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#$Date: 2022-03-11 02:11:05 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709734.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_7709734
loop_
_publ_author_name
'Dobrov, Anatolie'
'Darvasiová, Denisa'
'Zalibera, Michal'
'Bučinský, Lukáš'
'Jelemenská, Ingrid'
'Rapta, Peter'
'Shova, Sergiu'
'Dumitrescu, Dan G.'
'Andrade, Marta A.'
'Martins, Luísa M. D. R. S.'
'Pombeiro, Armando J. L.'
'Arion, Vladimir B.'
_publ_section_title
;
 Diastereomeric dinickel(ii) complexes with non-innocent
 bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry,
 DFT calculations and use in catalytic oxidation of cyclohexane
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00154C
_journal_year                    2022
_chemical_formula_moiety         'C54 H48 N18 Ni2 S4, 2[CH4O], 2[H2O]'
_chemical_formula_sum            'C54 H48 N18 Ni2 S4'
_chemical_formula_weight         1194.76
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-09 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   34.235(5)
_cell_length_b                   34.235(5)
_cell_length_c                   20.889(4)
_cell_measurement_reflns_used    46038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.285
_cell_measurement_theta_min      1.125
_cell_volume                     24483(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            131080
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.285
_diffrn_reflns_theta_max         24.285
_diffrn_reflns_theta_min         1.125
_exptl_absorpt_coefficient_mu    0.771
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             9888
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.000074(19)
_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   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     764
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0543
_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)+(0.1044P)²+20.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8320
_reflns_number_total             10311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00154c2.cif
_cod_data_source_block           ad_148mic_5_c5
_cod_original_cell_volume        24483(9)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7709734
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33D) \\sim Ueq, Uanis(C32D) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.05
Uanis(C36C) \\sim Ueq, Uanis(C35D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C23C)=Sof(H23C)=Sof(C22C)=Sof(H22C)=Sof(C21C)=Sof(H21C)=Sof(C20C)=
 Sof(H20C)=Sof(C19C)=Sof(H19C)=Sof(C18C)=1-FVAR(1)
 Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=
 Sof(H20B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=FVAR(1)
 Sof(C36C)=Sof(H36C)=Sof(C35D)=Sof(H35D)=Sof(H34B)=Sof(C33D)=Sof(H33D)=
 Sof(C32D)=Sof(H32D)=1-FVAR(2)
 Sof(C36B)=Sof(H36B)=Sof(C33C)=Sof(H33C)=Sof(C32C)=Sof(H32C)=Sof(H34C)=
 Sof(C35C)=Sof(H35C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C8A(H8A), C8B(H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C26A(H26A),
 C27A(H27A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C23B(H23B), C22B(H22B), C21B(H21B), C20B(H20B),
 C19B(H19B), C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C36B(H36B),
 C23C(H23C), C22C(H22C), C21C(H21C), C20C(H20C), C19C(H19C), C33C(H33C),
 C32C(H32C), C36C(H36C), C35D(H35D), C34C(H34C), C34C(H34B), C33D(H33D),
 C32D(H32D), C35C(H35C)
5.c Fitted hexagon refined as free rotating group:
 C23B(C22B,C21B,C20B,C19B,C18B), C23C(C22C,C21C,C20C,C19C,C18C), C31C(C36C,
 C35D,C34C,C33D,C32D)
5.d Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C24A(H24A,H24B,H24C), C16B(H16D,
 H16E,H16F), C17B(H17D,H17E,H17F), C24B(H24D,H24E,H24F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 888 electrons were 
found in a volume of 4428Å³ in 2 voids per unit cell. 
This is consistent with the presence of 2[CH4O], 2[H2O] per Formula Unit 
which account for 896 electrons per unit cell.
;
_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'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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
C1A C 0.44951(10) 0.40514(10) -0.00168(16) 0.0758(7) Uani 1 1 d . . . . .
C4A C 0.52790(12) 0.38297(12) 0.09226(18) 0.0882(9) Uani 1 1 d . . . . .
C7A C 0.56720(12) 0.44898(13) 0.1994(2) 0.0915(9) Uani 1 1 d . . . . .
C8A C 0.53326(11) 0.47051(11) 0.22934(18) 0.0848(8) Uani 1 1 d . . . . .
H8A H 0.543773 0.482421 0.268365 0.102 Uiso 1 1 calc R U . . .
C9A C 0.51681(11) 0.50429(11) 0.19030(17) 0.0794(7) Uani 1 1 d . . . . .
C12A C 0.45983(11) 0.52108(10) 0.06221(17) 0.0759(7) Uani 1 1 d . . . . .
C15A C 0.42453(10) 0.43807(10) -0.01674(17) 0.0752(7) Uani 1 1 d . . . . .
C16A C 0.54280(15) 0.30702(13) 0.0651(2) 0.1089(14) Uani 1 1 d . . . . .
H16A H 0.519256 0.298444 0.085692 0.163 Uiso 1 1 calc R U . . .
H16B H 0.561283 0.285935 0.064065 0.163 Uiso 1 1 calc R U . . .
H16C H 0.536976 0.315098 0.022102 0.163 Uiso 1 1 calc R U . . .
C17A C 0.44015(13) 0.59813(11) 0.0659(2) 0.0886(10) Uani 1 1 d . . . . .
H17A H 0.433572 0.595435 0.110406 0.133 Uiso 1 1 calc R U . . .
H17B H 0.425522 0.619328 0.047758 0.133 Uiso 1 1 calc R U . . .
H17C H 0.467577 0.603384 0.061862 0.133 Uiso 1 1 calc R U . . .
C18A C 0.44640(10) 0.36887(10) -0.04019(17) 0.0759(7) Uani 1 1 d . . . . .
C19A C 0.43958(11) 0.33205(11) -0.0126(2) 0.0849(9) Uani 1 1 d . . . . .
H19A H 0.436711 0.329730 0.031463 0.102 Uiso 1 1 calc R U . . .
C20A C 0.43713(11) 0.29926(11) -0.0511(2) 0.0864(9) Uani 1 1 d . . . . .
H20A H 0.432403 0.275009 -0.032578 0.104 Uiso 1 1 calc R U . . .
C21A C 0.44160(10) 0.30207(11) -0.1162(2) 0.0819(8) Uani 1 1 d . . . . .
H21A H 0.439782 0.279862 -0.141715 0.098 Uiso 1 1 calc R U . . .
C22A C 0.44878(10) 0.33794(10) -0.14368(19) 0.0766(7) Uani 1 1 d . . . . .
H22A H 0.452034 0.339897 -0.187759 0.092 Uiso 1 1 calc R U . . .
C23A C 0.45118(10) 0.37100(10) -0.10604(17) 0.0750(7) Uani 1 1 d . . . . .
H23A H 0.456058 0.395058 -0.125119 0.090 Uiso 1 1 calc R U . . .
C24A C 0.60612(13) 0.45466(17) 0.2309(2) 0.1128(14) Uani 1 1 d . . . . .
H24A H 0.625723 0.440532 0.207566 0.169 Uiso 1 1 calc R U . . .
H24B H 0.604999 0.445136 0.274061 0.169 Uiso 1 1 calc R U . . .
H24C H 0.612553 0.481952 0.231188 0.169 Uiso 1 1 calc R U . . .
C25A C 0.51735(12) 0.54309(11) 0.22243(17) 0.0817(7) Uani 1 1 d . . . . .
C26A C 0.48358(13) 0.56496(11) 0.23243(19) 0.0876(8) Uani 1 1 d . . . . .
H26A H 0.459747 0.556365 0.216366 0.105 Uiso 1 1 calc R U . . .
C27A C 0.48576(15) 0.59933(12) 0.2662(2) 0.0968(10) Uani 1 1 d . . . . .
H27A H 0.462773 0.613318 0.272344 0.116 Uiso 1 1 calc R U . . .
C29A C 0.55069(15) 0.59288(14) 0.2817(2) 0.1030(10) Uani 1 1 d . . . . .
H29A H 0.574010 0.602416 0.298327 0.124 Uiso 1 1 calc R U . . .
C30A C 0.55179(13) 0.55731(13) 0.24869(18) 0.0933(9) Uani 1 1 d . . . . .
H30A H 0.575046 0.543516 0.244457 0.112 Uiso 1 1 calc R U . . .
C31A C 0.38988(11) 0.43259(10) -0.05911(17) 0.0778(7) Uani 1 1 d . . . . .
C32A C 0.36465(11) 0.40189(11) -0.0504(2) 0.0861(9) Uani 1 1 d . . . . .
H32A H 0.369344 0.383789 -0.018129 0.103 Uiso 1 1 calc R U . . .
C33A C 0.33197(12) 0.39767(14) -0.0898(2) 0.0970(10) Uani 1 1 d . . . . .
H33A H 0.315099 0.376700 -0.083764 0.116 Uiso 1 1 calc R U . . .
C34A C 0.32470(13) 0.42398(16) -0.1368(2) 0.1074(12) Uani 1 1 d . . . . .
H34A H 0.303344 0.420631 -0.163775 0.129 Uiso 1 1 calc R U . . .
C35A C 0.34872(14) 0.45530(17) -0.1445(2) 0.1169(15) Uani 1 1 d . . . . .
H35A H 0.343100 0.473872 -0.175605 0.140 Uiso 1 1 calc R U . . .
C36A C 0.38129(13) 0.45971(14) -0.1064(2) 0.0977(11) Uani 1 1 d . . . . .
H36A H 0.397670 0.481056 -0.112496 0.117 Uiso 1 1 calc R U . . .
N2A N 0.47700(9) 0.40805(8) 0.04324(14) 0.0782(7) Uani 1 1 d . . . . .
N3A N 0.49975(9) 0.37479(9) 0.05228(15) 0.0860(8) Uani 1 1 d . . . . .
N5A N 0.53030(10) 0.41821(10) 0.12150(15) 0.0866(7) Uani 1 1 d . . . . .
N6A N 0.56549(10) 0.42372(11) 0.15343(16) 0.0938(8) Uani 1 1 d . . . . .
N10A N 0.50122(9) 0.49855(9) 0.13468(14) 0.0778(7) Uani 1 1 d . . . . .
N11A N 0.48393(9) 0.53234(8) 0.10739(14) 0.0790(7) Uani 1 1 d . . . . .
N13A N 0.45844(9) 0.48246(8) 0.04458(14) 0.0779(7) Uani 1 1 d . . . . .
N14A N 0.42941(9) 0.47408(8) 0.00304(14) 0.0772(7) Uani 1 1 d . . . . .
N28A N 0.51851(13) 0.61397(11) 0.29082(18) 0.1057(9) Uani 1 1 d . . . . .
Ni1A Ni 0.49207(2) 0.45181(2) 0.08838(2) 0.07749(17) Uani 1 1 d . . . . .
S1A S 0.56303(4) 0.34709(4) 0.10839(6) 0.1079(4) Uani 1 1 d . . . . .
S2A S 0.42848(3) 0.55368(3) 0.02444(5) 0.0823(3) Uani 1 1 d . . . . .
C1B C 0.51916(12) 0.56755(12) 0.45146(19) 0.0881(8) Uani 1 1 d . . . . .
C4B C 0.55978(13) 0.47862(13) 0.4147(2) 0.0922(9) Uani 1 1 d . . . . .
C7B C 0.51855(13) 0.41584(12) 0.30718(19) 0.0918(9) Uani 1 1 d . . . . .
C8B C 0.50161(12) 0.44057(11) 0.25281(18) 0.0847(8) Uani 1 1 d . . . . .
H8B H 0.497582 0.422510 0.217014 0.102 Uiso 1 1 calc R U . . .
C9B C 0.46225(12) 0.45839(11) 0.26611(19) 0.0838(7) Uani 1 1 d . . . . .
C12B C 0.42036(12) 0.53137(12) 0.3483(2) 0.0889(9) Uani 1 1 d . . . . .
C15B C 0.48339(13) 0.58889(12) 0.4393(2) 0.0912(8) Uani 1 1 d . . . . .
C16B C 0.62797(19) 0.4774(2) 0.4831(3) 0.146(2) Uani 1 1 d . . . . .
H16D H 0.612454 0.487572 0.517494 0.219 Uiso 1 1 calc R U . . .
H16E H 0.638243 0.498597 0.458170 0.219 Uiso 1 1 calc R U . . .
H16F H 0.649142 0.462275 0.500234 0.219 Uiso 1 1 calc R U . . .
C17B C 0.34386(14) 0.53359(16) 0.3147(3) 0.1194(15) Uani 1 1 d . . . . .
H17D H 0.338455 0.510525 0.339236 0.179 Uiso 1 1 calc R U . . .
H17E H 0.353111 0.526252 0.272973 0.179 Uiso 1 1 calc R U . . .
H17F H 0.320426 0.548766 0.310405 0.179 Uiso 1 1 calc R U . . .
C23B C 0.5892(6) 0.5950(8) 0.4706(7) 0.139(10) Uani 0.282(14) 1 d G . P A 1
H23B H 0.593792 0.591989 0.426963 0.167 Uiso 0.282(14) 1 calc R U P A 1
C22B C 0.6175(5) 0.6120(9) 0.5093(9) 0.153(10) Uani 0.282(14) 1 d G . P A 1
H22B H 0.640932 0.620508 0.491628 0.184 Uiso 0.282(14) 1 calc R U P A 1
C21B C 0.6107(4) 0.6165(6) 0.5745(8) 0.180(17) Uani 0.282(14) 1 d G . P A 1
H21B H 0.629591 0.627902 0.600452 0.216 Uiso 0.282(14) 1 calc R U P A 1
C20B C 0.5757(5) 0.6038(6) 0.6010(6) 0.117(6) Uani 0.282(14) 1 d G . P A 1
H20B H 0.571110 0.606777 0.644611 0.141 Uiso 0.282(14) 1 calc R U P A 1
C19B C 0.5474(4) 0.5867(6) 0.5622(7) 0.108(6) Uani 0.282(14) 1 d G . P A 1
H19B H 0.523969 0.578258 0.579948 0.130 Uiso 0.282(14) 1 calc R U P A 1
C18B C 0.5542(4) 0.5823(5) 0.4970(7) 0.110(5) Uani 0.282(14) 1 d G . P A 1
C24B C 0.51709(18) 0.37208(13) 0.2962(2) 0.1197(16) Uani 1 1 d . . . . .
H24D H 0.535772 0.359452 0.323558 0.180 Uiso 1 1 calc R U . . .
H24E H 0.523186 0.366499 0.252331 0.180 Uiso 1 1 calc R U . . .
H24F H 0.491372 0.362579 0.305924 0.180 Uiso 1 1 calc R U . . .
C25B C 0.43058(12) 0.44744(11) 0.2203(2) 0.0895(9) Uani 1 1 d . . . . .
C26B C 0.41039(12) 0.47502(12) 0.1845(2) 0.0916(10) Uani 1 1 d . . . . .
H26B H 0.414700 0.501541 0.191013 0.110 Uiso 1 1 calc R U . . .
C27B C 0.38384(14) 0.46256(13) 0.1392(2) 0.1021(12) Uani 1 1 d . . . . .
H27B H 0.370792 0.481395 0.115263 0.123 Uiso 1 1 calc R U . . .
C29B C 0.39569(17) 0.39897(15) 0.1620(3) 0.1248(17) Uani 1 1 d . . . . .
H29B H 0.390601 0.372680 0.154485 0.150 Uiso 1 1 calc R U . . .
C30B C 0.42331(15) 0.40873(13) 0.2081(3) 0.1103(14) Uani 1 1 d . . . . .
H30B H 0.436656 0.389333 0.230261 0.132 Uiso 1 1 calc R U . . .
C36B C 0.4653(2) 0.65856(18) 0.4175(3) 0.1152(17) Uani 0.818(5) 1 d . . P B 1
H36B H 0.461653 0.651515 0.374956 0.138 Uiso 0.818(5) 1 calc R U P B 1
N2B N 0.52467(10) 0.53235(10) 0.42610(15) 0.0863(7) Uani 1 1 d . . . . .
N3B N 0.55964(11) 0.51398(11) 0.44209(16) 0.0941(8) Uani 1 1 d . . . . .
N5B N 0.53296(11) 0.46780(10) 0.37539(14) 0.0895(8) Uani 1 1 d . . . . .
N6B N 0.53400(12) 0.42831(10) 0.35879(16) 0.0978(9) Uani 1 1 d . . . . .
N10B N 0.45738(9) 0.48309(9) 0.31159(15) 0.0834(7) Uani 1 1 d . . . . .
N11B N 0.41914(10) 0.49930(9) 0.31402(16) 0.0883(7) Uani 1 1 d . . . . .
N13B N 0.45498(10) 0.54114(10) 0.37908(16) 0.0887(7) Uani 1 1 d . . . . .
N14B N 0.45372(10) 0.57587(10) 0.40777(16) 0.0927(8) Uani 1 1 d . . . . .
N28B N 0.37595(14) 0.42584(12) 0.1278(2) 0.1161(12) Uani 1 1 d . . . . .
Ni1B Ni 0.49280(2) 0.50525(2) 0.37090(2) 0.08326(18) Uani 1 1 d . . . . .
S1B S 0.59811(5) 0.44680(5) 0.43292(6) 0.1219(4) Uani 1 1 d . . . . .
S2B S 0.38039(4) 0.56198(4) 0.35446(6) 0.1018(3) Uani 1 1 d . . . . .
C23C C 0.5684(2) 0.61883(18) 0.4688(2) 0.101(2) Uani 0.718(14) 1 d G . P A 2
H23C H 0.562159 0.629420 0.429127 0.121 Uiso 0.718(14) 1 calc R U P A 2
C22C C 0.5969(2) 0.63620(17) 0.5066(2) 0.112(3) Uani 0.718(14) 1 d G . P A 2
H22C H 0.609815 0.658418 0.492184 0.134 Uiso 0.718(14) 1 calc R U P A 2
C21C C 0.60616(14) 0.62037(15) 0.5660(2) 0.109(3) Uani 0.718(14) 1 d G . P A 2
H21C H 0.625264 0.631992 0.591271 0.131 Uiso 0.718(14) 1 calc R U P A 2
C20C C 0.58686(18) 0.58716(18) 0.5876(3) 0.104(3) Uani 0.718(14) 1 d G . P A 2
H20C H 0.593058 0.576568 0.627301 0.125 Uiso 0.718(14) 1 calc R U P A 2
C19C C 0.55831(18) 0.56979(16) 0.5498(3) 0.103(3) Uani 0.718(14) 1 d G . P A 2
H19C H 0.545402 0.547570 0.564244 0.124 Uiso 0.718(14) 1 calc R U P A 2
C18C C 0.54906(13) 0.58562(13) 0.4904(2) 0.0892(16) Uani 0.718(14) 1 d G . P A 2
C33C C 0.4736(3) 0.6797(2) 0.5421(4) 0.155(3) Uani 0.818(5) 1 d . . P B 1
H33C H 0.476286 0.686063 0.585205 0.186 Uiso 0.818(5) 1 calc R U P B 1
C32C C 0.4787(3) 0.64085(19) 0.5235(3) 0.149(3) Uani 0.818(5) 1 d . . P B 1
H32C H 0.482774 0.622064 0.554969 0.179 Uiso 0.818(5) 1 calc R U P B 1
C31C C 0.47802(13) 0.62987(10) 0.4636(2) 0.0991(10) Uani 1 1 d G . . . .
C36C C 0.5071(2) 0.65775(18) 0.4555(9) 0.104(4) Uani 0.182(5) 1 d G U P B 2
H36C H 0.530765 0.650842 0.436734 0.125 Uiso 0.182(5) 1 calc R U P B 2
C35D C 0.5009(3) 0.69597(17) 0.4755(9) 0.125(5) Uani 0.182(5) 1 d G U P B 2
H35D H 0.520355 0.714628 0.470133 0.150 Uiso 0.182(5) 1 calc R U P B 2
C34C C 0.46555(18) 0.70630(11) 0.5036(3) 0.1299(16) Uani 1 1 d G . . B .
H34C H 0.464104 0.732048 0.517577 0.156 Uiso 0.818(5) 1 calc R U P B 1
H34B H 0.461377 0.731871 0.516967 0.156 Uiso 0.182(5) 1 calc R U P B 2
C33D C 0.4365(3) 0.6784(2) 0.5116(9) 0.209(18) Uani 0.182(5) 1 d G U P B 2
H33D H 0.412809 0.685327 0.530403 0.251 Uiso 0.182(5) 1 calc R U P B 2
C32D C 0.4427(2) 0.64020(19) 0.4916(9) 0.178(15) Uani 0.182(5) 1 d G U P B 2
H32D H 0.423219 0.621541 0.497005 0.214 Uiso 0.182(5) 1 calc R U P B 2
C35C C 0.4585(2) 0.6971(2) 0.4372(4) 0.128(2) Uani 0.818(5) 1 d . . P B 1
H35C H 0.449757 0.715987 0.408565 0.154 Uiso 0.818(5) 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3576 1.0944 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 '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
C15A C1A C18A 119.4(3) . . ?
N2A C1A C15A 120.8(3) . . ?
N2A C1A C18A 119.7(3) . . ?
N3A C4A N5A 121.6(3) . . ?
N3A C4A S1A 118.6(3) . . ?
N5A C4A S1A 119.7(3) . . ?
C24A C7A C8A 116.0(4) . . ?
N6A C7A C8A 126.8(4) . . ?
N6A C7A C24A 116.9(4) . . ?
C7A C8A H8A 105.4 . . ?
C7A C8A C9A 115.6(3) . . ?
C7A C8A C8B 110.0(3) . . ?
C9A C8A H8A 105.4 . . ?
C9A C8A C8B 114.1(3) . . ?
C8B C8A H8A 105.4 . . ?
C25A C9A C8A 115.6(3) . . ?
N10A C9A C8A 121.2(3) . . ?
N10A C9A C25A 123.1(3) . . ?
N11A C12A N13A 119.9(3) . . ?
N11A C12A S2A 121.8(3) . . ?
N13A C12A S2A 118.4(3) . . ?
C1A C15A C31A 120.0(3) . . ?
N14A C15A C1A 126.0(3) . . ?
N14A C15A C31A 114.0(3) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
S1A C16A H16A 109.5 . . ?
S1A C16A H16B 109.5 . . ?
S1A C16A H16C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
S2A C17A H17A 109.5 . . ?
S2A C17A H17B 109.5 . . ?
S2A C17A H17C 109.5 . . ?
C19A C18A C1A 122.7(3) . . ?
C23A C18A C1A 119.0(3) . . ?
C23A C18A C19A 118.2(3) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0(4) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A C19A 120.8(3) . . ?
C21A C20A H20A 119.6 . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.7(4) . . ?
C22A C21A H21A 120.2 . . ?
C21A C22A H22A 119.8 . . ?
C21A C22A C23A 120.3(4) . . ?
C23A C22A H22A 119.8 . . ?
C18A C23A H23A 119.5 . . ?
C22A C23A C18A 121.0(3) . . ?
C22A C23A H23A 119.5 . . ?
C7A C24A H24A 109.5 . . ?
C7A C24A H24B 109.5 . . ?
C7A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C9A 122.5(4) . . ?
C30A C25A C9A 120.1(4) . . ?
C30A C25A C26A 117.2(4) . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A C25A 119.5(4) . . ?
C27A C26A H26A 120.3 . . ?
C26A C27A H27A 117.8 . . ?
N28A C27A C26A 124.5(5) . . ?
N28A C27A H27A 117.8 . . ?
C30A C29A H29A 117.8 . . ?
N28A C29A H29A 117.8 . . ?
N28A C29A C30A 124.4(4) . . ?
C25A C30A C29A 118.5(5) . . ?
C25A C30A H30A 120.8 . . ?
C29A C30A H30A 120.8 . . ?
C32A C31A C15A 121.2(3) . . ?
C32A C31A C36A 118.2(4) . . ?
C36A C31A C15A 120.5(3) . . ?
C31A C32A H32A 119.8 . . ?
C31A C32A C33A 120.4(4) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A C32A 120.3(4) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A H34A 120.1 . . ?
C33A C34A C35A 119.8(4) . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A H35A 119.7 . . ?
C34A C35A C36A 120.5(5) . . ?
C36A C35A H35A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A C31A 120.6(4) . . ?
C35A C36A H36A 119.7 . . ?
C1A N2A N3A 115.4(3) . . ?
C1A N2A Ni1A 128.2(2) . . ?
N3A N2A Ni1A 116.0(2) . . ?
C4A N3A N2A 108.9(3) . . ?
C4A N5A N6A 113.0(3) . . ?
C4A N5A Ni1A 109.7(2) . . ?
N6A N5A Ni1A 134.3(3) . . ?
C7A N6A N5A 119.1(3) . . ?
C9A N10A N11A 114.1(3) . . ?
C9A N10A Ni1A 130.9(3) . . ?
N11A N10A Ni1A 114.5(2) . . ?
C12A N11A N10A 108.2(3) . . ?
C12A N13A Ni1A 113.6(2) . . ?
N14A N13A C12A 113.7(3) . . ?
N14A N13A Ni1A 132.2(2) . . ?
C15A N14A N13A 119.8(3) . . ?
C29A N28A C27A 115.9(4) . . ?
N2A Ni1A N5A 83.42(14) . . y
N2A Ni1A N10A 173.19(13) . . y
N5A Ni1A N10A 102.37(14) . . y
N13A Ni1A N2A 91.98(13) . . y
N13A Ni1A N5A 171.17(14) . . y
N13A Ni1A N10A 82.74(13) . . y
C4A S1A C16A 100.1(2) . . ?
C12A S2A C17A 100.82(18) . . ?
C15B C1B C18B 125.1(7) . . ?
N2B C1B C15B 120.5(4) . . ?
N2B C1B C18B 114.4(7) . . ?
N2B C1B C18C 120.7(4) . . ?
C18C C1B C15B 118.8(4) . . ?
N3B C4B S1B 118.2(3) . . ?
N5B C4B N3B 122.0(4) . . ?
N5B C4B S1B 119.7(4) . . ?
C24B C7B C8B 115.0(4) . . ?
N6B C7B C8B 126.9(4) . . ?
N6B C7B C24B 118.2(4) . . ?
C8A C8B H8B 105.7 . . ?
C7B C8B C8A 109.3(3) . . ?
C7B C8B H8B 105.7 . . ?
C9B C8B C8A 114.3(3) . . ?
C9B C8B C7B 115.2(3) . . ?
C9B C8B H8B 105.7 . . ?
C25B C9B C8B 115.4(4) . . ?
N10B C9B C8B 121.4(4) . . ?
N10B C9B C25B 123.1(4) . . ?
N11B C12B N13B 118.8(4) . . ?
N11B C12B S2B 121.5(3) . . ?
N13B C12B S2B 119.7(3) . . ?
C1B C15B C31C 121.0(4) . . ?
N14B C15B C1B 125.5(4) . . ?
N14B C15B C31C 113.5(4) . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
S1B C16B H16D 109.5 . . ?
S1B C16B H16E 109.5 . . ?
S1B C16B H16F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
S2B C17B H17D 109.5 . . ?
S2B C17B H17E 109.5 . . ?
S2B C17B H17F 109.5 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C23B C18B C1B 120.3(8) . . ?
C19B C18B C1B 119.2(9) . . ?
C19B C18B C23B 120.0 . . ?
C7B C24B H24D 109.5 . . ?
C7B C24B H24E 109.5 . . ?
C7B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C9B 122.4(3) . . ?
C30B C25B C9B 119.5(4) . . ?
C30B C25B C26B 117.8(4) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B C25B 119.1(4) . . ?
C27B C26B H26B 120.4 . . ?
C26B C27B H27B 118.1 . . ?
N28B C27B C26B 123.9(4) . . ?
N28B C27B H27B 118.1 . . ?
C30B C29B H29B 118.5 . . ?
N28B C29B H29B 118.5 . . ?
N28B C29B C30B 123.0(4) . . ?
C25B C30B C29B 119.0(4) . . ?
C25B C30B H30B 120.5 . . ?
C29B C30B H30B 120.5 . . ?
C31C C36B H36B 120.1 . . ?
C35C C36B H36B 120.1 . . ?
C35C C36B C31C 119.8(6) . . ?
C1B N2B N3B 115.8(3) . . ?
C1B N2B Ni1B 128.5(3) . . ?
N3B N2B Ni1B 115.6(3) . . ?
C4B N3B N2B 108.0(3) . . ?
C4B N5B N6B 114.8(4) . . ?
C4B N5B Ni1B 110.9(3) . . ?
N6B N5B Ni1B 131.8(3) . . ?
C7B N6B N5B 121.6(3) . . ?
C9B N10B N11B 113.8(3) . . ?
C9B N10B Ni1B 131.7(3) . . ?
N11B N10B Ni1B 114.2(2) . . ?
C12B N11B N10B 108.5(3) . . ?
C12B N13B Ni1B 114.0(3) . . ?
N14B N13B C12B 113.3(4) . . ?
N14B N13B Ni1B 132.7(3) . . ?
C15B N14B N13B 120.8(4) . . ?
C27B N28B C29B 117.2(4) . . ?
N2B Ni1B N5B 83.05(16) . . y
N2B Ni1B N10B 173.28(14) . . y
N5B Ni1B N10B 103.16(15) . . y
N13B Ni1B N2B 91.32(16) . . y
N13B Ni1B N5B 171.65(14) . . y
N13B Ni1B N10B 82.78(15) . . y
C4B S1B C16B 101.0(3) . . ?
C12B S2B C17B 100.9(2) . . ?
C22C C23C H23C 120.0 . . ?
C22C C23C C18C 120.0 . . ?
C18C C23C H23C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C23C C22C C21C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C22C C21C C20C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C23C C18C C1B 120.2(3) . . ?
C19C C18C C1B 119.8(3) . . ?
C19C C18C C23C 120.0 . . ?
C32C C33C H33C 118.6 . . ?
C34C C33C H33C 118.6 . . ?
C34C C33C C32C 122.9(7) . . ?
C33C C32C H32C 118.7 . . ?
C31C C32C C33C 122.5(6) . . ?
C31C C32C H32C 118.7 . . ?
C36B C31C C15B 116.6(4) . . ?
C32C C31C C15B 126.1(5) . . ?
C32C C31C C36B 116.6(5) . . ?
C36C C31C C15B 120.9(3) . . ?
C36C C31C C32D 120.0 . . ?
C32D C31C C15B 119.1(3) . . ?
C31C C36C H36C 120.0 . . ?
C31C C36C C35D 120.0 . . ?
C35D C36C H36C 120.0 . . ?
C36C C35D H35D 120.0 . . ?
C34C C35D C36C 120.0 . . ?
C34C C35D H35D 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C33C C34C C35C 120.0(5) . . ?
C35D C34C H34B 120.0 . . ?
C35D C34C C33D 120.0 . . ?
C33D C34C H34B 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C34C C33D H33D 120.0 . . ?
C32D C33D C34C 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C31C C32D H32D 120.0 . . ?
C33D C32D C31C 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C36B C35C C34C 117.3(6) . . ?
C36B C35C H35C 121.3 . . ?
C34C C35C H35C 121.3 . . ?
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
C1A C15A 1.449(5) . ?
C1A C18A 1.484(5) . ?
C1A N2A 1.333(5) . ?
C4A N3A 1.305(5) . ?
C4A N5A 1.355(5) . ?
C4A S1A 1.752(4) . ?
C7A C8A 1.512(6) . ?
C7A C24A 1.499(6) . ?
C7A N6A 1.293(6) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.523(5) . ?
C8A C8B 1.570(5) . ?
C9A C25A 1.488(5) . ?
C9A N10A 1.293(5) . ?
C12A N11A 1.311(5) . ?
C12A N13A 1.373(4) . ?
C12A S2A 1.738(3) . ?
C15A C31A 1.492(5) . ?
C15A N14A 1.311(4) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16A S1A 1.784(5) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17A S2A 1.796(4) . ?
C18A C19A 1.405(5) . ?
C18A C23A 1.387(5) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.383(6) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.373(6) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.377(5) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.381(5) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.393(6) . ?
C25A C30A 1.388(6) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.374(6) . ?
C27A H27A 0.9300 . ?
C27A N28A 1.331(6) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.400(6) . ?
C29A N28A 1.331(6) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.373(5) . ?
C31A C36A 1.387(5) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.396(6) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.355(7) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.360(7) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.378(6) . ?
C36A H36A 0.9300 . ?
N2A N3A 1.392(4) . ?
N2A Ni1A 1.844(3) . y
N5A N6A 1.390(5) . ?
N5A Ni1A 1.875(3) . y
N10A N11A 1.419(4) . ?
N10A Ni1A 1.896(3) . y
N13A N14A 1.350(4) . ?
N13A Ni1A 1.807(3) . y
C1B C15B 1.448(6) . ?
C1B C18B 1.613(13) . ?
C1B N2B 1.330(5) . ?
C1B C18C 1.447(5) . ?
C4B N3B 1.339(6) . ?
C4B N5B 1.286(5) . ?
C4B S1B 1.747(5) . ?
C7B C8B 1.531(5) . ?
C7B C24B 1.516(6) . ?
C7B N6B 1.274(5) . ?
C8B H8B 0.9800 . ?
C8B C9B 1.505(6) . ?
C9B C25B 1.495(6) . ?
C9B N10B 1.283(5) . ?
C12B N11B 1.312(5) . ?
C12B N13B 1.389(5) . ?
C12B S2B 1.728(4) . ?
C15B N14B 1.290(5) . ?
C15B C31C 1.503(5) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C16B S1B 1.799(6) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C17B S2B 1.789(5) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.3900 . ?
C23B C18B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C18B 1.3900 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26B 1.388(6) . ?
C25B C30B 1.372(6) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.380(6) . ?
C27B H27B 0.9300 . ?
C27B N28B 1.307(6) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.389(7) . ?
C29B N28B 1.346(6) . ?
C30B H30B 0.9300 . ?
C36B H36B 0.9300 . ?
C36B C31C 1.442(8) . ?
C36B C35C 1.401(9) . ?
N2B N3B 1.393(5) . ?
N2B Ni1B 1.839(3) . y
N5B N6B 1.396(5) . ?
N5B Ni1B 1.882(4) . y
N10B N11B 1.423(4) . ?
N10B Ni1B 1.892(3) . y
N13B N14B 1.333(5) . ?
N13B Ni1B 1.793(4) . y
C23C H23C 0.9300 . ?
C23C C22C 1.3900 . ?
C23C C18C 1.3900 . ?
C22C H22C 0.9300 . ?
C22C C21C 1.3900 . ?
C21C H21C 0.9300 . ?
C21C C20C 1.3900 . ?
C20C H20C 0.9300 . ?
C20C C19C 1.3900 . ?
C19C H19C 0.9300 . ?
C19C C18C 1.3900 . ?
C33C H33C 0.9300 . ?
C33C C32C 1.398(9) . ?
C33C C34C 1.245(9) . ?
C32C H32C 0.9300 . ?
C32C C31C 1.308(8) . ?
C31C C36C 1.3900 . ?
C31C C32D 1.3900 . ?
C36C H36C 0.9300 . ?
C36C C35D 1.3900 . ?
C35D H35D 0.9300 . ?
C35D C34C 1.3900 . ?
C34C H34C 0.9300 . ?
C34C H34B 0.9300 . ?
C34C C33D 1.3900 . ?
C34C C35C 1.443(9) . ?
C33D H33D 0.9300 . ?
C33D C32D 1.3900 . ?
C32D H32D 0.9300 . ?
C35C H35C 0.9300 . ?
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
C1A C15A C31A C32A 46.2(5) . . . . ?
C1A C15A C31A C36A -137.1(4) . . . . ?
C1A C15A N14A N13A -4.6(5) . . . . ?
C1A C18A C19A C20A -179.7(3) . . . . ?
C1A C18A C23A C22A 179.6(3) . . . . ?
C1A N2A N3A C4A 173.3(3) . . . . ?
C1A N2A Ni1A N5A -175.0(3) . . . . ?
C1A N2A Ni1A N13A -2.6(3) . . . . ?
C4A N5A N6A C7A -157.5(4) . . . . ?
C4A N5A Ni1A N2A 4.3(3) . . . . ?
C4A N5A Ni1A N10A -179.3(3) . . . . ?
C7A C8A C9A C25A -121.6(4) . . . . ?
C7A C8A C9A N10A 62.7(5) . . . . ?
C7A C8A C8B C7B 65.6(4) . . . . ?
C7A C8A C8B C9B -163.6(3) . . . . ?
C8A C7A N6A N5A 8.5(6) . . . . ?
C8A C9A C25A C26A -122.0(4) . . . . ?
C8A C9A C25A C30A 52.4(5) . . . . ?
C8A C9A N10A N11A 174.2(3) . . . . ?
C8A C9A N10A Ni1A 2.8(5) . . . . ?
C8A C8B C9B C25B 110.5(4) . . . . ?
C8A C8B C9B N10B -65.5(4) . . . . ?
C9A C8A C8B C7B -162.6(3) . . . . ?
C9A C8A C8B C9B -31.8(5) . . . . ?
C9A C25A C26A C27A 175.6(3) . . . . ?
C9A C25A C30A C29A -176.4(3) . . . . ?
C9A N10A N11A C12A -161.7(3) . . . . ?
C9A N10A Ni1A N5A -25.5(4) . . . . ?
C9A N10A Ni1A N13A 161.8(4) . . . . ?
C12A N13A N14A C15A -178.9(3) . . . . ?
C12A N13A Ni1A N2A -178.8(3) . . . . ?
C12A N13A Ni1A N10A 5.5(3) . . . . ?
C15A C1A C18A C19A -125.2(4) . . . . ?
C15A C1A C18A C23A 56.1(5) . . . . ?
C15A C1A N2A N3A -178.5(3) . . . . ?
C15A C1A N2A Ni1A -5.7(5) . . . . ?
C15A C31A C32A C33A 178.8(4) . . . . ?
C15A C31A C36A C35A -178.2(4) . . . . ?
C18A C1A C15A C31A 14.7(5) . . . . ?
C18A C1A C15A N14A -164.4(3) . . . . ?
C18A C1A N2A N3A -3.2(5) . . . . ?
C18A C1A N2A Ni1A 169.5(2) . . . . ?
C18A C19A C20A C21A 0.5(6) . . . . ?
C19A C18A C23A C22A 0.8(5) . . . . ?
C19A C20A C21A C22A 0.3(6) . . . . ?
C20A C21A C22A C23A -0.5(5) . . . . ?
C21A C22A C23A C18A 0.0(5) . . . . ?
C23A C18A C19A C20A -1.1(5) . . . . ?
C24A C7A C8A C9A 109.9(4) . . . . ?
C24A C7A C8A C8B -119.1(4) . . . . ?
C24A C7A N6A N5A -178.2(4) . . . . ?
C25A C9A N10A N11A -1.2(5) . . . . ?
C25A C9A N10A Ni1A -172.6(3) . . . . ?
C25A C26A C27A N28A 0.2(6) . . . . ?
C26A C25A C30A C29A -1.8(5) . . . . ?
C26A C27A N28A C29A -0.7(6) . . . . ?
C30A C25A C26A C27A 1.1(5) . . . . ?
C30A C29A N28A C27A 0.0(6) . . . . ?
C31A C15A N14A N13A 176.3(3) . . . . ?
C31A C32A C33A C34A -0.4(6) . . . . ?
C32A C31A C36A C35A -1.4(7) . . . . ?
C32A C33A C34A C35A -2.0(7) . . . . ?
C33A C34A C35A C36A 2.6(8) . . . . ?
C34A C35A C36A C31A -0.9(8) . . . . ?
C36A C31A C32A C33A 2.0(6) . . . . ?
N2A C1A C15A C31A -170.0(3) . . . . ?
N2A C1A C15A N14A 10.9(6) . . . . ?
N2A C1A C18A C19A 59.4(5) . . . . ?
N2A C1A C18A C23A -119.2(4) . . . . ?
N3A C4A N5A N6A -169.7(4) . . . . ?
N3A C4A N5A Ni1A -6.3(5) . . . . ?
N3A C4A S1A C16A -5.4(4) . . . . ?
N3A N2A Ni1A N5A -2.3(2) . . . . ?
N3A N2A Ni1A N13A 170.2(3) . . . . ?
N5A C4A N3A N2A 4.5(5) . . . . ?
N5A C4A S1A C16A 174.2(3) . . . . ?
N6A C7A C8A C9A -76.8(5) . . . . ?
N6A C7A C8A C8B 54.2(5) . . . . ?
N6A N5A Ni1A N2A 162.7(4) . . . . ?
N6A N5A Ni1A N10A -21.0(4) . . . . ?
N10A C9A C25A C26A 53.7(5) . . . . ?
N10A C9A C25A C30A -132.0(4) . . . . ?
N11A C12A N13A N14A 172.8(3) . . . . ?
N11A C12A N13A Ni1A -0.5(4) . . . . ?
N11A C12A S2A C17A -1.1(4) . . . . ?
N11A N10A Ni1A N5A 163.2(2) . . . . ?
N11A N10A Ni1A N13A -9.5(2) . . . . ?
N13A C12A N11A N10A -7.0(5) . . . . ?
N13A C12A S2A C17A 177.7(3) . . . . ?
N14A C15A C31A C32A -134.6(4) . . . . ?
N14A C15A C31A C36A 42.1(5) . . . . ?
N14A N13A Ni1A N2A 9.6(3) . . . . ?
N14A N13A Ni1A N10A -166.1(3) . . . . ?
N28A C29A C30A C25A 1.3(6) . . . . ?
Ni1A N2A N3A C4A -0.4(4) . . . . ?
Ni1A N5A N6A C7A 44.6(5) . . . . ?
Ni1A N10A N11A C12A 11.2(4) . . . . ?
Ni1A N13A N14A C15A -7.3(5) . . . . ?
S1A C4A N3A N2A -175.9(3) . . . . ?
S1A C4A N5A N6A 10.8(5) . . . . ?
S1A C4A N5A Ni1A 174.1(2) . . . . ?
S2A C12A N11A N10A 171.7(2) . . . . ?
S2A C12A N13A N14A -6.0(4) . . . . ?
S2A C12A N13A Ni1A -179.20(18) . . . . ?
C1B C15B N14B N13B -4.7(6) . . . . ?
C1B C15B C31C C36B 129.2(5) . . . . ?
C1B C15B C31C C32C -60.5(8) . . . . ?
C1B C15B C31C C36C 46.9(11) . . . . ?
C1B C15B C31C C32D -136.1(10) . . . . ?
C1B N2B N3B C4B 177.8(3) . . . . ?
C1B N2B Ni1B N5B 178.8(3) . . . . ?
C1B N2B Ni1B N13B -7.4(3) . . . . ?
C4B N5B N6B C7B -157.2(4) . . . . ?
C4B N5B Ni1B N2B 2.9(3) . . . . ?
C4B N5B Ni1B N10B -179.7(3) . . . . ?
C7B C8B C9B C25B -121.6(4) . . . . ?
C7B C8B C9B N10B 62.4(5) . . . . ?
C8B C8A C9A C25A 109.5(4) . . . . ?
C8B C8A C9A N10A -66.2(5) . . . . ?
C8B C7B N6B N5B 8.0(7) . . . . ?
C8B C9B C25B C26B -120.9(4) . . . . ?
C8B C9B C25B C30B 52.8(5) . . . . ?
C8B C9B N10B N11B 175.2(3) . . . . ?
C8B C9B N10B Ni1B 1.7(5) . . . . ?
C9B C25B C26B C27B 174.5(4) . . . . ?
C9B C25B C30B C29B -175.5(5) . . . . ?
C9B N10B N11B C12B -161.8(3) . . . . ?
C9B N10B Ni1B N5B -25.0(3) . . . . ?
C9B N10B Ni1B N13B 161.0(3) . . . . ?
C12B N13B N14B C15B 178.9(3) . . . . ?
C12B N13B Ni1B N2B -174.2(3) . . . . ?
C12B N13B Ni1B N10B 9.0(3) . . . . ?
C15B C1B C18B C23B -107.5(13) . . . . ?
C15B C1B C18B C19B 64.7(16) . . . . ?
C15B C1B N2B N3B -178.5(3) . . . . ?
C15B C1B N2B Ni1B 3.4(5) . . . . ?
C15B C1B C18C C23C -65.9(6) . . . . ?
C15B C1B C18C C19C 113.8(5) . . . . ?
C15B C31C C36C C35D 176.9(4) . . . . ?
C15B C31C C32D C33D -177.0(4) . . . . ?
C23B C22B C21B C20B 0.0 . . . . ?
C22B C23B C18B C1B 172.1(14) . . . . ?
C22B C23B C18B C19B 0.0 . . . . ?
C22B C21B C20B C19B 0.0 . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C1B -172.2(14) . . . . ?
C20B C19B C18B C23B 0.0 . . . . ?
C18B C1B C15B N14B -173.2(7) . . . . ?
C18B C1B C15B C31C 7.0(8) . . . . ?
C18B C1B N2B N3B -0.6(7) . . . . ?
C18B C1B N2B Ni1B -178.8(6) . . . . ?
C18B C23B C22B C21B 0.0 . . . . ?
C24B C7B C8B C8A -124.2(4) . . . . ?
C24B C7B C8B C9B 105.5(5) . . . . ?
C24B C7B N6B N5B -173.4(4) . . . . ?
C25B C9B N10B N11B -0.4(5) . . . . ?
C25B C9B N10B Ni1B -173.9(3) . . . . ?
C25B C26B C27B N28B 0.8(8) . . . . ?
C26B C25B C30B C29B -1.5(8) . . . . ?
C26B C27B N28B C29B -1.3(8) . . . . ?
C30B C25B C26B C27B 0.7(7) . . . . ?
C30B C29B N28B C27B 0.4(9) . . . . ?
N2B C1B C15B N14B 4.3(6) . . . . ?
N2B C1B C15B C31C -175.4(3) . . . . ?
N2B C1B C18B C23B 74.7(13) . . . . ?
N2B C1B C18B C19B -113.0(14) . . . . ?
N2B C1B C18C C23C 112.8(5) . . . . ?
N2B C1B C18C C19C -67.6(6) . . . . ?
N3B C4B N5B N6B -170.6(3) . . . . ?
N3B C4B N5B Ni1B -6.5(5) . . . . ?
N3B C4B S1B C16B -3.8(4) . . . . ?
N3B N2B Ni1B N5B 0.7(2) . . . . ?
N3B N2B Ni1B N13B 174.5(2) . . . . ?
N5B C4B N3B N2B 6.8(5) . . . . ?
N5B C4B S1B C16B 175.6(4) . . . . ?
N6B C7B C8B C8A 54.4(6) . . . . ?
N6B C7B C8B C9B -75.9(6) . . . . ?
N6B N5B Ni1B N2B 163.4(3) . . . . ?
N6B N5B Ni1B N10B -19.2(3) . . . . ?
N10B C9B C25B C26B 54.9(6) . . . . ?
N10B C9B C25B C30B -131.3(5) . . . . ?
N11B C12B N13B N14B 174.5(3) . . . . ?
N11B C12B N13B Ni1B -4.1(4) . . . . ?
N11B C12B S2B C17B 7.4(4) . . . . ?
N11B N10B Ni1B N5B 161.6(2) . . . . ?
N11B N10B Ni1B N13B -12.5(2) . . . . ?
N13B C12B N11B N10B -5.8(5) . . . . ?
N13B C12B S2B C17B -174.1(3) . . . . ?
N14B C15B C31C C36B -50.5(5) . . . . ?
N14B C15B C31C C32C 119.8(7) . . . . ?
N14B C15B C31C C36C -132.8(10) . . . . ?
N14B C15B C31C C32D 44.1(10) . . . . ?
N14B N13B Ni1B N2B 7.5(3) . . . . ?
N14B N13B Ni1B N10B -169.3(3) . . . . ?
N28B C29B C30B C25B 1.0(9) . . . . ?
Ni1B N2B N3B C4B -3.8(4) . . . . ?
Ni1B N5B N6B C7B 42.8(6) . . . . ?
Ni1B N10B N11B C12B 12.9(3) . . . . ?
Ni1B N13B N14B C15B -2.8(5) . . . . ?
S1B C4B N3B N2B -173.8(2) . . . . ?
S1B C4B N5B N6B 10.0(5) . . . . ?
S1B C4B N5B Ni1B 174.1(2) . . . . ?
S2B C12B N11B N10B 172.7(3) . . . . ?
S2B C12B N13B N14B -4.0(4) . . . . ?
S2B C12B N13B Ni1B 177.33(19) . . . . ?
C23C C22C C21C C20C 0.0 . . . . ?
C22C C23C C18C C1B 179.7(5) . . . . ?
C22C C23C C18C C19C 0.0 . . . . ?
C22C C21C C20C C19C 0.0 . . . . ?
C21C C20C C19C C18C 0.0 . . . . ?
C20C C19C C18C C1B -179.7(5) . . . . ?
C20C C19C C18C C23C 0.0 . . . . ?
C18C C1B C15B N14B -177.0(4) . . . . ?
C18C C1B C15B C31C 3.3(5) . . . . ?
C18C C1B N2B N3B 2.9(5) . . . . ?
C18C C1B N2B Ni1B -175.2(3) . . . . ?
C18C C23C C22C C21C 0.0 . . . . ?
C33C C32C C31C C15B 179.8(8) . . . . ?
C33C C32C C31C C36B -9.9(12) . . . . ?
C33C C34C C35C C36B -6.9(11) . . . . ?
C32C C33C C34C C35C 4.3(14) . . . . ?
C31C C15B N14B N13B 175.0(3) . . . . ?
C31C C36B C35C C34C 1.4(10) . . . . ?
C31C C36C C35D C34C 0.0 . . . . ?
C36C C31C C32D C33D 0.0 . . . . ?
C36C C35D C34C C33D 0.0 . . . . ?
C35D C34C C33D C32D 0.0 . . . . ?
C34C C33C C32C C31C 4.7(16) . . . . ?
C34C C33D C32D C31C 0.0 . . . . ?
C32D C31C C36C C35D 0.0 . . . . ?
C35C C36B C31C C15B 178.0(5) . . . . ?
C35C C36B C31C C32C 6.7(9) . . . . ?
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 0.250 0.125 11.3 3.5 ?
2 0.000 0.750 0.875 11.3 3.5 ?
3 0.250 0.000 -0.870 1096.2 217.9 '4 ethanol,12 water'
4 0.250 0.500 -0.584 1096.2 217.9 '4 ethanol,12 water'
5 0.500 0.250 0.375 11.3 3.5 ?
6 0.500 0.750 0.625 11.3 3.5 ?
7 0.750 0.000 -0.084 1096.2 217.9 '4 ethanol,12 water'
8 0.750 0.500 -0.370 1096.2 217.9 '4 ethanol,12 water'
