#------------------------------------------------------------------------------
#$Date: 2021-04-20 00:22:41 +0300 (Tue, 20 Apr 2021) $
#$Revision: 264314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518613
loop_
_publ_author_name
'Schiebel, Eva'
'Voccia, Maria'
'Falivene, Laura'
'Caporaso, Lucia'
'Mecking, Stefan'
_publ_section_title
;
 The Impact of Charge in a Ni(II) Polymerization Catalyst
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5358
_journal_page_last               5368
_journal_paper_doi               10.1021/acscatal.1c00778
_journal_year                    2021
_chemical_formula_moiety         'C59 H33 F24 N3 Ni O, C32 H12 B F24'
_chemical_formula_sum            'C91 H45 B F48 N3 Ni O'
_chemical_formula_weight         2177.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.621(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.1023(14)
_cell_length_b                   11.9357(4)
_cell_length_c                   37.7488(10)
_cell_measurement_reflns_used    45610
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      1.77
_cell_volume                     18938.3(10)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
 360 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            99181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         1.698
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.3536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8680
_exptl_crystal_recrystallization_method 'Methylene chloride/pentane layered'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00037(4)
_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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         17175
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0703
_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)+(0.1040P)²+30.2771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10287
_reflns_number_total             17175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00778_si_002.cif
_cod_data_source_block           es484_2
_cod_database_code               4518613
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F12A-C59 \\sim F10B-C59
 with sigma of 0.02
 F10A-C59 \\sim F11B-C59
 with sigma of 0.02
 F11A-C59 \\sim F12B-C59
 with sigma of 0.02
 F49-C79 \\sim F36-C79
 with sigma of 0.02
 F10-C79 \\sim F35-C79
 with sigma of 0.02
 F11-C79 \\sim F34-C79
 with sigma of 0.02
 C25-F16 \\sim C25-F16A
 with sigma of 0.02
 C25-F18 \\sim C25-F18A
 with sigma of 0.02
 F17-C25 \\sim F12-C25
 with sigma of 0.02
 C66-F48 \\sim C66-F48A
 with sigma of 0.02
 C66-F47 \\sim C66-F47A
 with sigma of 0.02
 C66-F46 \\sim C66-F46A
 with sigma of 0.02
3. Others
 Sof(F39)=Sof(F37)=Sof(F38)=1-FVAR(1)
 Sof(F03S)=Sof(F03T)=Sof(F03X)=FVAR(1)
 Sof(F11B)=Sof(F10B)=Sof(F12B)=1-FVAR(2)
 Sof(F11A)=Sof(F12A)=Sof(F10A)=FVAR(2)
 Sof(F36)=Sof(F34)=Sof(F35)=1-FVAR(3)
 Sof(F49)=Sof(F11)=Sof(F10)=FVAR(3)
 Sof(F12)=Sof(F16A)=Sof(F18A)=1-FVAR(4)
 Sof(F17)=Sof(F16)=Sof(F18)=FVAR(4)
 Sof(F47A)=Sof(F48A)=Sof(F46A)=1-FVAR(5)
 Sof(F48)=Sof(F47)=Sof(F46)=FVAR(5)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C91(H91), C85(H85), C6(H6), C3(H3), C51(H51), C20(H20), C31(H31),
 C75(H75), C37(H37), C18(H18), C69(H69), C19(H19), C67(H67), C72(H72), C83(H83),
  C77(H77), C8(H8), C15(H15), C61(H61), C40(H40), C29(H29), C42(H42), C11(H11),
 C58(H58), C34(H34), C53(H53), C80(H80), C88(H88), C56(H56), C45(H45), C41(H41),
  C26(H26), C23(H23), C13(H13), C48(H48), C12(H12), C64(H64)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.42447(2) 0.68579(5) 0.39552(2) 0.04596(18) Uani 1 1 d . . . . .
F6 F 0.43107(6) 0.4689(2) 0.45686(9) 0.0657(8) Uani 1 1 d . . . . .
F2 F 0.31953(7) 0.0959(2) 0.45277(8) 0.0634(7) Uani 1 1 d . . . . .
F5 F 0.41574(7) 0.3664(3) 0.40851(8) 0.0667(8) Uani 1 1 d . . . . .
F4 F 0.43384(7) 0.2900(2) 0.46208(9) 0.0699(8) Uani 1 1 d . . . . .
F31 F 0.45540(7) 0.5276(3) 0.21372(8) 0.0714(8) Uani 1 1 d . . . . .
F42 F 0.41946(7) 0.4575(3) 0.07891(8) 0.0713(8) Uani 1 1 d . . . . .
O1 O 0.38230(7) 0.6315(3) 0.36832(8) 0.0465(7) Uani 1 1 d . . . . .
F41 F 0.38238(7) 0.4940(3) 0.02864(9) 0.0777(9) Uani 1 1 d . . . . .
F28 F 0.29675(8) 0.4173(3) 0.18874(9) 0.0765(9) Uani 1 1 d . . . . .
F23 F 0.33170(7) 0.9194(3) 0.26844(9) 0.0792(9) Uani 1 1 d . . . . .
F15 F 0.49931(8) 0.3792(3) 0.47308(8) 0.0782(9) Uani 1 1 d . . . . .
F14 F 0.49161(8) 0.2099(3) 0.45316(10) 0.0858(10) Uani 1 1 d . . . . .
F40 F 0.43113(8) 0.5196(3) 0.03125(9) 0.0841(10) Uani 1 1 d . . . . .
F13 F 0.53876(7) 0.2760(3) 0.47165(9) 0.0915(11) Uani 1 1 d . . . . .
F45 F 0.28955(9) 1.1849(3) 0.16881(10) 0.0860(10) Uani 1 1 d . . . . .
F29 F 0.29288(9) 0.5811(3) 0.20861(10) 0.0917(11) Uani 1 1 d . . . . .
F1 F 0.35316(8) 0.1248(3) 0.50578(9) 0.0871(10) Uani 1 1 d . . . . .
F33 F 0.42558(9) 0.5363(3) 0.24905(10) 0.0943(12) Uani 1 1 d . . . . .
F3 F 0.30653(9) 0.1950(2) 0.49287(11) 0.0894(11) Uani 1 1 d . . . . .
F30 F 0.33860(8) 0.5051(4) 0.21964(10) 0.1019(13) Uani 1 1 d . . . . .
N1 N 0.44229(8) 0.6245(3) 0.35981(10) 0.0433(8) Uani 1 1 d . . . . .
F22 F 0.34178(7) 0.7582(3) 0.29172(10) 0.0942(12) Uani 1 1 d . . . . .
N3 N 0.40464(8) 0.7585(3) 0.42744(10) 0.0476(9) Uani 1 1 d . . . . .
N2 N 0.32679(9) 0.6158(3) 0.37697(11) 0.0481(9) Uani 1 1 d . . . . .
F32 F 0.47241(8) 0.6058(3) 0.26718(9) 0.0959(12) Uani 1 1 d . . . . .
F24 F 0.35891(7) 0.8076(4) 0.24658(9) 0.0969(12) Uani 1 1 d . . . . .
F43 F 0.26279(10) 1.0349(3) 0.15881(13) 0.1080(13) Uani 1 1 d . . . . .
F11A F 0.22708(12) 0.7847(10) 0.25396(18) 0.082(3) Uani 0.77(2) 1 d D . P A 1
C16 C 0.47086(9) 0.6727(4) 0.35441(11) 0.0418(10) Uani 1 1 d . . . . .
C9 C 0.42910(10) 0.5461(4) 0.33591(12) 0.0438(10) Uani 1 1 d . . . . .
H9 H 0.441096 0.518512 0.320695 0.053 Uiso 1 1 calc R . . . .
C91 C 0.31985(10) 0.6627(4) 0.09472(13) 0.0501(11) Uani 1 1 d . . . . .
H91 H 0.321279 0.696510 0.072492 0.060 Uiso 1 1 calc R . . . .
F12A F 0.27204(19) 0.7212(9) 0.25530(19) 0.102(5) Uani 0.77(2) 1 d D . P A 1
C7 C 0.34511(10) 0.4929(4) 0.33796(12) 0.0449(10) Uani 1 1 d . . . . .
C1 C 0.37574(10) 0.5444(4) 0.34652(12) 0.0460(10) Uani 1 1 d . . . . .
F44 F 0.30737(12) 1.0417(5) 0.20136(11) 0.145(2) Uani 1 1 d . . . . .
C86 C 0.31359(11) 0.5651(4) 0.15811(14) 0.0530(11) Uani 1 1 d . . . . .
C17 C 0.46948(9) 0.7854(4) 0.34422(12) 0.0442(10) Uani 1 1 d . . . . .
C85 C 0.33681(10) 0.6475(4) 0.16053(13) 0.0486(11) Uani 1 1 d . . . . .
H85 H 0.350020 0.669985 0.184347 0.058 Uiso 1 1 calc R . . . .
C6 C 0.33808(10) 0.3988(4) 0.31393(12) 0.0469(10) Uani 1 1 d . . . . .
H6 H 0.317957 0.363474 0.309331 0.056 Uiso 1 1 calc R . . . .
F10A F 0.2576(3) 0.8845(7) 0.23570(14) 0.102(4) Uani 0.77(2) 1 d D . P A 1
C3 C 0.38918(10) 0.4077(4) 0.30617(12) 0.0459(10) Uani 1 1 d . . . . .
H3 H 0.404283 0.379124 0.295118 0.055 Uiso 1 1 calc R . . . .
C51 C 0.36391(10) 0.4651(4) 0.43767(12) 0.0486(11) Uani 1 1 d . . . . .
H51 H 0.371969 0.529694 0.428839 0.058 Uiso 1 1 calc R . . . .
C52 C 0.28746(9) 0.8164(4) 0.36610(12) 0.0483(11) Uani 1 1 d . . . . .
C20 C 0.52497(10) 0.6625(4) 0.35328(12) 0.0488(11) Uani 1 1 d . . . . .
H20 H 0.543785 0.620488 0.355699 0.059 Uiso 1 1 calc R . . . .
C60 C 0.34523(10) 0.9121(4) 0.12127(12) 0.0466(10) Uani 1 1 d . . . . .
C21 C 0.49846(10) 0.6097(4) 0.35922(11) 0.0448(10) Uani 1 1 d . . . . .
C31 C 0.44050(11) 0.9546(4) 0.35581(13) 0.0499(11) Uani 1 1 d . . . . .
H31 H 0.459677 0.979617 0.373300 0.060 Uiso 1 1 calc R . . . .
C4 C 0.35922(10) 0.3568(4) 0.29702(12) 0.0468(10) Uani 1 1 d . . . . .
C75 C 0.38975(10) 0.6682(4) 0.08663(12) 0.0462(10) Uani 1 1 d . . . . .
H75 H 0.378445 0.607542 0.092957 0.055 Uiso 1 1 calc R . . . .
C76 C 0.39413(10) 0.8027(4) 0.17053(12) 0.0457(10) Uani 1 1 d . . . . .
C37 C 0.41156(10) 0.8184(4) 0.31198(12) 0.0455(10) Uani 1 1 d . . . . .
H37 H 0.410886 0.749476 0.299161 0.055 Uiso 1 1 calc R . . . .
C18 C 0.49666(10) 0.8356(4) 0.33962(12) 0.0457(10) Uani 1 1 d . . . . .
H18 H 0.496296 0.912773 0.333388 0.055 Uiso 1 1 calc R . . . .
C84 C 0.34104(10) 0.6972(4) 0.12904(12) 0.0455(10) Uani 1 1 d . . . . .
C69 C 0.40420(10) 0.8592(4) 0.09052(12) 0.0498(11) Uani 1 1 d . . . . .
H69 H 0.403309 0.932808 0.099723 0.060 Uiso 1 1 calc R . . . .
C68 C 0.38663(10) 0.7748(4) 0.10059(12) 0.0447(10) Uani 1 1 d . . . . .
C38 C 0.30968(10) 0.6411(4) 0.40302(12) 0.0468(10) Uani 1 1 d . . . . .
C27 C 0.50620(10) 0.3411(4) 0.41466(14) 0.0541(12) Uani 1 1 d . . . . .
C19 C 0.52406(10) 0.7738(4) 0.34405(12) 0.0481(11) Uani 1 1 d . . . . .
H19 H 0.542362 0.808687 0.340691 0.058 Uiso 1 1 calc R . . . .
C35 C 0.38430(10) 0.8835(4) 0.30486(12) 0.0497(11) Uani 1 1 d . . . . .
C22 C 0.50108(9) 0.4889(4) 0.36943(12) 0.0465(10) Uani 1 1 d . . . . .
C67 C 0.33745(11) 0.9695(4) 0.08801(13) 0.0539(11) Uani 1 1 d . . . . .
H67 H 0.346147 0.944719 0.069220 0.065 Uiso 1 1 calc R . . . .
C30 C 0.43992(10) 0.8530(4) 0.33775(12) 0.0464(10) Uani 1 1 d . . . . .
C5 C 0.35090(12) 0.2591(4) 0.27063(14) 0.0560(12) Uani 1 1 d . . . . .
H5A H 0.334891 0.212390 0.276739 0.084 Uiso 1 1 calc GR . . . .
H5B H 0.370031 0.214395 0.272861 0.084 Uiso 1 1 calc GR . . . .
H5C H 0.342346 0.286785 0.245096 0.084 Uiso 1 1 calc GR . . . .
C72 C 0.42572(11) 0.7337(4) 0.05386(13) 0.0550(12) Uani 1 1 d . . . . .
H72 H 0.438681 0.720339 0.038270 0.066 Uiso 1 1 calc R . . . .
C43 C 0.31325(10) 0.5694(4) 0.43370(12) 0.0473(10) Uani 1 1 d . . . . .
C39 C 0.29191(10) 0.7404(4) 0.39826(13) 0.0483(11) Uani 1 1 d . . . . .
C83 C 0.40931(10) 0.7047(4) 0.18735(12) 0.0486(11) Uani 1 1 d . . . . .
H83 H 0.402635 0.634882 0.175456 0.058 Uiso 1 1 calc R . . . .
C44 C 0.33302(10) 0.4670(4) 0.44069(12) 0.0482(11) Uani 1 1 d . . . . .
C2 C 0.39815(10) 0.4978(4) 0.33048(11) 0.0448(10) Uani 1 1 d . . . . .
C73 C 0.40877(11) 0.6474(4) 0.06382(13) 0.0518(11) Uani 1 1 d . . . . .
C77 C 0.40541(11) 0.9018(4) 0.18934(12) 0.0526(11) Uani 1 1 d . . . . .
H77 H 0.395783 0.970697 0.179296 0.063 Uiso 1 1 calc R . . . .
C8 C 0.32297(10) 0.5267(4) 0.35595(12) 0.0461(10) Uani 1 1 d . . . . .
H8 H 0.304366 0.482731 0.352655 0.055 Uiso 1 1 calc R . . . .
C15 C 0.40532(11) 0.7241(4) 0.46165(13) 0.0535(11) Uani 1 1 d . . . . .
H15 H 0.417996 0.660794 0.471870 0.064 Uiso 1 1 calc R . . . .
C32 C 0.41343(11) 1.0195(4) 0.34857(13) 0.0518(11) Uani 1 1 d . . . . .
C61 C 0.33004(11) 0.9491(4) 0.14705(14) 0.0568(12) Uani 1 1 d . . . . .
H61 H 0.334042 0.910398 0.170005 0.068 Uiso 1 1 calc R . . . .
C40 C 0.27720(11) 0.7668(4) 0.42525(13) 0.0529(11) Uani 1 1 d . . . . .
H40 H 0.265028 0.833584 0.422895 0.063 Uiso 1 1 calc R . . . .
C57 C 0.27103(10) 0.8527(4) 0.30010(13) 0.0524(12) Uani 1 1 d . . . . .
C49 C 0.38297(11) 0.3704(4) 0.44738(12) 0.0499(11) Uani 1 1 d . . . . .
C59 C 0.25732(11) 0.8085(5) 0.26157(13) 0.0599(13) Uani 1 1 d D . . . .
C54 C 0.28645(11) 1.0052(4) 0.34251(14) 0.0556(12) Uani 1 1 d . . . . .
C29 C 0.50051(10) 0.4530(4) 0.40457(13) 0.0503(11) Uani 1 1 d . . . . .
H29 H 0.496254 0.505112 0.421493 0.060 Uiso 1 1 calc R . . . .
C42 C 0.29758(11) 0.6004(4) 0.45934(13) 0.0530(11) Uani 1 1 d . . . . .
H42 H 0.299083 0.553156 0.480052 0.064 Uiso 1 1 calc R . . . .
C11 C 0.38673(11) 0.8495(4) 0.41393(13) 0.0548(12) Uani 1 1 d . . . . .
H11 H 0.385317 0.874780 0.389623 0.066 Uiso 1 1 calc R . . . .
C70 C 0.42306(10) 0.8397(4) 0.06743(13) 0.0545(12) Uani 1 1 d . . . . .
C47 C 0.32970(12) 0.1748(4) 0.47884(14) 0.0572(12) Uani 1 1 d . . . . .
C89 C 0.29676(11) 0.5801(4) 0.09241(13) 0.0535(11) Uani 1 1 d . . . . .
C58 C 0.27688(10) 0.7784(4) 0.32961(13) 0.0499(11) Uani 1 1 d . . . . .
H58 H 0.273622 0.700477 0.324842 0.060 Uiso 1 1 calc R . . . .
C34 C 0.38486(12) 0.9843(4) 0.32318(14) 0.0561(12) Uani 1 1 d . . . . .
H34 H 0.366185 1.028705 0.318578 0.067 Uiso 1 1 calc R . . . .
C36 C 0.35467(11) 0.8422(5) 0.27799(14) 0.0601(13) Uani 1 1 d . . . . .
C50 C 0.41572(11) 0.3733(4) 0.44358(15) 0.0552(12) Uani 1 1 d . . . . .
C53 C 0.29192(10) 0.9310(4) 0.37225(13) 0.0530(11) Uani 1 1 d . . . . .
H53 H 0.298766 0.958853 0.396973 0.064 Uiso 1 1 calc R . . . .
C81 C 0.43370(10) 0.7057(5) 0.22070(12) 0.0533(12) Uani 1 1 d . . . . .
C80 C 0.44451(11) 0.8050(5) 0.23836(13) 0.0597(13) Uani 1 1 d . . . . .
H80 H 0.461383 0.805851 0.261066 0.072 Uiso 1 1 calc R . . . .
C46 C 0.34163(11) 0.2771(4) 0.46409(12) 0.0518(11) Uani 1 1 d . . . . .
C88 C 0.29394(11) 0.5313(4) 0.12440(14) 0.0555(12) Uani 1 1 d . . . . .
H88 H 0.278460 0.474751 0.122989 0.067 Uiso 1 1 calc R . . . .
C56 C 0.27581(11) 0.9662(5) 0.30639(13) 0.0568(12) Uani 1 1 d . . . . .
H56 H 0.271826 1.016873 0.286099 0.068 Uiso 1 1 calc R . . . .
C45 C 0.32221(11) 0.3705(4) 0.45382(12) 0.0503(11) Uani 1 1 d . . . . .
H45 H 0.301240 0.368692 0.455777 0.060 Uiso 1 1 calc R . . . .
C62 C 0.30954(12) 1.0396(4) 0.14014(13) 0.0591(13) Uani 1 1 d . . . . .
C41 C 0.28020(11) 0.6966(4) 0.45542(13) 0.0572(12) Uani 1 1 d . . . . .
H41 H 0.270049 0.715717 0.473490 0.069 Uiso 1 1 calc R . . . .
C26 C 0.51187(13) 0.2646(5) 0.39013(16) 0.0663(14) Uani 1 1 d . . . . .
H26 H 0.515739 0.188243 0.397166 0.080 Uiso 1 1 calc R . . . .
C71 C 0.44087(13) 0.9345(5) 0.05701(16) 0.0647(14) Uani 1 1 d . . . . .
C23 C 0.50653(13) 0.4108(4) 0.34530(15) 0.0622(13) Uani 1 1 d . . . . .
H23 H 0.506597 0.434134 0.321269 0.075 Uiso 1 1 calc R . . . .
C65 C 0.31730(12) 1.0626(4) 0.08080(13) 0.0607(13) Uani 1 1 d . . . . .
C33 C 0.41442(13) 1.1259(5) 0.36899(16) 0.0636(13) Uani 1 1 d . . . . .
C10 C 0.46510(11) 0.7311(4) 0.42952(13) 0.0562(12) Uani 1 1 d . . . . .
H10A H 0.464617 0.811496 0.434655 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.482006 0.715791 0.418295 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.469203 0.689064 0.452788 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.37068(12) 0.8689(5) 0.46856(15) 0.0623(13) Uani 1 1 d . . . . .
H13 H 0.358788 0.905532 0.482339 0.075 Uiso 1 1 calc R . . . .
C48 C 0.37207(11) 0.2758(4) 0.46071(13) 0.0524(11) Uani 1 1 d . . . . .
H48 H 0.385145 0.211209 0.467415 0.063 Uiso 1 1 calc R . . . .
C78 C 0.43043(12) 0.9032(5) 0.22253(13) 0.0596(13) Uani 1 1 d . . . . .
C12 C 0.37023(11) 0.9078(4) 0.43424(14) 0.0602(13) Uani 1 1 d . . . . .
H12 H 0.358774 0.973969 0.424413 0.072 Uiso 1 1 calc R . . . .
C87 C 0.31071(13) 0.5185(5) 0.19379(16) 0.0657(14) Uani 1 1 d . . . . .
C14 C 0.38866(13) 0.7757(5) 0.48272(14) 0.0626(13) Uani 1 1 d . . . . .
C28 C 0.50859(12) 0.3033(5) 0.45306(16) 0.0667(14) Uani 1 1 d . . . . .
C64 C 0.30269(14) 1.0979(5) 0.10689(14) 0.0682(15) Uani 1 1 d . . . . .
H64 H 0.288502 1.159865 0.102028 0.082 Uiso 1 1 calc R . . . .
C63 C 0.29299(16) 1.0747(6) 0.16766(17) 0.0820(18) Uani 1 1 d . . . . .
C82 C 0.44703(13) 0.5955(5) 0.23720(14) 0.0698(16) Uani 1 1 d . . . . .
C24 C 0.51191(15) 0.2996(4) 0.35496(17) 0.0728(15) Uani 1 1 d . . . . .
C74 C 0.41064(13) 0.5305(5) 0.05089(15) 0.0648(14) Uani 1 1 d . . . . .
C55 C 0.29177(13) 1.1277(5) 0.35074(16) 0.0688(15) Uani 1 1 d . . . . .
B1 B 0.36683(11) 0.7974(4) 0.13003(14) 0.0449(11) Uani 1 1 d . . . . .
F03S F 0.4697(3) 0.9483(16) 0.0772(5) 0.121(9) Uani 0.58(3) 1 d . . P B 1
F03T F 0.4396(5) 0.9355(12) 0.0220(3) 0.110(7) Uani 0.58(3) 1 d . . P B 1
C66 C 0.3111(2) 1.1226(7) 0.04467(19) 0.095(2) Uani 1 1 d D . . . .
F03X F 0.4278(4) 1.0392(8) 0.0593(6) 0.102(5) Uani 0.58(3) 1 d . . P B 1
F39 F 0.4652(5) 0.8944(10) 0.0464(10) 0.127(10) Uani 0.42(3) 1 d . . P B 2
F37 F 0.4247(3) 0.988(3) 0.0314(9) 0.145(14) Uani 0.42(3) 1 d . . P B 2
F38 F 0.4522(9) 0.998(2) 0.0836(5) 0.138(13) Uani 0.42(3) 1 d . . P B 2
F11B F 0.2322(8) 0.862(3) 0.2402(8) 0.13(2) Uani 0.23(2) 1 d D . P A 2
F10B F 0.2740(4) 0.806(4) 0.2402(6) 0.096(15) Uani 0.23(2) 1 d D . P A 2
F12B F 0.2420(14) 0.710(3) 0.2602(5) 0.18(3) Uani 0.23(2) 1 d D . P A 2
H2 H 0.3419(13) 0.653(4) 0.3783(14) 0.061(17) Uiso 1 1 d . . . . .
F48 F 0.29590(15) 1.2161(4) 0.04328(18) 0.073(2) Uani 0.752(13) 1 d D . P C 1
F27 F 0.24560(7) 0.5345(3) 0.05532(9) 0.0896(10) Uani 1 1 d . . . . .
F9 F 0.28403(11) 1.1901(3) 0.32094(10) 0.1106(14) Uani 1 1 d . . . . .
F7 F 0.32208(9) 1.1492(3) 0.36923(11) 0.1011(12) Uani 1 1 d . . . . .
F21 F 0.38677(9) 1.1717(3) 0.36521(13) 0.1123(14) Uani 1 1 d . . . . .
F26 F 0.28213(10) 0.4394(4) 0.04724(11) 0.1114(14) Uani 1 1 d . . . . .
F8 F 0.27641(10) 1.1668(3) 0.37301(12) 0.0985(11) Uani 1 1 d . . . . .
F19 F 0.43067(12) 1.2047(3) 0.35864(16) 0.1310(18) Uani 1 1 d . . . . .
F20 F 0.42788(15) 1.1161(3) 0.40464(12) 0.164(3) Uani 1 1 d . . . . .
F17 F 0.5021(10) 0.1314(18) 0.3266(9) 0.23(2) Uani 0.47(2) 1 d D . P D 1
C25 C 0.5190(3) 0.2149(8) 0.3297(3) 0.120(3) Uani 1 1 d D . . . .
F25 F 0.27655(11) 0.6051(4) 0.02782(10) 0.1210(17) Uani 1 1 d . . . . .
F49 F 0.4180(5) 1.0510(11) 0.2573(6) 0.120(6) Uani 0.60(3) 1 d D . P E 1
F11 F 0.4429(5) 1.0935(14) 0.2216(5) 0.108(6) Uani 0.60(3) 1 d D . P E 1
C90 C 0.27552(12) 0.5452(5) 0.05547(15) 0.0647(14) Uani 1 1 d . . . . .
F10 F 0.4666(5) 1.0045(9) 0.2712(5) 0.176(13) Uani 0.60(3) 1 d D . P E 1
C79 C 0.44063(17) 1.0117(6) 0.24136(17) 0.0832(18) Uani 1 1 d D . . . .
F47 F 0.33907(17) 1.1527(9) 0.0382(2) 0.140(5) Uani 0.752(13) 1 d D . P C 1
F16 F 0.5490(5) 0.171(2) 0.3461(4) 0.203(15) Uani 0.47(2) 1 d D . P D 1
F46 F 0.2926(4) 1.0687(7) 0.0170(2) 0.212(8) Uani 0.752(13) 1 d D . P C 1
F18 F 0.5148(3) 0.2485(12) 0.2968(3) 0.083(4) Uani 0.47(2) 1 d D . P D 1
F36 F 0.4400(8) 1.0189(13) 0.2741(3) 0.097(7) Uani 0.40(3) 1 d D . P E 2
F34 F 0.4300(10) 1.0967(18) 0.2216(9) 0.157(16) Uani 0.40(3) 1 d D . P E 2
F35 F 0.4732(4) 1.029(2) 0.2450(7) 0.133(9) Uani 0.40(3) 1 d D . P E 2
F12 F 0.5174(6) 0.1167(10) 0.3351(5) 0.127(7) Uani 0.53(2) 1 d D . P D 2
F16A F 0.5445(8) 0.2510(16) 0.3189(11) 0.29(2) Uani 0.53(2) 1 d D . P D 2
F18A F 0.4955(9) 0.226(2) 0.2980(5) 0.36(2) Uani 0.53(2) 1 d D . P D 2
F47A F 0.3142(4) 1.0622(13) 0.0180(4) 0.066(7) Uani 0.248(13) 1 d D . P C 2
F48A F 0.3114(15) 1.2306(15) 0.0454(11) 0.29(4) Uani 0.248(13) 1 d D . P C 2
F46A F 0.2809(5) 1.102(5) 0.0275(6) 0.37(5) Uani 0.248(13) 1 d D . P C 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 2 9 0.4115
-10 -14 -17 0.1143
14 -1 -1 0.3661
-13 -6 -8 0.1003
17 4 2 0.1854
-16 2 7 0.2275
1 19 -3 0.3533
-16 6 11 0.1843
-18 -9 -4 0.2356
-20 1 5 0.2298
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
N1 Ni1 O1 91.84(13) . . ?
N1 Ni1 C10 94.56(17) . . ?
N3 Ni1 O1 86.36(14) . . ?
N3 Ni1 N1 174.03(16) . . ?
N3 Ni1 C10 87.89(17) . . ?
C10 Ni1 O1 171.01(17) . . ?
C1 O1 Ni1 126.4(3) . . ?
C16 N1 Ni1 120.6(3) . . ?
C9 N1 Ni1 124.9(3) . . ?
C9 N1 C16 114.2(3) . . ?
C15 N3 Ni1 126.0(3) . . ?
C15 N3 C11 116.6(4) . . ?
C11 N3 Ni1 117.2(3) . . ?
C38 N2 H2 117(4) . . ?
C8 N2 C38 125.9(4) . . ?
C8 N2 H2 116(4) . . ?
C17 C16 N1 116.9(4) . . ?
C21 C16 N1 121.8(4) . . ?
C21 C16 C17 121.3(4) . . ?
N1 C9 H9 116.9 . . ?
N1 C9 C2 126.2(4) . . ?
C2 C9 H9 116.9 . . ?
C84 C91 H91 119.0 . . ?
C89 C91 H91 119.0 . . ?
C89 C91 C84 122.0(4) . . ?
C6 C7 C1 119.6(4) . . ?
C8 C7 C1 120.9(4) . . ?
C8 C7 C6 119.1(4) . . ?
O1 C1 C7 120.0(4) . . ?
O1 C1 C2 122.1(4) . . ?
C2 C1 C7 117.8(4) . . ?
C85 C86 C87 117.4(4) . . ?
C88 C86 C85 120.8(4) . . ?
C88 C86 C87 121.7(4) . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 C30 122.0(4) . . ?
C18 C17 C30 119.3(4) . . ?
C86 C85 H85 119.1 . . ?
C84 C85 C86 121.8(4) . . ?
C84 C85 H85 119.1 . . ?
C7 C6 H6 118.7 . . ?
C4 C6 C7 122.6(4) . . ?
C4 C6 H6 118.7 . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C2 C3 C4 123.9(4) . . ?
C44 C51 H51 119.5 . . ?
C49 C51 H51 119.5 . . ?
C49 C51 C44 121.1(4) . . ?
C58 C52 C39 122.3(4) . . ?
C58 C52 C53 118.3(4) . . ?
C53 C52 C39 119.2(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(4) . . ?
C67 C60 C61 115.7(4) . . ?
C67 C60 B1 124.5(4) . . ?
C61 C60 B1 119.3(4) . . ?
C16 C21 C20 118.2(4) . . ?
C16 C21 C22 123.5(4) . . ?
C20 C21 C22 118.2(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.5(4) . . ?
C6 C4 C3 116.7(4) . . ?
C6 C4 C5 121.8(4) . . ?
C3 C4 C5 121.5(4) . . ?
C68 C75 H75 118.6 . . ?
C73 C75 H75 118.6 . . ?
C73 C75 C68 122.7(4) . . ?
C83 C76 B1 120.5(4) . . ?
C77 C76 C83 115.5(4) . . ?
C77 C76 B1 123.9(4) . . ?
C35 C37 H37 119.6 . . ?
C35 C37 C30 120.7(4) . . ?
C30 C37 H37 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C91 C84 B1 119.7(4) . . ?
C85 C84 C91 116.0(4) . . ?
C85 C84 B1 124.2(4) . . ?
C68 C69 H69 118.8 . . ?
C68 C69 C70 122.4(5) . . ?
C70 C69 H69 118.8 . . ?
C75 C68 B1 122.8(4) . . ?
C69 C68 C75 115.4(4) . . ?
C69 C68 B1 121.6(4) . . ?
C43 C38 N2 118.8(4) . . ?
C39 C38 N2 118.5(4) . . ?
C39 C38 C43 122.5(4) . . ?
C29 C27 C28 120.7(5) . . ?
C26 C27 C29 120.5(5) . . ?
C26 C27 C28 118.7(5) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C37 C35 C36 118.7(4) . . ?
C34 C35 C37 120.4(4) . . ?
C34 C35 C36 120.8(4) . . ?
C29 C22 C21 121.3(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 C29 118.5(5) . . ?
C60 C67 H67 118.6 . . ?
C60 C67 C65 122.7(4) . . ?
C65 C67 H67 118.6 . . ?
C31 C30 C17 120.5(4) . . ?
C31 C30 C37 118.7(4) . . ?
C37 C30 C17 120.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C73 C72 H72 121.1 . . ?
C70 C72 H72 121.1 . . ?
C70 C72 C73 117.7(4) . . ?
C38 C43 C44 124.2(4) . . ?
C42 C43 C38 116.9(4) . . ?
C42 C43 C44 118.9(4) . . ?
C38 C39 C52 123.6(4) . . ?
C40 C39 C52 118.9(4) . . ?
C40 C39 C38 117.5(4) . . ?
C76 C83 H83 118.8 . . ?
C81 C83 C76 122.5(5) . . ?
C81 C83 H83 118.8 . . ?
C51 C44 C43 122.3(4) . . ?
C45 C44 C51 117.5(4) . . ?
C45 C44 C43 120.0(4) . . ?
C1 C2 C9 122.4(4) . . ?
C3 C2 C9 118.2(4) . . ?
C3 C2 C1 119.3(4) . . ?
C75 C73 C74 118.2(5) . . ?
C72 C73 C75 120.6(4) . . ?
C72 C73 C74 121.2(4) . . ?
C76 C77 H77 119.0 . . ?
C76 C77 C78 122.1(5) . . ?
C78 C77 H77 119.0 . . ?
N2 C8 C7 123.1(4) . . ?
N2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N3 C15 H15 118.1 . . ?
N3 C15 C14 123.8(5) . . ?
C14 C15 H15 118.1 . . ?
C31 C32 C34 120.9(4) . . ?
C31 C32 C33 119.5(4) . . ?
C34 C32 C33 119.6(4) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 C60 122.4(4) . . ?
C62 C61 H61 118.8 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C58 C57 C59 118.7(5) . . ?
C56 C57 C59 120.7(5) . . ?
C56 C57 C58 120.5(5) . . ?
C51 C49 C50 118.7(4) . . ?
C48 C49 C51 120.8(4) . . ?
C48 C49 C50 120.5(4) . . ?
F11A C59 F10A 102.7(6) . . ?
F11A C59 C57 112.1(4) . . ?
F12A C59 F11A 108.7(7) . . ?
F12A C59 F10A 107.4(7) . . ?
F12A C59 C57 112.8(5) . . ?
F10A C59 C57 112.5(5) . . ?
F11B C59 C57 116.1(10) . . ?
F11B C59 F12B 95(2) . . ?
F10B C59 C57 119.6(8) . . ?
F10B C59 F11B 99.6(19) . . ?
F10B C59 F12B 110(2) . . ?
F12B C59 C57 113.4(9) . . ?
C53 C54 C55 118.4(5) . . ?
C56 C54 C53 120.3(5) . . ?
C56 C54 C55 121.3(5) . . ?
C27 C29 C22 120.0(4) . . ?
C27 C29 H29 120.0 . . ?
C22 C29 H29 120.0 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.8(5) . . ?
C41 C42 H42 119.1 . . ?
N3 C11 H11 118.7 . . ?
N3 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C69 C70 C71 119.8(5) . . ?
C72 C70 C69 121.2(4) . . ?
C72 C70 C71 119.0(4) . . ?
F2 C47 F1 104.6(4) . . ?
F2 C47 C46 112.1(4) . . ?
F1 C47 C46 111.4(4) . . ?
F3 C47 F2 107.3(4) . . ?
F3 C47 F1 106.9(4) . . ?
F3 C47 C46 113.9(4) . . ?
C91 C89 C90 119.7(4) . . ?
C88 C89 C91 119.9(4) . . ?
C88 C89 C90 120.3(4) . . ?
C52 C58 H58 119.6 . . ?
C57 C58 C52 120.9(5) . . ?
C57 C58 H58 119.6 . . ?
C35 C34 C32 118.7(4) . . ?
C35 C34 H34 120.7 . . ?
C32 C34 H34 120.7 . . ?
F23 C36 C35 113.3(5) . . ?
F22 C36 F23 104.2(4) . . ?
F22 C36 C35 112.2(4) . . ?
F24 C36 F23 106.0(4) . . ?
F24 C36 F22 107.9(5) . . ?
F24 C36 C35 112.6(4) . . ?
F6 C50 C49 112.1(4) . . ?
F5 C50 F6 105.8(4) . . ?
F5 C50 F4 107.1(4) . . ?
F5 C50 C49 112.8(4) . . ?
F4 C50 F6 106.5(4) . . ?
F4 C50 C49 112.1(4) . . ?
C52 C53 C54 120.7(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C83 C81 C82 118.0(5) . . ?
C80 C81 C83 120.6(5) . . ?
C80 C81 C82 121.4(5) . . ?
C81 C80 H80 120.7 . . ?
C81 C80 C78 118.7(4) . . ?
C78 C80 H80 120.7 . . ?
C45 C46 C47 120.1(4) . . ?
C48 C46 C47 118.9(4) . . ?
C48 C46 C45 121.1(4) . . ?
C86 C88 C89 119.4(4) . . ?
C86 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
C57 C56 C54 119.3(5) . . ?
C57 C56 H56 120.3 . . ?
C54 C56 H56 120.3 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C61 C62 C64 120.9(4) . . ?
C61 C62 C63 121.1(5) . . ?
C64 C62 C63 117.9(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.7 . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C24 119.7(5) . . ?
C24 C26 H26 120.1 . . ?
F03S C71 C70 116.6(6) . . ?
F03S C71 F03T 109.3(9) . . ?
F03S C71 F03X 101.7(10) . . ?
F03T C71 C70 114.1(6) . . ?
F03T C71 F03X 99.4(8) . . ?
F03X C71 C70 113.8(5) . . ?
F39 C71 C70 109.8(7) . . ?
F37 C71 C70 112.7(8) . . ?
F37 C71 F39 106.6(13) . . ?
F37 C71 F38 108.9(15) . . ?
F38 C71 C70 111.2(7) . . ?
F38 C71 F39 107.4(13) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(5) . . ?
C24 C23 H23 119.0 . . ?
C67 C65 C66 119.3(5) . . ?
C64 C65 C67 120.3(5) . . ?
C64 C65 C66 120.4(5) . . ?
F21 C33 C32 115.1(5) . . ?
F21 C33 F19 104.1(5) . . ?
F19 C33 C32 113.1(5) . . ?
F20 C33 C32 113.2(4) . . ?
F20 C33 F21 105.7(5) . . ?
F20 C33 F19 104.7(5) . . ?
Ni1 C10 H10A 109.5 . . ?
Ni1 C10 H10B 109.5 . . ?
Ni1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C49 C48 C46 118.6(4) . . ?
C49 C48 H48 120.7 . . ?
C46 C48 H48 120.7 . . ?
C77 C78 C79 118.9(5) . . ?
C80 C78 C77 120.7(5) . . ?
C80 C78 C79 120.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
F28 C87 C86 111.5(5) . . ?
F29 C87 F28 105.2(4) . . ?
F29 C87 F30 107.1(5) . . ?
F29 C87 C86 113.2(5) . . ?
F30 C87 F28 106.2(5) . . ?
F30 C87 C86 113.2(4) . . ?
C13 C14 C15 118.8(5) . . ?
F15 C28 F14 107.3(4) . . ?
F15 C28 F13 107.3(5) . . ?
F15 C28 C27 113.9(4) . . ?
F14 C28 C27 112.2(5) . . ?
F13 C28 F14 105.2(4) . . ?
F13 C28 C27 110.4(4) . . ?
C62 C64 C65 117.8(5) . . ?
C62 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
F45 C63 F43 104.0(5) . . ?
F45 C63 C62 112.6(5) . . ?
F43 C63 C62 112.2(5) . . ?
F44 C63 F45 107.2(6) . . ?
F44 C63 F43 106.7(6) . . ?
F44 C63 C62 113.4(5) . . ?
F31 C82 F33 105.2(5) . . ?
F31 C82 F32 106.8(4) . . ?
F31 C82 C81 114.2(4) . . ?
F33 C82 C81 111.6(4) . . ?
F32 C82 F33 104.9(4) . . ?
F32 C82 C81 113.3(5) . . ?
C26 C24 C25 118.0(6) . . ?
C23 C24 C26 119.4(5) . . ?
C23 C24 C25 122.5(6) . . ?
F42 C74 F41 106.0(5) . . ?
F42 C74 F40 106.9(4) . . ?
F42 C74 C73 112.6(4) . . ?
F41 C74 C73 112.0(4) . . ?
F40 C74 F41 106.0(4) . . ?
F40 C74 C73 112.8(5) . . ?
F9 C55 C54 113.2(5) . . ?
F9 C55 F7 107.5(5) . . ?
F9 C55 F8 107.3(5) . . ?
F7 C55 C54 111.5(5) . . ?
F8 C55 C54 113.6(4) . . ?
F8 C55 F7 103.1(5) . . ?
C60 B1 C84 104.3(3) . . ?
C76 B1 C60 111.9(4) . . ?
C76 B1 C84 111.0(4) . . ?
C68 B1 C60 113.5(4) . . ?
C68 B1 C76 104.4(3) . . ?
C68 B1 C84 112.0(4) . . ?
F48 C66 C65 113.5(6) . . ?
F48 C66 F47 104.4(7) . . ?
F47 C66 C65 111.3(6) . . ?
F46 C66 C65 113.3(8) . . ?
F46 C66 F48 101.8(8) . . ?
F46 C66 F47 111.8(10) . . ?
F47A C66 C65 114.6(8) . . ?
F47A C66 F48A 125(2) . . ?
F47A C66 F46A 80.9(15) . . ?
F48A C66 C65 118(2) . . ?
F48A C66 F46A 101(3) . . ?
F46A C66 C65 104(2) . . ?
F17 C25 C24 111.9(16) . . ?
F17 C25 F16 102(2) . . ?
F17 C25 F18 105(2) . . ?
F16 C25 C24 109.0(10) . . ?
F18 C25 C24 114.7(9) . . ?
F18 C25 F16 113.4(14) . . ?
F12 C25 C24 121.4(11) . . ?
F12 C25 F16A 117.0(17) . . ?
F12 C25 F18A 100.6(18) . . ?
F16A C25 C24 109.0(9) . . ?
F18A C25 C24 104.5(14) . . ?
F18A C25 F16A 101(2) . . ?
F27 C90 C89 112.1(4) . . ?
F27 C90 F26 101.1(4) . . ?
F26 C90 C89 111.0(5) . . ?
F25 C90 C89 116.2(5) . . ?
F25 C90 F27 109.4(5) . . ?
F25 C90 F26 105.7(5) . . ?
F49 C79 C78 110.4(6) . . ?
F11 C79 C78 117.6(11) . . ?
F11 C79 F49 101.0(12) . . ?
F11 C79 F10 110.4(12) . . ?
F10 C79 C78 113.9(8) . . ?
F10 C79 F49 101.4(11) . . ?
F36 C79 C78 116.2(7) . . ?
F36 C79 F34 114(2) . . ?
F36 C79 F35 102.8(11) . . ?
F34 C79 C78 114.5(16) . . ?
F34 C79 F35 97.3(16) . . ?
F35 C79 C78 108.9(9) . . ?
C66 F47A F46A 50.5(12) . . ?
C66 F46A F47A 48.5(9) . . ?
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 O1 1.943(3) . ?
Ni1 N1 1.900(3) . ?
Ni1 N3 1.900(4) . ?
Ni1 C10 1.938(5) . ?
F6 C50 1.343(6) . ?
F2 C47 1.338(6) . ?
F5 C50 1.327(6) . ?
F4 C50 1.333(5) . ?
F31 C82 1.333(6) . ?
F42 C74 1.334(6) . ?
O1 C1 1.303(5) . ?
F41 C74 1.347(6) . ?
F28 C87 1.343(6) . ?
F23 C36 1.336(6) . ?
F15 C28 1.322(6) . ?
F14 C28 1.343(6) . ?
F40 C74 1.338(6) . ?
F13 C28 1.343(6) . ?
F45 C63 1.325(7) . ?
F29 C87 1.325(6) . ?
F1 C47 1.350(6) . ?
F33 C82 1.360(6) . ?
F3 C47 1.308(6) . ?
F30 C87 1.328(6) . ?
N1 C16 1.455(5) . ?
N1 C9 1.307(5) . ?
F22 C36 1.332(6) . ?
N3 C15 1.347(6) . ?
N3 C11 1.349(6) . ?
N2 C38 1.441(5) . ?
N2 C8 1.307(6) . ?
N2 H2 0.79(5) . ?
F32 C82 1.335(6) . ?
F24 C36 1.321(6) . ?
F43 C63 1.357(8) . ?
F11A C59 1.308(7) . ?
C16 C17 1.395(6) . ?
C16 C21 1.395(6) . ?
C9 H9 0.9500 . ?
C9 C2 1.439(6) . ?
C91 H91 0.9500 . ?
C91 C84 1.410(6) . ?
C91 C89 1.401(6) . ?
F12A C59 1.287(7) . ?
C7 C1 1.430(6) . ?
C7 C6 1.417(6) . ?
C7 C8 1.407(6) . ?
C1 C2 1.420(6) . ?
F44 C63 1.299(7) . ?
C86 C85 1.403(6) . ?
C86 C88 1.366(7) . ?
C86 C87 1.498(7) . ?
C17 C18 1.397(6) . ?
C17 C30 1.489(6) . ?
C85 H85 0.9500 . ?
C85 C84 1.391(6) . ?
C6 H6 0.9500 . ?
C6 C4 1.375(6) . ?
F10A C59 1.336(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(6) . ?
C3 C2 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C44 1.402(6) . ?
C51 C49 1.390(6) . ?
C52 C39 1.480(6) . ?
C52 C58 1.390(6) . ?
C52 C53 1.391(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(6) . ?
C20 C19 1.371(7) . ?
C60 C67 1.380(6) . ?
C60 C61 1.409(6) . ?
C60 B1 1.643(7) . ?
C21 C22 1.488(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.388(6) . ?
C31 C32 1.379(6) . ?
C4 C5 1.506(6) . ?
C75 H75 0.9500 . ?
C75 C68 1.399(6) . ?
C75 C73 1.394(6) . ?
C76 C83 1.401(6) . ?
C76 C77 1.392(6) . ?
C76 B1 1.636(6) . ?
C37 H37 0.9500 . ?
C37 C35 1.388(6) . ?
C37 C30 1.395(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C84 B1 1.643(7) . ?
C69 H69 0.9500 . ?
C69 C68 1.392(6) . ?
C69 C70 1.395(6) . ?
C68 B1 1.631(6) . ?
C38 C43 1.410(6) . ?
C38 C39 1.403(6) . ?
C27 C29 1.391(7) . ?
C27 C26 1.376(7) . ?
C27 C28 1.491(7) . ?
C19 H19 0.9500 . ?
C35 C34 1.384(7) . ?
C35 C36 1.476(7) . ?
C22 C29 1.401(6) . ?
C22 C23 1.375(6) . ?
C67 H67 0.9500 . ?
C67 C65 1.397(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.389(7) . ?
C72 C70 1.383(7) . ?
C43 C44 1.478(6) . ?
C43 C42 1.399(6) . ?
C39 C40 1.399(6) . ?
C83 H83 0.9500 . ?
C83 C81 1.386(6) . ?
C44 C45 1.393(6) . ?
C73 C74 1.488(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.397(7) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.380(6) . ?
C32 C34 1.397(7) . ?
C32 C33 1.480(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(7) . ?
C57 C59 1.492(7) . ?
C57 C58 1.385(7) . ?
C57 C56 1.380(7) . ?
C49 C50 1.494(6) . ?
C49 C48 1.380(7) . ?
C59 F11B 1.322(15) . ?
C59 F10B 1.247(13) . ?
C59 F12B 1.344(15) . ?
C54 C53 1.393(7) . ?
C54 C56 1.382(7) . ?
C54 C55 1.498(8) . ?
C29 H29 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.363(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(7) . ?
C70 C71 1.497(7) . ?
C47 C46 1.502(7) . ?
C89 C88 1.380(7) . ?
C89 C90 1.485(7) . ?
C58 H58 0.9500 . ?
C34 H34 0.9500 . ?
C53 H53 0.9500 . ?
C81 C80 1.372(7) . ?
C81 C82 1.497(7) . ?
C80 H80 0.9500 . ?
C80 C78 1.375(7) . ?
C46 C45 1.388(7) . ?
C46 C48 1.387(7) . ?
C88 H88 0.9500 . ?
C56 H56 0.9500 . ?
C45 H45 0.9500 . ?
C62 C64 1.386(7) . ?
C62 C63 1.499(7) . ?
C41 H41 0.9500 . ?
C26 H26 0.9500 . ?
C26 C24 1.392(8) . ?
C71 F03S 1.280(10) . ?
C71 F03T 1.305(9) . ?
C71 F03X 1.390(11) . ?
C71 F39 1.344(11) . ?
C71 F37 1.200(12) . ?
C71 F38 1.234(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(8) . ?
C65 C64 1.395(7) . ?
C65 C66 1.491(8) . ?
C33 F21 1.304(6) . ?
C33 F19 1.311(6) . ?
C33 F20 1.301(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.371(7) . ?
C13 C14 1.376(7) . ?
C48 H48 0.9500 . ?
C78 C79 1.480(8) . ?
C12 H12 0.9500 . ?
C64 H64 0.9500 . ?
C24 C25 1.487(9) . ?
C55 F9 1.305(6) . ?
C55 F7 1.332(6) . ?
C55 F8 1.314(7) . ?
C66 F48 1.296(9) . ?
C66 F47 1.373(10) . ?
C66 F46 1.286(12) . ?
C66 F47A 1.280(15) . ?
C66 F48A 1.289(18) . ?
C66 F46A 1.32(2) . ?
F27 C90 1.324(6) . ?
F26 C90 1.354(7) . ?
F17 C25 1.228(18) . ?
C25 F16 1.384(15) . ?
C25 F18 1.265(14) . ?
C25 F12 1.195(14) . ?
C25 F16A 1.376(16) . ?
C25 F18A 1.330(19) . ?
F25 C90 1.277(6) . ?
F49 C79 1.393(12) . ?
F11 C79 1.251(12) . ?
F10 C79 1.344(10) . ?
C79 F36 1.249(12) . ?
C79 F34 1.263(16) . ?
C79 F35 1.416(12) . ?
F47A F46A 1.69(2) . ?
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 C7 159.7(3) . . . . ?
Ni1 O1 C1 C2 -20.4(6) . . . . ?
Ni1 N1 C16 C17 -58.7(5) . . . . ?
Ni1 N1 C16 C21 121.2(4) . . . . ?
Ni1 N1 C9 C2 4.5(6) . . . . ?
Ni1 N3 C15 C14 -175.3(4) . . . . ?
Ni1 N3 C11 C12 178.0(4) . . . . ?
F2 C47 C46 C45 99.4(5) . . . . ?
F2 C47 C46 C48 -80.1(5) . . . . ?
O1 Ni1 N3 C15 103.1(4) . . . . ?
O1 Ni1 N3 C11 -73.0(3) . . . . ?
O1 C1 C2 C9 -2.7(7) . . . . ?
O1 C1 C2 C3 -177.2(4) . . . . ?
F1 C47 C46 C45 -143.8(4) . . . . ?
F1 C47 C46 C48 36.7(6) . . . . ?
F3 C47 C46 C45 -22.8(7) . . . . ?
F3 C47 C46 C48 157.7(4) . . . . ?
N1 C16 C17 C18 178.5(4) . . . . ?
N1 C16 C17 C30 -2.2(6) . . . . ?
N1 C16 C21 C20 179.7(4) . . . . ?
N1 C16 C21 C22 1.2(6) . . . . ?
N1 C9 C2 C1 11.3(7) . . . . ?
N1 C9 C2 C3 -174.1(4) . . . . ?
N3 C15 C14 C13 -1.2(8) . . . . ?
N3 C11 C12 C13 -3.4(8) . . . . ?
N2 C38 C43 C44 -1.6(7) . . . . ?
N2 C38 C43 C42 176.6(4) . . . . ?
N2 C38 C39 C52 5.4(7) . . . . ?
N2 C38 C39 C40 -175.9(4) . . . . ?
C16 N1 C9 C2 -168.6(4) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C16 C17 C30 C31 127.5(5) . . . . ?
C16 C17 C30 C37 -55.9(6) . . . . ?
C16 C21 C22 C29 -68.3(6) . . . . ?
C16 C21 C22 C23 116.6(5) . . . . ?
C9 N1 C16 C17 114.8(4) . . . . ?
C9 N1 C16 C21 -65.4(5) . . . . ?
C91 C84 B1 C60 73.0(5) . . . . ?
C91 C84 B1 C76 -166.3(4) . . . . ?
C91 C84 B1 C68 -50.1(5) . . . . ?
C91 C89 C88 C86 0.6(7) . . . . ?
C91 C89 C90 F27 -136.8(5) . . . . ?
C91 C89 C90 F26 111.0(5) . . . . ?
C91 C89 C90 F25 -9.9(7) . . . . ?
C7 C1 C2 C9 177.1(4) . . . . ?
C7 C1 C2 C3 2.6(6) . . . . ?
C7 C6 C4 C3 3.3(6) . . . . ?
C7 C6 C4 C5 -178.0(4) . . . . ?
C1 C7 C6 C4 -2.6(7) . . . . ?
C1 C7 C8 N2 10.2(7) . . . . ?
C86 C85 C84 C91 2.2(6) . . . . ?
C86 C85 C84 B1 177.6(4) . . . . ?
C17 C16 C21 C20 -0.4(6) . . . . ?
C17 C16 C21 C22 -178.9(4) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C85 C86 C88 C89 -0.8(7) . . . . ?
C85 C86 C87 F28 -158.0(4) . . . . ?
C85 C86 C87 F29 83.7(6) . . . . ?
C85 C86 C87 F30 -38.3(7) . . . . ?
C85 C84 B1 C60 -102.2(5) . . . . ?
C85 C84 B1 C76 18.5(6) . . . . ?
C85 C84 B1 C68 134.7(4) . . . . ?
C6 C7 C1 O1 179.4(4) . . . . ?
C6 C7 C1 C2 -0.4(6) . . . . ?
C6 C7 C8 N2 -176.3(4) . . . . ?
C51 C44 C45 C46 1.1(7) . . . . ?
C51 C49 C50 F6 44.8(6) . . . . ?
C51 C49 C50 F5 -74.6(5) . . . . ?
C51 C49 C50 F4 164.4(4) . . . . ?
C51 C49 C48 C46 0.2(7) . . . . ?
C52 C39 C40 C41 178.6(4) . . . . ?
C20 C21 C22 C29 113.2(5) . . . . ?
C20 C21 C22 C23 -61.9(6) . . . . ?
C60 C67 C65 C64 -3.5(8) . . . . ?
C60 C67 C65 C66 177.6(6) . . . . ?
C60 C61 C62 C64 0.7(8) . . . . ?
C60 C61 C62 C63 178.1(5) . . . . ?
C21 C16 C17 C18 -1.4(6) . . . . ?
C21 C16 C17 C30 178.0(4) . . . . ?
C21 C20 C19 C18 -1.4(7) . . . . ?
C21 C22 C29 C27 -173.5(4) . . . . ?
C21 C22 C23 C24 174.1(5) . . . . ?
C31 C32 C34 C35 -1.1(7) . . . . ?
C31 C32 C33 F21 -168.6(5) . . . . ?
C31 C32 C33 F19 71.8(6) . . . . ?
C31 C32 C33 F20 -47.0(7) . . . . ?
C4 C3 C2 C9 -176.7(4) . . . . ?
C4 C3 C2 C1 -1.9(7) . . . . ?
C75 C68 B1 C60 -139.1(4) . . . . ?
C75 C68 B1 C76 98.7(5) . . . . ?
C75 C68 B1 C84 -21.4(6) . . . . ?
C75 C73 C74 F42 -54.8(6) . . . . ?
C75 C73 C74 F41 64.6(6) . . . . ?
C75 C73 C74 F40 -175.9(4) . . . . ?
C76 C83 C81 C80 -1.4(7) . . . . ?
C76 C83 C81 C82 176.8(4) . . . . ?
C76 C77 C78 C80 -1.4(7) . . . . ?
C76 C77 C78 C79 -178.6(5) . . . . ?
C37 C35 C34 C32 0.7(7) . . . . ?
C37 C35 C36 F23 -168.9(4) . . . . ?
C37 C35 C36 F22 73.4(6) . . . . ?
C37 C35 C36 F24 -48.6(6) . . . . ?
C18 C17 C30 C31 -53.1(6) . . . . ?
C18 C17 C30 C37 123.4(5) . . . . ?
C84 C91 C89 C88 1.1(7) . . . . ?
C84 C91 C89 C90 -178.7(4) . . . . ?
C69 C68 B1 C60 47.3(5) . . . . ?
C69 C68 B1 C76 -74.8(5) . . . . ?
C69 C68 B1 C84 165.0(4) . . . . ?
C69 C70 C71 F03S 94.3(16) . . . . ?
C69 C70 C71 F03T -136.8(12) . . . . ?
C69 C70 C71 F03X -23.6(13) . . . . ?
C69 C70 C71 F39 158.6(18) . . . . ?
C69 C70 C71 F37 -83(2) . . . . ?
C69 C70 C71 F38 40(2) . . . . ?
C68 C75 C73 C72 0.0(7) . . . . ?
C68 C75 C73 C74 179.3(4) . . . . ?
C68 C69 C70 C72 -1.3(7) . . . . ?
C68 C69 C70 C71 178.8(4) . . . . ?
C38 N2 C8 C7 -164.1(4) . . . . ?
C38 C43 C44 C51 45.8(7) . . . . ?
C38 C43 C44 C45 -139.8(5) . . . . ?
C38 C43 C42 C41 -1.4(7) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C27 C26 C24 C23 0.6(9) . . . . ?
C27 C26 C24 C25 178.4(7) . . . . ?
C19 C20 C21 C16 1.8(6) . . . . ?
C19 C20 C21 C22 -179.6(4) . . . . ?
C35 C37 C30 C17 -177.4(4) . . . . ?
C35 C37 C30 C31 -0.8(6) . . . . ?
C22 C23 C24 C26 0.0(9) . . . . ?
C22 C23 C24 C25 -177.8(7) . . . . ?
C67 C60 C61 C62 -2.3(7) . . . . ?
C67 C60 B1 C76 133.9(5) . . . . ?
C67 C60 B1 C84 -106.1(5) . . . . ?
C67 C60 B1 C68 16.0(6) . . . . ?
C67 C65 C64 C62 1.7(8) . . . . ?
C67 C65 C66 F48 -170.7(7) . . . . ?
C67 C65 C66 F47 -53.2(9) . . . . ?
C67 C65 C66 F46 73.8(12) . . . . ?
C67 C65 C66 F47A 26.2(13) . . . . ?
C67 C65 C66 F48A -137(4) . . . . ?
C67 C65 C66 F46A 112(2) . . . . ?
C30 C17 C18 C19 -177.5(4) . . . . ?
C30 C31 C32 C34 0.4(7) . . . . ?
C30 C31 C32 C33 178.2(4) . . . . ?
C30 C37 C35 C34 0.2(6) . . . . ?
C30 C37 C35 C36 -178.6(4) . . . . ?
C72 C73 C74 F42 124.5(5) . . . . ?
C72 C73 C74 F41 -116.1(5) . . . . ?
C72 C73 C74 F40 3.4(7) . . . . ?
C72 C70 C71 F03S -85.6(16) . . . . ?
C72 C70 C71 F03T 43.3(13) . . . . ?
C72 C70 C71 F03X 156.4(11) . . . . ?
C72 C70 C71 F39 -21.4(19) . . . . ?
C72 C70 C71 F37 97(2) . . . . ?
C72 C70 C71 F38 -140(2) . . . . ?
C43 C38 C39 C52 -179.2(4) . . . . ?
C43 C38 C39 C40 -0.6(7) . . . . ?
C43 C44 C45 C46 -173.5(4) . . . . ?
C43 C42 C41 C40 0.8(7) . . . . ?
C39 C52 C58 C57 175.9(4) . . . . ?
C39 C52 C53 C54 -176.9(4) . . . . ?
C39 C38 C43 C44 -176.9(4) . . . . ?
C39 C38 C43 C42 1.3(7) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C83 C76 C77 C78 0.7(6) . . . . ?
C83 C76 B1 C60 163.3(4) . . . . ?
C83 C76 B1 C84 47.3(5) . . . . ?
C83 C76 B1 C68 -73.5(5) . . . . ?
C83 C81 C80 C78 0.7(7) . . . . ?
C83 C81 C82 F31 51.0(6) . . . . ?
C83 C81 C82 F33 -68.2(6) . . . . ?
C83 C81 C82 F32 173.6(4) . . . . ?
C44 C51 C49 C50 -180.0(4) . . . . ?
C44 C51 C49 C48 -0.8(7) . . . . ?
C44 C43 C42 C41 176.9(4) . . . . ?
C2 C3 C4 C6 -1.1(7) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C73 C75 C68 C69 -0.8(6) . . . . ?
C73 C75 C68 B1 -174.7(4) . . . . ?
C73 C72 C70 C69 0.4(7) . . . . ?
C73 C72 C70 C71 -179.6(4) . . . . ?
C77 C76 C83 C81 0.7(6) . . . . ?
C77 C76 B1 C60 -21.2(6) . . . . ?
C77 C76 B1 C84 -137.2(4) . . . . ?
C77 C76 B1 C68 102.0(5) . . . . ?
C77 C78 C79 F49 72.1(12) . . . . ?
C77 C78 C79 F11 -43.1(13) . . . . ?
C77 C78 C79 F10 -174.6(16) . . . . ?
C77 C78 C79 F36 122.9(18) . . . . ?
C77 C78 C79 F34 -14(2) . . . . ?
C77 C78 C79 F35 -121.7(15) . . . . ?
C8 N2 C38 C43 63.6(6) . . . . ?
C8 N2 C38 C39 -120.9(5) . . . . ?
C8 C7 C1 O1 -7.1(6) . . . . ?
C8 C7 C1 C2 173.0(4) . . . . ?
C8 C7 C6 C4 -176.2(4) . . . . ?
C15 N3 C11 C12 1.5(7) . . . . ?
C32 C31 C30 C17 177.1(4) . . . . ?
C32 C31 C30 C37 0.5(6) . . . . ?
C61 C60 C67 C65 3.6(7) . . . . ?
C61 C60 B1 C76 -54.3(5) . . . . ?
C61 C60 B1 C84 65.7(5) . . . . ?
C61 C60 B1 C68 -172.2(4) . . . . ?
C61 C62 C64 C65 -0.4(8) . . . . ?
C61 C62 C63 F45 144.7(5) . . . . ?
C61 C62 C63 F43 -98.3(6) . . . . ?
C61 C62 C63 F44 22.7(9) . . . . ?
C49 C51 C44 C43 174.6(4) . . . . ?
C49 C51 C44 C45 0.1(7) . . . . ?
C59 C57 C58 C52 -175.3(4) . . . . ?
C59 C57 C56 C54 175.5(4) . . . . ?
C29 C27 C26 C24 0.0(8) . . . . ?
C29 C27 C28 F15 11.5(7) . . . . ?
C29 C27 C28 F14 133.7(5) . . . . ?
C29 C27 C28 F13 -109.3(5) . . . . ?
C29 C22 C23 C24 -1.0(7) . . . . ?
C42 C43 C44 C51 -132.3(5) . . . . ?
C42 C43 C44 C45 42.0(6) . . . . ?
C11 N3 C15 C14 0.8(7) . . . . ?
C70 C69 C68 C75 1.4(6) . . . . ?
C70 C69 C68 B1 175.4(4) . . . . ?
C70 C72 C73 C75 0.2(7) . . . . ?
C70 C72 C73 C74 -179.1(4) . . . . ?
C47 C46 C45 C44 178.9(4) . . . . ?
C47 C46 C48 C49 -179.5(4) . . . . ?
C89 C91 C84 C85 -2.4(6) . . . . ?
C89 C91 C84 B1 -178.0(4) . . . . ?
C58 C52 C39 C38 51.5(6) . . . . ?
C58 C52 C39 C40 -127.1(5) . . . . ?
C58 C52 C53 C54 -1.1(6) . . . . ?
C58 C57 C59 F11A 74.8(8) . . . . ?
C58 C57 C59 F12A -48.4(9) . . . . ?
C58 C57 C59 F10A -170.0(8) . . . . ?
C58 C57 C59 F11B 130(3) . . . . ?
C58 C57 C59 F10B -110(3) . . . . ?
C58 C57 C59 F12B 22(4) . . . . ?
C58 C57 C56 C54 -0.2(7) . . . . ?
C34 C35 C36 F23 12.3(6) . . . . ?
C34 C35 C36 F22 -105.4(5) . . . . ?
C34 C35 C36 F24 132.6(5) . . . . ?
C34 C32 C33 F21 9.2(7) . . . . ?
C34 C32 C33 F19 -110.3(6) . . . . ?
C34 C32 C33 F20 130.8(6) . . . . ?
C36 C35 C34 C32 179.5(4) . . . . ?
C50 C49 C48 C46 179.4(4) . . . . ?
C53 C52 C39 C38 -132.8(5) . . . . ?
C53 C52 C39 C40 48.5(6) . . . . ?
C53 C52 C58 C57 0.2(6) . . . . ?
C53 C54 C56 C57 -0.8(7) . . . . ?
C53 C54 C55 F9 -175.9(5) . . . . ?
C53 C54 C55 F7 62.7(6) . . . . ?
C53 C54 C55 F8 -53.2(7) . . . . ?
C81 C80 C78 C77 0.7(7) . . . . ?
C81 C80 C78 C79 177.8(5) . . . . ?
C80 C81 C82 F31 -130.8(5) . . . . ?
C80 C81 C82 F33 109.9(6) . . . . ?
C80 C81 C82 F32 -8.2(6) . . . . ?
C80 C78 C79 F49 -105.1(12) . . . . ?
C80 C78 C79 F11 139.7(12) . . . . ?
C80 C78 C79 F10 8.2(18) . . . . ?
C80 C78 C79 F36 -54.3(19) . . . . ?
C80 C78 C79 F34 169(2) . . . . ?
C80 C78 C79 F35 61.1(15) . . . . ?
C88 C86 C85 C84 -0.7(7) . . . . ?
C88 C86 C87 F28 23.7(7) . . . . ?
C88 C86 C87 F29 -94.6(6) . . . . ?
C88 C86 C87 F30 143.4(5) . . . . ?
C88 C89 C90 F27 43.5(7) . . . . ?
C88 C89 C90 F26 -68.8(6) . . . . ?
C88 C89 C90 F25 170.3(5) . . . . ?
C56 C57 C59 F11A -101.0(8) . . . . ?
C56 C57 C59 F12A 135.9(8) . . . . ?
C56 C57 C59 F10A 14.2(9) . . . . ?
C56 C57 C59 F11B -46(3) . . . . ?
C56 C57 C59 F10B 74(3) . . . . ?
C56 C57 C59 F12B -154(3) . . . . ?
C56 C57 C58 C52 0.4(6) . . . . ?
C56 C54 C53 C52 1.4(7) . . . . ?
C56 C54 C55 F9 2.9(7) . . . . ?
C56 C54 C55 F7 -118.5(5) . . . . ?
C56 C54 C55 F8 125.6(5) . . . . ?
C45 C46 C48 C49 1.0(7) . . . . ?
C26 C27 C29 C22 -1.1(7) . . . . ?
C26 C27 C28 F15 -172.9(5) . . . . ?
C26 C27 C28 F14 -50.7(6) . . . . ?
C26 C27 C28 F13 66.4(7) . . . . ?
C26 C24 C25 F17 52(3) . . . . ?
C26 C24 C25 F16 -60(2) . . . . ?
C26 C24 C25 F18 171.6(11) . . . . ?
C26 C24 C25 F12 17(2) . . . . ?
C26 C24 C25 F16A -123(2) . . . . ?
C26 C24 C25 F18A 129(2) . . . . ?
C23 C22 C29 C27 1.6(6) . . . . ?
C23 C24 C25 F17 -130(2) . . . . ?
C23 C24 C25 F16 117.7(19) . . . . ?
C23 C24 C25 F18 -10.6(16) . . . . ?
C23 C24 C25 F12 -165.1(17) . . . . ?
C23 C24 C25 F16A 54(3) . . . . ?
C23 C24 C25 F18A -53(2) . . . . ?
C65 C66 F47A F46A 101(3) . . . . ?
C65 C66 F46A F47A -113.2(9) . . . . ?
C33 C32 C34 C35 -178.9(4) . . . . ?
C10 Ni1 N3 C15 -70.0(4) . . . . ?
C10 Ni1 N3 C11 113.9(4) . . . . ?
C48 C49 C50 F6 -134.4(5) . . . . ?
C48 C49 C50 F5 106.2(5) . . . . ?
C48 C49 C50 F4 -14.8(6) . . . . ?
C48 C46 C45 C44 -1.7(7) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C87 C86 C85 C84 -179.0(4) . . . . ?
C87 C86 C88 C89 177.4(5) . . . . ?
C14 C13 C12 C11 2.9(8) . . . . ?
C28 C27 C29 C22 174.5(4) . . . . ?
C28 C27 C26 C24 -175.6(5) . . . . ?
C64 C62 C63 F45 -37.8(8) . . . . ?
C64 C62 C63 F43 79.2(7) . . . . ?
C64 C62 C63 F44 -159.8(6) . . . . ?
C64 C65 C66 F48 10.4(11) . . . . ?
C64 C65 C66 F47 127.8(8) . . . . ?
C64 C65 C66 F46 -105.1(11) . . . . ?
C64 C65 C66 F47A -152.7(11) . . . . ?
C64 C65 C66 F48A 44(4) . . . . ?
C64 C65 C66 F46A -66(2) . . . . ?
C63 C62 C64 C65 -177.9(6) . . . . ?
C82 C81 C80 C78 -177.4(4) . . . . ?
C55 C54 C53 C52 -179.7(4) . . . . ?
C55 C54 C56 C57 -179.6(5) . . . . ?
B1 C60 C67 C65 175.7(5) . . . . ?
B1 C60 C61 C62 -174.8(5) . . . . ?
B1 C76 C83 C81 176.6(4) . . . . ?
B1 C76 C77 C78 -175.0(4) . . . . ?
C66 C65 C64 C62 -179.4(6) . . . . ?
C90 C89 C88 C86 -179.6(5) . . . . ?
F48A C66 F47A F46A -97(4) . . . . ?
F48A C66 F46A F47A 124(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 42.9 0.0 ?
2 0.000 0.500 0.500 42.9 0.0 ?
3 0.119 0.198 0.847 153.2 26.5 ?
4 0.119 0.802 0.347 153.2 26.5 ?
5 0.236 0.337 0.405 62.3 3.6 ?
6 0.236 0.663 0.905 62.3 3.6 ?
7 0.264 0.163 0.595 62.3 3.6 ?
8 0.264 0.837 0.095 62.3 3.6 ?
9 0.381 0.302 0.153 153.2 26.9 ?
10 0.381 0.698 0.653 153.2 26.9 ?
11 0.500 0.000 0.500 42.9 0.0 ?
12 0.500 0.000 0.000 42.9 0.0 ?
13 0.619 0.302 0.347 153.2 26.4 ?
14 0.619 0.698 0.847 153.2 26.4 ?
15 0.736 0.163 0.905 62.3 3.6 ?
16 0.736 0.837 0.405 62.3 3.6 ?
17 0.764 0.337 0.095 62.3 3.6 ?
18 0.764 0.663 0.595 62.3 3.6 ?
19 0.881 0.198 0.653 153.2 26.8 ?
20 0.881 0.802 0.153 153.2 26.8 ?
