#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201285.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_7201285
loop_
_publ_author_name
'Miao, Xiao-He'
'Zhu, Long-Guan'
_publ_section_title
;
 Synthesis, supramolecular structures and catalytic properties of
 nickel(II) 3-sulfobenzoate complexes with chelating amine ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2500
_journal_paper_doi               10.1039/b907453h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C36 H24 N6 Ni, 2(C7 H5 O5 S), 9(H2 O), O'
_chemical_formula_sum            'C50 H54 N6 Ni O20 S2'
_chemical_formula_weight         1181.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.090(4)
_cell_angle_beta                 94.328(4)
_cell_angle_gamma                106.234(4)
_cell_formula_units_Z            2
_cell_length_a                   12.875(3)
_cell_length_b                   14.763(4)
_cell_length_c                   15.643(4)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.20
_cell_volume                     2688.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19953
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         9619
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+1.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                7498
_reflns_number_total             9619
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b907453h.txt
_cod_data_source_block           comp-3
_cod_database_code               7201285
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.87285(3) 0.69528(3) 0.70738(3) 0.03363(14) Uani 1 1 d . . .
S1 S 0.56093(8) 0.13660(8) 0.86520(9) 0.0639(3) Uani 1 1 d . . .
S2 S 0.18576(8) 0.27067(8) 0.75005(7) 0.0543(3) Uani 1 1 d . . .
N1 N 1.0121(2) 0.81736(19) 0.72469(17) 0.0368(6) Uani 1 1 d . . .
N2 N 0.9901(2) 0.6559(2) 0.77603(18) 0.0378(6) Uani 1 1 d . . .
N3 N 0.8190(2) 0.75547(19) 0.82884(18) 0.0365(6) Uani 1 1 d . . .
N4 N 0.7636(2) 0.7601(2) 0.66263(18) 0.0387(7) Uani 1 1 d . . .
N5 N 0.7541(2) 0.5544(2) 0.68061(18) 0.0386(6) Uani 1 1 d . . .
N6 N 0.8928(2) 0.6197(2) 0.57626(18) 0.0391(7) Uani 1 1 d . . .
O1 O 0.9863(2) 0.0053(2) 0.89347(19) 0.0657(8) Uani 1 1 d . . .
O2 O 0.8929(2) 0.0515(2) 1.00316(19) 0.0654(8) Uani 1 1 d . . .
H2C H 0.9371 0.0356 1.0314 0.098 Uiso 1 1 calc R . .
O3 O 0.6041(3) 0.2439(2) 0.9091(3) 0.1066(14) Uani 1 1 d . . .
O4 O 0.4792(3) 0.1043(3) 0.7854(3) 0.1060(13) Uani 1 1 d . . .
O5 O 0.5253(2) 0.0866(2) 0.9288(2) 0.0724(8) Uani 1 1 d . . .
O6 O 0.5124(2) 0.58339(19) 0.61463(19) 0.0642(8) Uani 1 1 d . . .
H6C H 0.5340 0.5814 0.5663 0.096 Uiso 1 1 calc R . .
O7 O 0.4022(2) 0.4328(2) 0.53208(18) 0.0678(8) Uani 1 1 d . . .
O8 O 0.1844(2) 0.2034(2) 0.66160(19) 0.0719(9) Uani 1 1 d . . .
O9 O 0.2382(3) 0.2467(2) 0.8216(2) 0.0820(10) Uani 1 1 d . . .
O10 O 0.0805(2) 0.2801(3) 0.7635(2) 0.0916(11) Uani 1 1 d . . .
O1W O 0.4593(3) 0.3503(2) 0.9105(3) 0.0798(10) Uani 1 1 d D . .
O2W O 0.6107(2) 0.5427(2) 0.9344(2) 0.0759(9) Uani 1 1 d D . .
O3W O 0.8142(3) 0.3462(2) 0.8724(3) 0.0774(9) Uani 1 1 d D . .
O4W O 0.8827(3) 0.3146(3) 0.6998(2) 0.0854(10) Uani 1 1 d D . .
O5W O 0.0070(3) 0.3075(3) 0.9348(2) 0.0806(9) Uani 1 1 d D . .
O6W O 0.8201(3) 0.5324(2) 0.9571(3) 0.0917(11) Uani 1 1 d D . .
O7W O 0.3971(4) 0.1637(4) 0.6500(3) 0.1190(15) Uani 1 1 d D . .
O8W O 0.8234(4) 0.1672(4) 0.5240(3) 0.1242(15) Uani 1 1 d D . .
O9W O 0.0027(6) 0.0992(5) 0.5182(3) 0.1537(19) Uani 1 1 d D . .
O10W O 0.5939(7) 0.0352(7) 0.4636(7) 0.185(5) Uani 0.760(13) 1 d PU A 1
O10' O 0.6215(11) 0.0804(11) 0.3940(13) 0.086(7) Uani 0.240(13) 1 d PU A 2
C1 C 1.0243(3) 0.8939(3) 0.6950(2) 0.0478(9) Uani 1 1 d . . .
H1 H 0.9644 0.8959 0.6594 0.057 Uiso 1 1 calc R . .
C2 C 1.1225(4) 0.9721(3) 0.7146(3) 0.0613(11) Uani 1 1 d . . .
H2 H 1.1275 1.0242 0.6916 0.074 Uiso 1 1 calc R . .
C3 C 1.2102(3) 0.9716(3) 0.7670(3) 0.0631(12) Uani 1 1 d . . .
H3 H 1.2756 1.0242 0.7817 0.076 Uiso 1 1 calc R . .
C4 C 1.2021(3) 0.8910(3) 0.7991(3) 0.0511(10) Uani 1 1 d . . .
C5 C 1.2900(3) 0.8827(3) 0.8553(3) 0.0639(12) Uani 1 1 d . . .
H5 H 1.3574 0.9330 0.8719 0.077 Uiso 1 1 calc R . .
C6 C 1.2774(3) 0.8042(4) 0.8844(3) 0.0633(12) Uani 1 1 d . . .
H6 H 1.3359 0.8015 0.9212 0.076 Uiso 1 1 calc R . .
C7 C 1.1756(3) 0.7244(3) 0.8600(2) 0.0486(9) Uani 1 1 d . . .
C8 C 1.1575(3) 0.6412(3) 0.8894(3) 0.0595(11) Uani 1 1 d . . .
H8 H 1.2121 0.6367 0.9289 0.071 Uiso 1 1 calc R . .
C9 C 1.0594(3) 0.5670(3) 0.8596(3) 0.0583(11) Uani 1 1 d . . .
H9 H 1.0471 0.5106 0.8774 0.070 Uiso 1 1 calc R . .
C10 C 0.9777(3) 0.5761(3) 0.8023(2) 0.0474(9) Uani 1 1 d . . .
H10 H 0.9115 0.5242 0.7814 0.057 Uiso 1 1 calc R . .
C11 C 1.1006(3) 0.8147(2) 0.7751(2) 0.0389(8) Uani 1 1 d . . .
C12 C 1.0885(3) 0.7295(3) 0.8043(2) 0.0390(8) Uani 1 1 d . . .
C13 C 0.8496(3) 0.7568(3) 0.9123(2) 0.0454(9) Uani 1 1 d . . .
H13 H 0.9098 0.7362 0.9234 0.055 Uiso 1 1 calc R . .
C14 C 0.7958(3) 0.7874(3) 0.9835(2) 0.0541(10) Uani 1 1 d . . .
H14 H 0.8200 0.7871 1.0410 0.065 Uiso 1 1 calc R . .
C15 C 0.7081(4) 0.8175(3) 0.9693(3) 0.0585(11) Uani 1 1 d . . .
H15 H 0.6712 0.8371 1.0167 0.070 Uiso 1 1 calc R . .
C16 C 0.6727(3) 0.8192(2) 0.8831(3) 0.0464(9) Uani 1 1 d . . .
C17 C 0.5838(3) 0.8526(3) 0.8619(3) 0.0590(11) Uani 1 1 d . . .
H17 H 0.5424 0.8711 0.9061 0.071 Uiso 1 1 calc R . .
C18 C 0.5584(3) 0.8579(3) 0.7785(3) 0.0589(11) Uani 1 1 d . . .
H18 H 0.5001 0.8805 0.7667 0.071 Uiso 1 1 calc R . .
C19 C 0.6189(3) 0.8298(3) 0.7087(3) 0.0472(9) Uani 1 1 d . . .
C20 C 0.6009(3) 0.8397(3) 0.6236(3) 0.0610(11) Uani 1 1 d . . .
H20 H 0.5461 0.8654 0.6096 0.073 Uiso 1 1 calc R . .
C21 C 0.6634(4) 0.8118(3) 0.5609(3) 0.0632(12) Uani 1 1 d . . .
H21 H 0.6528 0.8197 0.5044 0.076 Uiso 1 1 calc R . .
C22 C 0.7441(3) 0.7710(3) 0.5822(2) 0.0502(9) Uani 1 1 d . . .
H22 H 0.7854 0.7507 0.5384 0.060 Uiso 1 1 calc R . .
C23 C 0.7321(3) 0.7873(2) 0.8145(2) 0.0377(8) Uani 1 1 d . . .
C24 C 0.7038(3) 0.7919(2) 0.7261(2) 0.0377(8) Uani 1 1 d . . .
C25 C 0.6887(3) 0.5212(3) 0.7339(3) 0.0473(9) Uani 1 1 d . . .
H25 H 0.6885 0.5659 0.7899 0.057 Uiso 1 1 calc R . .
C26 C 0.6206(3) 0.4231(3) 0.7104(3) 0.0596(11) Uani 1 1 d . . .
H26 H 0.5779 0.4027 0.7508 0.072 Uiso 1 1 calc R . .
C27 C 0.6170(3) 0.3571(3) 0.6278(3) 0.0636(12) Uani 1 1 d . . .
H27 H 0.5707 0.2916 0.6107 0.076 Uiso 1 1 calc R . .
C28 C 0.6837(3) 0.3887(3) 0.5687(3) 0.0518(10) Uani 1 1 d . . .
C29 C 0.6865(4) 0.3258(3) 0.4801(3) 0.0688(13) Uani 1 1 d . . .
H29 H 0.6420 0.2594 0.4597 0.083 Uiso 1 1 calc R . .
C30 C 0.7510(4) 0.3598(3) 0.4265(3) 0.0676(12) Uani 1 1 d . . .
H30 H 0.7492 0.3170 0.3689 0.081 Uiso 1 1 calc R . .
C31 C 0.8230(3) 0.4604(3) 0.4552(2) 0.0508(10) Uani 1 1 d . . .
C32 C 0.8940(4) 0.5005(4) 0.4029(3) 0.0652(12) Uani 1 1 d . . .
H32 H 0.8936 0.4615 0.3441 0.078 Uiso 1 1 calc R . .
C33 C 0.9632(4) 0.5951(3) 0.4367(3) 0.0603(11) Uani 1 1 d . . .
H33 H 1.0115 0.6210 0.4022 0.072 Uiso 1 1 calc R . .
C34 C 0.9608(3) 0.6533(3) 0.5246(2) 0.0505(9) Uani 1 1 d . . .
H34 H 1.0089 0.7183 0.5479 0.061 Uiso 1 1 calc R . .
C35 C 0.7523(3) 0.4885(2) 0.5985(2) 0.0394(8) Uani 1 1 d . . .
C36 C 0.8244(3) 0.5244(2) 0.5422(2) 0.0393(8) Uani 1 1 d . . .
C37 C 0.9109(3) 0.0379(3) 0.9221(3) 0.0467(9) Uani 1 1 d . . .
C38 C 0.8389(3) 0.0626(2) 0.8604(3) 0.0442(9) Uani 1 1 d . . .
C39 C 0.7453(3) 0.0842(2) 0.8868(3) 0.0436(8) Uani 1 1 d . . .
H39 H 0.7296 0.0860 0.9442 0.052 Uiso 1 1 calc R . .
C40 C 0.6765(3) 0.1028(3) 0.8274(3) 0.0484(9) Uani 1 1 d . . .
C41 C 0.6989(4) 0.1007(3) 0.7423(3) 0.0634(12) Uani 1 1 d . . .
H41 H 0.6516 0.1130 0.7025 0.076 Uiso 1 1 calc R . .
C42 C 0.7926(4) 0.0801(3) 0.7165(3) 0.0663(12) Uani 1 1 d . . .
H42 H 0.8087 0.0792 0.6594 0.080 Uiso 1 1 calc R . .
C43 C 0.8621(3) 0.0609(3) 0.7756(3) 0.0556(10) Uani 1 1 d . . .
H43 H 0.9248 0.0467 0.7581 0.067 Uiso 1 1 calc R . .
C44 C 0.4337(3) 0.5011(3) 0.6037(3) 0.0464(9) Uani 1 1 d . . .
C45 C 0.3869(3) 0.4939(3) 0.6852(2) 0.0428(8) Uani 1 1 d . . .
C46 C 0.3145(3) 0.4027(3) 0.6805(2) 0.0445(9) Uani 1 1 d . . .
H46 H 0.2947 0.3497 0.6261 0.053 Uiso 1 1 calc R . .
C47 C 0.2719(3) 0.3901(3) 0.7552(2) 0.0424(8) Uani 1 1 d . . .
C48 C 0.3008(3) 0.4690(3) 0.8365(3) 0.0538(10) Uani 1 1 d . . .
H48 H 0.2717 0.4607 0.8873 0.065 Uiso 1 1 calc R . .
C49 C 0.3731(3) 0.5602(3) 0.8414(3) 0.0592(11) Uani 1 1 d . . .
H49 H 0.3926 0.6132 0.8957 0.071 Uiso 1 1 calc R . .
C50 C 0.4165(3) 0.5730(3) 0.7661(3) 0.0522(10) Uani 1 1 d . . .
H50 H 0.4653 0.6343 0.7696 0.063 Uiso 1 1 calc R . .
H9A H -0.023(6) 0.066(5) 0.554(4) 0.184 Uiso 1 1 d D . .
H6A H 0.870(2) 0.581(2) 0.993(3) 0.110 Uiso 1 1 d D . .
H1A H 0.498(3) 0.313(2) 0.912(3) 0.096 Uiso 1 1 d D . .
H1B H 0.3969(18) 0.316(3) 0.879(3) 0.096 Uiso 1 1 d D . .
H5A H 0.029(3) 0.288(4) 0.8844(16) 0.096 Uiso 1 1 d D . .
H5B H -0.049(3) 0.325(4) 0.923(3) 0.096 Uiso 1 1 d D . .
H8A H 0.826(5) 0.180(5) 0.475(3) 0.152 Uiso 1 1 d D . .
H8B H 0.757(2) 0.138(5) 0.526(4) 0.152 Uiso 1 1 d D . .
H2A H 0.587(3) 0.580(2) 0.975(2) 0.091 Uiso 1 1 d D . .
H2B H 0.567(3) 0.4832(12) 0.918(3) 0.091 Uiso 1 1 d D . .
H3B H 0.755(2) 0.311(2) 0.882(3) 0.093 Uiso 1 1 d D . .
H3A H 0.821(3) 0.4075(10) 0.899(3) 0.093 Uiso 1 1 d D . .
H9B H 0.062(4) 0.145(4) 0.548(4) 0.184 Uiso 1 1 d D . .
H4A H 0.847(3) 0.320(4) 0.743(2) 0.102 Uiso 1 1 d D . .
H4B H 0.942(2) 0.305(4) 0.716(3) 0.102 Uiso 1 1 d D . .
H6B H 0.762(2) 0.547(3) 0.951(3) 0.110 Uiso 1 1 d D . .
H7B H 0.3292(14) 0.155(5) 0.651(4) 0.145 Uiso 1 1 d D . .
H7A H 0.428(4) 0.165(5) 0.701(2) 0.145 Uiso 1 1 d D . .
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
N1 Ni1 N2 79.70(11) . . ?
N1 Ni1 N4 94.44(11) . . ?
N2 Ni1 N4 168.31(10) . . ?
N1 Ni1 N6 92.98(10) . . ?
N2 Ni1 N6 95.73(10) . . ?
N4 Ni1 N6 94.66(11) . . ?
N1 Ni1 N3 97.10(10) . . ?
N2 Ni1 N3 91.66(10) . . ?
N4 Ni1 N3 78.95(11) . . ?
N6 Ni1 N3 168.43(11) . . ?
N1 Ni1 N5 168.06(10) . . ?
N2 Ni1 N5 92.14(11) . . ?
N4 Ni1 N5 95.08(11) . . ?
N6 Ni1 N5 79.08(11) . . ?
N3 Ni1 N5 91.79(10) . . ?
O5 S1 O4 112.3(2) . . ?
O5 S1 O3 111.3(2) . . ?
O4 S1 O3 114.8(2) . . ?
O5 S1 C40 107.55(18) . . ?
O4 S1 C40 106.1(2) . . ?
O3 S1 C40 104.06(17) . . ?
O10 S2 O8 113.0(2) . . ?
O10 S2 O9 113.1(2) . . ?
O8 S2 O9 111.7(2) . . ?
O10 S2 C47 106.91(19) . . ?
O8 S2 C47 106.06(17) . . ?
O9 S2 C47 105.33(17) . . ?
C1 N1 C11 117.6(3) . . ?
C1 N1 Ni1 129.8(2) . . ?
C11 N1 Ni1 112.6(2) . . ?
C10 N2 C12 117.9(3) . . ?
C10 N2 Ni1 129.3(2) . . ?
C12 N2 Ni1 112.4(2) . . ?
C13 N3 C23 117.6(3) . . ?
C13 N3 Ni1 129.8(2) . . ?
C23 N3 Ni1 112.3(2) . . ?
C22 N4 C24 117.8(3) . . ?
C22 N4 Ni1 129.2(3) . . ?
C24 N4 Ni1 113.0(2) . . ?
C25 N5 C35 117.5(3) . . ?
C25 N5 Ni1 129.4(2) . . ?
C35 N5 Ni1 112.9(2) . . ?
C34 N6 C36 118.1(3) . . ?
C34 N6 Ni1 128.9(3) . . ?
C36 N6 Ni1 113.1(2) . . ?
C37 O2 H2C 109.5 . . ?
C44 O6 H6C 109.5 . . ?
H1A O1W H1B 110(4) . . ?
H2A O2W H2B 109(4) . . ?
H3B O3W H3A 108(4) . . ?
H4A O4W H4B 109(4) . . ?
H5A O5W H5B 106(4) . . ?
H6A O6W H6B 111(4) . . ?
H7B O7W H7A 109(5) . . ?
H8A O8W H8B 109(6) . . ?
H9A O9W H9B 107(6) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C11 117.2(4) . . ?
C3 C4 C5 124.2(4) . . ?
C11 C4 C5 118.6(4) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C12 117.7(3) . . ?
C8 C7 C6 123.7(4) . . ?
C12 C7 C6 118.6(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N1 C11 C4 122.8(3) . . ?
N1 C11 C12 117.6(3) . . ?
C4 C11 C12 119.6(3) . . ?
N2 C12 C7 122.5(3) . . ?
N2 C12 C11 117.2(3) . . ?
C7 C12 C11 120.3(3) . . ?
N3 C13 C14 122.9(4) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C23 116.6(3) . . ?
C15 C16 C17 124.4(4) . . ?
C23 C16 C17 119.0(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C24 117.3(4) . . ?
C20 C19 C18 123.8(4) . . ?
C24 C19 C18 118.9(4) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 122.4(4) . . ?
N4 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N3 C23 C16 123.1(3) . . ?
N3 C23 C24 117.3(3) . . ?
C16 C23 C24 119.5(3) . . ?
N4 C24 C19 123.1(3) . . ?
N4 C24 C23 117.0(3) . . ?
C19 C24 C23 119.9(3) . . ?
N5 C25 C26 123.4(4) . . ?
N5 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C35 117.6(4) . . ?
C27 C28 C29 124.2(4) . . ?
C35 C28 C29 118.2(4) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C36 116.8(4) . . ?
C32 C31 C30 124.5(4) . . ?
C36 C31 C30 118.7(4) . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N6 C34 C33 122.8(4) . . ?
N6 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N5 C35 C28 122.6(3) . . ?
N5 C35 C36 117.2(3) . . ?
C28 C35 C36 120.2(3) . . ?
N6 C36 C31 122.7(3) . . ?
N6 C36 C35 117.7(3) . . ?
C31 C36 C35 119.6(3) . . ?
O1 C37 O2 123.0(4) . . ?
O1 C37 C38 119.6(4) . . ?
O2 C37 C38 117.4(3) . . ?
C43 C38 C39 119.9(4) . . ?
C43 C38 C37 120.1(3) . . ?
C39 C38 C37 119.9(3) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 S1 118.5(3) . . ?
C41 C40 S1 120.5(3) . . ?
C40 C41 C42 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C38 C43 C42 120.2(4) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
O7 C44 O6 123.1(3) . . ?
O7 C44 C45 121.3(3) . . ?
O6 C44 C45 115.6(3) . . ?
C46 C45 C50 119.9(3) . . ?
C46 C45 C44 117.7(3) . . ?
C50 C45 C44 122.3(3) . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 S2 119.9(3) . . ?
C48 C47 S2 119.9(3) . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
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 N1 2.090(3) . ?
Ni1 N2 2.093(3) . ?
Ni1 N4 2.093(3) . ?
Ni1 N6 2.101(3) . ?
Ni1 N3 2.105(3) . ?
Ni1 N5 2.110(3) . ?
S1 O5 1.434(3) . ?
S1 O4 1.436(3) . ?
S1 O3 1.450(3) . ?
S1 C40 1.785(4) . ?
S2 O10 1.425(3) . ?
S2 O8 1.442(3) . ?
S2 O9 1.444(3) . ?
S2 C47 1.776(4) . ?
N1 C1 1.318(4) . ?
N1 C11 1.353(4) . ?
N2 C10 1.331(4) . ?
N2 C12 1.358(4) . ?
N3 C13 1.328(4) . ?
N3 C23 1.357(4) . ?
N4 C22 1.328(4) . ?
N4 C24 1.357(4) . ?
N5 C25 1.326(4) . ?
N5 C35 1.359(4) . ?
N6 C34 1.329(4) . ?
N6 C36 1.355(4) . ?
O1 C37 1.255(4) . ?
O2 C37 1.275(4) . ?
O2 H2C 0.8200 . ?
O6 C44 1.302(4) . ?
O6 H6C 0.8200 . ?
O7 C44 1.215(4) . ?
O1W H1A 0.84(4) . ?
O1W H1B 0.84(3) . ?
O2W H2A 0.85(3) . ?
O2W H2B 0.85(3) . ?
O3W H3B 0.85(3) . ?
O3W H3A 0.85(3) . ?
O4W H4A 0.84(4) . ?
O4W H4B 0.85(3) . ?
O5W H5A 0.86(3) . ?
O5W H5B 0.86(5) . ?
O6W H6A 0.83(4) . ?
O6W H6B 0.84(3) . ?
O7W H7B 0.85(3) . ?
O7W H7A 0.86(4) . ?
O8W H8A 0.84(5) . ?
O8W H8B 0.85(5) . ?
O9W H9A 0.87(7) . ?
O9W H9B 0.85(6) . ?
C1 C2 1.394(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(6) . ?
C3 H3 0.9300 . ?
C4 C11 1.405(5) . ?
C4 C5 1.435(6) . ?
C5 C6 1.338(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(6) . ?
C7 C12 1.401(5) . ?
C8 C9 1.361(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.433(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C23 1.409(4) . ?
C16 C17 1.420(5) . ?
C17 C18 1.350(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.420(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 C24 1.403(5) . ?
C20 C21 1.359(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.430(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(6) . ?
C27 H27 0.9300 . ?
C28 C35 1.404(5) . ?
C28 C29 1.432(6) . ?
C29 C30 1.328(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.430(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(6) . ?
C31 C36 1.405(5) . ?
C32 C33 1.350(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.400(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.429(5) . ?
C37 C38 1.478(5) . ?
C38 C43 1.375(5) . ?
C38 C39 1.392(5) . ?
C39 C40 1.374(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.377(6) . ?
C41 C42 1.384(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.469(5) . ?
C45 C46 1.384(5) . ?
C45 C50 1.386(5) . ?
C46 C47 1.368(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(5) . ?
C48 C49 1.382(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2C O1 0.82 1.81 2.624(4) 168.7 2_757
O6 H6C O7 0.82 1.79 2.596(4) 169.7 2_666
O6W H6A O5W 0.83(4) 1.92(3) 2.746(5) 174(5) 2_667
O1W H1A O3 0.84(4) 1.92(4) 2.750(4) 171(5) .
O1W H1B O9 0.84(3) 2.01(3) 2.845(4) 170(4) .
O5W H5A O10 0.86(3) 2.031(18) 2.863(5) 163(4) .
O5W H5B O3W 0.86(5) 2.02(4) 2.863(5) 169(4) 1_455
O2W H2A O1W 0.85(3) 2.011(16) 2.840(5) 167(5) 2_667
O2W H2B O1W 0.85(3) 2.028(16) 2.859(5) 166(4) .
O3W H3A O6W 0.85(3) 1.80(3) 2.654(4) 174(4) .
O9W H9B O8 0.85(6) 2.08(4) 2.835(5) 148(6) .
O4W H4A O3W 0.84(4) 2.04(2) 2.852(5) 160(4) .
O4W H4B O10 0.85(3) 2.05(4) 2.894(5) 175(4) 1_655
O6W H6B O2W 0.84(3) 1.926(16) 2.745(5) 164(5) .
O7W H7B O8 0.85(3) 2.18(3) 2.964(5) 154(6) .
O7W H7A O4 0.86(4) 1.97(3) 2.766(5) 154(7) .
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
N2 Ni1 N1 C1 175.8(3) . . . . ?
N4 Ni1 N1 C1 -14.4(3) . . . . ?
N6 Ni1 N1 C1 80.5(3) . . . . ?
N3 Ni1 N1 C1 -93.8(3) . . . . ?
N5 Ni1 N1 C1 128.3(5) . . . . ?
N2 Ni1 N1 C11 -5.1(2) . . . . ?
N4 Ni1 N1 C11 164.7(2) . . . . ?
N6 Ni1 N1 C11 -100.3(2) . . . . ?
N3 Ni1 N1 C11 85.3(2) . . . . ?
N5 Ni1 N1 C11 -52.5(6) . . . . ?
N1 Ni1 N2 C10 178.9(3) . . . . ?
N4 Ni1 N2 C10 118.3(5) . . . . ?
N6 Ni1 N2 C10 -89.1(3) . . . . ?
N3 Ni1 N2 C10 82.0(3) . . . . ?
N5 Ni1 N2 C10 -9.8(3) . . . . ?
N1 Ni1 N2 C12 6.4(2) . . . . ?
N4 Ni1 N2 C12 -54.3(6) . . . . ?
N6 Ni1 N2 C12 98.4(2) . . . . ?
N3 Ni1 N2 C12 -90.6(2) . . . . ?
N5 Ni1 N2 C12 177.6(2) . . . . ?
N1 Ni1 N3 C13 -83.8(3) . . . . ?
N2 Ni1 N3 C13 -4.0(3) . . . . ?
N4 Ni1 N3 C13 -177.0(3) . . . . ?
N6 Ni1 N3 C13 125.8(5) . . . . ?
N5 Ni1 N3 C13 88.2(3) . . . . ?
N1 Ni1 N3 C23 103.9(2) . . . . ?
N2 Ni1 N3 C23 -176.3(2) . . . . ?
N4 Ni1 N3 C23 10.7(2) . . . . ?
N6 Ni1 N3 C23 -46.6(6) . . . . ?
N5 Ni1 N3 C23 -84.1(2) . . . . ?
N1 Ni1 N4 C22 76.3(3) . . . . ?
N2 Ni1 N4 C22 135.6(5) . . . . ?
N6 Ni1 N4 C22 -17.1(3) . . . . ?
N3 Ni1 N4 C22 172.7(3) . . . . ?
N5 Ni1 N4 C22 -96.5(3) . . . . ?
N1 Ni1 N4 C24 -105.8(2) . . . . ?
N2 Ni1 N4 C24 -46.5(6) . . . . ?
N6 Ni1 N4 C24 160.8(2) . . . . ?
N3 Ni1 N4 C24 -9.4(2) . . . . ?
N5 Ni1 N4 C24 81.4(2) . . . . ?
N1 Ni1 N5 C25 128.0(5) . . . . ?
N2 Ni1 N5 C25 81.5(3) . . . . ?
N4 Ni1 N5 C25 -89.3(3) . . . . ?
N6 Ni1 N5 C25 177.0(3) . . . . ?
N3 Ni1 N5 C25 -10.2(3) . . . . ?
N1 Ni1 N5 C35 -47.1(6) . . . . ?
N2 Ni1 N5 C35 -93.6(2) . . . . ?
N4 Ni1 N5 C35 95.6(2) . . . . ?
N6 Ni1 N5 C35 1.8(2) . . . . ?
N3 Ni1 N5 C35 174.7(2) . . . . ?
N1 Ni1 N6 C34 -10.1(3) . . . . ?
N2 Ni1 N6 C34 -90.0(3) . . . . ?
N4 Ni1 N6 C34 84.6(3) . . . . ?
N3 Ni1 N6 C34 140.6(5) . . . . ?
N5 Ni1 N6 C34 178.9(3) . . . . ?
N1 Ni1 N6 C36 170.8(2) . . . . ?
N2 Ni1 N6 C36 90.8(2) . . . . ?
N4 Ni1 N6 C36 -94.5(2) . . . . ?
N3 Ni1 N6 C36 -38.6(6) . . . . ?
N5 Ni1 N6 C36 -0.2(2) . . . . ?
C11 N1 C1 C2 -1.2(5) . . . . ?
Ni1 N1 C1 C2 178.0(3) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 C11 -0.7(6) . . . . ?
C2 C3 C4 C5 -179.9(4) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C11 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
C5 C6 C7 C12 0.2(6) . . . . ?
C12 C7 C8 C9 3.3(5) . . . . ?
C6 C7 C8 C9 -177.3(4) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C12 N2 C10 C9 2.4(5) . . . . ?
Ni1 N2 C10 C9 -169.9(3) . . . . ?
C8 C9 C10 N2 -1.3(6) . . . . ?
C1 N1 C11 C4 2.2(5) . . . . ?
Ni1 N1 C11 C4 -177.1(3) . . . . ?
C1 N1 C11 C12 -177.6(3) . . . . ?
Ni1 N1 C11 C12 3.1(3) . . . . ?
C3 C4 C11 N1 -1.2(5) . . . . ?
C5 C4 C11 N1 178.0(3) . . . . ?
C3 C4 C11 C12 178.6(3) . . . . ?
C5 C4 C11 C12 -2.2(5) . . . . ?
C10 N2 C12 C7 -0.5(5) . . . . ?
Ni1 N2 C12 C7 173.0(3) . . . . ?
C10 N2 C12 C11 179.7(3) . . . . ?
Ni1 N2 C12 C11 -6.8(3) . . . . ?
C8 C7 C12 N2 -2.3(5) . . . . ?
C6 C7 C12 N2 178.3(3) . . . . ?
C8 C7 C12 C11 177.5(3) . . . . ?
C6 C7 C12 C11 -1.9(5) . . . . ?
N1 C11 C12 N2 2.6(4) . . . . ?
C4 C11 C12 N2 -177.2(3) . . . . ?
N1 C11 C12 C7 -177.2(3) . . . . ?
C4 C11 C12 C7 3.0(5) . . . . ?
C23 N3 C13 C14 1.1(5) . . . . ?
Ni1 N3 C13 C14 -170.9(3) . . . . ?
N3 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C23 0.7(5) . . . . ?
C14 C15 C16 C17 -177.9(4) . . . . ?
C15 C16 C17 C18 175.9(4) . . . . ?
C23 C16 C17 C18 -2.7(5) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 -175.8(4) . . . . ?
C17 C18 C19 C24 2.6(5) . . . . ?
C24 C19 C20 C21 0.9(5) . . . . ?
C18 C19 C20 C21 179.3(4) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C24 N4 C22 C21 -1.2(5) . . . . ?
Ni1 N4 C22 C21 176.6(3) . . . . ?
C20 C21 C22 N4 -1.4(6) . . . . ?
C13 N3 C23 C16 -1.3(5) . . . . ?
Ni1 N3 C23 C16 172.1(2) . . . . ?
C13 N3 C23 C24 176.1(3) . . . . ?
Ni1 N3 C23 C24 -10.5(3) . . . . ?
C15 C16 C23 N3 0.4(5) . . . . ?
C17 C16 C23 N3 179.1(3) . . . . ?
C15 C16 C23 C24 -176.9(3) . . . . ?
C17 C16 C23 C24 1.8(5) . . . . ?
C22 N4 C24 C19 3.8(5) . . . . ?
Ni1 N4 C24 C19 -174.3(2) . . . . ?
C22 N4 C24 C23 -175.0(3) . . . . ?
Ni1 N4 C24 C23 6.9(3) . . . . ?
C20 C19 C24 N4 -3.7(5) . . . . ?
C18 C19 C24 N4 177.8(3) . . . . ?
C20 C19 C24 C23 175.1(3) . . . . ?
C18 C19 C24 C23 -3.4(5) . . . . ?
N3 C23 C24 N4 2.6(4) . . . . ?
C16 C23 C24 N4 -179.9(3) . . . . ?
N3 C23 C24 C19 -176.3(3) . . . . ?
C16 C23 C24 C19 1.2(5) . . . . ?
C35 N5 C25 C26 0.9(5) . . . . ?
Ni1 N5 C25 C26 -174.0(3) . . . . ?
N5 C25 C26 C27 -2.0(6) . . . . ?
C25 C26 C27 C28 1.3(6) . . . . ?
C26 C27 C28 C35 0.3(6) . . . . ?
C26 C27 C28 C29 -179.9(4) . . . . ?
C27 C28 C29 C30 179.6(4) . . . . ?
C35 C28 C29 C30 -0.5(6) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C32 179.0(4) . . . . ?
C29 C30 C31 C36 -0.4(6) . . . . ?
C36 C31 C32 C33 2.5(6) . . . . ?
C30 C31 C32 C33 -176.9(4) . . . . ?
C31 C32 C33 C34 -1.5(6) . . . . ?
C36 N6 C34 C33 1.0(5) . . . . ?
Ni1 N6 C34 C33 -178.1(3) . . . . ?
C32 C33 C34 N6 -0.4(6) . . . . ?
C25 N5 C35 C28 0.8(5) . . . . ?
Ni1 N5 C35 C28 176.5(3) . . . . ?
C25 N5 C35 C36 -178.9(3) . . . . ?
Ni1 N5 C35 C36 -3.1(4) . . . . ?
C27 C28 C35 N5 -1.4(5) . . . . ?
C29 C28 C35 N5 178.8(3) . . . . ?
C27 C28 C35 C36 178.3(3) . . . . ?
C29 C28 C35 C36 -1.6(5) . . . . ?
C34 N6 C36 C31 0.1(5) . . . . ?
Ni1 N6 C36 C31 179.4(3) . . . . ?
C34 N6 C36 C35 179.4(3) . . . . ?
Ni1 N6 C36 C35 -1.4(4) . . . . ?
C32 C31 C36 N6 -1.9(5) . . . . ?
C30 C31 C36 N6 177.5(3) . . . . ?
C32 C31 C36 C35 178.9(3) . . . . ?
C30 C31 C36 C35 -1.7(5) . . . . ?
N5 C35 C36 N6 3.1(4) . . . . ?
C28 C35 C36 N6 -176.6(3) . . . . ?
N5 C35 C36 C31 -177.7(3) . . . . ?
C28 C35 C36 C31 2.7(5) . . . . ?
O1 C37 C38 C43 -7.5(5) . . . . ?
O2 C37 C38 C43 172.3(3) . . . . ?
O1 C37 C38 C39 170.3(3) . . . . ?
O2 C37 C38 C39 -9.9(5) . . . . ?
C43 C38 C39 C40 0.5(5) . . . . ?
C37 C38 C39 C40 -177.2(3) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C38 C39 C40 S1 -176.8(3) . . . . ?
O5 S1 C40 C39 -32.0(3) . . . . ?
O4 S1 C40 C39 -152.4(3) . . . . ?
O3 S1 C40 C39 86.1(3) . . . . ?
O5 S1 C40 C41 151.4(3) . . . . ?
O4 S1 C40 C41 31.1(4) . . . . ?
O3 S1 C40 C41 -90.4(4) . . . . ?
C39 C40 C41 C42 -0.4(6) . . . . ?
S1 C40 C41 C42 176.1(3) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C39 C38 C43 C42 -0.3(6) . . . . ?
C37 C38 C43 C42 177.5(4) . . . . ?
C41 C42 C43 C38 -0.3(6) . . . . ?
O7 C44 C45 C46 7.1(5) . . . . ?
O6 C44 C45 C46 -170.9(3) . . . . ?
O7 C44 C45 C50 -175.9(4) . . . . ?
O6 C44 C45 C50 6.1(5) . . . . ?
C50 C45 C46 C47 0.0(5) . . . . ?
C44 C45 C46 C47 177.1(3) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C45 C46 C47 S2 -176.2(3) . . . . ?
O10 S2 C47 C46 -116.6(3) . . . . ?
O8 S2 C47 C46 4.3(3) . . . . ?
O9 S2 C47 C46 122.8(3) . . . . ?
O10 S2 C47 C48 67.0(3) . . . . ?
O8 S2 C47 C48 -172.1(3) . . . . ?
O9 S2 C47 C48 -53.6(3) . . . . ?
C46 C47 C48 C49 -0.2(6) . . . . ?
S2 C47 C48 C49 176.1(3) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C45 0.2(6) . . . . ?
C46 C45 C50 C49 -0.3(5) . . . . ?
C44 C45 C50 C49 -177.2(3) . . . . ?
