#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207963.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_7207963
loop_
_publ_author_name
'Ke, Chun-Hung'
'Lee, Hon Man'
_publ_section_title
;
 Nickel coordination polymers with {48.62} and bnn topologies constructed
 from common square-pyramidal 5-connected nodes
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4157
_journal_paper_doi               10.1039/c2ce06634c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C38 H27 N6 Ni O8 S), 2(H O0.50)'
_chemical_formula_sum            'C76 H56 N12 Ni2 O17 S2'
_chemical_formula_weight         1590.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.623(18)
_cell_angle_beta                 94.382(19)
_cell_angle_gamma                114.218(12)
_cell_formula_units_Z            1
_cell_length_a                   9.2237(18)
_cell_length_b                   11.182(2)
_cell_length_c                   19.434(5)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.2
_cell_volume                     1778.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19214
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.8506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3908
_reflns_number_total             7361
_reflns_threshold_expression     I>2σ
_cod_data_source_file            c2ce06634c.txt
_cod_data_source_block           chk427
_cod_database_code               7207963
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
C1 C 0.0697(6) 0.8375(5) 0.5211(3) 0.0523(14) Uani 1 1 d .
H1 H -0.0400 0.8205 0.5212 0.063 Uiso 1 1 calc R
C2 C 0.1711(6) 0.9481(5) 0.5000(3) 0.0446(13) Uani 1 1 d .
H2 H 0.1315 1.0080 0.4860 0.053 Uiso 1 1 calc R
C4 C 0.5544(5) 0.9139(4) 0.5237(2) 0.0327(11) Uani 1 1 d .
C5 C 0.3919(5) 0.8852(4) 0.5231(2) 0.0315(11) Uani 1 1 d .
C6 C 0.2819(6) 0.7719(5) 0.5441(2) 0.0402(12) Uani 1 1 d .
H6 H 0.3182 0.7112 0.5596 0.048 Uiso 1 1 calc R
C7 C 0.1260(6) 0.7480(5) 0.5427(3) 0.0512(14) Uani 1 1 d .
H7 H 0.0536 0.6702 0.5564 0.061 Uiso 1 1 calc R
C8 C 0.6040(6) 0.7072(5) 0.5201(2) 0.0387(12) Uani 1 1 d .
H8 H 0.5643 0.6631 0.4718 0.046 Uiso 1 1 calc R
C9 C 0.6632(5) 0.6625(4) 0.5711(2) 0.0334(11) Uani 1 1 d .
H9 H 0.6713 0.5795 0.5641 0.040 Uiso 1 1 calc R
C10 C 0.6784(5) 0.8530(4) 0.6211(2) 0.0327(11) Uani 1 1 d .
H10 H 0.6989 0.9318 0.6553 0.039 Uiso 1 1 calc R
C11 C 0.4878(5) 0.7764(5) 0.7567(2) 0.0362(11) Uani 1 1 d .
H11 H 0.4339 0.7265 0.7105 0.043 Uiso 1 1 calc R
C12 C 0.4186(5) 0.8221(5) 0.8073(2) 0.0421(13) Uani 1 1 d .
H12A H 0.3107 0.8120 0.8033 0.051 Uiso 1 1 calc R
C13 C 0.6691(5) 0.8760(5) 0.8464(2) 0.0363(11) Uani 1 1 d .
H13 H 0.7688 0.9122 0.8775 0.044 Uiso 1 1 calc R
C14 C 0.5666(7) 1.2769(5) 0.9068(3) 0.0563(15) Uani 1 1 d .
H14 H 0.5885 1.3282 0.8714 0.068 Uiso 1 1 calc R
C15 C 0.5543(6) 1.1502(5) 0.8926(3) 0.0482(13) Uani 1 1 d .
H15 H 0.5652 1.1122 0.8469 0.058 Uiso 1 1 calc R
C16 C 0.5253(5) 1.0739(5) 0.9455(2) 0.0349(11) Uani 1 1 d .
C17 C 0.5185(5) 0.9440(5) 0.9342(2) 0.0328(11) Uani 1 1 d .
C18 C 0.4946(5) 0.8692(5) 0.9862(2) 0.0354(11) Uani 1 1 d .
C19 C 0.4833(6) 0.7356(5) 0.9744(3) 0.0434(12) Uani 1 1 d .
H19 H 0.4972 0.6958 0.9297 0.052 Uiso 1 1 calc R
C20 C 0.4531(6) 0.6663(5) 1.0256(3) 0.0538(14) Uani 1 1 d .
H20 H 0.4447 0.5774 1.0165 0.065 Uiso 1 1 calc R
C21 C 1.0486(5) 0.8651(5) 0.8784(2) 0.0371(11) Uani 1 1 d .
H21 H 1.0967 0.9552 0.8727 0.044 Uiso 1 1 calc R
C22 C 1.0939(5) 0.8219(5) 0.9329(2) 0.0396(12) Uani 1 1 d .
H22 H 1.1773 0.8738 0.9720 0.048 Uiso 1 1 calc R
C23 C 0.8938(5) 0.6555(4) 0.8591(2) 0.0382(12) Uani 1 1 d .
H23 H 0.8125 0.5679 0.8385 0.046 Uiso 1 1 calc R
C24 C 1.1835(7) 0.4124(6) 0.8473(3) 0.0649(17) Uani 1 1 d .
H24 H 1.2280 0.4152 0.8048 0.078 Uiso 1 1 calc R
C25 C 1.1222(6) 0.5006(5) 0.8696(2) 0.0512(14) Uani 1 1 d .
H25 H 1.1226 0.5635 0.8422 0.061 Uiso 1 1 calc R
C26 C 1.0571(6) 0.5000(5) 0.9338(2) 0.0387(12) Uani 1 1 d .
C27 C 0.9975(6) 0.5918(5) 0.9611(2) 0.0375(12) Uani 1 1 d .
C28 C 0.9409(6) 0.5955(5) 1.0257(2) 0.0399(12) Uani 1 1 d .
C29 C 0.8769(6) 0.6869(5) 1.0523(3) 0.0518(14) Uani 1 1 d .
H29 H 0.8761 0.7515 1.0263 0.062 Uiso 1 1 calc R
C30 C 0.8176(7) 0.6841(6) 1.1135(3) 0.0677(17) Uani 1 1 d .
H30 H 0.7765 0.7467 1.1304 0.081 Uiso 1 1 calc R
C31 C 0.0297(6) 0.3720(5) 0.6453(3) 0.0412(12) Uani 1 1 d .
C32 C 0.4024(5) 0.3242(4) 0.6896(2) 0.0273(10) Uani 1 1 d .
C33 C 0.3415(5) 0.1999(4) 0.7063(2) 0.0312(10) Uani 1 1 d .
H33 H 0.4123 0.1632 0.7206 0.037 Uiso 1 1 calc R
C34 C 0.1765(5) 0.1282(4) 0.7021(2) 0.0294(10) Uani 1 1 d .
C35 C 0.0752(5) 0.1825(4) 0.6798(2) 0.0333(11) Uani 1 1 d .
H35 H -0.0379 0.1338 0.6767 0.040 Uiso 1 1 calc R
C36 C 0.1372(5) 0.3075(4) 0.6620(2) 0.0320(11) Uani 1 1 d .
C37 C 0.3026(5) 0.3799(4) 0.6672(2) 0.0305(10) Uani 1 1 d .
H37 H 0.3464 0.4657 0.6556 0.037 Uiso 1 1 calc R
C43 C 0.1111(5) -0.0059(4) 0.7229(2) 0.0320(11) Uani 1 1 d .
C60 C 0.3364(5) 0.9757(4) 0.4987(2) 0.0313(11) Uani 1 1 d .
N1 N 0.6134(4) 0.8285(3) 0.55264(17) 0.0302(9) Uani 1 1 d .
N2 N 0.7097(4) 0.7540(3) 0.63411(17) 0.0280(8) Uani 1 1 d .
N3 N 0.9223(4) 0.7608(3) 0.83160(18) 0.0307(9) Uani 1 1 d .
N4 N 0.9947(4) 0.6875(4) 0.92043(18) 0.0365(9) Uani 1 1 d .
N5 N 0.6471(4) 0.8123(3) 0.78144(17) 0.0267(8) Uani 1 1 d .
N6 N 0.5361(4) 0.8857(4) 0.86533(17) 0.0349(9) Uani 1 1 d .
Ni1 Ni 0.81121(6) 0.75645(5) 0.73304(3) 0.02432(18) Uani 1 1 d .
O1 O 0.0779(4) 0.4862(4) 0.6392(2) 0.0768(13) Uani 1 1 d .
O2 O -0.1244(4) 0.2912(3) 0.63852(17) 0.0449(9) Uani 1 1 d .
O3 O 0.6404(3) 0.5575(3) 0.72522(15) 0.0316(7) Uani 1 1 d .
O4 O 0.6841(3) 0.3700(3) 0.75273(15) 0.0392(8) Uani 1 1 d .
O5 O -0.0337(3) -0.0475(3) 0.73700(15) 0.0319(7) Uani 1 1 d .
O6 O 0.1976(4) -0.0638(3) 0.72558(19) 0.0530(10) Uani 1 1 d .
O7 O 0.6618(3) 0.3957(3) 0.63136(14) 0.0333(7) Uani 1 1 d .
H12B H 0.9648 0.6016 0.6677 0.050 Uiso 1 1 d .
O8 O 0.7385(11) 1.1149(7) 0.7590(5) 0.098(3) Uani 0.50 1 d P
H7A H 0.7843 1.1884 0.7866 0.110 Uiso 0.50 1 d P
H7B H 0.7402 1.1574 0.7329 0.110 Uiso 0.50 1 d P
O12 O 0.9712(4) 0.6881(3) 0.69084(19) 0.0484(9) Uani 1 1 d .
H12 H 1.0597 0.7539 0.6922 0.073 Uiso 1 1 calc R
S7 S 0.61544(13) 0.41842(11) 0.70055(6) 0.0279(3) Uani 1 1 d .
H2A H -0.2050 0.3349 0.6407 0.133 Uiso 1 1 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
C2 C1 C7 120.5(5) . .
C2 C1 H1 119.8 . .
C7 C1 H1 119.8 . .
C1 C2 C60 121.0(4) . .
C1 C2 H2 119.5 . .
C60 C2 H2 119.5 . .
C5 C4 C60 123.6(4) . 2_676
C5 C4 N1 117.6(4) . .
C60 C4 N1 118.7(4) 2_676 .
C4 C5 C6 123.2(4) . .
C4 C5 C60 117.4(4) . .
C6 C5 C60 119.4(4) . .
C7 C6 C5 121.2(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C1 120.5(5) . .
C6 C7 H7 119.7 . .
C1 C7 H7 119.7 . .
C9 C8 N1 105.5(4) . .
C9 C8 H8 127.3 . .
N1 C8 H8 127.3 . .
C8 C9 N2 110.4(4) . .
C8 C9 H9 124.8 . .
N2 C9 H9 124.8 . .
N2 C10 N1 111.2(4) . .
N2 C10 H10 124.4 . .
N1 C10 H10 124.4 . .
C12 C11 N5 110.7(4) . .
C12 C11 H11 124.7 . .
N5 C11 H11 124.7 . .
C11 C12 N6 105.7(4) . .
C11 C12 H12A 127.2 . .
N6 C12 H12A 127.2 . .
N5 C13 N6 113.2(4) . .
N5 C13 H13 123.4 . .
N6 C13 H13 123.4 . .
C15 C14 C20 120.3(5) . 2_677
C15 C14 H14 119.8 . .
C20 C14 H14 119.8 2_677 .
C14 C15 C16 120.4(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 122.4(4) . .
C17 C16 C18 118.1(4) . 2_677
C15 C16 C18 119.4(4) . 2_677
C18 C17 C16 123.2(4) . .
C18 C17 N6 118.6(4) . .
C16 C17 N6 118.2(4) . .
C17 C18 C19 123.3(4) . .
C17 C18 C16 118.7(4) . 2_677
C19 C18 C16 117.9(4) . 2_677
C20 C19 C18 120.6(4) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C14 121.3(5) . 2_677
C19 C20 H20 119.3 . .
C14 C20 H20 119.3 2_677 .
C22 C21 N3 110.9(4) . .
C22 C21 H21 124.5 . .
N3 C21 H21 124.5 . .
C21 C22 N4 105.5(4) . .
C21 C22 H22 127.2 . .
N4 C22 H22 127.2 . .
N3 C23 N4 111.4(4) . .
N3 C23 H23 124.3 . .
N4 C23 H23 124.3 . .
C25 C24 C30 121.0(5) . 2_767
C25 C24 H24 119.5 . .
C30 C24 H24 119.5 2_767 .
C24 C25 C26 120.6(5) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C27 C26 C25 123.4(4) . .
C27 C26 C28 118.1(4) . 2_767
C25 C26 C28 118.4(4) . 2_767
C28 C27 C26 123.4(4) . .
C28 C27 N4 118.3(4) . .
C26 C27 N4 118.2(4) . .
C27 C28 C29 123.1(4) . .
C27 C28 C26 118.5(4) . 2_767
C29 C28 C26 118.4(4) . 2_767
C30 C29 C28 121.5(5) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C29 C30 C24 120.0(5) . 2_767
C29 C30 H30 120.0 . .
C24 C30 H30 120.0 2_767 .
O1 C31 O2 123.0(4) . .
O1 C31 C36 123.8(5) . .
O2 C31 C36 113.2(4) . .
C33 C32 C37 121.7(4) . .
C33 C32 S7 118.8(3) . .
C37 C32 S7 119.5(3) . .
C32 C33 C34 119.9(4) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C35 C34 C33 119.1(4) . .
C35 C34 C43 121.4(4) . .
C33 C34 C43 119.5(4) . .
C34 C35 C36 120.9(4) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 119.9(4) . .
C37 C36 C31 119.0(4) . .
C35 C36 C31 120.7(4) . .
C32 C37 C36 118.6(4) . .
C32 C37 H37 120.7 . .
C36 C37 H37 120.7 . .
O6 C43 O5 126.2(4) . .
O6 C43 C34 118.5(4) . .
O5 C43 C34 115.3(4) . .
C4 C60 C2 123.7(4) 2_676 .
C4 C60 C5 119.0(4) 2_676 .
C2 C60 C5 117.3(4) . .
C10 N1 C8 107.5(3) . .
C10 N1 C4 124.1(4) . .
C8 N1 C4 128.2(3) . .
C10 N2 C9 105.4(3) . .
C10 N2 Ni1 122.2(3) . .
C9 N2 Ni1 132.4(3) . .
C23 N3 C21 104.7(4) . .
C23 N3 Ni1 124.9(3) . .
C21 N3 Ni1 130.1(3) . .
C23 N4 C22 107.5(3) . .
C23 N4 C27 124.2(4) . .
C22 N4 C27 128.2(4) . .
C13 N5 C11 104.1(4) . .
C13 N5 Ni1 126.3(3) . .
C11 N5 Ni1 129.1(3) . .
C13 N6 C12 106.3(4) . .
C13 N6 C17 126.8(4) . .
C12 N6 C17 126.7(4) . .
O5 Ni1 N2 86.87(12) 1_665 .
O5 Ni1 O12 91.55(12) 1_665 .
N2 Ni1 O12 92.03(14) . .
O5 Ni1 N3 91.97(13) 1_665 .
N2 Ni1 N3 177.78(13) . .
O12 Ni1 N3 86.10(14) . .
O5 Ni1 N5 92.35(12) 1_665 .
N2 Ni1 N5 91.81(13) . .
O12 Ni1 N5 174.67(13) . .
N3 Ni1 N5 90.13(13) . .
O5 Ni1 O3 176.25(10) 1_665 .
N2 Ni1 O3 90.04(12) . .
O12 Ni1 O3 90.68(12) . .
N3 Ni1 O3 91.19(13) . .
N5 Ni1 O3 85.62(12) . .
C31 O2 H2A 117.4 . .
S7 O3 Ni1 141.28(18) . .
C43 O5 Ni1 125.9(3) . 1_445
H7A O8 H7B 82.5 . .
Ni1 O12 H12B 135.5 . .
Ni1 O12 H12 109.5 . .
H12B O12 H12 114.8 . .
O4 S7 O7 113.57(17) . .
O4 S7 O3 112.93(18) . .
O7 S7 O3 112.41(17) . .
O4 S7 C32 106.47(18) . .
O7 S7 C32 106.73(18) . .
O3 S7 C32 103.85(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.361(6) .
C1 C7 1.407(6) .
C1 H1 0.9500 .
C2 C60 1.429(6) .
C2 H2 0.9500 .
C4 C5 1.397(6) .
C4 C60 1.397(6) 2_676
C4 N1 1.444(5) .
C5 C6 1.407(6) .
C5 C60 1.436(5) .
C6 C7 1.347(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.355(5) .
C8 N1 1.363(5) .
C8 H8 0.9500 .
C9 N2 1.368(5) .
C9 H9 0.9500 .
C10 N2 1.311(5) .
C10 N1 1.351(5) .
C10 H10 0.9500 .
C11 C12 1.353(6) .
C11 N5 1.376(5) .
C11 H11 0.9500 .
C12 N6 1.365(5) .
C12 H12A 0.9500 .
C13 N5 1.298(5) .
C13 N6 1.348(5) .
C13 H13 0.9500 .
C14 C15 1.352(7) .
C14 C20 1.419(7) 2_677
C14 H14 0.9500 .
C15 C16 1.417(6) .
C15 H15 0.9500 .
C16 C17 1.406(6) .
C16 C18 1.432(6) 2_677
C17 C18 1.390(6) .
C17 N6 1.440(5) .
C18 C19 1.431(6) .
C18 C16 1.432(6) 2_677
C19 C20 1.339(6) .
C19 H19 0.9500 .
C20 C14 1.419(7) 2_677
C20 H20 0.9500 .
C21 C22 1.342(5) .
C21 N3 1.383(5) .
C21 H21 0.9500 .
C22 N4 1.368(5) .
C22 H22 0.9500 .
C23 N3 1.311(5) .
C23 N4 1.354(5) .
C23 H23 0.9500 .
C24 C25 1.354(7) .
C24 C30 1.417(7) 2_767
C24 H24 0.9500 .
C25 C26 1.424(6) .
C25 H25 0.9500 .
C26 C27 1.401(6) .
C26 C28 1.434(6) 2_767
C27 C28 1.398(6) .
C27 N4 1.439(5) .
C28 C29 1.423(6) .
C28 C26 1.434(6) 2_767
C29 C30 1.346(7) .
C29 H29 0.9500 .
C30 C24 1.417(7) 2_767
C30 H30 0.9500 .
C31 O1 1.197(5) .
C31 O2 1.316(5) .
C31 C36 1.492(6) .
C32 C33 1.375(5) .
C32 C37 1.387(5) .
C32 S7 1.783(4) .
C33 C34 1.388(6) .
C33 H33 0.9500 .
C34 C35 1.386(5) .
C34 C43 1.507(6) .
C35 C36 1.391(6) .
C35 H35 0.9500 .
C36 C37 1.389(6) .
C37 H37 0.9500 .
C43 O6 1.221(5) .
C43 O5 1.290(5) .
C60 C4 1.397(6) 2_676
N2 Ni1 2.064(3) .
N3 Ni1 2.085(3) .
N5 Ni1 2.089(3) .
Ni1 O5 2.052(3) 1_665
Ni1 O12 2.083(3) .
Ni1 O3 2.105(3) .
O2 H2A 1.0433 .
O3 S7 1.463(3) .
O4 S7 1.446(3) .
O5 Ni1 2.052(3) 1_445
O7 S7 1.455(3) .
O8 H7A 0.8214 .
O8 H7B 0.7479 .
O12 H12B 0.9715 .
O12 H12 0.8400 .
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
O12 H12B O1 0.97 2.00 2.878(5) 148.7 1_655
O2 H2A O7 1.04 1.64 2.679(4) 171.5 1_455
O2 H2A O4 1.04 2.52 3.170(5) 120.1 1_455
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
C7 C1 C2 C60 0.5(8) . .
C60 C4 C5 C6 178.4(4) 2_676 .
N1 C4 C5 C6 -5.2(7) . .
C60 C4 C5 C60 -0.6(7) 2_676 .
N1 C4 C5 C60 175.9(4) . .
C4 C5 C6 C7 -179.9(5) . .
C60 C5 C6 C7 -1.0(7) . .
C5 C6 C7 C1 -1.0(8) . .
C2 C1 C7 C6 1.3(8) . .
N1 C8 C9 N2 -0.4(5) . .
N5 C11 C12 N6 -1.1(6) . .
C20 C14 C15 C16 -1.4(8) 2_677 .
C14 C15 C16 C17 -177.2(5) . .
C14 C15 C16 C18 1.4(8) . 2_677
C15 C16 C17 C18 178.2(4) . .
C18 C16 C17 C18 -0.5(8) 2_677 .
C15 C16 C17 N6 -2.3(7) . .
C18 C16 C17 N6 179.1(4) 2_677 .
C16 C17 C18 C19 178.2(4) . .
N6 C17 C18 C19 -1.3(7) . .
C16 C17 C18 C16 0.5(8) . 2_677
N6 C17 C18 C16 -179.1(4) . 2_677
C17 C18 C19 C20 -177.0(5) . .
C16 C18 C19 C20 0.7(7) 2_677 .
C18 C19 C20 C14 -0.8(8) . 2_677
N3 C21 C22 N4 0.2(5) . .
C30 C24 C25 C26 1.0(9) 2_767 .
C24 C25 C26 C27 177.5(5) . .
C24 C25 C26 C28 0.4(8) . 2_767
C25 C26 C27 C28 -176.7(5) . .
C28 C26 C27 C28 0.4(8) 2_767 .
C25 C26 C27 N4 3.1(7) . .
C28 C26 C27 N4 -179.7(4) 2_767 .
C26 C27 C28 C29 -178.4(5) . .
N4 C27 C28 C29 1.7(7) . .
C26 C27 C28 C26 -0.4(8) . 2_767
N4 C27 C28 C26 179.7(4) . 2_767
C27 C28 C29 C30 177.3(5) . .
C26 C28 C29 C30 -0.7(8) 2_767 .
C28 C29 C30 C24 -0.6(9) . 2_767
C37 C32 C33 C34 -1.2(6) . .
S7 C32 C33 C34 176.2(3) . .
C32 C33 C34 C35 1.2(6) . .
C32 C33 C34 C43 -178.0(4) . .
C33 C34 C35 C36 -0.2(6) . .
C43 C34 C35 C36 178.8(4) . .
C34 C35 C36 C37 -0.6(7) . .
C34 C35 C36 C31 -173.6(4) . .
O1 C31 C36 C37 -3.8(8) . .
O2 C31 C36 C37 176.9(4) . .
O1 C31 C36 C35 169.3(5) . .
O2 C31 C36 C35 -10.0(6) . .
C33 C32 C37 C36 0.3(6) . .
S7 C32 C37 C36 -177.1(3) . .
C35 C36 C37 C32 0.6(6) . .
C31 C36 C37 C32 173.7(4) . .
C35 C34 C43 O6 162.7(4) . .
C33 C34 C43 O6 -18.3(6) . .
C35 C34 C43 O5 -18.1(6) . .
C33 C34 C43 O5 161.0(4) . .
C1 C2 C60 C4 178.7(5) . 2_676
C1 C2 C60 C5 -2.4(7) . .
C4 C5 C60 C4 0.6(7) . 2_676
C6 C5 C60 C4 -178.4(4) . 2_676
C4 C5 C60 C2 -178.4(4) . .
C6 C5 C60 C2 2.6(6) . .
N2 C10 N1 C8 -0.5(5) . .
N2 C10 N1 C4 174.9(4) . .
C9 C8 N1 C10 0.6(5) . .
C9 C8 N1 C4 -174.6(4) . .
C5 C4 N1 C10 -91.6(5) . .
C60 C4 N1 C10 85.1(5) 2_676 .
C5 C4 N1 C8 82.9(6) . .
C60 C4 N1 C8 -100.5(5) 2_676 .
N1 C10 N2 C9 0.3(5) . .
N1 C10 N2 Ni1 179.6(3) . .
C8 C9 N2 C10 0.1(5) . .
C8 C9 N2 Ni1 -179.2(3) . .
N4 C23 N3 C21 0.0(5) . .
N4 C23 N3 Ni1 174.1(3) . .
C22 C21 N3 C23 -0.1(5) . .
C22 C21 N3 Ni1 -173.8(3) . .
N3 C23 N4 C22 0.1(5) . .
N3 C23 N4 C27 -177.0(4) . .
C21 C22 N4 C23 -0.1(5) . .
C21 C22 N4 C27 176.8(4) . .
C28 C27 N4 C23 -109.4(5) . .
C26 C27 N4 C23 70.7(6) . .
C28 C27 N4 C22 74.1(6) . .
C26 C27 N4 C22 -105.8(6) . .
N6 C13 N5 C11 -0.9(5) . .
N6 C13 N5 Ni1 -173.2(3) . .
C12 C11 N5 C13 1.2(5) . .
C12 C11 N5 Ni1 173.3(3) . .
N5 C13 N6 C12 0.2(5) . .
N5 C13 N6 C17 176.6(4) . .
C11 C12 N6 C13 0.6(5) . .
C11 C12 N6 C17 -175.9(4) . .
C18 C17 N6 C13 -78.4(6) . .
C16 C17 N6 C13 102.0(5) . .
C18 C17 N6 C12 97.3(5) . .
C16 C17 N6 C12 -82.3(6) . .
C10 N2 Ni1 O5 -44.0(3) . 1_665
C9 N2 Ni1 O5 135.2(4) . 1_665
C10 N2 Ni1 O12 -135.4(3) . .
C9 N2 Ni1 O12 43.7(4) . .
C10 N2 Ni1 N3 -103(3) . .
C9 N2 Ni1 N3 77(4) . .
C10 N2 Ni1 N5 48.3(3) . .
C9 N2 Ni1 N5 -132.6(4) . .
C10 N2 Ni1 O3 133.9(3) . .
C9 N2 Ni1 O3 -47.0(4) . .
C23 N3 Ni1 O5 -170.4(4) . 1_665
C21 N3 Ni1 O5 2.2(4) . 1_665
C23 N3 Ni1 N2 -112(3) . .
C21 N3 Ni1 N2 61(4) . .
C23 N3 Ni1 O12 -78.9(4) . .
C21 N3 Ni1 O12 93.6(4) . .
C23 N3 Ni1 N5 97.3(4) . .
C21 N3 Ni1 N5 -90.2(4) . .
C23 N3 Ni1 O3 11.7(4) . .
C21 N3 Ni1 O3 -175.8(4) . .
C13 N5 Ni1 O5 -68.0(4) . 1_665
C11 N5 Ni1 O5 121.5(4) . 1_665
C13 N5 Ni1 N2 -155.0(4) . .
C11 N5 Ni1 N2 34.6(4) . .
C13 N5 Ni1 O12 69.0(15) . .
C11 N5 Ni1 O12 -101.5(14) . .
C13 N5 Ni1 N3 24.0(4) . .
C11 N5 Ni1 N3 -146.5(4) . .
C13 N5 Ni1 O3 115.1(4) . .
C11 N5 Ni1 O3 -55.3(4) . .
O5 Ni1 O3 S7 124.1(17) 1_665 .
N2 Ni1 O3 S7 89.6(3) . .
O12 Ni1 O3 S7 -2.4(3) . .
N3 Ni1 O3 S7 -88.5(3) . .
N5 Ni1 O3 S7 -178.6(3) . .
O6 C43 O5 Ni1 -23.5(6) . 1_445
C34 C43 O5 Ni1 157.3(3) . 1_445
Ni1 O3 S7 O4 85.1(3) . .
Ni1 O3 S7 O7 -45.0(3) . .
Ni1 O3 S7 C32 -160.0(3) . .
C33 C32 S7 O4 -23.8(4) . .
C37 C32 S7 O4 153.7(3) . .
C33 C32 S7 O7 97.8(4) . .
C37 C32 S7 O7 -84.7(3) . .
C33 C32 S7 O3 -143.3(3) . .
C37 C32 S7 O3 34.2(4) . .
