#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324924.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_4324924
loop_
_publ_author_name
'Huan-Yong Li'
'Long Jiang'
'Hua Xiang'
'Trevor A. Makal'
'Hong-Cai Zhou'
'Tong-Bu Lu'
_publ_section_title
;
 Construction of Two 3D Homochiral Frameworks with 1D Chiral Pores via
 Chiral Recognition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3177
_journal_page_last               3179
_journal_paper_doi               10.1021/ic200264s
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H90 Cl2 N10 Ni2 O12 S2'
_chemical_formula_weight         1179.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.0525(17)
_cell_length_b                   19.0525(17)
_cell_length_c                   18.1522(15)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      2.91
_cell_volume                     5706.4(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13032
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.5181
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_description       block
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;

 of two types solvent from the data of TG, CHN analysis and crystal structure
due to vulnerable to loss of solvent molecules in this complex.

;
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0894
_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)+(0.0853P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                2128
_reflns_number_total             5042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200264s_si_002.cif
_cod_data_source_block           delta-1
_cod_database_code               4324924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.6590(8) 0.2054(8) -0.0532(6) 0.108(4) Uani 1 1 d U
H1A H 0.6493 0.2456 -0.0790 0.129 Uiso 1 1 calc R
H1B H 0.6968 0.1964 -0.0838 0.129 Uiso 1 1 calc R
C2 C 0.5854(8) 0.1324(8) -0.0479(7) 0.102(4) Uani 1 1 d U
H2A H 0.5957 0.0898 -0.0284 0.122 Uiso 1 1 calc R
H2B H 0.5616 0.1155 -0.0977 0.122 Uiso 1 1 calc R
C3 C 0.4449(10) 0.0593(9) 0.0067(7) 0.119(4) Uani 1 1 d .
H3 H 0.4559 0.0173 0.0278 0.142 Uiso 1 1 calc R
C4 C 0.4119(10) 0.0311(8) -0.0725(8) 0.163(7) Uani 1 1 d .
H4A H 0.3563 -0.0146 -0.0699 0.245 Uiso 1 1 calc R
H4B H 0.4462 0.0142 -0.0983 0.245 Uiso 1 1 calc R
H4C H 0.4123 0.0760 -0.0993 0.245 Uiso 1 1 calc R
C5 C 0.3890(9) 0.0671(8) 0.0579(9) 0.129(5) Uani 1 1 d .
H5A H 0.3359 0.0168 0.0530 0.155 Uiso 1 1 calc R
H5B H 0.3816 0.1117 0.0389 0.155 Uiso 1 1 calc R
C6 C 0.4060(10) 0.0824(10) 0.1418(8) 0.128(5) Uani 1 1 d U
C7 C 0.4135(9) 0.0130(9) 0.1697(8) 0.143(5) Uani 1 1 d U
H7A H 0.4415 -0.0018 0.1330 0.214 Uiso 1 1 calc RD
H7B H 0.3594 -0.0333 0.1788 0.214 Uiso 1 1 calc R
H7C H 0.4446 0.0286 0.2157 0.214 Uiso 1 1 calc R
C8 C 0.3309(8) 0.0809(10) 0.1816(10) 0.163(6) Uani 1 1 d .
H8A H 0.2804 0.0363 0.1618 0.245 Uiso 1 1 calc R
H8B H 0.3324 0.1324 0.1728 0.245 Uiso 1 1 calc R
H8C H 0.3337 0.0732 0.2347 0.245 Uiso 1 1 calc R
C9 C 0.4708(10) 0.2337(11) 0.1442(7) 0.119(4) Uani 1 1 d .
H9A H 0.4388 0.2275 0.0993 0.143 Uiso 1 1 calc R
H9B H 0.4397 0.2355 0.1872 0.143 Uiso 1 1 calc R
C10 C 0.5480(9) 0.3093(9) 0.1401(5) 0.105(4) Uani 1 1 d .
H10A H 0.5773 0.3181 0.1873 0.126 Uiso 1 1 calc R
H10B H 0.5377 0.3548 0.1330 0.126 Uiso 1 1 calc R
C11 C 0.6768(7) 0.3861(8) 0.0752(5) 0.080(3) Uani 1 1 d .
H11 H 0.7058 0.3941 0.1231 0.096 Uiso 1 1 calc R
C12 C 0.6653(7) 0.4531(7) 0.0645(7) 0.105(4) Uani 1 1 d .
H12A H 0.6212 0.4387 0.0292 0.157 Uiso 1 1 calc R
H12B H 0.7153 0.4990 0.0454 0.157 Uiso 1 1 calc R
H12C H 0.6513 0.4682 0.1116 0.157 Uiso 1 1 calc R
C13 C 0.7284(7) 0.3782(7) 0.0149(5) 0.091(3) Uani 1 1 d U
H13A H 0.6963 0.3647 -0.0311 0.109 Uiso 1 1 calc R
H13B H 0.7759 0.4330 0.0077 0.109 Uiso 1 1 calc R
C14 C 0.7605(8) 0.3205(7) 0.0199(5) 0.094(3) Uani 1 1 d U
C15 C 0.8125(7) 0.3398(7) 0.0912(5) 0.108(4) Uani 1 1 d .
H15A H 0.7769 0.3230 0.1344 0.162 Uiso 1 1 calc R
H15B H 0.8508 0.3982 0.0939 0.162 Uiso 1 1 calc R
H15C H 0.8424 0.3104 0.0903 0.162 Uiso 1 1 calc R
C16 C 0.8316(11) 0.3461(12) -0.0418(6) 0.172(8) Uani 1 1 d .
H16A H 0.8457 0.3033 -0.0459 0.257 Uiso 1 1 calc R
H16B H 0.8797 0.3969 -0.0271 0.257 Uiso 1 1 calc R
H16C H 0.8122 0.3536 -0.0896 0.257 Uiso 1 1 calc R
C17 C 0.6913(7) 0.2069(7) 0.2229(6) 0.088(2) Uani 1 1 d U
C18 C 0.6847(8) 0.1307(7) 0.1849(6) 0.105(2) Uani 1 1 d U
H18 H 0.7348 0.1523 0.1541 0.126 Uiso 1 1 calc R
C19 C 0.6899(8) 0.0720(7) 0.2363(6) 0.106(2) Uani 1 1 d U
C20 C 0.6589(9) -0.0121(8) 0.2023(7) 0.134(3) Uani 1 1 d U
H20A H 0.6947 -0.0082 0.1619 0.201 Uiso 1 1 calc R
H20B H 0.6039 -0.0325 0.1834 0.201 Uiso 1 1 calc R
H20C H 0.6583 -0.0492 0.2400 0.201 Uiso 1 1 calc R
C21 C 0.7675(8) 0.0943(8) 0.2634(7) 0.115(3) Uani 1 1 d U
H21A H 0.8087 0.1320 0.2289 0.173 Uiso 1 1 calc R
H21B H 0.7726 0.0458 0.2687 0.173 Uiso 1 1 calc R
H21C H 0.7753 0.1206 0.3115 0.173 Uiso 1 1 calc R
Cl1 Cl 0.9283(5) 0.5908(5) 0.0052(5) 0.252(4) Uani 1 1 d .
N1 N 0.6997(5) 0.2412(6) 0.0204(4) 0.087(2) Uani 1 1 d U
H1 H 0.7251 0.2121 0.0333 0.104 Uiso 1 1 calc R
N2 N 0.5289(9) 0.1392(7) -0.0011(4) 0.121(4) Uani 1 1 d .
H2 H 0.5181 0.1767 -0.0236 0.146 Uiso 1 1 calc R
N3 N 0.4838(6) 0.1613(6) 0.1516(4) 0.105(3) Uani 1 1 d .
H3A H 0.4968 0.1614 0.2010 0.126 Uiso 1 1 calc R
N4 N 0.5993(6) 0.3093(6) 0.0799(4) 0.090(3) Uani 1 1 d .
H4 H 0.5715 0.3049 0.0364 0.108 Uiso 1 1 calc R
N5 N 0.6191(5) 0.1005(5) 0.1317(4) 0.093(3) Uani 1 1 d .
H5C H 0.5728 0.0594 0.1527 0.111 Uiso 1 1 calc RD
H5D H 0.6321 0.0795 0.0918 0.111 Uiso 1 1 calc R
Ni1 Ni 0.59583(11) 0.19628(11) 0.09426(7) 0.0885(6) Uani 1 1 d .
O1 O 0.6547(4) 0.2399(4) 0.1940(3) 0.087(2) Uani 1 1 d .
O2 O 0.7334(5) 0.2343(4) 0.2776(3) 0.100(2) Uani 1 1 d .
O3 O 0.9338(12) 0.5351(14) -0.0475(11) 0.270(9) Uani 1 1 d U
O4 O 1.0039(17) 0.6726(16) 0.0028(14) 0.331(10) Uani 1 1 d U
O5 O 0.8654(12) 0.6156(11) -0.0227(10) 0.263(7) Uani 1 1 d U
O6 O 0.9193(11) 0.5677(12) 0.0805(10) 0.260(7) Uani 1 1 d U
S1 S 0.6230(3) 0.0602(3) 0.3187(2) 0.1528(15) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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_3
C2 C1 N1 114.6(10) .
C2 C1 H1A 108.6 .
N1 C1 H1A 108.6 .
C2 C1 H1B 108.6 .
N1 C1 H1B 108.6 .
H1A C1 H1B 107.6 .
C1 C2 N2 112.1(12) .
C1 C2 H2A 109.2 .
N2 C2 H2A 109.2 .
C1 C2 H2B 109.2 .
N2 C2 H2B 109.2 .
H2A C2 H2B 107.9 .
C5 C3 C4 115.4(13) .
C5 C3 N2 113.3(11) .
C4 C3 N2 107.0(12) .
C5 C3 H3 106.9 .
C4 C3 H3 106.9 .
N2 C3 H3 106.9 .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 C6 122.9(12) .
C3 C5 H5A 106.6 .
C6 C5 H5A 106.6 .
C3 C5 H5B 106.6 .
C6 C5 H5B 106.6 .
H5A C5 H5B 106.6 .
C7 C6 N3 111.3(12) .
C7 C6 C5 105.7(12) .
N3 C6 C5 108.2(11) .
C7 C6 C8 108.4(13) .
N3 C6 C8 113.1(12) .
C5 C6 C8 109.9(13) .
C6 C7 H7A 109.5 .
C6 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C6 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C6 C8 H8A 109.5 .
C6 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C6 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C10 C9 N3 111.0(12) .
C10 C9 H9A 109.4 .
N3 C9 H9A 109.4 .
C10 C9 H9B 109.4 .
N3 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
C9 C10 N4 112.4(10) .
C9 C10 H10A 109.1 .
N4 C10 H10A 109.1 .
C9 C10 H10B 109.1 .
N4 C10 H10B 109.1 .
H10A C10 H10B 107.9 .
C12 C11 N4 112.0(10) .
C12 C11 C13 112.8(10) .
N4 C11 C13 108.5(9) .
C12 C11 H11 107.7 .
N4 C11 H11 107.7 .
C13 C11 H11 107.7 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 C11 123.0(9) .
C14 C13 H13A 106.6 .
C11 C13 H13A 106.6 .
C14 C13 H13B 106.6 .
C11 C13 H13B 106.6 .
H13A C13 H13B 106.6 .
N1 C14 C13 112.2(10) .
N1 C14 C15 110.0(9) .
C13 C14 C15 108.7(9) .
N1 C14 C16 116.9(11) .
C13 C14 C16 108.6(9) .
C15 C14 C16 99.5(10) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
O2 C17 O1 122.4(11) .
O2 C17 C18 119.3(11) .
O1 C17 C18 118.2(10) .
N5 C18 C19 119.0(10) .
N5 C18 C17 108.5(9) .
C19 C18 C17 114.6(9) .
N5 C18 H18 104.4 .
C19 C18 H18 104.4 .
C17 C18 H18 104.4 .
C21 C19 C18 116.4(11) .
C21 C19 C20 104.7(10) .
C18 C19 C20 113.3(10) .
C21 C19 S1 107.5(8) .
C18 C19 S1 106.7(8) .
C20 C19 S1 107.9(9) .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
O6 Cl1 O3 116.4(14) .
O6 Cl1 O4 104.7(14) .
O3 Cl1 O4 110.6(15) .
O6 Cl1 O5 114.2(14) .
O3 Cl1 O5 110.3(12) .
O4 Cl1 O5 99.1(13) .
C14 N1 C1 116.6(8) .
C14 N1 Ni1 122.6(7) .
C1 N1 Ni1 101.8(6) .
C14 N1 H1 104.7 .
C1 N1 H1 104.7 .
Ni1 N1 H1 104.7 .
C2 N2 C3 114.5(10) .
C2 N2 Ni1 104.3(9) .
C3 N2 Ni1 119.3(7) .
C2 N2 H2 105.9 .
C3 N2 H2 105.9 .
Ni1 N2 H2 105.9 .
C6 N3 C9 111.7(11) .
C6 N3 Ni1 125.5(8) .
C9 N3 Ni1 105.1(8) .
C6 N3 H3A 104.2 .
C9 N3 H3A 104.2 .
Ni1 N3 H3A 104.2 .
C10 N4 C11 112.3(9) .
C10 N4 Ni1 103.0(7) .
C11 N4 Ni1 121.3(7) .
C10 N4 H4 106.5 .
C11 N4 H4 106.5 .
Ni1 N4 H4 106.5 .
C18 N5 Ni1 111.7(7) .
C18 N5 H5C 109.3 .
Ni1 N5 H5C 109.3 .
C18 N5 H5D 109.3 .
Ni1 N5 H5D 109.3 .
H5C N5 H5D 107.9 .
O1 Ni1 N2 173.5(4) .
O1 Ni1 N4 88.0(3) .
N2 Ni1 N4 97.2(3) .
O1 Ni1 N3 87.5(3) .
N2 Ni1 N3 89.3(4) .
N4 Ni1 N3 84.1(4) .
O1 Ni1 N1 100.2(3) .
N2 Ni1 N1 83.9(4) .
N4 Ni1 N1 88.0(4) .
N3 Ni1 N1 168.8(3) .
O1 Ni1 N5 76.6(3) .
N2 Ni1 N5 98.5(4) .
N4 Ni1 N5 163.8(3) .
N3 Ni1 N5 100.0(4) .
N1 Ni1 N5 89.7(3) .
C17 O1 Ni1 119.1(7) .
C19 S1 S1 107.6(5) 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.401(15) .
C1 N1 1.524(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.427(15) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C5 1.476(18) .
C3 C4 1.553(16) .
C3 N2 1.570(17) .
C3 H3 1.0000 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.554(19) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.487(18) .
C6 N3 1.503(17) .
C6 C8 1.591(19) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.458(17) .
C9 N3 1.525(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N4 1.466(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.413(14) .
C11 N4 1.473(13) .
C11 C13 1.529(13) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.506(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.369(12) .
C14 C15 1.558(14) .
C14 C16 1.634(17) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O2 1.217(12) .
C17 O1 1.263(12) .
C17 C18 1.556(16) .
C18 N5 1.451(13) .
C18 C19 1.497(15) .
C18 H18 1.0000 .
C19 C21 1.408(16) .
C19 C20 1.532(17) .
C19 S1 1.905(12) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
Cl1 O6 1.421(17) .
Cl1 O3 1.471(19) .
Cl1 O4 1.50(3) .
Cl1 O5 1.575(19) .
N1 Ni1 2.179(8) .
N1 H1 0.9300 .
N2 Ni1 2.101(10) .
N2 H2 0.9300 .
N3 Ni1 2.159(10) .
N3 H3A 0.9300 .
N4 Ni1 2.136(10) .
N4 H4 0.9300 .
N5 Ni1 2.190(8) .
N5 H5C 0.9200 .
N5 H5D 0.9200 .
Ni1 O1 2.072(6) .
S1 S1 2.057(8) 5
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_4
N1 C1 C2 N2 55.1(14) .
C4 C3 C5 C6 171.0(12) .
N2 C3 C5 C6 -65.1(17) .
C3 C5 C6 C7 -59.0(18) .
C3 C5 C6 N3 60.3(18) .
C3 C5 C6 C8 -175.7(14) .
N3 C9 C10 N4 56.1(13) .
C12 C11 C13 C14 169.8(11) .
N4 C11 C13 C14 -65.4(13) .
C11 C13 C14 N1 64.6(13) .
C11 C13 C14 C15 -57.3(14) .
C11 C13 C14 C16 -164.7(11) .
O2 C17 C18 N5 168.2(9) .
O1 C17 C18 N5 -14.4(13) .
O2 C17 C18 C19 32.6(15) .
O1 C17 C18 C19 -150.0(11) .
N5 C18 C19 C21 153.9(11) .
C17 C18 C19 C21 -75.5(14) .
N5 C18 C19 C20 32.4(15) .
C17 C18 C19 C20 163.1(11) .
N5 C18 C19 S1 -86.2(11) .
C17 C18 C19 S1 44.5(12) .
C13 C14 N1 C1 76.2(12) .
C15 C14 N1 C1 -162.6(9) .
C16 C14 N1 C1 -50.2(14) .
C13 C14 N1 Ni1 -50.2(10) .
C15 C14 N1 Ni1 71.0(11) .
C16 C14 N1 Ni1 -176.5(7) .
C2 C1 N1 C14 -165.0(11) .
C2 C1 N1 Ni1 -28.8(12) .
C1 C2 N2 C3 179.6(10) .
C1 C2 N2 Ni1 -48.2(11) .
C5 C3 N2 C2 177.5(10) .
C4 C3 N2 C2 -54.1(14) .
C5 C3 N2 Ni1 52.9(13) .
C4 C3 N2 Ni1 -178.7(9) .
C7 C6 N3 C9 -163.7(10) .
C5 C6 N3 C9 80.6(13) .
C8 C6 N3 C9 -41.4(14) .
C7 C6 N3 Ni1 67.4(14) .
C5 C6 N3 Ni1 -48.3(14) .
C8 C6 N3 Ni1 -170.3(9) .
C10 C9 N3 C6 -169.4(10) .
C10 C9 N3 Ni1 -30.5(10) .
C9 C10 N4 C11 179.2(10) .
C9 C10 N4 Ni1 -48.7(11) .
C12 C11 N4 C10 -58.8(11) .
C13 C11 N4 C10 175.9(8) .
C12 C11 N4 Ni1 179.0(7) .
C13 C11 N4 Ni1 53.8(9) .
C19 C18 N5 Ni1 157.9(8) .
C17 C18 N5 Ni1 24.6(10) .
C2 N2 Ni1 O1 -105(4) .
C3 N2 Ni1 O1 24(4) .
C2 N2 Ni1 N4 110.9(8) .
C3 N2 Ni1 N4 -119.8(9) .
C2 N2 Ni1 N3 -165.1(8) .
C3 N2 Ni1 N3 -35.8(9) .
C2 N2 Ni1 N1 23.7(8) .
C3 N2 Ni1 N1 153.1(9) .
C2 N2 Ni1 N5 -65.1(8) .
C3 N2 Ni1 N5 64.3(9) .
C10 N4 Ni1 O1 -64.7(6) .
C11 N4 Ni1 O1 61.8(6) .
C10 N4 Ni1 N2 111.5(7) .
C11 N4 Ni1 N2 -122.0(7) .
C10 N4 Ni1 N3 23.0(6) .
C11 N4 Ni1 N3 149.5(7) .
C10 N4 Ni1 N1 -164.9(7) .
C11 N4 Ni1 N1 -38.4(6) .
C10 N4 Ni1 N5 -82.8(14) .
C11 N4 Ni1 N5 43.7(15) .
C6 N3 Ni1 O1 -137.0(10) .
C9 N3 Ni1 O1 91.5(7) .
C6 N3 Ni1 N2 37.4(10) .
C9 N3 Ni1 N2 -94.1(7) .
C6 N3 Ni1 N4 134.7(10) .
C9 N3 Ni1 N4 3.3(6) .
C6 N3 Ni1 N1 89(2) .
C9 N3 Ni1 N1 -42(2) .
C6 N3 Ni1 N5 -61.1(10) .
C9 N3 Ni1 N5 167.5(6) .
C14 N1 Ni1 O1 -51.0(8) .
C1 N1 Ni1 O1 176.4(7) .
C14 N1 Ni1 N2 134.1(8) .
C1 N1 Ni1 N2 1.4(7) .
C14 N1 Ni1 N4 36.6(8) .
C1 N1 Ni1 N4 -96.1(7) .
C14 N1 Ni1 N3 82(2) .
C1 N1 Ni1 N3 -51(2) .
C14 N1 Ni1 N5 -127.4(8) .
C1 N1 Ni1 N5 100.0(7) .
C18 N5 Ni1 O1 -21.5(7) .
C18 N5 Ni1 N2 162.8(7) .
C18 N5 Ni1 N4 -2.9(16) .
C18 N5 Ni1 N3 -106.5(7) .
C18 N5 Ni1 N1 79.0(7) .
O2 C17 O1 Ni1 172.8(8) .
C18 C17 O1 Ni1 -4.5(12) .
N2 Ni1 O1 C17 55(4) .
N4 Ni1 O1 C17 -160.5(8) .
N3 Ni1 O1 C17 115.3(8) .
N1 Ni1 O1 C17 -72.9(8) .
N5 Ni1 O1 C17 14.4(7) .
C21 C19 S1 S1 -94.5(9) 5
C18 C19 S1 S1 139.9(8) 5
C20 C19 S1 S1 17.9(9) 5
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.013 1845 459
