#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309462.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_4309462
loop_
_publ_author_name
'Simon M. Humphrey'
'Richard A. Mole'
'Mary McPartlin'
'Eric J. L. McInnes'
'Paul T. Wood'
_publ_section_title
;
Isolated Magnetic Clusters of Co(II) and Ni(II) within 3-Dimensional
Organic Frameworks of 6-Mercaptonicotinic Acid: Unique Structural
Topologies Based on Selectivity for Hard and Soft Coordination Environments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5981
_journal_page_last               5983
_journal_paper_doi               10.1021/ic050768q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H50 Cs2 N12 Ni12 O32 S12, 8(H2 O)'
_chemical_formula_sum            'C72 H66 Cs2 N12 Ni12 O40 S12'
_chemical_formula_weight         3094.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            1
_cell_length_a                   19.0136(3)
_cell_length_b                   19.0136(3)
_cell_length_c                   8.5131(2)
_cell_measurement_reflns_used    28131
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.02
_cell_volume                     2665.31(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+4.3542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2984
_reflns_number_total             3107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050768qsi20050513_122735_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2665.30(9)
_cod_database_code               4309462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Cs1 Cs 1.0000 1.0000 0.0000 0.02776(17) Uani 1 6 d S . .
Ni1 Ni 1.10085(3) 0.89340(3) 0.47883(7) 0.01741(13) Uani 1 1 d . . .
Ni2 Ni 1.35175(3) 0.77919(3) -0.09650(8) 0.02306(14) Uani 1 1 d . . .
S1 S 1.12017(6) 1.01177(6) 0.31952(13) 0.0181(2) Uani 1 1 d . . .
S2 S 1.21152(6) 0.98192(7) 0.65200(13) 0.0220(2) Uani 1 1 d . . .
N1 N 1.1731(2) 0.9115(2) 0.2897(4) 0.0205(8) Uani 1 1 d . . .
N2 N 1.3076(2) 1.0961(2) 0.4642(4) 0.0211(8) Uani 1 1 d . . .
O1 O 1.2792(2) 0.7910(2) 0.0847(5) 0.0405(9) Uani 1 1 d . . .
O2 O 1.3496(2) 0.8914(2) -0.0801(5) 0.0326(8) Uani 1 1 d . . .
O3 O 1.5133(2) 1.2558(2) 0.2396(5) 0.0390(9) Uani 1 1 d . . .
O4 O 1.5732(2) 1.1831(2) 0.2819(5) 0.0473(11) Uani 1 1 d . . .
O5 O 1.3333 0.6667 -0.0456(6) 0.0212(12) Uani 1 3 d SD . .
H5A H 1.3333 0.6667 0.052(3) 0.025 Uiso 1 3 d SD . .
O6 O 1.4512(3) 0.8292(3) 0.0545(8) 0.087(2) Uani 1 1 d . . .
H6A H 1.4840 0.8159 0.0143 0.105 Uiso 1 1 d . . .
H6B H 1.4369 0.8088 0.1453 0.105 Uiso 1 1 d . . .
Cs2 Cs 1.6419(2) 1.1871(3) 0.5908(5) 0.0436(8) Uiso 0.11 1 d P . 1
Cs2' Cs 1.6540(5) 1.2170(5) 0.5903(11) 0.0436(8) Uiso 0.06 1 d P . 2
O7 O 1.6456(10) 1.2929(8) 0.7082(18) 0.069(3) Uiso 0.33 1 d P . 3
O7' O 1.6370(13) 1.1502(15) 0.561(3) 0.069(3) Uiso 0.25 1 d P A 3
O7" O 1.5665(14) 1.3186(15) 0.590(3) 0.069(3) Uiso 0.25 1 d P . 3
O8 O 1.4937(5) 0.9765(5) 0.1758(11) 0.049(2) Uiso 0.50 1 d P . .
H8A H 1.4592 0.9738 0.2480 0.059 Uiso 0.50 1 d P . .
H8B H 1.4921 0.9964 0.0876 0.059 Uiso 0.50 1 d P . .
C2 C 1.2112(3) 0.8751(3) 0.2268(5) 0.0245(10) Uani 1 1 d . . .
H2 H 1.2032 0.8259 0.2719 0.029 Uiso 1 1 calc R . .
C3 C 1.2620(3) 0.9070(3) 0.0974(6) 0.0240(9) Uani 1 1 d . . .
C4 C 1.2729(3) 0.9786(3) 0.0329(6) 0.0275(11) Uani 1 1 d . . .
H4 H 1.3078 1.0018 -0.0550 0.033 Uiso 1 1 calc R . .
C5 C 1.2330(3) 1.0166(3) 0.0959(6) 0.0252(10) Uani 1 1 d . . .
H5 H 1.2408 1.0662 0.0532 0.030 Uiso 1 1 calc R . .
C6 C 1.1813(3) 0.9800(3) 0.2234(5) 0.0199(9) Uani 1 1 d . . .
C7 C 1.2993(3) 0.8609(3) 0.0284(6) 0.0306(11) Uani 1 1 d . . .
C12 C 1.3751(3) 1.1465(3) 0.3861(6) 0.0226(9) Uani 1 1 d . . .
H12 H 1.3773 1.1907 0.3301 0.027 Uiso 1 1 calc R . .
C13 C 1.4423(3) 1.1359(3) 0.3845(7) 0.0325(12) Uani 1 1 d . . .
C14 C 1.4374(4) 1.0715(4) 0.4687(10) 0.057(2) Uani 1 1 d . . .
H14 H 1.4827 1.0631 0.4705 0.068 Uiso 1 1 calc R B 1
C15 C 1.3680(3) 1.0192(4) 0.5501(8) 0.0498(18) Uani 1 1 d . . .
H15 H 1.3645 0.9745 0.6066 0.060 Uiso 1 1 calc R . .
C16 C 1.3030(3) 1.0336(3) 0.5472(5) 0.0240(10) Uani 1 1 d . . .
C17 C 1.5150(3) 1.1962(3) 0.2953(6) 0.0292(11) Uani 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'
Cs Cs -0.3680 2.1192 '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
S1 Cs1 S1 180.0 4_775 . ?
S1 Cs1 S1 65.62(3) 4_775 5_565 ?
S1 Cs1 S1 114.38(3) . 5_565 ?
S1 Cs1 S1 114.38(3) 4_775 2_765 ?
S1 Cs1 S1 65.62(3) . 2_765 ?
S1 Cs1 S1 180.00(3) 5_565 2_765 ?
S1 Cs1 S1 65.62(3) 4_775 6_655 ?
S1 Cs1 S1 114.38(3) . 6_655 ?
S1 Cs1 S1 65.62(3) 5_565 6_655 ?
S1 Cs1 S1 114.38(3) 2_765 6_655 ?
S1 Cs1 S1 114.38(3) 4_775 3_675 ?
S1 Cs1 S1 65.62(3) . 3_675 ?
S1 Cs1 S1 114.38(3) 5_565 3_675 ?
S1 Cs1 S1 65.62(3) 2_765 3_675 ?
S1 Cs1 S1 180.0 6_655 3_675 ?
N2 Ni1 N1 92.88(15) 5_566 . ?
N2 Ni1 S1 97.58(11) 5_566 5_566 ?
N1 Ni1 S1 169.20(11) . 5_566 ?
N2 Ni1 S2 97.74(11) 5_566 . ?
N1 Ni1 S2 94.92(11) . . ?
S1 Ni1 S2 86.35(4) 5_566 . ?
N2 Ni1 S1 160.11(11) 5_566 . ?
N1 Ni1 S1 68.53(11) . . ?
S1 Ni1 S1 100.74(5) 5_566 . ?
S2 Ni1 S1 91.09(4) . . ?
N2 Ni1 S2 67.49(11) 5_566 5_566 ?
N1 Ni1 S2 91.34(11) . 5_566 ?
S1 Ni1 S2 90.20(4) 5_566 5_566 ?
S2 Ni1 S2 164.27(4) . 5_566 ?
S1 Ni1 S2 104.63(4) . 5_566 ?
O4 Ni2 O3 90.40(18) 4_875 5_565 ?
O4 Ni2 O5 105.17(16) 4_875 . ?
O3 Ni2 O5 96.62(13) 5_565 . ?
O4 Ni2 O6 90.1(2) 4_875 . ?
O3 Ni2 O6 173.68(16) 5_565 . ?
O5 Ni2 O6 89.34(17) . . ?
O4 Ni2 O1 154.77(15) 4_875 . ?
O3 Ni2 O1 87.31(16) 5_565 . ?
O5 Ni2 O1 100.05(15) . . ?
O6 Ni2 O1 89.6(2) . . ?
O4 Ni2 O2 93.38(15) 4_875 . ?
O3 Ni2 O2 85.37(14) 5_565 . ?
O5 Ni2 O2 161.30(16) . . ?
O6 Ni2 O2 88.31(16) . . ?
O1 Ni2 O2 61.40(14) . . ?
O4 Ni2 C7 123.59(17) 4_875 . ?
O3 Ni2 C7 84.09(17) 5_565 . ?
O5 Ni2 C7 131.24(17) . . ?
O6 Ni2 C7 90.40(18) . . ?
O1 Ni2 C7 31.19(15) . . ?
O2 Ni2 C7 30.28(15) . . ?
O4 Ni2 Cs2' 39.36(17) 4_875 4_875 ?
O3 Ni2 Cs2' 51.13(16) 5_565 4_875 ?
O5 Ni2 Cs2' 103.80(19) . 4_875 ?
O6 Ni2 Cs2' 129.4(2) . 4_875 ?
O1 Ni2 Cs2' 133.67(15) . 4_875 ?
O2 Ni2 Cs2' 91.96(16) . 4_875 ?
C7 Ni2 Cs2' 113.44(17) . 4_875 ?
O4 Ni2 Cs2 37.32(14) 4_875 4_875 ?
O3 Ni2 Cs2 53.38(13) 5_565 4_875 ?
O5 Ni2 Cs2 110.28(15) . 4_875 ?
O6 Ni2 Cs2 126.3(2) . 4_875 ?
O1 Ni2 Cs2 131.67(12) . 4_875 ?
O2 Ni2 Cs2 85.87(12) . 4_875 ?
C7 Ni2 Cs2 108.77(14) . 4_875 ?
Cs2' Ni2 Cs2 6.69(12) 4_875 4_875 ?
O4 Ni2 Cs2' 143.15(18) 4_875 4_876 ?
O3 Ni2 Cs2' 125.90(16) 5_565 4_876 ?
O5 Ni2 Cs2' 79.18(18) . 4_876 ?
O6 Ni2 Cs2' 53.1(2) . 4_876 ?
O1 Ni2 Cs2' 42.25(15) . 4_876 ?
O2 Ni2 Cs2' 84.60(16) . 4_876 ?
C7 Ni2 Cs2' 62.44(17) . 4_876 ?
Cs2' Ni2 Cs2' 175.8(2) 4_875 4_876 ?
Cs2 Ni2 Cs2' 170.47(14) 4_875 4_876 ?
O4 Ni2 Cs2 139.90(15) 4_875 4_876 ?
O3 Ni2 Cs2 127.31(14) 5_565 4_876 ?
O5 Ni2 Cs2 85.50(15) . 4_876 ?
O6 Ni2 Cs2 50.9(2) . 4_876 ?
O1 Ni2 Cs2 41.16(12) . 4_876 ?
O2 Ni2 Cs2 78.65(12) . 4_876 ?
C7 Ni2 Cs2 58.02(14) . 4_876 ?
Cs2' Ni2 Cs2 170.60(14) 4_875 4_876 ?
Cs2 Ni2 Cs2 164.22(12) 4_875 4_876 ?
Cs2' Ni2 Cs2 6.55(12) 4_876 4_876 ?
C6 S1 Ni1 103.47(15) . 6_656 ?
C6 S1 Ni1 76.53(15) . . ?
Ni1 S1 Ni1 89.18(4) 6_656 . ?
C6 S1 Cs1 98.02(15) . . ?
Ni1 S1 Cs1 143.42(4) 6_656 . ?
Ni1 S1 Cs1 124.78(4) . . ?
C16 S2 Ni1 110.64(16) . . ?
C16 S2 Ni1 75.09(15) . 6_656 ?
Ni1 S2 Ni1 87.11(4) . 6_656 ?
C2 N1 C6 119.8(4) . . ?
C2 N1 Ni1 136.5(3) . . ?
C6 N1 Ni1 103.7(3) . . ?
C12 N2 C16 120.6(4) . . ?
C12 N2 Ni1 133.0(3) . 6_656 ?
C16 N2 Ni1 105.5(3) . 6_656 ?
C7 O1 Ni2 88.0(3) . . ?
C7 O1 Cs2 109.0(3) . 4_876 ?
Ni2 O1 Cs2 111.32(17) . 4_876 ?
C7 O1 Cs2' 118.2(4) . 4_876 ?
Ni2 O1 Cs2' 109.7(2) . 4_876 ?
Cs2 O1 Cs2' 9.24(16) 4_876 4_876 ?
C7 O2 Ni2 88.7(3) . . ?
C17 O3 Ni2 143.2(3) . 6_655 ?
C17 O3 Cs2' 89.9(4) . 3_785 ?
Ni2 O3 Cs2' 100.9(2) 6_655 3_785 ?
C17 O3 Cs2 96.1(3) . 3_785 ?
Ni2 O3 Cs2 98.80(15) 6_655 3_785 ?
Cs2' O3 Cs2 8.15(15) 3_785 3_785 ?
C17 O4 Ni2 122.7(4) . 4_875 ?
C17 O4 Cs2 109.9(4) . . ?
Ni2 O4 Cs2 118.09(19) 4_875 . ?
C17 O4 Cs2' 106.9(4) . . ?
Ni2 O4 Cs2' 115.1(2) 4_875 . ?
Cs2 O4 Cs2' 9.68(17) . . ?
Ni2 O5 Ni2 115.59(10) . 2_755 ?
Ni2 O5 Ni2 115.59(10) . 3_775 ?
Ni2 O5 Ni2 115.59(10) 2_755 3_775 ?
Ni2 O5 H5A 102.30(14) . . ?
Ni2 O5 H5A 102.30(14) 2_755 . ?
Ni2 O5 H5A 102.30(14) 3_775 . ?
Ni2 O6 Cs2 101.1(2) . 4_876 ?
Ni2 O6 Cs2' 98.3(3) . 4_876 ?
Cs2 O6 Cs2' 8.17(15) 4_876 4_876 ?
Ni2 O6 H6A 104.4(4) . . ?
Cs2 O6 H6A 138.2(5) 4_876 . ?
Cs2' O6 H6A 133.2(5) 4_876 . ?
Ni2 O6 H6B 110.1(4) . . ?
Cs2 O6 H6B 28.7(3) 4_876 . ?
Cs2' O6 H6B 23.0(3) 4_876 . ?
H6A O6 H6B 110.2(6) . . ?
O4 Cs2 O1 174.5(2) . 4_876 ?
O4 Cs2 O6 125.86(17) . 4_876 ?
O1 Cs2 O6 54.29(12) 4_876 4_876 ?
O4 Cs2 O3 52.26(12) . 2_865 ?
O1 Cs2 O3 125.76(16) 4_876 2_865 ?
O6 Cs2 O3 164.10(18) 4_876 2_865 ?
O4 Cs2 O8 111.5(2) . 4_876 ?
O1 Cs2 O8 72.71(19) 4_876 4_876 ?
O6 Cs2 O8 45.85(17) 4_876 4_876 ?
O3 Cs2 O8 149.1(2) 2_865 4_876 ?
O4 Cs2 C14 51.69(16) . . ?
O1 Cs2 C14 131.31(19) 4_876 . ?
O6 Cs2 C14 81.11(17) 4_876 . ?
O3 Cs2 C14 102.58(18) 2_865 . ?
O8 Cs2 C14 61.42(19) 4_876 . ?
O4 Cs2 C17 19.43(11) . . ?
O1 Cs2 C17 158.27(18) 4_876 . ?
O6 Cs2 C17 107.18(15) 4_876 . ?
O3 Cs2 C17 68.41(13) 2_865 . ?
O8 Cs2 C17 103.2(2) 4_876 . ?
C14 Cs2 C17 42.13(14) . . ?
O4 Cs2 C7 166.32(19) . 4_876 ?
O1 Cs2 C7 19.14(10) 4_876 4_876 ?
O6 Cs2 C7 53.96(13) 4_876 4_876 ?
O3 Cs2 C7 132.48(16) 2_865 4_876 ?
O8 Cs2 C7 57.39(18) 4_876 4_876 ?
C14 Cs2 C7 118.68(18) . 4_876 ?
C17 Cs2 C7 158.80(17) . 4_876 ?
O4 Cs2 C17 67.94(13) . 2_865 ?
O1 Cs2 C17 109.09(16) 4_876 2_865 ?
O6 Cs2 C17 148.73(17) 4_876 2_865 ?
O3 Cs2 C17 19.05(10) 2_865 2_865 ?
O8 Cs2 C17 163.3(2) 4_876 2_865 ?
C14 Cs2 C17 119.56(18) . 2_865 ?
C17 Cs2 C17 81.07(18) . 2_865 ?
C7 Cs2 C17 120.00(16) 4_876 2_865 ?
O4 Cs2 C13 37.71(12) . . ?
O1 Cs2 C13 143.13(17) 4_876 . ?
O6 Cs2 C13 88.85(15) 4_876 . ?
O3 Cs2 C13 89.76(14) 2_865 . ?
O8 Cs2 C13 80.74(18) 4_876 . ?
C14 Cs2 C13 21.10(12) . . ?
C17 Cs2 C13 22.81(11) . . ?
C7 Cs2 C13 136.28(17) 4_876 . ?
C17 Cs2 C13 103.71(15) 2_865 . ?
O4 Cs2 C2 137.43(17) . 4_876 ?
O1 Cs2 C2 45.63(11) 4_876 4_876 ?
O6 Cs2 C2 92.18(14) 4_876 4_876 ?
O3 Cs2 C2 96.50(13) 2_865 4_876 ?
O8 Cs2 C2 79.85(18) 4_876 4_876 ?
C14 Cs2 C2 131.84(17) . 4_876 ?
C17 Cs2 C2 155.95(17) . 4_876 ?
C7 Cs2 C2 38.36(11) 4_876 4_876 ?
C17 Cs2 C2 89.78(14) 2_865 4_876 ?
C13 Cs2 C2 151.75(17) . 4_876 ?
O4 Cs2 Ni2 24.59(8) . 4_875 ?
O1 Cs2 Ni2 153.54(15) 4_876 4_875 ?
O6 Cs2 Ni2 149.17(15) 4_876 4_875 ?
O3 Cs2 Ni2 27.82(7) 2_865 4_875 ?
O8 Cs2 Ni2 130.46(19) 4_876 4_875 ?
C14 Cs2 Ni2 75.04(14) . 4_875 ?
C17 Cs2 Ni2 42.22(9) . 4_875 ?
C7 Cs2 Ni2 156.65(14) 4_876 4_875 ?
C17 Cs2 Ni2 44.82(9) 2_865 4_875 ?
C13 Cs2 Ni2 62.29(11) . 4_875 ?
C2 Cs2 Ni2 118.29(12) 4_876 4_875 ?
O4 Cs2' O1 166.6(3) . 4_876 ?
O4 Cs2' O3 53.45(18) . 2_865 ?
O1 Cs2' O3 129.6(3) 4_876 2_865 ?
O4 Cs2' O6 123.2(3) . 4_876 ?
O1 Cs2' O6 53.65(18) 4_876 4_876 ?
O3 Cs2' O6 176.6(3) 2_865 4_876 ?
O4 Cs2' C17 19.95(12) . . ?
O1 Cs2' C17 160.1(3) 4_876 . ?
O3 Cs2' C17 70.0(2) 2_865 . ?
O6 Cs2' C17 106.7(2) 4_876 . ?
O4 Cs2' C17 71.2(2) . 2_865 ?
O1 Cs2' C17 115.0(3) 4_876 2_865 ?
O3 Cs2' C17 20.47(12) 2_865 2_865 ?
O6 Cs2' C17 162.1(3) 4_876 2_865 ?
C17 Cs2' C17 84.8(3) . 2_865 ?
O4 Cs2' Cs2' 103.29(17) . 2_865 ?
O1 Cs2' Cs2' 89.9(2) 4_876 2_865 ?
O3 Cs2' Cs2' 76.2(2) 2_865 2_865 ?
O6 Cs2' Cs2' 105.18(15) 4_876 2_865 ?
C17 Cs2' Cs2' 99.56(17) . 2_865 ?
C17 Cs2' Cs2' 58.6(2) 2_865 2_865 ?
O4 Cs2' Cs2' 77.1(2) . 3_785 ?
O1 Cs2' Cs2' 112.34(16) 4_876 3_785 ?
O3 Cs2' Cs2' 101.97(15) 2_865 3_785 ?
O6 Cs2' Cs2' 76.4(2) 4_876 3_785 ?
C17 Cs2' Cs2' 59.6(2) . 3_785 ?
C17 Cs2' Cs2' 98.87(19) 2_865 3_785 ?
Cs2' Cs2' Cs2' 60.000(1) 2_865 3_785 ?
O4 Cs2' C14 48.53(18) . . ?
O1 Cs2' C14 122.3(3) 4_876 . ?
O3 Cs2' C14 99.8(3) 2_865 . ?
O6 Cs2' C14 77.0(2) 4_876 . ?
C17 Cs2' C14 40.62(16) . . ?
C17 Cs2' C14 119.2(3) 2_865 . ?
Cs2' Cs2' C14 134.7(3) 2_865 . ?
Cs2' Cs2' C14 77.5(3) 3_785 . ?
O4 Cs2' C7 149.5(3) . 4_876 ?
O1 Cs2' C7 17.02(11) 4_876 4_876 ?
O3 Cs2' C7 130.7(2) 2_865 4_876 ?
O6 Cs2' C7 52.11(17) 4_876 4_876 ?
C17 Cs2' C7 149.6(3) . 4_876 ?
C17 Cs2' C7 121.9(2) 2_865 4_876 ?
Cs2' Cs2' C7 106.8(2) 2_865 4_876 ?
Cs2' Cs2' C7 122.54(15) 3_785 4_876 ?
C14 Cs2' C7 109.0(2) . 4_876 ?
O4 Cs2' C13 90.2(2) . 2_865 ?
O1 Cs2' C13 93.9(2) 4_876 2_865 ?
O3 Cs2' C13 36.74(13) 2_865 2_865 ?
O6 Cs2' C13 146.6(3) 4_876 2_865 ?
C17 Cs2' C13 106.1(3) . 2_865 ?
C17 Cs2' C13 22.49(12) 2_865 2_865 ?
Cs2' Cs2' C13 62.8(3) 2_865 2_865 ?
Cs2' Cs2' C13 115.8(2) 3_785 2_865 ?
C14 Cs2' C13 134.5(3) . 2_865 ?
C7 Cs2' C13 99.4(2) 4_876 2_865 ?
O4 Cs2' Ni2 25.57(11) . 4_875 ?
O1 Cs2' Ni2 156.0(3) 4_876 4_875 ?
O3 Cs2' Ni2 27.93(10) 2_865 4_875 ?
O6 Cs2' Ni2 148.7(2) 4_876 4_875 ?
C17 Cs2' Ni2 42.67(13) . 4_875 ?
C17 Cs2' Ni2 46.04(14) 2_865 4_875 ?
Cs2' Cs2' Ni2 89.35(12) 2_865 4_875 ?
Cs2' Cs2' Ni2 87.90(11) 3_785 4_875 ?
C14 Cs2' Ni2 73.19(19) . 4_875 ?
C7 Cs2' Ni2 149.5(2) 4_876 4_875 ?
C13 Cs2' Ni2 64.66(16) 2_865 4_875 ?
O7 O7 O7 60.000(4) 2_865 3_785 ?
O7 O7 O7" 91.8(18) 2_865 2_865 ?
O7 O7 O7" 134.9(13) 3_785 2_865 ?
O7' O7" O7 124.2(19) 3_785 3_785 ?
Cs2 O8 H8A 50.0(4) 4_876 . ?
Cs2 O8 H8B 136.4(7) 4_876 . ?
H8A O8 H8B 116.8(9) . . ?
N1 C2 C3 122.0(4) . . ?
N1 C2 Cs2 131.2(3) . 4_876 ?
C3 C2 Cs2 90.0(3) . 4_876 ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
Cs2 C2 H2 47.2 4_876 . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C7 122.6(4) . . ?
C2 C3 C7 119.1(4) . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 121.2(4) . . ?
N1 C6 S1 111.0(3) . . ?
C5 C6 S1 127.8(3) . . ?
O2 C7 O1 121.6(4) . . ?
O2 C7 C3 119.8(4) . . ?
O1 C7 C3 118.6(5) . . ?
O2 C7 Ni2 61.0(2) . . ?
O1 C7 Ni2 60.8(2) . . ?
C3 C7 Ni2 175.9(4) . . ?
O2 C7 Cs2 120.7(3) . 4_876 ?
O1 C7 Cs2 51.9(3) . 4_876 ?
C3 C7 Cs2 95.2(3) . 4_876 ?
Ni2 C7 Cs2 87.41(15) . 4_876 ?
O2 C7 Cs2' 122.3(4) . 4_876 ?
O1 C7 Cs2' 44.8(3) . 4_876 ?
C3 C7 Cs2' 99.3(3) . 4_876 ?
Ni2 C7 Cs2' 82.95(18) . 4_876 ?
Cs2 C7 Cs2' 7.12(14) 4_876 4_876 ?
N2 C12 C13 121.8(4) . . ?
N2 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 C17 124.9(4) . . ?
C12 C13 C17 117.5(4) . . ?
C14 C13 Cs2 66.9(3) . . ?
C12 C13 Cs2 145.4(4) . . ?
C17 C13 Cs2 67.6(3) . . ?
C14 C13 Cs2' 114.9(5) . 3_785 ?
C12 C13 Cs2' 87.7(3) . 3_785 ?
C17 C13 Cs2' 66.1(3) . 3_785 ?
Cs2 C13 Cs2' 62.14(17) . 3_785 ?
C15 C14 C13 121.0(5) . . ?
C15 C14 Cs2 131.3(5) . . ?
C13 C14 Cs2 92.0(4) . . ?
C15 C14 Cs2' 133.7(5) . . ?
C13 C14 Cs2' 85.8(4) . . ?
Cs2 C14 Cs2' 6.74(14) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
Cs2 C14 H14 45.0 . . ?
Cs2' C14 H14 51.1 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N2 C16 C15 120.7(4) . . ?
N2 C16 S2 111.7(3) . . ?
C15 C16 S2 127.5(4) . . ?
O3 C17 O4 125.0(5) . . ?
O3 C17 C13 117.3(4) . . ?
O4 C17 C13 117.7(4) . . ?
O3 C17 Cs2' 122.0(4) . . ?
O4 C17 Cs2' 53.2(3) . . ?
C13 C17 Cs2' 94.5(3) . . ?
O3 C17 Cs2 130.0(4) . . ?
O4 C17 Cs2 50.7(3) . . ?
C13 C17 Cs2 89.6(3) . . ?
Cs2' C17 Cs2 8.03(14) . . ?
O3 C17 Cs2' 69.7(3) . 3_785 ?
O4 C17 Cs2' 108.9(4) . 3_785 ?
C13 C17 Cs2' 91.4(3) . 3_785 ?
Cs2' C17 Cs2' 61.9(3) . 3_785 ?
Cs2 C17 Cs2' 68.28(19) . 3_785 ?
O3 C17 Cs2 64.9(3) . 3_785 ?
O4 C17 Cs2 115.5(4) . 3_785 ?
C13 C17 Cs2 89.5(3) . 3_785 ?
Cs2' C17 Cs2 68.58(18) . 3_785 ?
Cs2 C17 Cs2 74.84(17) . 3_785 ?
Cs2' C17 Cs2 6.83(15) 3_785 3_785 ?
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
Cs1 S1 3.4869(11) 4_775 ?
Cs1 S1 3.4869(11) . ?
Cs1 S1 3.4869(11) 5_565 ?
Cs1 S1 3.4869(11) 2_765 ?
Cs1 S1 3.4869(11) 6_655 ?
Cs1 S1 3.4869(11) 3_675 ?
Ni1 N2 2.011(3) 5_566 ?
Ni1 N1 2.031(4) . ?
Ni1 S1 2.3997(12) 5_566 ?
Ni1 S2 2.4273(12) . ?
Ni1 S1 2.4925(11) . ?
Ni1 S2 2.5563(12) 5_566 ?
Ni2 O4 2.004(4) 4_875 ?
Ni2 O3 2.007(4) 5_565 ?
Ni2 O5 2.0343(12) . ?
Ni2 O6 2.082(4) . ?
Ni2 O1 2.155(4) . ?
Ni2 O2 2.159(3) . ?
Ni2 C7 2.468(5) . ?
Ni2 Cs2' 4.207(9) 4_875 ?
Ni2 Cs2 4.250(5) 4_875 ?
Ni2 Cs2' 4.312(9) 4_876 ?
Ni2 Cs2 4.345(5) 4_876 ?
S1 C6 1.758(4) . ?
S1 Ni1 2.3997(12) 6_656 ?
S2 C16 1.755(5) . ?
S2 Ni1 2.5563(12) 6_656 ?
N1 C2 1.339(6) . ?
N1 C6 1.355(6) . ?
N2 C12 1.333(6) . ?
N2 C16 1.346(6) . ?
N2 Ni1 2.011(3) 6_656 ?
O1 C7 1.279(6) . ?
O1 Cs2 3.070(6) 4_876 ?
O1 Cs2' 3.079(10) 4_876 ?
O2 C7 1.245(6) . ?
O3 C17 1.245(6) . ?
O3 Ni2 2.007(4) 6_655 ?
O3 Cs2' 3.336(10) 3_785 ?
O3 Cs2 3.451(6) 3_785 ?
O4 C17 1.255(6) . ?
O4 Ni2 2.004(4) 4_875 ?
O4 Cs2 2.920(7) . ?
O4 Cs2' 2.946(10) . ?
O5 Ni2 2.0343(12) 2_755 ?
O5 Ni2 2.0343(12) 3_775 ?
O5 H5A 0.83(2) . ?
O6 Cs2 3.435(8) 4_876 ?
O6 Cs2' 3.487(11) 4_876 ?
O6 H6A 0.853(5) . ?
O6 H6B 0.847(7) . ?
Cs2 O1 3.070(6) 4_876 ?
Cs2 O6 3.435(8) 4_876 ?
Cs2 O3 3.451(6) 2_865 ?
Cs2 O8 3.500(9) 4_876 ?
Cs2 C14 3.533(8) . ?
Cs2 C17 3.549(7) . ?
Cs2 C7 3.689(7) 4_876 ?
Cs2 C17 3.791(7) 2_865 ?
Cs2 C13 3.839(7) . ?
Cs2 C2 3.862(6) 4_876 ?
Cs2 Ni2 4.250(5) 4_875 ?
Cs2' O1 3.079(10) 4_876 ?
Cs2' O3 3.336(10) 2_865 ?
Cs2' O6 3.487(11) 4_876 ?
Cs2' C17 3.521(10) . ?
Cs2' C17 3.558(10) 2_865 ?
Cs2' Cs2' 3.640(15) 2_865 ?
Cs2' Cs2' 3.640(15) 3_785 ?
Cs2' C14 3.780(11) . ?
Cs2' C7 3.852(11) 4_876 ?
Cs2' C13 3.890(10) 2_865 ?
Cs2' Ni2 4.207(9) 4_875 ?
O7 O7 1.15(2) 2_865 ?
O7 O7 1.15(2) 3_785 ?
O7 O7" 1.67(3) 2_865 ?
O7' O7" 1.63(3) 2_865 ?
O7" O7' 1.63(3) 3_785 ?
O7" O7 1.67(3) 3_785 ?
O8 Cs2 3.500(9) 4_876 ?
O8 H8A 0.882(9) . ?
O8 H8B 0.848(9) . ?
C2 C3 1.388(7) . ?
C2 Cs2 3.862(6) 4_876 ?
C2 H2 0.9500 . ?
C3 C4 1.384(7) . ?
C3 C7 1.496(6) . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C7 Cs2 3.689(7) 4_876 ?
C7 Cs2' 3.852(11) 4_876 ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(7) . ?
C13 C17 1.488(7) . ?
C13 Cs2' 3.890(10) 3_785 ?
C14 C15 1.378(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C17 Cs2' 3.558(10) 3_785 ?
C17 Cs2 3.791(7) 3_785 ?
