#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:27 +0100 (jue 24 de mar de 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505058.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_4505058
loop_
_publ_author_name
'Bourne, Susan A.'
'Hallale, Oren'
'Koch, Klaus R.'
_publ_section_title
;
 Hydrogen-Bonding Networks in a Bipodal Acyl-thiourea and Its NiII2:2
 Metallamacrocyclic Complex
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              307
_journal_paper_doi               10.1021/cg049877q
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C81 H86 N17 Ni2 O14 S4'
_chemical_formula_weight         1767.33
_chemical_name_systematic
; 
 cis-[Ni(L-S,O)(pyridine)2]2. pyridine/water solvate 
;
_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                97.30(3)
_cell_angle_beta                 100.30(3)
_cell_angle_gamma                100.52(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4807(19)
_cell_length_b                   12.993(3)
_cell_length_c                   18.474(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2171.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11143
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             923
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         11143
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+1.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                7637
_reflns_number_total             11143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049877qsi20040402_093600.cif
_cod_data_source_block           2
_cod_original_cell_volume        2171.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505058
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 0.90692(3) 0.92120(2) 0.679174(16) 0.02252(9) Uani 1 1 d . . .
O1A O 0.98422(19) 0.85230(13) 0.59389(9) 0.0270(4) Uani 1 1 d . . .
C2A C 1.0192(2) 0.76448(18) 0.58348(12) 0.0229(5) Uani 1 1 d . . .
N3A N 1.0474(2) 0.69989(16) 0.63265(11) 0.0290(5) Uani 1 1 d . . .
S4A S 0.86024(7) 0.75244(5) 0.72150(3) 0.02892(14) Uani 1 1 d . . .
N4A N 1.0901(2) 0.66250(17) 0.75018(11) 0.0316(5) Uani 1 1 d . . .
C4A C 1.0089(3) 0.70611(18) 0.69935(13) 0.0259(5) Uani 1 1 d . . .
N5A N 0.7011(2) 0.88745(16) 0.60271(11) 0.0303(5) Uani 1 1 d . . .
C6A C 0.6963(3) 0.9040(3) 0.53280(15) 0.0460(7) Uani 1 1 d . . .
H6A H 0.7851 0.9325 0.5187 0.055 Uiso 1 1 calc R . .
C7A C 0.5670(4) 0.8811(4) 0.48002(19) 0.0731(12) Uani 1 1 d . . .
H7A H 0.5668 0.8947 0.4307 0.088 Uiso 1 1 calc R . .
C8A C 0.4380(4) 0.8383(4) 0.5001(2) 0.0711(12) Uani 1 1 d . . .
H8A H 0.3481 0.8207 0.4644 0.085 Uiso 1 1 calc R . .
C9A C 0.4417(3) 0.8216(3) 0.57154(18) 0.0539(9) Uani 1 1 d . . .
H9A H 0.3543 0.7930 0.5868 0.065 Uiso 1 1 calc R . .
C10A C 0.5746(3) 0.8471(2) 0.62133(16) 0.0396(6) Uani 1 1 d . . .
H10A H 0.5767 0.8355 0.6712 0.048 Uiso 1 1 calc R . .
C11A C 1.0402(2) 0.72824(18) 0.50622(12) 0.0232(5) Uani 1 1 d . . .
C15A C 1.0794(3) 0.5962(2) 0.41191(15) 0.0390(7) Uani 1 1 d . . .
H15A H 1.0958 0.5273 0.3974 0.047 Uiso 1 1 calc R . .
C16A C 1.0689(3) 0.62886(19) 0.48508(14) 0.0316(6) Uani 1 1 d . . .
H16A H 1.0815 0.5830 0.5208 0.038 Uiso 1 1 calc R . .
C41A C 1.2126(3) 0.6165(2) 0.73205(15) 0.0385(6) Uani 1 1 d . . .
H412 H 1.1867 0.5809 0.6794 0.046 Uiso 1 1 calc R . .
H411 H 1.2299 0.5624 0.7639 0.046 Uiso 1 1 calc R . .
O42A O 1.4671(2) 0.6555(2) 0.72625(13) 0.0633(7) Uani 1 1 d . . .
H42A H 1.4455 0.6263 0.6813 0.076 Uiso 1 1 calc R . .
C42A C 1.3504(3) 0.7005(3) 0.74391(18) 0.0477(7) Uani 1 1 d . . .
H422 H 1.3333 0.7546 0.7121 0.057 Uiso 1 1 calc R . .
H421 H 1.3767 0.7360 0.7966 0.057 Uiso 1 1 calc R . .
C43A C 1.0677(3) 0.6635(2) 0.82673(13) 0.0349(6) Uani 1 1 d . . .
H431 H 1.0256 0.7253 0.8415 0.042 Uiso 1 1 calc R . .
H432 H 1.1636 0.6713 0.8609 0.042 Uiso 1 1 calc R . .
O44A O 0.9518(3) 0.5635(2) 0.91000(12) 0.0533(6) Uani 1 1 d . . .
C44A C 0.9663(4) 0.5628(2) 0.83425(16) 0.0448(7) Uani 1 1 d . . .
H441 H 0.8687 0.5566 0.8021 0.054 Uiso 1 1 calc R . .
H442 H 1.0060 0.5006 0.8174 0.054 Uiso 1 1 calc R . .
H44A H 1.041(5) 0.560(3) 0.937(2) 0.086(14) Uiso 1 1 d . . .
O1B O 0.9505(2) 1.06051(13) 0.64023(9) 0.0297(4) Uani 1 1 d . . .
C2B C 0.9522(3) 1.15300(18) 0.66987(12) 0.0237(5) Uani 1 1 d . . .
N3B N 0.9560(2) 1.19078(16) 0.74078(10) 0.0285(5) Uani 1 1 d . . .
S4B S 0.81217(7) 1.00650(5) 0.77600(3) 0.03028(15) Uani 1 1 d . . .
N4B N 0.9756(2) 1.18050(17) 0.86376(11) 0.0313(5) Uani 1 1 d . A .
C4B C 0.9239(3) 1.13091(19) 0.79258(12) 0.0254(5) Uani 1 1 d . . .
N5B N 1.1281(2) 0.96144(17) 0.74042(11) 0.0301(5) Uani 1 1 d . . .
C6B C 1.2349(3) 0.9953(2) 0.70477(17) 0.0426(7) Uani 1 1 d . . .
H6B H 1.2080 1.0064 0.6548 0.051 Uiso 1 1 calc R . .
C7B C 1.3808(3) 1.0146(3) 0.7371(2) 0.0565(9) Uani 1 1 d . . .
H7B H 1.4529 1.0382 0.7097 0.068 Uiso 1 1 calc R . .
C8B C 1.4216(4) 0.9997(3) 0.8089(2) 0.0640(10) Uani 1 1 d . . .
H8B H 1.5224 1.0124 0.8323 0.077 Uiso 1 1 calc R . .
C9B C 1.3141(4) 0.9659(3) 0.84698(18) 0.0543(8) Uani 1 1 d . . .
H9B H 1.3393 0.9548 0.8971 0.065 Uiso 1 1 calc R . .
C10B C 1.1691(3) 0.9483(2) 0.81094(15) 0.0361(6) Uani 1 1 d . . .
H10B H 1.0952 0.9260 0.8376 0.043 Uiso 1 1 calc R . .
C11B C 0.9548(3) 1.23371(18) 0.61826(12) 0.0241(5) Uani 1 1 d . . .
C12B C 0.9692(2) 1.20322(18) 0.54561(12) 0.0234(5) Uani 1 1 d . . .
H12B H 0.9857 1.1344 0.5311 0.028 Uiso 1 1 calc R . .
C16B C 0.9341(3) 1.3358(2) 0.63976(14) 0.0333(6) Uani 1 1 d . . .
H16B H 0.9292 1.3588 0.6900 0.040 Uiso 1 1 calc R . .
C41B C 1.0570(3) 1.2916(2) 0.87989(14) 0.0355(6) Uani 1 1 d . A .
H413 H 1.0480 1.3249 0.9296 0.043 Uiso 1 1 calc R . .
H414 H 1.0142 1.3315 0.8424 0.043 Uiso 1 1 calc R . .
O42B O 1.2879(3) 1.40679(18) 0.89600(14) 0.0636(7) Uani 1 1 d . A 1
H42B H 1.3584 1.4165 0.8741 0.076 Uiso 1 1 calc R A 1
C42B C 1.2148(3) 1.2975(3) 0.8783(2) 0.0532(8) Uani 1 1 d . . .
H423 H 1.2583 1.2571 0.9153 0.064 Uiso 1 1 calc R A 1
H424 H 1.2252 1.2665 0.8283 0.064 Uiso 1 1 calc R A 1
C43B C 0.9586(3) 1.1285(2) 0.92852(14) 0.0423(7) Uani 1 1 d . . .
H433 H 1.0452 1.1560 0.9697 0.051 Uiso 1 1 calc R B 1
H434 H 0.9485 1.0509 0.9151 0.051 Uiso 1 1 calc R B 1
O44B O 0.7976(4) 1.0946(3) 1.0136(2) 0.0641(13) Uiso 0.687(7) 1 d P C 1
C44B C 0.8134(7) 1.1544(4) 0.9536(3) 0.0501(14) Uiso 0.687(7) 1 d P C 1
O45B O 0.7174(10) 1.1097(7) 0.9419(5) 0.062(3) Uiso 0.313(7) 1 d P C 2
C45B C 0.8659(11) 1.1509(7) 0.9736(5) 0.028(2) Uiso 0.313(7) 1 d P C 2
N1G N 0.6534(3) 0.8788(2) 0.94783(19) 0.0647(8) Uani 1 1 d . . .
C2G C 0.7107(4) 0.8135(3) 0.90684(19) 0.0559(9) Uani 1 1 d . . .
H2G H 0.7871 0.8437 0.8840 0.067 Uiso 1 1 calc R . .
C3G C 0.6684(4) 0.7070(3) 0.8951(2) 0.0641(10) Uani 1 1 d . . .
H3G H 0.7166 0.6639 0.8667 0.077 Uiso 1 1 calc R . .
C4G C 0.5540(4) 0.6618(3) 0.9252(2) 0.0676(11) Uani 1 1 d . . .
H4G H 0.5218 0.5869 0.9185 0.081 Uiso 1 1 calc R . .
C5G C 0.4871(4) 0.7291(3) 0.96581(18) 0.0576(9) Uani 1 1 d . . .
H5G H 0.4055 0.7014 0.9860 0.069 Uiso 1 1 calc R . .
C6G C 0.5409(4) 0.8348(3) 0.9759(2) 0.0575(9) Uani 1 1 d . . .
H6G H 0.4962 0.8804 1.0045 0.069 Uiso 1 1 calc R . .
N7G N 1.4512(7) 0.5458(5) 0.5814(4) 0.0553(15) Uiso 0.50 1 d P . 1
C8G C 1.5780(9) 0.5741(5) 0.5572(4) 0.0414(15) Uiso 0.50 1 d P . 1
C9G C 1.6063(10) 0.5268(7) 0.4906(5) 0.065(2) Uiso 0.50 1 d P . 1
C10G C 1.4918(14) 0.4480(8) 0.4445(5) 0.070(2) Uiso 0.50 1 d P . 1
C11G C 1.3632(10) 0.4203(7) 0.4717(6) 0.066(2) Uiso 0.50 1 d P . 1
C12G C 1.3448(9) 0.4666(7) 0.5387(5) 0.065(2) Uiso 0.50 1 d P . 1
N13G N 1.5073(11) 1.3945(6) 0.8145(4) 0.0624(18) Uiso 0.532(8) 1 d P D 1
C14G C 1.5064(11) 1.4152(8) 0.7468(5) 0.086(3) Uiso 0.532(8) 1 d P D 1
H14G H 1.4646 1.4727 0.7328 0.104 Uiso 0.532(8) 1 calc PR D 1
C15G C 1.5646(10) 1.3567(8) 0.6932(5) 0.076(3) Uiso 0.532(8) 1 d P D 1
H15G H 1.5573 1.3699 0.6433 0.092 Uiso 0.532(8) 1 calc PR D 1
C16G C 1.6320(8) 1.2797(6) 0.7190(5) 0.0491(18) Uiso 0.532(8) 1 d P D 1
H16G H 1.6758 1.2387 0.6866 0.059 Uiso 0.532(8) 1 calc PR D 1
C17G C 1.6372(8) 1.2613(6) 0.7893(4) 0.0576(19) Uiso 0.532(8) 1 d P D 1
H17G H 1.6845 1.2080 0.8067 0.069 Uiso 0.532(8) 1 calc PR D 1
C18G C 1.5759(9) 1.3181(8) 0.8336(5) 0.066(2) Uiso 0.532(8) 1 d P D 1
H18G H 1.5808 1.3035 0.8830 0.079 Uiso 0.532(8) 1 calc PR D 1
N19G N 1.4473(10) 1.3876(6) 0.7939(5) 0.060(2) Uiso 0.468(8) 1 d P D 2
C20G C 1.3986(13) 1.3658(9) 0.7222(6) 0.086(3) Uiso 0.468(8) 1 d P D 2
H20G H 1.3106 1.3873 0.7032 0.104 Uiso 0.468(8) 1 calc PR D 2
C21G C 1.4616(13) 1.3153(8) 0.6720(6) 0.084(3) Uiso 0.468(8) 1 d P D 2
H21G H 1.4155 1.2990 0.6207 0.101 Uiso 0.468(8) 1 calc PR D 2
C22G C 1.5850(15) 1.2899(11) 0.6949(8) 0.090(4) Uiso 0.468(8) 1 d P D 2
H22G H 1.6320 1.2576 0.6596 0.108 Uiso 0.468(8) 1 calc PR D 2
C23G C 1.6511(12) 1.3086(10) 0.7702(7) 0.086(3) Uiso 0.468(8) 1 d P D 2
H23G H 1.7412 1.2887 0.7875 0.103 Uiso 0.468(8) 1 calc PR D 2
C24G C 1.5728(12) 1.3615(10) 0.8221(6) 0.072(3) Uiso 0.468(8) 1 d P D 2
H24G H 1.6117 1.3764 0.8743 0.086 Uiso 0.468(8) 1 calc PR D 2
O1W O 1.2078(3) 1.54461(18) 0.99879(13) 0.0482(5) Uani 1 1 d D . .
H1W H 1.243(6) 1.491(4) 0.970(3) 0.13(2) Uiso 1 1 d D . .
H2W H 1.183(4) 1.511(3) 1.0305(19) 0.059(11) 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'
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'
Ni Ni 0.3393 1.1124 '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
O1A Ni1 O1B 88.15(7) . .
O1A Ni1 N5A 85.83(8) . .
O1B Ni1 N5A 86.93(8) . .
O1A Ni1 N5B 86.89(8) . .
O1B Ni1 N5B 86.82(8) . .
N5A Ni1 N5B 170.55(8) . .
O1A Ni1 S4B 177.68(5) . .
O1B Ni1 S4B 89.97(5) . .
N5A Ni1 S4B 92.72(6) . .
N5B Ni1 S4B 94.35(7) . .
O1A Ni1 S4A 89.41(5) . .
O1B Ni1 S4A 177.55(5) . .
N5A Ni1 S4A 93.18(7) . .
N5B Ni1 S4A 92.77(7) . .
S4B Ni1 S4A 92.48(3) . .
C2A O1A Ni1 130.51(15) . .
O1A C2A N3A 128.8(2) . .
O1A C2A C11A 116.0(2) . .
N3A C2A C11A 115.2(2) . .
C2A N3A C4A 124.5(2) . .
C4A S4A Ni1 98.40(8) . .
C4A N4A C43A 122.8(2) . .
C4A N4A C41A 120.9(2) . .
C43A N4A C41A 116.2(2) . .
N3A C4A N4A 114.5(2) . .
N3A C4A S4A 126.18(19) . .
N4A C4A S4A 119.08(18) . .
C6A N5A C10A 117.8(2) . .
C6A N5A Ni1 119.50(19) . .
C10A N5A Ni1 122.72(18) . .
N5A C6A C7A 122.4(3) . .
C6A C7A C8A 119.0(3) . .
C9A C8A C7A 119.0(3) . .
C8A C9A C10A 118.7(3) . .
N5A C10A C9A 123.1(3) . .
C16A C11A C12B 119.0(2) . 2_776
C16A C11A C2A 122.2(2) . .
C12B C11A C2A 118.7(2) 2_776 .
C16B C15A C16A 120.0(2) 2_776 .
C11A C16A C15A 120.4(2) . .
N4A C41A C42A 111.2(2) . .
O42A C42A C41A 110.7(3) . .
N4A C43A C44A 111.7(2) . .
O44A C44A C43A 110.6(2) . .
C2B O1B Ni1 130.06(15) . .
O1B C2B N3B 129.4(2) . .
O1B C2B C11B 115.2(2) . .
N3B C2B C11B 115.4(2) . .
C2B N3B C4B 124.9(2) . .
C4B S4B Ni1 100.37(9) . .
C4B N4B C43B 123.3(2) . .
C4B N4B C41B 120.4(2) . .
C43B N4B C41B 116.3(2) . .
N3B C4B N4B 114.4(2) . .
N3B C4B S4B 126.38(18) . .
N4B C4B S4B 118.89(18) . .
C10B N5B C6B 117.1(2) . .
C10B N5B Ni1 124.23(18) . .
C6B N5B Ni1 118.48(18) . .
N5B C6B C7B 123.1(3) . .
C8B C7B C6B 119.3(3) . .
C7B C8B C9B 118.8(3) . .
C8B C9B C10B 118.8(3) . .
N5B C10B C9B 122.9(3) . .
C12B C11B C16B 119.1(2) . .
C12B C11B C2B 118.7(2) . .
C16B C11B C2B 122.0(2) . .
C11B C12B C11A 121.1(2) . 2_776
C15A C16B C11B 120.2(2) 2_776 .
N4B C41B C42B 110.8(2) . .
O42B C42B C41B 107.9(3) . .
C45B C43B N4B 122.9(5) . .
C45B C43B C44B 20.4(4) . .
N4B C43B C44B 106.9(3) . .
O44B C44B C43B 103.9(4) . .
C43B C45B O45B 114.1(7) . .
C2G N1G C6G 116.6(3) . .
N1G C2G C3G 124.4(3) . .
C2G C3G C4G 118.7(4) . .
C3G C4G C5G 118.0(3) . .
C6G C5G C4G 118.4(3) . .
N1G C6G C5G 123.7(3) . .
C10G N7G C12G 100.7(12) 2_866 .
C10G N7G C8G 18.4(9) 2_866 .
C12G N7G C8G 118.4(7) . .
C10G N7G C9G 69.4(10) 2_866 2_866
C12G N7G C9G 31.4(4) . 2_866
C8G N7G C9G 87.5(6) . 2_866
C10G C8G C11G 137.9(17) 2_866 2_866
C10G C8G N7G 21.9(11) 2_866 .
C11G C8G N7G 159.8(11) 2_866 .
C10G C8G C9G 103.2(13) 2_866 .
C11G C8G C9G 36.7(8) 2_866 .
N7G C8G C9G 124.3(8) . .
C10G C8G C9G 27.6(11) 2_866 2_866
C11G C8G C9G 111.3(9) 2_866 2_866
N7G C8G C9G 48.8(5) . 2_866
C9G C8G C9G 75.7(6) . 2_866
C12G C9G C11G 110.2(16) 2_866 2_866
C12G C9G C8G 144.7(14) 2_866 .
C11G C9G C8G 34.7(8) 2_866 .
C12G C9G C10G 96.4(13) 2_866 .
C11G C9G C10G 150.1(13) 2_866 .
C8G C9G C10G 116.9(8) . .
C12G C9G N7G 65.2(10) 2_866 2_866
C11G C9G N7G 168.7(12) 2_866 2_866
C8G C9G N7G 147.8(8) . 2_866
C10G C9G N7G 31.3(5) . 2_866
C12G C9G C10G 162.9(13) 2_866 2_866
C11G C9G C10G 56.8(9) 2_866 2_866
C8G C9G C10G 22.7(4) . 2_866
C10G C9G C10G 94.2(8) . 2_866
N7G C9G C10G 125.1(8) 2_866 2_866
C12G C9G C8G 108.4(12) 2_866 2_866
C11G C9G C8G 137.6(11) 2_866 2_866
C8G C9G C8G 104.3(6) . 2_866
C10G C9G C8G 12.6(5) . 2_866
N7G C9G C8G 43.7(4) 2_866 2_866
C10G C9G C8G 81.6(5) 2_866 2_866
C8G C10G N7G 139.7(19) 2_866 2_866
C8G C10G C11G 23.6(10) 2_866 .
N7G C10G C11G 163.3(15) 2_866 .
C8G C10G C9G 139.8(16) 2_866 .
N7G C10G C9G 79.2(12) 2_866 .
C11G C10G C9G 117.1(9) . .
C8G C10G C9G 54.1(11) 2_866 2_866
N7G C10G C9G 162.8(14) 2_866 2_866
C11G C10G C9G 31.6(4) . 2_866
C9G C10G C9G 85.8(8) . 2_866
C8G C10G C12G 164.1(15) 2_866 2_866
N7G C10G C12G 52.1(10) 2_866 2_866
C11G C10G C12G 143.9(9) . 2_866
C9G C10G C12G 27.2(5) . 2_866
C9G C10G C12G 112.3(8) 2_866 2_866
C8G C11G C9G 108.6(14) 2_866 2_866
C8G C11G C12G 140.8(12) 2_866 .
C9G C11G C12G 32.4(8) 2_866 .
C8G C11G C10G 18.5(7) 2_866 .
C9G C11G C10G 91.6(10) 2_866 .
C12G C11G C10G 123.1(9) . .
C9G C12G N7G 83.5(11) 2_866 .
C9G C12G C11G 37.4(9) 2_866 .
N7G C12G C11G 120.1(8) . .
C9G C12G C10G 56.4(10) 2_866 2_866
N7G C12G C10G 27.2(4) . 2_866
C11G C12G C10G 92.9(8) . 2_866
C14G N13G C18G 116.2(8) . .
N13G C14G C15G 123.8(9) . .
C16G C15G C14G 114.7(8) . .
C17G C16G C15G 121.1(8) . .
C18G C17G C16G 119.0(8) . .
C17G C18G N13G 125.0(8) . .
C20G N19G C24G 118.5(9) . .
N19G C20G C21G 126.0(11) . .
C22G C21G C20G 119.0(12) . .
C21G C22G C23G 121.5(13) . .
C22G C23G C24G 116.2(11) . .
N19G C24G C23G 118.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1A 2.0285(17) .
Ni1 O1B 2.0319(17) .
Ni1 N5A 2.131(2) .
Ni1 N5B 2.133(2) .
Ni1 S4B 2.3810(9) .
Ni1 S4A 2.4126(9) .
O1A C2A 1.247(3) .
C2A N3A 1.338(3) .
C2A C11A 1.505(3) .
N3A C4A 1.343(3) .
S4A C4A 1.724(3) .
N4A C4A 1.353(3) .
N4A C43A 1.466(3) .
N4A C41A 1.469(3) .
N5A C6A 1.330(3) .
N5A C10A 1.340(3) .
C6A C7A 1.381(4) .
C7A C8A 1.381(5) .
C8A C9A 1.361(5) .
C9A C10A 1.378(4) .
C11A C16A 1.390(3) .
C11A C12B 1.390(3) 2_776
C15A C16B 1.385(4) 2_776
C15A C16A 1.391(4) .
C41A C42A 1.504(4) .
O42A C42A 1.410(4) .
C43A C44A 1.513(4) .
O44A C44A 1.429(3) .
O1B C2B 1.252(3) .
C2B N3B 1.331(3) .
C2B C11B 1.504(3) .
N3B C4B 1.349(3) .
S4B C4B 1.721(3) .
N4B C4B 1.350(3) .
N4B C43B 1.466(3) .
N4B C41B 1.474(3) .
N5B C10B 1.333(3) .
N5B C6B 1.343(3) .
C6B C7B 1.368(4) .
C7B C8B 1.363(5) .
C8B C9B 1.378(5) .
C9B C10B 1.380(4) .
C11B C12B 1.388(3) .
C11B C16B 1.395(3) .
C12B C11A 1.390(3) 2_776
C16B C15A 1.385(4) 2_776
C41B C42B 1.489(4) .
O42B C42B 1.430(4) .
C43B C45B 1.359(9) .
C43B C44B 1.606(7) .
O44B C44B 1.447(7) .
O45B C45B 1.401(13) .
N1G C2G 1.319(5) .
N1G C6G 1.335(4) .
C2G C3G 1.346(5) .
C3G C4G 1.377(5) .
C4G C5G 1.391(5) .
C5G C6G 1.351(5) .
N7G C10G 0.784(10) 2_866
N7G C12G 1.353(10) .
N7G C8G 1.361(10) .
N7G C9G 1.481(12) 2_866
C8G C10G 0.665(10) 2_866
C8G C11G 0.839(9) 2_866
C8G C9G 1.396(12) .
C8G C9G 1.967(11) 2_866
C9G C12G 0.776(10) 2_866
C9G C11G 0.880(10) 2_866
C9G C10G 1.412(13) .
C9G N7G 1.481(12) 2_866
C9G C10G 1.679(14) 2_866
C9G C8G 1.967(11) 2_866
C10G C8G 0.665(10) 2_866
C10G N7G 0.784(10) 2_866
C10G C11G 1.406(14) .
C10G C9G 1.679(14) 2_866
C10G C12G 1.685(15) 2_866
C11G C8G 0.839(9) 2_866
C11G C9G 0.880(10) 2_866
C11G C12G 1.360(13) .
C12G C9G 0.776(10) 2_866
C12G C10G 1.685(15) 2_866
N13G C14G 1.311(11) .
N13G C18G 1.332(12) .
C14G C15G 1.422(12) .
C15G C16G 1.372(13) .
C16G C17G 1.345(11) .
C17G C18G 1.313(10) .
N19G C20G 1.299(12) .
N19G C24G 1.331(14) .
C20G C21G 1.354(14) .
C21G C22G 1.287(16) .
C22G C23G 1.390(17) .
C23G C24G 1.488(16) .
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_4
O1B Ni1 O1A C2A 166.2(2) . .
N5A Ni1 O1A C2A -106.7(2) . .
N5B Ni1 O1A C2A 79.3(2) . .
S4B Ni1 O1A C2A -158.0(12) . .
S4A Ni1 O1A C2A -13.5(2) . .
Ni1 O1A C2A N3A -16.7(4) . .
Ni1 O1A C2A C11A 166.74(15) . .
O1A C2A N3A C4A 17.0(4) . .
C11A C2A N3A C4A -166.4(2) . .
O1A Ni1 S4A C4A 35.77(10) . .
O1B Ni1 S4A C4A 29.1(13) . .
N5A Ni1 S4A C4A 121.56(10) . .
N5B Ni1 S4A C4A -51.09(10) . .
S4B Ni1 S4A C4A -145.57(9) . .
C2A N3A C4A N4A -157.1(2) . .
C2A N3A C4A S4A 29.0(4) . .
C43A N4A C4A N3A 178.5(2) . .
C41A N4A C4A N3A 2.1(3) . .
C43A N4A C4A S4A -7.1(3) . .
C41A N4A C4A S4A 176.47(19) . .
Ni1 S4A C4A N3A -52.6(2) . .
Ni1 S4A C4A N4A 133.75(19) . .
O1A Ni1 N5A C6A -42.4(2) . .
O1B Ni1 N5A C6A 46.0(2) . .
N5B Ni1 N5A C6A -2.7(6) . .
S4B Ni1 N5A C6A 135.8(2) . .
S4A Ni1 N5A C6A -131.6(2) . .
O1A Ni1 N5A C10A 135.7(2) . .
O1B Ni1 N5A C10A -135.9(2) . .
N5B Ni1 N5A C10A 175.5(4) . .
S4B Ni1 N5A C10A -46.1(2) . .
S4A Ni1 N5A C10A 46.6(2) . .
C10A N5A C6A C7A 0.1(5) . .
Ni1 N5A C6A C7A 178.3(3) . .
N5A C6A C7A C8A -0.9(6) . .
C6A C7A C8A C9A 1.2(7) . .
C7A C8A C9A C10A -0.7(6) . .
C6A N5A C10A C9A 0.5(4) . .
Ni1 N5A C10A C9A -177.7(2) . .
C8A C9A C10A N5A -0.1(5) . .
O1A C2A C11A C16A -175.3(2) . .
N3A C2A C11A C16A 7.7(3) . .
O1A C2A C11A C12B 4.8(3) . 2_776
N3A C2A C11A C12B -172.2(2) . 2_776
C12B C11A C16A C15A -3.8(4) 2_776 .
C2A C11A C16A C15A 176.3(2) . .
C16B C15A C16A C11A 2.1(4) 2_776 .
C4A N4A C41A C42A 84.1(3) . .
C43A N4A C41A C42A -92.5(3) . .
N4A C41A C42A O42A -179.9(2) . .
C4A N4A C43A C44A 94.1(3) . .
C41A N4A C43A C44A -89.3(3) . .
N4A C43A C44A O44A 177.3(2) . .
O1A Ni1 O1B C2B -168.4(2) . .
N5A Ni1 O1B C2B 105.7(2) . .
N5B Ni1 O1B C2B -81.4(2) . .
S4B Ni1 O1B C2B 13.0(2) . .
S4A Ni1 O1B C2B -161.6(12) . .
Ni1 O1B C2B N3B 15.6(4) . .
Ni1 O1B C2B C11B -166.46(15) . .
O1B C2B N3B C4B -16.8(4) . .
C11B C2B N3B C4B 165.3(2) . .
O1A Ni1 S4B C4B -69.4(13) . .
O1B Ni1 S4B C4B -33.69(10) . .
N5A Ni1 S4B C4B -120.61(11) . .
N5B Ni1 S4B C4B 53.12(10) . .
S4A Ni1 S4B C4B 146.08(9) . .
C2B N3B C4B N4B 161.2(2) . .
C2B N3B C4B S4B -25.3(4) . .
C43B N4B C4B N3B -177.3(2) . .
C41B N4B C4B N3B 1.1(3) . .
C43B N4B C4B S4B 8.8(4) . .
C41B N4B C4B S4B -172.82(19) . .
Ni1 S4B C4B N3B 48.3(2) . .
Ni1 S4B C4B N4B -138.56(19) . .
O1A Ni1 N5B C10B -134.3(2) . .
O1B Ni1 N5B C10B 137.4(2) . .
N5A Ni1 N5B C10B -173.9(4) . .
S4B Ni1 N5B C10B 47.7(2) . .
S4A Ni1 N5B C10B -45.0(2) . .
O1A Ni1 N5B C6B 40.9(2) . .
O1B Ni1 N5B C6B -47.4(2) . .
N5A Ni1 N5B C6B 1.2(6) . .
S4B Ni1 N5B C6B -137.1(2) . .
S4A Ni1 N5B C6B 130.2(2) . .
C10B N5B C6B C7B 1.2(4) . .
Ni1 N5B C6B C7B -174.4(3) . .
N5B C6B C7B C8B -0.4(5) . .
C6B C7B C8B C9B -0.2(6) . .
C7B C8B C9B C10B 0.0(6) . .
C6B N5B C10B C9B -1.4(4) . .
Ni1 N5B C10B C9B 173.8(2) . .
C8B C9B C10B N5B 0.9(5) . .
O1B C2B C11B C12B -6.0(3) . .
N3B C2B C11B C12B 172.2(2) . .
O1B C2B C11B C16B 169.9(2) . .
N3B C2B C11B C16B -11.9(3) . .
C16B C11B C12B C11A -1.5(3) . 2_776
C2B C11B C12B C11A 174.5(2) . 2_776
C12B C11B C16B C15A 3.3(4) . 2_776
C2B C11B C16B C15A -172.6(3) . 2_776
C4B N4B C41B C42B -84.4(3) . .
C43B N4B C41B C42B 94.1(3) . .
N4B C41B C42B O42B -178.7(2) . .
C4B N4B C43B C45B -108.1(6) . .
C41B N4B C43B C45B 73.4(6) . .
C4B N4B C43B C44B -94.1(4) . .
C41B N4B C43B C44B 87.4(3) . .
C45B C43B C44B O44B -39.7(12) . .
N4B C43B C44B O44B 175.9(3) . .
N4B C43B C45B O45B 73.7(8) . .
C44B C43B C45B O45B 32.1(11) . .
C6G N1G C2G C3G -3.6(5) . .
N1G C2G C3G C4G 2.6(6) . .
C2G C3G C4G C5G 0.5(5) . .
C3G C4G C5G C6G -2.3(5) . .
C2G N1G C6G C5G 1.6(5) . .
C4G C5G C6G N1G 1.3(5) . .
C12G N7G C8G C10G 17(3) . 2_866
C9G N7G C8G C10G 11(3) 2_866 2_866
C10G N7G C8G C11G 0(3) 2_866 2_866
C12G N7G C8G C11G 17(3) . 2_866
C9G N7G C8G C11G 12(3) 2_866 2_866
C10G N7G C8G C9G -17(3) 2_866 .
C12G N7G C8G C9G 0.1(10) . .
C9G N7G C8G C9G -5.4(10) 2_866 .
C10G N7G C8G C9G -11(3) 2_866 2_866
C12G N7G C8G C9G 5.5(6) . 2_866
C10G C8G C9G C12G 155(2) 2_866 2_866
C11G C8G C9G C12G -8(2) 2_866 2_866
N7G C8G C9G C12G 162(2) . 2_866
C9G C8G C9G C12G 158(2) 2_866 2_866
C10G C8G C9G C11G 164(2) 2_866 2_866
N7G C8G C9G C11G 170.2(15) . 2_866
C9G C8G C9G C11G 166.0(15) 2_866 2_866
C10G C8G C9G C10G -3.2(18) 2_866 .
C11G C8G C9G C10G -167.1(16) 2_866 .
N7G C8G C9G C10G 3.1(12) . .
C9G C8G C9G C10G -1.1(6) 2_866 .
C10G C8G C9G N7G 4(2) 2_866 2_866
C11G C8G C9G N7G -160(2) 2_866 2_866
N7G C8G C9G N7G 10.2(18) . 2_866
C9G C8G C9G N7G 6.0(11) 2_866 2_866
C11G C8G C9G C10G -164(2) 2_866 2_866
N7G C8G C9G C10G 6.3(10) . 2_866
C9G C8G C9G C10G 2.1(12) 2_866 2_866
C10G C8G C9G C8G -2.1(12) 2_866 2_866
C11G C8G C9G C8G -166.0(15) 2_866 2_866
N7G C8G C9G C8G 4.2(8) . 2_866
C9G C8G C9G C8G 0.0 2_866 2_866
C12G C9G C10G C8G -163(2) 2_866 2_866
C11G C9G C10G C8G -10(4) 2_866 2_866
C8G C9G C10G C8G 5(3) . 2_866
N7G C9G C10G C8G -168(3) 2_866 2_866
C10G C9G C10G C8G 4(2) 2_866 2_866
C12G C9G C10G N7G 5.0(13) 2_866 2_866
C11G C9G C10G N7G 158(2) 2_866 2_866
C8G C9G C10G N7G 172.8(9) . 2_866
C10G C9G C10G N7G 171.5(12) 2_866 2_866
C8G C9G C10G N7G 168(3) 2_866 2_866
C12G C9G C10G C11G -171.3(11) 2_866 .
C11G C9G C10G C11G -18(3) 2_866 .
C8G C9G C10G C11G -3.5(13) . .
N7G C9G C10G C11G -176.3(15) 2_866 .
C10G C9G C10G C11G -4.7(8) 2_866 .
C8G C9G C10G C11G -8.3(17) 2_866 .
C12G C9G C10G C9G -166.5(13) 2_866 2_866
C11G C9G C10G C9G -14(2) 2_866 2_866
C8G C9G C10G C9G 1.2(7) . 2_866
N7G C9G C10G C9G -171.5(12) 2_866 2_866
C10G C9G C10G C9G 0.0 2_866 2_866
C8G C9G C10G C9G -4(2) 2_866 2_866
C11G C9G C10G C12G 153(3) 2_866 2_866
C8G C9G C10G C12G 167.8(16) . 2_866
N7G C9G C10G C12G -5.0(13) 2_866 2_866
C10G C9G C10G C12G 166.5(13) 2_866 2_866
C8G C9G C10G C12G 163(2) 2_866 2_866
N7G C10G C11G C8G -1(4) 2_866 2_866
C9G C10G C11G C8G 167(3) . 2_866
C9G C10G C11G C8G 158(3) 2_866 2_866
C12G C10G C11G C8G 160(3) 2_866 2_866
C8G C10G C11G C9G -158(3) 2_866 2_866
N7G C10G C11G C9G -158(4) 2_866 2_866
C9G C10G C11G C9G 9.0(14) . 2_866
C12G C10G C11G C9G 2.2(17) 2_866 2_866
C8G C10G C11G C12G -166(3) 2_866 .
N7G C10G C11G C12G -166(4) 2_866 .
C9G C10G C11G C12G 1.0(13) . .
C9G C10G C11G C12G -8.0(8) 2_866 .
C12G C10G C11G C12G -5.7(19) 2_866 .
C10G N7G C12G C9G -5.2(14) 2_866 2_866
C8G N7G C12G C9G -10.5(12) . 2_866
C10G N7G C12G C11G 2.6(14) 2_866 .
C8G N7G C12G C11G -2.7(11) . .
C9G N7G C12G C11G 7.8(8) 2_866 .
C8G N7G C12G C10G -5.3(9) . 2_866
C9G N7G C12G C10G 5.2(14) 2_866 2_866
C8G C11G C12G C9G 8(2) 2_866 2_866
C10G C11G C12G C9G 15.0(15) . 2_866
C8G C11G C12G N7G -5(2) 2_866 .
C9G C11G C12G N7G -12.8(14) 2_866 .
C10G C11G C12G N7G 2.2(13) . .
C8G C11G C12G C10G -3.8(18) 2_866 2_866
C9G C11G C12G C10G -11.6(13) 2_866 2_866
C10G C11G C12G C10G 3.4(11) . 2_866
C18G N13G C14G C15G 4.4(14) . .
N13G C14G C15G C16G -4.2(14) . .
C14G C15G C16G C17G 1.7(12) . .
C15G C16G C17G C18G 0.3(12) . .
C16G C17G C18G N13G -0.1(13) . .
C14G N13G C18G C17G -2.2(14) . .
C24G N19G C20G C21G 2.1(17) . .
N19G C20G C21G C22G -3.6(18) . .
C20G C21G C22G C23G 3.1(19) . .
C21G C22G C23G C24G -1.3(18) . .
C20G N19G C24G C23G -0.1(15) . .
C22G C23G C24G N19G -0.3(16) . .
