# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nphoacni
_database_code_depnum_ccdc_archive 'CCDC 2293157'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H62 N6 Ni2 O7'
_chemical_formula_sum            'C66 H62 N6 Ni2 O7'
_chemical_formula_weight         1168.63
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.5633(11)
_cell_length_b                   32.882(3)
_cell_length_c                   14.9737(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.869(3)
_cell_angle_gamma                90
_cell_volume                     5887.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      149.76
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8848
_reflns_number_total             10340
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+59.8633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C64 \\sim C65: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) = Uanis(O4A)
3. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
4.a Rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.26318(8) 0.68127(3) 0.01550(7) 0.0299(2) Uani 1 1 d . . . . .
Ni2 Ni -0.21173(7) 0.61324(3) 0.16926(6) 0.0244(2) Uani 1 1 d . . . . .
O1 O -0.2886(4) 0.66883(15) 0.1406(3) 0.0275(11) Uani 1 1 d . . . . .
O2 O -0.2189(4) 0.62138(15) 0.0347(3) 0.0267(11) Uani 1 1 d . . . . .
O3 O -0.2852(6) 0.74296(18) 0.0151(5) 0.0528(17) Uani 1 1 d . . . . .
O4 O -0.1162(13) 0.7628(5) 0.1378(14) 0.047(2) Uani 0.437(16) 1 d . U P A 1
O4A O -0.1328(11) 0.7742(4) 0.0931(11) 0.047(2) Uani 0.563(16) 1 d . . P A 2
O5 O -0.0908(5) 0.69254(18) 0.0741(4) 0.0411(14) Uani 1 1 d . . . . .
H5A H -0.058923 0.673734 0.116847 0.062 Uiso 1 1 d GR . . . .
H5B H -0.079823 0.715484 0.107347 0.062 Uiso 1 1 d GR . . . .
O6 O -0.0413(4) 0.63604(17) 0.2143(4) 0.0367(13) Uani 1 1 d . . . . .
O7 O -0.0773(4) 0.57156(16) 0.1822(3) 0.0306(12) Uani 1 1 d . . . . .
N1 N -0.2145(5) 0.62022(18) 0.3072(4) 0.0260(13) Uani 1 1 d . . . . .
N2 N -0.2398(5) 0.66169(18) 0.4152(4) 0.0248(13) Uani 1 1 d . . . . .
N3 N -0.3275(5) 0.56378(19) 0.1213(4) 0.0238(13) Uani 1 1 d . . . . .
N4 N -0.2838(5) 0.50041(17) 0.0940(4) 0.0202(12) Uani 1 1 d . . . . .
N5 N -0.4369(5) 0.67613(18) -0.0495(4) 0.0285(14) Uani 1 1 d . . . . .
N6 N -0.2537(6) 0.68018(19) -0.1222(4) 0.0314(14) Uani 1 1 d . . . . .
C1 C -0.3819(6) 0.6753(2) 0.1637(5) 0.0250(15) Uani 1 1 d . . . . .
C2 C -0.3808(6) 0.6665(2) 0.2562(5) 0.0262(15) Uani 1 1 d . . . . .
C3 C -0.4757(6) 0.6728(2) 0.2831(5) 0.0299(17) Uani 1 1 d . . . . .
H3 H -0.472516 0.667273 0.346134 0.036 Uiso 1 1 calc R . . . .
C4 C -0.5746(6) 0.6868(2) 0.2217(6) 0.0335(18) Uani 1 1 d . . . . .
C5 C -0.5748(6) 0.6953(2) 0.1311(5) 0.0306(17) Uani 1 1 d . . . . .
H5 H -0.642246 0.705024 0.087822 0.037 Uiso 1 1 calc R . . . .
C6 C -0.4824(6) 0.6905(2) 0.0994(5) 0.0280(16) Uani 1 1 d . . . . .
C7 C -0.4943(7) 0.7028(2) 0.0006(5) 0.0317(17) Uani 1 1 d . . . . .
H7A H -0.574941 0.703543 -0.035231 0.038 Uiso 1 1 calc R . . . .
H7B H -0.464860 0.730790 0.001224 0.038 Uiso 1 1 calc R . . . .
C8 C -0.4527(7) 0.6926(2) -0.1451(5) 0.0362(19) Uani 1 1 d . . . . .
H8A H -0.441942 0.722461 -0.141859 0.043 Uiso 1 1 calc R . . . .
H8B H -0.529687 0.686842 -0.185686 0.043 Uiso 1 1 calc R . . . .
C9 C -0.3689(7) 0.6731(3) -0.1863(5) 0.0379(19) Uani 1 1 d . . . . .
H9A H -0.383519 0.643506 -0.194268 0.045 Uiso 1 1 calc R . . . .
H9B H -0.376480 0.684967 -0.248678 0.045 Uiso 1 1 calc R . . . .
C10 C -0.1763(7) 0.6466(2) -0.1311(6) 0.0314(17) Uani 1 1 d . . . . .
H10A H -0.166683 0.648120 -0.194208 0.038 Uiso 1 1 calc R . . . .
H10B H -0.102139 0.651176 -0.084436 0.038 Uiso 1 1 calc R . . . .
C11 C -0.2147(6) 0.6049(2) -0.1174(5) 0.0250(15) Uani 1 1 d . . . . .
C12 C -0.2322(5) 0.5939(2) -0.0313(5) 0.0225(14) Uani 1 1 d . . . . .
C13 C -0.2641(5) 0.5529(2) -0.0201(4) 0.0178(13) Uani 1 1 d . . . . .
C14 C -0.2809(6) 0.5261(2) -0.0965(5) 0.0217(14) Uani 1 1 d . . . . .
H14 H -0.305656 0.499267 -0.090238 0.026 Uiso 1 1 calc R . . . .
C15 C -0.2635(6) 0.5367(2) -0.1802(5) 0.0258(15) Uani 1 1 d . . . . .
C16 C -0.2305(6) 0.5766(2) -0.1885(5) 0.0242(15) Uani 1 1 d . . . . .
H16 H -0.218288 0.584700 -0.245519 0.029 Uiso 1 1 calc R . . . .
C17 C -0.1321(6) 0.6120(2) 0.3921(5) 0.0278(16) Uani 1 1 d . . . . .
C18 C -0.0460(6) 0.5804(2) 0.4068(5) 0.0272(16) Uani 1 1 d . . . . .
C19 C -0.0721(6) 0.5420(2) 0.3645(5) 0.0282(16) Uani 1 1 d . . . . .
H19 H -0.145432 0.537066 0.323893 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0066(6) 0.5114(2) 0.3809(5) 0.0325(17) Uani 1 1 d . . . . .
H20 H -0.012799 0.485628 0.351662 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1144(7) 0.5183(3) 0.4402(5) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.168637 0.497209 0.452196 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1420(7) 0.5562(3) 0.4816(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.215634 0.561228 0.521773 0.049 Uiso 1 1 calc R . . . .
C23 C 0.0630(6) 0.5863(3) 0.4645(6) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.083313 0.612161 0.493123 0.045 Uiso 1 1 calc R . . . .
C24 C -0.1472(6) 0.6380(2) 0.4594(5) 0.0234(15) Uani 1 1 d . . . . .
C25 C -0.0848(6) 0.6428(2) 0.5600(5) 0.0260(15) Uani 1 1 d . . . . .
C26 C -0.0709(6) 0.6105(3) 0.6216(5) 0.0311(17) Uani 1 1 d . . . . .
H26 H -0.103073 0.584880 0.598789 0.037 Uiso 1 1 calc R . . . .
C27 C -0.0110(7) 0.6146(3) 0.7159(6) 0.043(2) Uani 1 1 d . . . . .
H27 H -0.001301 0.592002 0.757232 0.052 Uiso 1 1 calc R . . . .
C28 C 0.0342(7) 0.6520(3) 0.7487(6) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.075748 0.654933 0.813075 0.057 Uiso 1 1 calc R . . . .
C29 C 0.0202(8) 0.6850(3) 0.6899(7) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.050396 0.710739 0.713670 0.061 Uiso 1 1 calc R . . . .
C30 C -0.0383(7) 0.6805(3) 0.5958(6) 0.040(2) Uani 1 1 d . . . . .
H30 H -0.047192 0.703135 0.554848 0.048 Uiso 1 1 calc R . . . .
C31 C -0.2842(6) 0.6957(2) 0.4546(5) 0.0275(16) Uani 1 1 d . . . . .
C32 C -0.3357(7) 0.6888(3) 0.5216(5) 0.0383(19) Uani 1 1 d . . . . .
H32 H -0.336206 0.662316 0.546769 0.046 Uiso 1 1 calc R . . . .
C33 C -0.3873(8) 0.7210(4) 0.5523(6) 0.055(3) Uani 1 1 d . . . . .
H33 H -0.424509 0.716539 0.597887 0.067 Uiso 1 1 calc R . . . .
C34 C -0.3843(7) 0.7591(3) 0.5169(6) 0.048(2) Uani 1 1 d . . . . .
H34 H -0.419151 0.781093 0.538345 0.057 Uiso 1 1 calc R . . . .
C35 C -0.3313(7) 0.7661(3) 0.4503(6) 0.047(2) Uani 1 1 d . . . . .
H35 H -0.330250 0.792630 0.425514 0.056 Uiso 1 1 calc R . . . .
C36 C -0.2786(7) 0.7336(2) 0.4189(6) 0.0360(18) Uani 1 1 d . . . . .
H36 H -0.240109 0.737939 0.374138 0.043 Uiso 1 1 calc R . . . .
C37 C -0.2778(6) 0.6495(2) 0.3231(5) 0.0283(16) Uani 1 1 d . . . . .
C38 C -0.6792(7) 0.6912(3) 0.2503(6) 0.039(2) Uani 1 1 d . . . . .
H38A H -0.729207 0.668169 0.225642 0.059 Uiso 1 1 calc GR . . . .
H38B H -0.717087 0.716607 0.224966 0.059 Uiso 1 1 calc GR . . . .
H38C H -0.659183 0.691526 0.318935 0.059 Uiso 1 1 calc GR . . . .
C39 C -0.4832(6) 0.6346(2) -0.0541(5) 0.0297(16) Uani 1 1 d . . . . .
H39A H -0.448979 0.617135 -0.090795 0.045 Uiso 1 1 calc GR . . . .
H39B H -0.564290 0.635452 -0.084073 0.045 Uiso 1 1 calc GR . . . .
H39C H -0.466913 0.623602 0.009543 0.045 Uiso 1 1 calc GR . . . .
C40 C -0.2090(9) 0.7189(3) -0.1469(7) 0.052(3) Uani 1 1 d . . . . .
H40A H -0.260357 0.741176 -0.145562 0.078 Uiso 1 1 calc GR . . . .
H40B H -0.201452 0.716740 -0.209961 0.078 Uiso 1 1 calc GR . . . .
H40C H -0.135574 0.724437 -0.101517 0.078 Uiso 1 1 calc GR . . . .
C41 C -0.2824(7) 0.5076(2) -0.2605(5) 0.0361(19) Uani 1 1 d . . . . .
H41A H -0.306646 0.481308 -0.242917 0.054 Uiso 1 1 calc GR . . . .
H41B H -0.212642 0.504075 -0.276057 0.054 Uiso 1 1 calc GR . . . .
H41C H -0.340272 0.518441 -0.315231 0.054 Uiso 1 1 calc GR . . . .
C43 C -0.3515(5) 0.5374(2) 0.1866(5) 0.0242(15) Uani 1 1 d . . . . .
C44 C -0.4054(6) 0.5514(2) 0.2564(5) 0.0283(16) Uani 1 1 d . . . . .
C45 C -0.5013(6) 0.5748(2) 0.2280(6) 0.0365(19) Uani 1 1 d . . . . .
H45 H -0.529107 0.583965 0.164930 0.044 Uiso 1 1 calc R . . . .
C46 C -0.5572(8) 0.5848(3) 0.2929(8) 0.052(3) Uani 1 1 d . . . . .
H46 H -0.623501 0.600696 0.273295 0.062 Uiso 1 1 calc R . . . .
C47 C -0.5172(9) 0.5719(3) 0.3847(8) 0.061(3) Uani 1 1 d . . . . .
H47 H -0.554982 0.579092 0.428489 0.073 Uiso 1 1 calc R . . . .
C48 C -0.4230(9) 0.5488(3) 0.4117(7) 0.057(3) Uani 1 1 d . . . . .
H48 H -0.395299 0.539701 0.474867 0.068 Uiso 1 1 calc R . . . .
C49 C -0.3668(7) 0.5383(3) 0.3487(5) 0.040(2) Uani 1 1 d . . . . .
H49 H -0.301329 0.522075 0.368930 0.048 Uiso 1 1 calc R . . . .
C50 C -0.3247(5) 0.4984(2) 0.1709(4) 0.0216(14) Uani 1 1 d . . . . .
C51 C -0.3398(6) 0.4605(2) 0.2179(5) 0.0251(15) Uani 1 1 d . . . . .
C52 C -0.4428(6) 0.4542(3) 0.2348(5) 0.0311(17) Uani 1 1 d . . . . .
H52 H -0.501332 0.473503 0.213364 0.037 Uiso 1 1 calc R . . . .
C53 C -0.4588(7) 0.4199(3) 0.2824(6) 0.039(2) Uani 1 1 d . . . . .
H53 H -0.528306 0.416187 0.294223 0.046 Uiso 1 1 calc R . . . .
C54 C -0.3762(7) 0.3910(3) 0.3132(5) 0.039(2) Uani 1 1 d . . . . .
H54 H -0.388225 0.367696 0.346264 0.047 Uiso 1 1 calc R . . . .
C55 C -0.2751(7) 0.3965(3) 0.2951(5) 0.0360(19) Uani 1 1 d . . . . .
H55 H -0.218726 0.376240 0.313497 0.043 Uiso 1 1 calc R . . . .
C56 C -0.2561(6) 0.4317(3) 0.2500(5) 0.0312(17) Uani 1 1 d . . . . .
H56 H -0.185180 0.435914 0.241232 0.037 Uiso 1 1 calc R . . . .
C57 C -0.2262(6) 0.4672(2) 0.0638(5) 0.0254(15) Uani 1 1 d . . . . .
C58 C -0.2854(7) 0.4326(2) 0.0264(5) 0.0321(17) Uani 1 1 d . . . . .
H58 H -0.362832 0.430100 0.019381 0.039 Uiso 1 1 calc R . . . .
C59 C -0.2264(9) 0.4016(3) -0.0008(6) 0.049(2) Uani 1 1 d . . . . .
H59 H -0.263740 0.376949 -0.024884 0.059 Uiso 1 1 calc R . . . .
C60 C -0.1144(10) 0.4059(3) 0.0067(7) 0.055(3) Uani 1 1 d . . . . .
H60 H -0.076048 0.384649 -0.013527 0.066 Uiso 1 1 calc R . . . .
C61 C -0.0584(8) 0.4411(3) 0.0434(6) 0.049(3) Uani 1 1 d . . . . .
H61 H 0.018296 0.444056 0.048077 0.059 Uiso 1 1 calc R . . . .
C62 C -0.1133(7) 0.4721(3) 0.0735(5) 0.0350(18) Uani 1 1 d . . . . .
H62 H -0.074806 0.496179 0.100128 0.042 Uiso 1 1 calc R . . . .
C63 C -0.2891(6) 0.5396(2) 0.0653(5) 0.0232(15) Uani 1 1 d . . . . .
C64 C -0.2201(13) 0.7717(4) 0.0522(13) 0.101(4) Uani 1 1 d . U . . .
C65 C -0.2726(12) 0.8143(3) 0.0071(12) 0.104(4) Uani 1 1 d . U . . .
H65A H -0.342395 0.809301 -0.043315 0.156 Uiso 1 1 calc GR . . . .
H65B H -0.219457 0.828290 -0.018446 0.156 Uiso 1 1 calc GR . . . .
H65C H -0.287849 0.831257 0.055584 0.156 Uiso 1 1 calc GR . . . .
C66 C -0.0077(6) 0.5995(3) 0.2081(5) 0.0299(17) Uani 1 1 d . . . . .
C67 C 0.1147(7) 0.5913(3) 0.2344(7) 0.049(2) Uani 1 1 d . . . . .
H67A H 0.155515 0.617072 0.241637 0.073 Uiso 1 1 calc GR . . . .
H67B H 0.130736 0.575031 0.185179 0.073 Uiso 1 1 calc GR . . . .
H67C H 0.138418 0.576255 0.293823 0.073 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 3.1318(14) . ?
Ni1 O1 2.036(5) . ?
Ni1 O2 2.042(5) . ?
Ni1 O3 2.047(6) . ?
Ni1 O5 2.105(6) . ?
Ni1 N5 2.106(6) . ?
Ni1 N6 2.101(6) . ?
Ni2 O1 2.050(5) . ?
Ni2 O2 2.006(5) . ?
Ni2 O6 2.171(5) . ?
Ni2 O7 2.137(5) . ?
Ni2 N1 2.089(6) . ?
Ni2 N3 2.153(6) . ?
O1 C1 1.337(8) . ?
O2 C12 1.310(8) . ?
O3 C64 1.262(14) . ?
O4 C64 1.55(3) . ?
O4A C64 1.083(18) . ?
O6 C66 1.286(9) . ?
O7 C66 1.247(9) . ?
N1 C17 1.398(9) . ?
N1 C37 1.316(9) . ?
N2 C24 1.389(9) . ?
N2 C31 1.454(9) . ?
N2 C37 1.374(9) . ?
N3 C43 1.407(9) . ?
N3 C63 1.347(9) . ?
N4 C50 1.399(8) . ?
N4 C57 1.456(8) . ?
N4 C63 1.355(9) . ?
N5 C7 1.478(9) . ?
N5 C8 1.486(9) . ?
N5 C39 1.478(9) . ?
N6 C9 1.490(11) . ?
N6 C10 1.505(10) . ?
N6 C40 1.484(9) . ?
C1 C2 1.411(10) . ?
C1 C6 1.423(10) . ?
C2 C3 1.387(10) . ?
C2 C37 1.481(10) . ?
C3 C4 1.378(11) . ?
C4 C5 1.386(11) . ?
C4 C38 1.508(10) . ?
C5 C6 1.392(10) . ?
C6 C7 1.497(10) . ?
C8 C9 1.516(11) . ?
C10 C11 1.487(10) . ?
C11 C12 1.421(9) . ?
C11 C16 1.382(10) . ?
C12 C13 1.431(9) . ?
C13 C14 1.409(9) . ?
C13 C63 1.473(9) . ?
C14 C15 1.381(9) . ?
C15 C16 1.393(10) . ?
C15 C41 1.499(10) . ?
C17 C18 1.468(10) . ?
C17 C24 1.376(10) . ?
C18 C19 1.405(10) . ?
C18 C23 1.390(10) . ?
C19 C20 1.380(10) . ?
C20 C21 1.391(11) . ?
C21 C22 1.388(12) . ?
C22 C23 1.371(12) . ?
C24 C25 1.478(9) . ?
C25 C26 1.384(11) . ?
C25 C30 1.402(11) . ?
C26 C27 1.389(11) . ?
C27 C28 1.380(13) . ?
C28 C29 1.376(14) . ?
C29 C30 1.383(12) . ?
C31 C32 1.368(11) . ?
C31 C36 1.365(11) . ?
C32 C33 1.392(12) . ?
C33 C34 1.366(15) . ?
C34 C35 1.378(14) . ?
C35 C36 1.411(11) . ?
C43 C44 1.482(9) . ?
C43 C50 1.364(10) . ?
C44 C45 1.381(11) . ?
C44 C49 1.386(11) . ?
C45 C46 1.402(11) . ?
C46 C47 1.377(15) . ?
C47 C48 1.360(15) . ?
C48 C49 1.384(12) . ?
C50 C51 1.472(10) . ?
C51 C52 1.407(10) . ?
C51 C56 1.388(10) . ?
C52 C53 1.381(11) . ?
C53 C54 1.378(12) . ?
C54 C55 1.389(11) . ?
C55 C56 1.396(11) . ?
C57 C58 1.380(11) . ?
C57 C62 1.390(11) . ?
C58 C59 1.393(12) . ?
C59 C60 1.385(15) . ?
C60 C61 1.377(15) . ?
C61 C62 1.381(12) . ?
C64 C65 1.60(2) . ?
C66 C67 1.490(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Ni2 40.13(14) . . ?
O1 Ni1 O2 77.84(19) . . ?
O1 Ni1 O3 98.2(2) . . ?
O1 Ni1 O5 94.8(2) . . ?
O1 Ni1 N5 88.6(2) . . ?
O1 Ni1 N6 166.2(2) . . ?
O2 Ni1 Ni2 38.92(13) . . ?
O2 Ni1 O3 170.6(3) . . ?
O2 Ni1 O5 84.9(2) . . ?
O2 Ni1 N5 100.7(2) . . ?
O2 Ni1 N6 91.6(2) . . ?
O3 Ni1 Ni2 135.0(2) . . ?
O3 Ni1 O5 87.0(3) . . ?
O3 Ni1 N5 87.6(3) . . ?
O3 Ni1 N6 93.6(3) . . ?
O5 Ni1 Ni2 82.26(17) . . ?
O5 Ni1 N5 174.0(2) . . ?
N5 Ni1 Ni2 103.49(16) . . ?
N6 Ni1 Ni2 130.40(18) . . ?
N6 Ni1 O5 93.0(2) . . ?
N6 Ni1 N5 84.7(2) . . ?
O1 Ni2 Ni1 39.80(14) . . ?
O1 Ni2 O6 96.5(2) . . ?
O1 Ni2 O7 154.1(2) . . ?
O1 Ni2 N1 87.7(2) . . ?
O1 Ni2 N3 112.2(2) . . ?
O2 Ni2 Ni1 39.75(14) . . ?
O2 Ni2 O1 78.3(2) . . ?
O2 Ni2 O6 90.2(2) . . ?
O2 Ni2 O7 88.2(2) . . ?
O2 Ni2 N1 165.6(2) . . ?
O2 Ni2 N3 87.0(2) . . ?
O6 Ni2 Ni1 86.76(16) . . ?
O7 Ni2 Ni1 120.27(14) . . ?
O7 Ni2 O6 61.1(2) . . ?
O7 Ni2 N3 88.8(2) . . ?
N1 Ni2 Ni1 125.88(17) . . ?
N1 Ni2 O6 88.2(2) . . ?
N1 Ni2 O7 103.5(2) . . ?
N1 Ni2 N3 101.4(2) . . ?
N3 Ni2 Ni1 109.18(16) . . ?
N3 Ni2 O6 149.9(2) . . ?
Ni1 O1 Ni2 100.1(2) . . ?
C1 O1 Ni1 127.1(4) . . ?
C1 O1 Ni2 118.8(4) . . ?
Ni2 O2 Ni1 101.3(2) . . ?
C12 O2 Ni1 126.3(4) . . ?
C12 O2 Ni2 128.4(5) . . ?
C64 O3 Ni1 132.3(9) . . ?
C66 O6 Ni2 88.3(4) . . ?
C66 O7 Ni2 90.9(5) . . ?
C17 N1 Ni2 130.2(5) . . ?
C37 N1 Ni2 117.0(5) . . ?
C37 N1 C17 107.2(6) . . ?
C24 N2 C31 127.5(6) . . ?
C37 N2 C24 107.2(6) . . ?
C37 N2 C31 125.0(6) . . ?
C43 N3 Ni2 120.1(4) . . ?
C63 N3 Ni2 108.6(4) . . ?
C63 N3 C43 105.3(6) . . ?
C50 N4 C57 124.3(6) . . ?
C63 N4 C50 108.2(6) . . ?
C63 N4 C57 126.5(6) . . ?
C7 N5 Ni1 108.4(5) . . ?
C7 N5 C8 109.3(6) . . ?
C8 N5 Ni1 103.3(5) . . ?
C39 N5 Ni1 115.6(4) . . ?
C39 N5 C7 109.0(6) . . ?
C39 N5 C8 110.9(6) . . ?
C9 N6 Ni1 107.4(4) . . ?
C9 N6 C10 110.7(6) . . ?
C10 N6 Ni1 109.4(5) . . ?
C40 N6 Ni1 111.7(5) . . ?
C40 N6 C9 109.9(7) . . ?
C40 N6 C10 107.7(6) . . ?
O1 C1 C2 118.4(6) . . ?
O1 C1 C6 123.2(7) . . ?
C2 C1 C6 118.5(7) . . ?
C1 C2 C37 119.0(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 C37 120.8(7) . . ?
C4 C3 C2 122.5(7) . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 C38 121.9(8) . . ?
C5 C4 C38 121.3(7) . . ?
C4 C5 C6 124.1(7) . . ?
C1 C6 C7 124.3(7) . . ?
C5 C6 C1 118.0(7) . . ?
C5 C6 C7 117.7(7) . . ?
N5 C7 C6 115.1(6) . . ?
N5 C8 C9 109.5(6) . . ?
N6 C9 C8 109.3(7) . . ?
C11 C10 N6 114.7(6) . . ?
C12 C11 C10 120.4(7) . . ?
C16 C11 C10 119.4(6) . . ?
C16 C11 C12 120.2(6) . . ?
O2 C12 C11 119.4(6) . . ?
O2 C12 C13 122.4(6) . . ?
C11 C12 C13 118.2(6) . . ?
C12 C13 C63 121.5(6) . . ?
C14 C13 C12 118.2(6) . . ?
C14 C13 C63 120.1(6) . . ?
C15 C14 C13 123.5(7) . . ?
C14 C15 C16 117.0(6) . . ?
C14 C15 C41 122.5(7) . . ?
C16 C15 C41 120.5(6) . . ?
C11 C16 C15 122.8(6) . . ?
N1 C17 C18 125.4(6) . . ?
C24 C17 N1 108.5(6) . . ?
C24 C17 C18 126.2(7) . . ?
C19 C18 C17 120.7(6) . . ?
C23 C18 C17 122.2(7) . . ?
C23 C18 C19 117.1(7) . . ?
C20 C19 C18 121.4(7) . . ?
C19 C20 C21 119.9(8) . . ?
C22 C21 C20 119.5(8) . . ?
C23 C22 C21 119.9(8) . . ?
C22 C23 C18 122.3(8) . . ?
N2 C24 C25 122.0(6) . . ?
C17 C24 N2 106.4(6) . . ?
C17 C24 C25 131.6(7) . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 C30 118.1(7) . . ?
C30 C25 C24 120.9(7) . . ?
C25 C26 C27 121.4(8) . . ?
C28 C27 C26 119.0(8) . . ?
C29 C28 C27 121.2(8) . . ?
C28 C29 C30 119.3(9) . . ?
C29 C30 C25 121.0(8) . . ?
C32 C31 N2 119.7(7) . . ?
C36 C31 N2 118.0(7) . . ?
C36 C31 C32 122.1(7) . . ?
C31 C32 C33 119.2(9) . . ?
C34 C33 C32 119.9(9) . . ?
C33 C34 C35 120.7(8) . . ?
C34 C35 C36 119.7(9) . . ?
C31 C36 C35 118.3(8) . . ?
N1 C37 N2 110.6(6) . . ?
N1 C37 C2 127.2(6) . . ?
N2 C37 C2 122.1(6) . . ?
N3 C43 C44 122.7(7) . . ?
C50 C43 N3 110.0(6) . . ?
C50 C43 C44 127.2(7) . . ?
C45 C44 C43 120.0(7) . . ?
C45 C44 C49 119.0(7) . . ?
C49 C44 C43 120.8(7) . . ?
C44 C45 C46 119.5(9) . . ?
C47 C46 C45 120.8(9) . . ?
C48 C47 C46 119.2(8) . . ?
C47 C48 C49 121.0(10) . . ?
C48 C49 C44 120.5(9) . . ?
N4 C50 C51 124.6(6) . . ?
C43 C50 N4 105.7(6) . . ?
C43 C50 C51 129.6(6) . . ?
C52 C51 C50 118.2(7) . . ?
C56 C51 C50 123.2(6) . . ?
C56 C51 C52 118.5(7) . . ?
C53 C52 C51 120.1(7) . . ?
C54 C53 C52 121.4(7) . . ?
C53 C54 C55 119.0(8) . . ?
C54 C55 C56 120.3(8) . . ?
C51 C56 C55 120.6(7) . . ?
C58 C57 N4 119.2(6) . . ?
C58 C57 C62 122.8(7) . . ?
C62 C57 N4 118.0(7) . . ?
C57 C58 C59 117.0(8) . . ?
C60 C59 C58 121.3(9) . . ?
C61 C60 C59 120.0(8) . . ?
C60 C61 C62 120.4(9) . . ?
C61 C62 C57 118.5(9) . . ?
N3 C63 N4 110.8(6) . . ?
N3 C63 C13 125.3(6) . . ?
N4 C63 C13 123.8(6) . . ?
O3 C64 O4 119.3(13) . . ?
O3 C64 C65 110.0(14) . . ?
O4 C64 C65 130.2(12) . . ?
O4A C64 O3 135.3(15) . . ?
O4A C64 C65 112.8(13) . . ?
O6 C66 C67 119.1(7) . . ?
O7 C66 O6 119.7(7) . . ?
O7 C66 C67 121.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -176.8(5) . . . . ?
Ni1 O1 C1 C6 3.6(9) . . . . ?
Ni1 O2 C12 C11 38.3(8) . . . . ?
Ni1 O2 C12 C13 -141.7(5) . . . . ?
Ni1 O3 C64 O4 -22.2(19) . . . . ?
Ni1 O3 C64 O4A 3(3) . . . . ?
Ni1 O3 C64 C65 165.5(7) . . . . ?
Ni1 N5 C7 C6 -66.3(7) . . . . ?
Ni1 N5 C8 C9 48.8(7) . . . . ?
Ni1 N6 C9 C8 32.5(7) . . . . ?
Ni1 N6 C10 C11 63.9(7) . . . . ?
Ni2 O1 C1 C2 51.4(7) . . . . ?
Ni2 O1 C1 C6 -128.2(6) . . . . ?
Ni2 O2 C12 C11 -168.5(5) . . . . ?
Ni2 O2 C12 C13 11.5(9) . . . . ?
Ni2 O6 C66 O7 0.4(7) . . . . ?
Ni2 O6 C66 C67 -178.0(7) . . . . ?
Ni2 O7 C66 O6 -0.4(7) . . . . ?
Ni2 O7 C66 C67 178.0(7) . . . . ?
Ni2 N1 C17 C18 -30.1(10) . . . . ?
Ni2 N1 C17 C24 151.3(5) . . . . ?
Ni2 N1 C37 N2 -155.5(5) . . . . ?
Ni2 N1 C37 C2 28.3(10) . . . . ?
Ni2 N3 C43 C44 62.8(8) . . . . ?
Ni2 N3 C43 C50 -121.0(5) . . . . ?
Ni2 N3 C63 N4 127.4(5) . . . . ?
Ni2 N3 C63 C13 -57.0(7) . . . . ?
O1 C1 C2 C3 180.0(6) . . . . ?
O1 C1 C2 C37 -1.4(10) . . . . ?
O1 C1 C6 C5 178.8(6) . . . . ?
O1 C1 C6 C7 -3.1(11) . . . . ?
O2 C12 C13 C14 177.3(6) . . . . ?
O2 C12 C13 C63 2.9(10) . . . . ?
N1 C17 C18 C19 -40.0(11) . . . . ?
N1 C17 C18 C23 142.0(8) . . . . ?
N1 C17 C24 N2 0.5(8) . . . . ?
N1 C17 C24 C25 -179.6(7) . . . . ?
N2 C24 C25 C26 122.7(8) . . . . ?
N2 C24 C25 C30 -57.0(10) . . . . ?
N2 C31 C32 C33 -173.9(7) . . . . ?
N2 C31 C36 C35 173.8(6) . . . . ?
N3 C43 C44 C45 49.5(10) . . . . ?
N3 C43 C44 C49 -136.5(8) . . . . ?
N3 C43 C50 N4 -0.4(7) . . . . ?
N3 C43 C50 C51 -176.8(6) . . . . ?
N4 C50 C51 C52 -131.0(7) . . . . ?
N4 C50 C51 C56 51.9(10) . . . . ?
N4 C57 C58 C59 -179.5(6) . . . . ?
N4 C57 C62 C61 -178.8(6) . . . . ?
N5 C8 C9 N6 -56.6(8) . . . . ?
N6 C10 C11 C12 -60.1(9) . . . . ?
N6 C10 C11 C16 121.6(7) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C1 C2 C37 N1 -44.8(11) . . . . ?
C1 C2 C37 N2 139.5(7) . . . . ?
C1 C6 C7 N5 39.9(10) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
C2 C1 C6 C7 177.4(7) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C2 C3 C4 C38 176.3(7) . . . . ?
C3 C2 C37 N1 133.9(8) . . . . ?
C3 C2 C37 N2 -41.9(10) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 C1 1.0(11) . . . . ?
C4 C5 C6 C7 -177.3(7) . . . . ?
C5 C6 C7 N5 -141.9(7) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C1 C2 C37 178.2(6) . . . . ?
C7 N5 C8 C9 164.0(7) . . . . ?
C8 N5 C7 C6 -178.2(7) . . . . ?
C9 N6 C10 C11 -54.3(8) . . . . ?
C10 N6 C9 C8 151.9(6) . . . . ?
C10 C11 C12 O2 2.9(10) . . . . ?
C10 C11 C12 C13 -177.1(6) . . . . ?
C10 C11 C16 C15 178.3(7) . . . . ?
C11 C12 C13 C14 -2.6(9) . . . . ?
C11 C12 C13 C63 -177.0(6) . . . . ?
C12 C11 C16 C15 -0.1(11) . . . . ?
C12 C13 C14 C15 3.1(10) . . . . ?
C12 C13 C63 N3 27.3(10) . . . . ?
C12 C13 C63 N4 -157.7(6) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C13 C14 C15 C41 -179.8(7) . . . . ?
C14 C13 C63 N3 -147.0(7) . . . . ?
C14 C13 C63 N4 28.0(10) . . . . ?
C14 C15 C16 C11 0.3(10) . . . . ?
C16 C11 C12 O2 -178.7(6) . . . . ?
C16 C11 C12 C13 1.3(10) . . . . ?
C17 N1 C37 N2 0.9(8) . . . . ?
C17 N1 C37 C2 -175.2(7) . . . . ?
C17 C18 C19 C20 -177.1(7) . . . . ?
C17 C18 C23 C22 176.9(8) . . . . ?
C17 C24 C25 C26 -57.2(11) . . . . ?
C17 C24 C25 C30 123.1(9) . . . . ?
C18 C17 C24 N2 -178.1(7) . . . . ?
C18 C17 C24 C25 1.8(13) . . . . ?
C18 C19 C20 C21 -0.1(12) . . . . ?
C19 C18 C23 C22 -1.1(12) . . . . ?
C19 C20 C21 C22 -0.7(12) . . . . ?
C20 C21 C22 C23 0.6(13) . . . . ?
C21 C22 C23 C18 0.4(13) . . . . ?
C23 C18 C19 C20 0.9(11) . . . . ?
C24 N2 C31 C32 -70.6(10) . . . . ?
C24 N2 C31 C36 113.2(8) . . . . ?
C24 N2 C37 N1 -0.6(8) . . . . ?
C24 N2 C37 C2 175.8(7) . . . . ?
C24 C17 C18 C19 138.4(8) . . . . ?
C24 C17 C18 C23 -39.6(12) . . . . ?
C24 C25 C26 C27 179.0(7) . . . . ?
C24 C25 C30 C29 -179.9(8) . . . . ?
C25 C26 C27 C28 0.8(11) . . . . ?
C26 C25 C30 C29 0.3(12) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
C27 C28 C29 C30 -1.3(14) . . . . ?
C28 C29 C30 C25 0.9(14) . . . . ?
C30 C25 C26 C27 -1.2(11) . . . . ?
C31 N2 C24 C17 -174.8(7) . . . . ?
C31 N2 C24 C25 5.3(11) . . . . ?
C31 N2 C37 N1 174.4(6) . . . . ?
C31 N2 C37 C2 -9.2(11) . . . . ?
C31 C32 C33 C34 -1.2(13) . . . . ?
C32 C31 C36 C35 -2.3(12) . . . . ?
C32 C33 C34 C35 0.4(14) . . . . ?
C33 C34 C35 C36 -0.6(13) . . . . ?
C34 C35 C36 C31 1.5(12) . . . . ?
C36 C31 C32 C33 2.1(12) . . . . ?
C37 N1 C17 C18 177.8(7) . . . . ?
C37 N1 C17 C24 -0.9(8) . . . . ?
C37 N2 C24 C17 0.0(8) . . . . ?
C37 N2 C24 C25 -179.9(6) . . . . ?
C37 N2 C31 C32 115.5(8) . . . . ?
C37 N2 C31 C36 -60.7(10) . . . . ?
C37 C2 C3 C4 -177.0(7) . . . . ?
C38 C4 C5 C6 -177.6(7) . . . . ?
C39 N5 C7 C6 60.4(8) . . . . ?
C39 N5 C8 C9 -75.7(8) . . . . ?
C40 N6 C9 C8 -89.3(8) . . . . ?
C40 N6 C10 C11 -174.5(7) . . . . ?
C41 C15 C16 C11 178.3(7) . . . . ?
C43 N3 C63 N4 -2.4(7) . . . . ?
C43 N3 C63 C13 173.2(6) . . . . ?
C43 C44 C45 C46 174.3(7) . . . . ?
C43 C44 C49 C48 -174.6(8) . . . . ?
C43 C50 C51 C52 44.8(10) . . . . ?
C43 C50 C51 C56 -132.3(8) . . . . ?
C44 C43 C50 N4 175.6(6) . . . . ?
C44 C43 C50 C51 -0.8(12) . . . . ?
C44 C45 C46 C47 0.5(13) . . . . ?
C45 C44 C49 C48 -0.5(13) . . . . ?
C45 C46 C47 C48 -0.8(14) . . . . ?
C46 C47 C48 C49 0.4(16) . . . . ?
C47 C48 C49 C44 0.3(15) . . . . ?
C49 C44 C45 C46 0.2(12) . . . . ?
C50 N4 C57 C58 68.4(9) . . . . ?
C50 N4 C57 C62 -112.2(7) . . . . ?
C50 N4 C63 N3 2.2(7) . . . . ?
C50 N4 C63 C13 -173.4(6) . . . . ?
C50 C43 C44 C45 -126.0(8) . . . . ?
C50 C43 C44 C49 48.1(11) . . . . ?
C50 C51 C52 C53 -177.1(7) . . . . ?
C50 C51 C56 C55 179.3(7) . . . . ?
C51 C52 C53 C54 -1.0(12) . . . . ?
C52 C51 C56 C55 2.2(11) . . . . ?
C52 C53 C54 C55 -0.5(13) . . . . ?
C53 C54 C55 C56 2.8(12) . . . . ?
C54 C55 C56 C51 -3.7(12) . . . . ?
C56 C51 C52 C53 0.1(11) . . . . ?
C57 N4 C50 C43 168.1(6) . . . . ?
C57 N4 C50 C51 -15.3(10) . . . . ?
C57 N4 C63 N3 -166.6(6) . . . . ?
C57 N4 C63 C13 17.8(10) . . . . ?
C57 C58 C59 C60 -2.1(12) . . . . ?
C58 C57 C62 C61 0.6(11) . . . . ?
C58 C59 C60 C61 1.4(13) . . . . ?
C59 C60 C61 C62 0.4(13) . . . . ?
C60 C61 C62 C57 -1.4(12) . . . . ?
C62 C57 C58 C59 1.1(11) . . . . ?
C63 N3 C43 C44 -174.5(6) . . . . ?
C63 N3 C43 C50 1.7(7) . . . . ?
C63 N4 C50 C43 -1.1(7) . . . . ?
C63 N4 C50 C51 175.6(6) . . . . ?
C63 N4 C57 C58 -124.5(7) . . . . ?
C63 N4 C57 C62 54.9(9) . . . . ?
C63 C13 C14 C15 177.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hpmi_niba
_database_code_depnum_ccdc_archive 'CCDC 2293159'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H66 N6 Ni2 O7'
_chemical_formula_sum            'C76 H66 N6 Ni2 O7'
_chemical_formula_weight         1292.76
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4235(18)
_cell_length_b                   16.341(2)
_cell_length_c                   17.149(2)
_cell_angle_alpha                78.062(4)
_cell_angle_beta                 78.226(4)
_cell_angle_gamma                73.085(5)
_cell_volume                     3738.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0570 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8942.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0301
_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       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50724
_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         2.540
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10612
_reflns_number_total             13112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13112
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.044
_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)+(0.0538P)²+2.9704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_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
2. Rigid bond restraints
 Ni2, O6
 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
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.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), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.16966(2) 0.51860(2) 0.27256(2) 0.02390(9) Uani 1 1 d . . . . .
Ni2 Ni 0.31270(2) 0.35494(2) 0.35395(2) 0.02189(8) Uani 1 1 d . U . . .
O1 O 0.29753(11) 0.42978(10) 0.24437(9) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.20550(11) 0.45777(10) 0.38418(9) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.13065(13) 0.55915(12) 0.15945(10) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.13311(18) 0.43072(16) 0.12854(14) 0.0588(6) Uani 1 1 d . . . . .
O5 O 0.08298(14) 0.43184(13) 0.28688(14) 0.0349(4) Uani 1 1 d . . . . .
H5A H 0.101(3) 0.420(2) 0.239(2) 0.056(11) Uiso 1 1 d . . . . .
H5B H 0.110(3) 0.387(3) 0.313(2) 0.069(13) Uiso 1 1 d . . . . .
O6 O 0.20211(13) 0.28540(11) 0.35888(11) 0.0346(4) Uani 1 1 d . U . . .
O7 O 0.25852(13) 0.28445(11) 0.46816(10) 0.0327(4) Uani 1 1 d . U . . .
N1 N 0.41281(14) 0.26146(12) 0.29224(11) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.48733(15) 0.21269(12) 0.17830(12) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.40631(14) 0.39120(12) 0.41536(11) 0.0232(4) Uani 1 1 d . . . . .
N4 N 0.41204(13) 0.37161(12) 0.54618(11) 0.0221(4) Uani 1 1 d . . . . .
N5 N 0.24803(14) 0.61409(12) 0.24585(11) 0.0242(4) Uani 1 1 d . . . . .
N6 N 0.05438(14) 0.61444(13) 0.32445(12) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.37664(16) 0.44323(14) 0.19390(13) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.45556(16) 0.37152(14) 0.17527(13) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.54040(17) 0.38289(15) 0.12319(13) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.591450 0.333397 0.110760 0.029 Uiso 1 1 calc R . . . .
C4 C 0.55201(17) 0.46471(15) 0.08912(13) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.47427(17) 0.53491(15) 0.10700(13) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.480722 0.591388 0.083671 0.030 Uiso 1 1 calc R . . . .
C6 C 0.38744(17) 0.52715(14) 0.15717(13) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.30680(18) 0.60926(14) 0.16491(14) 0.0274(5) Uani 1 1 d . . . . .
H7A H 0.336483 0.658955 0.149424 0.033 Uiso 1 1 calc R . . . .
H7B H 0.262150 0.615630 0.125941 0.033 Uiso 1 1 calc R . . . .
C8 C 0.16897(18) 0.69626(15) 0.24263(15) 0.0311(5) Uani 1 1 d . . . . .
H8A H 0.139244 0.706032 0.193206 0.037 Uiso 1 1 calc R . . . .
H8B H 0.197024 0.745366 0.240555 0.037 Uiso 1 1 calc R . . . .
C9 C 0.09085(18) 0.69205(15) 0.31631(15) 0.0308(5) Uani 1 1 d . . . . .
H9A H 0.118614 0.689899 0.365166 0.037 Uiso 1 1 calc R . . . .
H9B H 0.035735 0.744760 0.311323 0.037 Uiso 1 1 calc R . . . .
C10 C 0.02467(17) 0.57921(16) 0.41064(14) 0.0272(5) Uani 1 1 d . . . . .
H10A H 0.006193 0.524902 0.412766 0.033 Uiso 1 1 calc R . . . .
H10B H -0.034155 0.621213 0.433395 0.033 Uiso 1 1 calc R . . . .
C11 C 0.10302(17) 0.56096(15) 0.46257(14) 0.0241(5) Uani 1 1 d . . . . .
C12 C 0.19183(16) 0.49677(14) 0.44755(13) 0.0225(5) Uani 1 1 d . . . . .
C13 C 0.26257(16) 0.47869(14) 0.49919(13) 0.0218(5) Uani 1 1 d . . . . .
C14 C 0.24287(17) 0.52796(14) 0.56179(14) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.291560 0.517702 0.595066 0.030 Uiso 1 1 calc R . . . .
C15 C 0.15657(17) 0.59025(15) 0.57720(14) 0.0263(5) Uani 1 1 d . . . . .
C16 C 0.08682(17) 0.60578(15) 0.52660(14) 0.0269(5) Uani 1 1 d . . . . .
H16 H 0.026538 0.648239 0.536255 0.032 Uiso 1 1 calc R . . . .
C17 C 0.42911(17) 0.17161(14) 0.30544(14) 0.0256(5) Uani 1 1 d . . . . .
C18 C 0.40124(17) 0.11981(14) 0.38326(14) 0.0262(5) Uani 1 1 d . . . . .
C19 C 0.41919(18) 0.13537(15) 0.45459(15) 0.0281(5) Uani 1 1 d . . . . .
H19 H 0.447552 0.181371 0.453472 0.034 Uiso 1 1 calc R . . . .
C20 C 0.39630(19) 0.08472(16) 0.52733(15) 0.0339(6) Uani 1 1 d . . . . .
H20 H 0.408952 0.095988 0.575781 0.041 Uiso 1 1 calc R . . . .
C21 C 0.3548(2) 0.01744(16) 0.52942(16) 0.0353(6) Uani 1 1 d . . . . .
H21 H 0.339686 -0.017704 0.579297 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3357(2) 0.00158(16) 0.45969(16) 0.0352(6) Uani 1 1 d . . . . .
H22 H 0.306621 -0.044147 0.461459 0.042 Uiso 1 1 calc R . . . .
C23 C 0.35859(19) 0.05207(15) 0.38646(16) 0.0321(6) Uani 1 1 d . . . . .
H23 H 0.345290 0.040650 0.338315 0.038 Uiso 1 1 calc R . . . .
C24 C 0.47511(19) 0.14085(15) 0.23496(14) 0.0282(5) Uani 1 1 d . . . . .
C25 C 0.5092(2) 0.05229(15) 0.21457(15) 0.0322(6) Uani 1 1 d . . . . .
C26 C 0.5786(2) -0.01029(16) 0.25539(16) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.603867 0.003833 0.296452 0.046 Uiso 1 1 calc R . . . .
C27 C 0.6111(2) -0.09364(18) 0.23606(19) 0.0498(8) Uani 1 1 d . . . . .
H27 H 0.658215 -0.136400 0.264322 0.060 Uiso 1 1 calc R . . . .
C28 C 0.5758(3) -0.11434(19) 0.1768(2) 0.0562(9) Uani 1 1 d . . . . .
H28 H 0.598187 -0.171400 0.163975 0.067 Uiso 1 1 calc R . . . .
C29 C 0.5076(3) -0.0524(2) 0.1354(2) 0.0573(9) Uani 1 1 d . . . . .
H29 H 0.484093 -0.066795 0.093485 0.069 Uiso 1 1 calc R . . . .
C30 C 0.4730(2) 0.03083(18) 0.15471(18) 0.0445(7) Uani 1 1 d . . . . .
H30 H 0.424779 0.072833 0.127010 0.053 Uiso 1 1 calc R . . . .
C31 C 0.5241(2) 0.20974(15) 0.09411(15) 0.0336(6) Uani 1 1 d . . . . .
C32 C 0.6208(2) 0.16827(18) 0.07107(18) 0.0473(7) Uani 1 1 d . . . . .
H32 H 0.663901 0.144079 0.109859 0.057 Uiso 1 1 calc R . . . .
C33 C 0.6543(3) 0.1625(2) -0.0107(2) 0.0674(11) Uani 1 1 d . . . . .
H33 H 0.720658 0.134025 -0.027880 0.081 Uiso 1 1 calc R . . . .
C34 C 0.5912(4) 0.1978(2) -0.0657(2) 0.0711(13) Uani 1 1 d . . . . .
H34 H 0.613963 0.193304 -0.121104 0.085 Uiso 1 1 calc R . . . .
C35 C 0.4959(4) 0.2394(2) -0.04196(19) 0.0619(11) Uani 1 1 d . . . . .
H35 H 0.453227 0.264347 -0.081023 0.074 Uiso 1 1 calc R . . . .
C36 C 0.4604(3) 0.24580(17) 0.03910(16) 0.0435(7) Uani 1 1 d . . . . .
H36 H 0.393940 0.274318 0.055906 0.052 Uiso 1 1 calc R . . . .
C37 C 0.44930(17) 0.28425(14) 0.21538(13) 0.0232(5) Uani 1 1 d . . . . .
C38 C 0.64645(18) 0.47774(17) 0.03824(15) 0.0313(5) Uani 1 1 d . . . . .
H38A H 0.631780 0.524410 -0.007164 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.683973 0.424058 0.017702 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.685039 0.493243 0.071098 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.31269(17) 0.60978(15) 0.30417(15) 0.0270(5) Uani 1 1 d . . . . .
H39A H 0.273078 0.618130 0.357002 0.041 Uiso 1 1 calc GR . . . .
H39B H 0.347408 0.655328 0.285361 0.041 Uiso 1 1 calc GR . . . .
H39C H 0.360415 0.553039 0.308784 0.041 Uiso 1 1 calc GR . . . .
C40 C -0.03233(18) 0.63505(19) 0.28355(17) 0.0384(6) Uani 1 1 d . . . . .
H40A H -0.015126 0.657642 0.226480 0.058 Uiso 1 1 calc GR . . . .
H40B H -0.085432 0.678722 0.308970 0.058 Uiso 1 1 calc GR . . . .
H40C H -0.053927 0.582441 0.288075 0.058 Uiso 1 1 calc GR . . . .
C41 C 0.1375(2) 0.64074(18) 0.64574(16) 0.0363(6) Uani 1 1 d . . . . .
H41A H 0.183111 0.610462 0.684016 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.069969 0.645913 0.673273 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.147127 0.698641 0.624462 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.35727(16) 0.41383(14) 0.48616(14) 0.0228(5) Uani 1 1 d . . . . .
C43 C 0.49693(16) 0.33549(14) 0.43064(14) 0.0241(5) Uani 1 1 d . . . . .
C44 C 0.57699(16) 0.30269(15) 0.36712(14) 0.0245(5) Uani 1 1 d . . . . .
C45 C 0.60667(18) 0.35945(16) 0.30024(14) 0.0284(5) Uani 1 1 d . . . . .
H45 H 0.570936 0.418617 0.292963 0.034 Uiso 1 1 calc R . . . .
C46 C 0.68773(19) 0.33028(18) 0.24440(16) 0.0357(6) Uani 1 1 d . . . . .
H46 H 0.707884 0.369871 0.199782 0.043 Uiso 1 1 calc R . . . .
C47 C 0.7392(2) 0.24472(19) 0.25295(17) 0.0404(6) Uani 1 1 d . . . . .
H47 H 0.794264 0.224944 0.214135 0.049 Uiso 1 1 calc R . . . .
C48 C 0.7101(2) 0.18718(18) 0.31882(18) 0.0414(7) Uani 1 1 d . . . . .
H48 H 0.745473 0.127878 0.324942 0.050 Uiso 1 1 calc R . . . .
C49 C 0.63020(19) 0.21567(16) 0.37535(16) 0.0333(6) Uani 1 1 d . . . . .
H49 H 0.611140 0.175851 0.420257 0.040 Uiso 1 1 calc R . . . .
C50 C 0.50115(16) 0.32262(14) 0.51128(14) 0.0234(5) Uani 1 1 d . . . . .
C51 C 0.58094(17) 0.26960(14) 0.55690(14) 0.0258(5) Uani 1 1 d . . . . .
C52 C 0.67637(18) 0.27738(16) 0.52832(16) 0.0306(5) Uani 1 1 d . . . . .
H52 H 0.688310 0.318562 0.482079 0.037 Uiso 1 1 calc R . . . .
C53 C 0.75368(19) 0.22555(18) 0.56685(18) 0.0384(6) Uani 1 1 d . . . . .
H53 H 0.818578 0.230241 0.546231 0.046 Uiso 1 1 calc R . . . .
C54 C 0.7364(2) 0.16679(17) 0.63553(18) 0.0413(7) Uani 1 1 d . . . . .
H54 H 0.789359 0.131530 0.662203 0.050 Uiso 1 1 calc R . . . .
C55 C 0.6421(2) 0.15956(17) 0.66514(17) 0.0379(6) Uani 1 1 d . . . . .
H55 H 0.630256 0.119945 0.712708 0.045 Uiso 1 1 calc R . . . .
C56 C 0.56431(18) 0.20995(15) 0.62571(15) 0.0290(5) Uani 1 1 d . . . . .
H56 H 0.499856 0.203722 0.645665 0.035 Uiso 1 1 calc R . . . .
C57 C 0.38186(16) 0.37042(14) 0.63180(13) 0.0227(5) Uani 1 1 d . . . . .
C58 C 0.30192(17) 0.33923(15) 0.66924(15) 0.0280(5) Uani 1 1 d . . . . .
H58 H 0.268677 0.316906 0.639456 0.034 Uiso 1 1 calc R . . . .
C59 C 0.27101(19) 0.34104(18) 0.75098(16) 0.0368(6) Uani 1 1 d . . . . .
H59 H 0.215737 0.320385 0.777620 0.044 Uiso 1 1 calc R . . . .
C60 C 0.3209(2) 0.37312(18) 0.79405(16) 0.0399(7) Uani 1 1 d . . . . .
H60 H 0.299194 0.374878 0.849976 0.048 Uiso 1 1 calc R . . . .
C61 C 0.4018(2) 0.40234(17) 0.75594(16) 0.0377(6) Uani 1 1 d . . . . .
H61 H 0.436288 0.423210 0.785857 0.045 Uiso 1 1 calc R . . . .
C62 C 0.43292(19) 0.40137(15) 0.67404(15) 0.0298(5) Uani 1 1 d . . . . .
H62 H 0.488449 0.421646 0.647396 0.036 Uiso 1 1 calc R . . . .
C63 C 0.1254(2) 0.5112(2) 0.11089(17) 0.0436(7) Uani 1 1 d . . . . .
C64 C 0.1102(2) 0.5556(2) 0.02746(17) 0.0477(8) Uani 1 1 d . . . . .
C65 C 0.0923(2) 0.6441(3) 0.00856(18) 0.0559(9) Uani 1 1 d . . . . .
H65 H 0.090948 0.677047 0.048535 0.067 Uiso 1 1 calc R . . . .
C66 C 0.0759(3) 0.6861(3) -0.0694(2) 0.0801(13) Uani 1 1 d . . . . .
H66 H 0.064503 0.747236 -0.082712 0.096 Uiso 1 1 calc R . . . .
C67 C 0.0766(3) 0.6373(4) -0.1264(2) 0.0808(14) Uani 1 1 d . . . . .
H67 H 0.063555 0.665505 -0.178816 0.097 Uiso 1 1 calc R . . . .
C68 C 0.0960(3) 0.5480(4) -0.1086(2) 0.0737(12) Uani 1 1 d . . . . .
H68 H 0.098702 0.514969 -0.148935 0.088 Uiso 1 1 calc R . . . .
C69 C 0.1113(2) 0.5072(3) -0.03131(19) 0.0607(10) Uani 1 1 d . . . . .
H69 H 0.122654 0.446051 -0.018146 0.073 Uiso 1 1 calc R . . . .
C70 C 0.20419(18) 0.26131(15) 0.43446(16) 0.0306(6) Uani 1 1 d . . . . .
C71 C 0.1421(2) 0.20246(16) 0.4805(2) 0.0432(7) Uani 1 1 d . . . . .
C72 C 0.0825(2) 0.17680(19) 0.4407(3) 0.0658(11) Uani 1 1 d . . . . .
H72 H 0.080023 0.197285 0.384932 0.079 Uiso 1 1 calc R . . . .
C73 C 0.0268(3) 0.1207(3) 0.4840(4) 0.102(2) Uani 1 1 d . . . . .
H73 H -0.014688 0.103206 0.457857 0.122 Uiso 1 1 calc R . . . .
C74 C 0.0317(4) 0.0905(3) 0.5644(5) 0.118(3) Uani 1 1 d . . . . .
H74 H -0.005878 0.051641 0.593205 0.142 Uiso 1 1 calc R . . . .
C75 C 0.0902(4) 0.1158(2) 0.6038(3) 0.0941(18) Uani 1 1 d . . . . .
H75 H 0.092543 0.094717 0.659455 0.113 Uiso 1 1 calc R . . . .
C76 C 0.1463(3) 0.17265(19) 0.5615(2) 0.0618(10) Uani 1 1 d . . . . .
H76 H 0.186766 0.190522 0.588310 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.1269(5) . ?
Ni1 O1 2.0275(16) . ?
Ni1 O2 2.0584(15) . ?
Ni1 O3 2.0531(17) . ?
Ni1 O5 2.0966(19) . ?
Ni1 N5 2.1075(19) . ?
Ni1 N6 2.113(2) . ?
Ni2 O1 2.0339(15) . ?
Ni2 O2 2.0011(15) . ?
Ni2 O6 2.1915(17) . ?
Ni2 O7 2.1769(17) . ?
Ni2 N1 2.0737(19) . ?
Ni2 N3 2.1417(19) . ?
Ni2 C70 2.517(2) . ?
O1 C1 1.328(3) . ?
O2 C12 1.324(3) . ?
O3 C63 1.283(3) . ?
O4 C63 1.263(4) . ?
O6 C70 1.278(3) . ?
O7 C70 1.240(3) . ?
N1 C17 1.395(3) . ?
N1 C37 1.334(3) . ?
N2 C24 1.390(3) . ?
N2 C31 1.439(3) . ?
N2 C37 1.366(3) . ?
N3 C42 1.339(3) . ?
N3 C43 1.398(3) . ?
N4 C42 1.371(3) . ?
N4 C50 1.392(3) . ?
N4 C57 1.442(3) . ?
N5 C7 1.476(3) . ?
N5 C8 1.487(3) . ?
N5 C39 1.479(3) . ?
N6 C9 1.480(3) . ?
N6 C10 1.494(3) . ?
N6 C40 1.478(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.396(3) . ?
C2 C37 1.469(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.387(3) . ?
C4 C38 1.506(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.508(3) . ?
C8 C9 1.516(3) . ?
C10 C11 1.505(3) . ?
C11 C12 1.415(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.413(3) . ?
C13 C14 1.408(3) . ?
C13 C42 1.473(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.395(3) . ?
C15 C41 1.508(3) . ?
C17 C18 1.473(3) . ?
C17 C24 1.373(3) . ?
C18 C19 1.387(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.388(4) . ?
C21 C22 1.371(4) . ?
C22 C23 1.388(4) . ?
C24 C25 1.478(3) . ?
C25 C26 1.390(4) . ?
C25 C30 1.387(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.364(5) . ?
C28 C29 1.380(5) . ?
C29 C30 1.391(4) . ?
C31 C32 1.377(4) . ?
C31 C36 1.375(4) . ?
C32 C33 1.400(4) . ?
C33 C34 1.369(6) . ?
C34 C35 1.364(6) . ?
C35 C36 1.394(4) . ?
C43 C44 1.475(3) . ?
C43 C50 1.366(3) . ?
C44 C45 1.396(3) . ?
C44 C49 1.399(3) . ?
C45 C46 1.385(4) . ?
C46 C47 1.372(4) . ?
C47 C48 1.390(4) . ?
C48 C49 1.380(4) . ?
C50 C51 1.481(3) . ?
C51 C52 1.397(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.385(4) . ?
C53 C54 1.387(4) . ?
C54 C55 1.382(4) . ?
C55 C56 1.391(3) . ?
C57 C58 1.381(3) . ?
C57 C62 1.381(3) . ?
C58 C59 1.385(4) . ?
C59 C60 1.391(4) . ?
C60 C61 1.378(4) . ?
C61 C62 1.386(4) . ?
C63 C64 1.493(4) . ?
C64 C65 1.372(5) . ?
C64 C69 1.400(4) . ?
C65 C66 1.403(5) . ?
C66 C67 1.381(6) . ?
C67 C68 1.383(6) . ?
C68 C69 1.385(5) . ?
C70 C71 1.500(4) . ?
C71 C72 1.396(5) . ?
C71 C76 1.380(5) . ?
C72 C73 1.394(5) . ?
C73 C74 1.374(8) . ?
C74 C75 1.373(8) . ?
C75 C76 1.402(5) . ?

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 39.73(4) . . ?
O1 Ni1 O2 77.36(6) . . ?
O1 Ni1 O3 98.66(7) . . ?
O1 Ni1 O5 94.26(7) . . ?
O1 Ni1 N5 88.67(7) . . ?
O1 Ni1 N6 165.70(7) . . ?
O2 Ni1 Ni2 38.96(4) . . ?
O2 Ni1 O5 85.92(8) . . ?
O2 Ni1 N5 101.04(7) . . ?
O2 Ni1 N6 91.52(7) . . ?
O3 Ni1 Ni2 134.72(5) . . ?
O3 Ni1 O2 170.12(7) . . ?
O3 Ni1 O5 85.36(8) . . ?
O3 Ni1 N5 87.81(7) . . ?
O3 Ni1 N6 93.70(7) . . ?
O5 Ni1 Ni2 82.29(6) . . ?
O5 Ni1 N5 172.91(8) . . ?
O5 Ni1 N6 93.86(8) . . ?
N5 Ni1 Ni2 103.97(5) . . ?
N5 Ni1 N6 84.64(8) . . ?
N6 Ni1 Ni2 130.39(5) . . ?
O1 Ni2 Ni1 39.58(4) . . ?
O1 Ni2 O6 98.05(7) . . ?
O1 Ni2 O7 153.65(7) . . ?
O1 Ni2 N1 86.80(7) . . ?
O1 Ni2 N3 112.05(7) . . ?
O1 Ni2 C70 127.28(8) . . ?
O2 Ni2 Ni1 40.30(4) . . ?
O2 Ni2 O1 78.53(6) . . ?
O2 Ni2 O6 89.42(6) . . ?
O2 Ni2 O7 86.31(6) . . ?
O2 Ni2 N1 164.56(7) . . ?
O2 Ni2 N3 88.83(7) . . ?
O2 Ni2 C70 87.70(7) . . ?
O6 Ni2 Ni1 86.92(5) . . ?
O6 Ni2 C70 30.52(8) . . ?
O7 Ni2 Ni1 119.04(5) . . ?
O7 Ni2 O6 60.04(7) . . ?
O7 Ni2 C70 29.52(7) . . ?
N1 Ni2 Ni1 124.33(5) . . ?
N1 Ni2 O6 87.91(7) . . ?
N1 Ni2 O7 105.40(7) . . ?
N1 Ni2 N3 101.23(7) . . ?
N1 Ni2 C70 97.57(7) . . ?
N3 Ni2 Ni1 110.93(5) . . ?
N3 Ni2 O6 148.83(7) . . ?
N3 Ni2 O7 88.79(7) . . ?
N3 Ni2 C70 118.31(8) . . ?
C70 Ni2 Ni1 104.87(6) . . ?
Ni1 O1 Ni2 100.69(7) . . ?
C1 O1 Ni1 127.51(14) . . ?
C1 O1 Ni2 119.61(13) . . ?
Ni2 O2 Ni1 100.75(7) . . ?
C12 O2 Ni1 125.03(13) . . ?
C12 O2 Ni2 128.21(14) . . ?
C63 O3 Ni1 126.83(19) . . ?
C70 O6 Ni2 88.95(15) . . ?
C70 O7 Ni2 90.60(15) . . ?
C17 N1 Ni2 130.72(15) . . ?
C37 N1 Ni2 119.00(15) . . ?
C37 N1 C17 106.92(18) . . ?
C24 N2 C31 124.09(19) . . ?
C37 N2 C24 107.85(19) . . ?
C37 N2 C31 127.74(19) . . ?
C42 N3 Ni2 109.93(14) . . ?
C42 N3 C43 106.68(19) . . ?
C43 N3 Ni2 121.31(14) . . ?
C42 N4 C50 108.27(18) . . ?
C42 N4 C57 127.21(19) . . ?
C50 N4 C57 124.31(18) . . ?
C7 N5 Ni1 108.55(14) . . ?
C7 N5 C8 108.87(17) . . ?
C7 N5 C39 109.21(18) . . ?
C8 N5 Ni1 102.99(14) . . ?
C39 N5 Ni1 115.85(14) . . ?
C39 N5 C8 111.06(18) . . ?
C9 N6 Ni1 107.58(14) . . ?
C9 N6 C10 112.13(18) . . ?
C10 N6 Ni1 108.52(14) . . ?
C40 N6 Ni1 110.53(15) . . ?
C40 N6 C9 110.79(19) . . ?
C40 N6 C10 107.29(19) . . ?
O1 C1 C2 119.37(19) . . ?
O1 C1 C6 123.4(2) . . ?
C2 C1 C6 117.2(2) . . ?
C1 C2 C37 118.8(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 C37 120.0(2) . . ?
C4 C3 C2 121.6(2) . . ?
C3 C4 C38 121.9(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C38 120.9(2) . . ?
C4 C5 C6 123.6(2) . . ?
C1 C6 C7 123.6(2) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 117.0(2) . . ?
N5 C7 C6 115.38(18) . . ?
N5 C8 C9 110.12(19) . . ?
N6 C9 C8 110.4(2) . . ?
N6 C10 C11 114.08(19) . . ?
C12 C11 C10 120.2(2) . . ?
C16 C11 C10 119.7(2) . . ?
C16 C11 C12 120.1(2) . . ?
O2 C12 C11 117.98(19) . . ?
O2 C12 C13 123.0(2) . . ?
C13 C12 C11 119.0(2) . . ?
C12 C13 C42 121.8(2) . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 C42 119.9(2) . . ?
C15 C14 C13 123.3(2) . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C41 121.7(2) . . ?
C16 C15 C41 120.7(2) . . ?
C11 C16 C15 121.8(2) . . ?
N1 C17 C18 124.5(2) . . ?
C24 C17 N1 108.9(2) . . ?
C24 C17 C18 126.6(2) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 C23 118.6(2) . . ?
C23 C18 C17 120.6(2) . . ?
C20 C19 C18 120.8(2) . . ?
C19 C20 C21 119.9(2) . . ?
C22 C21 C20 120.1(2) . . ?
C21 C22 C23 120.3(2) . . ?
C22 C23 C18 120.3(2) . . ?
N2 C24 C25 121.8(2) . . ?
C17 C24 N2 106.3(2) . . ?
C17 C24 C25 131.9(2) . . ?
C26 C25 C24 119.9(2) . . ?
C30 C25 C24 120.7(2) . . ?
C30 C25 C26 119.4(2) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 120.0(3) . . ?
C28 C29 C30 120.4(3) . . ?
C25 C30 C29 119.7(3) . . ?
C32 C31 N2 119.4(2) . . ?
C36 C31 N2 118.8(3) . . ?
C36 C31 C32 121.8(3) . . ?
C31 C32 C33 118.7(3) . . ?
C34 C33 C32 119.9(4) . . ?
C35 C34 C33 120.7(3) . . ?
C34 C35 C36 120.7(3) . . ?
C31 C36 C35 118.3(3) . . ?
N1 C37 N2 110.09(19) . . ?
N1 C37 C2 126.8(2) . . ?
N2 C37 C2 123.0(2) . . ?
N3 C42 N4 109.58(19) . . ?
N3 C42 C13 126.6(2) . . ?
N4 C42 C13 123.7(2) . . ?
N3 C43 C44 123.9(2) . . ?
C50 C43 N3 109.5(2) . . ?
C50 C43 C44 126.4(2) . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 C49 118.3(2) . . ?
C49 C44 C43 121.1(2) . . ?
C46 C45 C44 120.6(2) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 C48 119.5(2) . . ?
C49 C48 C47 120.4(3) . . ?
C48 C49 C44 120.6(2) . . ?
N4 C50 C51 124.1(2) . . ?
C43 C50 N4 105.92(19) . . ?
C43 C50 C51 130.0(2) . . ?
C52 C51 C50 118.9(2) . . ?
C56 C51 C50 122.0(2) . . ?
C56 C51 C52 119.1(2) . . ?
C53 C52 C51 120.5(2) . . ?
C52 C53 C54 120.0(3) . . ?
C55 C54 C53 120.0(2) . . ?
C54 C55 C56 120.4(3) . . ?
C55 C56 C51 120.0(2) . . ?
C58 C57 N4 119.0(2) . . ?
C58 C57 C62 121.8(2) . . ?
C62 C57 N4 119.2(2) . . ?
C57 C58 C59 118.8(2) . . ?
C58 C59 C60 120.0(3) . . ?
C61 C60 C59 120.3(2) . . ?
C60 C61 C62 120.2(2) . . ?
C57 C62 C61 118.9(2) . . ?
O3 C63 C64 116.0(3) . . ?
O4 C63 O3 124.9(3) . . ?
O4 C63 C64 119.1(3) . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 C69 119.7(3) . . ?
C69 C64 C63 119.9(3) . . ?
C64 C65 C66 120.5(4) . . ?
C67 C66 C65 119.0(5) . . ?
C66 C67 C68 121.1(4) . . ?
C67 C68 C69 119.4(4) . . ?
C68 C69 C64 120.3(4) . . ?
O6 C70 Ni2 60.53(12) . . ?
O6 C70 C71 118.5(2) . . ?
O7 C70 Ni2 59.87(13) . . ?
O7 C70 O6 120.4(2) . . ?
O7 C70 C71 121.0(2) . . ?
C71 C70 Ni2 177.57(18) . . ?
C72 C71 C70 119.7(3) . . ?
C76 C71 C70 119.6(3) . . ?
C76 C71 C72 120.7(3) . . ?
C73 C72 C71 119.0(5) . . ?
C74 C73 C72 120.2(5) . . ?
C75 C74 C73 120.9(4) . . ?
C74 C75 C76 119.8(5) . . ?
C71 C76 C75 119.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hpmi_tfa
_database_code_depnum_ccdc_archive 'CCDC 2293163'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H54 F6 N6 Ni2 O6'
_chemical_formula_sum            'C66 H54 F6 N6 Ni2 O6'
_chemical_formula_weight         1258.57
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6449(17)
_cell_length_b                   13.4163(19)
_cell_length_c                   22.200(3)
_cell_angle_alpha                87.747(4)
_cell_angle_beta                 74.480(4)
_cell_angle_gamma                72.929(4)
_cell_volume                     3465.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.5077.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40229
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7880
_reflns_number_total             12114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0125(12)
_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   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         12114
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      1.062
_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)+(0.1003P)²+22.7644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2708
_refine_special_details          ?
_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
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C31) = Uanis(C31A)
Uanis(F5) = Uanis(F5A)
3. Others
 Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=1-FVAR(1)
 Sof(C33)=Sof(H33)=Sof(C32)=Sof(H32)=FVAR(1)
 Sof(C34A)=Sof(H34A)=1-FVAR(2)
 Sof(C34)=Sof(H34)=FVAR(2)
 Sof(C31A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C31)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(F5A)=1-FVAR(4)
 Sof(F5)=FVAR(4)
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), C36(H36), C35(H35),
  C34(H34), C33(H33), C32(H32), C36A(H36A), C35A(H35A), C34A(H34A), C33A(H33A),
 C32A(H32A), 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 Fitted hexagon refined as free rotating group:
 C31(C36,C35,C34,C33,C32), C31A(C36A,C35A,C34A,C33A,C32A)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.02176(8) 0.51722(8) 0.70637(5) 0.0344(3) Uani 1 1 d . . . . .
Ni2 Ni 0.17325(7) 0.47550(7) 0.79251(5) 0.0318(3) Uani 1 1 d . . . . .
F1 F -0.1223(4) 0.2698(4) 0.8393(3) 0.0601(14) Uani 1 1 d . . . . .
F2 F -0.2210(4) 0.4180(4) 0.8839(3) 0.0693(16) Uani 1 1 d . . . . .
F3 F -0.0835(5) 0.3245(5) 0.9180(3) 0.0715(17) Uani 1 1 d . . . . .
F4 F -0.1292(8) 0.2720(7) 0.5870(5) 0.137(4) Uani 1 1 d . . . . .
F5 F 0.032(3) 0.334(4) 0.5245(17) 0.098(5) Uani 0.27(3) 1 d . U P A 1
F5A F 0.0234(11) 0.2707(19) 0.5324(6) 0.098(5) Uani 0.73(3) 1 d . . P A 2
F6 F -0.1223(7) 0.4188(6) 0.5592(3) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.1795(4) 0.4223(4) 0.7092(2) 0.0355(12) Uani 1 1 d . . . . .
O2 O 0.0404(4) 0.5898(4) 0.7828(2) 0.0329(11) Uani 1 1 d . . . . .
O3 O -0.0064(5) 0.4315(5) 0.6409(3) 0.0451(14) Uani 1 1 d . . . . .
O4 O -0.0090(9) 0.2674(6) 0.6663(4) 0.095(3) Uani 1 1 d . . . . .
O5 O -0.0658(4) 0.4420(4) 0.7752(2) 0.0381(12) Uani 1 1 d . . . . .
O6 O 0.0562(4) 0.4026(4) 0.8374(2) 0.0363(12) Uani 1 1 d . . . . .
N1 N 0.3006(5) 0.3467(5) 0.7960(3) 0.0292(13) Uani 1 1 d . . . . .
N2 N 0.4411(5) 0.2053(4) 0.7585(3) 0.0335(14) Uani 1 1 d . . . . .
N3 N 0.2546(5) 0.5884(5) 0.7987(3) 0.0314(14) Uani 1 1 d . . . . .
N4 N 0.2348(5) 0.7075(5) 0.8713(3) 0.0328(14) Uani 1 1 d . . . . .
N5 N 0.1072(5) 0.5897(5) 0.6317(3) 0.0375(15) Uani 1 1 d . . . . .
N6 N -0.1255(5) 0.6421(5) 0.7056(3) 0.0323(14) Uani 1 1 d . . . . .
C1 C 0.2816(6) 0.4021(6) 0.6656(4) 0.0337(17) Uani 1 1 d . . . . .
C2 C 0.3801(6) 0.3367(6) 0.6807(4) 0.0336(16) Uani 1 1 d . . . . .
C3 C 0.4869(6) 0.3124(6) 0.6354(4) 0.0362(17) Uani 1 1 d . . . . .
H3 H 0.553125 0.269550 0.646123 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4980(7) 0.3493(7) 0.5758(4) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.4011(7) 0.4165(6) 0.5623(4) 0.0417(19) Uani 1 1 d . . . . .
H5 H 0.407888 0.445728 0.522224 0.050 Uiso 1 1 calc R . . . .
C6 C 0.2923(6) 0.4425(6) 0.6069(4) 0.0385(18) Uani 1 1 d . . . . .
C7 C 0.1923(7) 0.5101(7) 0.5850(4) 0.0430(19) Uani 1 1 d . . . . .
H7A H 0.222644 0.545950 0.547419 0.052 Uiso 1 1 calc R . . . .
H7B H 0.152501 0.464377 0.572312 0.052 Uiso 1 1 calc R . . . .
C8 C 0.0122(6) 0.6493(6) 0.6055(4) 0.0383(18) Uani 1 1 d . . . . .
H8A H -0.011073 0.600539 0.583011 0.046 Uiso 1 1 calc R . . . .
H8B H 0.039109 0.698365 0.574977 0.046 Uiso 1 1 calc R . . . .
C9 C -0.0898(7) 0.7095(6) 0.6565(4) 0.0393(18) Uani 1 1 d . . . . .
H9A H -0.069701 0.765398 0.674644 0.047 Uiso 1 1 calc R . . . .
H9B H -0.154490 0.742951 0.638255 0.047 Uiso 1 1 calc R . . . .
C10 C -0.1745(6) 0.6980(6) 0.7678(4) 0.0345(17) Uani 1 1 d . . . . .
H10A H -0.191931 0.647255 0.799739 0.041 Uiso 1 1 calc R . . . .
H10B H -0.248091 0.750725 0.767743 0.041 Uiso 1 1 calc R . . . .
C11 C -0.0978(6) 0.7526(6) 0.7873(4) 0.0345(17) Uani 1 1 d . . . . .
C12 C 0.0082(6) 0.6916(6) 0.7964(4) 0.0332(17) Uani 1 1 d . . . . .
C13 C 0.0755(6) 0.7410(6) 0.8191(4) 0.0348(17) Uani 1 1 d . . . . .
C14 C 0.0380(6) 0.8483(6) 0.8282(4) 0.0367(18) Uani 1 1 d . . . . .
H14 H 0.083972 0.881437 0.842736 0.044 Uiso 1 1 calc R . . . .
C15 C -0.0634(7) 0.9099(6) 0.8170(4) 0.0418(19) Uani 1 1 d . . . . .
C16 C -0.1314(6) 0.8585(6) 0.7984(4) 0.0388(18) Uani 1 1 d . . . . .
H16 H -0.203855 0.898405 0.793204 0.047 Uiso 1 1 calc R . . . .
C17 C 0.3213(6) 0.2859(6) 0.8467(4) 0.0341(17) Uani 1 1 d . . . . .
C18 C 0.2531(6) 0.3181(6) 0.9119(4) 0.0335(17) Uani 1 1 d . . . . .
C19 C 0.2103(6) 0.4208(6) 0.9319(4) 0.0366(17) Uani 1 1 d . . . . .
H19 H 0.224856 0.473084 0.903457 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1456(6) 0.4498(7) 0.9933(4) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.115103 0.521547 1.006317 0.053 Uiso 1 1 calc R . . . .
C21 C 0.1261(6) 0.3752(7) 1.0347(4) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.082773 0.395407 1.076683 0.053 Uiso 1 1 calc R . . . .
C22 C 0.1683(6) 0.2714(7) 1.0164(4) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.154575 0.219702 1.045446 0.054 Uiso 1 1 calc R . . . .
C23 C 0.2319(7) 0.2429(6) 0.9543(4) 0.0401(19) Uani 1 1 d . . . . .
H23 H 0.260930 0.171252 0.941071 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4105(6) 0.1998(6) 0.8233(4) 0.0341(17) Uani 1 1 d . . . . .
C25 C 0.4711(6) 0.1114(6) 0.8554(4) 0.0386(18) Uani 1 1 d . . . . .
C26 C 0.5227(7) 0.1304(7) 0.8997(4) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.519207 0.199758 0.909485 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5797(7) 0.0472(8) 0.9300(4) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.613650 0.060629 0.960979 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5874(8) -0.0529(8) 0.9159(5) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.627418 -0.108733 0.936560 0.071 Uiso 1 1 calc R . . . .
C29 C 0.5373(7) -0.0735(7) 0.8717(5) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.542769 -0.143489 0.861907 0.065 Uiso 1 1 calc R . . . .
C30 C 0.4784(7) 0.0083(6) 0.8413(4) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.443306 -0.005775 0.811039 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5365(15) 0.1296(19) 0.7165(11) 0.038(3) Uani 0.60(3) 1 d . U P B 1
C36 C 0.6472(18) 0.108(2) 0.7230(13) 0.050(3) Uani 0.60(3) 1 d G . P B 1
H36 H 0.661007 0.142573 0.755430 0.059 Uiso 0.60(3) 1 calc R . P B 1
C35 C 0.7378(15) 0.036(2) 0.6821(13) 0.061(6) Uani 0.60(3) 1 d G . P B 1
H35 H 0.813444 0.021368 0.686556 0.073 Uiso 0.60(3) 1 calc R . P B 1
C34 C 0.7176(16) -0.0144(15) 0.6347(10) 0.062(6) Uani 0.59(3) 1 d G . P B 1
H34 H 0.779461 -0.063588 0.606761 0.074 Uiso 0.59(3) 1 calc R . P B 1
C33 C 0.6068(18) 0.0072(15) 0.6282(8) 0.063(6) Uani 0.59(3) 1 d G . P B 1
H33 H 0.593041 -0.027339 0.595838 0.075 Uiso 0.59(3) 1 calc R . P B 1
C32 C 0.5163(14) 0.0791(15) 0.6691(9) 0.049(4) Uani 0.59(3) 1 d G U P B 1
H32 H 0.440602 0.093865 0.664711 0.059 Uiso 0.59(3) 1 calc R . P B 1
C31A C 0.519(3) 0.123(3) 0.7176(17) 0.038(3) Uani 0.40(3) 1 d . U P B 2
C36A C 0.635(3) 0.093(4) 0.716(2) 0.050(3) Uani 0.40(3) 1 d G . P B 2
H36A H 0.661134 0.126422 0.743567 0.059 Uiso 0.40(3) 1 calc R . P B 2
C35A C 0.713(2) 0.015(3) 0.673(2) 0.061(6) Uani 0.40(3) 1 d G . P B 2
H35A H 0.791781 -0.005326 0.672073 0.073 Uiso 0.40(3) 1 calc R . P B 2
C34A C 0.674(2) -0.033(2) 0.6327(16) 0.062(6) Uani 0.41(3) 1 d G . P B 2
H34A H 0.727434 -0.086797 0.603683 0.074 Uiso 0.41(3) 1 calc R . P B 2
C33A C 0.559(2) -0.003(3) 0.6346(13) 0.063(6) Uani 0.41(3) 1 d G . P B 2
H33A H 0.532441 -0.036521 0.606788 0.075 Uiso 0.41(3) 1 calc R . P B 2
C32A C 0.481(2) 0.075(2) 0.6770(14) 0.049(4) Uani 0.41(3) 1 d G U P B 2
H32A H 0.401792 0.095227 0.678281 0.059 Uiso 0.41(3) 1 calc R . P B 2
C37 C 0.3727(6) 0.2961(6) 0.7438(4) 0.0342(17) Uani 1 1 d . . . . .
C38 C 0.6126(7) 0.3217(8) 0.5275(4) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.606402 0.364137 0.490931 0.086 Uiso 1 1 calc GR . . . .
H38B H 0.635672 0.247584 0.514724 0.086 Uiso 1 1 calc GR . . . .
H38C H 0.670269 0.335287 0.545313 0.086 Uiso 1 1 calc GR . . . .
C39 C 0.1658(6) 0.6607(6) 0.6494(4) 0.0416(19) Uani 1 1 d . . . . .
H39A H 0.111145 0.711700 0.681879 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.195137 0.697302 0.612572 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.229861 0.619861 0.665426 0.062 Uiso 1 1 calc GR . . . .
C40 C -0.2164(6) 0.6031(7) 0.6942(5) 0.051(2) Uani 1 1 d . . . . .
H40A H -0.190872 0.570457 0.652057 0.076 Uiso 1 1 calc GR . . . .
H40B H -0.286332 0.661479 0.697965 0.076 Uiso 1 1 calc GR . . . .
H40C H -0.232477 0.551593 0.725122 0.076 Uiso 1 1 calc GR . . . .
C41 C -0.0993(7) 1.0287(6) 0.8232(5) 0.049(2) Uani 1 1 d . . . . .
H41A H -0.048688 1.050601 0.843025 0.074 Uiso 1 1 calc GR . . . .
H41B H -0.178753 1.054342 0.848944 0.074 Uiso 1 1 calc GR . . . .
H41C H -0.093404 1.057491 0.781580 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.1846(6) 0.6779(6) 0.8306(3) 0.0321(16) Uani 1 1 d . . . . .
C43 C 0.3557(6) 0.5657(5) 0.8177(4) 0.0308(16) Uani 1 1 d . . . . .
C44 C 0.4619(6) 0.4844(5) 0.7893(4) 0.0340(17) Uani 1 1 d . . . . .
C45 C 0.5169(6) 0.4864(6) 0.7258(4) 0.0382(18) Uani 1 1 d . . . . .
H45 H 0.479059 0.533313 0.699742 0.046 Uiso 1 1 calc R . . . .
C46 C 0.6272(7) 0.4197(8) 0.7005(5) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.664825 0.422453 0.657541 0.065 Uiso 1 1 calc R . . . .
C47 C 0.6817(7) 0.3497(7) 0.7378(5) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.756671 0.304211 0.720416 0.064 Uiso 1 1 calc R . . . .
C48 C 0.6281(7) 0.3456(6) 0.7998(5) 0.047(2) Uani 1 1 d . . . . .
H48 H 0.665520 0.296832 0.825210 0.057 Uiso 1 1 calc R . . . .
C49 C 0.5180(6) 0.4132(6) 0.8259(4) 0.0376(18) Uani 1 1 d . . . . .
H49 H 0.481463 0.410246 0.869046 0.045 Uiso 1 1 calc R . . . .
C50 C 0.3448(6) 0.6349(5) 0.8630(4) 0.0348(17) Uani 1 1 d . . . . .
C51 C 0.4188(6) 0.6397(5) 0.9035(4) 0.0305(16) Uani 1 1 d . . . . .
C52 C 0.5309(6) 0.6428(6) 0.8765(4) 0.0380(18) Uani 1 1 d . . . . .
H52 H 0.559231 0.643761 0.832345 0.046 Uiso 1 1 calc R . . . .
C53 C 0.6004(6) 0.6444(7) 0.9153(4) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.676952 0.645895 0.897096 0.052 Uiso 1 1 calc R . . . .
C54 C 0.5611(7) 0.6438(7) 0.9791(4) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.609591 0.645977 1.004855 0.053 Uiso 1 1 calc R . . . .
C55 C 0.4494(7) 0.6399(7) 1.0060(4) 0.046(2) Uani 1 1 d . . . . .
H55 H 0.421115 0.638269 1.050107 0.055 Uiso 1 1 calc R . . . .
C56 C 0.3801(6) 0.6384(6) 0.9669(4) 0.0391(18) Uani 1 1 d . . . . .
H56 H 0.303628 0.636439 0.985002 0.047 Uiso 1 1 calc R . . . .
C57 C 0.1945(6) 0.7954(6) 0.9151(4) 0.0337(17) Uani 1 1 d . . . . .
C58 C 0.1061(7) 0.7997(6) 0.9689(4) 0.0422(19) Uani 1 1 d . . . . .
H58 H 0.064088 0.750216 0.974361 0.051 Uiso 1 1 calc R . . . .
C59 C 0.0804(7) 0.8773(8) 1.0142(5) 0.056(2) Uani 1 1 d . . . . .
H59 H 0.018629 0.882354 1.050611 0.068 Uiso 1 1 calc R . . . .
C60 C 0.1435(8) 0.9482(7) 1.0074(4) 0.053(2) Uani 1 1 d . . . . .
H60 H 0.126493 1.000344 1.039167 0.064 Uiso 1 1 calc R . . . .
C61 C 0.2320(7) 0.9416(6) 0.9533(4) 0.047(2) Uani 1 1 d . . . . .
H61 H 0.275594 0.989678 0.948187 0.056 Uiso 1 1 calc R . . . .
C62 C 0.2570(7) 0.8668(6) 0.9072(4) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.316733 0.863679 0.870033 0.052 Uiso 1 1 calc R . . . .
C63 C -0.0195(7) 0.3447(7) 0.6345(4) 0.049(2) Uani 1 1 d . . . . .
C64 C -0.0585(9) 0.3327(8) 0.5769(5) 0.062(3) Uani 1 1 d . . . . .
C65 C -0.0336(6) 0.4057(6) 0.8216(4) 0.0335(17) Uani 1 1 d . . . . .
C66 C -0.1155(7) 0.3524(7) 0.8662(4) 0.046(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9810(13) . ?
Ni1 O1 2.043(5) . ?
Ni1 O2 2.089(5) . ?
Ni1 O3 2.051(6) . ?
Ni1 O5 2.051(5) . ?
Ni1 N5 2.096(7) . ?
Ni1 N6 2.112(6) . ?
Ni2 O1 1.982(5) . ?
Ni2 O2 1.968(4) . ?
Ni2 O6 2.030(5) . ?
Ni2 N1 2.002(6) . ?
Ni2 N3 2.093(6) . ?
F1 C66 1.314(10) . ?
F2 C66 1.329(10) . ?
F3 C66 1.324(10) . ?
F4 C64 1.349(13) . ?
F5 C64 1.40(5) . ?
F5A C64 1.323(16) . ?
F6 C64 1.315(12) . ?
O1 C1 1.350(9) . ?
O2 C12 1.327(9) . ?
O3 C63 1.242(10) . ?
O4 C63 1.226(11) . ?
O5 C65 1.239(9) . ?
O6 C65 1.264(8) . ?
N1 C17 1.401(9) . ?
N1 C37 1.330(10) . ?
N2 C24 1.392(10) . ?
N2 C31 1.452(15) . ?
N2 C31A 1.40(2) . ?
N2 C37 1.356(9) . ?
N3 C42 1.354(9) . ?
N3 C43 1.397(8) . ?
N4 C42 1.364(9) . ?
N4 C50 1.414(9) . ?
N4 C57 1.439(10) . ?
N5 C7 1.480(11) . ?
N5 C8 1.482(9) . ?
N5 C39 1.487(10) . ?
N6 C9 1.452(10) . ?
N6 C10 1.485(10) . ?
N6 C40 1.476(9) . ?
C1 C2 1.411(10) . ?
C1 C6 1.380(11) . ?
C2 C3 1.408(10) . ?
C2 C37 1.472(10) . ?
C3 C4 1.379(11) . ?
C4 C5 1.391(11) . ?
C4 C38 1.508(11) . ?
C5 C6 1.418(11) . ?
C6 C7 1.508(10) . ?
C8 C9 1.509(11) . ?
C10 C11 1.528(10) . ?
C11 C12 1.413(9) . ?
C11 C16 1.369(11) . ?
C12 C13 1.416(10) . ?
C13 C14 1.381(10) . ?
C13 C42 1.474(9) . ?
C14 C15 1.386(10) . ?
C15 C16 1.396(11) . ?
C15 C41 1.524(11) . ?
C17 C18 1.478(11) . ?
C17 C24 1.359(10) . ?
C18 C19 1.368(11) . ?
C18 C23 1.387(11) . ?
C19 C20 1.391(11) . ?
C20 C21 1.363(12) . ?
C21 C22 1.371(12) . ?
C22 C23 1.401(12) . ?
C24 C25 1.481(10) . ?
C25 C26 1.385(12) . ?
C25 C30 1.402(11) . ?
C26 C27 1.395(12) . ?
C27 C28 1.361(14) . ?
C28 C29 1.378(14) . ?
C29 C30 1.395(11) . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 C32 1.3900 . ?
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C36A C35A 1.3900 . ?
C35A C34A 1.3900 . ?
C34A C33A 1.3900 . ?
C33A C32A 1.3900 . ?
C43 C44 1.460(10) . ?
C43 C50 1.348(11) . ?
C44 C45 1.399(11) . ?
C44 C49 1.388(10) . ?
C45 C46 1.396(11) . ?
C46 C47 1.382(13) . ?
C47 C48 1.369(13) . ?
C48 C49 1.402(11) . ?
C50 C51 1.477(10) . ?
C51 C52 1.396(10) . ?
C51 C56 1.362(11) . ?
C52 C53 1.389(11) . ?
C53 C54 1.372(12) . ?
C54 C55 1.394(11) . ?
C55 C56 1.393(11) . ?
C57 C58 1.389(11) . ?
C57 C62 1.389(11) . ?
C58 C59 1.383(13) . ?
C59 C60 1.391(14) . ?
C60 C61 1.390(13) . ?
C61 C62 1.370(12) . ?
C63 C64 1.518(13) . ?
C65 C66 1.547(11) . ?

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 41.44(14) . . ?
O1 Ni1 O2 81.29(19) . . ?
O1 Ni1 O3 98.1(2) . . ?
O1 Ni1 O5 94.0(2) . . ?
O1 Ni1 N5 87.3(2) . . ?
O1 Ni1 N6 167.2(2) . . ?
O2 Ni1 Ni2 41.16(12) . . ?
O2 Ni1 N5 101.2(2) . . ?
O2 Ni1 N6 89.9(2) . . ?
O3 Ni1 Ni2 135.82(16) . . ?
O3 Ni1 O2 171.4(2) . . ?
O3 Ni1 N5 87.4(2) . . ?
O3 Ni1 N6 92.0(2) . . ?
O5 Ni1 Ni2 79.77(14) . . ?
O5 Ni1 O2 82.7(2) . . ?
O5 Ni1 O3 88.8(2) . . ?
O5 Ni1 N5 176.1(2) . . ?
O5 Ni1 N6 94.0(2) . . ?
N5 Ni1 Ni2 103.53(16) . . ?
N5 Ni1 N6 85.4(2) . . ?
N6 Ni1 Ni2 130.95(16) . . ?
O1 Ni2 Ni1 43.02(13) . . ?
O1 Ni2 O6 92.5(2) . . ?
O1 Ni2 N1 87.6(2) . . ?
O1 Ni2 N3 119.7(2) . . ?
O2 Ni2 Ni1 44.32(15) . . ?
O2 Ni2 O1 85.9(2) . . ?
O2 Ni2 O6 85.8(2) . . ?
O2 Ni2 N1 172.1(2) . . ?
O2 Ni2 N3 87.8(2) . . ?
O6 Ni2 Ni1 80.18(14) . . ?
O6 Ni2 N3 146.6(2) . . ?
N1 Ni2 Ni1 128.25(17) . . ?
N1 Ni2 O6 90.0(2) . . ?
N1 Ni2 N3 99.4(2) . . ?
N3 Ni2 Ni1 116.44(16) . . ?
Ni2 O1 Ni1 95.5(2) . . ?
C1 O1 Ni1 130.0(5) . . ?
C1 O1 Ni2 116.6(4) . . ?
Ni2 O2 Ni1 94.5(2) . . ?
C12 O2 Ni1 126.8(4) . . ?
C12 O2 Ni2 132.1(4) . . ?
C63 O3 Ni1 139.4(6) . . ?
C65 O5 Ni1 124.6(5) . . ?
C65 O6 Ni2 124.4(5) . . ?
C17 N1 Ni2 130.2(5) . . ?
C37 N1 Ni2 120.8(5) . . ?
C37 N1 C17 108.2(6) . . ?
C24 N2 C31 124.2(13) . . ?
C24 N2 C31A 124(2) . . ?
C37 N2 C24 107.7(6) . . ?
C37 N2 C31 127.9(13) . . ?
C37 N2 C31A 128(2) . . ?
C42 N3 Ni2 114.7(4) . . ?
C42 N3 C43 105.9(6) . . ?
C43 N3 Ni2 122.6(4) . . ?
C42 N4 C50 107.4(6) . . ?
C42 N4 C57 130.9(6) . . ?
C50 N4 C57 121.7(6) . . ?
C7 N5 Ni1 110.1(5) . . ?
C7 N5 C8 110.2(6) . . ?
C7 N5 C39 108.7(6) . . ?
C8 N5 Ni1 102.0(4) . . ?
C8 N5 C39 110.5(6) . . ?
C39 N5 Ni1 115.2(5) . . ?
C9 N6 Ni1 106.9(4) . . ?
C9 N6 C10 112.0(6) . . ?
C9 N6 C40 111.1(6) . . ?
C10 N6 Ni1 110.1(4) . . ?
C40 N6 Ni1 110.7(5) . . ?
C40 N6 C10 106.0(6) . . ?
O1 C1 C2 118.6(7) . . ?
O1 C1 C6 122.1(7) . . ?
C6 C1 C2 119.3(7) . . ?
C1 C2 C37 120.7(7) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 C37 119.8(6) . . ?
C4 C3 C2 121.8(7) . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 C38 121.3(7) . . ?
C5 C4 C38 120.6(8) . . ?
C4 C5 C6 121.5(7) . . ?
C1 C6 C5 119.8(7) . . ?
C1 C6 C7 123.7(7) . . ?
C5 C6 C7 116.4(7) . . ?
N5 C7 C6 115.1(7) . . ?
N5 C8 C9 111.0(6) . . ?
N6 C9 C8 111.5(6) . . ?
N6 C10 C11 115.2(6) . . ?
C12 C11 C10 118.9(7) . . ?
C16 C11 C10 121.5(6) . . ?
C16 C11 C12 119.6(7) . . ?
O2 C12 C11 118.1(6) . . ?
O2 C12 C13 122.9(6) . . ?
C11 C12 C13 119.0(7) . . ?
C12 C13 C42 119.6(7) . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 C42 121.7(7) . . ?
C13 C14 C15 123.1(7) . . ?
C14 C15 C16 117.0(7) . . ?
C14 C15 C41 122.2(7) . . ?
C16 C15 C41 120.8(7) . . ?
C11 C16 C15 122.5(7) . . ?
N1 C17 C18 122.3(6) . . ?
C24 C17 N1 107.2(7) . . ?
C24 C17 C18 130.6(7) . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 C23 118.7(8) . . ?
C23 C18 C17 119.7(7) . . ?
C18 C19 C20 120.9(7) . . ?
C21 C20 C19 119.9(8) . . ?
C20 C21 C22 120.8(8) . . ?
C21 C22 C23 118.9(8) . . ?
C18 C23 C22 120.8(7) . . ?
N2 C24 C25 121.9(7) . . ?
C17 C24 N2 107.5(6) . . ?
C17 C24 C25 130.7(7) . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 C30 119.1(7) . . ?
C30 C25 C24 121.1(7) . . ?
C25 C26 C27 119.8(9) . . ?
C28 C27 C26 121.0(9) . . ?
C27 C28 C29 120.2(8) . . ?
C28 C29 C30 120.0(9) . . ?
C29 C30 C25 119.9(8) . . ?
C36 C31 N2 120.7(12) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 N2 119.3(13) . . ?
C35 C36 C31 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C32 C31 120.0 . . ?
C36A C31A N2 120(2) . . ?
C36A C31A C32A 120.0 . . ?
C32A C31A N2 120(2) . . ?
C31A C36A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
N1 C37 N2 109.3(6) . . ?
N1 C37 C2 124.5(7) . . ?
N2 C37 C2 126.1(7) . . ?
N3 C42 N4 110.1(6) . . ?
N3 C42 C13 125.6(6) . . ?
N4 C42 C13 124.0(7) . . ?
N3 C43 C44 125.3(7) . . ?
C50 C43 N3 110.4(6) . . ?
C50 C43 C44 124.1(6) . . ?
C45 C44 C43 119.8(7) . . ?
C49 C44 C43 120.9(7) . . ?
C49 C44 C45 118.6(7) . . ?
C46 C45 C44 120.3(8) . . ?
C47 C46 C45 120.2(9) . . ?
C48 C47 C46 120.2(8) . . ?
C47 C48 C49 120.2(8) . . ?
C44 C49 C48 120.6(8) . . ?
N4 C50 C51 121.4(7) . . ?
C43 C50 N4 106.0(6) . . ?
C43 C50 C51 132.4(6) . . ?
C52 C51 C50 119.6(7) . . ?
C56 C51 C50 120.8(6) . . ?
C56 C51 C52 119.6(7) . . ?
C53 C52 C51 118.8(8) . . ?
C54 C53 C52 121.6(7) . . ?
C53 C54 C55 119.5(7) . . ?
C56 C55 C54 118.7(8) . . ?
C51 C56 C55 121.8(7) . . ?
C58 C57 N4 120.2(7) . . ?
C62 C57 N4 118.1(7) . . ?
C62 C57 C58 120.9(8) . . ?
C59 C58 C57 118.7(8) . . ?
C58 C59 C60 121.0(9) . . ?
C61 C60 C59 119.0(9) . . ?
C62 C61 C60 120.9(9) . . ?
C61 C62 C57 119.5(8) . . ?
O3 C63 C64 113.9(8) . . ?
O4 C63 O3 132.4(9) . . ?
O4 C63 C64 113.7(9) . . ?
F4 C64 F5 129(2) . . ?
F4 C64 C63 111.8(10) . . ?
F5 C64 C63 107.5(18) . . ?
F5A C64 F4 95.7(13) . . ?
F5A C64 C63 113.0(9) . . ?
F6 C64 F4 101.4(9) . . ?
F6 C64 F5 89(2) . . ?
F6 C64 F5A 116.9(12) . . ?
F6 C64 C63 115.4(8) . . ?
O5 C65 O6 130.6(7) . . ?
O5 C65 C66 114.1(6) . . ?
O6 C65 C66 115.2(7) . . ?
F1 C66 F2 107.2(7) . . ?
F1 C66 F3 108.9(7) . . ?
F1 C66 C65 112.0(7) . . ?
F2 C66 C65 110.3(6) . . ?
F3 C66 F2 106.5(8) . . ?
F3 C66 C65 111.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pmi_dnp
_database_code_depnum_ccdc_archive 'CCDC 2293165'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H60 N10 Ni2 O12'
_chemical_formula_sum            'C74 H60 N10 Ni2 O12'
_chemical_formula_weight         1398.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7649(7)
_cell_length_b                   13.7918(7)
_cell_length_c                   17.4684(9)
_cell_angle_alpha                80.804(2)
_cell_angle_beta                 87.163(2)
_cell_angle_gamma                80.733(2)
_cell_volume                     3229.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50206
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10545
_reflns_number_total             13155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.085
_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)+(0.0093P)²+7.6131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          ?
_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
2. Uiso/Uaniso restraints and constraints
Uanis(O9A) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(N8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C68) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C65A) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9) = Uanis(O9A)
Uanis(N8) = Uanis(N8A)
Uanis(C65) = Uanis(C65A)
Uanis(C66) = Uanis(C66A)
Uanis(C67) = Uanis(C67A)
3. Others
 Sof(O9A)=Sof(N8A)=1-FVAR(1)
 Sof(O9)=Sof(N8)=FVAR(1)
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(C67A)=Sof(H67A)=Sof(H68A)=1-FVAR(2)
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(H68)=FVAR(2)
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), 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), C65A(H65A), C67(H67), C67A(H67A),
 C68(H68), C68(H68A), C71(H71), C73(H73), C74(H74)
4.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.65248(2) -0.01326(2) 0.26128(2) 0.01939(9) Uani 1 1 d . . . . .
Ni2 Ni 0.71329(2) 0.18292(2) 0.29558(2) 0.01817(9) Uani 1 1 d . . . . .
O1 O 0.73304(13) 0.09106(13) 0.21274(10) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.65767(13) 0.06452(13) 0.35074(10) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.62481(15) -0.05740(14) 0.15902(12) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.50997(14) 0.07477(14) 0.23499(11) 0.0244(4) Uani 1 1 d . . . . .
O5 O 0.39964(17) 0.17020(19) 0.16338(13) 0.0433(6) Uani 1 1 d . . . . .
O6 O 0.58062(14) 0.25139(14) 0.25267(11) 0.0251(4) Uani 1 1 d . . . . .
O7 O 0.65228(14) 0.25067(14) 0.39710(11) 0.0257(4) Uani 1 1 d . . . . .
O8 O 0.54593(16) 0.29402(17) 0.48489(12) 0.0343(5) Uani 1 1 d . . . . .
O9 O 0.4748(6) 0.2873(6) -0.1032(4) 0.0653(18) Uani 0.556(7) 1 d . U P A 1
O9A O 0.5162(7) 0.3253(7) -0.0844(5) 0.0653(18) Uani 0.444(7) 1 d . U P A 2
O10 O 0.60290(19) 0.2208(2) -0.15761(13) 0.0531(7) Uani 1 1 d . . . . .
O11 O 0.2599(2) 0.5204(2) 0.42207(16) 0.0561(8) Uani 1 1 d . . . . .
O12 O 0.20065(19) 0.5438(2) 0.30761(17) 0.0576(8) Uani 1 1 d . . . . .
N1 N 0.77018(16) 0.28869(16) 0.21551(13) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.81386(17) 0.34116(17) 0.09479(13) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.83671(16) 0.14307(16) 0.37269(12) 0.0182(4) Uani 1 1 d . . . . .
N4 N 0.85572(16) 0.15261(16) 0.49655(12) 0.0187(4) Uani 1 1 d . . . . .
N5 N 0.77946(17) -0.11974(16) 0.27164(13) 0.0221(5) Uani 1 1 d . . . . .
N6 N 0.58338(16) -0.12085(17) 0.33164(14) 0.0225(5) Uani 1 1 d . . . . .
N7 N 0.47960(18) 0.11576(18) 0.17040(13) 0.0268(5) Uani 1 1 d . . . . .
N8 N 0.5473(8) 0.2181(6) -0.1017(6) 0.0343(16) Uani 0.556(7) 1 d . U P A 1
N8A N 0.5607(11) 0.2491(8) -0.0961(8) 0.0343(16) Uani 0.444(7) 1 d . U P A 2
N9 N 0.56800(17) 0.28768(17) 0.41613(13) 0.0225(5) Uani 1 1 d . . . . .
N10 N 0.2634(2) 0.5045(2) 0.35479(18) 0.0389(7) Uani 1 1 d . . . . .
C1 C 0.81952(19) 0.0765(2) 0.17507(15) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.8624(2) 0.1601(2) 0.14094(15) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.9533(2) 0.1482(2) 0.10115(16) 0.0251(6) Uani 1 1 d . . . . .
H3 H 0.980146 0.205554 0.078116 0.030 Uiso 1 1 calc R . . . .
C4 C 1.0048(2) 0.0553(2) 0.09450(16) 0.0278(6) Uani 1 1 d . . . . .
C5 C 0.9620(2) -0.0267(2) 0.12768(16) 0.0246(6) Uani 1 1 d . . . . .
H5 H 0.996244 -0.091143 0.123103 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8716(2) -0.0192(2) 0.16719(15) 0.0225(6) Uani 1 1 d . . . . .
C6AA C 0.81415(19) 0.26020(19) 0.15106(15) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.8320(2) -0.1149(2) 0.19572(16) 0.0255(6) Uani 1 1 d . . . . .
H7A H 0.786676 -0.125427 0.156626 0.031 Uiso 1 1 calc R . . . .
H7B H 0.887752 -0.170523 0.199052 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7387(2) -0.2146(2) 0.28954(17) 0.0264(6) Uani 1 1 d . . . . .
H8A H 0.792183 -0.270200 0.305865 0.032 Uiso 1 1 calc R . . . .
H8B H 0.709066 -0.228173 0.242592 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6612(2) -0.2072(2) 0.35388(17) 0.0262(6) Uani 1 1 d . . . . .
H9A H 0.631572 -0.268947 0.364033 0.031 Uiso 1 1 calc R . . . .
H9B H 0.692132 -0.199459 0.402073 0.031 Uiso 1 1 calc R . . . .
C10 C 0.5369(2) -0.0775(2) 0.40040(16) 0.0235(6) Uani 1 1 d . . . . .
H10A H 0.497589 -0.125116 0.430799 0.028 Uiso 1 1 calc R . . . .
H10B H 0.491436 -0.015799 0.382111 0.028 Uiso 1 1 calc R . . . .
C11 C 0.61118(19) -0.0543(2) 0.45211(15) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.67041(19) 0.01852(19) 0.42342(15) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.74266(19) 0.03701(19) 0.47157(15) 0.0183(5) Uani 1 1 d . . . . .
C14 C 0.7546(2) -0.0221(2) 0.54536(15) 0.0203(5) Uani 1 1 d . . . . .
H14 H 0.805722 -0.012981 0.576883 0.024 Uiso 1 1 calc R . . . .
C15 C 0.6955(2) -0.0928(2) 0.57406(15) 0.0225(6) Uani 1 1 d . . . . .
C16 C 0.6239(2) -0.1075(2) 0.52656(16) 0.0232(6) Uani 1 1 d . . . . .
H16 H 0.582122 -0.155153 0.545119 0.028 Uiso 1 1 calc R . . . .
C17 C 0.7410(2) 0.39084(19) 0.20009(16) 0.0215(5) Uani 1 1 d . . . . .
C18 C 0.6863(2) 0.4489(2) 0.25643(16) 0.0236(6) Uani 1 1 d . . . . .
C19 C 0.7134(2) 0.4343(2) 0.33389(17) 0.0265(6) Uani 1 1 d . . . . .
H19 H 0.769648 0.387346 0.350418 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6594(2) 0.4875(2) 0.38713(18) 0.0326(7) Uani 1 1 d . . . . .
H20 H 0.678836 0.476705 0.439620 0.039 Uiso 1 1 calc R . . . .
C21 C 0.5773(3) 0.5560(2) 0.36385(19) 0.0365(8) Uani 1 1 d . . . . .
H21 H 0.539375 0.591400 0.400384 0.044 Uiso 1 1 calc R . . . .
C22 C 0.5508(2) 0.5727(2) 0.28631(19) 0.0340(7) Uani 1 1 d . . . . .
H22 H 0.495184 0.620526 0.269776 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6048(2) 0.5204(2) 0.23352(18) 0.0296(6) Uani 1 1 d . . . . .
H23 H 0.586389 0.533011 0.180736 0.036 Uiso 1 1 calc R . . . .
C24 C 0.7681(2) 0.4246(2) 0.12501(16) 0.0231(6) Uani 1 1 d . . . . .
C25 C 0.7576(2) 0.5261(2) 0.07971(16) 0.0256(6) Uani 1 1 d . . . . .
C26 C 0.7863(3) 0.6027(2) 0.11110(19) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.809684 0.590969 0.162528 0.041 Uiso 1 1 calc R . . . .
C27 C 0.7808(3) 0.6968(3) 0.0674(2) 0.0469(9) Uani 1 1 d . . . . .
H27 H 0.800991 0.749152 0.088980 0.056 Uiso 1 1 calc R . . . .
C28 C 0.7464(3) 0.7148(2) -0.0070(2) 0.0428(9) Uani 1 1 d . . . . .
H28 H 0.743789 0.779095 -0.036734 0.051 Uiso 1 1 calc R . . . .
C29 C 0.7162(3) 0.6404(2) -0.03790(19) 0.0383(8) Uani 1 1 d . . . . .
H29 H 0.691503 0.653346 -0.088956 0.046 Uiso 1 1 calc R . . . .
C30 C 0.7212(3) 0.5460(2) 0.00466(18) 0.0340(7) Uani 1 1 d . . . . .
H30 H 0.699853 0.494520 -0.017299 0.041 Uiso 1 1 calc R . . . .
C31 C 0.8450(2) 0.3404(2) 0.01495(16) 0.0246(6) Uani 1 1 d . . . . .
C32 C 0.9242(2) 0.3865(3) -0.01396(19) 0.0353(7) Uani 1 1 d . . . . .
H32 H 0.960344 0.415762 0.018760 0.042 Uiso 1 1 calc R . . . .
C33 C 0.9495(3) 0.3890(3) -0.0924(2) 0.0505(10) Uani 1 1 d . . . . .
H33 H 1.003452 0.420524 -0.113495 0.061 Uiso 1 1 calc R . . . .
C34 C 0.8976(3) 0.3466(3) -0.1394(2) 0.0542(11) Uani 1 1 d . . . . .
H34 H 0.915683 0.348775 -0.192728 0.065 Uiso 1 1 calc R . . . .
C35 C 0.8196(3) 0.3010(3) -0.1096(2) 0.0515(10) Uani 1 1 d . . . . .
H35 H 0.783628 0.272018 -0.142594 0.062 Uiso 1 1 calc R . . . .
C36 C 0.7929(3) 0.2967(2) -0.03179(18) 0.0354(7) Uani 1 1 d . . . . .
H36 H 0.739472 0.264184 -0.010970 0.042 Uiso 1 1 calc R . . . .
C37 C 1.1064(2) 0.0432(3) 0.05720(19) 0.0350(7) Uani 1 1 d . . . . .
H37A H 1.109372 0.096258 0.012936 0.052 Uiso 1 1 calc GR . . . .
H37B H 1.120546 -0.021510 0.039262 0.052 Uiso 1 1 calc GR . . . .
H37C H 1.155157 0.047057 0.095161 0.052 Uiso 1 1 calc GR . . . .
C38 C 0.8479(2) -0.1119(2) 0.33214(17) 0.0251(6) Uani 1 1 d . . . . .
H38A H 0.868026 -0.045956 0.322567 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.906112 -0.162976 0.330797 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.814913 -0.121634 0.383186 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.5051(2) -0.1526(2) 0.29110(18) 0.0308(7) Uani 1 1 d . . . . .
H39A H 0.455488 -0.094909 0.273744 0.046 Uiso 1 1 calc GR . . . .
H39B H 0.474073 -0.201903 0.326571 0.046 Uiso 1 1 calc GR . . . .
H39C H 0.533770 -0.182220 0.246086 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.7096(2) -0.1523(2) 0.65428(16) 0.0303(7) Uani 1 1 d . . . . .
H40A H 0.736144 -0.221616 0.650024 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.646066 -0.149503 0.682464 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.755612 -0.124413 0.682370 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.80927(18) 0.11004(19) 0.44604(15) 0.0186(5) Uani 1 1 d . . . . .
C42 C 0.90496(19) 0.20583(19) 0.37799(15) 0.0193(5) Uani 1 1 d . . . . .
C43 C 0.9630(2) 0.2531(2) 0.31298(16) 0.0239(6) Uani 1 1 d . . . . .
C44 C 1.0198(2) 0.1970(3) 0.26335(17) 0.0326(7) Uani 1 1 d . . . . .
H44 H 1.015511 0.128439 0.266461 0.039 Uiso 1 1 calc R . . . .
C45 C 1.0835(3) 0.2409(3) 0.20875(19) 0.0462(9) Uani 1 1 d . . . . .
H45 H 1.122899 0.201724 0.175331 0.055 Uiso 1 1 calc R . . . .
C46 C 1.0895(3) 0.3400(4) 0.2029(2) 0.0536(11) Uani 1 1 d . . . . .
H46 H 1.132444 0.369521 0.165120 0.064 Uiso 1 1 calc R . . . .
C47 C 1.0336(3) 0.3966(3) 0.2517(2) 0.0473(9) Uani 1 1 d . . . . .
H47 H 1.037894 0.465324 0.247690 0.057 Uiso 1 1 calc R . . . .
C48 C 0.9709(2) 0.3538(2) 0.30670(18) 0.0333(7) Uani 1 1 d . . . . .
H48 H 0.932864 0.393364 0.340562 0.040 Uiso 1 1 calc R . . . .
C49 C 0.91752(19) 0.21264(19) 0.45415(15) 0.0194(5) Uani 1 1 d . . . . .
C50 C 0.9829(2) 0.2675(2) 0.48884(15) 0.0215(5) Uani 1 1 d . . . . .
C51 C 1.0828(2) 0.2557(2) 0.46807(17) 0.0260(6) Uani 1 1 d . . . . .
H51 H 1.108648 0.208689 0.435129 0.031 Uiso 1 1 calc R . . . .
C52 C 1.1448(2) 0.3121(2) 0.49515(18) 0.0308(7) Uani 1 1 d . . . . .
H52 H 1.212191 0.305230 0.479209 0.037 Uiso 1 1 calc R . . . .
C53 C 1.1089(2) 0.3778(2) 0.54490(19) 0.0344(7) Uani 1 1 d . . . . .
H53 H 1.151685 0.415833 0.563623 0.041 Uiso 1 1 calc R . . . .
C54 C 1.0105(2) 0.3889(2) 0.56785(19) 0.0347(7) Uani 1 1 d . . . . .
H54 H 0.986069 0.433710 0.602857 0.042 Uiso 1 1 calc R . . . .
C55 C 0.9475(2) 0.3342(2) 0.53954(17) 0.0275(6) Uani 1 1 d . . . . .
H55 H 0.879904 0.342465 0.554881 0.033 Uiso 1 1 calc R . . . .
C56 C 0.84016(19) 0.1480(2) 0.57912(15) 0.0194(5) Uani 1 1 d . . . . .
C57 C 0.9135(2) 0.0946(2) 0.62758(17) 0.0272(6) Uani 1 1 d . . . . .
H57 H 0.972533 0.061948 0.606700 0.033 Uiso 1 1 calc R . . . .
C58 C 0.8989(3) 0.0900(3) 0.70688(18) 0.0357(7) Uani 1 1 d . . . . .
H58 H 0.947973 0.053143 0.741018 0.043 Uiso 1 1 calc R . . . .
C59 C 0.8137(3) 0.1384(3) 0.73645(18) 0.0387(8) Uani 1 1 d . . . . .
H59 H 0.803803 0.133825 0.791033 0.046 Uiso 1 1 calc R . . . .
C60 C 0.7421(2) 0.1937(3) 0.68761(19) 0.0363(7) Uani 1 1 d . . . . .
H60 H 0.684280 0.228528 0.708568 0.044 Uiso 1 1 calc R . . . .
C61 C 0.7550(2) 0.1981(2) 0.60785(17) 0.0269(6) Uani 1 1 d . . . . .
H61 H 0.705970 0.235053 0.573725 0.032 Uiso 1 1 calc R . . . .
C63 C 0.6048(2) 0.0089(2) 0.09997(16) 0.0255(6) Uani 1 1 d . . . . .
C64 C 0.5376(2) 0.0989(2) 0.10117(16) 0.0276(6) Uani 1 1 d . . . . .
C65 C 0.5133(11) 0.1596(10) 0.0336(9) 0.024(2) Uani 0.56(2) 1 d . U P A 1
H65 H 0.461289 0.213962 0.033577 0.029 Uiso 0.56(2) 1 calc R . P A 1
C65A C 0.5248(14) 0.1834(12) 0.0387(12) 0.024(2) Uani 0.44(2) 1 d . U P A 2
H65A H 0.485965 0.245303 0.044767 0.029 Uiso 0.44(2) 1 calc R . P A 2
C66 C 0.5626(13) 0.1440(12) -0.0347(11) 0.025(2) Uani 0.56(2) 1 d . U P A 1
C66A C 0.5732(17) 0.1661(14) -0.0292(14) 0.025(2) Uani 0.44(2) 1 d . U P A 2
C67 C 0.6316(17) 0.0547(11) -0.0379(13) 0.029(2) Uani 0.56(2) 1 d . U P A 1
H67 H 0.663992 0.040367 -0.084964 0.035 Uiso 0.56(2) 1 calc R . P A 1
C67A C 0.629(2) 0.0811(14) -0.0391(17) 0.029(2) Uani 0.44(2) 1 d . U P A 2
H67A H 0.658639 0.074201 -0.088656 0.035 Uiso 0.44(2) 1 calc R . P A 2
C68 C 0.6471(2) -0.0042(2) 0.02578(19) 0.0343(7) Uani 1 1 d . U . . .
H68 H 0.692035 -0.063631 0.023377 0.041 Uiso 0.56(2) 1 calc R . P A 1
H68A H 0.685665 -0.065393 0.017586 0.041 Uiso 0.44(2) 1 calc R . P A 2
C69 C 0.5104(2) 0.3082(2) 0.27972(16) 0.0227(6) Uani 1 1 d . . . . .
C70 C 0.4965(2) 0.3276(2) 0.35838(16) 0.0230(6) Uani 1 1 d . . . . .
C71 C 0.4147(2) 0.3904(2) 0.38223(17) 0.0263(6) Uani 1 1 d . . . . .
H71 H 0.407469 0.401204 0.434720 0.032 Uiso 1 1 calc R . . . .
C72 C 0.3452(2) 0.4362(2) 0.32994(18) 0.0295(6) Uani 1 1 d . . . . .
C73 C 0.3541(2) 0.4209(2) 0.25207(19) 0.0346(7) Uani 1 1 d . . . . .
H73 H 0.305220 0.453221 0.216118 0.042 Uiso 1 1 calc R . . . .
C74 C 0.4333(2) 0.3595(2) 0.22879(19) 0.0340(7) Uani 1 1 d . . . . .
H74 H 0.438068 0.349822 0.176014 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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(5) . ?
Ni1 O1 2.0124(19) . ?
Ni1 O2 2.0419(18) . ?
Ni1 O3 2.049(2) . ?
Ni1 O4 2.1626(19) . ?
Ni1 N5 2.089(2) . ?
Ni1 N6 2.091(2) . ?
Ni2 O1 2.0516(18) . ?
Ni2 O2 2.0019(18) . ?
Ni2 O6 2.0353(19) . ?
Ni2 O7 2.2030(19) . ?
Ni2 N1 2.075(2) . ?
Ni2 N3 2.166(2) . ?
O1 C1 1.333(3) . ?
O2 C12 1.332(3) . ?
O3 C63 1.273(3) . ?
O4 N7 1.239(3) . ?
O5 N7 1.228(3) . ?
O6 C69 1.265(3) . ?
O7 N9 1.242(3) . ?
O8 N9 1.238(3) . ?
O9 N8 1.263(13) . ?
O9A N8A 1.170(15) . ?
O10 N8 1.209(11) . ?
O10 N8A 1.282(14) . ?
O11 N10 1.227(4) . ?
O12 N10 1.223(4) . ?
N1 C6AA 1.336(3) . ?
N1 C17 1.388(3) . ?
N2 C6AA 1.364(3) . ?
N2 C24 1.388(4) . ?
N2 C31 1.440(3) . ?
N3 C41 1.347(3) . ?
N3 C42 1.392(3) . ?
N4 C41 1.369(3) . ?
N4 C49 1.388(3) . ?
N4 C56 1.440(3) . ?
N5 C7 1.476(4) . ?
N5 C8 1.488(3) . ?
N5 C38 1.478(3) . ?
N6 C9 1.482(3) . ?
N6 C10 1.496(4) . ?
N6 C39 1.477(3) . ?
N7 C64 1.445(4) . ?
N8 C66 1.43(2) . ?
N8A C66A 1.49(3) . ?
N9 C70 1.427(3) . ?
N10 C72 1.443(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.399(4) . ?
C2 C6AA 1.466(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.391(4) . ?
C4 C37 1.509(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.510(4) . ?
C8 C9 1.515(4) . ?
C10 C11 1.501(4) . ?
C11 C12 1.409(4) . ?
C11 C16 1.392(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.412(4) . ?
C13 C41 1.472(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.378(4) . ?
C15 C40 1.511(4) . ?
C17 C18 1.470(4) . ?
C17 C24 1.374(4) . ?
C18 C19 1.396(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.384(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.377(4) . ?
C24 C25 1.483(4) . ?
C25 C26 1.383(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.390(5) . ?
C27 C28 1.375(5) . ?
C28 C29 1.362(5) . ?
C29 C30 1.386(4) . ?
C31 C32 1.384(4) . ?
C31 C36 1.378(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.369(6) . ?
C34 C35 1.369(6) . ?
C35 C36 1.385(5) . ?
C42 C43 1.481(4) . ?
C42 C49 1.370(4) . ?
C43 C44 1.383(4) . ?
C43 C48 1.397(4) . ?
C44 C45 1.395(4) . ?
C45 C46 1.370(6) . ?
C46 C47 1.372(6) . ?
C47 C48 1.385(4) . ?
C49 C50 1.473(4) . ?
C50 C51 1.395(4) . ?
C50 C55 1.394(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.373(5) . ?
C53 C54 1.384(5) . ?
C54 C55 1.392(4) . ?
C56 C57 1.386(4) . ?
C56 C61 1.377(4) . ?
C57 C58 1.383(4) . ?
C58 C59 1.373(5) . ?
C59 C60 1.384(5) . ?
C60 C61 1.389(4) . ?
C63 C64 1.426(4) . ?
C63 C68 1.420(4) . ?
C64 C65 1.356(16) . ?
C64 C65A 1.46(2) . ?
C65 C66 1.37(3) . ?
C65A C66A 1.37(3) . ?
C66 C67 1.44(2) . ?
C66A C67A 1.33(3) . ?
C67 C68 1.27(2) . ?
C67A C68 1.50(2) . ?
C69 C70 1.439(4) . ?
C69 C74 1.438(4) . ?
C70 C71 1.395(4) . ?
C71 C72 1.362(4) . ?
C72 C73 1.406(4) . ?
C73 C74 1.356(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 40.52(5) . . ?
O1 Ni1 O2 78.74(7) . . ?
O1 Ni1 O3 95.44(8) . . ?
O1 Ni1 O4 96.46(7) . . ?
O1 Ni1 N5 90.11(8) . . ?
O1 Ni1 N6 168.67(8) . . ?
O2 Ni1 Ni2 39.24(5) . . ?
O2 Ni1 O3 164.91(8) . . ?
O2 Ni1 O4 87.52(7) . . ?
O2 Ni1 N5 104.70(8) . . ?
O2 Ni1 N6 92.01(8) . . ?
O3 Ni1 Ni2 131.23(6) . . ?
O3 Ni1 O4 79.25(8) . . ?
O3 Ni1 N5 89.10(8) . . ?
O3 Ni1 N6 95.10(9) . . ?
O4 Ni1 Ni2 85.59(5) . . ?
N5 Ni1 Ni2 106.46(6) . . ?
N5 Ni1 O4 167.09(8) . . ?
N5 Ni1 N6 85.90(9) . . ?
N6 Ni1 Ni2 131.11(7) . . ?
N6 Ni1 O4 89.59(8) . . ?
O1 Ni2 Ni1 39.59(5) . . ?
O1 Ni2 O7 160.39(8) . . ?
O1 Ni2 N1 87.79(8) . . ?
O1 Ni2 N3 108.51(8) . . ?
O2 Ni2 Ni1 40.18(5) . . ?
O2 Ni2 O1 78.75(7) . . ?
O2 Ni2 O6 93.10(8) . . ?
O2 Ni2 O7 83.42(7) . . ?
O2 Ni2 N1 166.28(8) . . ?
O2 Ni2 N3 88.55(8) . . ?
O6 Ni2 Ni1 86.29(6) . . ?
O6 Ni2 O1 91.92(8) . . ?
O6 Ni2 O7 80.88(7) . . ?
O6 Ni2 N1 84.59(8) . . ?
O6 Ni2 N3 159.41(8) . . ?
O7 Ni2 Ni1 121.23(5) . . ?
N1 Ni2 Ni1 126.09(6) . . ?
N1 Ni2 O7 109.46(8) . . ?
N1 Ni2 N3 98.37(8) . . ?
N3 Ni2 Ni1 107.66(6) . . ?
N3 Ni2 O7 78.92(8) . . ?
Ni1 O1 Ni2 99.89(8) . . ?
C1 O1 Ni1 127.08(16) . . ?
C1 O1 Ni2 119.93(16) . . ?
Ni2 O2 Ni1 100.57(8) . . ?
C12 O2 Ni1 121.38(16) . . ?
C12 O2 Ni2 129.29(16) . . ?
C63 O3 Ni1 118.53(18) . . ?
N7 O4 Ni1 127.29(17) . . ?
C69 O6 Ni2 132.63(19) . . ?
N9 O7 Ni2 133.28(17) . . ?
C6AA N1 Ni2 118.14(17) . . ?
C6AA N1 C17 107.4(2) . . ?
C17 N1 Ni2 129.72(18) . . ?
C6AA N2 C24 108.4(2) . . ?
C6AA N2 C31 126.4(2) . . ?
C24 N2 C31 124.8(2) . . ?
C41 N3 Ni2 112.48(16) . . ?
C41 N3 C42 106.2(2) . . ?
C42 N3 Ni2 123.13(17) . . ?
C41 N4 C49 108.5(2) . . ?
C41 N4 C56 128.7(2) . . ?
C49 N4 C56 122.5(2) . . ?
C7 N5 Ni1 108.53(16) . . ?
C7 N5 C8 109.6(2) . . ?
C7 N5 C38 109.4(2) . . ?
C8 N5 Ni1 102.49(16) . . ?
C38 N5 Ni1 115.77(17) . . ?
C38 N5 C8 110.7(2) . . ?
C9 N6 Ni1 106.35(16) . . ?
C9 N6 C10 112.4(2) . . ?
C10 N6 Ni1 108.57(16) . . ?
C39 N6 Ni1 112.45(18) . . ?
C39 N6 C9 109.4(2) . . ?
C39 N6 C10 107.8(2) . . ?
O4 N7 C64 120.2(2) . . ?
O5 N7 O4 121.3(2) . . ?
O5 N7 C64 118.5(2) . . ?
O9 N8 C66 119.8(12) . . ?
O10 N8 O9 117.0(9) . . ?
O10 N8 C66 123.2(11) . . ?
O9A N8A O10 132.0(12) . . ?
O9A N8A C66A 117.3(14) . . ?
O10 N8A C66A 110.7(12) . . ?
O7 N9 C70 120.3(2) . . ?
O8 N9 O7 120.7(2) . . ?
O8 N9 C70 119.0(2) . . ?
O11 N10 C72 118.7(3) . . ?
O12 N10 O11 123.0(3) . . ?
O12 N10 C72 118.3(3) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 C6 123.5(2) . . ?
C2 C1 C6 117.7(2) . . ?
C1 C2 C6AA 119.7(2) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 C6AA 119.5(2) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C37 121.2(3) . . ?
C5 C4 C37 121.3(3) . . ?
C6 C5 C4 123.4(3) . . ?
C1 C6 C7 123.7(2) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 117.0(2) . . ?
N1 C6AA N2 109.4(2) . . ?
N1 C6AA C2 127.2(2) . . ?
N2 C6AA C2 123.3(2) . . ?
N5 C7 C6 115.6(2) . . ?
N5 C8 C9 109.5(2) . . ?
N6 C9 C8 110.2(2) . . ?
N6 C10 C11 112.7(2) . . ?
C12 C11 C10 119.5(2) . . ?
C16 C11 C10 119.9(2) . . ?
C16 C11 C12 120.6(2) . . ?
O2 C12 C11 118.1(2) . . ?
O2 C12 C13 122.9(2) . . ?
C11 C12 C13 118.9(2) . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 C41 122.8(2) . . ?
C14 C13 C41 119.3(2) . . ?
C15 C14 C13 123.2(3) . . ?
C14 C15 C40 121.2(3) . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 C40 121.1(3) . . ?
C15 C16 C11 121.7(2) . . ?
N1 C17 C18 123.3(2) . . ?
C24 C17 N1 109.0(2) . . ?
C24 C17 C18 127.7(2) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 C23 118.1(3) . . ?
C23 C18 C17 120.4(3) . . ?
C20 C19 C18 121.0(3) . . ?
C21 C20 C19 120.1(3) . . ?
C20 C21 C22 119.4(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C18 121.0(3) . . ?
N2 C24 C25 122.6(2) . . ?
C17 C24 N2 105.9(2) . . ?
C17 C24 C25 131.5(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C30 118.8(3) . . ?
C30 C25 C24 121.3(3) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C26 120.5(3) . . ?
C29 C28 C27 120.0(3) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 C25 120.3(3) . . ?
C32 C31 N2 119.5(3) . . ?
C36 C31 N2 119.1(3) . . ?
C36 C31 C32 121.4(3) . . ?
C31 C32 C33 118.1(3) . . ?
C34 C33 C32 120.8(4) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C36 120.5(4) . . ?
C31 C36 C35 119.0(3) . . ?
N3 C41 N4 109.6(2) . . ?
N3 C41 C13 127.2(2) . . ?
N4 C41 C13 123.1(2) . . ?
N3 C42 C43 126.4(2) . . ?
C49 C42 N3 110.0(2) . . ?
C49 C42 C43 123.4(2) . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 C48 118.4(3) . . ?
C48 C43 C42 120.0(3) . . ?
C43 C44 C45 120.2(3) . . ?
C46 C45 C44 120.6(3) . . ?
C45 C46 C47 119.9(3) . . ?
C46 C47 C48 120.1(4) . . ?
C47 C48 C43 120.8(3) . . ?
N4 C49 C50 124.2(2) . . ?
C42 C49 N4 105.6(2) . . ?
C42 C49 C50 130.2(2) . . ?
C51 C50 C49 119.3(2) . . ?
C55 C50 C49 122.0(2) . . ?
C55 C50 C51 118.6(3) . . ?
C52 C51 C50 120.5(3) . . ?
C53 C52 C51 120.2(3) . . ?
C52 C53 C54 120.2(3) . . ?
C53 C54 C55 119.8(3) . . ?
C54 C55 C50 120.5(3) . . ?
C57 C56 N4 118.5(2) . . ?
C61 C56 N4 119.8(2) . . ?
C61 C56 C57 121.8(3) . . ?
C58 C57 C56 118.7(3) . . ?
C59 C58 C57 120.2(3) . . ?
C58 C59 C60 120.7(3) . . ?
C59 C60 C61 119.8(3) . . ?
C56 C61 C60 118.8(3) . . ?
O3 C63 C64 124.3(3) . . ?
O3 C63 C68 121.1(3) . . ?
C68 C63 C64 114.6(3) . . ?
N7 C64 C65A 113.7(8) . . ?
C63 C64 N7 120.4(3) . . ?
C63 C64 C65A 125.8(8) . . ?
C65 C64 N7 118.7(7) . . ?
C65 C64 C63 119.6(7) . . ?
C64 C65 C66 121.2(13) . . ?
C66A C65A C64 114.5(15) . . ?
N8 C66 C67 120.2(17) . . ?
C65 C66 N8 119.8(14) . . ?
C65 C66 C67 120.0(16) . . ?
C65A C66A N8A 117.0(17) . . ?
C67A C66A N8A 119(2) . . ?
C67A C66A C65A 124(2) . . ?
C68 C67 C66 116.5(17) . . ?
C66A C67A C68 122(2) . . ?
C63 C68 C67A 118.2(10) . . ?
C67 C68 C63 127.4(9) . . ?
O6 C69 C70 127.2(3) . . ?
O6 C69 C74 118.7(3) . . ?
C74 C69 C70 114.1(2) . . ?
N9 C70 C69 122.0(2) . . ?
C71 C70 N9 115.6(2) . . ?
C71 C70 C69 122.3(3) . . ?
C72 C71 C70 119.7(3) . . ?
C71 C72 N10 119.0(3) . . ?
C71 C72 C73 121.1(3) . . ?
C73 C72 N10 119.9(3) . . ?
C74 C73 C72 119.4(3) . . ?
C73 C74 C69 123.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hpmi_pfba
_database_code_depnum_ccdc_archive 'CCDC 2293162'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H56 F10 N6 Ni2 O7'
_chemical_formula_sum            'C76 H56 F10 N6 Ni2 O7'
_chemical_formula_weight         1472.68
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.930(3)
_cell_length_b                   15.514(3)
_cell_length_c                   17.571(4)
_cell_angle_alpha                98.726(7)
_cell_angle_beta                 97.283(7)
_cell_angle_gamma                107.756(7)
_cell_volume                     3766.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.878
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10251
_reflns_number_total             13207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.064
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hmpi_niomeba
_database_code_depnum_ccdc_archive 'CCDC 2293160'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H70 N6 Ni2 O9'
_chemical_formula_sum            'C78 H70 N6 Ni2 O9'
_chemical_formula_weight         1352.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.0623(12)
_cell_length_b                   47.324(4)
_cell_length_c                   11.6909(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.230(2)
_cell_angle_gamma                90
_cell_volume                     7714.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11609
_reflns_number_total             13515
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_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_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.127
_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
_refine_special_details          
;
 Refined as a 2-component twin.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9923(4)
2 0.0077(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hpmi_npclo4
_database_code_depnum_ccdc_archive 'CCDC 2293164'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-09
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H58 N7 Ni2 O5, Cl O4'
_chemical_formula_sum            'C68 H58 Cl N7 Ni2 O9'
_chemical_formula_weight         1270.08
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4310(14)
_cell_length_b                   13.7228(16)
_cell_length_c                   21.986(3)
_cell_angle_alpha                85.922(4)
_cell_angle_beta                 74.860(5)
_cell_angle_gamma                84.965(4)
_cell_volume                     3312.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43590
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9265
_reflns_number_total             11577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11577
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.049
_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)+(0.0680P)²+13.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_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
2. Rigid bond restraints
 Cl1, O6
 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(O8A) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) = Uanis(O7A)
Uanis(O8) = Uanis(O8A)
Uanis(O9) = Uanis(O9A)
4. Others
 Sof(O7A)=Sof(O8A)=Sof(O9A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(O9)=FVAR(1)
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), 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), C66(H66), C67(H67), C68(H68), C65(H65)
5.c Fitted hexagon refined as free rotating group:
 C66(C67,C68,C63,C64,C65)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.67237(5) 0.27237(4) 0.27604(3) 0.02451(15) Uani 1 1 d . . . . .
Ni2 Ni 0.69910(5) 0.48120(3) 0.24430(2) 0.01875(14) Uani 1 1 d . . . . .
O1 O 0.7528(2) 0.38273(18) 0.29505(13) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.6600(3) 0.37807(19) 0.20293(13) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.6660(3) 0.1958(2) 0.35841(15) 0.0318(7) Uani 1 1 d . . . . .
O4 O 0.5130(3) 0.3430(2) 0.33072(15) 0.0322(7) Uani 1 1 d . . . . .
O5 O 0.4339(4) 0.4432(3) 0.40413(19) 0.0561(11) Uani 1 1 d . . . . .
N1 N 0.7231(3) 0.5706(2) 0.29982(16) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.8122(3) 0.6314(2) 0.36395(16) 0.0243(7) Uani 1 1 d . . . . .
N3 N 0.6599(3) 0.5725(2) 0.18480(15) 0.0201(7) Uani 1 1 d . . . . .
N4 N 0.5509(3) 0.6455(2) 0.12428(16) 0.0226(7) Uani 1 1 d . . . . .
N5 N 0.8410(4) 0.2097(3) 0.22782(19) 0.0326(9) Uani 1 1 d . . . . .
N6 N 0.5972(4) 0.1675(3) 0.24171(18) 0.0308(8) Uani 1 1 d . . . . .
N7 N 0.5096(4) 0.3759(3) 0.38330(19) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.8665(4) 0.3838(3) 0.30147(18) 0.0227(8) Uani 1 1 d . . . . .
C2 C 0.9039(4) 0.4706(3) 0.31836(18) 0.0216(8) Uani 1 1 d . . . . .
C3 C 1.0220(4) 0.4730(3) 0.32492(19) 0.0260(9) Uani 1 1 d . . . . .
H3 H 1.047420 0.531974 0.335817 0.031 Uiso 1 1 calc R . . . .
C4 C 1.1025(4) 0.3906(3) 0.3158(2) 0.0288(9) Uani 1 1 d . . . . .
C5 C 1.0631(4) 0.3053(3) 0.2998(2) 0.0327(10) Uani 1 1 d . . . . .
H5 H 1.118142 0.248700 0.293592 0.039 Uiso 1 1 calc R . . . .
C6 C 0.9474(4) 0.2989(3) 0.2925(2) 0.0268(9) Uani 1 1 d . . . . .
C7 C 0.9159(4) 0.2022(3) 0.2749(2) 0.0338(10) Uani 1 1 d . . . . .
H7A H 0.992314 0.162338 0.257524 0.041 Uiso 1 1 calc R . . . .
H7B H 0.871106 0.167013 0.313699 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8187(5) 0.1122(3) 0.2095(3) 0.0437(13) Uani 1 1 d . . . . .
H8A H 0.877100 0.062140 0.221897 0.052 Uiso 1 1 calc R . . . .
H8B H 0.833344 0.113021 0.163044 0.052 Uiso 1 1 calc R . . . .
C9 C 0.6899(5) 0.0835(3) 0.2400(3) 0.0425(12) Uani 1 1 d . . . . .
H9A H 0.671168 0.030858 0.216234 0.051 Uiso 1 1 calc R . . . .
H9B H 0.685057 0.057182 0.283629 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5842(5) 0.1990(3) 0.1780(2) 0.0331(10) Uani 1 1 d . . . . .
H10A H 0.545355 0.147633 0.162373 0.040 Uiso 1 1 calc R . . . .
H10B H 0.666142 0.204755 0.149220 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5102(4) 0.2954(3) 0.1750(2) 0.0276(9) Uani 1 1 d . . . . .
C12 C 0.5590(4) 0.3835(3) 0.18291(18) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.5007(4) 0.4735(3) 0.16713(18) 0.0228(8) Uani 1 1 d . . . . .
C14 C 0.3878(4) 0.4736(3) 0.1534(2) 0.0271(9) Uani 1 1 d . . . . .
H14 H 0.346185 0.534378 0.145731 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3353(4) 0.3877(3) 0.1505(2) 0.0315(10) Uani 1 1 d . . . . .
C16 C 0.4010(5) 0.2993(3) 0.1593(2) 0.0330(10) Uani 1 1 d . . . . .
H16 H 0.368935 0.239708 0.154255 0.040 Uiso 1 1 calc R . . . .
C17 C 0.6573(4) 0.6583(3) 0.32106(18) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.5419(4) 0.6944(3) 0.3063(2) 0.0257(9) Uani 1 1 d . . . . .
C19 C 0.4553(4) 0.6309(3) 0.3046(2) 0.0276(9) Uani 1 1 d . . . . .
H19 H 0.472035 0.562366 0.310552 0.033 Uiso 1 1 calc R . . . .
C20 C 0.3437(4) 0.6668(4) 0.2944(2) 0.0363(11) Uani 1 1 d . . . . .
H20 H 0.285534 0.622510 0.292466 0.044 Uiso 1 1 calc R . . . .
C21 C 0.3175(5) 0.7661(4) 0.2870(2) 0.0410(12) Uani 1 1 d . . . . .
H21 H 0.240777 0.790585 0.280905 0.049 Uiso 1 1 calc R . . . .
C22 C 0.4033(5) 0.8296(4) 0.2884(3) 0.0427(12) Uani 1 1 d . . . . .
H22 H 0.385386 0.898148 0.283164 0.051 Uiso 1 1 calc R . . . .
C23 C 0.5152(5) 0.7951(3) 0.2975(2) 0.0358(11) Uani 1 1 d . . . . .
H23 H 0.574043 0.839770 0.297694 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7138(4) 0.6964(3) 0.3607(2) 0.0231(8) Uani 1 1 d . . . . .
C25 C 0.6858(4) 0.7844(3) 0.3984(2) 0.0311(10) Uani 1 1 d . . . . .
C26 C 0.7189(6) 0.8745(4) 0.3727(3) 0.0451(13) Uani 1 1 d . . . . .
H26 H 0.758594 0.881510 0.329078 0.054 Uiso 1 1 calc R . . . .
C27 C 0.6958(7) 0.9559(4) 0.4090(3) 0.0563(16) Uani 1 1 d . . . . .
H27 H 0.716465 1.018425 0.389797 0.068 Uiso 1 1 calc R . . . .
C28 C 0.6432(5) 0.9464(4) 0.4725(3) 0.0523(15) Uani 1 1 d . . . . .
H28 H 0.629475 1.001959 0.497568 0.063 Uiso 1 1 calc R . . . .
C29 C 0.6103(6) 0.8560(5) 0.4999(3) 0.0603(17) Uani 1 1 d . . . . .
H29 H 0.573195 0.849176 0.543868 0.072 Uiso 1 1 calc R . . . .
C30 C 0.6314(5) 0.7749(4) 0.4632(3) 0.0463(13) Uani 1 1 d . . . . .
H30 H 0.608844 0.712643 0.482190 0.056 Uiso 1 1 calc R . . . .
C31 C 0.8811(4) 0.6402(3) 0.4094(2) 0.0290(10) Uani 1 1 d . . . . .
C32 C 0.8550(5) 0.5842(4) 0.4647(2) 0.0414(12) Uani 1 1 d . . . . .
H32 H 0.796956 0.536353 0.471864 0.050 Uiso 1 1 calc R . . . .
C33 C 0.9157(6) 0.5993(5) 0.5101(3) 0.0586(16) Uani 1 1 d . . . . .
H33 H 0.899664 0.561063 0.548736 0.070 Uiso 1 1 calc R . . . .
C34 C 0.9981(7) 0.6687(5) 0.4993(4) 0.068(2) Uani 1 1 d . . . . .
H34 H 1.039203 0.678386 0.530581 0.081 Uiso 1 1 calc R . . . .
C35 C 1.0221(7) 0.7241(5) 0.4446(4) 0.075(2) Uani 1 1 d . . . . .
H35 H 1.078670 0.772994 0.438038 0.090 Uiso 1 1 calc R . . . .
C36 C 0.9649(5) 0.7100(4) 0.3983(3) 0.0516(15) Uani 1 1 d . . . . .
H36 H 0.982884 0.747590 0.359409 0.062 Uiso 1 1 calc R . . . .
C37 C 0.8151(4) 0.5555(3) 0.32742(19) 0.0212(8) Uani 1 1 d . . . . .
C38 C 1.2306(4) 0.3923(4) 0.3229(2) 0.0385(11) Uani 1 1 d . . . . .
H38A H 1.288657 0.386840 0.281521 0.058 Uiso 1 1 calc GR . . . .
H38B H 1.246987 0.337273 0.351153 0.058 Uiso 1 1 calc GR . . . .
H38C H 1.238968 0.454034 0.340750 0.058 Uiso 1 1 calc GR . . . .
C39 C 0.9069(5) 0.2652(4) 0.1699(2) 0.0399(11) Uani 1 1 d . . . . .
H39A H 0.857041 0.273335 0.139486 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.984131 0.228858 0.150979 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.922795 0.329660 0.181097 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.4790(5) 0.1382(4) 0.2822(3) 0.0412(12) Uani 1 1 d . . . . .
H40A H 0.488116 0.116815 0.324287 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.452048 0.084309 0.263483 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.418548 0.194175 0.285565 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.2136(5) 0.3891(4) 0.1361(3) 0.0428(12) Uani 1 1 d . . . . .
H41A H 0.148934 0.396769 0.175072 0.064 Uiso 1 1 calc GR . . . .
H41B H 0.207049 0.327448 0.117665 0.064 Uiso 1 1 calc GR . . . .
H41C H 0.205385 0.443959 0.106043 0.064 Uiso 1 1 calc GR . . . .
C42 C 0.5670(4) 0.5631(3) 0.16055(18) 0.0211(8) Uani 1 1 d . . . . .
C43 C 0.7070(4) 0.6622(3) 0.16330(19) 0.0232(8) Uani 1 1 d . . . . .
C44 C 0.8182(4) 0.6929(3) 0.17638(19) 0.0248(9) Uani 1 1 d . . . . .
C45 C 0.9173(4) 0.6256(3) 0.1758(2) 0.0308(10) Uani 1 1 d . . . . .
H45 H 0.913529 0.559525 0.166655 0.037 Uiso 1 1 calc R . . . .
C46 C 1.0210(5) 0.6548(4) 0.1885(2) 0.0400(12) Uani 1 1 d . . . . .
H46 H 1.087834 0.608551 0.188454 0.048 Uiso 1 1 calc R . . . .
C47 C 1.0275(5) 0.7505(4) 0.2011(2) 0.0402(12) Uani 1 1 d . . . . .
H47 H 1.098723 0.770322 0.209839 0.048 Uiso 1 1 calc R . . . .
C48 C 0.9307(5) 0.8178(4) 0.2009(2) 0.0382(11) Uani 1 1 d . . . . .
H48 H 0.935498 0.884097 0.209368 0.046 Uiso 1 1 calc R . . . .
C49 C 0.8265(5) 0.7891(3) 0.1886(2) 0.0333(10) Uani 1 1 d . . . . .
H49 H 0.760124 0.835926 0.188499 0.040 Uiso 1 1 calc R . . . .
C50 C 0.6389(4) 0.7084(3) 0.1259(2) 0.0247(9) Uani 1 1 d . . . . .
C51 C 0.6527(4) 0.7999(3) 0.0856(2) 0.0310(10) Uani 1 1 d . . . . .
C52 C 0.5856(6) 0.8857(4) 0.1058(3) 0.0497(14) Uani 1 1 d . . . . .
H52 H 0.534106 0.888056 0.147353 0.060 Uiso 1 1 calc R . . . .
C53 C 0.5939(7) 0.9689(4) 0.0649(4) 0.0628(19) Uani 1 1 d . . . . .
H53 H 0.547440 1.027778 0.078643 0.075 Uiso 1 1 calc R . . . .
C54 C 0.6686(7) 0.9659(5) 0.0053(4) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.673830 1.022560 -0.022460 0.083 Uiso 1 1 calc R . . . .
C55 C 0.7357(7) 0.8812(5) -0.0142(3) 0.071(2) Uani 1 1 d . . . . .
H55 H 0.788048 0.879117 -0.055584 0.085 Uiso 1 1 calc R . . . .
C56 C 0.7280(6) 0.7989(4) 0.0257(3) 0.0505(14) Uani 1 1 d . . . . .
H56 H 0.775407 0.740573 0.011611 0.061 Uiso 1 1 calc R . . . .
C57 C 0.4667(4) 0.6673(3) 0.0860(2) 0.0253(9) Uani 1 1 d . . . . .
C58 C 0.3693(4) 0.7353(3) 0.1053(2) 0.0320(10) Uani 1 1 d . . . . .
H58 H 0.356327 0.765352 0.144392 0.038 Uiso 1 1 calc R . . . .
C59 C 0.2912(5) 0.7589(4) 0.0672(3) 0.0428(12) Uani 1 1 d . . . . .
H59 H 0.223704 0.805061 0.080224 0.051 Uiso 1 1 calc R . . . .
C60 C 0.3109(5) 0.7157(4) 0.0104(3) 0.0472(13) Uani 1 1 d . . . . .
H60 H 0.257200 0.732480 -0.015809 0.057 Uiso 1 1 calc R . . . .
C61 C 0.4083(5) 0.6482(4) -0.0085(2) 0.0461(13) Uani 1 1 d . . . . .
H61 H 0.420650 0.617956 -0.047456 0.055 Uiso 1 1 calc R . . . .
C62 C 0.4881(4) 0.6242(3) 0.0288(2) 0.0324(10) Uani 1 1 d . . . . .
H62 H 0.556356 0.578957 0.015356 0.039 Uiso 1 1 calc R . . . .
C66 C 0.6491(4) 0.3476(3) 0.51565(14) 0.0568(16) Uani 1 1 d . . . . .
H66 H 0.647695 0.382495 0.551666 0.068 Uiso 1 1 calc R . . . .
C67 C 0.7096(3) 0.2552(3) 0.50769(15) 0.0526(14) Uani 1 1 d G . . . .
H67 H 0.749479 0.226871 0.538265 0.063 Uiso 1 1 calc R . . . .
C68 C 0.7117(3) 0.20410(19) 0.45498(16) 0.0422(12) Uani 1 1 d G . . . .
H68 H 0.753020 0.140919 0.449542 0.051 Uiso 1 1 calc R . . . .
C63 C 0.6533(3) 0.2455(2) 0.41024(12) 0.0323(10) Uani 1 1 d G . . . .
C64 C 0.5929(3) 0.3379(2) 0.41820(13) 0.0355(11) Uani 1 1 d G . . . .
C65 C 0.5908(3) 0.3890(2) 0.47090(16) 0.0521(14) Uani 1 1 d G . . . .
H65 H 0.549450 0.452167 0.476342 0.063 Uiso 1 1 calc R . . . .
Cl1 Cl 1.20034(14) 0.01401(9) 0.19641(6) 0.0482(3) Uani 1 1 d . U . . .
O6 O 1.1240(6) -0.0316(4) 0.2540(3) 0.0957(14) Uani 1 1 d . U . . .
O7 O 1.2882(13) -0.0528(10) 0.1668(6) 0.122(3) Uani 0.615(6) 1 d . U P A 1
O7A O 1.3393(19) 0.0240(15) 0.1791(9) 0.122(3) Uani 0.385(6) 1 d . U P A 2
O8 O 1.1113(8) 0.0470(7) 0.1625(4) 0.078(2) Uani 0.615(6) 1 d . U P A 1
O8A O 1.2287(15) -0.0652(11) 0.1558(7) 0.078(2) Uani 0.385(6) 1 d . U P A 2
O9 O 1.2399(9) 0.0849(7) 0.2206(5) 0.094(2) Uani 0.615(6) 1 d . U P A 1
O9A O 1.1633(15) 0.1075(12) 0.1671(8) 0.094(2) Uani 0.385(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9241(8) . ?
Ni1 O1 1.962(3) . ?
Ni1 O2 2.112(3) . ?
Ni1 O3 2.016(3) . ?
Ni1 O4 2.102(3) . ?
Ni1 N5 2.086(4) . ?
Ni1 N6 2.022(4) . ?
Ni2 O1 1.856(3) . ?
Ni2 O2 1.881(3) . ?
Ni2 N1 1.875(3) . ?
Ni2 N3 1.859(3) . ?
O1 C1 1.345(5) . ?
O2 C12 1.332(5) . ?
O3 C63 1.338(4) . ?
O4 N7 1.261(5) . ?
O5 N7 1.235(5) . ?
N1 C17 1.404(5) . ?
N1 C37 1.340(5) . ?
N2 C24 1.387(5) . ?
N2 C31 1.441(5) . ?
N2 C37 1.353(5) . ?
N3 C42 1.326(5) . ?
N3 C43 1.389(5) . ?
N4 C42 1.364(5) . ?
N4 C50 1.390(5) . ?
N4 C57 1.436(5) . ?
N5 C7 1.499(6) . ?
N5 C8 1.486(6) . ?
N5 C39 1.494(6) . ?
N6 C9 1.491(6) . ?
N6 C10 1.478(6) . ?
N6 C40 1.482(6) . ?
N7 C64 1.416(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.413(6) . ?
C2 C3 1.398(6) . ?
C2 C37 1.466(6) . ?
C3 C4 1.385(6) . ?
C4 C5 1.389(7) . ?
C4 C38 1.516(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.507(6) . ?
C8 C9 1.523(8) . ?
C10 C11 1.513(6) . ?
C11 C12 1.414(6) . ?
C11 C16 1.376(6) . ?
C12 C13 1.417(6) . ?
C13 C14 1.401(6) . ?
C13 C42 1.480(5) . ?
C14 C15 1.380(6) . ?
C15 C16 1.399(7) . ?
C15 C41 1.505(6) . ?
C17 C18 1.476(6) . ?
C17 C24 1.366(6) . ?
C18 C19 1.383(6) . ?
C18 C23 1.400(6) . ?
C19 C20 1.395(6) . ?
C20 C21 1.377(7) . ?
C21 C22 1.376(7) . ?
C22 C23 1.384(7) . ?
C24 C25 1.478(6) . ?
C25 C26 1.364(7) . ?
C25 C30 1.401(7) . ?
C26 C27 1.385(7) . ?
C27 C28 1.370(9) . ?
C28 C29 1.379(9) . ?
C29 C30 1.387(7) . ?
C31 C32 1.369(7) . ?
C31 C36 1.379(7) . ?
C32 C33 1.392(7) . ?
C33 C34 1.364(10) . ?
C34 C35 1.355(10) . ?
C35 C36 1.378(8) . ?
C43 C44 1.476(6) . ?
C43 C50 1.362(6) . ?
C44 C45 1.395(6) . ?
C44 C49 1.382(6) . ?
C45 C46 1.384(7) . ?
C46 C47 1.373(7) . ?
C47 C48 1.378(7) . ?
C48 C49 1.383(7) . ?
C50 C51 1.482(6) . ?
C51 C52 1.382(7) . ?
C51 C56 1.372(7) . ?
C52 C53 1.395(8) . ?
C53 C54 1.365(11) . ?
C54 C55 1.367(11) . ?
C55 C56 1.373(8) . ?
C57 C58 1.385(6) . ?
C57 C62 1.382(6) . ?
C58 C59 1.380(7) . ?
C59 C60 1.378(8) . ?
C60 C61 1.380(8) . ?
C61 C62 1.383(7) . ?
C66 C67 1.3900 . ?
C66 C65 1.3900 . ?
C67 C68 1.3900 . ?
C68 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
Cl1 O6 1.471(6) . ?
Cl1 O7 1.362(13) . ?
Cl1 O7A 1.55(2) . ?
Cl1 O8 1.437(9) . ?
Cl1 O8A 1.418(15) . ?
Cl1 O9 1.308(10) . ?
Cl1 O9A 1.473(16) . ?

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 38.70(8) . . ?
O1 Ni1 O2 76.58(11) . . ?
O1 Ni1 O3 95.88(12) . . ?
O1 Ni1 O4 84.71(12) . . ?
O1 Ni1 N5 89.61(13) . . ?
O1 Ni1 N6 170.64(14) . . ?
O2 Ni1 Ni2 39.92(7) . . ?
O3 Ni1 Ni2 129.69(9) . . ?
O3 Ni1 O2 167.18(12) . . ?
O3 Ni1 O4 81.80(13) . . ?
O3 Ni1 N5 95.86(14) . . ?
O3 Ni1 N6 93.16(14) . . ?
O4 Ni1 Ni2 75.14(9) . . ?
O4 Ni1 O2 87.13(12) . . ?
N5 Ni1 Ni2 102.16(10) . . ?
N5 Ni1 O2 94.46(14) . . ?
N5 Ni1 O4 173.58(14) . . ?
N6 Ni1 Ni2 133.91(10) . . ?
N6 Ni1 O2 94.95(13) . . ?
N6 Ni1 O4 99.01(14) . . ?
N6 Ni1 N5 87.06(15) . . ?
O1 Ni2 Ni1 41.36(8) . . ?
O1 Ni2 O2 85.09(12) . . ?
O1 Ni2 N1 87.34(13) . . ?
O1 Ni2 N3 172.60(14) . . ?
O2 Ni2 Ni1 46.09(8) . . ?
N1 Ni2 Ni1 124.23(10) . . ?
N1 Ni2 O2 168.91(13) . . ?
N3 Ni2 Ni1 136.38(10) . . ?
N3 Ni2 O2 91.08(13) . . ?
N3 Ni2 N1 97.30(14) . . ?
Ni2 O1 Ni1 99.95(13) . . ?
C1 O1 Ni1 128.5(2) . . ?
C1 O1 Ni2 118.0(2) . . ?
Ni2 O2 Ni1 94.00(12) . . ?
C12 O2 Ni1 117.0(2) . . ?
C12 O2 Ni2 121.7(2) . . ?
C63 O3 Ni1 118.3(2) . . ?
N7 O4 Ni1 121.3(3) . . ?
C17 N1 Ni2 131.0(3) . . ?
C37 N1 Ni2 121.1(3) . . ?
C37 N1 C17 107.9(3) . . ?
C24 N2 C31 121.6(3) . . ?
C37 N2 C24 109.0(3) . . ?
C37 N2 C31 128.4(3) . . ?
C42 N3 Ni2 121.6(3) . . ?
C42 N3 C43 108.5(3) . . ?
C43 N3 Ni2 129.6(3) . . ?
C42 N4 C50 108.1(3) . . ?
C42 N4 C57 129.4(3) . . ?
C50 N4 C57 122.4(3) . . ?
C7 N5 Ni1 104.6(3) . . ?
C8 N5 Ni1 106.4(3) . . ?
C8 N5 C7 112.5(4) . . ?
C8 N5 C39 108.3(4) . . ?
C39 N5 Ni1 116.5(3) . . ?
C39 N5 C7 108.7(4) . . ?
C9 N6 Ni1 101.4(3) . . ?
C10 N6 Ni1 109.8(3) . . ?
C10 N6 C9 111.9(4) . . ?
C10 N6 C40 109.7(4) . . ?
C40 N6 Ni1 115.0(3) . . ?
C40 N6 C9 108.9(4) . . ?
O4 N7 C64 120.9(3) . . ?
O5 N7 O4 119.5(4) . . ?
O5 N7 C64 119.6(4) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 121.0(4) . . ?
C2 C1 C6 119.9(4) . . ?
C1 C2 C37 117.0(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C37 123.3(4) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C38 121.4(4) . . ?
C5 C4 C38 120.2(4) . . ?
C6 C5 C4 123.1(4) . . ?
C1 C6 C7 124.1(4) . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 117.9(4) . . ?
N5 C7 C6 114.8(4) . . ?
N5 C8 C9 112.6(4) . . ?
N6 C9 C8 112.6(4) . . ?
N6 C10 C11 114.2(4) . . ?
C12 C11 C10 119.5(4) . . ?
C16 C11 C10 120.8(4) . . ?
C16 C11 C12 119.5(4) . . ?
O2 C12 C11 118.6(4) . . ?
O2 C12 C13 122.9(3) . . ?
C11 C12 C13 118.5(4) . . ?
C12 C13 C42 118.1(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C42 122.4(4) . . ?
C15 C14 C13 121.8(4) . . ?
C14 C15 C16 117.8(4) . . ?
C14 C15 C41 121.2(4) . . ?
C16 C15 C41 121.0(4) . . ?
C11 C16 C15 122.5(4) . . ?
N1 C17 C18 123.9(3) . . ?
C24 C17 N1 107.7(3) . . ?
C24 C17 C18 128.2(4) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 C17 119.9(4) . . ?
C18 C19 C20 120.5(4) . . ?
C21 C20 C19 120.3(5) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 120.9(5) . . ?
C22 C23 C18 120.1(5) . . ?
N2 C24 C25 120.5(4) . . ?
C17 C24 N2 106.6(3) . . ?
C17 C24 C25 132.8(4) . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 C30 118.4(4) . . ?
C30 C25 C24 119.6(4) . . ?
C25 C26 C27 121.3(5) . . ?
C28 C27 C26 120.2(5) . . ?
C27 C28 C29 119.7(5) . . ?
C28 C29 C30 119.9(6) . . ?
C29 C30 C25 120.3(5) . . ?
C32 C31 N2 119.1(4) . . ?
C32 C31 C36 121.6(5) . . ?
C36 C31 N2 119.1(4) . . ?
C31 C32 C33 118.2(5) . . ?
C34 C33 C32 120.3(6) . . ?
C35 C34 C33 120.8(6) . . ?
C34 C35 C36 120.4(6) . . ?
C35 C36 C31 118.7(6) . . ?
N1 C37 N2 108.7(3) . . ?
N1 C37 C2 124.8(3) . . ?
N2 C37 C2 126.4(4) . . ?
N3 C42 N4 108.9(3) . . ?
N3 C42 C13 124.8(4) . . ?
N4 C42 C13 126.1(4) . . ?
N3 C43 C44 123.0(3) . . ?
C50 C43 N3 107.9(3) . . ?
C50 C43 C44 128.8(4) . . ?
C45 C44 C43 120.6(4) . . ?
C49 C44 C43 120.5(4) . . ?
C49 C44 C45 118.9(4) . . ?
C46 C45 C44 120.3(4) . . ?
C47 C46 C45 120.2(5) . . ?
C46 C47 C48 120.0(5) . . ?
C47 C48 C49 120.2(5) . . ?
C44 C49 C48 120.5(5) . . ?
N4 C50 C51 120.7(4) . . ?
C43 C50 N4 106.7(3) . . ?
C43 C50 C51 132.2(4) . . ?
C52 C51 C50 121.0(5) . . ?
C56 C51 C50 119.9(4) . . ?
C56 C51 C52 119.0(5) . . ?
C51 C52 C53 119.7(6) . . ?
C54 C53 C52 120.3(6) . . ?
C53 C54 C55 119.7(5) . . ?
C54 C55 C56 120.3(7) . . ?
C51 C56 C55 120.9(6) . . ?
C58 C57 N4 119.4(4) . . ?
C62 C57 N4 119.4(4) . . ?
C62 C57 C58 121.2(4) . . ?
C59 C58 C57 119.2(5) . . ?
C60 C59 C58 120.2(5) . . ?
C59 C60 C61 120.2(5) . . ?
C60 C61 C62 120.5(5) . . ?
C57 C62 C61 118.8(5) . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C63 C68 C67 120.0 . . ?
O3 C63 C68 117.1(2) . . ?
O3 C63 C64 122.7(2) . . ?
C68 C63 C64 120.0 . . ?
C63 C64 N7 123.3(3) . . ?
C63 C64 C65 120.0 . . ?
C65 C64 N7 115.3(3) . . ?
C64 C65 C66 120.0 . . ?
O6 Cl1 O7A 128.3(8) . . ?
O6 Cl1 O9A 122.8(7) . . ?
O7 Cl1 O6 110.0(6) . . ?
O7 Cl1 O8 114.9(7) . . ?
O8 Cl1 O6 101.2(4) . . ?
O8A Cl1 O6 101.5(7) . . ?
O8A Cl1 O7A 85.4(10) . . ?
O8A Cl1 O9A 114.6(9) . . ?
O9 Cl1 O6 100.1(5) . . ?
O9 Cl1 O7 115.0(8) . . ?
O9 Cl1 O8 113.5(6) . . ?
O9A Cl1 O7A 98.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pmi_tnp
_database_code_depnum_ccdc_archive 'CCDC 2293166'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 N12 Ni2 O16'
_chemical_formula_sum            'C74 H58 N12 Ni2 O16'
_chemical_formula_weight         1488.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0031(12)
_cell_length_b                   16.2239(15)
_cell_length_c                   17.5740(16)
_cell_angle_alpha                75.096(3)
_cell_angle_beta                 84.014(3)
_cell_angle_gamma                75.408(3)
_cell_volume                     3730.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.7278.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.515
_diffrn_reflns_theta_min         2.655
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10828
_reflns_number_total             15307
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15307
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.016
_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)+(0.1030P)²+2.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          ?
_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
2. Restrained distances
 N8A-C66A \\sim N8-C66
 with sigma of 0.02
 O3A-C63A \\sim O3-C63
 with sigma of 0.02
 O4A-N7A \\sim O4-N7
 with sigma of 0.02
 O5-N7 \\sim O5A-N7A
 with sigma of 0.02
 N9A-C68A \\sim N9-C68
 with sigma of 0.02
 O12-N9 \\sim O12A-N9A
 with sigma of 0.02
 O11A-N9A \\sim O11-N9
 with sigma of 0.02
 O12-O11 \\sim O11A-O12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C35A)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N11A)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O14A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N7) \\sim
Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(O10) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(O4A) \\sim Ueq,
Uanis(N7A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C65A)
\\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C67A) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(O10A)
\\sim Ueq, Uanis(O9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O12A) \\sim Ueq, Uanis(N9A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C36) = Uanis(C36A)
Uanis(C35) = Uanis(C35A)
Uanis(C34) = Uanis(C34A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(O13) = Uanis(O13A)
Uanis(N11) = Uanis(N11A)
Uanis(O14) = Uanis(O14A)
Uanis(C31) = Uanis(C31A)
Uanis(O4) = Uanis(O4A)
Uanis(N7) = Uanis(N7A)
Uanis(O5) = Uanis(O5A)
Uanis(C64) = Uanis(C64A)
Uanis(C65) = Uanis(C65A)
Uanis(C63) = Uanis(C63A)
Uanis(O3) = Uanis(O3A)
Uanis(C68) = Uanis(C68A)
Uanis(C67) = Uanis(C67A)
Uanis(C66) = Uanis(C66A)
Uanis(N8) = Uanis(N8A)
Uanis(O9) = Uanis(O9A)
Uanis(O10) = Uanis(O10A)
Uanis(N9) = Uanis(N9A)
Uanis(O12) = Uanis(O12A)
Uanis(O11) = Uanis(O11A)
4. Others
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(H36)=FVAR(1)
 Sof(O13A)=Sof(O14A)=Sof(N11A)=1-FVAR(2)
 Sof(O13)=Sof(O14)=Sof(N11)=FVAR(2)
 Sof(C31A)=1-FVAR(3)
 Sof(C31)=FVAR(3)
 Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O9A)=Sof(O10A)=Sof(N7A)=Sof(N8A)=Sof(C64A)=
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(C63A)=1-FVAR(4)
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O9)=Sof(O10)=Sof(N7)=Sof(N8)=Sof(C63)=Sof(C64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(C68)=FVAR(4)
 Sof(O11A)=Sof(O12A)=Sof(N9A)=1-FVAR(5)
 Sof(O11)=Sof(O12)=Sof(N9)=FVAR(5)
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), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), 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),
 C32A(H32A), C59(H59), C33A(H33A), C60(H60), C34A(H34A), C61(H61), C35A(H35A),
 C62(H62), C36A(H36A), C65A(H65A), C67A(H67A), C65(H65), C67(H67), C71(H71),
 C73(H73)
5.c Fitted hexagon refined as free rotating group:
 C64A(C65A,C66A,C67A,C68A,C63A)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.84481(3) 0.45959(3) 0.74281(2) 0.02522(12) Uani 1 1 d . . . . .
Ni2 Ni 0.71121(3) 0.63816(3) 0.66139(2) 0.02273(12) Uani 1 1 d . . . . .
O1 O 0.72663(15) 0.55012(15) 0.76773(13) 0.0239(5) Uani 1 1 d . . . . .
O2 O 0.81498(16) 0.53886(15) 0.63319(12) 0.0247(5) Uani 1 1 d . . . . .
O3 O 0.8903(3) 0.4013(2) 0.8551(2) 0.0290(7) Uani 0.871(6) 1 d D U P A 1
O3A O 0.888(2) 0.4323(17) 0.8574(17) 0.0290(7) Uani 0.129(6) 1 d D U P A 2
O4 O 0.9453(3) 0.5343(2) 0.7499(2) 0.0269(8) Uani 0.871(6) 1 d D U P A 1
O4A O 0.935(3) 0.5626(19) 0.7413(18) 0.0269(8) Uani 0.129(6) 1 d D U P A 2
O5 O 0.9934(3) 0.6250(3) 0.7988(2) 0.0393(9) Uani 0.871(6) 1 d D U P A 1
O5A O 0.990(2) 0.6579(19) 0.780(2) 0.0393(9) Uani 0.129(6) 1 d D U P A 2
O6 O 0.81014(18) 0.69835(16) 0.69110(14) 0.0317(5) Uani 1 1 d . . . . .
O7 O 0.75352(19) 0.71272(17) 0.54362(14) 0.0352(6) Uani 1 1 d . . . . .
O8 O 0.8485(2) 0.7609(2) 0.44700(16) 0.0486(7) Uani 1 1 d . . . . .
O9 O 0.8442(7) 0.6827(4) 1.0458(5) 0.090(3) Uani 0.871(6) 1 d . U P A 1
O9A O 0.868(4) 0.727(3) 1.018(2) 0.090(3) Uani 0.129(6) 1 d . U P A 2
O10 O 0.8545(3) 0.5646(4) 1.1422(3) 0.0688(14) Uani 0.871(6) 1 d . U P A 1
O10A O 0.838(2) 0.626(3) 1.1198(19) 0.0688(14) Uani 0.129(6) 1 d . U P A 2
O11 O 0.8203(4) 0.3004(4) 1.0733(3) 0.0885(16) Uani 0.888(6) 1 d D U P A 1
O11A O 0.862(3) 0.352(3) 1.0932(16) 0.0885(16) Uani 0.112(6) 1 d D U P A 2
O12 O 0.9305(4) 0.2657(3) 0.9861(3) 0.0914(17) Uani 0.888(6) 1 d D U P A 1
O12A O 0.841(4) 0.304(2) 0.997(2) 0.0914(17) Uani 0.112(6) 1 d D U P A 2
O13 O 1.069(2) 0.9271(19) 0.4574(11) 0.055(4) Uani 0.60(2) 1 d . U P B 1
O13A O 1.078(3) 0.922(3) 0.480(2) 0.055(4) Uani 0.40(2) 1 d . U P B 2
O14 O 1.1167(11) 0.9266(10) 0.5719(10) 0.063(3) Uani 0.60(2) 1 d . U P B 1
O14A O 1.1003(16) 0.9401(16) 0.5981(14) 0.063(3) Uani 0.40(2) 1 d . U P B 2
O15 O 0.9410(3) 0.8060(3) 0.8167(2) 0.0773(11) Uani 1 1 d . . . . .
O16 O 0.7971(3) 0.7859(2) 0.8039(2) 0.0630(9) Uani 1 1 d . . . . .
N1 N 0.6096(2) 0.72569(17) 0.71194(15) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.5403(2) 0.76807(18) 0.81789(16) 0.0281(6) Uani 1 1 d . . . . .
N3 N 0.61038(19) 0.60864(17) 0.59356(15) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.59104(19) 0.63687(18) 0.46502(15) 0.0231(5) Uani 1 1 d . . . . .
N5 N 0.75916(19) 0.36895(18) 0.75978(16) 0.0256(6) Uani 1 1 d . . . . .
N6 N 0.9556(2) 0.3688(2) 0.69808(16) 0.0288(6) Uani 1 1 d . . . . .
N7 N 0.9496(3) 0.5662(3) 0.8067(2) 0.0293(9) Uani 0.871(6) 1 d D U P A 1
N7A N 0.949(3) 0.597(2) 0.7936(18) 0.0293(9) Uani 0.129(6) 1 d D U P A 2
N8 N 0.8558(3) 0.6023(5) 1.0718(3) 0.0553(14) Uani 0.871(6) 1 d D U P A 1
N8A N 0.857(4) 0.655(5) 1.052(4) 0.0553(14) Uani 0.129(6) 1 d D U P A 2
N9 N 0.8768(4) 0.3202(4) 1.0175(2) 0.0522(11) Uani 0.888(6) 1 d D U P A 1
N9A N 0.866(4) 0.364(2) 1.0192(16) 0.0522(11) Uani 0.112(6) 1 d D U P A 2
N10 N 0.8232(2) 0.74789(19) 0.51756(18) 0.0334(7) Uani 1 1 d . . . . .
N11 N 1.0630(11) 0.9084(9) 0.5284(10) 0.040(2) Uani 0.60(2) 1 d . U P B 1
N11A N 1.0625(18) 0.9121(15) 0.5545(12) 0.040(2) Uani 0.40(2) 1 d . U P B 2
N12 N 0.8784(3) 0.7961(3) 0.7773(2) 0.0537(10) Uani 1 1 d . . . . .
C1 C 0.6452(2) 0.5362(2) 0.81157(17) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.5710(2) 0.6079(2) 0.82548(17) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.4861(2) 0.5941(2) 0.87174(18) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.437081 0.643419 0.880812 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4716(2) 0.5107(2) 0.90465(18) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.5444(2) 0.4410(2) 0.88967(18) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.535093 0.383390 0.911307 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6306(2) 0.4500(2) 0.84480(18) 0.0229(6) Uani 1 1 d . . . . .
C7 C 0.7038(2) 0.3666(2) 0.8365(2) 0.0281(7) Uani 1 1 d . . . . .
H7A H 0.752104 0.350446 0.878201 0.034 Uiso 1 1 calc R . . . .
H7B H 0.667840 0.319316 0.846360 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8342(3) 0.2846(2) 0.7642(2) 0.0320(7) Uani 1 1 d . . . . .
H8A H 0.801535 0.238150 0.761086 0.038 Uiso 1 1 calc R . . . .
H8B H 0.867124 0.266544 0.815026 0.038 Uiso 1 1 calc R . . . .
C9 C 0.9103(3) 0.2962(2) 0.6964(2) 0.0325(8) Uani 1 1 d . . . . .
H9A H 0.962201 0.241165 0.700775 0.039 Uiso 1 1 calc R . . . .
H9B H 0.878203 0.309139 0.645715 0.039 Uiso 1 1 calc R . . . .
C10 C 0.9888(2) 0.4138(2) 0.6179(2) 0.0303(7) Uani 1 1 d . . . . .
H10A H 1.045899 0.373264 0.598555 0.036 Uiso 1 1 calc R . . . .
H10B H 1.011162 0.465661 0.621865 0.036 Uiso 1 1 calc R . . . .
C11 C 0.9092(2) 0.4427(2) 0.55913(19) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.8228(2) 0.5061(2) 0.56988(18) 0.0230(6) Uani 1 1 d . . . . .
C13 C 0.7472(2) 0.5294(2) 0.51581(19) 0.0244(6) Uani 1 1 d . . . . .
C14 C 0.7610(2) 0.4859(2) 0.45424(18) 0.0243(6) Uani 1 1 d . . . . .
H14 H 0.708744 0.498506 0.419557 0.029 Uiso 1 1 calc R . . . .
C15 C 0.8466(2) 0.4261(2) 0.44202(19) 0.0273(7) Uani 1 1 d . . . . .
C16 C 0.9203(2) 0.4051(2) 0.49517(19) 0.0264(7) Uani 1 1 d . . . . .
H16 H 0.979983 0.363943 0.487715 0.032 Uiso 1 1 calc R . . . .
C17 C 0.5983(3) 0.8626(2) 0.5480(2) 0.0349(8) Uani 1 1 d . . . . .
H17 H 0.563199 0.819962 0.546838 0.042 Uiso 1 1 calc R . . . .
C18 C 0.6258(3) 0.9142(3) 0.4785(2) 0.0413(9) Uani 1 1 d . . . . .
H18 H 0.610159 0.906433 0.429833 0.050 Uiso 1 1 calc R . . . .
C19 C 0.6766(3) 0.9778(3) 0.4785(2) 0.0438(10) Uani 1 1 d . . . . .
H19 H 0.695544 1.013402 0.430178 0.053 Uiso 1 1 calc R . . . .
C20 C 0.6990(3) 0.9888(3) 0.5496(2) 0.0425(9) Uani 1 1 d . . . . .
H20 H 0.733789 1.031819 0.550297 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6706(3) 0.9367(2) 0.6199(2) 0.0364(8) Uani 1 1 d . . . . .
H21 H 0.685045 0.945328 0.668590 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6210(3) 0.8716(2) 0.62009(19) 0.0287(7) Uani 1 1 d . . . . .
C23 C 0.5932(3) 0.8162(2) 0.69560(19) 0.0270(7) Uani 1 1 d . . . . .
C24 C 0.5501(3) 0.8438(2) 0.76069(19) 0.0296(7) Uani 1 1 d . . . . .
C25 C 0.5137(3) 0.9324(2) 0.7757(2) 0.0371(9) Uani 1 1 d . . . . .
C26 C 0.4370(4) 0.9914(3) 0.7356(2) 0.0473(10) Uani 1 1 d . . . . .
H26 H 0.407936 0.975906 0.696352 0.057 Uiso 1 1 calc R . . . .
C27 C 0.4007(4) 1.0733(3) 0.7509(3) 0.0622(14) Uani 1 1 d . . . . .
H27 H 0.347719 1.114073 0.722238 0.075 Uiso 1 1 calc R . . . .
C28 C 0.4428(5) 1.0950(3) 0.8087(3) 0.0633(14) Uani 1 1 d . . . . .
H28 H 0.417847 1.150785 0.820223 0.076 Uiso 1 1 calc R . . . .
C29 C 0.5192(5) 1.0374(3) 0.8489(3) 0.0624(14) Uani 1 1 d . . . . .
H29 H 0.547120 1.052967 0.888695 0.075 Uiso 1 1 calc R . . . .
C30 C 0.5573(4) 0.9558(3) 0.8325(2) 0.0492(11) Uani 1 1 d . . . . .
H30 H 0.612309 0.916292 0.859602 0.059 Uiso 1 1 calc R . . . .
C31 C 0.5232(18) 0.7688(15) 0.9000(14) 0.024(2) Uani 0.50(4) 1 d . U P C 1
C32 C 0.4244(9) 0.7974(10) 0.9233(8) 0.036(2) Uani 0.533(7) 1 d . U P C 1
H32 H 0.373361 0.809573 0.887560 0.043 Uiso 0.533(7) 1 calc R . P C 1
C33 C 0.4012(9) 0.8080(7) 1.0026(7) 0.044(2) Uani 0.533(7) 1 d . U P C 1
H33 H 0.335119 0.826813 1.021232 0.052 Uiso 0.533(7) 1 calc R . P C 1
C34 C 0.4785(11) 0.7896(7) 1.0488(7) 0.045(2) Uani 0.533(7) 1 d . U P C 1
H34 H 0.465505 0.796772 1.101122 0.054 Uiso 0.533(7) 1 calc R . P C 1
C35 C 0.5751(9) 0.7611(7) 1.0246(6) 0.043(2) Uani 0.533(7) 1 d . U P C 1
H35 H 0.626457 0.749720 1.059908 0.051 Uiso 0.533(7) 1 calc R . P C 1
C36 C 0.5972(7) 0.7492(10) 0.9513(9) 0.0338(19) Uani 0.533(7) 1 d . U P C 1
H36 H 0.663740 0.727426 0.935234 0.041 Uiso 0.533(7) 1 calc R . P C 1
C37 C 0.5773(2) 0.6980(2) 0.78591(18) 0.0243(6) Uani 1 1 d . . . . .
C38 C 0.3773(2) 0.4974(2) 0.9500(2) 0.0296(7) Uani 1 1 d . . . . .
H38A H 0.338687 0.553281 0.959948 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.392860 0.454528 1.000333 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.338854 0.475579 0.919295 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.6903(2) 0.3845(2) 0.6970(2) 0.0285(7) Uani 1 1 d . . . . .
H39A H 0.644115 0.441806 0.693008 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.653325 0.338457 0.709468 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.727530 0.383560 0.646692 0.043 Uiso 1 1 calc GR . . . .
C40 C 1.0436(3) 0.3340(3) 0.7470(2) 0.0387(9) Uani 1 1 d . . . . .
H40A H 1.071801 0.382476 0.750013 0.058 Uiso 1 1 calc GR . . . .
H40B H 1.092865 0.292245 0.723175 0.058 Uiso 1 1 calc GR . . . .
H40C H 1.024228 0.304201 0.800147 0.058 Uiso 1 1 calc GR . . . .
C41 C 0.8585(3) 0.3823(3) 0.3738(2) 0.0361(8) Uani 1 1 d . . . . .
H41A H 0.839852 0.325837 0.391939 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.927484 0.372510 0.354043 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.815842 0.420129 0.331496 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.6527(2) 0.5919(2) 0.52524(19) 0.0250(7) Uani 1 1 d . . . . .
C43 C 0.5170(2) 0.6623(2) 0.57602(19) 0.0242(6) Uani 1 1 d . . . . .
C44 C 0.4389(2) 0.6871(2) 0.63522(19) 0.0254(7) Uani 1 1 d . . . . .
C45 C 0.4105(2) 0.6219(2) 0.69444(19) 0.0296(7) Uani 1 1 d . . . . .
H45 H 0.447443 0.562928 0.701098 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3284(3) 0.6419(3) 0.7444(2) 0.0385(9) Uani 1 1 d . . . . .
H46 H 0.308808 0.596317 0.783988 0.046 Uiso 1 1 calc R . . . .
C47 C 0.2755(3) 0.7276(3) 0.7366(2) 0.0409(9) Uani 1 1 d . . . . .
H47 H 0.220007 0.741365 0.770872 0.049 Uiso 1 1 calc R . . . .
C48 C 0.3041(3) 0.7933(3) 0.6783(2) 0.0406(9) Uani 1 1 d . . . . .
H48 H 0.268306 0.852475 0.672904 0.049 Uiso 1 1 calc R . . . .
C49 C 0.3846(3) 0.7735(2) 0.6276(2) 0.0354(8) Uani 1 1 d . . . . .
H49 H 0.402909 0.819091 0.587402 0.043 Uiso 1 1 calc R . . . .
C50 C 0.5041(2) 0.6807(2) 0.49639(19) 0.0234(6) Uani 1 1 d . . . . .
C51 C 0.4187(2) 0.7336(2) 0.44955(19) 0.0261(7) Uani 1 1 d . . . . .
C52 C 0.3251(2) 0.7183(2) 0.4737(2) 0.0294(7) Uani 1 1 d . . . . .
H52 H 0.317384 0.673059 0.518848 0.035 Uiso 1 1 calc R . . . .
C53 C 0.2433(3) 0.7695(3) 0.4317(2) 0.0390(9) Uani 1 1 d . . . . .
H53 H 0.179559 0.759799 0.449037 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2536(3) 0.8342(3) 0.3651(3) 0.0423(10) Uani 1 1 d . . . . .
H54 H 0.197316 0.868330 0.336272 0.051 Uiso 1 1 calc R . . . .
C55 C 0.3470(3) 0.8494(2) 0.3400(2) 0.0392(9) Uani 1 1 d . . . . .
H55 H 0.354527 0.893768 0.294080 0.047 Uiso 1 1 calc R . . . .
C56 C 0.4285(3) 0.7995(2) 0.3825(2) 0.0312(7) Uani 1 1 d . . . . .
H56 H 0.491918 0.810257 0.365680 0.037 Uiso 1 1 calc R . . . .
C57 C 0.6100(2) 0.6422(2) 0.38213(18) 0.0234(6) Uani 1 1 d . . . . .
C31A C 0.4947(17) 0.7733(15) 0.8963(14) 0.024(2) Uani 0.50(4) 1 d . U P C 2
C58 C 0.6839(2) 0.6807(2) 0.3421(2) 0.0297(7) Uani 1 1 d . . . . .
H58 H 0.721375 0.705296 0.368464 0.036 Uiso 1 1 calc R . . . .
C32A C 0.3948(10) 0.8037(12) 0.9082(9) 0.036(2) Uani 0.467(7) 1 d . U P C 2
H32A H 0.350622 0.814349 0.867330 0.043 Uiso 0.467(7) 1 calc R . P C 2
C59 C 0.7025(3) 0.6828(3) 0.2626(2) 0.0380(9) Uani 1 1 d . . . . .
H59 H 0.754106 0.707932 0.234411 0.046 Uiso 1 1 calc R . . . .
C33A C 0.3608(9) 0.8182(8) 0.9803(7) 0.044(2) Uani 0.467(7) 1 d . U P C 2
H33A H 0.291785 0.836679 0.990785 0.052 Uiso 0.467(7) 1 calc R . P C 2
C60 C 0.6457(3) 0.6483(3) 0.2239(2) 0.0393(9) Uani 1 1 d . . . . .
H60 H 0.659176 0.649133 0.169652 0.047 Uiso 1 1 calc R . . . .
C34A C 0.4279(11) 0.8057(8) 1.0402(9) 0.045(2) Uani 0.467(7) 1 d . U P C 2
H34A H 0.402922 0.818199 1.089436 0.054 Uiso 0.467(7) 1 calc R . P C 2
C61 C 0.5702(3) 0.6130(3) 0.2641(2) 0.0346(8) Uani 1 1 d . . . . .
H61 H 0.530403 0.591255 0.237027 0.041 Uiso 1 1 calc R . . . .
C35A C 0.5251(12) 0.7769(8) 1.0288(8) 0.043(2) Uani 0.467(7) 1 d . U P C 2
H35A H 0.569414 0.767194 1.069283 0.051 Uiso 0.467(7) 1 calc R . P C 2
C62 C 0.5516(2) 0.6088(2) 0.3441(2) 0.0288(7) Uani 1 1 d . . . . .
H62 H 0.500077 0.583667 0.372218 0.035 Uiso 1 1 calc R . . . .
C36A C 0.5604(8) 0.7611(11) 0.9520(10) 0.0338(19) Uani 0.467(7) 1 d . U P C 2
H36A H 0.629134 0.742250 0.940820 0.041 Uiso 0.467(7) 1 calc R . P C 2
C63 C 0.8923(3) 0.4458(3) 0.9039(2) 0.0291(9) Uani 0.871(6) 1 d D U P A 1
C64 C 0.9079(3) 0.5328(3) 0.8840(3) 0.0289(10) Uani 0.871(6) 1 d . U P A 1
C64A C 0.9049(19) 0.5679(17) 0.8700(9) 0.0289(10) Uani 0.129(6) 1 d . U P A 2
C65A C 0.8951(19) 0.6248(15) 0.9189(14) 0.0374(11) Uani 0.129(6) 1 d G U P A 2
H65A H 0.902654 0.683013 0.897568 0.045 Uiso 0.129(6) 1 calc R . P A 2
C66A C 0.8743(17) 0.5966(18) 0.9992(13) 0.0379(12) Uani 0.129(6) 1 d DG U P A 2
C67A C 0.8633(18) 0.512(2) 1.0305(9) 0.0414(12) Uani 0.129(6) 1 d G U P A 2
H67A H 0.849078 0.492256 1.085298 0.050 Uiso 0.129(6) 1 calc R . P A 2
C68A C 0.8731(19) 0.4546(15) 0.9815(13) 0.0351(10) Uani 0.129(6) 1 d DG U P A 2
C63A C 0.8939(18) 0.4828(16) 0.9013(12) 0.0291(9) Uani 0.129(6) 1 d DG U P A 2
C65 C 0.8949(3) 0.5851(4) 0.9369(3) 0.0374(11) Uani 0.871(6) 1 d . U P A 1
H65 H 0.901333 0.644062 0.920180 0.045 Uiso 0.871(6) 1 calc R . P A 1
C66 C 0.8723(3) 0.5493(4) 1.0145(3) 0.0379(12) Uani 0.871(6) 1 d D U P A 1
C67 C 0.8681(3) 0.4612(4) 1.0413(3) 0.0414(12) Uani 0.871(6) 1 d . U P A 1
H67 H 0.857186 0.436733 1.095835 0.050 Uiso 0.871(6) 1 calc R . P A 1
C68 C 0.8797(3) 0.4115(4) 0.9883(3) 0.0351(10) Uani 0.871(6) 1 d D U P A 1
C69 C 0.8556(3) 0.7543(2) 0.6534(2) 0.0327(8) Uani 1 1 d . . . . .
C70 C 0.8738(3) 0.7771(2) 0.5692(2) 0.0332(8) Uani 1 1 d . . . . .
C71 C 0.9399(3) 0.8281(2) 0.5320(3) 0.0406(9) Uani 1 1 d . . . . .
H71 H 0.950466 0.840527 0.476394 0.049 Uiso 1 1 calc R . . . .
C72 C 0.9896(3) 0.8598(3) 0.5773(3) 0.0464(11) Uani 1 1 d . . . . .
C73 C 0.9696(3) 0.8488(3) 0.6571(3) 0.0487(11) Uani 1 1 d . . . . .
H73 H 1.001789 0.874283 0.686846 0.058 Uiso 1 1 calc R . . . .
C74 C 0.9026(3) 0.8005(3) 0.6935(3) 0.0417(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.1041(6) . ?
Ni1 O1 2.011(2) . ?
Ni1 O2 2.040(2) . ?
Ni1 O3 2.048(3) . ?
Ni1 O3A 2.07(3) . ?
Ni1 O4 2.107(4) . ?
Ni1 O4A 2.33(3) . ?
Ni1 N5 2.068(3) . ?
Ni1 N6 2.093(3) . ?
Ni2 O1 2.033(2) . ?
Ni2 O2 2.008(2) . ?
Ni2 O6 2.059(2) . ?
Ni2 O7 2.217(2) . ?
Ni2 N1 2.048(3) . ?
Ni2 N3 2.152(2) . ?
O1 C1 1.342(4) . ?
O2 C12 1.335(4) . ?
O3 C63 1.261(5) . ?
O3A C63A 1.281(17) . ?
O4 N7 1.251(4) . ?
O4A N7A 1.251(18) . ?
O5 N7 1.230(5) . ?
O5A N7A 1.221(19) . ?
O6 C69 1.250(4) . ?
O7 N10 1.241(4) . ?
O8 N10 1.233(4) . ?
O9 N8 1.240(10) . ?
O9A N8A 1.20(10) . ?
O10 N8 1.231(7) . ?
O10A N8A 1.20(10) . ?
O11 N9 1.223(6) . ?
O11A N9A 1.261(19) . ?
O12 N9 1.217(7) . ?
O12A N9A 1.28(2) . ?
O13 N11 1.21(2) . ?
O13A N11A 1.28(3) . ?
O14 N11 1.259(19) . ?
O14A N11A 1.21(3) . ?
O15 N12 1.235(5) . ?
O16 N12 1.219(5) . ?
N1 C23 1.385(4) . ?
N1 C37 1.333(4) . ?
N2 C24 1.400(4) . ?
N2 C31 1.44(2) . ?
N2 C37 1.359(4) . ?
N2 C31A 1.47(2) . ?
N3 C42 1.344(4) . ?
N3 C43 1.391(4) . ?
N4 C42 1.369(4) . ?
N4 C50 1.385(4) . ?
N4 C57 1.437(4) . ?
N5 C7 1.479(4) . ?
N5 C8 1.490(4) . ?
N5 C39 1.473(4) . ?
N6 C9 1.480(5) . ?
N6 C10 1.497(4) . ?
N6 C40 1.482(4) . ?
N7 C64 1.448(6) . ?
N7A C64A 1.43(3) . ?
N8 C66 1.451(6) . ?
N8A C66A 1.46(2) . ?
N9 C68 1.447(8) . ?
N9A C68A 1.47(2) . ?
N10 C70 1.441(5) . ?
N11 C72 1.514(16) . ?
N11A C72 1.45(2) . ?
N12 C74 1.465(6) . ?
C1 C2 1.406(5) . ?
C1 C6 1.427(4) . ?
C2 C3 1.401(4) . ?
C2 C37 1.468(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.381(5) . ?
C4 C38 1.504(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.508(5) . ?
C8 C9 1.520(5) . ?
C10 C11 1.502(4) . ?
C11 C12 1.408(5) . ?
C11 C16 1.388(4) . ?
C12 C13 1.411(4) . ?
C13 C14 1.410(4) . ?
C13 C42 1.473(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.384(5) . ?
C15 C41 1.519(4) . ?
C17 C18 1.371(5) . ?
C17 C22 1.389(5) . ?
C18 C19 1.393(6) . ?
C19 C20 1.384(6) . ?
C20 C21 1.389(5) . ?
C21 C22 1.402(5) . ?
C22 C23 1.475(4) . ?
C23 C24 1.362(5) . ?
C24 C25 1.481(5) . ?
C25 C26 1.364(6) . ?
C25 C30 1.396(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.384(7) . ?
C28 C29 1.353(8) . ?
C29 C30 1.389(6) . ?
C31 C32 1.40(2) . ?
C31 C36 1.37(3) . ?
C32 C33 1.441(17) . ?
C33 C34 1.348(15) . ?
C34 C35 1.374(14) . ?
C35 C36 1.345(19) . ?
C43 C44 1.482(4) . ?
C43 C50 1.375(4) . ?
C44 C45 1.385(5) . ?
C44 C49 1.395(5) . ?
C45 C46 1.396(5) . ?
C46 C47 1.380(6) . ?
C47 C48 1.383(6) . ?
C48 C49 1.385(5) . ?
C50 C51 1.472(5) . ?
C51 C52 1.398(5) . ?
C51 C56 1.394(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.380(6) . ?
C54 C55 1.397(6) . ?
C55 C56 1.385(5) . ?
C57 C58 1.379(5) . ?
C57 C62 1.390(4) . ?
C31A C32A 1.37(3) . ?
C31A C36A 1.36(3) . ?
C58 C59 1.387(5) . ?
C32A C33A 1.36(2) . ?
C59 C60 1.394(5) . ?
C33A C34A 1.427(16) . ?
C60 C61 1.372(6) . ?
C34A C35A 1.334(17) . ?
C61 C62 1.390(5) . ?
C35A C36A 1.45(2) . ?
C63 C64 1.431(6) . ?
C63 C68 1.453(6) . ?
C64 C65 1.383(6) . ?
C64A C65A 1.3900 . ?
C64A C63A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C68A C63A 1.3900 . ?
C65 C66 1.375(7) . ?
C66 C67 1.399(7) . ?
C67 C68 1.354(6) . ?
C69 C70 1.441(5) . ?
C69 C74 1.452(5) . ?
C70 C71 1.396(5) . ?
C71 C72 1.374(6) . ?
C72 C73 1.375(7) . ?
C73 C74 1.375(6) . ?

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 40.14(6) . . ?
O1 Ni1 O2 79.09(9) . . ?
O1 Ni1 O3 98.66(12) . . ?
O1 Ni1 O3A 89.6(8) . . ?
O1 Ni1 O4 93.43(12) . . ?
O1 Ni1 O4A 85.5(8) . . ?
O1 Ni1 N5 90.47(10) . . ?
O1 Ni1 N6 169.79(10) . . ?
O2 Ni1 Ni2 39.56(6) . . ?
O2 Ni1 O3 166.99(12) . . ?
O2 Ni1 O3A 153.6(7) . . ?
O2 Ni1 O4 87.18(12) . . ?
O2 Ni1 O4A 80.1(8) . . ?
O2 Ni1 N5 105.72(10) . . ?
O2 Ni1 N6 92.39(10) . . ?
O3 Ni1 Ni2 135.12(10) . . ?
O3 Ni1 O4 80.13(13) . . ?
O3 Ni1 N5 87.05(12) . . ?
O3 Ni1 N6 90.90(13) . . ?
O3A Ni1 Ni2 122.7(7) . . ?
O3A Ni1 O4A 75.3(10) . . ?
O3A Ni1 N6 100.4(8) . . ?
O4 Ni1 Ni2 85.03(10) . . ?
O4A Ni1 Ni2 75.3(8) . . ?
N5 Ni1 Ni2 105.74(8) . . ?
N5 Ni1 O3A 98.0(8) . . ?
N5 Ni1 O4 167.02(13) . . ?
N5 Ni1 O4A 172.2(8) . . ?
N5 Ni1 N6 86.41(11) . . ?
N6 Ni1 Ni2 131.89(8) . . ?
N6 Ni1 O4 91.74(13) . . ?
N6 Ni1 O4A 98.6(8) . . ?
O1 Ni2 Ni1 39.60(6) . . ?
O1 Ni2 O6 90.09(9) . . ?
O1 Ni2 O7 158.84(10) . . ?
O1 Ni2 N1 89.82(10) . . ?
O1 Ni2 N3 109.50(9) . . ?
O2 Ni2 Ni1 40.32(6) . . ?
O2 Ni2 O1 79.31(9) . . ?
O2 Ni2 O6 94.95(9) . . ?
O2 Ni2 O7 83.55(9) . . ?
O2 Ni2 N1 169.01(10) . . ?
O2 Ni2 N3 87.94(9) . . ?
O6 Ni2 Ni1 87.87(7) . . ?
O6 Ni2 O7 79.08(9) . . ?
O6 Ni2 N3 160.38(10) . . ?
O7 Ni2 Ni1 121.03(7) . . ?
N1 Ni2 Ni1 128.69(8) . . ?
N1 Ni2 O6 83.32(10) . . ?
N1 Ni2 O7 106.67(10) . . ?
N1 Ni2 N3 97.34(10) . . ?
N3 Ni2 Ni1 106.40(7) . . ?
N3 Ni2 O7 81.99(9) . . ?
Ni1 O1 Ni2 100.27(9) . . ?
C1 O1 Ni1 127.6(2) . . ?
C1 O1 Ni2 118.86(19) . . ?
Ni2 O2 Ni1 100.12(9) . . ?
C12 O2 Ni1 121.6(2) . . ?
C12 O2 Ni2 128.9(2) . . ?
C63 O3 Ni1 121.8(3) . . ?
C63A O3A Ni1 132(2) . . ?
N7 O4 Ni1 125.1(3) . . ?
N7A O4A Ni1 132(3) . . ?
C69 O6 Ni2 134.1(2) . . ?
N10 O7 Ni2 134.0(2) . . ?
C23 N1 Ni2 129.4(2) . . ?
C37 N1 Ni2 118.4(2) . . ?
C37 N1 C23 107.8(3) . . ?
C24 N2 C31 121.2(9) . . ?
C24 N2 C31A 121.1(9) . . ?
C37 N2 C24 107.9(3) . . ?
C37 N2 C31 128.2(10) . . ?
C37 N2 C31A 131.0(9) . . ?
C42 N3 Ni2 112.04(19) . . ?
C42 N3 C43 106.3(3) . . ?
C43 N3 Ni2 122.86(19) . . ?
C42 N4 C50 108.6(3) . . ?
C42 N4 C57 128.0(3) . . ?
C50 N4 C57 123.5(3) . . ?
C7 N5 Ni1 108.70(19) . . ?
C7 N5 C8 109.5(3) . . ?
C8 N5 Ni1 102.90(19) . . ?
C39 N5 Ni1 114.9(2) . . ?
C39 N5 C7 109.8(3) . . ?
C39 N5 C8 110.8(3) . . ?
C9 N6 Ni1 105.8(2) . . ?
C9 N6 C10 112.7(3) . . ?
C9 N6 C40 109.5(3) . . ?
C10 N6 Ni1 108.4(2) . . ?
C40 N6 Ni1 113.1(2) . . ?
C40 N6 C10 107.4(3) . . ?
O4 N7 C64 121.4(4) . . ?
O5 N7 O4 120.3(4) . . ?
O5 N7 C64 118.2(4) . . ?
O4A N7A C64A 116(3) . . ?
O5A N7A O4A 123(3) . . ?
O5A N7A C64A 121(3) . . ?
O9 N8 C66 117.1(6) . . ?
O10 N8 O9 124.9(5) . . ?
O10 N8 C66 118.0(6) . . ?
O9A N8A C66A 111(6) . . ?
O10A N8A O9A 131(3) . . ?
O10A N8A C66A 117(7) . . ?
O11 N9 C68 118.6(5) . . ?
O12 N9 O11 122.2(6) . . ?
O12 N9 C68 119.3(5) . . ?
O11A N9A O12A 113(2) . . ?
O11A N9A C68A 110(3) . . ?
O12A N9A C68A 134(3) . . ?
O7 N10 C70 120.2(3) . . ?
O8 N10 O7 120.9(3) . . ?
O8 N10 C70 118.8(3) . . ?
O13 N11 O14 124(2) . . ?
O13 N11 C72 124.7(18) . . ?
O14 N11 C72 110.9(10) . . ?
O13A N11A C72 106(3) . . ?
O14A N11A O13A 128(3) . . ?
O14A N11A C72 126.0(17) . . ?
O15 N12 C74 117.7(4) . . ?
O16 N12 O15 123.6(4) . . ?
O16 N12 C74 118.7(3) . . ?
O1 C1 C2 119.8(3) . . ?
O1 C1 C6 122.0(3) . . ?
C2 C1 C6 118.2(3) . . ?
C1 C2 C37 120.4(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C37 119.1(3) . . ?
C4 C3 C2 121.9(3) . . ?
C3 C4 C38 121.2(3) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C38 121.6(3) . . ?
C4 C5 C6 123.8(3) . . ?
C1 C6 C7 124.6(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 116.8(3) . . ?
N5 C7 C6 116.6(3) . . ?
N5 C8 C9 109.4(3) . . ?
N6 C9 C8 110.1(3) . . ?
N6 C10 C11 113.0(3) . . ?
C12 C11 C10 120.1(3) . . ?
C16 C11 C10 119.6(3) . . ?
C16 C11 C12 120.2(3) . . ?
O2 C12 C11 117.8(3) . . ?
O2 C12 C13 123.0(3) . . ?
C11 C12 C13 119.1(3) . . ?
C12 C13 C42 122.4(3) . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 C42 119.6(3) . . ?
C15 C14 C13 123.1(3) . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C41 121.0(3) . . ?
C16 C15 C41 121.0(3) . . ?
C15 C16 C11 121.6(3) . . ?
C18 C17 C22 121.2(3) . . ?
C17 C18 C19 120.6(4) . . ?
C20 C19 C18 119.3(3) . . ?
C19 C20 C21 120.0(3) . . ?
C20 C21 C22 120.8(3) . . ?
C17 C22 C21 118.1(3) . . ?
C17 C22 C23 122.1(3) . . ?
C21 C22 C23 119.8(3) . . ?
N1 C23 C22 124.5(3) . . ?
C24 C23 N1 108.8(3) . . ?
C24 C23 C22 126.7(3) . . ?
N2 C24 C25 121.8(3) . . ?
C23 C24 N2 106.1(3) . . ?
C23 C24 C25 132.1(3) . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 C30 119.3(4) . . ?
C30 C25 C24 119.8(4) . . ?
C25 C26 C27 121.2(4) . . ?
C26 C27 C28 119.1(5) . . ?
C29 C28 C27 120.5(4) . . ?
C28 C29 C30 120.6(4) . . ?
C29 C30 C25 119.3(5) . . ?
C32 C31 N2 115.1(17) . . ?
C36 C31 N2 123.6(18) . . ?
C36 C31 C32 121.2(18) . . ?
C31 C32 C33 118.9(13) . . ?
C34 C33 C32 116.2(10) . . ?
C33 C34 C35 123.9(11) . . ?
C36 C35 C34 120.3(10) . . ?
C35 C36 C31 119.5(13) . . ?
N1 C37 N2 109.4(3) . . ?
N1 C37 C2 126.5(3) . . ?
N2 C37 C2 123.8(3) . . ?
N3 C42 N4 109.7(3) . . ?
N3 C42 C13 126.1(3) . . ?
N4 C42 C13 124.1(3) . . ?
N3 C43 C44 125.0(3) . . ?
C50 C43 N3 109.9(3) . . ?
C50 C43 C44 124.8(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C49 118.5(3) . . ?
C49 C44 C43 121.7(3) . . ?
C44 C45 C46 120.8(3) . . ?
C47 C46 C45 120.2(4) . . ?
C46 C47 C48 119.5(3) . . ?
C47 C48 C49 120.5(4) . . ?
C48 C49 C44 120.6(4) . . ?
N4 C50 C51 124.0(3) . . ?
C43 C50 N4 105.5(3) . . ?
C43 C50 C51 130.5(3) . . ?
C52 C51 C50 119.2(3) . . ?
C56 C51 C50 121.7(3) . . ?
C56 C51 C52 119.1(3) . . ?
C53 C52 C51 119.9(3) . . ?
C54 C53 C52 120.7(4) . . ?
C53 C54 C55 119.8(3) . . ?
C56 C55 C54 119.7(4) . . ?
C55 C56 C51 120.8(3) . . ?
C58 C57 N4 120.1(3) . . ?
C58 C57 C62 121.6(3) . . ?
C62 C57 N4 118.4(3) . . ?
C32A C31A N2 122.3(19) . . ?
C36A C31A N2 114.1(17) . . ?
C36A C31A C32A 122.6(19) . . ?
C57 C58 C59 118.9(3) . . ?
C33A C32A C31A 118.1(15) . . ?
C58 C59 C60 120.1(3) . . ?
C32A C33A C34A 120.6(11) . . ?
C61 C60 C59 120.2(3) . . ?
C35A C34A C33A 121.5(12) . . ?
C60 C61 C62 120.5(3) . . ?
C34A C35A C36A 117.4(12) . . ?
C57 C62 C61 118.7(3) . . ?
C31A C36A C35A 119.7(14) . . ?
O3 C63 C64 125.1(4) . . ?
O3 C63 C68 122.0(4) . . ?
C64 C63 C68 112.8(4) . . ?
C63 C64 N7 119.3(3) . . ?
C65 C64 N7 116.5(4) . . ?
C65 C64 C63 123.9(4) . . ?
C65A C64A N7A 114.0(19) . . ?
C65A C64A C63A 120.0 . . ?
C63A C64A N7A 124.3(19) . . ?
C66A C65A C64A 120.0 . . ?
C65A C66A N8A 122(4) . . ?
C65A C66A C67A 120.0 . . ?
C67A C66A N8A 118(4) . . ?
C66A C67A C68A 120.0 . . ?
C67A C68A N9A 117(2) . . ?
C67A C68A C63A 120.0 . . ?
C63A C68A N9A 123(2) . . ?
O3A C63A C64A 122(2) . . ?
O3A C63A C68A 117(2) . . ?
C68A C63A C64A 120.0 . . ?
C66 C65 C64 118.0(4) . . ?
C65 C66 N8 120.0(5) . . ?
C65 C66 C67 122.0(4) . . ?
C67 C66 N8 118.0(5) . . ?
C68 C67 C66 118.9(4) . . ?
N9 C68 C63 118.7(4) . . ?
C67 C68 N9 118.0(4) . . ?
C67 C68 C63 123.3(4) . . ?
O6 C69 C70 126.5(3) . . ?
O6 C69 C74 121.3(3) . . ?
C70 C69 C74 112.1(3) . . ?
N10 C70 C69 121.0(3) . . ?
C71 C70 N10 115.5(3) . . ?
C71 C70 C69 123.5(3) . . ?
C72 C71 C70 118.9(4) . . ?
C71 C72 N11 112.0(7) . . ?
C71 C72 N11A 130.2(9) . . ?
C71 C72 C73 121.5(4) . . ?
C73 C72 N11 126.5(7) . . ?
C73 C72 N11A 108.2(9) . . ?
C74 C73 C72 119.4(4) . . ?
C69 C74 N12 119.1(3) . . ?
C73 C74 N12 117.3(4) . . ?
C73 C74 C69 123.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hpmi_cf3ba
_database_code_depnum_ccdc_archive 'CCDC 2293161'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H64 F6 N6 Ni2 O7'
_chemical_formula_sum            'C78 H64 F6 N6 Ni2 O7'
_chemical_formula_weight         1428.77
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.1166(8)
_cell_length_b                   15.1812(11)
_cell_length_c                   40.797(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.998(2)
_cell_angle_gamma                90
_cell_volume                     7463.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.794
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10880
_reflns_number_total             13084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.149
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_et2cni_oac
_database_code_depnum_ccdc_archive 'CCDC 2293158'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H66 N6 Ni2 O7'
_chemical_formula_sum            'C68 H66 N6 Ni2 O7'
_chemical_formula_weight         1196.68
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.1705(19)
_cell_length_b                   38.1705(19)
_cell_length_c                   22.8167(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28790(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0993 after correction.
The Ratio of minimum to maximum transmission is 0.6915.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             11304
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            155251
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_temperature      181.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9249
_reflns_number_total             13242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         13242
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.079
_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)+(0.1099P)²+115.7863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          ?
_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. Restrained distances
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 N6-C41A \\sim N6-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
4. Others
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2)
 Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
5.a Rotating group:
 O5(H5A,H5B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C39(H39A,H39B),
 C41(H41A,H41B), C41A(H41C,H41D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C42A(H42D,H42E,
 H42F), C43(H43A,H43B,H43C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.47670(2) 0.37535(2) 0.74496(2) 0.02981(14) Uani 1 1 d . . . . .
Ni2 Ni 0.49333(2) 0.36298(2) 0.61383(2) 0.02704(13) Uani 1 1 d . . . . .
O1 O 0.49060(7) 0.33938(8) 0.69523(10) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.49293(8) 0.40528(8) 0.66607(10) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.45095(8) 0.33638(9) 0.81568(11) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.39418(13) 0.28412(13) 0.77857(16) 0.0792(13) Uani 1 1 d . . . . .
O5 O 0.41788(9) 0.34989(11) 0.71194(12) 0.0487(8) Uani 1 1 d . . . . .
H5A H 0.426426 0.358711 0.683163 0.073 Uiso 1 1 d GR . . . .
H5B H 0.402376 0.326008 0.727999 0.073 Uiso 1 1 d GR . . . .
O6 O 0.42862(9) 0.33485(10) 0.59857(12) 0.0452(7) Uani 1 1 d . . . . .
O7 O 0.47221(10) 0.38523(10) 0.54486(11) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.48991(9) 0.31057(9) 0.57880(12) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.47941(9) 0.24858(9) 0.59255(13) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.55489(9) 0.40834(9) 0.58985(12) 0.0270(6) Uani 1 1 d . . . . .
N4 N 0.57339(9) 0.45740(9) 0.52434(12) 0.0254(6) Uani 1 1 d . . . . .
N5 N 0.53442(9) 0.39956(9) 0.78439(12) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.47524(11) 0.42460(11) 0.78691(13) 0.0377(8) Uani 1 1 d D . . . .
C1 C 0.51573(10) 0.32588(10) 0.70870(14) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.51870(10) 0.29841(10) 0.67061(14) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.54522(10) 0.28433(11) 0.68266(15) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.546018 0.265118 0.657046 0.033 Uiso 1 1 calc R . . . .
C4 C 0.57063(10) 0.29764(11) 0.73127(15) 0.0283(7) Uani 1 1 d . . . . .
C5 C 0.56788(10) 0.32488(11) 0.76818(15) 0.0274(7) Uani 1 1 d . . . . .
H5 H 0.585413 0.334743 0.801127 0.033 Uiso 1 1 calc R . . . .
C6 C 0.54074(10) 0.33847(10) 0.75935(14) 0.0257(7) Uani 1 1 d . . . . .
C7 C 0.53818(11) 0.36481(11) 0.80665(14) 0.0291(7) Uani 1 1 d . . . . .
H7A H 0.514545 0.347800 0.831849 0.035 Uiso 1 1 calc R . . . .
H7B H 0.562694 0.375482 0.831430 0.035 Uiso 1 1 calc R . . . .
C8 C 0.53148(12) 0.42227(13) 0.83527(15) 0.0340(8) Uani 1 1 d . . . . .
H8A H 0.558523 0.438902 0.853189 0.041 Uiso 1 1 calc R . . . .
H8B H 0.513200 0.403061 0.865223 0.041 Uiso 1 1 calc R . . . .
C9 C 0.51529(13) 0.44935(14) 0.81506(17) 0.0395(9) Uani 1 1 d . . . . .
H9A H 0.512703 0.464022 0.849050 0.047 Uiso 1 1 calc R . . . .
H9B H 0.534383 0.469568 0.786796 0.047 Uiso 1 1 calc R . . . .
C10 C 0.46799(14) 0.44793(15) 0.73992(16) 0.0409(10) Uani 1 1 d . . . . .
H10A H 0.442766 0.429229 0.718861 0.049 Uiso 1 1 calc R . . . .
H10B H 0.463797 0.468886 0.758828 0.049 Uiso 1 1 calc R . . . .
C11 C 0.50168(13) 0.46810(13) 0.69592(16) 0.0363(9) Uani 1 1 d . . . . .
C12 C 0.51183(12) 0.44481(12) 0.65894(15) 0.0297(8) Uani 1 1 d . . . . .
C13 C 0.54287(12) 0.46532(11) 0.61669(14) 0.0290(8) Uani 1 1 d . . . . .
C14 C 0.56367(13) 0.50761(12) 0.61464(15) 0.0336(8) Uani 1 1 d . . . . .
H14 H 0.585476 0.521036 0.587848 0.040 Uiso 1 1 calc R . . . .
C15 C 0.55353(14) 0.53064(13) 0.65044(17) 0.0404(9) Uani 1 1 d . . . . .
C16 C 0.52232(14) 0.51006(14) 0.69055(16) 0.0412(10) Uani 1 1 d . . . . .
H16 H 0.514792 0.525247 0.715245 0.049 Uiso 1 1 calc R . . . .
C17 C 0.48424(11) 0.34128(12) 0.45631(15) 0.0305(8) Uani 1 1 d . . . . .
H17 H 0.507928 0.359212 0.477569 0.037 Uiso 1 1 calc R . . . .
C18 C 0.47482(13) 0.35462(13) 0.40524(17) 0.0369(8) Uani 1 1 d . . . . .
H18 H 0.491611 0.381659 0.392226 0.044 Uiso 1 1 calc R . . . .
C19 C 0.44079(12) 0.32828(13) 0.37340(17) 0.0386(9) Uani 1 1 d . . . . .
H19 H 0.434379 0.337183 0.338224 0.046 Uiso 1 1 calc R . . . .
C20 C 0.41633(12) 0.28935(13) 0.39258(18) 0.0411(10) Uani 1 1 d . . . . .
H20 H 0.393217 0.271224 0.370414 0.049 Uiso 1 1 calc R . . . .
C21 C 0.42533(12) 0.27653(13) 0.44412(17) 0.0385(9) Uani 1 1 d . . . . .
H21 H 0.407833 0.249746 0.457563 0.046 Uiso 1 1 calc R . . . .
C22 C 0.45961(11) 0.30217(12) 0.47679(15) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.46969(11) 0.28676(11) 0.52989(15) 0.0294(7) Uani 1 1 d . . . . .
C24 C 0.46288(12) 0.24860(12) 0.53835(15) 0.0320(8) Uani 1 1 d . . . . .
C25 C 0.44255(14) 0.21091(13) 0.50357(17) 0.0402(9) Uani 1 1 d . . . . .
C26 C 0.46269(17) 0.20573(16) 0.45641(19) 0.0536(12) Uani 1 1 d . . . . .
H26 H 0.488630 0.227106 0.445292 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4452(2) 0.1696(2) 0.4256(2) 0.0748(18) Uani 1 1 d . . . . .
H27 H 0.459090 0.166230 0.393569 0.090 Uiso 1 1 calc R . . . .
C28 C 0.4081(2) 0.1391(2) 0.4415(3) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.396141 0.114451 0.420201 0.090 Uiso 1 1 calc R . . . .
C29 C 0.38750(19) 0.14340(16) 0.4877(3) 0.0662(16) Uani 1 1 d . . . . .
H29 H 0.361506 0.121790 0.498058 0.079 Uiso 1 1 calc R . . . .
C30 C 0.40492(15) 0.17979(14) 0.5196(2) 0.0532(12) Uani 1 1 d . . . . .
H30 H 0.390943 0.182880 0.551843 0.064 Uiso 1 1 calc R . . . .
C31 C 0.47835(12) 0.21336(11) 0.61662(15) 0.0321(8) Uani 1 1 d . . . . .
C32 C 0.50249(14) 0.19988(13) 0.59142(18) 0.0413(9) Uani 1 1 d . . . . .
H32 H 0.520483 0.214758 0.560480 0.050 Uiso 1 1 calc R . . . .
C33 C 0.50027(17) 0.16468(16) 0.6115(2) 0.0530(12) Uani 1 1 d . . . . .
H33 H 0.516787 0.155323 0.594400 0.064 Uiso 1 1 calc R . . . .
C34 C 0.47417(19) 0.14318(15) 0.6563(2) 0.0576(14) Uani 1 1 d . . . . .
H34 H 0.472640 0.118989 0.670189 0.069 Uiso 1 1 calc R . . . .
C35 C 0.45010(18) 0.15694(14) 0.68105(19) 0.0552(13) Uani 1 1 d . . . . .
H35 H 0.432040 0.141871 0.711821 0.066 Uiso 1 1 calc R . . . .
C36 C 0.45186(14) 0.19227(12) 0.66181(17) 0.0398(9) Uani 1 1 d . . . . .
H36 H 0.435433 0.201687 0.679064 0.048 Uiso 1 1 calc R . . . .
C37 C 0.49571(10) 0.28653(11) 0.61542(14) 0.0254(7) Uani 1 1 d . . . . .
C38 C 0.60120(12) 0.28412(12) 0.74073(17) 0.0356(8) Uani 1 1 d . . . . .
H38A H 0.587060 0.254935 0.748258 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.618313 0.298502 0.774418 0.053 Uiso 1 1 calc GR . . . .
H38C H 0.618078 0.290132 0.705653 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.56867(11) 0.42546(11) 0.74464(15) 0.0292(7) Uani 1 1 d . . . . .
H39A H 0.565708 0.448697 0.732234 0.035 Uiso 1 1 calc R . . . .
H39B H 0.566381 0.409594 0.709073 0.035 Uiso 1 1 calc R . . . .
C40 C 0.61064(12) 0.44169(13) 0.76984(18) 0.0391(9) Uani 1 1 d . . . . .
H40A H 0.630816 0.459048 0.740806 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.614835 0.419085 0.779824 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.613472 0.457470 0.805204 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.4406(3) 0.4077(4) 0.8298(4) 0.037(2) Uani 0.71(3) 1 d D U P A 1
H41A H 0.443279 0.388272 0.855601 0.045 Uiso 0.71(3) 1 calc R . P A 1
H41B H 0.415127 0.392196 0.807459 0.045 Uiso 0.71(3) 1 calc R . P A 1
C41A C 0.4485(5) 0.4202(9) 0.8366(9) 0.037(2) Uani 0.29(3) 1 d D U P A 2
H41C H 0.451324 0.446760 0.846328 0.045 Uiso 0.29(3) 1 calc R . P A 2
H41D H 0.456179 0.410145 0.871512 0.045 Uiso 0.29(3) 1 calc R . P A 2
C42 C 0.4368(3) 0.4388(3) 0.8690(3) 0.062(2) Uani 0.653(8) 1 d D U P A 1
H42A H 0.430899 0.456270 0.844490 0.093 Uiso 0.653(8) 1 calc GR . P A 1
H42B H 0.462260 0.455306 0.890094 0.093 Uiso 0.653(8) 1 calc GR . P A 1
H42C H 0.414822 0.424408 0.897297 0.093 Uiso 0.653(8) 1 calc GR . P A 1
C42A C 0.4043(5) 0.3899(5) 0.8191(6) 0.062(2) Uani 0.347(8) 1 d D U P A 2
H42D H 0.401237 0.390766 0.776590 0.093 Uiso 0.347(8) 1 calc GR . P A 2
H42E H 0.386069 0.397298 0.838871 0.093 Uiso 0.347(8) 1 calc GR . P A 2
H42F H 0.397504 0.362557 0.830886 0.093 Uiso 0.347(8) 1 calc GR . P A 2
C43 C 0.57540(18) 0.57621(15) 0.6452(2) 0.0583(13) Uani 1 1 d . . . . .
H43A H 0.599773 0.585345 0.621297 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.583042 0.588308 0.684326 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.557560 0.584518 0.626600 0.087 Uiso 1 1 calc GR . . . .
C44 C 0.55549(11) 0.44294(11) 0.57790(14) 0.0270(7) Uani 1 1 d . . . . .
C45 C 0.57425(10) 0.40152(11) 0.54324(14) 0.0249(7) Uani 1 1 d . . . . .
C46 C 0.58250(10) 0.36765(10) 0.54144(15) 0.0257(7) Uani 1 1 d . . . . .
C47 C 0.59829(11) 0.35818(11) 0.58934(16) 0.0302(8) Uani 1 1 d . . . . .
H47 H 0.602194 0.372315 0.625201 0.036 Uiso 1 1 calc R . . . .
C48 C 0.60853(11) 0.32789(12) 0.58524(18) 0.0361(9) Uani 1 1 d . . . . .
H48 H 0.619688 0.321782 0.618243 0.043 Uiso 1 1 calc R . . . .
C49 C 0.60260(13) 0.30687(13) 0.5339(2) 0.0427(10) Uani 1 1 d . . . . .
H49 H 0.609587 0.286271 0.531364 0.051 Uiso 1 1 calc R . . . .
C50 C 0.58652(14) 0.31580(14) 0.4863(2) 0.0465(11) Uani 1 1 d . . . . .
H50 H 0.581980 0.300991 0.450934 0.056 Uiso 1 1 calc R . . . .
C51 C 0.57685(13) 0.34617(13) 0.48936(17) 0.0382(9) Uani 1 1 d . . . . .
H51 H 0.566302 0.352488 0.455830 0.046 Uiso 1 1 calc R . . . .
C52 C 0.58551(11) 0.43116(11) 0.50212(14) 0.0256(7) Uani 1 1 d . . . . .
C53 C 0.60656(11) 0.43757(11) 0.44539(15) 0.0282(7) Uani 1 1 d . . . . .
C54 C 0.64287(13) 0.43810(14) 0.44257(18) 0.0417(10) Uani 1 1 d . . . . .
H54 H 0.654777 0.435047 0.477334 0.050 Uiso 1 1 calc R . . . .
C55 C 0.66226(16) 0.44311(17) 0.3886(2) 0.0553(13) Uani 1 1 d . . . . .
H55 H 0.687174 0.443215 0.386888 0.066 Uiso 1 1 calc R . . . .
C56 C 0.64568(17) 0.44785(16) 0.3385(2) 0.0576(13) Uani 1 1 d . . . . .
H56 H 0.658948 0.451176 0.301979 0.069 Uiso 1 1 calc R . . . .
C57 C 0.60962(16) 0.44780(14) 0.34093(17) 0.0491(11) Uani 1 1 d . . . . .
H57 H 0.598278 0.451612 0.306114 0.059 Uiso 1 1 calc R . . . .
C58 C 0.58989(13) 0.44225(12) 0.39366(16) 0.0354(8) Uani 1 1 d . . . . .
H58 H 0.564697 0.441611 0.394759 0.042 Uiso 1 1 calc R . . . .
C59 C 0.57426(12) 0.48998(11) 0.49037(14) 0.0281(7) Uani 1 1 d . . . . .
C60 C 0.61107(13) 0.52267(12) 0.47530(16) 0.0344(8) Uani 1 1 d . . . . .
H60 H 0.635693 0.524685 0.488108 0.041 Uiso 1 1 calc R . . . .
C61 C 0.61102(15) 0.55303(13) 0.44027(18) 0.0427(10) Uani 1 1 d . . . . .
H61 H 0.635923 0.576009 0.429232 0.051 Uiso 1 1 calc R . . . .
C62 C 0.57514(16) 0.54957(14) 0.42201(17) 0.0455(11) Uani 1 1 d . . . . .
H62 H 0.575353 0.570185 0.398409 0.055 Uiso 1 1 calc R . . . .
C63 C 0.53893(15) 0.51647(15) 0.43768(17) 0.0440(10) Uani 1 1 d . . . . .
H63 H 0.514320 0.514507 0.424911 0.053 Uiso 1 1 calc R . . . .
C64 C 0.53780(13) 0.48569(13) 0.47207(15) 0.0357(8) Uani 1 1 d . . . . .
H64 H 0.512833 0.462586 0.482543 0.043 Uiso 1 1 calc R . . . .
C65 C 0.41737(13) 0.30336(15) 0.82039(19) 0.0457(10) Uani 1 1 d . . . . .
C66 C 0.40511(15) 0.28572(15) 0.88078(19) 0.0503(11) Uani 1 1 d . . . . .
H66A H 0.427064 0.283079 0.898480 0.075 Uiso 1 1 calc GR . . . .
H66B H 0.380724 0.259006 0.878238 0.075 Uiso 1 1 calc GR . . . .
H66C H 0.399527 0.303571 0.905012 0.075 Uiso 1 1 calc GR . . . .
C67 C 0.43646(14) 0.35936(15) 0.55674(17) 0.0426(10) Uani 1 1 d . . . . .
C68 C 0.40226(18) 0.3555(2) 0.5188(2) 0.0659(16) Uani 1 1 d . . . . .
H68A H 0.410716 0.381241 0.498826 0.099 Uiso 1 1 calc GR . . . .
H68B H 0.378618 0.348611 0.543406 0.099 Uiso 1 1 calc GR . . . .
H68C H 0.395244 0.334158 0.489660 0.099 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.1429(6) . ?
Ni1 O1 2.045(2) . ?
Ni1 O2 2.055(2) . ?
Ni1 O3 2.079(3) . ?
Ni1 O5 2.091(3) . ?
Ni1 N5 2.117(3) . ?
Ni1 N6 2.135(3) . ?
Ni2 O1 2.044(2) . ?
Ni2 O2 2.013(2) . ?
Ni2 O6 2.173(3) . ?
Ni2 O7 2.129(3) . ?
Ni2 N1 2.097(3) . ?
Ni2 N3 2.180(3) . ?
O1 C1 1.332(4) . ?
O2 C12 1.317(5) . ?
O3 C65 1.276(5) . ?
O4 C65 1.258(6) . ?
O6 C67 1.263(6) . ?
O7 C67 1.250(6) . ?
N1 C23 1.402(4) . ?
N1 C37 1.339(4) . ?
N2 C24 1.388(4) . ?
N2 C31 1.434(5) . ?
N2 C37 1.363(5) . ?
N3 C44 1.337(5) . ?
N3 C45 1.392(4) . ?
N4 C44 1.374(4) . ?
N4 C52 1.392(4) . ?
N4 C59 1.452(4) . ?
N5 C7 1.493(4) . ?
N5 C8 1.486(4) . ?
N5 C39 1.489(5) . ?
N6 C9 1.483(5) . ?
N6 C10 1.505(5) . ?
N6 C41 1.505(7) . ?
N6 C41A 1.477(14) . ?
C1 C2 1.409(5) . ?
C1 C6 1.421(5) . ?
C2 C3 1.390(5) . ?
C2 C37 1.471(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.382(5) . ?
C4 C38 1.509(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.511(5) . ?
C8 C9 1.517(5) . ?
C10 C11 1.505(6) . ?
C11 C12 1.413(5) . ?
C11 C16 1.393(6) . ?
C12 C13 1.421(5) . ?
C13 C14 1.399(5) . ?
C13 C44 1.469(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.392(6) . ?
C15 C43 1.511(6) . ?
C17 C18 1.389(5) . ?
C17 C22 1.388(5) . ?
C18 C19 1.386(6) . ?
C19 C20 1.373(6) . ?
C20 C21 1.381(5) . ?
C21 C22 1.395(5) . ?
C22 C23 1.479(5) . ?
C23 C24 1.359(5) . ?
C24 C25 1.478(5) . ?
C25 C26 1.393(6) . ?
C25 C30 1.379(7) . ?
C26 C27 1.384(7) . ?
C27 C28 1.358(10) . ?
C28 C29 1.371(9) . ?
C29 C30 1.407(7) . ?
C31 C32 1.385(6) . ?
C31 C36 1.386(5) . ?
C32 C33 1.381(6) . ?
C33 C34 1.376(8) . ?
C34 C35 1.386(7) . ?
C35 C36 1.388(6) . ?
C39 C40 1.513(5) . ?
C41 C42 1.552(12) . ?
C41A C42A 1.547(17) . ?
C45 C46 1.477(5) . ?
C45 C52 1.363(5) . ?
C46 C47 1.380(5) . ?
C46 C51 1.398(5) . ?
C47 C48 1.396(5) . ?
C48 C49 1.373(6) . ?
C49 C50 1.372(6) . ?
C50 C51 1.383(6) . ?
C52 C53 1.478(5) . ?
C53 C54 1.378(5) . ?
C53 C58 1.394(5) . ?
C54 C55 1.400(6) . ?
C55 C56 1.362(7) . ?
C56 C57 1.377(7) . ?
C57 C58 1.378(6) . ?
C59 C60 1.377(6) . ?
C59 C64 1.382(5) . ?
C60 C61 1.408(5) . ?
C61 C62 1.373(7) . ?
C62 C63 1.374(7) . ?
C63 C64 1.396(6) . ?
C65 C66 1.502(6) . ?
C67 C68 1.511(6) . ?

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 39.76(6) . . ?
O1 Ni1 O2 77.28(9) . . ?
O1 Ni1 O3 97.97(11) . . ?
O1 Ni1 O5 93.83(11) . . ?
O1 Ni1 N5 88.05(10) . . ?
O1 Ni1 N6 165.84(12) . . ?
O2 Ni1 Ni2 38.93(7) . . ?
O2 Ni1 O3 168.89(11) . . ?
O2 Ni1 O5 84.14(11) . . ?
O2 Ni1 N5 99.84(11) . . ?
O2 Ni1 N6 92.09(11) . . ?
O3 Ni1 Ni2 133.65(8) . . ?
O3 Ni1 O5 86.19(12) . . ?
O3 Ni1 N5 89.94(11) . . ?
O3 Ni1 N6 94.08(12) . . ?
O5 Ni1 Ni2 80.66(8) . . ?
O5 Ni1 N5 175.90(12) . . ?
O5 Ni1 N6 94.36(13) . . ?
N5 Ni1 Ni2 103.04(8) . . ?
N5 Ni1 N6 84.55(12) . . ?
N6 Ni1 Ni2 130.94(9) . . ?
O1 Ni2 Ni1 39.79(7) . . ?
O1 Ni2 O6 97.64(11) . . ?
O1 Ni2 O7 154.35(11) . . ?
O1 Ni2 N1 87.75(10) . . ?
O1 Ni2 N3 112.05(10) . . ?
O2 Ni2 Ni1 39.89(7) . . ?
O2 Ni2 O1 78.25(10) . . ?
O2 Ni2 O6 91.65(11) . . ?
O2 Ni2 O7 87.79(10) . . ?
O2 Ni2 N1 165.72(11) . . ?
O2 Ni2 N3 87.08(11) . . ?
O6 Ni2 Ni1 87.81(8) . . ?
O6 Ni2 N3 149.29(11) . . ?
O7 Ni2 Ni1 119.90(8) . . ?
O7 Ni2 O6 61.00(12) . . ?
O7 Ni2 N3 88.30(12) . . ?
N1 Ni2 Ni1 125.83(8) . . ?
N1 Ni2 O6 87.38(12) . . ?
N1 Ni2 O7 104.09(11) . . ?
N1 Ni2 N3 100.96(11) . . ?
N3 Ni2 Ni1 109.77(8) . . ?
Ni2 O1 Ni1 100.45(10) . . ?
C1 O1 Ni1 127.6(2) . . ?
C1 O1 Ni2 119.5(2) . . ?
Ni2 O2 Ni1 101.18(11) . . ?
C12 O2 Ni1 125.8(2) . . ?
C12 O2 Ni2 128.8(2) . . ?
C65 O3 Ni1 130.9(3) . . ?
C67 O6 Ni2 88.0(3) . . ?
C67 O7 Ni2 90.4(2) . . ?
C23 N1 Ni2 132.3(2) . . ?
C37 N1 Ni2 117.6(2) . . ?
C37 N1 C23 106.2(3) . . ?
C24 N2 C31 122.8(3) . . ?
C37 N2 C24 107.9(3) . . ?
C37 N2 C31 129.3(3) . . ?
C44 N3 Ni2 108.4(2) . . ?
C44 N3 C45 106.3(3) . . ?
C45 N3 Ni2 120.4(2) . . ?
C44 N4 C52 108.2(3) . . ?
C44 N4 C59 127.8(3) . . ?
C52 N4 C59 123.3(3) . . ?
C7 N5 Ni1 107.3(2) . . ?
C8 N5 Ni1 102.8(2) . . ?
C8 N5 C7 108.7(3) . . ?
C8 N5 C39 112.7(3) . . ?
C39 N5 Ni1 114.1(2) . . ?
C39 N5 C7 110.8(3) . . ?
C9 N6 Ni1 106.4(2) . . ?
C9 N6 C10 111.6(4) . . ?
C9 N6 C41 113.3(6) . . ?
C10 N6 Ni1 107.2(2) . . ?
C10 N6 C41 109.6(5) . . ?
C41 N6 Ni1 108.5(5) . . ?
C41A N6 Ni1 124.4(12) . . ?
C41A N6 C9 100.0(8) . . ?
C41A N6 C10 107.1(13) . . ?
O1 C1 C2 119.1(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 117.6(3) . . ?
C1 C2 C37 120.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C37 119.2(3) . . ?
C2 C3 C4 121.7(3) . . ?
C3 C4 C38 120.4(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C38 122.2(3) . . ?
C4 C5 C6 123.0(3) . . ?
C1 C6 C7 123.4(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 117.0(3) . . ?
N5 C7 C6 114.5(3) . . ?
N5 C8 C9 109.6(3) . . ?
N6 C9 C8 109.8(3) . . ?
C11 C10 N6 114.5(3) . . ?
C12 C11 C10 120.6(4) . . ?
C16 C11 C10 119.6(4) . . ?
C16 C11 C12 119.7(4) . . ?
O2 C12 C11 118.8(3) . . ?
O2 C12 C13 122.9(3) . . ?
C11 C12 C13 118.3(4) . . ?
C12 C13 C44 120.9(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C44 119.3(3) . . ?
C15 C14 C13 122.2(4) . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C43 120.9(4) . . ?
C16 C15 C43 121.7(4) . . ?
C15 C16 C11 122.6(4) . . ?
C22 C17 C18 121.1(3) . . ?
C19 C18 C17 119.6(4) . . ?
C20 C19 C18 120.1(4) . . ?
C19 C20 C21 120.0(4) . . ?
C20 C21 C22 121.2(4) . . ?
C17 C22 C21 117.9(3) . . ?
C17 C22 C23 122.2(3) . . ?
C21 C22 C23 119.9(3) . . ?
N1 C23 C22 124.2(3) . . ?
C24 C23 N1 109.3(3) . . ?
C24 C23 C22 126.4(3) . . ?
N2 C24 C25 119.7(3) . . ?
C23 C24 N2 106.5(3) . . ?
C23 C24 C25 133.8(3) . . ?
C26 C25 C24 119.6(4) . . ?
C30 C25 C24 120.6(4) . . ?
C30 C25 C26 119.6(4) . . ?
C27 C26 C25 120.5(6) . . ?
C28 C27 C26 119.7(6) . . ?
C27 C28 C29 121.1(5) . . ?
C28 C29 C30 119.9(6) . . ?
C25 C30 C29 119.2(5) . . ?
C32 C31 N2 118.5(3) . . ?
C32 C31 C36 121.4(4) . . ?
C36 C31 N2 120.0(4) . . ?
C33 C32 C31 119.7(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 119.7(4) . . ?
C34 C35 C36 121.4(4) . . ?
C31 C36 C35 117.8(4) . . ?
N1 C37 N2 110.2(3) . . ?
N1 C37 C2 126.9(3) . . ?
N2 C37 C2 122.7(3) . . ?
N5 C39 C40 116.0(3) . . ?
N6 C41 C42 116.4(8) . . ?
N6 C41A C42A 108.7(13) . . ?
N3 C44 N4 109.7(3) . . ?
N3 C44 C13 127.1(3) . . ?
N4 C44 C13 123.0(3) . . ?
N3 C45 C46 123.4(3) . . ?
C52 C45 N3 110.3(3) . . ?
C52 C45 C46 126.2(3) . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 C51 118.6(3) . . ?
C51 C46 C45 120.0(3) . . ?
C46 C47 C48 120.2(4) . . ?
C49 C48 C47 120.6(4) . . ?
C50 C49 C48 119.6(4) . . ?
C49 C50 C51 120.5(4) . . ?
C50 C51 C46 120.5(4) . . ?
N4 C52 C53 123.3(3) . . ?
C45 C52 N4 105.4(3) . . ?
C45 C52 C53 131.3(3) . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 C58 118.6(3) . . ?
C58 C53 C52 121.2(3) . . ?
C53 C54 C55 120.2(4) . . ?
C56 C55 C54 120.5(4) . . ?
C55 C56 C57 119.8(4) . . ?
C56 C57 C58 120.3(4) . . ?
C57 C58 C53 120.6(4) . . ?
C60 C59 N4 119.0(3) . . ?
C60 C59 C64 122.9(3) . . ?
C64 C59 N4 118.0(3) . . ?
C59 C60 C61 117.8(4) . . ?
C62 C61 C60 120.3(4) . . ?
C61 C62 C63 120.4(4) . . ?
C62 C63 C64 120.9(4) . . ?
C59 C64 C63 117.7(4) . . ?
O3 C65 C66 117.0(4) . . ?
O4 C65 O3 125.4(4) . . ?
O4 C65 C66 117.6(4) . . ?
O6 C67 C68 119.2(5) . . ?
O7 C67 O6 120.6(4) . . ?
O7 C67 C68 120.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
