#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:38:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231502.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_7231502
loop_
_publ_author_name
'Lian, Zhaoxun'
'Zhao, Ning'
'Liu, Ping'
'An, Caixia'
'Wang, Airong'
'Yang, Fengxia'
_publ_section_title
;
 Crystal structures and investigation of the third-order nonlinear optical
 properties of four coordination polymers by using the Z-scan technique
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5833
_journal_paper_doi               10.1039/C8CE01283K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C42 H36 N8 Ni O6 S, 4(H2 O)'
_chemical_formula_sum            'C42 H44 N8 Ni O10 S'
_chemical_formula_weight         911.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.688(4)
_cell_angle_beta                 90.416(4)
_cell_angle_gamma                94.180(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1354(17)
_cell_length_b                   16.294(3)
_cell_length_c                   16.793(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2102.0(7)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11739
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.477
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0527
_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)+(0.0621P)²+0.1818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5570
_reflns_number_total             8134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01283k2.cif
_cod_data_source_block           29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231500--7231503.cif.
;
_cod_database_code               7231502
_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 O(H,H) groups
2. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5) O10(0.5) H10A(0.5) H10B(0.5)
3.a Riding coordinates:
 O10(H10A,H10B), O11(H11C,H11D)
3.b Free rotating group:
 O8(H8A,H8B), O7(H7A,H7B), O9(H9A,H9B)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C25(H25A,H25B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41)
;
_shelx_shelxl_version_number     2014/7
_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_occupancy
Ni1 Ni 0.47672(5) 0.75436(2) 0.25580(2) 0.02918(13) Uani 1 1 d . .
S1 S 0.74105(14) 0.93983(6) -0.14565(6) 0.0520(3) Uani 1 1 d . .
O2 O 0.6120(3) 0.83082(14) 0.19899(13) 0.0372(5) Uani 1 1 d . .
O1 O 0.3644(3) 0.78762(14) 0.14247(14) 0.0410(6) Uani 1 1 d . .
O6 O 0.6048(4) 0.94155(19) -0.19897(16) 0.0695(9) Uani 1 1 d . .
O5 O 0.8557(4) 1.01552(16) -0.11450(18) 0.0680(8) Uani 1 1 d . .
O4 O 1.0565(4) 0.57540(19) -0.3823(2) 0.0792(10) Uani 1 1 d . .
O3 O 1.2832(4) 0.6492(2) -0.3140(2) 0.0934(12) Uani 1 1 d . .
O8 O 0.0473(6) 0.8376(3) 0.1705(3) 0.0437(12) Uani 0.5 1 d . P
H8A H -0.0192 0.7924 0.1535 0.066 Uiso 0.5 1 d G P
H8B H 0.1425 0.8232 0.1793 0.066 Uiso 0.5 1 d G P
N1 N 0.6706(3) 0.75204(16) 0.33480(16) 0.0317(6) Uani 1 1 d . .
N2 N 0.8383(3) 0.75747(15) 0.43978(15) 0.0286(6) Uani 1 1 d . .
N3 N 0.6909(3) 1.00308(16) 0.60535(17) 0.0356(6) Uani 1 1 d . .
N4 N 0.6063(3) 1.13408(16) 0.66007(16) 0.0323(6) Uani 1 1 d . .
N5 N 0.2911(3) 0.67788(16) 0.28724(17) 0.0344(6) Uani 1 1 d . .
N6 N 0.0660(3) 0.59015(17) 0.26794(17) 0.0376(7) Uani 1 1 d . .
N7 N -0.3731(3) 0.51089(18) 0.10888(19) 0.0421(7) Uani 1 1 d . .
N8 N -0.4479(3) 0.64368(17) 0.16377(17) 0.0357(7) Uani 1 1 d . .
C1 C 0.6846(4) 0.7371(2) 0.4069(2) 0.0352(8) Uani 1 1 d . .
H1 H 0.5982 0.7150 0.4319 0.042 Uiso 1 1 calc R .
C2 C 0.8246(4) 0.7827(2) 0.3212(2) 0.0417(9) Uani 1 1 d . .
H2 H 0.8537 0.7986 0.2744 0.050 Uiso 1 1 calc R .
C3 C 0.9281(4) 0.7865(2) 0.3850(2) 0.0422(9) Uani 1 1 d . .
H3 H 1.0396 0.8053 0.3907 0.051 Uiso 1 1 calc R .
C4 C 0.8947(4) 0.75124(19) 0.52081(19) 0.0323(7) Uani 1 1 d . .
H4A H 0.9621 0.7024 0.5106 0.039 Uiso 1 1 calc R .
H4B H 0.7997 0.7403 0.5516 0.039 Uiso 1 1 calc R .
C5 C 0.9934(4) 0.8329(2) 0.57374(19) 0.0298(7) Uani 1 1 d . .
C6 C 0.9225(4) 0.9115(2) 0.60846(19) 0.0331(7) Uani 1 1 d . .
C7 C 1.0206(5) 0.9838(2) 0.6571(2) 0.0438(9) Uani 1 1 d . .
H7 H 0.9744 1.0366 0.6795 0.053 Uiso 1 1 calc R .
C8 C 1.1859(5) 0.9784(3) 0.6727(2) 0.0496(10) Uani 1 1 d . .
H8 H 1.2502 1.0272 0.7055 0.060 Uiso 1 1 calc R .
C9 C 1.2545(5) 0.9009(3) 0.6397(2) 0.0477(9) Uani 1 1 d . .
H9 H 1.3651 0.8965 0.6509 0.057 Uiso 1 1 calc R .
C10 C 1.1593(4) 0.8296(2) 0.5902(2) 0.0383(8) Uani 1 1 d . .
H10 H 1.2076 0.7775 0.5669 0.046 Uiso 1 1 calc R .
C11 C 0.7397(4) 0.9167(2) 0.5976(2) 0.0398(8) Uani 1 1 d . .
H11A H 0.7031 0.8774 0.5426 0.048 Uiso 1 1 calc R .
H11B H 0.6830 0.8965 0.6393 0.048 Uiso 1 1 calc R .
C12 C 0.6980(4) 1.0415(2) 0.5438(2) 0.0421(9) Uani 1 1 d . .
H12 H 0.7324 1.0171 0.4892 0.051 Uiso 1 1 calc R .
C13 C 0.6457(4) 1.1211(2) 0.5774(2) 0.0376(8) Uani 1 1 d . .
H13 H 0.6374 1.1615 0.5493 0.045 Uiso 1 1 calc R .
C14 C 0.6357(4) 1.0612(2) 0.6739(2) 0.0363(8) Uani 1 1 d . .
H14 H 0.6200 1.0513 0.7250 0.044 Uiso 1 1 calc R .
C15 C 0.1628(4) 0.6419(2) 0.2369(2) 0.0374(8) Uani 1 1 d . .
H15 H 0.1418 0.6511 0.1860 0.045 Uiso 1 1 calc R .
C16 C 0.2733(4) 0.6465(2) 0.3536(2) 0.0425(9) Uani 1 1 d . .
H16 H 0.3461 0.6605 0.3998 0.051 Uiso 1 1 calc R .
C17 C 0.1359(4) 0.5926(2) 0.3424(2) 0.0436(9) Uani 1 1 d . .
H17 H 0.0966 0.5629 0.3783 0.052 Uiso 1 1 calc R .
C18 C -0.0808(4) 0.5365(2) 0.2261(2) 0.0478(9) Uani 1 1 d . .
H18A H -0.1453 0.5701 0.2009 0.057 Uiso 1 1 calc R .
H18B H -0.1477 0.5216 0.2678 0.057 Uiso 1 1 calc R .
C19 C -0.0417(4) 0.4536(2) 0.1586(2) 0.0365(8) Uani 1 1 d . .
C20 C -0.1622(4) 0.4040(2) 0.0990(2) 0.0399(8) Uani 1 1 d . .
C21 C -0.1181(5) 0.3313(2) 0.0363(2) 0.0513(10) Uani 1 1 d . .
H21 H -0.1958 0.3006 -0.0054 0.062 Uiso 1 1 calc R .
C22 C 0.0382(5) 0.3030(3) 0.0340(3) 0.0589(11) Uani 1 1 d . .
H22 H 0.0646 0.2531 -0.0080 0.071 Uiso 1 1 calc R .
C23 C 0.1530(5) 0.3488(2) 0.0938(3) 0.0548(11) Uani 1 1 d . .
H23 H 0.2576 0.3294 0.0938 0.066 Uiso 1 1 calc R .
C24 C 0.1152(5) 0.4236(2) 0.1541(2) 0.0483(9) Uani 1 1 d . .
H24 H 0.1967 0.4553 0.1933 0.058 Uiso 1 1 calc R .
C25 C -0.3417(5) 0.4216(2) 0.1028(3) 0.0540(11) Uani 1 1 d . .
H25A H -0.3991 0.3821 0.0528 0.065 Uiso 1 1 calc R .
H25B H -0.3879 0.4090 0.1511 0.065 Uiso 1 1 calc R .
C26 C -0.4539(4) 0.5653(2) 0.1700(2) 0.0392(8) Uani 1 1 d . .
H26 H -0.5080 0.5494 0.2121 0.047 Uiso 1 1 calc R .
C27 C -0.3576(5) 0.6375(2) 0.0936(2) 0.0517(10) Uani 1 1 d . .
H27 H -0.3320 0.6830 0.0725 0.062 Uiso 1 1 calc R .
C28 C -0.3117(5) 0.5565(3) 0.0597(2) 0.0545(11) Uani 1 1 d . .
H28 H -0.2500 0.5359 0.0120 0.065 Uiso 1 1 calc R .
C29 C 0.5044(4) 0.8251(2) 0.1427(2) 0.0337(8) Uani 1 1 d . .
C30 C 0.5540(4) 0.86052(19) 0.07401(19) 0.0317(7) Uani 1 1 d . .
C31 C 0.4464(5) 0.8567(2) 0.0087(2) 0.0441(9) Uani 1 1 d . .
H31 H 0.3366 0.8366 0.0095 0.053 Uiso 1 1 calc R .
C32 C 0.5021(5) 0.8829(2) -0.0584(2) 0.0488(10) Uani 1 1 d . .
H32 H 0.4300 0.8800 -0.1026 0.059 Uiso 1 1 calc R .
C33 C 0.6633(5) 0.9130(2) -0.0586(2) 0.0381(8) Uani 1 1 d . .
C34 C 0.7707(5) 0.9204(2) 0.0074(2) 0.0449(9) Uani 1 1 d . .
H34 H 0.8793 0.9428 0.0075 0.054 Uiso 1 1 calc R .
C35 C 0.7152(5) 0.8943(2) 0.0733(2) 0.0420(9) Uani 1 1 d . .
H35 H 0.7870 0.8995 0.1183 0.050 Uiso 1 1 calc R .
C36 C 0.8541(5) 0.8505(2) -0.1973(2) 0.0460(9) Uani 1 1 d . .
C37 C 0.7717(5) 0.7746(3) -0.2475(2) 0.0521(10) Uani 1 1 d . .
H37 H 0.6575 0.7701 -0.2539 0.062 Uiso 1 1 calc R .
C38 C 0.8614(5) 0.7051(2) -0.2885(2) 0.0503(10) Uani 1 1 d . .
H38 H 0.8071 0.6534 -0.3224 0.060 Uiso 1 1 calc R .
C39 C 1.0311(5) 0.7122(2) -0.2792(2) 0.0477(9) Uani 1 1 d . .
C40 C 1.1098(5) 0.7886(3) -0.2273(2) 0.0563(11) Uani 1 1 d . .
H40 H 1.2239 0.7933 -0.2197 0.068 Uiso 1 1 calc R .
C41 C 1.0214(6) 0.8578(3) -0.1864(2) 0.0562(11) Uani 1 1 d . .
H41 H 1.0753 0.9092 -0.1516 0.067 Uiso 1 1 calc R .
C42 C 1.1319(6) 0.6391(3) -0.3292(3) 0.0621(12) Uani 1 1 d . .
O7 O 1.2220(5) 0.4667(2) -0.5108(3) 0.1032(13) Uani 1 1 d . .
H7A H 1.1668 0.4971 -0.4707 0.155 Uiso 1 1 d G .
H7B H 1.2592 0.4979 -0.5397 0.155 Uiso 1 1 d G .
O10 O 0.5028(9) 0.5676(4) 0.4693(4) 0.091(2) Uani 0.5 1 d . P
H10A H 0.5388 0.5315 0.4256 0.136 Uiso 0.5 1 d R P
H10B H 0.4691 0.5411 0.5029 0.136 Uiso 0.5 1 d R P
O11 O 0.4938(5) 0.6857(5) 0.5619(4) 0.215(4) Uani 1 1 d . .
H11C H 0.4808 0.7016 0.6147 0.323 Uiso 1 1 d R .
H11D H 0.5207 0.7300 0.5472 0.323 Uiso 1 1 d R .
O9 O 0.4944(7) 0.4660(3) 0.3089(3) 0.1339(17) Uani 1 1 d . .
H9A H 0.4867 0.4563 0.2561 0.201 Uiso 1 1 d G .
H9B H 0.5754 0.4410 0.3201 0.201 Uiso 1 1 d G .
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
O2 Ni1 O1 59.30(9) . .
O2 Ni1 N1 93.48(10) . .
O2 Ni1 N4 89.13(10) . 2_676
O2 Ni1 N5 163.60(10) . .
O2 Ni1 N8 89.03(10) . 1_655
N1 Ni1 O1 152.43(10) . .
N1 Ni1 N4 93.16(10) . 2_676
N1 Ni1 N5 102.88(11) . .
N1 Ni1 N8 90.61(10) . 1_655
N4 Ni1 O1 90.89(9) 2_676 .
N4 Ni1 N8 175.90(10) 2_676 1_655
N5 Ni1 O1 104.30(10) . .
N5 Ni1 N4 91.15(10) . 2_676
N5 Ni1 N8 89.58(11) . 1_655
N8 Ni1 O1 85.02(9) 1_655 .
O6 S1 O5 119.44(18) . .
O6 S1 C33 108.16(19) . .
O6 S1 C36 108.84(18) . .
O5 S1 C33 108.12(17) . .
O5 S1 C36 108.00(19) . .
C33 S1 C36 103.07(16) . .
C29 O2 Ni1 95.7(2) . .
C29 O1 Ni1 83.45(19) . .
H8A O8 H8B 109.4 . .
C1 N1 Ni1 135.2(2) . .
C1 N1 C2 104.9(3) . .
C2 N1 Ni1 119.3(2) . .
C1 N2 C3 106.7(3) . .
C1 N2 C4 125.8(3) . .
C3 N2 C4 127.5(3) . .
C12 N3 C11 126.1(3) . .
C14 N3 C11 127.2(3) . .
C14 N3 C12 106.7(3) . .
C13 N4 Ni1 126.9(2) . 2_676
C14 N4 Ni1 127.9(2) . 2_676
C14 N4 C13 105.1(3) . .
C15 N5 Ni1 122.5(2) . .
C15 N5 C16 104.7(3) . .
C16 N5 Ni1 132.6(2) . .
C15 N6 C17 107.4(3) . .
C15 N6 C18 125.9(3) . .
C17 N6 C18 126.6(3) . .
C26 N7 C25 125.7(3) . .
C26 N7 C28 107.1(3) . .
C28 N7 C25 126.8(3) . .
C26 N8 Ni1 125.2(2) . 1_455
C26 N8 C27 104.2(3) . .
C27 N8 Ni1 129.6(2) . 1_455
N1 C1 N2 111.8(3) . .
N1 C1 H1 124.1 . .
N2 C1 H1 124.1 . .
N1 C2 H2 124.9 . .
C3 C2 N1 110.1(3) . .
C3 C2 H2 124.9 . .
N2 C3 H3 126.7 . .
C2 C3 N2 106.5(3) . .
C2 C3 H3 126.7 . .
N2 C4 H4A 109.1 . .
N2 C4 H4B 109.1 . .
N2 C4 C5 112.3(2) . .
H4A C4 H4B 107.9 . .
C5 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
C6 C5 C4 122.4(3) . .
C10 C5 C4 119.1(3) . .
C10 C5 C6 118.5(3) . .
C5 C6 C11 120.4(3) . .
C7 C6 C5 119.2(3) . .
C7 C6 C11 120.2(3) . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.9(3) . .
C8 C7 H7 119.6 . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.8(3) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.2 . .
C8 C9 C10 119.6(3) . .
C10 C9 H9 120.2 . .
C5 C10 H10 119.1 . .
C9 C10 C5 121.9(3) . .
C9 C10 H10 119.1 . .
N3 C11 C6 114.8(3) . .
N3 C11 H11A 108.6 . .
N3 C11 H11B 108.6 . .
C6 C11 H11A 108.6 . .
C6 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
N3 C12 H12 126.6 . .
C13 C12 N3 106.9(3) . .
C13 C12 H12 126.6 . .
N4 C13 H13 125.2 . .
C12 C13 N4 109.6(3) . .
C12 C13 H13 125.2 . .
N3 C14 H14 124.2 . .
N4 C14 N3 111.7(3) . .
N4 C14 H14 124.2 . .
N5 C15 N6 111.5(3) . .
N5 C15 H15 124.2 . .
N6 C15 H15 124.2 . .
N5 C16 H16 124.8 . .
C17 C16 N5 110.4(3) . .
C17 C16 H16 124.8 . .
N6 C17 H17 127.0 . .
C16 C17 N6 106.0(3) . .
C16 C17 H17 127.0 . .
N6 C18 H18A 108.9 . .
N6 C18 H18B 108.9 . .
N6 C18 C19 113.2(3) . .
H18A C18 H18B 107.8 . .
C19 C18 H18A 108.9 . .
C19 C18 H18B 108.9 . .
C20 C19 C18 121.3(3) . .
C24 C19 C18 121.0(3) . .
C24 C19 C20 117.7(3) . .
C19 C20 C25 123.6(3) . .
C21 C20 C19 119.0(3) . .
C21 C20 C25 117.3(3) . .
C20 C21 H21 119.1 . .
C22 C21 C20 121.8(4) . .
C22 C21 H21 119.1 . .
C21 C22 H22 120.4 . .
C23 C22 C21 119.2(4) . .
C23 C22 H22 120.4 . .
C22 C23 H23 119.9 . .
C22 C23 C24 120.2(4) . .
C24 C23 H23 119.9 . .
C19 C24 H24 119.0 . .
C23 C24 C19 122.0(4) . .
C23 C24 H24 119.0 . .
N7 C25 C20 114.6(3) . .
N7 C25 H25A 108.6 . .
N7 C25 H25B 108.6 . .
C20 C25 H25A 108.6 . .
C20 C25 H25B 108.6 . .
H25A C25 H25B 107.6 . .
N7 C26 H26 124.0 . .
N8 C26 N7 112.1(3) . .
N8 C26 H26 124.0 . .
N8 C27 H27 124.8 . .
C28 C27 N8 110.3(4) . .
C28 C27 H27 124.8 . .
N7 C28 H28 126.9 . .
C27 C28 N7 106.2(3) . .
C27 C28 H28 126.9 . .
O2 C29 C30 117.1(3) . .
O1 C29 O2 121.2(3) . .
O1 C29 C30 121.5(3) . .
C31 C30 C29 121.9(3) . .
C31 C30 C35 118.9(3) . .
C35 C30 C29 119.1(3) . .
C30 C31 H31 120.0 . .
C30 C31 C32 120.1(4) . .
C32 C31 H31 120.0 . .
C31 C32 H32 120.2 . .
C33 C32 C31 119.6(3) . .
C33 C32 H32 120.2 . .
C32 C33 S1 120.7(3) . .
C32 C33 C34 121.2(3) . .
C34 C33 S1 118.1(3) . .
C33 C34 H34 120.5 . .
C33 C34 C35 119.0(4) . .
C35 C34 H34 120.5 . .
C30 C35 H35 119.4 . .
C34 C35 C30 121.2(3) . .
C34 C35 H35 119.4 . .
C37 C36 S1 119.4(3) . .
C41 C36 S1 119.4(3) . .
C41 C36 C37 121.2(4) . .
C36 C37 H37 120.5 . .
C36 C37 C38 119.0(4) . .
C38 C37 H37 120.5 . .
C37 C38 H38 119.8 . .
C39 C38 C37 120.3(4) . .
C39 C38 H38 119.8 . .
C38 C39 C42 120.8(4) . .
C40 C39 C38 119.2(4) . .
C40 C39 C42 119.9(4) . .
C39 C40 H40 119.6 . .
C41 C40 C39 120.7(4) . .
C41 C40 H40 119.6 . .
C36 C41 C40 119.4(4) . .
C36 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
O4 C42 C39 117.4(4) . .
O3 C42 O4 126.0(4) . .
O3 C42 C39 116.5(4) . .
H7A O7 H7B 109.5 . .
H10A O10 H10B 109.5 . .
H11C O11 H11D 109.5 . .
H9A O9 H9B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.062(2) .
Ni1 O1 2.336(2) .
Ni1 N1 2.064(3) .
Ni1 N4 2.075(3) 2_676
Ni1 N5 2.067(3) .
Ni1 N8 2.099(3) 1_655
S1 O6 1.428(3) .
S1 O5 1.441(3) .
S1 C33 1.763(4) .
S1 C36 1.765(4) .
O2 C29 1.260(4) .
O1 C29 1.251(4) .
O4 C42 1.247(5) .
O3 C42 1.243(5) .
O8 H8A 0.8506 .
O8 H8B 0.8505 .
N1 C1 1.315(4) .
N1 C2 1.363(4) .
N2 C1 1.338(4) .
N2 C3 1.357(4) .
N2 C4 1.469(4) .
N3 C11 1.456(4) .
N3 C12 1.368(4) .
N3 C14 1.340(4) .
N4 Ni1 2.075(3) 2_676
N4 C13 1.379(4) .
N4 C14 1.319(4) .
N5 C15 1.315(4) .
N5 C16 1.372(4) .
N6 C15 1.339(4) .
N6 C17 1.357(4) .
N6 C18 1.458(4) .
N7 C25 1.467(4) .
N7 C26 1.335(4) .
N7 C28 1.352(5) .
N8 Ni1 2.099(3) 1_455
N8 C26 1.313(4) .
N8 C27 1.373(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C2 C3 1.342(4) .
C3 H3 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.511(4) .
C5 C6 1.394(4) .
C5 C10 1.384(4) .
C6 C7 1.389(5) .
C6 C11 1.509(4) .
C7 H7 0.9300 .
C7 C8 1.383(5) .
C8 H8 0.9300 .
C8 C9 1.368(5) .
C9 H9 0.9300 .
C9 C10 1.372(5) .
C10 H10 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9300 .
C12 C13 1.340(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.343(5) .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.517(4) .
C19 C20 1.403(5) .
C19 C24 1.394(5) .
C20 C21 1.381(5) .
C20 C25 1.507(5) .
C21 H21 0.9300 .
C21 C22 1.381(5) .
C22 H22 0.9300 .
C22 C23 1.357(6) .
C23 H23 0.9300 .
C23 C24 1.368(5) .
C24 H24 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C27 C28 1.341(5) .
C28 H28 0.9300 .
C29 C30 1.492(4) .
C30 C31 1.381(4) .
C30 C35 1.386(5) .
C31 H31 0.9300 .
C31 C32 1.394(5) .
C32 H32 0.9300 .
C32 C33 1.367(5) .
C33 C34 1.376(5) .
C34 H34 0.9300 .
C34 C35 1.376(5) .
C35 H35 0.9300 .
C36 C37 1.375(5) .
C36 C41 1.364(6) .
C37 H37 0.9300 .
C37 C38 1.384(5) .
C38 H38 0.9300 .
C38 C39 1.380(5) .
C39 C40 1.378(5) .
C39 C42 1.519(5) .
C40 H40 0.9300 .
C40 C41 1.375(5) .
C41 H41 0.9300 .
O7 H7A 0.8497 .
O7 H7B 0.8499 .
O10 H10A 0.8499 .
O10 H10B 0.8501 .
O11 H11C 0.8500 .
O11 H11D 0.8499 .
O9 H9A 0.8501 .
O9 H9B 0.8498 .
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
Ni1 O2 C29 O1 5.8(3) .
Ni1 O2 C29 C30 -171.0(2) .
Ni1 O1 C29 O2 -5.1(3) .
Ni1 O1 C29 C30 171.6(3) .
Ni1 N1 C1 N2 -169.8(2) .
Ni1 N1 C2 C3 171.8(2) .
Ni1 N4 C13 C12 178.7(2) 2_676
Ni1 N4 C14 N3 -178.9(2) 2_676
Ni1 N5 C15 N6 175.2(2) .
Ni1 N5 C16 C17 -174.4(2) .
Ni1 N8 C26 N7 -169.5(2) 1_455
Ni1 N8 C27 C28 169.0(3) 1_455
S1 C33 C34 C35 -175.7(3) .
S1 C36 C37 C38 179.4(3) .
S1 C36 C41 C40 -179.4(3) .
O2 C29 C30 C31 179.3(3) .
O2 C29 C30 C35 2.6(4) .
O1 C29 C30 C31 2.5(5) .
O1 C29 C30 C35 -174.2(3) .
O6 S1 C33 C32 11.8(3) .
O6 S1 C33 C34 -170.3(3) .
O6 S1 C36 C37 -35.5(3) .
O6 S1 C36 C41 144.8(3) .
O5 S1 C33 C32 142.4(3) .
O5 S1 C33 C34 -39.7(3) .
O5 S1 C36 C37 -166.6(3) .
O5 S1 C36 C41 13.7(4) .
N1 C2 C3 N2 0.2(4) .
N2 C4 C5 C6 68.0(4) .
N2 C4 C5 C10 -113.5(3) .
N3 C12 C13 N4 0.3(4) .
N5 C16 C17 N6 -0.1(4) .
N6 C18 C19 C20 -165.2(3) .
N6 C18 C19 C24 15.4(5) .
N8 C27 C28 N7 -0.1(4) .
C1 N1 C2 C3 -0.5(4) .
C1 N2 C3 C2 0.2(4) .
C1 N2 C4 C5 -131.5(3) .
C2 N1 C1 N2 0.7(4) .
C3 N2 C1 N1 -0.6(4) .
C3 N2 C4 C5 46.7(4) .
C4 N2 C1 N1 178.0(2) .
C4 N2 C3 C2 -178.3(3) .
C4 C5 C6 C7 179.4(3) .
C4 C5 C6 C11 3.0(5) .
C4 C5 C10 C9 -178.1(3) .
C5 C6 C7 C8 -1.3(5) .
C5 C6 C11 N3 -156.4(3) .
C6 C5 C10 C9 0.4(5) .
C6 C7 C8 C9 0.2(6) .
C7 C6 C11 N3 27.1(5) .
C7 C8 C9 C10 1.2(6) .
C8 C9 C10 C5 -1.5(5) .
C10 C5 C6 C7 0.9(5) .
C10 C5 C6 C11 -175.5(3) .
C11 N3 C12 C13 -178.6(3) .
C11 N3 C14 N4 178.4(3) .
C11 C6 C7 C8 175.2(3) .
C12 N3 C11 C6 81.2(4) .
C12 N3 C14 N4 0.3(4) .
C13 N4 C14 N3 -0.1(4) .
C14 N3 C11 C6 -96.6(4) .
C14 N3 C12 C13 -0.4(4) .
C14 N4 C13 C12 -0.2(4) .
C15 N5 C16 C17 0.0(4) .
C15 N6 C17 C16 0.2(4) .
C15 N6 C18 C19 77.9(4) .
C16 N5 C15 N6 0.2(4) .
C17 N6 C15 N5 -0.2(4) .
C17 N6 C18 C19 -97.4(4) .
C18 N6 C15 N5 -176.2(3) .
C18 N6 C17 C16 176.2(3) .
C18 C19 C20 C21 176.9(3) .
C18 C19 C20 C25 -7.8(5) .
C18 C19 C24 C23 179.9(4) .
C19 C20 C21 C22 4.3(6) .
C19 C20 C25 N7 53.9(5) .
C20 C19 C24 C23 0.4(5) .
C20 C21 C22 C23 -1.5(6) .
C21 C20 C25 N7 -130.8(4) .
C21 C22 C23 C24 -1.9(7) .
C22 C23 C24 C19 2.5(6) .
C24 C19 C20 C21 -3.6(5) .
C24 C19 C20 C25 171.7(3) .
C25 N7 C26 N8 173.3(3) .
C25 N7 C28 C27 -173.2(3) .
C25 C20 C21 C22 -171.3(4) .
C26 N7 C25 C20 -122.5(4) .
C26 N7 C28 C27 0.2(4) .
C26 N8 C27 C28 -0.1(4) .
C27 N8 C26 N7 0.3(4) .
C28 N7 C25 C20 49.8(5) .
C28 N7 C26 N8 -0.3(4) .
C29 C30 C31 C32 -173.8(3) .
C29 C30 C35 C34 174.0(3) .
C30 C31 C32 C33 -0.5(5) .
C31 C30 C35 C34 -2.8(5) .
C31 C32 C33 S1 175.7(3) .
C31 C32 C33 C34 -2.1(5) .
C32 C33 C34 C35 2.2(5) .
C33 S1 C36 C37 79.2(3) .
C33 S1 C36 C41 -100.5(3) .
C33 C34 C35 C30 0.3(5) .
C35 C30 C31 C32 2.8(5) .
C36 S1 C33 C32 -103.4(3) .
C36 S1 C33 C34 74.5(3) .
C36 C37 C38 C39 -0.3(6) .
C37 C36 C41 C40 0.9(6) .
C37 C38 C39 C40 1.5(6) .
C37 C38 C39 C42 -175.1(3) .
C38 C39 C40 C41 -1.5(6) .
C38 C39 C42 O4 4.4(6) .
C38 C39 C42 O3 -176.5(4) .
C39 C40 C41 C36 0.3(6) .
C40 C39 C42 O4 -172.2(4) .
C40 C39 C42 O3 6.9(6) .
C41 C36 C37 C38 -0.9(6) .
C42 C39 C40 C41 175.1(4) .
