#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026953.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_7026953
loop_
_publ_author_name
'Fei, Honghan'
'Oliver, Scott R. J.'
_publ_section_title
;
 Two cationic metal-organic frameworks based on cadmium and
 α,ω-alkanedisulfonate anions and their photoluminescent properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11193
_journal_page_last               11200
_journal_paper_doi               10.1039/c0dt01064b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C56 H52 Cd3 N10 O18 S6'
_chemical_formula_weight         1682.73
_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                95.4940(10)
_cell_angle_beta                 104.7250(10)
_cell_angle_gamma                99.1220(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4243(9)
_cell_length_b                   11.6368(12)
_cell_length_c                   15.7095(16)
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.314
_cell_measurement_theta_min      4.788
_cell_volume                     1455.6(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14904
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+0.6428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                5395
_reflns_number_total             6107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01064b.txt
_cod_data_source_block           xsc1002
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026953
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
Cd1 Cd 0.5000 0.5000 0.0000 0.00965(6) Uani 1 2 d S
Cd2 Cd 0.476744(19) 0.449920(13) 0.323826(10) 0.01056(5) Uani 1 1 d .
S1 S 0.22371(7) 0.44746(5) 0.47608(3) 0.01285(11) Uani 1 1 d .
S3 S 0.17708(6) 0.42777(5) 0.10648(3) 0.01180(11) Uani 1 1 d .
S4 S 0.79757(7) 0.53008(5) 0.22081(3) 0.01239(11) Uani 1 1 d .
O1 O 0.25217(19) 0.43635(14) 0.38788(10) 0.0160(3) Uani 1 1 d .
O2 O 0.2153(2) 0.33925(15) 0.51353(11) 0.0203(4) Uani 1 1 d .
O3 O 0.34285(19) 0.54641(14) 0.53633(10) 0.0169(3) Uani 1 1 d .
O7 O 0.2789(2) 0.50316(15) 0.06300(11) 0.0191(4) Uani 1 1 d .
O8 O 0.2791(2) 0.38616(15) 0.18256(10) 0.0184(4) Uani 1 1 d .
O9 O 0.05828(19) 0.33351(14) 0.04503(10) 0.0180(3) Uani 1 1 d .
O10 O 0.7036(2) 0.55454(15) 0.13468(10) 0.0201(4) Uani 1 1 d .
O11 O 0.6942(2) 0.44825(15) 0.25950(12) 0.0216(4) Uani 1 1 d .
O12 O 0.8855(2) 0.63552(14) 0.28050(10) 0.0192(4) Uani 1 1 d .
N1 N 0.4990(2) 0.69505(16) 0.00412(12) 0.0125(4) Uani 1 1 d .
N7 N 0.4497(2) 0.63981(16) 0.31202(12) 0.0131(4) Uani 1 1 d .
N8 N 0.4556(2) 0.25077(16) 0.31465(12) 0.0135(4) Uani 1 1 d .
C1 C 0.0249(3) 0.4898(2) 0.45709(14) 0.0155(5) Uani 1 1 d .
H1A H 0.0285 0.5629 0.4295 0.023 Uiso 1 1 calc R
H1B H -0.0605 0.4275 0.4151 0.023 Uiso 1 1 calc R
C3 C 0.0563(3) 0.5200(2) 0.14805(15) 0.0138(4) Uani 1 1 d .
H3A H 0.1314 0.5888 0.1883 0.021 Uiso 1 1 calc R
H3B H -0.0166 0.5491 0.0981 0.021 Uiso 1 1 calc R
C4 C 0.9497(3) 0.4514(2) 0.19828(15) 0.0149(5) Uani 1 1 d .
H4A H 1.0223 0.4368 0.2549 0.022 Uiso 1 1 calc R
H4B H 0.8932 0.3743 0.1624 0.022 Uiso 1 1 calc R
C11 C 0.4814(3) 0.6941(2) 0.24486(14) 0.0151(5) Uani 1 1 d .
H11A H 0.5124 0.6506 0.1994 0.018 Uiso 1 1 calc R
C12 C 0.4036(3) 0.7036(2) 0.37454(15) 0.0183(5) Uani 1 1 d .
H12A H 0.3801 0.6667 0.4225 0.022 Uiso 1 1 calc R
C13 C 0.3887(3) 0.8197(2) 0.37271(15) 0.0181(5) Uani 1 1 d .
H13A H 0.3526 0.8601 0.4177 0.022 Uiso 1 1 calc R
C14 C 0.4711(3) 0.8103(2) 0.23876(14) 0.0151(5) Uani 1 1 d .
H14A H 0.4942 0.8445 0.1896 0.018 Uiso 1 1 calc R
C15 C 0.4270(3) 0.87797(19) 0.30402(14) 0.0130(4) Uani 1 1 d .
C16 C 0.4302(3) 1.00538(19) 0.30535(14) 0.0134(4) Uani 1 1 d .
C17 C 0.3851(3) 1.0714(2) 0.37123(15) 0.0166(5) Uani 1 1 d .
H17A H 0.3445 1.0336 0.4145 0.025 Uiso 1 1 calc R
C18 C 0.4848(3) 1.0680(2) 0.24298(15) 0.0179(5) Uani 1 1 d .
H18A H 0.5145 1.0274 0.1957 0.027 Uiso 1 1 calc R
C20 C 0.3991(3) 0.1912(2) 0.37370(15) 0.0171(5) Uani 1 1 d .
H20A H 0.3674 0.2339 0.4193 0.026 Uiso 1 1 calc R
C21 C 0.6469(3) 0.8912(2) 0.01364(15) 0.0155(5) Uani 1 1 d .
H21A H 0.7508 0.9423 0.0213 0.019 Uiso 1 1 calc R
C22 C 0.3518(3) 0.8557(2) -0.00800(15) 0.0142(4) Uani 1 1 d .
H22A H 0.2484 0.8817 -0.0155 0.017 Uiso 1 1 calc R
C23 C 0.4996(3) 0.93680(19) 0.00115(14) 0.0111(4) Uani 1 1 d .
C27 C 0.6411(3) 0.7726(2) 0.01485(15) 0.0159(5) Uani 1 1 d .
H27A H 0.7428 0.7442 0.0237 0.019 Uiso 1 1 calc R
C28 C 0.3571(3) 0.7379(2) -0.00600(15) 0.0146(4) Uani 1 1 d .
H28A H 0.2557 0.6846 -0.0121 0.017 Uiso 1 1 calc R
C41 C 0.4955(3) 0.1882(2) 0.24994(15) 0.0174(5) Uani 1 1 d .
H41A H 0.5330 0.2284 0.2067 0.026 Uiso 1 1 calc R
N11 N 0.1023(2) -0.03140(18) 0.09568(13) 0.0193(4) Uani 1 1 d .
N12 N -0.2128(3) 0.04727(19) 0.47470(13) 0.0223(4) Uani 1 1 d .
C91 C 0.0593(3) -0.1208(2) 0.13790(16) 0.0200(5) Uani 1 1 d .
H91A H 0.0716 -0.1968 0.1158 0.024 Uiso 1 1 calc R
C92 C 0.0826(3) 0.0743(2) 0.12877(16) 0.0216(5) Uani 1 1 d .
C93 C -0.1968(3) -0.0583(2) 0.44004(16) 0.0207(5) Uani 1 1 d .
H93A H -0.2301 -0.1242 0.4671 0.025 Uiso 1 1 calc R
C94 C -0.1599(3) 0.1381(2) 0.43613(17) 0.0250(6) Uani 1 1 d .
H94A H -0.1670 0.2146 0.4602 0.030 Uiso 1 1 calc R
C95 C -0.0019(3) -0.1103(2) 0.21152(15) 0.0200(5) Uani 1 1 d .
H95A H -0.0306 -0.1775 0.2384 0.024 Uiso 1 1 calc R
C96 C 0.0225(3) 0.0941(2) 0.20206(16) 0.0199(5) Uani 1 1 d .
H96A H 0.0111 0.1711 0.2224 0.024 Uiso 1 1 calc R
C97 C -0.0211(3) 0.0006(2) 0.24594(15) 0.0169(5) Uani 1 1 d .
C98 C -0.0843(3) 0.0166(2) 0.32623(15) 0.0171(5) Uani 1 1 d .
C99 C -0.1351(3) -0.0780(2) 0.36740(15) 0.0194(5) Uani 1 1 d .
H99A H -0.1274 -0.1554 0.3458 0.023 Uiso 1 1 calc R
C100 C -0.0961(3) 0.1280(2) 0.36407(16) 0.0238(5) Uani 1 1 d .
H10A H -0.0602 0.1961 0.3400 0.029 Uiso 1 1 calc R
H92 H 0.117(4) 0.139(3) 0.1003(19) 0.035(8) 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'
Cd Cd -0.8075 1.2024 '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'
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
N1 Cd1 N1 180.00(9) 2_665 .
N1 Cd1 O10 95.01(6) 2_665 .
N1 Cd1 O10 84.99(6) . .
N1 Cd1 O10 84.99(6) 2_665 2_665
N1 Cd1 O10 95.01(6) . 2_665
O10 Cd1 O10 180.0 . 2_665
N1 Cd1 O7 82.90(6) 2_665 2_665
N1 Cd1 O7 97.10(6) . 2_665
O10 Cd1 O7 85.76(6) . 2_665
O10 Cd1 O7 94.23(6) 2_665 2_665
N1 Cd1 O7 97.10(6) 2_665 .
N1 Cd1 O7 82.90(6) . .
O10 Cd1 O7 94.24(6) . .
O10 Cd1 O7 85.77(6) 2_665 .
O7 Cd1 O7 180.0 2_665 .
N7 Cd2 N8 168.84(6) . .
N7 Cd2 O11 97.37(6) . .
N8 Cd2 O11 86.38(6) . .
N7 Cd2 O3 105.96(6) . 2_666
N8 Cd2 O3 84.42(6) . 2_666
O11 Cd2 O3 90.73(6) . 2_666
N7 Cd2 O1 86.72(6) . .
N8 Cd2 O1 89.40(6) . .
O11 Cd2 O1 175.76(6) . .
O3 Cd2 O1 89.20(5) 2_666 .
N7 Cd2 O8 90.45(6) . .
N8 Cd2 O8 78.98(6) . .
O11 Cd2 O8 90.56(6) . .
O3 Cd2 O8 163.23(6) 2_666 .
O1 Cd2 O8 88.29(5) . .
O2 S1 O1 113.62(10) . .
O2 S1 O3 113.17(10) . .
O1 S1 O3 111.30(9) . .
O2 S1 C1 108.78(11) . .
O1 S1 C1 103.66(9) . .
O3 S1 C1 105.50(10) . .
O9 S3 O8 112.72(10) . .
O9 S3 O7 112.96(10) . .
O8 S3 O7 112.05(10) . .
O9 S3 C3 106.06(10) . .
O8 S3 C3 107.15(10) . .
O7 S3 C3 105.24(10) . .
O12 S4 O10 112.58(10) . .
O12 S4 O11 113.88(10) . .
O10 S4 O11 111.94(10) . .
O12 S4 C4 107.41(10) . .
O10 S4 C4 105.83(10) . .
O11 S4 C4 104.40(10) . .
S1 O1 Cd2 139.09(9) . .
S1 O3 Cd2 129.92(10) . 2_666
S3 O7 Cd1 139.98(10) . .
S3 O8 Cd2 143.27(10) . .
S4 O10 Cd1 152.13(11) . .
S4 O11 Cd2 137.98(10) . .
C27 N1 C28 117.20(19) . .
C27 N1 Cd1 120.83(14) . .
C28 N1 Cd1 121.95(15) . .
C11 N7 C12 116.92(19) . .
C11 N7 Cd2 122.60(15) . .
C12 N7 Cd2 120.46(15) . .
C41 N8 C20 117.2(2) . .
C41 N8 Cd2 121.78(15) . .
C20 N8 Cd2 121.02(15) . .
C1 C1 S1 111.6(2) 2_566 .
C1 C1 H1A 109.3 2_566 .
S1 C1 H1A 109.3 . .
C1 C1 H1B 109.3 2_566 .
S1 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
C4 C3 S3 109.79(16) 1_455 .
C4 C3 H3A 109.7 1_455 .
S3 C3 H3A 109.7 . .
C4 C3 H3B 109.7 1_455 .
S3 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C3 C4 S4 110.86(16) 1_655 .
C3 C4 H4A 109.5 1_655 .
S4 C4 H4A 109.5 . .
C3 C4 H4B 109.5 1_655 .
S4 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N7 C11 C14 123.0(2) . .
N7 C11 H11A 118.5 . .
C14 C11 H11A 118.5 . .
N7 C12 C13 123.5(2) . .
N7 C12 H12A 118.2 . .
C13 C12 H12A 118.2 . .
C12 C13 C15 119.7(2) . .
C12 C13 H13A 120.1 . .
C15 C13 H13A 120.1 . .
C11 C14 C15 120.6(2) . .
C11 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C14 C15 C13 116.2(2) . .
C14 C15 C16 122.7(2) . .
C13 C15 C16 121.1(2) . .
C17 C16 C18 116.0(2) . .
C17 C16 C15 121.7(2) . .
C18 C16 C15 122.2(2) . .
C20 C17 C16 120.3(2) 1_565 .
C20 C17 H17A 119.9 1_565 .
C16 C17 H17A 119.9 . .
C41 C18 C16 120.3(2) 1_565 .
C41 C18 H18A 119.9 1_565 .
C16 C18 H18A 119.9 . .
N8 C20 C17 123.1(2) . 1_545
N8 C20 H20A 118.4 . .
C17 C20 H20A 118.4 1_545 .
C27 C21 C23 120.1(2) . .
C27 C21 H21A 120.0 . .
C23 C21 H21A 120.0 . .
C28 C22 C23 119.9(2) . .
C28 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C21 C23 C22 116.3(2) . .
C21 C23 C23 121.7(2) . 2_675
C22 C23 C23 122.0(2) . 2_675
N1 C27 C21 123.4(2) . .
N1 C27 H27A 118.3 . .
C21 C27 H27A 118.3 . .
N1 C28 C22 123.1(2) . .
N1 C28 H28A 118.4 . .
C22 C28 H28A 118.4 . .
N8 C41 C18 123.1(2) . 1_545
N8 C41 H41A 118.5 . .
C18 C41 H41A 118.5 1_545 .
C91 N11 C92 115.9(2) . .
C93 N12 C94 115.8(2) . .
N11 C91 C95 124.5(2) . .
N11 C91 H91A 117.7 . .
C95 C91 H91A 117.7 . .
N11 C92 C96 124.0(2) . .
N11 C92 H92 116.1(18) . .
C96 C92 H92 119.9(18) . .
N12 C93 C99 124.4(2) . .
N12 C93 H93A 117.8 . .
C99 C93 H93A 117.8 . .
N12 C94 C100 124.4(2) . .
N12 C94 H94A 117.8 . .
C100 C94 H94A 117.8 . .
C91 C95 C97 119.2(2) . .
C91 C95 H95A 120.4 . .
C97 C95 H95A 120.4 . .
C92 C96 C97 119.7(2) . .
C92 C96 H96A 120.1 . .
C97 C96 H96A 120.1 . .
C96 C97 C95 116.6(2) . .
C96 C97 C98 122.2(2) . .
C95 C97 C98 121.1(2) . .
C99 C98 C100 116.3(2) . .
C99 C98 C97 122.0(2) . .
C100 C98 C97 121.7(2) . .
C93 C99 C98 119.5(2) . .
C93 C99 H99A 120.3 . .
C98 C99 H99A 120.3 . .
C94 C100 C98 119.7(2) . .
C94 C100 H10A 120.2 . .
C98 C100 H10A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.2659(19) 2_665
Cd1 N1 2.2660(19) .
Cd1 O10 2.3183(16) .
Cd1 O10 2.3183(16) 2_665
Cd1 O7 2.3240(15) 2_665
Cd1 O7 2.3240(15) .
Cd2 N7 2.2773(18) .
Cd2 N8 2.2837(19) .
Cd2 O11 2.3077(16) .
Cd2 O3 2.3242(15) 2_666
Cd2 O1 2.3495(15) .
Cd2 O8 2.3797(16) .
S1 O2 1.4392(17) .
S1 O1 1.4624(16) .
S1 O3 1.4734(16) .
S1 C1 1.782(2) .
S3 O9 1.4473(16) .
S3 O8 1.4566(16) .
S3 O7 1.4651(16) .
S3 C3 1.779(2) .
S4 O12 1.4393(17) .
S4 O10 1.4625(16) .
S4 O11 1.4668(17) .
S4 C4 1.774(2) .
O3 Cd2 2.3242(15) 2_666
N1 C27 1.342(3) .
N1 C28 1.346(3) .
N7 C11 1.342(3) .
N7 C12 1.346(3) .
N8 C41 1.337(3) .
N8 C20 1.345(3) .
C1 C1 1.519(4) 2_566
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C4 1.524(3) 1_455
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C3 1.524(3) 1_655
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C11 C14 1.379(3) .
C11 H11A 0.9500 .
C12 C13 1.378(3) .
C12 H12A 0.9500 .
C13 C15 1.406(3) .
C13 H13A 0.9500 .
C14 C15 1.393(3) .
C14 H14A 0.9500 .
C15 C16 1.477(3) .
C16 C17 1.395(3) .
C16 C18 1.400(3) .
C17 C20 1.376(3) 1_565
C17 H17A 0.9500 .
C18 C41 1.380(3) 1_565
C18 H18A 0.9500 .
C20 C17 1.376(3) 1_545
C20 H20A 0.9500 .
C21 C27 1.375(3) .
C21 C23 1.401(3) .
C21 H21A 0.9500 .
C22 C28 1.381(3) .
C22 C23 1.404(3) .
C22 H22A 0.9500 .
C23 C23 1.474(4) 2_675
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C41 C18 1.380(3) 1_545
C41 H41A 0.9500 .
N11 C91 1.337(3) .
N11 C92 1.341(3) .
N12 C93 1.336(3) .
N12 C94 1.339(3) .
C91 C95 1.384(3) .
C91 H91A 0.9500 .
C92 C96 1.384(3) .
C92 H92 0.95(3) .
C93 C99 1.384(3) .
C93 H93A 0.9500 .
C94 C100 1.374(3) .
C94 H94A 0.9500 .
C95 C97 1.400(3) .
C95 H95A 0.9500 .
C96 C97 1.393(3) .
C96 H96A 0.9500 .
C97 C98 1.496(3) .
C98 C99 1.393(3) .
C98 C100 1.402(3) .
C99 H99A 0.9500 .
C100 H10A 0.9500 .
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
O2 S1 O1 Cd2 -88.65(16) . .
O3 S1 O1 Cd2 40.51(18) . .
C1 S1 O1 Cd2 153.45(14) . .
N7 Cd2 O1 S1 -95.11(15) . .
N8 Cd2 O1 S1 95.36(15) . .
O11 Cd2 O1 S1 100.1(8) . .
O3 Cd2 O1 S1 10.93(15) 2_666 .
O8 Cd2 O1 S1 174.34(15) . .
O2 S1 O3 Cd2 3.35(15) . 2_666
O1 S1 O3 Cd2 -126.04(11) . 2_666
C1 S1 O3 Cd2 122.18(12) . 2_666
O9 S3 O7 Cd1 -73.89(17) . .
O8 S3 O7 Cd1 54.73(18) . .
C3 S3 O7 Cd1 170.84(15) . .
N1 Cd1 O7 S3 11.74(17) 2_665 .
N1 Cd1 O7 S3 -168.26(17) . .
O10 Cd1 O7 S3 -83.86(16) . .
O10 Cd1 O7 S3 96.14(16) 2_665 .
O7 Cd1 O7 S3 -29(51) 2_665 .
O9 S3 O8 Cd2 -170.61(14) . .
O7 S3 O8 Cd2 60.64(18) . .
C3 S3 O8 Cd2 -54.31(18) . .
N7 Cd2 O8 S3 4.18(17) . .
N8 Cd2 O8 S3 -179.40(17) . .
O11 Cd2 O8 S3 -93.20(17) . .
O3 Cd2 O8 S3 172.41(14) 2_666 .
O1 Cd2 O8 S3 90.88(17) . .
O12 S4 O10 Cd1 -163.27(19) . .
O11 S4 O10 Cd1 -33.5(2) . .
C4 S4 O10 Cd1 79.7(2) . .
N1 Cd1 O10 S4 -24.1(2) 2_665 .
N1 Cd1 O10 S4 155.9(2) . .
O10 Cd1 O10 S4 -76(7) 2_665 .
O7 Cd1 O10 S4 -106.6(2) 2_665 .
O7 Cd1 O10 S4 73.4(2) . .
O12 S4 O11 Cd2 57.44(18) . .
O10 S4 O11 Cd2 -71.70(17) . .
C4 S4 O11 Cd2 174.28(15) . .
N7 Cd2 O11 S4 0.35(17) . .
N8 Cd2 O11 S4 169.79(16) . .
O3 Cd2 O11 S4 -105.85(16) 2_666 .
O1 Cd2 O11 S4 165.1(7) . .
O8 Cd2 O11 S4 90.88(16) . .
N1 Cd1 N1 C27 -131(6) 2_665 .
O10 Cd1 N1 C27 53.93(16) . .
O10 Cd1 N1 C27 -126.07(16) 2_665 .
O7 Cd1 N1 C27 -31.16(17) 2_665 .
O7 Cd1 N1 C27 148.84(17) . .
N1 Cd1 N1 C28 47(6) 2_665 .
O10 Cd1 N1 C28 -127.61(17) . .
O10 Cd1 N1 C28 52.39(17) 2_665 .
O7 Cd1 N1 C28 147.30(17) 2_665 .
O7 Cd1 N1 C28 -32.70(17) . .
N8 Cd2 N7 C11 -77.0(4) . .
O11 Cd2 N7 C11 32.03(18) . .
O3 Cd2 N7 C11 124.92(17) 2_666 .
O1 Cd2 N7 C11 -146.85(17) . .
O8 Cd2 N7 C11 -58.59(17) . .
N8 Cd2 N7 C12 104.4(3) . .
O11 Cd2 N7 C12 -146.56(17) . .
O3 Cd2 N7 C12 -53.67(18) 2_666 .
O1 Cd2 N7 C12 34.56(17) . .
O8 Cd2 N7 C12 122.82(17) . .
N7 Cd2 N8 C41 79.6(4) . .
O11 Cd2 N8 C41 -30.51(17) . .
O3 Cd2 N8 C41 -121.60(17) 2_666 .
O1 Cd2 N8 C41 149.14(17) . .
O8 Cd2 N8 C41 60.77(17) . .
N7 Cd2 N8 C20 -99.2(4) . .
O11 Cd2 N8 C20 150.73(17) . .
O3 Cd2 N8 C20 59.64(17) 2_666 .
O1 Cd2 N8 C20 -29.62(17) . .
O8 Cd2 N8 C20 -117.99(17) . .
O2 S1 C1 C1 60.8(3) . 2_566
O1 S1 C1 C1 -178.0(2) . 2_566
O3 S1 C1 C1 -60.9(3) . 2_566
O9 S3 C3 C4 62.31(18) . 1_455
O8 S3 C3 C4 -58.32(18) . 1_455
O7 S3 C3 C4 -177.74(15) . 1_455
O12 S4 C4 C3 -65.02(18) . 1_655
O10 S4 C4 C3 55.47(18) . 1_655
O11 S4 C4 C3 173.75(16) . 1_655
C12 N7 C11 C14 1.0(3) . .
Cd2 N7 C11 C14 -177.65(17) . .
C11 N7 C12 C13 -0.3(3) . .
Cd2 N7 C12 C13 178.40(19) . .
N7 C12 C13 C15 -1.8(4) . .
N7 C11 C14 C15 0.4(3) . .
C11 C14 C15 C13 -2.3(3) . .
C11 C14 C15 C16 173.8(2) . .
C12 C13 C15 C14 3.0(3) . .
C12 C13 C15 C16 -173.3(2) . .
C14 C15 C16 C17 179.8(2) . .
C13 C15 C16 C17 -4.2(3) . .
C14 C15 C16 C18 -2.8(3) . .
C13 C15 C16 C18 173.2(2) . .
C18 C16 C17 C20 -1.5(3) . 1_565
C15 C16 C17 C20 176.0(2) . 1_565
C17 C16 C18 C41 1.6(3) . 1_565
C15 C16 C18 C41 -176.0(2) . 1_565
C41 N8 C20 C17 1.6(3) . 1_545
Cd2 N8 C20 C17 -179.60(18) . 1_545
C27 C21 C23 C22 1.1(3) . .
C27 C21 C23 C23 -179.6(2) . 2_675
C28 C22 C23 C21 -1.1(3) . .
C28 C22 C23 C23 179.6(2) . 2_675
C28 N1 C27 C21 -1.7(3) . .
Cd1 N1 C27 C21 176.81(17) . .
C23 C21 C27 N1 0.3(4) . .
C27 N1 C28 C22 1.7(3) . .
Cd1 N1 C28 C22 -176.82(16) . .
C23 C22 C28 N1 -0.3(3) . .
C20 N8 C41 C18 -1.5(3) . 1_545
Cd2 N8 C41 C18 179.65(18) . 1_545
C92 N11 C91 C95 -0.2(3) . .
C91 N11 C92 C96 0.2(4) . .
C94 N12 C93 C99 -1.9(4) . .
C93 N12 C94 C100 1.6(4) . .
N11 C91 C95 C97 -0.2(4) . .
N11 C92 C96 C97 0.1(4) . .
C92 C96 C97 C95 -0.5(3) . .
C92 C96 C97 C98 179.1(2) . .
C91 C95 C97 C96 0.5(3) . .
C91 C95 C97 C98 -179.0(2) . .
C96 C97 C98 C99 177.0(2) . .
C95 C97 C98 C99 -3.5(3) . .
C96 C97 C98 C100 -2.8(3) . .
C95 C97 C98 C100 176.7(2) . .
N12 C93 C99 C98 0.3(4) . .
C100 C98 C99 C93 1.6(3) . .
C97 C98 C99 C93 -178.2(2) . .
N12 C94 C100 C98 0.3(4) . .
C99 C98 C100 C94 -1.9(4) . .
C97 C98 C100 C94 177.9(2) . .
