . . .
C30 C 0.6175(2) 1.03041(19) 1.00810(18) 0.0453(5) Uani 1 1 d . U . . .
H30 H 0.575776 0.989755 1.033575 0.054 Uiso 1 1 calc R . . . .
C31 C 0.5942(2) 0.82339(17) 0.99944(15) 0.0344(6) Uani 1 1 d . U . . .
C32 C 0.6904(3) 0.8549(2) 1.03097(18) 0.0503(6) Uani 1 1 d . U . . .
H32 H 0.736466 0.878543 1.000132 0.060 Uiso 1 1 calc R . . . .
C33 C 0.7193(3) 0.8516(2) 1.10925(18) 0.0531(5) Uani 1 1 d . U . . .
H33 H 0.785262 0.872969 1.132248 0.064 Uiso 1 1 calc R . . . .
C34 C 0.6513(3) 0.8172(2) 1.15196(19) 0.0510(5) Uani 1 1 d . U . . .
H34 H 0.670850 0.814959 1.205016 0.061 Uiso 1 1 calc R . . . .
C35 C 0.5554(3) 0.78564(19) 1.12047(17) 0.0474(5) Uani 1 1 d . U . . .
H35 H 0.509425 0.761839 1.151386 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5261(3) 0.78889(19) 1.04284(16) 0.0431(6) Uani 1 1 d . U . . .
H36 H 0.459992 0.767587 1.020172 0.052 Uiso 1 1 calc R . . . .
C37 C 0.51084(17) 0.75057(15) 0.86147(13) 0.0211(5) Uani 1 1 d . . . . .
C38 C 0.64415(19) 0.51790(19) 0.95750(16) 0.0327(6) Uani 1 1 d . . . . .
H38A H 0.668920 0.484900 0.917704 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.621883 0.478332 0.994466 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.695056 0.574513 0.985748 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.30840(18) 0.40596(16) 0.67780(14) 0.0246(5) Uani 1 1 d . . . . .
H39A H 0.270485 0.401444 0.626670 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.327893 0.351028 0.677188 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.365400 0.461270 0.688854 0.037 Uiso 1 1 calc GR . . . .
C40 C -0.00764(18) 0.42613(19) 0.71839(15) 0.0323(6) Uani 1 1 d . . . . .
H40A H 0.001500 0.398349 0.764025 0.048 Uiso 1 1 calc GR . . . .
H40B H -0.066195 0.386415 0.682169 0.048 Uiso 1 1 calc GR . . . .
H40C H -0.013121 0.487147 0.735534 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.1355(2) 0.38456(19) 0.34449(14) 0.0337(6) Uani 1 1 d . . . . .
H41A H 0.173068 0.418487 0.310060 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.067425 0.373945 0.326544 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.146028 0.325059 0.343178 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.39147(17) 0.61046(15) 0.55833(13) 0.0205(5) Uani 1 1 d . . . . .
C43 C 0.53692(17) 0.67668(16) 0.62694(14) 0.0224(5) Uani 1 1 d . . . . .
C44 C 0.61761(17) 0.70094(17) 0.69427(14) 0.0244(5) Uani 1 1 d . . . . .
C45 C 0.62925(19) 0.63294(19) 0.73393(15) 0.0298(6) Uani 1 1 d . . . . .
H45 H 0.583021 0.572757 0.720543 0.036 Uiso 1 1 calc R . . . .
C46 C 0.7081(2) 0.6524(2) 0.79307(15) 0.0369(7) Uani 1 1 d . . . . .
H46 H 0.716598 0.604814 0.818449 0.044 Uiso 1 1 calc R . . . .
C47 C 0.7738(2) 0.7399(2) 0.81503(17) 0.0430(7) Uani 1 1 d . . . . .
H47 H 0.826603 0.753330 0.856405 0.052 Uiso 1 1 calc R . . . .
C48 C 0.7624(2) 0.8089(2) 0.77623(18) 0.0453(8) Uani 1 1 d . . . . .
H48 H 0.807582 0.869522 0.791248 0.054 Uiso 1 1 calc R . . . .
C49 C 0.6853(2) 0.78923(18) 0.71566(16) 0.0354(6) Uani 1 1 d . . . . .
H49 H 0.678643 0.836206 0.688696 0.042 Uiso 1 1 calc R . . . .
C50 C 0.54273(17) 0.69035(16) 0.55257(14) 0.0221(5) Uani 1 1 d . . . . .
C51 C 0.62590(17) 0.73819(16) 0.51934(14) 0.0232(5) Uani 1 1 d . . . . .
C52 C 0.71094(18) 0.71902(17) 0.53561(15) 0.0275(6) Uani 1 1 d . . . . .
H52 H 0.713708 0.674055 0.566178 0.033 Uiso 1 1 calc R . . . .
C53 C 0.7912(2) 0.76460(18) 0.50785(16) 0.0346(6) Uani 1 1 d . . . . .
H53 H 0.848893 0.751411 0.519946 0.041 Uiso 1 1 calc R . . . .
C54 C 0.7877(2) 0.82967(19) 0.46229(17) 0.0391(7) Uani 1 1 d . . . . .
H54 H 0.842582 0.860768 0.442788 0.047 Uiso 1 1 calc R . . . .
C55 C 0.7031(2) 0.84892(19) 0.44544(17) 0.0396(7) Uani 1 1 d . . . . .
H55 H 0.700139 0.893095 0.414063 0.048 Uiso 1 1 calc R . . . .
C56 C 0.62331(19) 0.80419(17) 0.47407(15) 0.0304(6) Uani 1 1 d . . . . .
H56 H 0.566154 0.818480 0.462831 0.037 Uiso 1 1 calc R . . . .
C57 C 0.42102(17) 0.65520(16) 0.42930(13) 0.0230(5) Uani 1 1 d . . . . .
C58 C 0.35665(19) 0.70110(18) 0.41309(16) 0.0318(6) Uani 1 1 d . . . . .
H58 H 0.330651 0.727142 0.453741 0.038 Uiso 1 1 calc R . . . .
C59 C 0.3309(2) 0.7082(2) 0.33590(18) 0.0437(8) Uani 1 1 d . . . . .
H59 H 0.285766 0.738039 0.323278 0.052 Uiso 1 1 calc R . . . .
C60 C 0.3713(2) 0.6716(2) 0.27717(17) 0.0442(8) Uani 1 1 d . . . . .
H60 H 0.354218 0.677343 0.224672 0.053 Uiso 1 1 calc R . . . .
C61 C 0.4360(2) 0.6271(2) 0.29508(16) 0.0389(7) Uani 1 1 d . . . . .
H61 H 0.463685 0.602604 0.254854 0.047 Uiso 1 1 calc R . . . .
C62 C 0.46090(19) 0.61794(18) 0.37144(15) 0.0307(6) Uani 1 1 d . . . . .
H62 H 0.504685 0.586513 0.383776 0.037 Uiso 1 1 calc R . . . .
C63 C 0.13513(17) 0.53682(16) 0.90719(13) 0.0225(5) Uani 1 1 d . . . . .
C64 C 0.11529(17) 0.48896(17) 0.97569(14) 0.0230(5) Uani 1 1 d . . . . .
C65 C 0.06476(19) 0.39560(18) 0.96462(14) 0.0303(6) Uani 1 1 d . . . . .
C66 C 0.0460(2) 0.35145(18) 1.02600(16) 0.0354(6) Uani 1 1 d . . . . .
C67 C 0.07901(19) 0.4006(2) 1.10166(15) 0.0314(6) Uani 1 1 d . . . . .
C68 C 0.12987(18) 0.49299(19) 1.11493(14) 0.0308(6) Uani 1 1 d . . . . .
C69 C 0.14705(17) 0.53603(17) 1.05260(14) 0.0265(5) Uani 1 1 d . . . . .
C70 C 0.28239(18) 0.78947(16) 0.67294(15) 0.0261(6) Uani 1 1 d . . . . .
C71 C 0.21626(18) 0.84060(16) 0.64617(14) 0.0245(5) Uani 1 1 d . . . . .
C72 C 0.15155(19) 0.80712(17) 0.57564(15) 0.0303(6) Uani 1 1 d . . . . .
C73 C 0.0897(2) 0.85120(19) 0.55128(15) 0.0349(6) Uani 1 1 d . . . . .
C74 C 0.09137(19) 0.93216(18) 0.59620(16) 0.0345(6) Uani 1 1 d . . . . .
C75 C 0.1546(2) 0.96799(17) 0.66596(16) 0.0339(6) Uani 1 1 d . . . . .
C76 C 0.21455(19) 0.92148(17) 0.69073(14) 0.0287(6) Uani 1 1 d . . . . .
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 39.63(4) . . ?
O1 Ni1 O2 77.45(6) . . ?
O1 Ni1 O3 96.54(7) . . ?
O1 Ni1 O5 96.82(7) . . ?
O1 Ni1 N5 88.44(7) . . ?
O1 Ni1 N6 166.56(7) . . ?
O2 Ni1 Ni2 39.14(4) . . ?
O2 Ni1 O3 170.17(6) . . ?
O2 Ni1 O5 84.73(7) . . ?
O2 Ni1 N5 101.11(7) . . ?
O2 Ni1 N6 92.43(7) . . ?
O3 Ni1 Ni2 133.03(5) . . ?
O3 Ni1 O5 88.32(7) . . ?
O3 Ni1 N5 86.35(7) . . ?
O3 Ni1 N6 94.63(7) . . ?
O5 Ni1 Ni2 83.24(6) . . ?
O5 Ni1 N5 172.91(8) . . ?
O5 Ni1 N6 90.94(8) . . ?
N5 Ni1 Ni2 103.83(6) . . ?
N6 Ni1 Ni2 131.48(6) . . ?
N6 Ni1 N5 84.83(8) . . ?
O1 Ni2 Ni1 39.71(4) . . ?
O1 Ni2 O6 96.87(6) . . ?
O1 Ni2 O7 151.06(7) . . ?
O1 Ni2 N1 87.83(7) . . ?
O1 Ni2 N3 113.27(7) . . ?
O1 Ni2 C70 124.38(8) . . ?
O2 Ni2 Ni1 40.29(4) . . ?
O2 Ni2 O1 78.65(6) . . ?
O2 Ni2 O6 88.12(7) . . ?
O2 Ni2 O7 83.64(7) . . ?
O2 Ni2 N1 165.62(7) . . ?
O2 Ni2 N3 87.75(7) . . ?
O2 Ni2 C70 83.08(7) . . ?
O6 Ni2 Ni1 85.32(5) . . ?
O6 Ni2 O7 59.59(6) . . ?
O6 Ni2 C70 30.12(7) . . ?
O7 Ni2 Ni1 116.05(5) . . ?
O7 Ni2 C70 29.61(7) . . ?
N1 Ni2 Ni1 125.44(6) . . ?
N1 Ni2 O6 88.67(7) . . ?
N1 Ni2 O7 106.69(7) . . ?
N1 Ni2 N3 102.23(8) . . ?
N1 Ni2 C70 100.87(8) . . ?
N3 Ni2 Ni1 110.87(5) . . ?
N3 Ni2 O6 148.07(7) . . ?
N3 Ni2 O7 88.49(7) . . ?
N3 Ni2 C70 117.98(8) . . ?
C70 Ni2 Ni1 100.20(6) . . ?
Ni2 O1 Ni1 100.65(7) . . ?
C1 O1 Ni1 127.96(14) . . ?
C1 O1 Ni2 119.02(14) . . ?
Ni2 O2 Ni1 100.58(7) . . ?
C12 O2 Ni1 125.16(14) . . ?
C12 O2 Ni2 129.12(14) . . ?
C63 O3 Ni1 130.69(15) . . ?
C70 O6 Ni2 89.52(15) . . ?
C70 O7 Ni2 87.23(14) . . ?
C17 N1 Ni2 132.08(16) . . ?
C37 N1 Ni2 118.08(15) . . ?
C37 N1 C17 106.56(19) . . ?
C24 N2 C31 126.1(2) . . ?
C37 N2 C24 108.2(2) . . ?
C37 N2 C31 125.4(2) . . ?
C42 N3 Ni2 109.97(15) . . ?
C42 N3 C43 106.36(19) . . ?
C43 N3 Ni2 120.80(15) . . ?
C42 N4 C50 108.27(19) . . ?
C42 N4 C57 127.4(2) . . ?
C50 N4 C57 124.07(19) . . ?
C7 N5 Ni1 109.44(14) . . ?
C8 N5 Ni1 102.93(14) . . ?
C8 N5 C7 109.05(18) . . ?
C39 N5 Ni1 115.07(14) . . ?
C39 N5 C7 108.66(19) . . ?
C39 N5 C8 111.47(18) . . ?
C9 N6 Ni1 107.42(15) . . ?
C9 N6 C10 111.85(18) . . ?
C10 N6 Ni1 108.17(14) . . ?
C40 N6 Ni1 111.65(15) . . ?
C40 N6 C9 110.6(2) . . ?
C40 N6 C10 107.18(19) . . ?
O1 C1 C2 119.0(2) . . ?
O1 C1 C6 123.3(2) . . ?
C2 C1 C6 117.7(2) . . ?
C1 C2 C37 119.2(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C37 120.2(2) . . ?
C4 C3 C2 122.2(2) . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C38 122.0(2) . . ?
C5 C4 C38 121.1(2) . . ?
C4 C5 C6 123.4(2) . . ?
C1 C6 C7 124.2(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 116.4(2) . . ?
N5 C7 C6 115.49(19) . . ?
N5 C8 C9 110.37(19) . . ?
N6 C9 C8 109.96(19) . . ?
N6 C10 C11 114.65(19) . . ?
C12 C11 C10 120.5(2) . . ?
C16 C11 C10 119.5(2) . . ?
C16 C11 C12 120.0(2) . . ?
O2 C12 C11 118.4(2) . . ?
O2 C12 C13 122.6(2) . . ?
C13 C12 C11 119.0(2) . . ?
C12 C13 C42 121.5(2) . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 C42 120.1(2) . . ?
C15 C14 C13 123.1(2) . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C41 121.4(2) . . ?
C16 C15 C41 120.9(2) . . ?
C15 C16 C11 122.1(2) . . ?
N1 C17 C18 122.7(2) . . ?
C24 C17 N1 109.5(2) . . ?
C24 C17 C18 127.8(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 C23 117.9(2) . . ?
C23 C18 C17 121.6(2) . . ?
C18 C19 C20 121.3(2) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 119.4(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C18 120.9(3) . . ?
N2 C24 C25 123.2(2) . . ?
C17 C24 N2 105.5(2) . . ?
C17 C24 C25 131.3(2) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C30 119.2(3) . . ?
C30 C25 C24 121.9(3) . . ?
C27 C26 C25 120.0(3) . . ?
C28 C27 C26 120.5(3) . . ?
C27 C28 C29 120.1(3) . . ?
C28 C29 C30 119.7(3) . . ?
C25 C30 C29 120.5(3) . . ?
C32 C31 N2 120.1(3) . . ?
C36 C31 N2 118.3(3) . . ?
C36 C31 C32 121.6(3) . . ?
C31 C32 C33 119.0(4) . . ?
C34 C33 C32 119.0(3) . . ?
C33 C34 C35 121.9(3) . . ?
C34 C35 C36 119.4(3) . . ?
C31 C36 C35 119.0(3) . . ?
N1 C37 N2 110.3(2) . . ?
N1 C37 C2 126.9(2) . . ?
N2 C37 C2 122.7(2) . . ?
N3 C42 N4 109.7(2) . . ?
N3 C42 C13 126.2(2) . . ?
N4 C42 C13 123.9(2) . . ?
N3 C43 C44 122.7(2) . . ?
C50 C43 N3 110.0(2) . . ?
C50 C43 C44 127.1(2) . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 C49 118.9(2) . . ?
C49 C44 C43 121.4(2) . . ?
C44 C45 C46 120.5(3) . . ?
C47 C46 C45 120.5(3) . . ?
C46 C47 C48 119.6(3) . . ?
C49 C48 C47 120.2(3) . . ?
C48 C49 C44 120.3(3) . . ?
N4 C50 C51 124.1(2) . . ?
C43 C50 N4 105.5(2) . . ?
C43 C50 C51 130.3(2) . . ?
C52 C51 C50 119.1(2) . . ?
C56 C51 C50 122.2(2) . . ?
C56 C51 C52 118.6(2) . . ?
C53 C52 C51 120.9(2) . . ?
C52 C53 C54 120.1(3) . . ?
C53 C54 C55 119.5(3) . . ?
C56 C55 C54 120.4(3) . . ?
C55 C56 C51 120.6(3) . . ?
C58 C57 N4 118.9(2) . . ?
C62 C57 N4 119.2(2) . . ?
C62 C57 C58 121.9(2) . . ?
C57 C58 C59 118.5(3) . . ?
C60 C59 C58 120.2(3) . . ?
C61 C60 C59 120.1(3) . . ?
C60 C61 C62 120.4(3) . . ?
C57 C62 C61 119.0(3) . . ?
O3 C63 C64 114.9(2) . . ?
O4 C63 O3 128.3(2) . . ?
O4 C63 C64 116.8(2) . . ?
C65 C64 C63 121.9(2) . . ?
C69 C64 C63 122.0(2) . . ?
C69 C64 C65 116.1(2) . . ?
F1 C65 C64 120.2(2) . . ?
F1 C65 C66 117.2(2) . . ?
C66 C65 C64 122.6(2) . . ?
F2 C66 C65 120.6(2) . . ?
F2 C66 C67 119.8(2) . . ?
C67 C66 C65 119.6(2) . . ?
F3 C67 C66 119.8(2) . . ?
F3 C67 C68 120.7(2) . . ?
C68 C67 C66 119.5(2) . . ?
F4 C68 C67 119.5(2) . . ?
F4 C68 C69 120.6(2) . . ?
C67 C68 C69 119.9(2) . . ?
F5 C69 C64 120.4(2) . . ?
F5 C69 C68 117.3(2) . . ?
C68 C69 C64 122.3(2) . . ?
O6 C70 Ni2 60.36(12) . . ?
O6 C70 C71 118.0(2) . . ?
O7 C70 Ni2 63.16(13) . . ?
O7 C70 O6 123.1(2) . . ?
O7 C70 C71 118.9(2) . . ?
C71 C70 Ni2 171.69(17) . . ?
C72 C71 C70 121.5(2) . . ?
C76 C71 C70 122.5(2) . . ?
C76 C71 C72 116.0(2) . . ?
F6 C72 C71 119.6(2) . . ?
F6 C72 C73 118.0(2) . . ?
C73 C72 C71 122.4(2) . . ?
F7 C73 C72 120.8(2) . . ?
F7 C73 C74 119.1(2) . . ?
C72 C73 C74 120.1(2) . . ?
F8 C74 C73 120.2(2) . . ?
F8 C74 C75 120.3(2) . . ?
C73 C74 C75 119.5(2) . . ?
F9 C75 C74 119.3(2) . . ?
F9 C75 C76 120.9(2) . . ?
C74 C75 C76 119.8(2) . . ?
F10 C76 C71 120.2(2) . . ?
F10 C76 C75 117.5(2) . . ?
C75 C76 C71 122.3(2) . . ?
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 3.1245(6) . ?
Ni1 O1 2.0315(16) . ?
Ni1 O2 2.0553(16) . ?
Ni1 O3 2.0716(16) . ?
Ni1 O5 2.0937(18) . ?
Ni1 N5 2.1173(19) . ?
Ni1 N6 2.108(2) . ?
Ni2 O1 2.0280(16) . ?
Ni2 O2 2.0062(16) . ?
Ni2 O6 2.1858(18) . ?
Ni2 O7 2.2466(17) . ?
Ni2 N1 2.067(2) . ?
Ni2 N3 2.146(2) . ?
Ni2 C70 2.515(2) . ?
F1 C65 1.346(3) . ?
F2 C66 1.340(3) . ?
F3 C67 1.337(3) . ?
F4 C68 1.343(3) . ?
F5 C69 1.341(3) . ?
F6 C72 1.349(3) . ?
F7 C73 1.348(3) . ?
F8 C74 1.348(3) . ?
F9 C75 1.343(3) . ?
F10 C76 1.343(3) . ?
O1 C1 1.338(3) . ?
O2 C12 1.324(3) . ?
O3 C63 1.263(3) . ?
O4 C63 1.243(3) . ?
O6 C70 1.262(3) . ?
O7 C70 1.244(3) . ?
N1 C17 1.393(3) . ?
N1 C37 1.336(3) . ?
N2 C24 1.394(3) . ?
N2 C31 1.448(3) . ?
N2 C37 1.365(3) . ?
N3 C42 1.346(3) . ?
N3 C43 1.397(3) . ?
N4 C42 1.367(3) . ?
N4 C50 1.402(3) . ?
N4 C57 1.447(3) . ?
N5 C7 1.486(3) . ?
N5 C8 1.477(3) . ?
N5 C39 1.477(3) . ?
N6 C9 1.492(3) . ?
N6 C10 1.498(3) . ?
N6 C40 1.474(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.402(3) . ?
C2 C37 1.477(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.391(3) . ?
C4 C38 1.509(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.508(3) . ?
C8 C9 1.522(3) . ?
C10 C11 1.506(3) . ?
C11 C12 1.417(3) . ?
C11 C16 1.389(3) . ?
C12 C13 1.416(3) . ?
C13 C14 1.409(3) . ?
C13 C42 1.471(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.389(3) . ?
C15 C41 1.514(3) . ?
C17 C18 1.481(3) . ?
C17 C24 1.379(3) . ?
C18 C19 1.386(4) . ?
C18 C23 1.394(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.378(4) . ?
C24 C25 1.483(4) . ?
C25 C26 1.388(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.387(4) . ?
C27 C28 1.378(5) . ?
C28 C29 1.379(5) . ?
C29 C30 1.392(4) . ?
C31 C32 1.377(4) . ?
C31 C36 1.375(4) . ?
C32 C33 1.402(4) . ?
C33 C34 1.365(5) . ?
C34 C35 1.373(5) . ?
C35 C36 1.392(4) . ?
C43 C44 1.490(3) . ?
C43 C50 1.364(3) . ?
C44 C45 1.390(3) . ?
C44 C49 1.394(4) . ?
C45 C46 1.391(4) . ?
C46 C47 1.374(4) . ?
C47 C48 1.393(4) . ?
C48 C49 1.389(4) . ?
C50 C51 1.479(3) . ?
C51 C52 1.395(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.382(4) . ?
C53 C54 1.389(4) . ?
C54 C55 1.391(4) . ?
C55 C56 1.381(4) . ?
C57 C58 1.386(4) . ?
C57 C62 1.381(4) . ?
C58 C59 1.392(4) . ?
C59 C60 1.392(5) . ?
C60 C61 1.381(4) . ?
C61 C62 1.386(4) . ?
C63 C64 1.522(3) . ?
C64 C65 1.384(4) . ?
C64 C69 1.382(3) . ?
C65 C66 1.376(4) . ?
C66 C67 1.374(4) . ?
C67 C68 1.369(4) . ?
C68 C69 1.379(4) . ?
C70 C71 1.516(3) . ?
C71 C72 1.391(3) . ?
C71 C76 1.384(4) . ?
C72 C73 1.370(4) . ?
C73 C74 1.370(4) . ?
C74 C75 1.372(4) . ?
C75 C76 1.379(4) . ?
