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#$Date: 2024-10-30 20:34:16 +0200 (Wed, 30 Oct 2024) $
#$Revision: 295677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158999.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_7158999
loop_
_publ_author_name
'Arsenov, Mikhail A.'
'Stoletova, Nadezhda V.'
'Savel'yeva, Tat'yana F.'
'Smol'yakov, Alexander F.'
'Maleev, Victor I.'
'Loginov, Dmitry A.'
'Larionov, Vladimir A.'
_publ_section_title
;
 An asymmetric metal-templated route to amino acids with an isoquinolone
 core via a Rh(iii)-catalyzed coupling of aryl hydroxamates with chiral
 propargylglycine Ni(ii) complexes
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01970A
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H37 F3 N4 Ni O4, 0.5(C H Cl3)'
_chemical_formula_sum            'C45.5 H37.5 Cl1.5 F3 N4 Ni O4'
_chemical_formula_weight         873.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.529(2)
_cell_length_b                   19.627(3)
_cell_length_c                   31.278(4)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      2.21
_cell_volume                     9533(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            172297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.464
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.3803
_exptl_absorpt_correction_T_min  0.2599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1624 before and 0.1031 after correction.
The Ratio of minimum to maximum transmission is 0.6834.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       plate
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Flack x determined using 5249 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.139(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         18714
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0998
_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)+(0.1388P)²+50.8436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14927
_reflns_number_total             18714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01970a2.cif
_cod_data_source_block           sr_4ha
_cod_depositor_comments
;

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C91 H75 Cl3 F6 N8 Ni2 O8'
_cod_original_formula_weight         1746.36
_cod_original_formula_moiety         '2(C45 H37 F3 N4 Ni O4), C H Cl3'
_cod_original_formula_units_Z            4
_cod_database_code               7158999
_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, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C34A(H34A), C36B(H36B), C1S(H1S)
3.b Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C3A(H3AA,H3AB), C13A(H13C,H13D), C40B(H40A,H40B), C36A(H36A,
 H36C), C35A(H35A,H35B), C37A(H37C,H37D), C37B(H37A,H37B), C38A(H38C,H38D),
 C3B(H3BA,H3BB), C38B(H38A,H38B), C39B(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C18A(H18A), C11B(H11B), C11A(H11A), N4B(H4B), C42B(H42B),
 C20B(H20B), C26A(H26A), C44A(H44A), C22A(H22A), C5A(H5A), C16B(H16B),
 C15A(H15A), C5B(H5B), C45A(H45A), N4A(H4A), C15B(H15B), C33B(H33B), C8A(H8A),
 C30A(H30A), C43B(H43B), C29A(H29A), C10A(H10A), C8B(H8B), C16A(H16A), C9B(H9B),
  C10B(H10B), C19B(H19B), C9A(H9A), C44B(H44B), C28A(H28A), C25A(H25A),
 C30B(H30B), C31A(H31A), C46B(H46B), C45B(H45B), C23A(H23A), C31B(H31B),
 C43A(H43A), C32B(H32B), C26B(H26B), C27B(H27B), C23B(H23B), C24B(H24B),
 C25B(H25B), C24A(H24A), C40A(H40C), C41A(H41A)
3.d Fitted hexagon refined as free rotating group:
 C26B(C27B,C22B,C23B,C24B,C25B)
;
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1B Ni 0.09885(8) 0.24844(6) 0.13327(4) 0.0210(3) Uani 1 1 d . . . . .
Ni1A Ni 0.44523(8) 0.37980(6) 0.43487(4) 0.0207(3) Uani 1 1 d . . . . .
Cl1S Cl 0.7344(3) 0.2604(2) 0.35511(16) 0.0767(14) Uani 1 1 d . . . . .
Cl2S Cl 0.5845(5) 0.3064(3) 0.31047(19) 0.0977(19) Uani 1 1 d . . . . .
Cl3S Cl 0.7521(5) 0.3781(3) 0.3016(2) 0.111(2) Uani 1 1 d . . . . .
O2A O 0.6182(5) 0.4752(4) 0.3711(3) 0.0300(17) Uani 1 1 d . . . . .
O1B O 0.2021(5) 0.2328(4) 0.1059(2) 0.0287(17) Uani 1 1 d . . . . .
O2B O 0.2925(6) 0.1516(4) 0.0875(3) 0.039(2) Uani 1 1 d . . . . .
N3A N 0.4874(6) 0.2888(4) 0.4480(3) 0.0216(18) Uani 1 1 d . . . . .
O1A O 0.5418(5) 0.3954(4) 0.4032(2) 0.0280(17) Uani 1 1 d . . . . .
N1B N 0.1127(6) 0.1637(4) 0.1607(3) 0.0248(19) Uani 1 1 d . . . . .
N1A N 0.4066(6) 0.4656(4) 0.4167(3) 0.0248(18) Uani 1 1 d . . . . .
N2A N 0.3497(6) 0.3573(4) 0.4685(3) 0.0219(18) Uani 1 1 d . . . . .
O4B O 0.3950(8) 0.2529(5) 0.2979(3) 0.062(3) Uani 1 1 d . . . . .
C2A C 0.4796(7) 0.5056(5) 0.3961(3) 0.022(2) Uani 1 1 d . . . . .
O3A O 0.3255(6) 0.2905(4) 0.5299(3) 0.038(2) Uani 1 1 d . . . . .
O3B O -0.1234(6) 0.3415(5) 0.1434(4) 0.056(3) Uani 1 1 d . . . . .
N2B N -0.0044(6) 0.2712(4) 0.1580(3) 0.0221(18) Uani 1 1 d . . . . .
N3B N 0.0962(6) 0.3397(4) 0.1058(3) 0.0240(18) Uani 1 1 d . . . . .
C13B C 0.1441(7) 0.0677(6) 0.1091(4) 0.029(2) Uani 1 1 d . . . . .
H13A H 0.190481 0.044601 0.094288 0.034 Uiso 1 1 calc R U . . .
H13B H 0.115532 0.034407 0.127093 0.034 Uiso 1 1 calc R U . . .
C4B C 0.2959(7) 0.1340(5) 0.2007(3) 0.025(2) Uani 1 1 d . . . . .
C19A C 0.4948(7) 0.5108(5) 0.5032(4) 0.026(2) Uani 1 1 d . . . . .
H19A H 0.435480 0.512448 0.499333 0.031 Uiso 1 1 calc R U . . .
O4A O 0.3122(8) 0.3803(5) 0.2243(3) 0.064(3) Uani 1 1 d . . . . .
C12B C 0.3463(8) 0.1001(5) 0.2339(4) 0.029(2) Uani 1 1 d . . . . .
C1B C 0.2329(7) 0.1730(6) 0.1082(3) 0.025(2) Uani 1 1 d . . . . .
C3A C 0.4581(8) 0.5412(6) 0.3532(4) 0.031(2) Uani 1 1 d . . . . .
H3AA H 0.419403 0.578790 0.359239 0.037 Uiso 1 1 calc R U . . .
H3AB H 0.510970 0.560733 0.342032 0.037 Uiso 1 1 calc R U . . .
C12A C 0.3856(7) 0.5319(5) 0.2801(4) 0.028(2) Uani 1 1 d . . . . .
C18A C 0.5249(7) 0.4859(5) 0.5403(4) 0.028(2) Uani 1 1 d . . . . .
H18A H 0.487472 0.470446 0.561347 0.034 Uiso 1 1 calc R U . . .
F3A F 0.7299(9) 0.4467(11) 0.5896(4) 0.144(8) Uani 1 1 d . . . . .
C27A C 0.2622(7) 0.4538(5) 0.4462(3) 0.024(2) Uani 1 1 d . . . . .
C11B C 0.3664(8) 0.0327(6) 0.2342(4) 0.033(3) Uani 1 1 d . . . . .
H11B H 0.347547 0.006224 0.211433 0.040 Uiso 1 1 calc R U . . .
C11A C 0.3909(9) 0.6033(6) 0.2735(4) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.414151 0.630826 0.294718 0.045 Uiso 1 1 calc R U . . .
C1A C 0.5558(7) 0.4558(5) 0.3889(3) 0.023(2) Uani 1 1 d . . . . .
C4A C 0.4186(7) 0.4993(5) 0.3187(3) 0.027(2) Uani 1 1 d . . . . .
N4B N 0.3249(8) 0.2409(5) 0.2343(3) 0.046(3) Uani 1 1 d . . . . .
H4B H 0.320597 0.284381 0.231627 0.055 Uiso 1 1 calc R U . . .
C2B C 0.1834(6) 0.1232(5) 0.1381(3) 0.022(2) Uani 1 1 d . . . . .
C7B C 0.3809(9) 0.1401(6) 0.2685(4) 0.035(3) Uani 1 1 d . . . . .
C32A C 0.2734(7) 0.3899(5) 0.4684(4) 0.027(2) Uani 1 1 d . . . . .
C21B C 0.0721(8) 0.1409(5) 0.1926(4) 0.031(3) Uani 1 1 d . . . . .
C14B C 0.0817(7) 0.0925(5) 0.0770(3) 0.024(2) Uani 1 1 d . . . . .
F2A F 0.6260(7) 0.4936(6) 0.6211(3) 0.074(3) Uani 1 1 d . . . . .
C42A C 0.6154(8) 0.4840(5) 0.5464(4) 0.031(3) Uani 1 1 d . . . . .
C42B C 0.2001(8) 0.4892(6) 0.0962(4) 0.036(3) Uani 1 1 d . . . . .
H42B H 0.238688 0.462237 0.081012 0.043 Uiso 1 1 calc R U . . .
C20B C -0.0048(7) 0.1089(6) 0.0855(4) 0.031(2) Uani 1 1 d . . . . .
H20B H -0.024526 0.103005 0.113340 0.037 Uiso 1 1 calc R U . . .
C13A C 0.5135(6) 0.5604(5) 0.4281(3) 0.020(2) Uani 1 1 d . . . . .
H13C H 0.559125 0.585847 0.414229 0.024 Uiso 1 1 calc R U . . .
H13D H 0.467001 0.592122 0.433980 0.024 Uiso 1 1 calc R U . . .
C40B C 0.1463(7) 0.3831(5) 0.1362(4) 0.029(2) Uani 1 1 d . . . . .
H40A H 0.205935 0.368332 0.135821 0.035 Uiso 1 1 calc R U . . .
H40B H 0.124374 0.375584 0.164856 0.035 Uiso 1 1 calc R U . . .
C26A C 0.3100(7) 0.6176(6) 0.4321(4) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.333128 0.613356 0.459384 0.041 Uiso 1 1 calc R U . . .
C14A C 0.5472(7) 0.5343(5) 0.4702(3) 0.021(2) Uani 1 1 d . . . . .
C44A C 0.5602(11) 0.0712(7) 0.4028(5) 0.052(4) Uani 1 1 d . . . . .
H44A H 0.609966 0.052108 0.391329 0.063 Uiso 1 1 calc R U . . .
C36A C 0.5981(9) 0.3204(6) 0.4944(4) 0.035(3) Uani 1 1 d . . . . .
H36A H 0.596077 0.369417 0.490428 0.042 Uiso 1 1 calc R U . . .
H36C H 0.653504 0.308181 0.506518 0.042 Uiso 1 1 calc R U . . .
C39A C 0.4712(7) 0.1700(5) 0.4165(4) 0.027(2) Uani 1 1 d . . . . .
C35A C 0.5247(8) 0.2965(7) 0.5231(4) 0.036(3) Uani 1 1 d . . . . .
H35A H 0.503804 0.333475 0.540838 0.043 Uiso 1 1 calc R U . . .
H35B H 0.543331 0.259402 0.541403 0.043 Uiso 1 1 calc R U . . .
C37A C 0.5829(6) 0.2838(5) 0.4529(3) 0.021(2) Uani 1 1 d . . . . .
H37C H 0.612518 0.306133 0.429431 0.025 Uiso 1 1 calc R U . . .
H37D H 0.601577 0.236711 0.454512 0.025 Uiso 1 1 calc R U . . .
C22A C 0.2579(9) 0.5654(7) 0.3685(5) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.244095 0.526557 0.352883 0.051 Uiso 1 1 calc R U . . .
C34A C 0.4531(7) 0.2719(5) 0.4914(3) 0.025(2) Uani 1 1 d . . . . .
H34A H 0.444905 0.222593 0.494009 0.030 Uiso 1 1 calc R U . . .
C36B C 0.0028(8) 0.3560(5) 0.1024(4) 0.031(3) Uani 1 1 d . . . . .
H36B H -0.006027 0.405450 0.102690 0.038 Uiso 1 1 calc R U . . .
C34B C -0.0446(9) 0.2392(6) 0.1917(4) 0.037(3) Uani 1 1 d . . . . .
C5A C 0.4157(8) 0.4317(5) 0.3194(3) 0.030(3) Uani 1 1 d . . . . .
H5A H 0.437707 0.409926 0.343439 0.036 Uiso 1 1 calc R U . . .
C16B C 0.0495(9) 0.1223(7) 0.0032(4) 0.046(3) Uani 1 1 d . . . . .
H16B H 0.068202 0.128252 -0.024818 0.055 Uiso 1 1 calc R U . . .
C15A C 0.6348(9) 0.5327(6) 0.4758(4) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.670779 0.547632 0.453976 0.045 Uiso 1 1 calc R U . . .
C5B C 0.2862(8) 0.2006(6) 0.2032(4) 0.032(3) Uani 1 1 d . . . . .
H5B H 0.251373 0.221806 0.183002 0.038 Uiso 1 1 calc R U . . .
C45A C 0.5467(10) 0.1410(7) 0.3988(4) 0.045(3) Uani 1 1 d . . . . .
H45A H 0.586673 0.168246 0.384638 0.054 Uiso 1 1 calc R U . . .
N4A N 0.3819(9) 0.3904(5) 0.2868(3) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.386135 0.346897 0.289041 0.057 Uiso 1 1 calc R U . . .
C15B C 0.1082(9) 0.0985(6) 0.0343(4) 0.036(3) Uani 1 1 d . . . . .
H15B H 0.164071 0.086769 0.026494 0.043 Uiso 1 1 calc R U . . .
C33B C -0.1163(10) 0.2654(7) 0.2135(5) 0.052(4) Uani 1 1 d . . . . .
H33B H -0.138506 0.307229 0.204796 0.062 Uiso 1 1 calc R U . . .
C41B C 0.1434(8) 0.4597(6) 0.1267(4) 0.033(3) Uani 1 1 d . . . . .
C8A C 0.3173(11) 0.5244(7) 0.2093(4) 0.051(4) Uani 1 1 d . . . . .
H8A H 0.291184 0.498384 0.188038 0.061 Uiso 1 1 calc R U . . .
C30A C 0.1201(9) 0.3919(7) 0.4855(5) 0.043(3) Uani 1 1 d . . . . .
H30A H 0.072774 0.370157 0.497533 0.052 Uiso 1 1 calc R U . . .
C21A C 0.3002(9) 0.5589(6) 0.4059(4) 0.038(3) Uani 1 1 d . . . . .
C33A C 0.3696(8) 0.3076(6) 0.4976(4) 0.030(2) Uani 1 1 d . . . . .
C43B C 0.1968(10) 0.5593(7) 0.0895(5) 0.050(4) Uani 1 1 d . . . . .
H43B H 0.235616 0.580119 0.071029 0.061 Uiso 1 1 calc R U . . .
C7A C 0.3495(9) 0.4920(6) 0.2477(4) 0.037(3) Uani 1 1 d . . . . .
C46A C 0.6469(10) 0.4589(8) 0.5870(4) 0.048(3) Uani 1 1 d . . . . .
C35B C -0.0488(8) 0.3223(5) 0.1382(4) 0.033(3) Uani 1 1 d . . . . .
C20A C 0.3282(7) 0.4892(5) 0.4227(4) 0.029(2) Uani 1 1 d . . . . .
C29A C 0.1111(8) 0.4544(6) 0.4666(5) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.058904 0.477438 0.468260 0.049 Uiso 1 1 calc R U . . .
C29B C -0.0058(8) 0.1771(5) 0.2100(4) 0.029(2) Uani 1 1 d . . . . .
C10A C 0.3622(9) 0.6324(6) 0.2362(4) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.367440 0.679161 0.231937 0.047 Uiso 1 1 calc R U . . .
C37B C -0.0241(9) 0.3254(6) 0.0579(4) 0.038(3) Uani 1 1 d . . . . .
H37A H -0.061895 0.286518 0.061759 0.045 Uiso 1 1 calc R U . . .
H37B H -0.053752 0.359322 0.040821 0.045 Uiso 1 1 calc R U . . .
C38A C 0.4536(7) 0.2457(5) 0.4122(4) 0.030(2) Uani 1 1 d . . . . .
H38C H 0.478811 0.261563 0.385675 0.036 Uiso 1 1 calc R U . . .
H38D H 0.391839 0.252409 0.410262 0.036 Uiso 1 1 calc R U . . .
C8B C 0.4260(8) 0.1083(6) 0.3021(4) 0.038(3) Uani 1 1 d . . . . .
H8B H 0.445420 0.134025 0.325124 0.046 Uiso 1 1 calc R U . . .
C3B C 0.2522(8) 0.0892(5) 0.1674(3) 0.026(2) Uani 1 1 d . . . . .
H3BA H 0.224917 0.051544 0.182252 0.032 Uiso 1 1 calc R U . . .
H3BB H 0.296663 0.070015 0.149236 0.032 Uiso 1 1 calc R U . . .
C16A C 0.6715(8) 0.5084(7) 0.5148(4) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.730765 0.508664 0.519036 0.048 Uiso 1 1 calc R U . . .
C6B C 0.3684(11) 0.2168(8) 0.2680(5) 0.055(4) Uani 1 1 d . . . . .
C9B C 0.4409(10) 0.0410(7) 0.3010(5) 0.050(4) Uani 1 1 d . . . . .
H9B H 0.470125 0.020346 0.323480 0.060 Uiso 1 1 calc R U . . .
C10B C 0.4126(8) 0.0009(6) 0.2659(4) 0.037(3) Uani 1 1 d . . . . .
H10B H 0.425022 -0.045385 0.264424 0.045 Uiso 1 1 calc R U . . .
C17B C -0.0342(10) 0.1369(6) 0.0134(5) 0.045(3) Uani 1 1 d . . . . .
C19B C -0.0605(8) 0.1324(6) 0.0566(4) 0.036(3) Uani 1 1 d . . . . .
H19B H -0.115685 0.145630 0.064667 0.043 Uiso 1 1 calc R U . . .
C9A C 0.3250(10) 0.5912(7) 0.2046(4) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.305217 0.611314 0.179520 0.054 Uiso 1 1 calc R U . . .
C44B C 0.1334(11) 0.5987(7) 0.1112(5) 0.054(4) Uani 1 1 d . . . . .
H44B H 0.126946 0.644380 0.103907 0.065 Uiso 1 1 calc R U . . .
F1A F 0.6067(7) 0.3961(6) 0.5985(3) 0.082(3) Uani 1 1 d . . . . .
C38B C 0.0605(10) 0.3036(6) 0.0362(4) 0.044(3) Uani 1 1 d . . . . .
H38A H 0.068472 0.254706 0.038115 0.053 Uiso 1 1 calc R U . . .
H38B H 0.061040 0.316960 0.006368 0.053 Uiso 1 1 calc R U . . .
F3B F -0.1046(12) 0.1257(7) -0.0528(5) 0.140(7) Uani 1 1 d . . . . .
C28A C 0.1792(8) 0.4832(6) 0.4451(4) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.170490 0.522952 0.429495 0.046 Uiso 1 1 calc R U . . .
C25A C 0.2852(9) 0.6805(7) 0.4172(5) 0.044(3) Uani 1 1 d . . . . .
H25A H 0.291353 0.718725 0.434508 0.052 Uiso 1 1 calc R U . . .
C30B C -0.0511(10) 0.1453(7) 0.2428(5) 0.049(3) Uani 1 1 d . . . . .
H30B H -0.031736 0.103082 0.252217 0.058 Uiso 1 1 calc R U . . .
C31A C 0.1998(9) 0.3615(6) 0.4864(4) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.204831 0.319490 0.499830 0.047 Uiso 1 1 calc R U . . .
C46B C 0.0885(8) 0.5010(6) 0.1485(4) 0.033(3) Uani 1 1 d . . . . .
H46B H 0.052989 0.480958 0.168889 0.040 Uiso 1 1 calc R U . . .
F1B F -0.1593(9) 0.1989(9) -0.0021(5) 0.122(6) Uani 1 1 d . . . . .
C45B C 0.0816(9) 0.5721(6) 0.1426(4) 0.039(3) Uani 1 1 d . . . . .
H45B H 0.044486 0.598922 0.158719 0.047 Uiso 1 1 calc R U . . .
C39B C 0.1292(8) 0.3406(5) 0.0608(4) 0.031(3) Uani 1 1 d . . . . .
H39A H 0.184023 0.317165 0.058652 0.038 Uiso 1 1 calc R U . . .
H39B H 0.135922 0.386892 0.050502 0.038 Uiso 1 1 calc R U . . .
C23A C 0.2348(11) 0.6278(8) 0.3532(6) 0.065(5) Uani 1 1 d . . . . .
H23A H 0.207913 0.631570 0.326713 0.078 Uiso 1 1 calc R U . . .
C6A C 0.3416(12) 0.4179(7) 0.2507(5) 0.057(4) Uani 1 1 d . . . . .
C31B C -0.1223(11) 0.1723(9) 0.2619(5) 0.056(4) Uani 1 1 d . . . . .
H31B H -0.147392 0.149704 0.284854 0.067 Uiso 1 1 calc R U . . .
C43A C 0.5021(12) 0.0296(7) 0.4233(7) 0.071(5) Uani 1 1 d . . . . .
H43A H 0.512559 -0.017004 0.424966 0.085 Uiso 1 1 calc R U . . .
C32B C -0.1566(10) 0.2313(8) 0.2479(5) 0.055(4) Uani 1 1 d . . . . .
H32B H -0.205743 0.249160 0.260703 0.067 Uiso 1 1 calc R U . . .
C18B C -0.0943(13) 0.1618(8) -0.0199(6) 0.066(5) Uani 1 1 d . . . . .
C26B C 0.0838(10) -0.0418(4) 0.2341(4) 0.129(10) Uani 1 1 d G U . . .
H26B H 0.063776 -0.085055 0.227233 0.155 Uiso 1 1 calc R U . . .
C27B C 0.0624(8) 0.0136(5) 0.2085(3) 0.063(4) Uani 1 1 d G . . . .
H27B H 0.028125 0.007285 0.184442 0.075 Uiso 1 1 calc R U . . .
C22B C 0.0923(7) 0.0783(4) 0.2188(3) 0.040(3) Uani 1 1 d G . . . .
C23B C 0.1435(7) 0.0876(4) 0.2548(3) 0.053(4) Uani 1 1 d G . . . .
H23B H 0.163457 0.130933 0.261713 0.063 Uiso 1 1 calc R U . . .
C24B C 0.1648(7) 0.0323(6) 0.2804(3) 0.070(5) Uani 1 1 d G . . . .
H24B H 0.199109 0.038594 0.304503 0.084 Uiso 1 1 calc R U . . .
C25B C 0.1350(9) -0.0324(5) 0.2701(4) 0.099(8) Uani 1 1 d G . . . .
H25B H 0.149269 -0.069401 0.287264 0.118 Uiso 1 1 calc R U . . .
C24A C 0.2520(11) 0.6869(8) 0.3777(5) 0.059(4) Uani 1 1 d . . . . .
H24A H 0.240432 0.729869 0.366583 0.071 Uiso 1 1 calc R U . . .
C40A C 0.4108(8) 0.1265(6) 0.4375(5) 0.047(3) Uani 1 1 d . . . . .
H40C H 0.359771 0.143728 0.448774 0.056 Uiso 1 1 calc R U . . .
C41A C 0.4315(11) 0.0550(8) 0.4407(6) 0.063(4) Uani 1 1 d . . . . .
H41A H 0.394289 0.026084 0.455359 0.075 Uiso 1 1 calc R U . . .
C1S C 0.6798(15) 0.3342(11) 0.3356(7) 0.086(7) Uani 1 1 d . . . . .
H1S H 0.664796 0.363588 0.359769 0.104 Uiso 1 1 calc R U . . .
F2B F -0.068(2) 0.2184(16) -0.0365(10) 0.232(12) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Ni1B N1B 88.0(4) . . ?
O1B Ni1B N3B 88.1(3) . . ?
N1B Ni1B N3B 174.4(4) . . ?
N2B Ni1B O1B 174.9(3) . . ?
N2B Ni1B N1B 97.0(4) . . ?
N2B Ni1B N3B 86.8(4) . . ?
O1A Ni1A N3A 89.5(3) . . ?
O1A Ni1A N1A 87.0(4) . . ?
O1A Ni1A N2A 175.6(3) . . ?
N1A Ni1A N3A 174.5(4) . . ?
N2A Ni1A N3A 86.1(4) . . ?
N2A Ni1A N1A 97.4(4) . . ?
C1B O1B Ni1B 117.1(7) . . ?
C37A N3A Ni1A 114.5(6) . . ?
C37A N3A C38A 112.8(8) . . ?
C34A N3A Ni1A 106.0(6) . . ?
C34A N3A C37A 104.3(8) . . ?
C34A N3A C38A 115.3(8) . . ?
C38A N3A Ni1A 104.0(6) . . ?
C1A O1A Ni1A 118.9(7) . . ?
C2B N1B Ni1B 109.3(6) . . ?
C21B N1B Ni1B 128.1(8) . . ?
C21B N1B C2B 122.6(9) . . ?
C2A N1A Ni1A 110.7(6) . . ?
C20A N1A Ni1A 124.7(7) . . ?
C20A N1A C2A 124.6(9) . . ?
C32A N2A Ni1A 125.7(7) . . ?
C32A N2A C33A 122.7(9) . . ?
C33A N2A Ni1A 111.3(7) . . ?
N1A C2A C3A 116.0(9) . . ?
N1A C2A C1A 107.7(8) . . ?
N1A C2A C13A 109.6(8) . . ?
C3A C2A C13A 108.5(8) . . ?
C1A C2A C3A 108.8(8) . . ?
C1A C2A C13A 105.8(8) . . ?
C34B N2B Ni1B 127.4(7) . . ?
C35B N2B Ni1B 115.4(7) . . ?
C35B N2B C34B 117.0(10) . . ?
C40B N3B Ni1B 103.1(6) . . ?
C40B N3B C39B 114.4(9) . . ?
C36B N3B Ni1B 104.2(6) . . ?
C36B N3B C40B 115.4(9) . . ?
C36B N3B C39B 105.3(9) . . ?
C39B N3B Ni1B 114.2(6) . . ?
H13A C13B H13B 107.5 . . ?
C2B C13B H13A 108.5 . . ?
C2B C13B H13B 108.5 . . ?
C14B C13B H13A 108.5 . . ?
C14B C13B H13B 108.5 . . ?
C14B C13B C2B 115.2(9) . . ?
C12B C4B C3B 117.4(9) . . ?
C5B C4B C12B 118.1(10) . . ?
C5B C4B C3B 124.3(10) . . ?
C18A C19A H19A 118.1 . . ?
C18A C19A C14A 123.9(10) . . ?
C14A C19A H19A 118.1 . . ?
C11B C12B C4B 125.0(10) . . ?
C11B C12B C7B 116.0(10) . . ?
C7B C12B C4B 119.0(10) . . ?
O1B C1B C2B 115.4(9) . . ?
O2B C1B O1B 125.5(10) . . ?
O2B C1B C2B 119.0(10) . . ?
C2A C3A H3AA 107.8 . . ?
C2A C3A H3AB 107.8 . . ?
H3AA C3A H3AB 107.2 . . ?
C4A C3A C2A 117.9(9) . . ?
C4A C3A H3AA 107.8 . . ?
C4A C3A H3AB 107.8 . . ?
C11A C12A C4A 122.2(10) . . ?
C7A C12A C11A 118.0(11) . . ?
C7A C12A C4A 119.7(10) . . ?
C19A C18A H18A 120.9 . . ?
C19A C18A C42A 118.1(11) . . ?
C42A C18A H18A 120.9 . . ?
C20A C27A C32A 125.4(10) . . ?
C28A C27A C32A 118.5(10) . . ?
C28A C27A C20A 116.0(10) . . ?
C12B C11B H11B 117.7 . . ?
C12B C11B C10B 124.7(11) . . ?
C10B C11B H11B 117.7 . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A C12A 121.1(12) . . ?
C10A C11A H11A 119.4 . . ?
O2A C1A O1A 127.0(10) . . ?
O2A C1A C2A 119.3(8) . . ?
O1A C1A C2A 113.7(9) . . ?
C12A C4A C3A 120.1(9) . . ?
C5A C4A C3A 123.6(10) . . ?
C5A C4A C12A 116.1(10) . . ?
C5B N4B H4B 117.7 . . ?
C6B N4B H4B 117.7 . . ?
C6B N4B C5B 124.6(11) . . ?
N1B C2B C13B 110.7(8) . . ?
N1B C2B C1B 107.9(8) . . ?
N1B C2B C3B 116.3(8) . . ?
C13B C2B C1B 106.6(8) . . ?
C13B C2B C3B 108.3(8) . . ?
C1B C2B C3B 106.5(8) . . ?
C12B C7B C6B 119.0(11) . . ?
C8B C7B C12B 120.3(10) . . ?
C8B C7B C6B 120.7(11) . . ?
N2A C32A C27A 121.3(9) . . ?
N2A C32A C31A 122.2(9) . . ?
C31A C32A C27A 116.3(10) . . ?
N1B C21B C29B 121.3(10) . . ?
N1B C21B C22B 127.9(10) . . ?
C29B C21B C22B 110.8(9) . . ?
C20B C14B C13B 125.0(10) . . ?
C15B C14B C13B 118.8(10) . . ?
C15B C14B C20B 116.2(10) . . ?
C18A C42A C46A 117.6(12) . . ?
C16A C42A C18A 120.7(11) . . ?
C16A C42A C46A 121.6(12) . . ?
C41B C42B H42B 120.6 . . ?
C43B C42B H42B 120.6 . . ?
C43B C42B C41B 118.8(13) . . ?
C14B C20B H20B 117.6 . . ?
C19B C20B C14B 124.8(12) . . ?
C19B C20B H20B 117.6 . . ?
C2A C13A H13C 108.2 . . ?
C2A C13A H13D 108.2 . . ?
H13C C13A H13D 107.4 . . ?
C14A C13A C2A 116.3(8) . . ?
C14A C13A H13C 108.2 . . ?
C14A C13A H13D 108.2 . . ?
N3B C40B H40A 108.6 . . ?
N3B C40B H40B 108.6 . . ?
N3B C40B C41B 114.8(9) . . ?
H40A C40B H40B 107.5 . . ?
C41B C40B H40A 108.6 . . ?
C41B C40B H40B 108.6 . . ?
C21A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C25A C26A C21A 120.1(13) . . ?
C19A C14A C13A 123.8(10) . . ?
C15A C14A C19A 118.5(10) . . ?
C15A C14A C13A 117.7(10) . . ?
C45A C44A H44A 119.1 . . ?
C43A C44A H44A 119.1 . . ?
C43A C44A C45A 121.8(16) . . ?
H36A C36A H36C 109.0 . . ?
C35A C36A H36A 110.9 . . ?
C35A C36A H36C 110.9 . . ?
C37A C36A H36A 110.9 . . ?
C37A C36A H36C 110.9 . . ?
C37A C36A C35A 104.1(9) . . ?
C45A C39A C38A 120.6(11) . . ?
C45A C39A C40A 118.9(11) . . ?
C40A C39A C38A 120.5(10) . . ?
C36A C35A H35A 110.8 . . ?
C36A C35A H35B 110.8 . . ?
C36A C35A C34A 104.7(9) . . ?
H35A C35A H35B 108.9 . . ?
C34A C35A H35A 110.8 . . ?
C34A C35A H35B 110.8 . . ?
N3A C37A C36A 102.3(8) . . ?
N3A C37A H37C 111.3 . . ?
N3A C37A H37D 111.3 . . ?
C36A C37A H37C 111.3 . . ?
C36A C37A H37D 111.3 . . ?
H37C C37A H37D 109.2 . . ?
C21A C22A H22A 119.4 . . ?
C21A C22A C23A 121.2(14) . . ?
C23A C22A H22A 119.4 . . ?
N3A C34A C35A 104.7(9) . . ?
N3A C34A H34A 110.0 . . ?
C35A C34A H34A 110.0 . . ?
C33A C34A N3A 109.0(8) . . ?
C33A C34A C35A 113.0(9) . . ?
C33A C34A H34A 110.0 . . ?
N3B C36B H36B 110.4 . . ?
N3B C36B C35B 111.5(9) . . ?
N3B C36B C37B 103.9(10) . . ?
C35B C36B H36B 110.4 . . ?
C35B C36B C37B 110.1(10) . . ?
C37B C36B H36B 110.4 . . ?
N2B C34B C33B 124.3(10) . . ?
N2B C34B C29B 119.3(10) . . ?
C33B C34B C29B 116.0(10) . . ?
C4A C5A H5A 117.4 . . ?
C4A C5A N4A 125.2(11) . . ?
N4A C5A H5A 117.4 . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B H16B 119.3 . . ?
C17B C16B C15B 121.4(13) . . ?
C14A C15A H15A 119.6 . . ?
C14A C15A C16A 120.8(12) . . ?
C16A C15A H15A 119.6 . . ?
C4B C5B N4B 123.9(11) . . ?
C4B C5B H5B 118.1 . . ?
N4B C5B H5B 118.1 . . ?
C44A C45A C39A 119.0(14) . . ?
C44A C45A H45A 120.5 . . ?
C39A C45A H45A 120.5 . . ?
C5A N4A H4A 119.0 . . ?
C6A N4A C5A 122.1(11) . . ?
C6A N4A H4A 119.0 . . ?
C14B C15B C16B 119.6(12) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C34B C33B H33B 118.4 . . ?
C34B C33B C32B 123.1(13) . . ?
C32B C33B H33B 118.4 . . ?
C42B C41B C40B 120.8(11) . . ?
C46B C41B C42B 118.8(11) . . ?
C46B C41B C40B 120.3(11) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C9A C8A C7A 119.6(12) . . ?
C29A C30A H30A 120.4 . . ?
C29A C30A C31A 119.3(12) . . ?
C31A C30A H30A 120.4 . . ?
C26A C21A C20A 119.8(11) . . ?
C22A C21A C26A 118.5(12) . . ?
C22A C21A C20A 121.4(11) . . ?
N2A C33A C34A 116.5(9) . . ?
O3A C33A N2A 126.6(10) . . ?
O3A C33A C34A 116.8(9) . . ?
C42B C43B H43B 120.3 . . ?
C42B C43B C44B 119.4(14) . . ?
C44B C43B H43B 120.3 . . ?
C12A C7A C8A 119.6(11) . . ?
C12A C7A C6A 122.9(11) . . ?
C8A C7A C6A 117.5(11) . . ?
F3A C46A C42A 116.7(13) . . ?
F3A C46A F1A 104.8(14) . . ?
F2A C46A F3A 106.7(14) . . ?
F2A C46A C42A 117.0(12) . . ?
F2A C46A F1A 97.8(12) . . ?
F1A C46A C42A 111.5(12) . . ?
O3B C35B N2B 129.9(11) . . ?
O3B C35B C36B 117.3(10) . . ?
N2B C35B C36B 112.7(10) . . ?
N1A C20A C27A 124.0(10) . . ?
N1A C20A C21A 122.0(10) . . ?
C27A C20A C21A 114.0(10) . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.1(12) . . ?
C28A C29A H29A 120.0 . . ?
C34B C29B C21B 125.3(10) . . ?
C30B C29B C21B 117.5(10) . . ?
C30B C29B C34B 116.7(11) . . ?
C11A C10A H10A 120.3 . . ?
C11A C10A C9A 119.4(12) . . ?
C9A C10A H10A 120.3 . . ?
C36B C37B H37A 110.6 . . ?
C36B C37B H37B 110.6 . . ?
H37A C37B H37B 108.8 . . ?
C38B C37B C36B 105.6(10) . . ?
C38B C37B H37A 110.6 . . ?
C38B C37B H37B 110.6 . . ?
N3A C38A C39A 115.2(9) . . ?
N3A C38A H38C 108.5 . . ?
N3A C38A H38D 108.5 . . ?
C39A C38A H38C 108.5 . . ?
C39A C38A H38D 108.5 . . ?
H38C C38A H38D 107.5 . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B C7B 120.2(12) . . ?
C9B C8B H8B 119.9 . . ?
C4B C3B C2B 117.4(8) . . ?
C4B C3B H3BA 108.0 . . ?
C4B C3B H3BB 108.0 . . ?
C2B C3B H3BA 108.0 . . ?
C2B C3B H3BB 108.0 . . ?
H3BA C3B H3BB 107.2 . . ?
C42A C16A C15A 117.9(11) . . ?
C42A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
O4B C6B N4B 124.0(14) . . ?
O4B C6B C7B 121.0(13) . . ?
N4B C6B C7B 115.0(12) . . ?
C8B C9B H9B 119.6 . . ?
C8B C9B C10B 120.8(12) . . ?
C10B C9B H9B 119.6 . . ?
C11B C10B C9B 117.9(11) . . ?
C11B C10B H10B 121.1 . . ?
C9B C10B H10B 121.1 . . ?
C16B C17B C19B 119.0(12) . . ?
C16B C17B C18B 120.3(15) . . ?
C19B C17B C18B 120.6(14) . . ?
C20B C19B C17B 118.8(12) . . ?
C20B C19B H19B 120.6 . . ?
C17B C19B H19B 120.6 . . ?
C8A C9A C10A 122.1(12) . . ?
C8A C9A H9A 119.0 . . ?
C10A C9A H9A 119.0 . . ?
C43B C44B H44B 118.7 . . ?
C45B C44B C43B 122.6(12) . . ?
C45B C44B H44B 118.7 . . ?
C37B C38B H38A 110.9 . . ?
C37B C38B H38B 110.9 . . ?
H38A C38B H38B 108.9 . . ?
C39B C38B C37B 104.3(10) . . ?
C39B C38B H38A 110.9 . . ?
C39B C38B H38B 110.9 . . ?
C27A C28A H28A 119.3 . . ?
C29A C28A C27A 121.5(11) . . ?
C29A C28A H28A 119.3 . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A C26A 120.2(14) . . ?
C24A C25A H25A 119.9 . . ?
C29B C30B H30B 118.0 . . ?
C31B C30B C29B 124.0(13) . . ?
C31B C30B H30B 118.0 . . ?
C32A C31A H31A 118.0 . . ?
C30A C31A C32A 124.0(11) . . ?
C30A C31A H31A 118.0 . . ?
C41B C46B H46B 117.6 . . ?
C41B C46B C45B 124.8(12) . . ?
C45B C46B H46B 117.6 . . ?
C44B C45B C46B 115.3(12) . . ?
C44B C45B H45B 122.4 . . ?
C46B C45B H45B 122.4 . . ?
N3B C39B C38B 103.4(10) . . ?
N3B C39B H39A 111.1 . . ?
N3B C39B H39B 111.1 . . ?
C38B C39B H39A 111.1 . . ?
C38B C39B H39B 111.1 . . ?
H39A C39B H39B 109.0 . . ?
C22A C23A H23A 120.1 . . ?
C22A C23A C24A 119.7(16) . . ?
C24A C23A H23A 120.1 . . ?
O4A C6A N4A 119.4(13) . . ?
O4A C6A C7A 126.8(13) . . ?
N4A C6A C7A 113.5(12) . . ?
C30B C31B H31B 119.6 . . ?
C32B C31B C30B 120.8(13) . . ?
C32B C31B H31B 119.6 . . ?
C44A C43A H43A 119.6 . . ?
C41A C43A C44A 120.8(14) . . ?
C41A C43A H43A 119.6 . . ?
C33B C32B H32B 120.7 . . ?
C31B C32B C33B 118.6(14) . . ?
C31B C32B H32B 120.7 . . ?
F3B C18B C17B 118.0(15) . . ?
F3B C18B F1B 122.6(17) . . ?
F3B C18B F2B 101(2) . . ?
F1B C18B C17B 111.0(16) . . ?
F2B C18B C17B 112(2) . . ?
F2B C18B F1B 86.4(19) . . ?
C27B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C27B C22B C21B 123.2(7) . . ?
C27B C22B C23B 120.0 . . ?
C23B C22B C21B 116.8(7) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25A C24A C23A 119.6(14) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C39A C40A H40C 121.1 . . ?
C39A C40A C41A 117.8(13) . . ?
C41A C40A H40C 121.1 . . ?
C43A C41A C40A 121.5(15) . . ?
C43A C41A H41A 119.2 . . ?
C40A C41A H41A 119.2 . . ?
Cl1S C1S H1S 109.1 . . ?
Cl2S C1S Cl1S 107.5(12) . . ?
Cl2S C1S Cl3S 114.6(13) . . ?
Cl2S C1S H1S 109.1 . . ?
Cl3S C1S Cl1S 107.4(12) . . ?
Cl3S C1S H1S 109.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1B O1B 1.843(8) . ?
Ni1B N1B 1.883(8) . ?
Ni1B N2B 1.836(9) . ?
Ni1B N3B 1.987(8) . ?
Ni1A N3A 1.947(8) . ?
Ni1A O1A 1.822(8) . ?
Ni1A N1A 1.876(9) . ?
Ni1A N2A 1.872(9) . ?
Cl1S C1S 1.79(2) . ?
Cl2S C1S 1.76(3) . ?
Cl3S C1S 1.77(2) . ?
O2A C1A 1.182(13) . ?
O1B C1B 1.271(13) . ?
O2B C1B 1.205(13) . ?
N3A C37A 1.495(14) . ?
N3A C34A 1.494(12) . ?
N3A C38A 1.498(13) . ?
O1A C1A 1.286(12) . ?
N1B C2B 1.529(13) . ?
N1B C21B 1.264(15) . ?
N1A C2A 1.522(13) . ?
N1A C20A 1.316(15) . ?
N2A C32A 1.346(14) . ?
N2A C33A 1.368(13) . ?
O4B C6B 1.243(17) . ?
C2A C3A 1.552(15) . ?
C2A C1A 1.551(15) . ?
C2A C13A 1.561(14) . ?
O3A C33A 1.266(14) . ?
O3B C35B 1.229(15) . ?
N2B C34B 1.376(14) . ?
N2B C35B 1.365(14) . ?
N3B C40B 1.496(14) . ?
N3B C36B 1.489(15) . ?
N3B C39B 1.497(14) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C2B 1.543(16) . ?
C13B C14B 1.477(15) . ?
C4B C12B 1.461(15) . ?
C4B C5B 1.317(15) . ?
C4B C3B 1.522(15) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.341(16) . ?
C19A C14A 1.393(15) . ?
O4A C6A 1.199(17) . ?
C12B C11B 1.359(16) . ?
C12B C7B 1.442(16) . ?
C1B C2B 1.554(14) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.489(15) . ?
C12A C11A 1.419(15) . ?
C12A C4A 1.459(15) . ?
C12A C7A 1.399(16) . ?
C18A H18A 0.9300 . ?
C18A C42A 1.419(17) . ?
F3A C46A 1.313(19) . ?
C27A C32A 1.444(14) . ?
C27A C20A 1.441(14) . ?
C27A C28A 1.413(15) . ?
C11B H11B 0.9300 . ?
C11B C10B 1.373(16) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.372(17) . ?
C4A C5A 1.329(15) . ?
N4B H4B 0.8600 . ?
N4B C5B 1.390(15) . ?
N4B C6B 1.340(17) . ?
C2B C3B 1.559(14) . ?
C7B C8B 1.409(17) . ?
C7B C6B 1.518(18) . ?
C32A C31A 1.390(17) . ?
C21B C29B 1.504(16) . ?
C21B C22B 1.510(12) . ?
C14B C20B 1.406(16) . ?
C14B C15B 1.403(15) . ?
F2A C46A 1.307(16) . ?
C42A C46A 1.447(18) . ?
C42A C16A 1.403(18) . ?
C42B H42B 0.9300 . ?
C42B C41B 1.421(17) . ?
C42B C43B 1.392(18) . ?
C20B H20B 0.9300 . ?
C20B C19B 1.335(17) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.507(14) . ?
C40B H40A 0.9700 . ?
C40B H40B 0.9700 . ?
C40B C41B 1.533(15) . ?
C26A H26A 0.9300 . ?
C26A C21A 1.421(17) . ?
C26A C25A 1.375(17) . ?
C14A C15A 1.372(17) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.393(18) . ?
C44A C43A 1.38(2) . ?
C36A H36A 0.9700 . ?
C36A H36C 0.9700 . ?
C36A C35A 1.525(18) . ?
C36A C37A 1.504(14) . ?
C39A C45A 1.417(18) . ?
C39A C38A 1.515(14) . ?
C39A C40A 1.429(17) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A C34A 1.567(16) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.347(18) . ?
C22A C23A 1.36(2) . ?
C34A H34A 0.9800 . ?
C34A C33A 1.485(15) . ?
C36B H36B 0.9800 . ?
C36B C35B 1.528(16) . ?
C36B C37B 1.572(16) . ?
C34B C33B 1.404(18) . ?
C34B C29B 1.475(15) . ?
C5A H5A 0.9300 . ?
C5A N4A 1.404(15) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.412(18) . ?
C16B C17B 1.37(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.426(18) . ?
C5B H5B 0.9300 . ?
C45A H45A 0.9300 . ?
N4A H4A 0.8600 . ?
N4A C6A 1.398(18) . ?
C15B H15B 0.9300 . ?
C33B H33B 0.9300 . ?
C33B C32B 1.42(2) . ?
C41B C46B 1.361(17) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.448(18) . ?
C8A C9A 1.325(19) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.370(17) . ?
C30A C31A 1.373(18) . ?
C21A C20A 1.529(16) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.43(2) . ?
C7A C6A 1.463(18) . ?
C46A F1A 1.428(19) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.374(18) . ?
C29B C30B 1.391(18) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.403(19) . ?
C37B H37A 0.9700 . ?
C37B H37B 0.9700 . ?
C37B C38B 1.54(2) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.341(19) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C16A H16A 0.9300 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.420(19) . ?
C10B H10B 0.9300 . ?
C17B C19B 1.414(19) . ?
C17B C18B 1.48(2) . ?
C19B H19B 0.9300 . ?
C9A H9A 0.9300 . ?
C44B H44B 0.9300 . ?
C44B C45B 1.37(2) . ?
C38B H38A 0.9700 . ?
C38B H38B 0.9700 . ?
C38B C39B 1.501(18) . ?
F3B C18B 1.26(2) . ?
C28A H28A 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.34(2) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.36(2) . ?
C31A H31A 0.9300 . ?
C46B H46B 0.9300 . ?
C46B C45B 1.411(16) . ?
F1B C18B 1.36(2) . ?
C45B H45B 0.9300 . ?
C39B H39A 0.9700 . ?
C39B H39B 0.9700 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.42(2) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.35(2) . ?
C43A H43A 0.9300 . ?
C43A C41A 1.32(3) . ?
C32B H32B 0.9300 . ?
C18B F2B 1.29(3) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C26B C25B 1.3900 . ?
C27B H27B 0.9300 . ?
C27B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9300 . ?
C24A H24A 0.9300 . ?
C40A H40C 0.9300 . ?
C40A C41A 1.445(19) . ?
C41A H41A 0.9300 . ?
C1S H1S 0.9800 . ?
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
Ni1B O1B C1B O2B 168.9(9) . . . . ?
Ni1B O1B C1B C2B -6.4(12) . . . . ?
Ni1B N1B C2B C13B -102.7(8) . . . . ?
Ni1B N1B C2B C1B 13.6(9) . . . . ?
Ni1B N1B C2B C3B 133.1(8) . . . . ?
Ni1B N1B C21B C29B 9.2(17) . . . . ?
Ni1B N1B C21B C22B -169.4(8) . . . . ?
Ni1B N2B C34B C33B 169.4(11) . . . . ?
Ni1B N2B C34B C29B -3.4(17) . . . . ?
Ni1B N2B C35B O3B 168.3(12) . . . . ?
Ni1B N2B C35B C36B -7.3(12) . . . . ?
Ni1B N3B C40B C41B -171.0(8) . . . . ?
Ni1B N3B C36B C35B 29.4(10) . . . . ?
Ni1B N3B C36B C37B -89.1(8) . . . . ?
Ni1B N3B C39B C38B 70.6(10) . . . . ?
Ni1A N3A C37A C36A 70.9(9) . . . . ?
Ni1A N3A C34A C35A -91.3(8) . . . . ?
Ni1A N3A C34A C33A 29.9(10) . . . . ?
Ni1A N3A C38A C39A -175.2(8) . . . . ?
Ni1A O1A C1A O2A 173.4(9) . . . . ?
Ni1A O1A C1A C2A -7.8(12) . . . . ?
Ni1A N1A C2A C3A 133.8(8) . . . . ?
Ni1A N1A C2A C1A 11.6(10) . . . . ?
Ni1A N1A C2A C13A -103.0(8) . . . . ?
Ni1A N1A C20A C27A 3.6(16) . . . . ?
Ni1A N1A C20A C21A -178.3(8) . . . . ?
Ni1A N2A C32A C27A -10.0(15) . . . . ?
Ni1A N2A C32A C31A 164.6(9) . . . . ?
Ni1A N2A C33A O3A 165.4(11) . . . . ?
Ni1A N2A C33A C34A -12.1(12) . . . . ?
O1B Ni1B N1B C2B -14.2(7) . . . . ?
O1B Ni1B N1B C21B 165.9(11) . . . . ?
O1B C1B C2B N1B -5.2(12) . . . . ?
O1B C1B C2B C13B 113.7(10) . . . . ?
O1B C1B C2B C3B -130.8(9) . . . . ?
O2B C1B C2B N1B 179.2(10) . . . . ?
O2B C1B C2B C13B -61.9(12) . . . . ?
O2B C1B C2B C3B 53.7(13) . . . . ?
N3A Ni1A O1A C1A -171.8(8) . . . . ?
N3A Ni1A N2A C32A -162.4(9) . . . . ?
N3A Ni1A N2A C33A 24.5(8) . . . . ?
N3A C34A C33A N2A -12.9(14) . . . . ?
N3A C34A C33A O3A 169.4(10) . . . . ?
O1A Ni1A N1A C2A -12.9(7) . . . . ?
O1A Ni1A N1A C20A 170.0(9) . . . . ?
N1B Ni1B O1B C1B 12.4(8) . . . . ?
N1B Ni1B N2B C34B 10.7(10) . . . . ?
N1B Ni1B N2B C35B -163.5(8) . . . . ?
N1B C2B C3B C4B -51.1(13) . . . . ?
N1B C21B C29B C34B 2.6(19) . . . . ?
N1B C21B C29B C30B 174.3(12) . . . . ?
N1B C21B C22B C27B -87.4(15) . . . . ?
N1B C21B C22B C23B 92.5(13) . . . . ?
N1A Ni1A O1A C1A 12.5(8) . . . . ?
N1A Ni1A N2A C32A 13.3(9) . . . . ?
N1A Ni1A N2A C33A -159.7(8) . . . . ?
N1A C2A C3A C4A -51.9(14) . . . . ?
N1A C2A C1A O2A 176.0(10) . . . . ?
N1A C2A C1A O1A -3.0(12) . . . . ?
N1A C2A C13A C14A 59.1(11) . . . . ?
N2A Ni1A N1A C2A 167.1(7) . . . . ?
N2A Ni1A N1A C20A -10.0(10) . . . . ?
N2A C32A C31A C30A -177.4(13) . . . . ?
C2A N1A C20A C27A -173.0(10) . . . . ?
C2A N1A C20A C21A 5.1(17) . . . . ?
C2A C3A C4A C12A 171.0(10) . . . . ?
C2A C3A C4A C5A -13.1(17) . . . . ?
C2A C13A C14A C19A -74.8(12) . . . . ?
C2A C13A C14A C15A 104.1(11) . . . . ?
N2B Ni1B N1B C2B 165.9(7) . . . . ?
N2B Ni1B N1B C21B -14.0(11) . . . . ?
N2B C34B C33B C32B 179.8(14) . . . . ?
N2B C34B C29B C21B -5.5(18) . . . . ?
N2B C34B C29B C30B -177.3(12) . . . . ?
N3B Ni1B O1B C1B -171.7(8) . . . . ?
N3B Ni1B N2B C34B -165.3(10) . . . . ?
N3B Ni1B N2B C35B 20.6(8) . . . . ?
N3B C40B C41B C42B -83.6(13) . . . . ?
N3B C40B C41B C46B 98.9(13) . . . . ?
N3B C36B C35B O3B 167.4(11) . . . . ?
N3B C36B C35B N2B -16.5(13) . . . . ?
N3B C36B C37B C38B -8.7(11) . . . . ?
C13B C2B C3B C4B -176.5(9) . . . . ?
C13B C14B C20B C19B 178.8(11) . . . . ?
C13B C14B C15B C16B -179.8(11) . . . . ?
C4B C12B C11B C10B -178.9(12) . . . . ?
C4B C12B C7B C8B 176.8(12) . . . . ?
C4B C12B C7B C6B -3.6(19) . . . . ?
C19A C18A C42A C46A 178.2(11) . . . . ?
C19A C18A C42A C16A 1.0(17) . . . . ?
C19A C14A C15A C16A -0.8(17) . . . . ?
C12B C4B C5B N4B 3.6(19) . . . . ?
C12B C4B C3B C2B 167.4(10) . . . . ?
C12B C11B C10B C9B 1(2) . . . . ?
C12B C7B C8B C9B 3(2) . . . . ?
C12B C7B C6B O4B 177.8(15) . . . . ?
C12B C7B C6B N4B 0(2) . . . . ?
C1B C2B C3B C4B 69.1(11) . . . . ?
C3A C2A C1A O2A 49.5(13) . . . . ?
C3A C2A C1A O1A -129.5(9) . . . . ?
C3A C2A C13A C14A -173.4(9) . . . . ?
C3A C4A C5A N4A -177.5(12) . . . . ?
C12A C11A C10A C9A 2(2) . . . . ?
C12A C4A C5A N4A -1.5(19) . . . . ?
C12A C7A C6A O4A -179.5(17) . . . . ?
C12A C7A C6A N4A -7(2) . . . . ?
C18A C19A C14A C13A 178.3(10) . . . . ?
C18A C19A C14A C15A -0.6(16) . . . . ?
C18A C42A C46A F3A 169.0(15) . . . . ?
C18A C42A C46A F2A -62.8(17) . . . . ?
C18A C42A C46A F1A 48.6(16) . . . . ?
C18A C42A C16A C15A -2.3(18) . . . . ?
C27A C32A C31A C30A -2.6(19) . . . . ?
C11B C12B C7B C8B -5.4(19) . . . . ?
C11B C12B C7B C6B 174.2(13) . . . . ?
C11A C12A C4A C3A 1.2(18) . . . . ?
C11A C12A C4A C5A -174.9(12) . . . . ?
C11A C12A C7A C8A -2(2) . . . . ?
C11A C12A C7A C6A 179.3(14) . . . . ?
C11A C10A C9A C8A -1(2) . . . . ?
C1A C2A C3A C4A 69.7(12) . . . . ?
C1A C2A C13A C14A -56.8(11) . . . . ?
C4A C12A C11A C10A 177.5(12) . . . . ?
C4A C12A C7A C8A -179.6(13) . . . . ?
C4A C12A C7A C6A 1(2) . . . . ?
C4A C5A N4A C6A -5(2) . . . . ?
C2B N1B C21B C29B -170.7(10) . . . . ?
C2B N1B C21B C22B 10.7(18) . . . . ?
C2B C13B C14B C20B -79.2(13) . . . . ?
C2B C13B C14B C15B 103.0(11) . . . . ?
C7B C12B C11B C10B 3(2) . . . . ?
C7B C8B C9B C10B 1(2) . . . . ?
C32A N2A C33A O3A -7.8(18) . . . . ?
C32A N2A C33A C34A 174.6(10) . . . . ?
C32A C27A C20A N1A 3.6(18) . . . . ?
C32A C27A C20A C21A -174.7(11) . . . . ?
C32A C27A C28A C29A 3.8(19) . . . . ?
C21B N1B C2B C13B 77.2(13) . . . . ?
C21B N1B C2B C1B -166.5(10) . . . . ?
C21B N1B C2B C3B -47.0(14) . . . . ?
C21B C29B C30B C31B 179.4(14) . . . . ?
C21B C22B C23B C24B -179.9(10) . . . . ?
C14B C13B C2B N1B 55.5(12) . . . . ?
C14B C13B C2B C1B -61.5(11) . . . . ?
C14B C13B C2B C3B -175.8(9) . . . . ?
C14B C20B C19B C17B 4.9(17) . . . . ?
C42B C41B C46B C45B 1.7(19) . . . . ?
C42B C43B C44B C45B 8(2) . . . . ?
C20B C14B C15B C16B 2.3(16) . . . . ?
C13A C2A C3A C4A -175.7(10) . . . . ?
C13A C2A C1A O2A -66.9(12) . . . . ?
C13A C2A C1A O1A 114.1(9) . . . . ?
C13A C14A C15A C16A -179.8(10) . . . . ?
C40B N3B C36B C35B -82.9(11) . . . . ?
C40B N3B C36B C37B 158.6(9) . . . . ?
C40B N3B C39B C38B -170.9(9) . . . . ?
C40B C41B C46B C45B 179.2(11) . . . . ?
C26A C21A C20A N1A -90.5(15) . . . . ?
C26A C21A C20A C27A 87.8(14) . . . . ?
C26A C25A C24A C23A 6(2) . . . . ?
C14A C19A C18A C42A 0.6(16) . . . . ?
C14A C15A C16A C42A 2.2(19) . . . . ?
C44A C43A C41A C40A 2(3) . . . . ?
C36A C35A C34A N3A -4.5(11) . . . . ?
C36A C35A C34A C33A -123.0(10) . . . . ?
C39A C40A C41A C43A -3(3) . . . . ?
C35A C36A C37A N3A 41.1(11) . . . . ?
C35A C34A C33A N2A 103.1(12) . . . . ?
C35A C34A C33A O3A -74.7(13) . . . . ?
C37A N3A C34A C35A 30.0(9) . . . . ?
C37A N3A C34A C33A 151.2(9) . . . . ?
C37A N3A C38A C39A 60.1(12) . . . . ?
C37A C36A C35A C34A -22.4(12) . . . . ?
C22A C21A C20A N1A 96.8(16) . . . . ?
C22A C21A C20A C27A -84.9(16) . . . . ?
C22A C23A C24A C25A -5(2) . . . . ?
C34A N3A C37A C36A -44.5(9) . . . . ?
C34A N3A C38A C39A -59.6(12) . . . . ?
C36B N3B C40B C41B -58.1(13) . . . . ?
C36B N3B C39B C38B -43.0(10) . . . . ?
C36B C37B C38B C39B -16.9(12) . . . . ?
C34B N2B C35B O3B -7(2) . . . . ?
C34B N2B C35B C36B 177.9(10) . . . . ?
C34B C33B C32B C31B 3(3) . . . . ?
C34B C29B C30B C31B -8(2) . . . . ?
C5A N4A C6A O4A -178.3(16) . . . . ?
C5A N4A C6A C7A 8(2) . . . . ?
C16B C17B C19B C20B -5.3(18) . . . . ?
C16B C17B C18B F3B 56(2) . . . . ?
C16B C17B C18B F1B -154.8(15) . . . . ?
C16B C17B C18B F2B -60(3) . . . . ?
C5B C4B C12B C11B -175.7(12) . . . . ?
C5B C4B C12B C7B 1.9(17) . . . . ?
C5B C4B C3B C2B -7.6(17) . . . . ?
C5B N4B C6B O4B -172.2(15) . . . . ?
C5B N4B C6B C7B 6(2) . . . . ?
C45A C44A C43A C41A -1(3) . . . . ?
C45A C39A C38A N3A -90.9(13) . . . . ?
C45A C39A C40A C41A 2(2) . . . . ?
C15B C14B C20B C19B -3.4(16) . . . . ?
C15B C16B C17B C19B 5(2) . . . . ?
C15B C16B C17B C18B 180.0(13) . . . . ?
C33B C34B C29B C21B -178.9(12) . . . . ?
C33B C34B C29B C30B 9.3(18) . . . . ?
C41B C42B C43B C44B -3.9(19) . . . . ?
C41B C46B C45B C44B 2.0(19) . . . . ?
C8A C7A C6A O4A 1(3) . . . . ?
C8A C7A C6A N4A 174.1(14) . . . . ?
C30A C29A C28A C27A -8(2) . . . . ?
C21A C26A C25A C24A 0(2) . . . . ?
C21A C22A C23A C24A -3(2) . . . . ?
C33A N2A C32A C27A 162.3(10) . . . . ?
C33A N2A C32A C31A -23.1(17) . . . . ?
C43B C42B C41B C40B -178.2(11) . . . . ?
C43B C42B C41B C46B -0.6(18) . . . . ?
C43B C44B C45B C46B -7(2) . . . . ?
C7A C12A C11A C10A -0.5(19) . . . . ?
C7A C12A C4A C3A 179.2(11) . . . . ?
C7A C12A C4A C5A 3.1(17) . . . . ?
C7A C8A C9A C10A -1(3) . . . . ?
C46A C42A C16A C15A -179.5(12) . . . . ?
C35B N2B C34B C33B -16.5(19) . . . . ?
C35B N2B C34B C29B 170.7(11) . . . . ?
C35B C36B C37B C38B -128.1(10) . . . . ?
C20A N1A C2A C3A -49.2(14) . . . . ?
C20A N1A C2A C1A -171.4(10) . . . . ?
C20A N1A C2A C13A 74.0(13) . . . . ?
C20A C27A C32A N2A -0.2(18) . . . . ?
C20A C27A C32A C31A -175.1(11) . . . . ?
C20A C27A C28A C29A -179.5(12) . . . . ?
C29A C30A C31A C32A -1(2) . . . . ?
C29B C21B C22B C27B 93.9(10) . . . . ?
C29B C21B C22B C23B -86.2(10) . . . . ?
C29B C34B C33B C32B -7(2) . . . . ?
C29B C30B C31B C32B 4(3) . . . . ?
C37B C36B C35B O3B -77.9(14) . . . . ?
C37B C36B C35B N2B 98.2(12) . . . . ?
C37B C38B C39B N3B 36.2(11) . . . . ?
C38A N3A C37A C36A -170.4(8) . . . . ?
C38A N3A C34A C35A 154.2(9) . . . . ?
C38A N3A C34A C33A -84.6(11) . . . . ?
C38A C39A C45A C44A -179.2(12) . . . . ?
C38A C39A C40A C41A -179.6(13) . . . . ?
C8B C7B C6B O4B -3(2) . . . . ?
C8B C7B C6B N4B 179.6(14) . . . . ?
C8B C9B C10B C11B -3(2) . . . . ?
C3B C4B C12B C11B 9.0(18) . . . . ?
C3B C4B C12B C7B -173.4(11) . . . . ?
C3B C4B C5B N4B 178.6(12) . . . . ?
C16A C42A C46A F3A -14(2) . . . . ?
C16A C42A C46A F2A 114.5(15) . . . . ?
C16A C42A C46A F1A -134.2(13) . . . . ?
C6B N4B C5B C4B -8(2) . . . . ?
C6B C7B C8B C9B -176.1(15) . . . . ?
C17B C16B C15B C14B -3(2) . . . . ?
C19B C17B C18B F3B -128.3(19) . . . . ?
C19B C17B C18B F1B 21(2) . . . . ?
C19B C17B C18B F2B 115(2) . . . . ?
C9A C8A C7A C12A 3(2) . . . . ?
C9A C8A C7A C6A -178.2(16) . . . . ?
C28A C27A C32A N2A 176.2(11) . . . . ?
C28A C27A C32A C31A 1.3(17) . . . . ?
C28A C27A C20A N1A -172.9(11) . . . . ?
C28A C27A C20A C21A 8.8(15) . . . . ?
C25A C26A C21A C22A -7.3(19) . . . . ?
C25A C26A C21A C20A 179.9(11) . . . . ?
C30B C31B C32B C33B -1(3) . . . . ?
C31A C30A C29A C28A 6(2) . . . . ?
C39B N3B C40B C41B 64.4(12) . . . . ?
C39B N3B C36B C35B 149.9(9) . . . . ?
C39B N3B C36B C37B 31.4(10) . . . . ?
C23A C22A C21A C26A 9(2) . . . . ?
C23A C22A C21A C20A -178.5(14) . . . . ?
C43A C44A C45A C39A 0(2) . . . . ?
C18B C17B C19B C20B 179.2(12) . . . . ?
C26B C27B C22B C21B 179.9(10) . . . . ?
C26B C27B C22B C23B 0.0 . . . . ?
C27B C26B C25B C24B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C22B C21B C29B C34B -178.6(11) . . . . ?
C22B C21B C29B C30B -6.9(15) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C25B C26B C27B C22B 0.0 . . . . ?
C40A C39A C45A C44A -0.7(19) . . . . ?
C40A C39A C38A N3A 90.5(13) . . . . ?
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 -0.229 -0.250 0.000 786.8 191.7 ?
2 0.080 0.176 0.870 275.9 67.9 ?
3 0.592 0.250 0.500 786.8 190.3 ?
4 -0.080 0.676 0.630 275.9 68.6 ?
5 0.420 0.824 0.370 275.9 68.0 ?
6 0.580 0.324 0.130 275.9 66.9 ?
