#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:43:22 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134094.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_7134094
loop_
_publ_author_name
'Saini, Rajat'
'Chauhan, Rahul'
'Singh, Sain'
'Saini, Saakshi'
'Navale, Govinda R.'
'Panwar, Abhishek'
'Kukreti, Prashant'
'Ahmed, Imtiaz'
'Roy, Partha'
'Ghosh, Kaushik'
_publ_section_title
;
 A biocompatible Ni(II) complex as an amyloid sensor for human
 PrP₁₀₆₋₁₂₆ fibrillar aggregates.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1862
_journal_page_last               1865
_journal_paper_doi               10.1039/d4cc04335a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C54 H52 N6 Ni O4 S4, C54 H51 N6 Ni O4 S4'
_chemical_formula_sum            'C108 H103 N12 Ni2 O8 S8'
_chemical_formula_weight         2070.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                89.9910(10)
_cell_angle_beta                 89.9890(10)
_cell_angle_gamma                103.0520(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4171(6)
_cell_length_b                   15.9626(8)
_cell_length_c                   26.6148(12)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_cell_volume                     5552.9(4)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            252512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         1.309
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1156 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9318. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             2166
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         22595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0349
_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)+(0.0543P)²+3.1898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19583
_reflns_number_total             22595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04335a2.cif
_cod_data_source_block           kg_krs_45_0122_0m_a
_cod_depositor_comments          'Adding full bibliography for 7134094.cif.'
_cod_database_code               7134094
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.852
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C25(H25),
 C26(H26), C27(H27), C30(H30), C32(H32), C34(H34), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58),
 C59(H59), C60(H60), C61(H61), C66(H66), C68(H68), C79(H79), C81(H81), C83(H83),
  C86(H86), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
 C94(H94), C95(H95), C107(H107), C108(H108), C109(H109), C110(H110)
2.b X=CH2 refined with riding coordinates:
 C87(H87A,H87B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C76(H76A,H76B,H76C),
 C85(H85A,H85B,H85C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C99(H99A,H99B,
 H99C), C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C105(H10G,H10H,H10I),
 C106(H10J,H10K,H10L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57631(2) 0.80816(2) 0.34379(2) 0.01678(6) Uani 1 1 d . . . . .
Ni2 Ni 0.57633(2) 0.30816(2) 0.15620(2) 0.01680(6) Uani 1 1 d . . . . .
S1 S 0.42797(4) 0.77147(3) 0.47748(2) 0.02218(10) Uani 1 1 d . . . . .
S2 S 0.46076(4) 1.00940(3) 0.25184(2) 0.02217(10) Uani 1 1 d . . . . .
S3 S 0.49373(3) 0.55226(3) 0.43019(2) 0.01885(9) Uani 1 1 d . . . . .
S4 S 0.38887(4) 0.77785(3) 0.21778(2) 0.02294(10) Uani 1 1 d . . . . .
S5 S 0.42795(4) 0.27145(3) 0.02254(2) 0.02216(10) Uani 1 1 d . . . . .
S6 S 0.49374(3) 0.05232(3) 0.06981(2) 0.01878(9) Uani 1 1 d . . . . .
S7 S 0.46074(4) 0.50940(3) 0.24813(2) 0.02210(10) Uani 1 1 d . . . . .
S8 S 0.38887(4) 0.27781(3) 0.28222(2) 0.02292(10) Uani 1 1 d . . . . .
O1 O 0.48090(10) 0.84765(8) 0.39304(4) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.46527(10) 0.73469(8) 0.30245(4) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.70235(10) 0.88980(8) 0.37731(5) 0.0218(3) Uani 1 1 d . . . . .
O4 O 0.68181(10) 0.77272(8) 0.29371(5) 0.0214(3) Uani 1 1 d . . . . .
O5 O 0.48095(10) 0.34772(8) 0.10698(4) 0.0202(3) Uani 1 1 d . . . . .
O6 O 0.46512(10) 0.23468(8) 0.19750(4) 0.0204(3) Uani 1 1 d . . . . .
O7 O 0.70242(10) 0.38986(8) 0.12264(5) 0.0218(3) Uani 1 1 d . . . . .
O8 O 0.68174(10) 0.27283(8) 0.20626(5) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.22927(12) 0.74227(10) 0.47934(6) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.55940(12) 0.91405(10) 0.30136(5) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.56975(11) 0.69808(9) 0.38680(5) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.71156(13) 0.71939(11) 0.21731(6) 0.0268(4) Uani 1 1 d . . . . .
N5 N 0.20506(13) 0.67983(10) 0.21518(6) 0.0235(3) Uani 1 1 d . . . . .
N6 N 0.22914(12) 0.24230(10) 0.02072(6) 0.0225(3) Uani 1 1 d . . . . .
N7 N 0.56987(11) 0.19810(9) 0.11321(5) 0.0166(3) Uani 1 1 d . . . . .
N8 N 0.55934(12) 0.41411(10) 0.19866(5) 0.0185(3) Uani 1 1 d . . . . .
N9 N 0.71160(13) 0.21940(11) 0.28267(6) 0.0266(4) Uani 1 1 d . . . . .
N10 N 0.20509(13) 0.17988(10) 0.28479(6) 0.0236(3) Uani 1 1 d . . . . .
N17 N 0.76930(15) 1.01597(11) 0.41604(7) 0.0346(4) Uani 1 1 d . . . . .
N18 N 0.76924(15) 0.51585(11) 0.08387(7) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.36451(16) 0.71369(12) 0.52762(7) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.40591(17) 0.67820(13) 0.56861(7) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.477765 0.684943 0.572044 0.035 Uiso 1 1 calc R U . . .
C3 C 0.33916(18) 0.63302(13) 0.60396(7) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.365432 0.607907 0.631921 0.037 Uiso 1 1 calc R U . . .
C4 C 0.23393(18) 0.62393(13) 0.59903(7) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.189614 0.593005 0.623898 0.037 Uiso 1 1 calc R U . . .
C5 C 0.19251(17) 0.65901(13) 0.55866(7) 0.0275(4) Uani 1 1 d . . . . .
H5 H 0.120607 0.652539 0.555722 0.033 Uiso 1 1 calc R U . . .
C6 C 0.25898(15) 0.70431(12) 0.52216(7) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.30873(14) 0.77897(11) 0.45235(7) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.30194(14) 0.82306(11) 0.40463(7) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.20621(14) 0.82815(12) 0.38599(7) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.147002 0.803824 0.405159 0.026 Uiso 1 1 calc R U . . .
C10 C 0.19418(15) 0.86752(12) 0.34039(7) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.28361(15) 0.90275(12) 0.31367(7) 0.0223(4) Uani 1 1 d . . . . .
H11 H 0.277761 0.931421 0.282902 0.027 Uiso 1 1 calc R U . . .
C12 C 0.38085(14) 0.89790(12) 0.32993(7) 0.0203(4) Uani 1 1 d . . . . .
C13 C 0.39256(14) 0.85611(11) 0.37646(7) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.09037(15) 0.87181(13) 0.31751(7) 0.0260(4) Uani 1 1 d . . . . .
C15 C 0.00108(16) 0.82743(15) 0.35081(8) 0.0309(5) Uani 1 1 d . . . . .
H15A H -0.063563 0.832493 0.335330 0.046 Uiso 1 1 calc R U . . .
H15B H 0.007598 0.854843 0.383964 0.046 Uiso 1 1 calc R U . . .
H15C H 0.001996 0.766523 0.354491 0.046 Uiso 1 1 calc R U . . .
C16 C 0.46976(15) 0.93378(11) 0.29876(6) 0.0197(4) Uani 1 1 d . . . . .
C17 C 0.58622(14) 1.01223(12) 0.23432(6) 0.0200(4) Uani 1 1 d . . . . .
C18 C 0.62788(14) 0.95904(11) 0.26594(6) 0.0188(4) Uani 1 1 d . . . . .
C19 C 0.48328(14) 0.64059(11) 0.39247(6) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.62350(14) 0.59559(11) 0.43770(6) 0.0178(3) Uani 1 1 d . . . . .
C21 C 0.65070(14) 0.67443(11) 0.41192(6) 0.0166(3) Uani 1 1 d . . . . .
C22 C 0.07983(17) 0.82569(16) 0.26626(8) 0.0353(5) Uani 1 1 d . . . . .
H22A H 0.015944 0.831131 0.250121 0.053 Uiso 1 1 calc R U . . .
H22B H 0.078964 0.764704 0.271270 0.053 Uiso 1 1 calc R U . . .
H22C H 0.137870 0.851900 0.244795 0.053 Uiso 1 1 calc R U . . .
C23 C 0.08446(17) 0.96539(15) 0.31001(10) 0.0383(5) Uani 1 1 d . . . . .
H23A H 0.019564 0.967444 0.293715 0.058 Uiso 1 1 calc R U . . .
H23B H 0.141496 0.994605 0.288793 0.058 Uiso 1 1 calc R U . . .
H23C H 0.088544 0.994192 0.342705 0.058 Uiso 1 1 calc R U . . .
C24 C 0.64378(15) 1.06017(12) 0.19610(6) 0.0222(4) Uani 1 1 d . . . . .
H24 H 0.614431 1.095483 0.174534 0.027 Uiso 1 1 calc R U . . .
C25 C 0.74422(16) 1.05491(12) 0.19050(7) 0.0254(4) Uani 1 1 d . . . . .
H25 H 0.784524 1.086276 0.164420 0.030 Uiso 1 1 calc R U . . .
C26 C 0.78747(15) 1.00385(13) 0.22284(7) 0.0244(4) Uani 1 1 d . . . . .
H26 H 0.857320 1.002127 0.218734 0.029 Uiso 1 1 calc R U . . .
C27 C 0.73091(15) 0.95573(12) 0.26069(7) 0.0219(4) Uani 1 1 d . . . . .
H27 H 0.761096 0.921399 0.282532 0.026 Uiso 1 1 calc R U . . .
C28 C 0.38524(14) 0.68286(11) 0.32110(6) 0.0182(4) Uani 1 1 d . . . . .
C29 C 0.29165(14) 0.66500(11) 0.29382(6) 0.0197(4) Uani 1 1 d . . . . .
C30 C 0.20346(14) 0.61478(12) 0.31480(7) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.141812 0.604886 0.295927 0.024 Uiso 1 1 calc R U . . .
C31 C 0.20173(14) 0.57816(11) 0.36262(6) 0.0185(4) Uani 1 1 d . . . . .
C32 C 0.29454(14) 0.58935(11) 0.38770(6) 0.0187(4) Uani 1 1 d . . . . .
H32 H 0.296157 0.562397 0.419426 0.022 Uiso 1 1 calc R U . . .
C33 C 0.38611(14) 0.63899(11) 0.36798(6) 0.0184(4) Uani 1 1 d . . . . .
C34 C 0.69268(16) 0.95438(13) 0.40085(7) 0.0252(4) Uani 1 1 d . . . . .
H34 H 0.625263 0.959841 0.408470 0.030 Uiso 1 1 calc R U . . .
C36 C 0.8730(2) 1.0130(2) 0.40481(15) 0.0814(12) Uani 1 1 d . . . . .
H36A H 0.917093 1.070701 0.408406 0.122 Uiso 1 1 calc R U . . .
H36B H 0.877135 0.992881 0.370259 0.122 Uiso 1 1 calc R U . . .
H36C H 0.895638 0.973537 0.428096 0.122 Uiso 1 1 calc R U . . .
C37 C 0.65120(15) 0.73776(12) 0.25306(7) 0.0220(4) Uani 1 1 d . . . . .
H37 H 0.579503 0.723211 0.247248 0.026 Uiso 1 1 calc R U . . .
C38 C 0.82170(18) 0.73881(18) 0.22319(9) 0.0422(6) Uani 1 1 d . . . . .
H38A H 0.845959 0.685366 0.221919 0.063 Uiso 1 1 calc R U . . .
H38B H 0.840145 0.767152 0.255615 0.063 Uiso 1 1 calc R U . . .
H38C H 0.853515 0.777065 0.196007 0.063 Uiso 1 1 calc R U . . .
C39 C 0.69689(14) 0.56059(12) 0.46193(6) 0.0200(4) Uani 1 1 d . . . . .
H39 H 0.678343 0.507010 0.478954 0.024 Uiso 1 1 calc R U . . .
C40 C 0.75254(14) 0.71990(12) 0.41109(6) 0.0194(4) Uani 1 1 d . . . . .
H40 H 0.771754 0.773310 0.393936 0.023 Uiso 1 1 calc R U . . .
C41 C 0.82489(14) 0.68575(12) 0.43570(6) 0.0210(4) Uani 1 1 d . . . . .
H41 H 0.894318 0.716533 0.435915 0.025 Uiso 1 1 calc R U . . .
C42 C 0.79722(15) 0.60623(12) 0.46038(6) 0.0217(4) Uani 1 1 d . . . . .
H42 H 0.848599 0.583369 0.476334 0.026 Uiso 1 1 calc R U . . .
C43 C 0.28637(14) 0.70071(11) 0.24342(7) 0.0199(4) Uani 1 1 d . . . . .
C44 C 0.31373(16) 0.78421(13) 0.16558(7) 0.0243(4) Uani 1 1 d . . . . .
C45 C 0.21870(16) 0.72572(13) 0.17059(7) 0.0245(4) Uani 1 1 d . . . . .
C46 C 0.09970(14) 0.52777(12) 0.38407(7) 0.0199(4) Uani 1 1 d . . . . .
C47 C 0.11096(15) 0.49865(13) 0.43809(7) 0.0243(4) Uani 1 1 d . . . . .
H47A H 0.044195 0.467492 0.450660 0.036 Uiso 1 1 calc R U . . .
H47B H 0.136807 0.549042 0.459301 0.036 Uiso 1 1 calc R U . . .
H47C H 0.159104 0.460739 0.438924 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7535(3) 1.08795(17) 0.44628(11) 0.0570(8) Uani 1 1 d . . . . .
H48A H 0.789070 1.142105 0.430690 0.085 Uiso 1 1 calc R U . . .
H48B H 0.780681 1.083883 0.480143 0.085 Uiso 1 1 calc R U . . .
H48C H 0.680161 1.086291 0.448332 0.085 Uiso 1 1 calc R U . . .
C49 C 0.66902(19) 0.67300(14) 0.17243(7) 0.0355(5) Uani 1 1 d . . . . .
H49A H 0.695250 0.706922 0.142619 0.053 Uiso 1 1 calc R U . . .
H49B H 0.594248 0.663188 0.173263 0.053 Uiso 1 1 calc R U . . .
H49C H 0.688851 0.617598 0.171144 0.053 Uiso 1 1 calc R U . . .
C50 C 0.33733(18) 0.83691(14) 0.12349(7) 0.0318(5) Uani 1 1 d . . . . .
H50 H 0.401107 0.877210 0.120812 0.038 Uiso 1 1 calc R U . . .
C51 C 0.26527(19) 0.82869(16) 0.08594(8) 0.0380(5) Uani 1 1 d . . . . .
H51 H 0.279878 0.863719 0.056807 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1712(2) 0.77001(17) 0.08975(8) 0.0400(6) Uani 1 1 d . . . . .
H52 H 0.123370 0.765168 0.063010 0.048 Uiso 1 1 calc R U . . .
C53 C 0.14658(18) 0.71864(15) 0.13200(8) 0.0324(5) Uani 1 1 d . . . . .
H53 H 0.082004 0.679437 0.134663 0.039 Uiso 1 1 calc R U . . .
C54 C 0.02125(15) 0.58427(13) 0.38408(8) 0.0273(4) Uani 1 1 d . . . . .
H54A H -0.044414 0.550948 0.396717 0.041 Uiso 1 1 calc R U . . .
H54B H 0.012450 0.603653 0.349762 0.041 Uiso 1 1 calc R U . . .
H54C H 0.045569 0.634316 0.405767 0.041 Uiso 1 1 calc R U . . .
C55 C 0.06052(15) 0.44764(12) 0.35114(7) 0.0250(4) Uani 1 1 d . . . . .
H55A H -0.003867 0.414045 0.364991 0.038 Uiso 1 1 calc R U . . .
H55B H 0.111492 0.412291 0.350669 0.038 Uiso 1 1 calc R U . . .
H55C H 0.049043 0.465640 0.316822 0.038 Uiso 1 1 calc R U . . .
C56 C 0.36461(15) 0.21375(12) -0.02776(7) 0.0230(4) Uani 1 1 d . . . . .
C57 C 0.25904(15) 0.20434(12) -0.02210(7) 0.0225(4) Uani 1 1 d . . . . .
C58 C 0.19249(17) 0.15885(13) -0.05863(7) 0.0281(4) Uani 1 1 d . . . . .
H58 H 0.120564 0.152156 -0.055636 0.034 Uiso 1 1 calc R U . . .
C59 C 0.23404(18) 0.12402(13) -0.09904(7) 0.0309(5) Uani 1 1 d . . . . .
H59 H 0.189743 0.093250 -0.123958 0.037 Uiso 1 1 calc R U . . .
C60 C 0.33931(18) 0.13305(13) -0.10402(7) 0.0312(5) Uani 1 1 d . . . . .
H60 H 0.365575 0.107940 -0.131981 0.037 Uiso 1 1 calc R U . . .
C61 C 0.40603(17) 0.17821(13) -0.06865(7) 0.0292(4) Uani 1 1 d . . . . .
H61 H 0.477878 0.184887 -0.072052 0.035 Uiso 1 1 calc R U . . .
C62 C 0.30879(14) 0.27906(11) 0.04767(7) 0.0194(4) Uani 1 1 d . . . . .
C63 C 0.30185(14) 0.32298(11) 0.09542(7) 0.0199(4) Uani 1 1 d . . . . .
C64 C 0.39261(14) 0.35620(11) 0.12348(7) 0.0196(4) Uani 1 1 d . . . . .
C65 C 0.38082(14) 0.39801(11) 0.17009(7) 0.0203(4) Uani 1 1 d . . . . .
C66 C 0.28359(15) 0.40282(12) 0.18628(7) 0.0222(4) Uani 1 1 d . . . . .
H66 H 0.277582 0.431523 0.217024 0.027 Uiso 1 1 calc R U . . .
C67 C 0.19448(15) 0.36753(12) 0.15955(7) 0.0217(4) Uani 1 1 d . . . . .
C68 C 0.20615(15) 0.32821(12) 0.11394(7) 0.0220(4) Uani 1 1 d . . . . .
H68 H 0.146923 0.304104 0.094758 0.026 Uiso 1 1 calc R U . . .
C69 C 0.65073(14) 0.17445(11) 0.08808(6) 0.0164(3) Uani 1 1 d . . . . .
C70 C 0.62340(14) 0.09553(11) 0.06231(6) 0.0177(3) Uani 1 1 d . . . . .
C71 C 0.48329(14) 0.14048(11) 0.10751(6) 0.0170(3) Uani 1 1 d . . . . .
C72 C 0.46970(14) 0.43376(11) 0.20124(6) 0.0196(4) Uani 1 1 d . . . . .
C73 C 0.62791(14) 0.45899(11) 0.23409(6) 0.0192(4) Uani 1 1 d . . . . .
C74 C 0.58611(14) 0.51199(12) 0.26568(6) 0.0199(4) Uani 1 1 d . . . . .
C75 C 0.09050(15) 0.37184(13) 0.18251(7) 0.0262(4) Uani 1 1 d . . . . .
C76 C 0.07982(17) 0.32580(16) 0.23374(8) 0.0342(5) Uani 1 1 d . . . . .
H76A H 0.016020 0.331457 0.249893 0.051 Uiso 1 1 calc R U . . .
H76B H 0.137939 0.351894 0.255173 0.051 Uiso 1 1 calc R U . . .
H76C H 0.078703 0.264772 0.228762 0.051 Uiso 1 1 calc R U . . .
C77 C 0.38530(14) 0.18282(11) 0.17890(6) 0.0183(4) Uani 1 1 d . . . . .
C78 C 0.38601(14) 0.13900(11) 0.13200(6) 0.0180(3) Uani 1 1 d . . . . .
C79 C 0.29456(14) 0.08934(11) 0.11226(6) 0.0184(4) Uani 1 1 d . . . . .
H79 H 0.296230 0.062373 0.080550 0.022 Uiso 1 1 calc R U . . .
C80 C 0.20173(14) 0.07819(11) 0.13737(6) 0.0185(4) Uani 1 1 d . . . . .
C81 C 0.20341(14) 0.11497(12) 0.18511(7) 0.0197(4) Uani 1 1 d . . . . .
H81 H 0.141656 0.105344 0.203905 0.024 Uiso 1 1 calc R U . . .
C82 C 0.29161(14) 0.16498(12) 0.20617(6) 0.0197(4) Uani 1 1 d . . . . .
C83 C 0.69275(16) 0.45425(12) 0.09909(7) 0.0249(4) Uani 1 1 d . . . . .
H83 H 0.625323 0.459620 0.091431 0.030 Uiso 1 1 calc R U . . .
C85 C 0.8730(2) 0.5134(2) 0.09541(15) 0.0804(12) Uani 1 1 d . . . . .
H85A H 0.917267 0.570719 0.090518 0.121 Uiso 1 1 calc R U . . .
H85B H 0.895300 0.472268 0.073160 0.121 Uiso 1 1 calc R U . . .
H85C H 0.877389 0.495636 0.130434 0.121 Uiso 1 1 calc R U . . .
C86 C 0.65116(15) 0.23790(12) 0.24690(7) 0.0222(4) Uani 1 1 d . . . . .
H86 H 0.579463 0.223442 0.252751 0.027 Uiso 1 1 calc R U . . .
C87 C 0.82173(18) 0.23868(18) 0.27680(9) 0.0438(6) Uani 1 1 d . . . . .
H87A H 0.852141 0.265141 0.246844 0.053 Uiso 1 1 calc R U . . .
H87B H 0.863574 0.224873 0.302908 0.053 Uiso 1 1 calc R U . . .
C88 C 0.75267(14) 0.22004(12) 0.08897(6) 0.0192(4) Uani 1 1 d . . . . .
H88 H 0.771908 0.273356 0.106213 0.023 Uiso 1 1 calc R U . . .
C89 C 0.82499(14) 0.18584(12) 0.06417(6) 0.0212(4) Uani 1 1 d . . . . .
H89 H 0.894368 0.216738 0.063770 0.025 Uiso 1 1 calc R U . . .
C90 C 0.79738(15) 0.10624(12) 0.03961(6) 0.0213(4) Uani 1 1 d . . . . .
H90 H 0.848813 0.083299 0.023758 0.026 Uiso 1 1 calc R U . . .
C91 C 0.69686(14) 0.06051(12) 0.03802(6) 0.0200(4) Uani 1 1 d . . . . .
H91 H 0.678310 0.006981 0.020961 0.024 Uiso 1 1 calc R U . . .
C92 C 0.73099(15) 0.45584(12) 0.23939(7) 0.0222(4) Uani 1 1 d . . . . .
H92 H 0.761307 0.421546 0.217578 0.027 Uiso 1 1 calc R U . . .
C93 C 0.78734(15) 0.50396(12) 0.27719(7) 0.0241(4) Uani 1 1 d . . . . .
H93 H 0.857212 0.502297 0.281241 0.029 Uiso 1 1 calc R U . . .
C94 C 0.74435(16) 0.55488(12) 0.30953(7) 0.0255(4) Uani 1 1 d . . . . .
H94 H 0.784683 0.586148 0.335621 0.031 Uiso 1 1 calc R U . . .
C95 C 0.64363(15) 0.56022(12) 0.30393(6) 0.0221(4) Uani 1 1 d . . . . .
H95 H 0.614269 0.595621 0.325434 0.026 Uiso 1 1 calc R U . . .
C96 C 0.08453(18) 0.46551(15) 0.19000(10) 0.0380(5) Uani 1 1 d . . . . .
H96A H 0.019572 0.467534 0.206259 0.057 Uiso 1 1 calc R U . . .
H96B H 0.088701 0.494343 0.157305 0.057 Uiso 1 1 calc R U . . .
H96C H 0.141487 0.494723 0.211245 0.057 Uiso 1 1 calc R U . . .
C97 C 0.00101(16) 0.32724(15) 0.14920(8) 0.0305(4) Uani 1 1 d . . . . .
H97A H -0.063656 0.331907 0.164823 0.046 Uiso 1 1 calc R U . . .
H97B H 0.002286 0.266430 0.145364 0.046 Uiso 1 1 calc R U . . .
H97C H 0.007180 0.354857 0.116102 0.046 Uiso 1 1 calc R U . . .
C98 C 0.09987(14) 0.02768(12) 0.11594(7) 0.0204(4) Uani 1 1 d . . . . .
C99 C 0.11127(15) -0.00123(13) 0.06181(7) 0.0245(4) Uani 1 1 d . . . . .
H99A H 0.044541 -0.032381 0.049208 0.037 Uiso 1 1 calc R U . . .
H99B H 0.159469 -0.039082 0.060921 0.037 Uiso 1 1 calc R U . . .
H99C H 0.137086 0.049266 0.040656 0.037 Uiso 1 1 calc R U . . .
C100 C 0.28636(14) 0.20062(11) 0.25654(7) 0.0195(4) Uani 1 1 d . . . . .
C101 C 0.21868(16) 0.22586(13) 0.32938(7) 0.0246(4) Uani 1 1 d . . . . .
C102 C 0.31387(15) 0.28435(13) 0.33442(7) 0.0237(4) Uani 1 1 d . . . . .
C103 C 0.7537(3) 0.58814(17) 0.05356(11) 0.0561(7) Uani 1 1 d . . . . .
H10A H 0.788766 0.642247 0.069330 0.084 Uiso 1 1 calc R U . . .
H10B H 0.680297 0.586302 0.051226 0.084 Uiso 1 1 calc R U . . .
H10C H 0.781442 0.584364 0.019792 0.084 Uiso 1 1 calc R U . . .
C104 C 0.66912(19) 0.17315(14) 0.32757(8) 0.0356(5) Uani 1 1 d . . . . .
H10D H 0.697760 0.205934 0.357385 0.053 Uiso 1 1 calc R U . . .
H10E H 0.686338 0.116676 0.328141 0.053 Uiso 1 1 calc R U . . .
H10F H 0.594578 0.165626 0.327509 0.053 Uiso 1 1 calc R U . . .
C105 C 0.06055(15) -0.05223(12) 0.14893(7) 0.0253(4) Uani 1 1 d . . . . .
H10G H -0.003923 -0.085738 0.135132 0.038 Uiso 1 1 calc R U . . .
H10H H 0.049162 -0.034094 0.183230 0.038 Uiso 1 1 calc R U . . .
H10I H 0.111376 -0.087707 0.149430 0.038 Uiso 1 1 calc R U . . .
C106 C 0.02108(15) 0.08419(13) 0.11601(8) 0.0274(4) Uani 1 1 d . . . . .
H10J H -0.044653 0.050718 0.103559 0.041 Uiso 1 1 calc R U . . .
H10K H 0.045107 0.134138 0.094198 0.041 Uiso 1 1 calc R U . . .
H10L H 0.012542 0.103731 0.150317 0.041 Uiso 1 1 calc R U . . .
C107 C 0.14652(18) 0.21869(15) 0.36808(8) 0.0325(5) Uani 1 1 d . . . . .
H107 H 0.081911 0.179522 0.365450 0.039 Uiso 1 1 calc R U . . .
C108 C 0.1713(2) 0.26982(17) 0.41018(8) 0.0406(6) Uani 1 1 d . . . . .
H108 H 0.123501 0.264833 0.436952 0.049 Uiso 1 1 calc R U . . .
C109 C 0.26529(19) 0.32864(16) 0.41412(8) 0.0384(5) Uani 1 1 d . . . . .
H109 H 0.279745 0.363534 0.443301 0.046 Uiso 1 1 calc R U . . .
C110 C 0.33744(18) 0.33710(14) 0.37657(7) 0.0311(5) Uani 1 1 d . . . . .
H110 H 0.401145 0.377498 0.379257 0.037 Uiso 1 1 calc R 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O3 90.51(5) . . ?
O1 Ni1 O4 176.94(5) . . ?
O1 Ni1 N2 84.61(5) . . ?
O1 Ni1 N3 89.88(5) . . ?
O2 Ni1 O1 95.67(5) . . ?
O2 Ni1 O3 171.97(5) . . ?
O2 Ni1 O4 87.21(5) . . ?
O2 Ni1 N2 88.53(6) . . ?
O2 Ni1 N3 85.64(5) . . ?
O3 Ni1 O4 86.53(5) . . ?
N2 Ni1 O3 86.94(6) . . ?
N2 Ni1 O4 94.45(5) . . ?
N3 Ni1 O3 99.54(5) . . ?
N3 Ni1 O4 91.38(5) . . ?
N3 Ni1 N2 171.55(6) . . ?
O5 Ni2 O7 90.49(5) . . ?
O5 Ni2 O8 176.91(5) . . ?
O5 Ni2 N7 89.93(5) . . ?
O5 Ni2 N8 84.58(5) . . ?
O6 Ni2 O5 95.60(5) . . ?
O6 Ni2 O7 172.04(5) . . ?
O6 Ni2 O8 87.29(5) . . ?
O6 Ni2 N7 85.63(5) . . ?
O6 Ni2 N8 88.52(6) . . ?
O7 Ni2 O8 86.53(5) . . ?
O7 Ni2 N8 86.95(6) . . ?
N7 Ni2 O7 99.53(5) . . ?
N7 Ni2 O8 91.39(5) . . ?
N7 Ni2 N8 171.56(6) . . ?
N8 Ni2 O8 94.41(5) . . ?
C1 S1 C7 89.09(9) . . ?
C17 S2 C16 89.54(9) . . ?
C20 S3 C19 90.05(9) . . ?
C44 S4 C43 88.77(9) . . ?
C56 S5 C62 89.21(9) . . ?
C70 S6 C71 90.08(8) . . ?
C74 S7 C72 89.50(9) . . ?
C102 S8 C100 88.92(9) . . ?
C13 O1 Ni1 117.83(11) . . ?
C28 O2 Ni1 124.21(11) . . ?
C34 O3 Ni1 120.91(13) . . ?
C37 O4 Ni1 119.72(12) . . ?
C64 O5 Ni2 117.95(11) . . ?
C77 O6 Ni2 124.27(11) . . ?
C83 O7 Ni2 120.92(13) . . ?
C86 O8 Ni2 119.73(12) . . ?
C7 N1 C6 111.10(16) . . ?
C16 N2 Ni1 119.75(12) . . ?
C16 N2 C18 111.91(15) . . ?
C18 N2 Ni1 127.03(12) . . ?
C19 N3 Ni1 120.95(12) . . ?
C19 N3 C21 111.93(15) . . ?
C21 N3 Ni1 127.11(12) . . ?
C37 N4 C38 121.34(17) . . ?
C37 N4 C49 120.94(18) . . ?
C38 N4 C49 117.56(18) . . ?
C43 N5 C45 110.83(16) . . ?
C62 N6 C57 110.93(16) . . ?
C69 N7 Ni2 127.17(11) . . ?
C71 N7 Ni2 120.98(12) . . ?
C71 N7 C69 111.84(15) . . ?
C72 N8 Ni2 119.70(12) . . ?
C72 N8 C73 112.05(15) . . ?
C73 N8 Ni2 126.93(12) . . ?
C86 N9 C87 121.41(18) . . ?
C86 N9 C104 120.96(18) . . ?
C87 N9 C104 117.47(18) . . ?
C100 N10 C101 110.90(16) . . ?
C34 N17 C36 120.8(2) . . ?
C34 N17 C48 122.1(2) . . ?
C36 N17 C48 117.1(2) . . ?
C83 N18 C85 120.8(2) . . ?
C83 N18 C103 122.3(2) . . ?
C85 N18 C103 116.9(2) . . ?
C2 C1 S1 128.54(17) . . ?
C6 C1 S1 109.94(14) . . ?
C6 C1 C2 121.51(18) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.78(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.42(19) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C1 114.96(16) . . ?
N1 C6 C5 125.47(19) . . ?
C1 C6 C5 119.58(18) . . ?
N1 C7 S1 114.91(14) . . ?
N1 C7 C8 123.91(17) . . ?
C8 C7 S1 121.17(14) . . ?
C9 C8 C7 119.60(16) . . ?
C9 C8 C13 120.74(16) . . ?
C13 C8 C7 119.57(17) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.53(17) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 116.61(17) . . ?
C9 C10 C14 124.37(17) . . ?
C11 C10 C14 119.00(16) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.29(17) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 119.82(17) . . ?
C11 C12 C16 119.62(16) . . ?
C13 C12 C16 120.55(17) . . ?
O1 C13 C8 120.33(16) . . ?
O1 C13 C12 122.72(16) . . ?
C8 C13 C12 116.95(16) . . ?
C10 C14 C22 108.43(16) . . ?
C15 C14 C10 111.89(16) . . ?
C15 C14 C22 108.29(17) . . ?
C23 C14 C10 110.08(17) . . ?
C23 C14 C15 108.70(17) . . ?
C23 C14 C22 109.41(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 S2 114.26(13) . . ?
N2 C16 C12 126.01(16) . . ?
C12 C16 S2 119.72(14) . . ?
C18 C17 S2 109.91(13) . . ?
C24 C17 S2 128.49(15) . . ?
C24 C17 C18 121.57(18) . . ?
N2 C18 C17 114.30(16) . . ?
N2 C18 C27 125.98(16) . . ?
C17 C18 C27 119.72(16) . . ?
N3 C19 S3 113.98(13) . . ?
N3 C19 C33 127.41(16) . . ?
C33 C19 S3 118.36(13) . . ?
C21 C20 S3 109.56(13) . . ?
C39 C20 S3 129.03(14) . . ?
C39 C20 C21 121.30(17) . . ?
N3 C21 C20 114.47(16) . . ?
C40 C21 N3 125.55(16) . . ?
C40 C21 C20 119.91(16) . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24 120.9 . . ?
C25 C24 C17 118.23(17) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.65(17) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.56(19) . . ?
C27 C26 H26 119.2 . . ?
C18 C27 H27 120.9 . . ?
C26 C27 C18 118.23(17) . . ?
C26 C27 H27 120.9 . . ?
O2 C28 C29 119.93(16) . . ?
O2 C28 C33 123.22(16) . . ?
C29 C28 C33 116.81(16) . . ?
C28 C29 C43 120.49(16) . . ?
C30 C29 C28 120.63(16) . . ?
C30 C29 C43 118.88(16) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.60(17) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C46 119.12(16) . . ?
C32 C31 C30 117.02(16) . . ?
C32 C31 C46 123.86(16) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.52(16) . . ?
C33 C32 H32 118.7 . . ?
C28 C33 C19 119.27(16) . . ?
C32 C33 C19 120.62(16) . . ?
C32 C33 C28 119.90(16) . . ?
O3 C34 N17 124.5(2) . . ?
O3 C34 H34 117.7 . . ?
N17 C34 H34 117.7 . . ?
N17 C36 H36A 109.5 . . ?
N17 C36 H36B 109.5 . . ?
N17 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 N4 124.60(18) . . ?
O4 C37 H37 117.7 . . ?
N4 C37 H37 117.7 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C39 H39 121.1 . . ?
C42 C39 C20 117.89(17) . . ?
C42 C39 H39 121.1 . . ?
C21 C40 H40 120.6 . . ?
C41 C40 C21 118.72(17) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.88(17) . . ?
C42 C41 H41 119.6 . . ?
C39 C42 C41 121.29(17) . . ?
C39 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
N5 C43 S4 115.53(14) . . ?
N5 C43 C29 122.63(17) . . ?
C29 C43 S4 121.81(14) . . ?
C45 C44 S4 109.72(14) . . ?
C50 C44 S4 128.59(17) . . ?
C50 C44 C45 121.69(19) . . ?
N5 C45 C44 115.09(17) . . ?
N5 C45 C53 125.48(19) . . ?
C53 C45 C44 119.42(18) . . ?
C31 C46 C54 109.99(15) . . ?
C31 C46 C55 108.69(15) . . ?
C47 C46 C31 111.82(15) . . ?
C47 C46 C54 107.87(15) . . ?
C47 C46 C55 108.73(15) . . ?
C54 C46 C55 109.72(16) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N17 C48 H48A 109.5 . . ?
N17 C48 H48B 109.5 . . ?
N17 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50 121.1 . . ?
C51 C50 C44 117.9(2) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(2) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C45 C53 H53 120.7 . . ?
C52 C53 C45 118.7(2) . . ?
C52 C53 H53 120.7 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 H55A 109.5 . . ?
C46 C55 H55B 109.5 . . ?
C46 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 S5 109.68(14) . . ?
C57 C56 C61 121.71(18) . . ?
C61 C56 S5 128.60(16) . . ?
N6 C57 C56 115.21(16) . . ?
N6 C57 C58 125.41(19) . . ?
C56 C57 C58 119.38(18) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 C57 118.6(2) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.52(18) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.71(19) . . ?
C61 C60 H60 119.6 . . ?
C56 C61 H61 121.0 . . ?
C60 C61 C56 118.1(2) . . ?
C60 C61 H61 121.0 . . ?
N6 C62 S5 114.97(14) . . ?
N6 C62 C63 123.76(17) . . ?
C63 C62 S5 121.26(14) . . ?
C64 C63 C62 119.45(17) . . ?
C68 C63 C62 119.60(16) . . ?
C68 C63 C64 120.88(16) . . ?
O5 C64 C63 120.48(16) . . ?
O5 C64 C65 122.66(16) . . ?
C63 C64 C65 116.86(17) . . ?
C64 C65 C72 120.50(17) . . ?
C66 C65 C64 119.76(16) . . ?
C66 C65 C72 119.72(16) . . ?
C65 C66 H66 118.4 . . ?
C65 C66 C67 123.20(17) . . ?
C67 C66 H66 118.4 . . ?
C66 C67 C75 118.82(16) . . ?
C68 C67 C66 116.97(17) . . ?
C68 C67 C75 124.19(17) . . ?
C63 C68 H68 118.9 . . ?
C67 C68 C63 122.27(17) . . ?
C67 C68 H68 118.9 . . ?
N7 C69 C70 114.43(15) . . ?
C88 C69 N7 125.43(16) . . ?
C88 C69 C70 120.07(16) . . ?
C69 C70 S6 109.60(13) . . ?
C91 C70 S6 129.05(14) . . ?
C91 C70 C69 121.24(17) . . ?
N7 C71 S6 114.03(13) . . ?
N7 C71 C78 127.31(16) . . ?
C78 C71 S6 118.42(13) . . ?
N8 C72 S7 114.18(13) . . ?
N8 C72 C65 126.12(16) . . ?
C65 C72 S7 119.69(14) . . ?
N8 C73 C92 126.17(16) . . ?
C74 C73 N8 114.14(16) . . ?
C74 C73 C92 119.68(16) . . ?
C73 C74 S7 110.05(13) . . ?
C73 C74 C95 121.63(18) . . ?
C95 C74 S7 128.29(15) . . ?
C67 C75 C76 108.52(16) . . ?
C96 C75 C67 110.12(17) . . ?
C96 C75 C76 109.35(18) . . ?
C96 C75 C97 108.75(17) . . ?
C97 C75 C67 111.88(16) . . ?
C97 C75 C76 108.18(17) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O6 C77 C78 123.36(16) . . ?
O6 C77 C82 119.89(15) . . ?
C82 C77 C78 116.72(16) . . ?
C77 C78 C71 119.19(16) . . ?
C79 C78 C71 120.54(15) . . ?
C79 C78 C77 120.06(16) . . ?
C78 C79 H79 118.8 . . ?
C80 C79 C78 122.43(16) . . ?
C80 C79 H79 118.8 . . ?
C79 C80 C81 117.03(16) . . ?
C79 C80 C98 123.77(15) . . ?
C81 C80 C98 119.19(16) . . ?
C80 C81 H81 118.7 . . ?
C82 C81 C80 122.67(17) . . ?
C82 C81 H81 118.7 . . ?
C77 C82 C100 120.45(16) . . ?
C81 C82 C77 120.59(16) . . ?
C81 C82 C100 118.94(16) . . ?
O7 C83 N18 124.6(2) . . ?
O7 C83 H83 117.7 . . ?
N18 C83 H83 117.7 . . ?
N18 C85 H85A 109.5 . . ?
N18 C85 H85B 109.5 . . ?
N18 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O8 C86 N9 124.60(18) . . ?
O8 C86 H86 117.7 . . ?
N9 C86 H86 117.7 . . ?
N9 C87 H87A 120.0 . . ?
N9 C87 H87B 120.0 . . ?
H87A C87 H87B 120.0 . . ?
C69 C88 H88 120.7 . . ?
C89 C88 C69 118.53(17) . . ?
C89 C88 H88 120.7 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 120.97(17) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.3 . . ?
C91 C90 C89 121.31(17) . . ?
C91 C90 H90 119.3 . . ?
C70 C91 H91 121.1 . . ?
C90 C91 C70 117.86(17) . . ?
C90 C91 H91 121.1 . . ?
C73 C92 H92 120.9 . . ?
C93 C92 C73 118.25(18) . . ?
C93 C92 H92 120.9 . . ?
C92 C93 H93 119.1 . . ?
C92 C93 C94 121.77(18) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.56(17) . . ?
C95 C94 H94 119.7 . . ?
C74 C95 H95 121.0 . . ?
C94 C95 C74 118.06(17) . . ?
C94 C95 H95 121.0 . . ?
C75 C96 H96A 109.5 . . ?
C75 C96 H96B 109.5 . . ?
C75 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C75 C97 H97A 109.5 . . ?
C75 C97 H97B 109.5 . . ?
C75 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C80 C98 C105 108.76(14) . . ?
C80 C98 C106 109.93(15) . . ?
C99 C98 C80 111.80(15) . . ?
C99 C98 C105 109.00(15) . . ?
C99 C98 C106 107.87(15) . . ?
C106 C98 C105 109.45(16) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N10 C100 S8 115.41(13) . . ?
N10 C100 C82 122.68(16) . . ?
C82 C100 S8 121.88(14) . . ?
N10 C101 C102 115.10(17) . . ?
N10 C101 C107 125.50(19) . . ?
C107 C101 C102 119.40(18) . . ?
C101 C102 S8 109.62(14) . . ?
C110 C102 S8 128.72(17) . . ?
C110 C102 C101 121.66(19) . . ?
N18 C103 H10A 109.5 . . ?
N18 C103 H10B 109.5 . . ?
N18 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
N9 C104 H10D 109.5 . . ?
N9 C104 H10E 109.5 . . ?
N9 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C98 C105 H10G 109.5 . . ?
C98 C105 H10H 109.5 . . ?
C98 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C98 C106 H10J 109.5 . . ?
C98 C106 H10K 109.5 . . ?
C98 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C101 C107 H107 120.7 . . ?
C108 C107 C101 118.6(2) . . ?
C108 C107 H107 120.7 . . ?
C107 C108 H108 119.4 . . ?
C107 C108 C109 121.3(2) . . ?
C109 C108 H108 119.4 . . ?
C108 C109 H109 119.3 . . ?
C110 C109 C108 121.32(19) . . ?
C110 C109 H109 119.3 . . ?
C102 C110 H110 121.1 . . ?
C109 C110 C102 117.8(2) . . ?
C109 C110 H110 121.1 . . ?
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
Ni1 O1 2.0295(13) . ?
Ni1 O2 2.0044(13) . ?
Ni1 O3 2.0879(13) . ?
Ni1 O4 2.1122(13) . ?
Ni1 N2 2.0873(15) . ?
Ni1 N3 2.0820(15) . ?
Ni2 O5 2.0293(12) . ?
Ni2 O6 2.0048(13) . ?
Ni2 O7 2.0888(13) . ?
Ni2 O8 2.1105(13) . ?
Ni2 N7 2.0820(15) . ?
Ni2 N8 2.0891(15) . ?
S1 C1 1.7322(19) . ?
S1 C7 1.7631(19) . ?
S2 C16 1.7596(18) . ?
S2 C17 1.7373(19) . ?
S3 C19 1.7619(18) . ?
S3 C20 1.7338(18) . ?
S4 C43 1.7628(18) . ?
S4 C44 1.7331(19) . ?
S5 C56 1.7350(18) . ?
S5 C62 1.7621(19) . ?
S6 C70 1.7320(18) . ?
S6 C71 1.7597(17) . ?
S7 C72 1.7595(18) . ?
S7 C74 1.7372(19) . ?
S8 C100 1.7642(18) . ?
S8 C102 1.732(2) . ?
O1 C13 1.300(2) . ?
O2 C28 1.297(2) . ?
O3 C34 1.238(2) . ?
O4 C37 1.244(2) . ?
O5 C64 1.299(2) . ?
O6 C77 1.295(2) . ?
O7 C83 1.235(2) . ?
O8 C86 1.243(2) . ?
N1 C6 1.391(2) . ?
N1 C7 1.309(2) . ?
N2 C16 1.312(2) . ?
N2 C18 1.397(2) . ?
N3 C19 1.315(2) . ?
N3 C21 1.398(2) . ?
N4 C37 1.324(2) . ?
N4 C38 1.448(3) . ?
N4 C49 1.453(3) . ?
N5 C43 1.305(2) . ?
N5 C45 1.385(2) . ?
N6 C57 1.392(2) . ?
N6 C62 1.311(2) . ?
N7 C69 1.397(2) . ?
N7 C71 1.318(2) . ?
N8 C72 1.312(2) . ?
N8 C73 1.397(2) . ?
N9 C86 1.327(2) . ?
N9 C87 1.448(3) . ?
N9 C104 1.452(3) . ?
N10 C100 1.304(2) . ?
N10 C101 1.386(2) . ?
N17 C34 1.315(3) . ?
N17 C36 1.434(3) . ?
N17 C48 1.457(3) . ?
N18 C83 1.315(3) . ?
N18 C85 1.435(3) . ?
N18 C103 1.461(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C7 C8 1.465(2) . ?
C8 C9 1.396(3) . ?
C8 C13 1.424(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.399(3) . ?
C10 C14 1.536(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 C13 1.432(2) . ?
C12 C16 1.460(3) . ?
C14 C15 1.529(3) . ?
C14 C22 1.541(3) . ?
C14 C23 1.527(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.399(3) . ?
C17 C24 1.396(2) . ?
C18 C27 1.402(3) . ?
C19 C33 1.453(3) . ?
C20 C21 1.407(2) . ?
C20 C39 1.395(3) . ?
C21 C40 1.395(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(3) . ?
C28 C33 1.432(2) . ?
C29 C30 1.388(3) . ?
C29 C43 1.465(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(2) . ?
C31 C32 1.389(3) . ?
C31 C46 1.533(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(3) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C42 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(3) . ?
C42 H42 0.9500 . ?
C44 C45 1.406(3) . ?
C44 C50 1.393(3) . ?
C45 C53 1.398(3) . ?
C46 C47 1.529(2) . ?
C46 C54 1.533(3) . ?
C46 C55 1.542(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.376(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(3) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.398(3) . ?
C56 C61 1.399(3) . ?
C57 C58 1.406(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.465(2) . ?
C63 C64 1.425(2) . ?
C63 C68 1.395(3) . ?
C64 C65 1.434(2) . ?
C65 C66 1.392(3) . ?
C65 C72 1.459(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(3) . ?
C67 C68 1.391(3) . ?
C67 C75 1.539(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.408(2) . ?
C69 C88 1.397(3) . ?
C70 C91 1.397(3) . ?
C71 C78 1.454(2) . ?
C73 C74 1.397(2) . ?
C73 C92 1.402(3) . ?
C74 C95 1.399(2) . ?
C75 C76 1.540(3) . ?
C75 C96 1.528(3) . ?
C75 C97 1.533(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.432(2) . ?
C77 C82 1.423(3) . ?
C78 C79 1.404(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.389(3) . ?
C80 C81 1.398(2) . ?
C80 C98 1.532(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(3) . ?
C82 C100 1.464(2) . ?
C83 H83 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9500 . ?
C87 H87B 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.384(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.402(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.382(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.383(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.395(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(3) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.531(2) . ?
C98 C105 1.540(3) . ?
C98 C106 1.537(3) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 C102 1.408(3) . ?
C101 C107 1.400(3) . ?
C102 C110 1.396(3) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H107 0.9500 . ?
C107 C108 1.382(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.395(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.377(3) . ?
C110 H110 0.9500 . ?
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 C13 C8 134.46(14) . . . . ?
Ni1 O1 C13 C12 -45.4(2) . . . . ?
Ni1 O2 C28 C29 150.36(13) . . . . ?
Ni1 O2 C28 C33 -31.9(2) . . . . ?
Ni1 O3 C34 N17 -168.59(15) . . . . ?
Ni1 O4 C37 N4 174.24(14) . . . . ?
Ni1 N2 C16 S2 -167.35(8) . . . . ?
Ni1 N2 C16 C12 11.5(2) . . . . ?
Ni1 N2 C18 C17 164.40(12) . . . . ?
Ni1 N2 C18 C27 -16.6(3) . . . . ?
Ni1 N3 C19 S3 -179.98(7) . . . . ?
Ni1 N3 C19 C33 5.9(2) . . . . ?
Ni1 N3 C21 C20 -179.34(11) . . . . ?
Ni1 N3 C21 C40 -2.4(2) . . . . ?
Ni2 O5 C64 C63 -134.21(14) . . . . ?
Ni2 O5 C64 C65 45.3(2) . . . . ?
Ni2 O6 C77 C78 31.6(2) . . . . ?
Ni2 O6 C77 C82 -150.38(13) . . . . ?
Ni2 O7 C83 N18 168.57(15) . . . . ?
Ni2 O8 C86 N9 -174.38(14) . . . . ?
Ni2 N7 C69 C70 179.35(11) . . . . ?
Ni2 N7 C69 C88 2.5(2) . . . . ?
Ni2 N7 C71 S6 179.91(7) . . . . ?
Ni2 N7 C71 C78 -5.8(2) . . . . ?
Ni2 N8 C72 S7 167.39(8) . . . . ?
Ni2 N8 C72 C65 -11.6(2) . . . . ?
Ni2 N8 C73 C74 -164.34(12) . . . . ?
Ni2 N8 C73 C92 16.7(3) . . . . ?
S1 C1 C2 C3 -178.92(16) . . . . ?
S1 C1 C6 N1 -0.2(2) . . . . ?
S1 C1 C6 C5 179.72(14) . . . . ?
S1 C7 C8 C9 -179.66(14) . . . . ?
S1 C7 C8 C13 3.7(2) . . . . ?
S2 C17 C18 N2 3.12(19) . . . . ?
S2 C17 C18 C27 -175.92(14) . . . . ?
S2 C17 C24 C25 177.12(15) . . . . ?
S3 C19 C33 C28 -150.22(14) . . . . ?
S3 C19 C33 C32 24.6(2) . . . . ?
S3 C20 C21 N3 -0.55(18) . . . . ?
S3 C20 C21 C40 -177.69(13) . . . . ?
S3 C20 C39 C42 176.48(14) . . . . ?
S4 C44 C45 N5 2.1(2) . . . . ?
S4 C44 C45 C53 -178.54(16) . . . . ?
S4 C44 C50 C51 178.40(17) . . . . ?
S5 C56 C57 N6 0.4(2) . . . . ?
S5 C56 C57 C58 -179.56(15) . . . . ?
S5 C56 C61 C60 178.80(16) . . . . ?
S5 C62 C63 C64 -3.4(2) . . . . ?
S5 C62 C63 C68 179.55(14) . . . . ?
S6 C70 C91 C90 -176.48(14) . . . . ?
S6 C71 C78 C77 150.19(14) . . . . ?
S6 C71 C78 C79 -24.4(2) . . . . ?
S7 C74 C95 C94 -176.99(15) . . . . ?
S8 C102 C110 C109 -178.24(17) . . . . ?
O2 C28 C29 C30 -175.24(17) . . . . ?
O2 C28 C29 C43 3.6(3) . . . . ?
O2 C28 C33 C19 -10.3(3) . . . . ?
O2 C28 C33 C32 174.84(16) . . . . ?
O5 C64 C65 C66 -178.21(17) . . . . ?
O5 C64 C65 C72 0.3(3) . . . . ?
O6 C77 C78 C71 10.6(3) . . . . ?
O6 C77 C78 C79 -174.74(16) . . . . ?
O6 C77 C82 C81 174.94(17) . . . . ?
O6 C77 C82 C100 -3.8(3) . . . . ?
N1 C7 C8 C9 0.7(3) . . . . ?
N1 C7 C8 C13 -175.93(17) . . . . ?
N2 C18 C27 C26 179.05(17) . . . . ?
N3 C19 C33 C28 23.7(3) . . . . ?
N3 C19 C33 C32 -161.52(17) . . . . ?
N3 C21 C40 C41 -176.52(16) . . . . ?
N5 C45 C53 C52 179.2(2) . . . . ?
N6 C57 C58 C59 -179.42(18) . . . . ?
N6 C62 C63 C64 176.04(17) . . . . ?
N6 C62 C63 C68 -1.0(3) . . . . ?
N7 C69 C70 S6 0.63(18) . . . . ?
N7 C69 C70 C91 -175.94(15) . . . . ?
N7 C69 C88 C89 176.67(16) . . . . ?
N7 C71 C78 C77 -23.8(3) . . . . ?
N7 C71 C78 C79 161.53(17) . . . . ?
N8 C73 C74 S7 -3.2(2) . . . . ?
N8 C73 C74 C95 178.74(16) . . . . ?
N8 C73 C92 C93 -179.16(17) . . . . ?
N10 C101 C102 S8 -2.0(2) . . . . ?
N10 C101 C102 C110 177.98(18) . . . . ?
N10 C101 C107 C108 -179.4(2) . . . . ?
C1 S1 C7 N1 0.55(15) . . . . ?
C1 S1 C7 C8 -179.15(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C1 C6 N1 -179.36(17) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 N1 179.24(18) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C6 N1 C7 S1 -0.8(2) . . . . ?
C6 N1 C7 C8 178.94(16) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C7 S1 C1 C2 178.91(19) . . . . ?
C7 S1 C1 C6 -0.18(14) . . . . ?
C7 N1 C6 C1 0.6(2) . . . . ?
C7 N1 C6 C5 -179.31(18) . . . . ?
C7 C8 C9 C10 -178.62(17) . . . . ?
C7 C8 C13 O1 -0.3(3) . . . . ?
C7 C8 C13 C12 179.49(16) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C14 177.70(18) . . . . ?
C9 C8 C13 O1 -176.90(16) . . . . ?
C9 C8 C13 C12 2.9(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C9 C10 C14 C15 -0.1(3) . . . . ?
C9 C10 C14 C22 -119.4(2) . . . . ?
C9 C10 C14 C23 120.9(2) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C10 C11 C12 C16 177.79(17) . . . . ?
C11 C10 C14 C15 177.90(18) . . . . ?
C11 C10 C14 C22 58.5(2) . . . . ?
C11 C10 C14 C23 -61.1(2) . . . . ?
C11 C12 C13 O1 178.27(17) . . . . ?
C11 C12 C13 C8 -1.5(3) . . . . ?
C11 C12 C16 S2 19.0(2) . . . . ?
C11 C12 C16 N2 -159.77(18) . . . . ?
C13 C8 C9 C10 -2.1(3) . . . . ?
C13 C12 C16 S2 -162.41(14) . . . . ?
C13 C12 C16 N2 18.8(3) . . . . ?
C14 C10 C11 C12 -176.37(18) . . . . ?
C16 S2 C17 C18 -2.30(14) . . . . ?
C16 S2 C17 C24 179.50(18) . . . . ?
C16 N2 C18 C17 -2.4(2) . . . . ?
C16 N2 C18 C27 176.60(17) . . . . ?
C16 C12 C13 O1 -0.3(3) . . . . ?
C16 C12 C13 C8 179.87(16) . . . . ?
C17 S2 C16 N2 1.08(15) . . . . ?
C17 S2 C16 C12 -177.84(15) . . . . ?
C17 C18 C27 C26 -2.0(3) . . . . ?
C17 C24 C25 C26 -1.0(3) . . . . ?
C18 N2 C16 S2 0.49(19) . . . . ?
C18 N2 C16 C12 179.33(17) . . . . ?
C18 C17 C24 C25 -0.9(3) . . . . ?
C19 S3 C20 C21 0.78(13) . . . . ?
C19 S3 C20 C39 -175.33(17) . . . . ?
C19 N3 C21 C20 -0.1(2) . . . . ?
C19 N3 C21 C40 176.82(16) . . . . ?
C20 S3 C19 N3 -0.92(14) . . . . ?
C20 S3 C19 C33 173.77(14) . . . . ?
C20 C21 C40 C41 0.3(2) . . . . ?
C20 C39 C42 C41 0.6(3) . . . . ?
C21 N3 C19 S3 0.76(18) . . . . ?
C21 N3 C19 C33 -173.36(16) . . . . ?
C21 C20 C39 C42 0.8(3) . . . . ?
C21 C40 C41 C42 1.1(3) . . . . ?
C24 C17 C18 N2 -178.54(16) . . . . ?
C24 C17 C18 C27 2.4(3) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C25 C26 C27 C18 0.2(3) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C28 C29 C43 S4 -8.6(2) . . . . ?
C28 C29 C43 N5 173.51(17) . . . . ?
C29 C28 C33 C19 167.51(16) . . . . ?
C29 C28 C33 C32 -7.3(3) . . . . ?
C29 C30 C31 C32 -4.1(3) . . . . ?
C29 C30 C31 C46 176.60(17) . . . . ?
C30 C29 C43 S4 170.26(14) . . . . ?
C30 C29 C43 N5 -7.6(3) . . . . ?
C30 C31 C32 C33 3.5(3) . . . . ?
C30 C31 C46 C47 -175.46(17) . . . . ?
C30 C31 C46 C54 -55.6(2) . . . . ?
C30 C31 C46 C55 64.5(2) . . . . ?
C31 C32 C33 C19 -172.53(17) . . . . ?
C31 C32 C33 C28 2.2(3) . . . . ?
C32 C31 C46 C47 5.3(2) . . . . ?
C32 C31 C46 C54 125.10(19) . . . . ?
C32 C31 C46 C55 -114.76(19) . . . . ?
C33 C28 C29 C30 6.9(3) . . . . ?
C33 C28 C29 C43 -174.29(16) . . . . ?
C36 N17 C34 O3 1.5(4) . . . . ?
C38 N4 C37 O4 0.4(3) . . . . ?
C39 C20 C21 N3 175.92(15) . . . . ?
C39 C20 C21 C40 -1.2(2) . . . . ?
C40 C41 C42 C39 -1.6(3) . . . . ?
C43 S4 C44 C45 -2.06(15) . . . . ?
C43 S4 C44 C50 178.0(2) . . . . ?
C43 N5 C45 C44 -0.8(2) . . . . ?
C43 N5 C45 C53 179.87(19) . . . . ?
C43 C29 C30 C31 179.93(17) . . . . ?
C44 S4 C43 N5 1.76(16) . . . . ?
C44 S4 C43 C29 -176.25(16) . . . . ?
C44 C45 C53 C52 -0.1(3) . . . . ?
C44 C50 C51 C52 0.4(3) . . . . ?
C45 N5 C43 S4 -0.9(2) . . . . ?
C45 N5 C43 C29 177.14(17) . . . . ?
C45 C44 C50 C51 -1.5(3) . . . . ?
C46 C31 C32 C33 -177.20(17) . . . . ?
C48 N17 C34 O3 -176.2(2) . . . . ?
C49 N4 C37 O4 175.62(18) . . . . ?
C50 C44 C45 N5 -177.93(18) . . . . ?
C50 C44 C45 C53 1.4(3) . . . . ?
C50 C51 C52 C53 0.9(4) . . . . ?
C51 C52 C53 C45 -1.0(3) . . . . ?
C56 S5 C62 N6 -0.39(15) . . . . ?
C56 S5 C62 C63 179.10(15) . . . . ?
C56 C57 C58 C59 0.6(3) . . . . ?
C57 N6 C62 S5 0.7(2) . . . . ?
C57 N6 C62 C63 -178.79(16) . . . . ?
C57 C56 C61 C60 0.2(3) . . . . ?
C57 C58 C59 C60 0.1(3) . . . . ?
C58 C59 C60 C61 -0.6(3) . . . . ?
C59 C60 C61 C56 0.5(3) . . . . ?
C61 C56 C57 N6 179.27(17) . . . . ?
C61 C56 C57 C58 -0.7(3) . . . . ?
C62 S5 C56 C57 -0.03(14) . . . . ?
C62 S5 C56 C61 -178.78(19) . . . . ?
C62 N6 C57 C56 -0.7(2) . . . . ?
C62 N6 C57 C58 179.26(18) . . . . ?
C62 C63 C64 O5 0.0(3) . . . . ?
C62 C63 C64 C65 -179.59(16) . . . . ?
C62 C63 C68 C67 178.66(17) . . . . ?
C63 C64 C65 C66 1.4(3) . . . . ?
C63 C64 C65 C72 179.90(16) . . . . ?
C64 C63 C68 C67 1.7(3) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C64 C65 C72 S7 162.37(14) . . . . ?
C64 C65 C72 N8 -18.7(3) . . . . ?
C65 C66 C67 C68 -1.9(3) . . . . ?
C65 C66 C67 C75 176.35(17) . . . . ?
C66 C65 C72 S7 -19.1(2) . . . . ?
C66 C65 C72 N8 159.80(18) . . . . ?
C66 C67 C68 C63 0.6(3) . . . . ?
C66 C67 C75 C76 -58.6(2) . . . . ?
C66 C67 C75 C96 61.1(2) . . . . ?
C66 C67 C75 C97 -177.86(18) . . . . ?
C68 C63 C64 O5 176.98(16) . . . . ?
C68 C63 C64 C65 -2.6(3) . . . . ?
C68 C67 C75 C76 119.5(2) . . . . ?
C68 C67 C75 C96 -120.8(2) . . . . ?
C68 C67 C75 C97 0.2(3) . . . . ?
C69 N7 C71 S6 -0.77(18) . . . . ?
C69 N7 C71 C78 173.48(16) . . . . ?
C69 C70 C91 C90 -0.6(2) . . . . ?
C69 C88 C89 C90 -1.5(3) . . . . ?
C70 S6 C71 N7 0.96(14) . . . . ?
C70 S6 C71 C78 -173.84(14) . . . . ?
C70 C69 C88 C89 -0.1(2) . . . . ?
C71 S6 C70 C69 -0.85(13) . . . . ?
C71 S6 C70 C91 175.37(17) . . . . ?
C71 N7 C69 C70 0.1(2) . . . . ?
C71 N7 C69 C88 -176.80(16) . . . . ?
C71 C78 C79 C80 172.46(17) . . . . ?
C72 S7 C74 C73 2.44(14) . . . . ?
C72 S7 C74 C95 -179.70(18) . . . . ?
C72 N8 C73 C74 2.4(2) . . . . ?
C72 N8 C73 C92 -176.55(18) . . . . ?
C72 C65 C66 C67 -177.66(17) . . . . ?
C73 N8 C72 S7 -0.4(2) . . . . ?
C73 N8 C72 C65 -179.34(17) . . . . ?
C73 C74 C95 C94 0.7(3) . . . . ?
C73 C92 C93 C94 -0.2(3) . . . . ?
C74 S7 C72 N8 -1.22(15) . . . . ?
C74 S7 C72 C65 177.80(15) . . . . ?
C74 C73 C92 C93 2.0(3) . . . . ?
C75 C67 C68 C63 -177.53(17) . . . . ?
C77 C78 C79 C80 -2.1(3) . . . . ?
C77 C82 C100 S8 8.7(2) . . . . ?
C77 C82 C100 N10 -173.57(17) . . . . ?
C78 C77 C82 C81 -6.9(3) . . . . ?
C78 C77 C82 C100 174.34(16) . . . . ?
C78 C79 C80 C81 -3.4(3) . . . . ?
C78 C79 C80 C98 177.30(17) . . . . ?
C79 C80 C81 C82 3.8(3) . . . . ?
C79 C80 C98 C99 -5.5(3) . . . . ?
C79 C80 C98 C105 114.87(19) . . . . ?
C79 C80 C98 C106 -125.31(19) . . . . ?
C80 C81 C82 C77 1.5(3) . . . . ?
C80 C81 C82 C100 -179.72(17) . . . . ?
C81 C80 C98 C99 175.19(17) . . . . ?
C81 C80 C98 C105 -64.4(2) . . . . ?
C81 C80 C98 C106 55.4(2) . . . . ?
C81 C82 C100 S8 -170.07(14) . . . . ?
C81 C82 C100 N10 7.7(3) . . . . ?
C82 C77 C78 C71 -167.46(16) . . . . ?
C82 C77 C78 C79 7.2(3) . . . . ?
C85 N18 C83 O7 -1.9(4) . . . . ?
C87 N9 C86 O8 -0.4(3) . . . . ?
C88 C69 C70 S6 177.69(13) . . . . ?
C88 C69 C70 C91 1.1(2) . . . . ?
C88 C89 C90 C91 2.0(3) . . . . ?
C89 C90 C91 C70 -0.9(3) . . . . ?
C92 C73 C74 S7 175.77(14) . . . . ?
C92 C73 C74 C95 -2.3(3) . . . . ?
C92 C93 C94 C95 -1.5(3) . . . . ?
C93 C94 C95 C74 1.2(3) . . . . ?
C98 C80 C81 C82 -176.93(17) . . . . ?
C100 S8 C102 C101 2.00(15) . . . . ?
C100 S8 C102 C110 -178.0(2) . . . . ?
C100 N10 C101 C102 0.8(2) . . . . ?
C100 N10 C101 C107 -179.67(19) . . . . ?
C101 N10 C100 S8 0.9(2) . . . . ?
C101 N10 C100 C82 -177.02(17) . . . . ?
C101 C102 C110 C109 1.7(3) . . . . ?
C101 C107 C108 C109 1.1(4) . . . . ?
C102 S8 C100 N10 -1.73(16) . . . . ?
C102 S8 C100 C82 176.17(16) . . . . ?
C102 C101 C107 C108 0.1(3) . . . . ?
C103 N18 C83 O7 176.3(2) . . . . ?
C104 N9 C86 O8 -175.69(18) . . . . ?
C107 C101 C102 S8 178.38(16) . . . . ?
C107 C101 C102 C110 -1.6(3) . . . . ?
C107 C108 C109 C110 -1.0(4) . . . . ?
C108 C109 C110 C102 -0.5(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 0.385 0.000 0.500 427.4 101.8 ?
2 -0.029 0.112 0.278 22.0 3.7 ?
3 -0.477 0.500 0.000 428.2 115.0 ?
4 0.021 0.390 0.775 18.9 2.7 ?
5 -0.021 0.610 0.225 18.9 2.7 ?
6 0.029 0.888 0.722 22.0 3.6 ?
