#------------------------------------------------------------------------------
#$Date: 2017-09-29 08:42:13 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229256.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_7229256
loop_
_publ_author_name
'Wang, Lu'
'Yang, Guo-Ping'
'Yan, Yang-Tian'
'Jin, Jing'
'Ning, Yan'
'Wang, Yao-Yu'
_publ_section_title
;
 Solvent-induced diversity of luminescent metal--organic frameworks based
 on different secondary building units
;
_journal_issue                   73
_journal_name_full               'RSC Adv.'
_journal_page_first              46125
_journal_paper_doi               10.1039/C7RA08188J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         '0.25(C84 H44 Cd8 O56 S8), 3(C2 H8 N)'
_chemical_formula_sum            'C27 H35 Cd2 N3 O14 S2'
_chemical_formula_weight         914.52
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.716(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.442(7)
_cell_length_b                   21.243(9)
_cell_length_c                   11.468(4)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.00
_cell_volume                     3269(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7522
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.795
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9175.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_refine_diff_density_max         3.810
_refine_diff_density_min         -4.554
_refine_diff_density_rms         0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.3130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2053
_reflns_number_total             2913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08188j2.cif
_cod_data_source_block           2
_cod_database_code               7229256
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3-H5A
 2.2 with sigma of 0.02
 H5B-H3
 2.2 with sigma of 0.02
 C8-N5
 1.4 with sigma of 0.02
 N5-C8A
 1.4 with sigma of 0.02
 C8A-C8
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) N5(0.5) H5A(0.5) H5B(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
6.a Riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C6(H6), C12(H12), C9(H9)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.5000 0.34558(4) 0.7500 0.0211(5) Uani 1 2 d S TU P . .
Cd1 Cd 0.7500 0.2500 1.0000 0.0224(5) Uani 1 2 d S TU P . .
S1 S 0.3778(2) 0.30317(13) 0.3790(4) 0.0347(8) Uani 1 1 d . U . . .
O1 O 0.7259(10) 0.3428(4) 0.8976(17) 0.063(3) Uani 1 1 d . U . . .
O5 O 0.4224(7) 0.2401(5) 0.4092(16) 0.062(3) Uani 1 1 d . U . . .
O2 O 0.6118(7) 0.4195(4) 0.7981(13) 0.043(2) Uani 1 1 d . U . . .
O6 O 0.3591(9) 0.3338(6) 0.2541(15) 0.063(3) Uani 1 1 d . U . . .
O7 O 1.0777(5) 0.7428(3) 0.7944(10) 0.0226(18) Uani 1 1 d . U . . .
O3 O 0.4460(7) 0.3439(4) 0.5110(12) 0.042(2) Uani 1 1 d . U . . .
O4 O 0.2828(6) 0.2957(4) 0.3552(10) 0.0320(19) Uani 1 1 d . U . . .
C5 C 0.8703(8) 0.5085(4) 0.7783(15) 0.027(3) Uani 1 1 d . U . . .
C4 C 0.7815(8) 0.5326(5) 0.7393(17) 0.034(3) Uani 1 1 d . U . . .
H4 H 0.7616 0.5732 0.7008 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7231(9) 0.4972(5) 0.7570(19) 0.045(3) Uani 1 1 d . U . . .
H3 H 0.6642 0.5143 0.7283 0.053 Uiso 1 1 calc DR . . . .
C2 C 0.7500(9) 0.4369(5) 0.8161(16) 0.032(3) Uani 1 1 d . U . . .
C7 C 0.8391(9) 0.4119(5) 0.8606(17) 0.035(3) Uani 1 1 d . U . . .
H7 H 0.8599 0.3719 0.9030 0.042 Uiso 1 1 calc R . . . .
C6 C 0.8975(8) 0.4490(5) 0.8394(17) 0.034(3) Uani 1 1 d . U . . .
H6 H 0.9567 0.4322 0.8683 0.041 Uiso 1 1 calc R . . . .
C0AA C 0.9362(8) 0.5452(4) 0.7624(16) 0.030(3) Uani 1 1 d . U . . .
C1 C 0.6899(10) 0.3970(5) 0.8356(17) 0.035(3) Uani 1 1 d . U . . .
C11 C 1.0000 0.7117(6) 0.7500 0.022(3) Uani 1 2 d S TU P . .
C10 C 1.0000 0.6426(7) 0.7500 0.028(4) Uani 1 2 d S TU P . .
C12 C 1.0000 0.5129(6) 0.7500 0.027(4) Uani 1 2 d S TU P . .
H12 H 1.0000 0.4691 0.7500 0.033 Uiso 1 2 calc RS T P . .
C9 C 0.9331(7) 0.6105(4) 0.7564(14) 0.022(2) Uani 1 1 d . U . . .
H9 H 0.8871 0.6325 0.7566 0.027 Uiso 1 1 calc R . . . .
N1 N 0.6204(9) 0.2254(6) 0.5561(16) 0.050(3) Uani 1 1 d . U . . .
H1A H 0.6599 0.2154 0.6540 0.061 Uiso 1 1 calc R . . . .
H1B H 0.5585 0.2291 0.5231 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6528(14) 0.2866(9) 0.538(2) 0.070(5) Uani 1 1 d . U . . .
H13A H 0.6362 0.2880 0.4401 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.7236 0.2910 0.6156 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.6197 0.3204 0.5455 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.6236(14) 0.1760(10) 0.473(3) 0.080(6) Uani 1 1 d . U . . .
H14A H 0.5894 0.1894 0.3709 0.120 Uiso 1 1 calc GR . . . .
H14B H 0.5917 0.1390 0.4729 0.120 Uiso 1 1 calc GR . . . .
H14C H 0.6917 0.1665 0.5209 0.120 Uiso 1 1 calc GR . . . .
C8 C 0.442(3) 0.565(2) 0.624(4) 0.073(7) Uani 0.5 1 d D U . A -1
H8A H 0.4471 0.5699 0.5455 0.110 Uiso 0.5 1 d R . . A -1
H8B H 0.4180 0.6030 0.6347 0.110 Uiso 0.5 1 d R . . A -1
H8C H 0.3966 0.5310 0.5965 0.110 Uiso 0.5 1 d R . . A -1
N5 N 0.5343(19) 0.5480(13) 0.757(3) 0.083(6) Uani 0.5 1 d D U . A -1
H5A H 0.5787 0.5731 0.7664 0.100 Uiso 0.5 1 calc DR . . A -1
H5B H 0.5468 0.5092 0.7438 0.100 Uiso 0.5 1 calc DR . . A -1
C8A C 0.556(3) 0.5483(19) 0.897(4) 0.067(7) Uani 0.5 1 d D U . A -1
H8AA H 0.5928 0.5855 0.9517 0.101 Uiso 0.5 1 d R . . A -1
H8AB H 0.5943 0.5117 0.9542 0.101 Uiso 0.5 1 d R . . A -1
H8AC H 0.4945 0.5479 0.8812 0.101 Uiso 0.5 1 d R . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
O2 Cd2 O2 92.9(4) . 2_656
O2 Cd2 O7 106.9(3) . 3_445
O2 Cd2 O7 160.0(3) 2_656 3_445
O2 Cd2 O7 160.0(3) . 4_646
O2 Cd2 O7 106.9(3) 2_656 4_646
O2 Cd2 C11 133.5(2) . 3_445
O2 Cd2 C11 133.5(2) 2_656 3_445
O7 Cd2 O7 53.5(3) 4_646 3_445
O7 Cd2 C11 26.77(15) 3_445 3_445
O7 Cd2 C11 26.77(15) 4_646 3_445
O3 Cd2 O2 86.2(3) . .
O3 Cd2 O2 86.2(3) 2_656 2_656
O3 Cd2 O2 95.1(4) . 2_656
O3 Cd2 O2 95.1(4) 2_656 .
O3 Cd2 O7 89.3(3) . 4_646
O3 Cd2 O7 89.1(3) 2_656 4_646
O3 Cd2 O7 89.3(3) 2_656 3_445
O3 Cd2 O7 89.1(3) . 3_445
O3 Cd2 O3 178.2(4) . 2_656
O3 Cd2 C11 89.1(2) . 3_445
O3 Cd2 C11 89.1(2) 2_656 3_445
O1 Cd1 O1 180.0 7_657 .
O1 Cd1 O7 80.6(4) 7_657 5_767
O1 Cd1 O7 99.4(4) . 5_767
O1 Cd1 O7 99.4(4) 7_657 3_445
O1 Cd1 O7 80.6(4) . 3_445
O1 Cd1 O4 87.5(4) 7_657 8_556
O1 Cd1 O4 92.5(4) 7_657 2_656
O1 Cd1 O4 87.5(4) . 2_656
O1 Cd1 O4 92.5(4) . 8_556
O7 Cd1 O7 180.0 3_445 5_767
O4 Cd1 O7 89.8(3) 2_656 5_767
O4 Cd1 O7 89.8(3) 8_556 3_445
O4 Cd1 O7 90.2(3) 8_556 5_767
O4 Cd1 O7 90.2(3) 2_656 3_445
O4 Cd1 O4 180.0 8_556 2_656
O5 S1 O4 107.5(5) . .
O6 S1 O5 113.8(8) . .
O6 S1 O3 106.6(7) . .
O6 S1 O4 110.6(6) . .
O3 S1 O5 109.6(6) . .
O3 S1 O4 108.8(5) . .
C1 O1 Cd1 163.6(9) . .
C1 O2 Cd2 113.6(7) . .
Cd1 O7 Cd2 109.4(3) 3 3
C11 O7 Cd2 94.1(6) . 3
C11 O7 Cd1 141.1(6) . 3
S1 O3 Cd2 134.1(5) . .
S1 O4 Cd1 132.0(5) . 2_656
C4 C5 C0AA 123.3(9) . .
C6 C5 C4 116.7(8) . .
C6 C5 C0AA 120.0(8) . .
C5 C4 H4 119.3 . .
C3 C4 C5 121.4(9) . .
C3 C4 H4 119.3 . .
C4 C3 H3 119.1 . .
C4 C3 C2 121.7(10) . .
C2 C3 H3 119.1 . .
C3 C2 C7 118.8(9) . .
C3 C2 C1 123.8(10) . .
C7 C2 C1 117.4(9) . .
C2 C7 H7 120.8 . .
C2 C7 C6 118.5(9) . .
C6 C7 H7 120.8 . .
C5 C6 C7 122.9(9) . .
C5 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C12 C0AA C5 118.9(9) . .
C9 C0AA C5 121.3(8) . .
C9 C0AA C12 119.7(8) . .
O1 C1 C2 117.1(10) . .
O2 C1 O1 125.4(10) . .
O2 C1 C2 117.4(10) . .
O7 C11 Cd2 59.1(6) 2_756 3
O7 C11 Cd2 59.1(6) . 3
O7 C11 O7 118.2(12) 2_756 .
O7 C11 C10 120.9(6) 2_756 .
O7 C11 C10 120.9(6) . .
C10 C11 Cd2 180.0 . 3
C9 C10 C11 119.3(6) . .
C9 C10 C11 119.3(6) 2_756 .
C9 C10 C9 121.3(13) . 2_756
C0AA C12 C0AA 120.8(12) 2_756 .
C0AA C12 H12 119.6 2_756 .
C0AA C12 H12 119.6 . .
C0AA C9 C10 119.0(9) . .
C0AA C9 H9 120.5 . .
C10 C9 H9 120.5 . .
H1A N1 H1B 108.0 . .
C13 N1 H1A 109.3 . .
C13 N1 H1B 109.3 . .
C14 N1 H1A 109.3 . .
C14 N1 H1B 109.3 . .
C14 N1 C13 111.5(13) . .
N1 C13 H13A 109.5 . .
N1 C13 H13B 109.5 . .
N1 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C8 H8A 109.1 . .
N5 C8 H8B 111.6 . .
N5 C8 H8C 107.7 . .
C8 N5 H5A 106.7 . .
C8 N5 H5B 106.7 . .
C8 N5 C8A 123(2) . .
H5A N5 H5B 106.6 . .
C8A N5 H5A 106.7 . .
C8A N5 H5B 106.7 . .
N5 C8A H8AA 109.2 . .
N5 C8A H8AB 109.7 . .
N5 C8A H8AC 109.6 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O2 2.280(7) .
Cd2 O2 2.280(7) 2_656
Cd2 O7 2.446(6) 3_445
Cd2 O7 2.446(6) 4_646
Cd2 O3 2.259(10) 2_656
Cd2 O3 2.259(10) .
Cd2 C11 2.843(14) 3_445
Cd1 O1 2.194(8) .
Cd1 O1 2.194(8) 7_657
Cd1 O7 2.358(8) 3_445
Cd1 O7 2.358(8) 5_767
Cd1 O4 2.290(8) 8_556
Cd1 O4 2.290(8) 2_656
S1 O5 1.475(10) .
S1 O6 1.408(12) .
S1 O3 1.467(10) .
S1 O4 1.505(7) .
O1 C1 1.287(15) .
O2 C1 1.233(14) .
O7 Cd2 2.446(6) 3
O7 Cd1 2.358(8) 3
O7 C11 1.284(10) .
O4 Cd1 2.290(8) 2_656
C5 C4 1.406(12) .
C5 C6 1.373(14) .
C5 C0AA 1.494(12) .
C4 H4 0.9300 .
C4 C3 1.381(14) .
C3 H3 0.9300 .
C3 C2 1.382(15) .
C2 C7 1.394(15) .
C2 C1 1.473(14) .
C7 H7 0.9300 .
C7 C6 1.427(13) .
C6 H6 0.9300 .
C0AA C12 1.389(12) .
C0AA C9 1.389(13) .
C11 Cd2 2.843(14) 3
C11 O7 1.284(10) 2_756
C11 C10 1.468(19) .
C10 C9 1.393(11) .
C10 C9 1.393(11) 2_756
C12 C0AA 1.389(12) 2_756
C12 H12 0.9300 .
C9 H9 0.9300 .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 C13 1.49(2) .
N1 C14 1.44(2) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9599 .
C8 H8C 0.9600 .
C8 N5 1.382(19) .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N5 C8A 1.395(19) .
C8A H8AA 0.9598 .
C8A H8AB 0.9603 .
C8A H8AC 0.9599 .
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
Cd2 O2 C1 O1 -25.2(18) . .
Cd2 O2 C1 C2 158.6(10) . .
Cd2 O7 C11 O7 0.002(1) 3 2_756
Cd2 O7 C11 C10 180.000(0) 3 .
Cd1 O1 C1 O2 -3(5) . .
Cd1 O1 C1 C2 174(4) . .
Cd1 O7 C11 Cd2 128.3(10) 3 3
Cd1 O7 C11 O7 128.3(10) 3 2_756
Cd1 O7 C11 C10 -51.7(10) 3 .
O5 S1 O3 Cd2 -68.1(9) . .
O5 S1 O4 Cd1 53.9(9) . 2_656
O6 S1 O3 Cd2 168.3(8) . .
O6 S1 O4 Cd1 178.6(7) . 2_656
O7 C11 C10 C9 156.5(7) . .
O7 C11 C10 C9 156.5(7) 2_756 2_756
O7 C11 C10 C9 -23.5(7) . 2_756
O7 C11 C10 C9 -23.5(7) 2_756 .
O3 S1 O4 Cd1 -64.7(8) . 2_656
O4 S1 O3 Cd2 49.1(9) . .
C5 C4 C3 C2 1(2) . .
C5 C0AA C12 C0AA -178.9(14) . 2_756
C5 C0AA C9 C10 176.5(11) . .
C4 C5 C6 C7 1(2) . .
C4 C5 C0AA C12 -157.0(12) . .
C4 C5 C0AA C9 21(2) . .
C4 C3 C2 C7 1(2) . .
C4 C3 C2 C1 -179.3(14) . .
C3 C2 C7 C6 -2(2) . .
C3 C2 C1 O1 -177.4(16) . .
C3 C2 C1 O2 -1(2) . .
C2 C7 C6 C5 0(2) . .
C7 C2 C1 O1 3(2) . .
C7 C2 C1 O2 179.1(12) . .
C6 C5 C4 C3 -2(2) . .
C6 C5 C0AA C12 25.9(19) . .
C6 C5 C0AA C9 -155.7(13) . .
C0AA C5 C4 C3 -179.4(14) . .
C0AA C5 C6 C7 178.7(13) . .
C1 C2 C7 C6 178.5(13) . .
C11 C10 C9 C0AA -177.5(9) . .
C12 C0AA C9 C10 -5.1(18) . .
C9 C0AA C12 C0AA 2.6(9) . 2_756
C9 C10 C9 C0AA 2.5(9) 2_756 .
