#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222895.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_7222895
loop_
_publ_author_name
'Wang, Lei'
'Liu, Qi-Kui'
'Chu, Xin'
'Pan, Hong'
'Zhu, Neng-Xiu'
'Ma, Jian-Ping'
'Ren, Jian-Cheng'
'Dong, Yu-Bin'
_publ_section_title
;
 Reversible adsorption and separation of volatile aromatics based on a
 porous Cd(ii) MOF
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8657
_journal_paper_doi               10.1039/C5CE01912E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C70 H64 Cd N4 O10 S2'
_chemical_formula_weight         1297.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3542(6)
_cell_length_b                   13.5093(2)
_cell_length_c                   18.2748(3)
_cell_measurement_reflns_used    7273
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.9680
_cell_measurement_theta_min      4.7030
_cell_volume                     6680.2(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11972
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.3853
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0382
_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)+(0.0688P)²+17.5201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                5470
_reflns_number_total             5885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01912e2.cif
_cod_data_source_block           exp_1182
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222893--7222897.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7222895
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.2500 0.5000 0.01511(11) Uani 1 2 d S . .
N1 N 0.33202(8) 0.30025(17) 0.52864(13) 0.0198(5) Uani 1 1 d . A .
N2 N 0.72344(8) 1.08900(17) 1.00931(13) 0.0203(5) Uani 1 1 d . . .
O1 O 0.57683(8) 0.52206(18) 0.71927(12) 0.0327(5) Uani 1 1 d . . .
O2 O 0.64261(8) 0.57501(16) 0.86849(11) 0.0279(5) Uani 1 1 d . A .
O3 O 0.24068(9) 0.27701(18) 0.37291(12) 0.0298(5) Uani 1 1 d . . .
O4 O 0.20398(8) 0.17669(16) 0.26096(12) 0.0283(5) Uani 1 1 d . . .
O5 O 0.27539(9) 0.2807(2) 0.26780(14) 0.0357(5) Uani 1 1 d . . .
S8 S 0.23094(3) 0.26607(5) 0.28979(4) 0.02131(17) Uani 1 1 d . C .
C1 C 0.35904(10) 0.3256(2) 0.59966(16) 0.0222(6) Uani 1 1 d . . .
H1 H 0.3440 0.3250 0.6385 0.027 Uiso 1 1 calc R . .
C2 C 0.40810(11) 0.3525(2) 0.61786(18) 0.0280(7) Uani 1 1 d . A .
H2 H 0.4254 0.3695 0.6680 0.034 Uiso 1 1 calc R . .
C3 C 0.43166(12) 0.3541(3) 0.5609(2) 0.0342(8) Uani 1 1 d . . .
C4 C 0.40283(12) 0.3293(3) 0.4869(2) 0.0372(8) Uani 1 1 d . A .
H4 H 0.4166 0.3308 0.4467 0.045 Uiso 1 1 calc R . .
C5 C 0.35409(11) 0.3028(2) 0.47330(18) 0.0278(7) Uani 1 1 d . . .
H5 H 0.3357 0.2859 0.4236 0.033 Uiso 1 1 calc R A .
C6 C 0.4860(9) 0.3712(14) 0.5825(14) 0.033(3) Uani 0.68(2) 1 d P A 1
C7 C 0.50772(12) 0.4401(3) 0.63998(18) 0.0331(8) Uani 1 1 d . . .
H7 H 0.4890 0.4744 0.6656 0.040 Uiso 1 1 calc R A 1
C8 C 0.560(2) 0.455(6) 0.658(3) 0.036(9) Uani 0.68(2) 1 d P A 1
C9 C 0.5878(3) 0.4077(9) 0.6217(6) 0.038(2) Uani 0.68(2) 1 d P A 1
H9 H 0.6218 0.4171 0.6362 0.045 Uiso 0.68(2) 1 calc PR A 1
C10 C 0.5649(2) 0.3441(9) 0.5625(6) 0.046(3) Uani 0.68(2) 1 d P A 1
H10 H 0.5839 0.3133 0.5355 0.055 Uiso 0.68(2) 1 calc PR A 1
C11 C 0.5153(3) 0.3250(9) 0.5424(6) 0.042(2) Uani 0.68(2) 1 d P A 1
H11 H 0.5010 0.2816 0.5023 0.050 Uiso 0.68(2) 1 calc PR A 1
C6' C 0.482(2) 0.400(3) 0.569(3) 0.035(7) Uani 0.32(2) 1 d P A 2
C8' C 0.555(5) 0.470(12) 0.659(7) 0.032(16) Uani 0.32(2) 1 d P A 2
C9' C 0.5810(7) 0.451(2) 0.5998(11) 0.038(4) Uani 0.32(2) 1 d P A 2
H9' H 0.6135 0.4713 0.6083 0.045 Uiso 0.32(2) 1 calc PR A 2
C10' C 0.5561(5) 0.4028(19) 0.5327(10) 0.043(5) Uani 0.32(2) 1 d P A 2
H10' H 0.5728 0.3886 0.4972 0.051 Uiso 0.32(2) 1 calc PR A 2
C11' C 0.5072(6) 0.3752(19) 0.5167(11) 0.037(5) Uani 0.32(2) 1 d P A 2
H11' H 0.4915 0.3410 0.4719 0.045 Uiso 0.32(2) 1 calc PR A 2
C12 C 0.69576(12) 1.0435(2) 0.94586(17) 0.0300(7) Uani 1 1 d . . .
H12 H 0.6844 1.0808 0.9013 0.036 Uiso 1 1 calc R . .
C13 C 0.68319(13) 0.9448(2) 0.94277(17) 0.0306(7) Uani 1 1 d . . .
H13 H 0.6635 0.9175 0.8971 0.037 Uiso 1 1 calc R . .
C14 C 0.69997(10) 0.8857(2) 1.00792(15) 0.0194(6) Uani 1 1 d . . .
C15 C 0.72691(11) 0.9344(2) 1.07451(16) 0.0229(6) Uani 1 1 d . . .
H15 H 0.7376 0.8996 1.1204 0.027 Uiso 1 1 calc R . .
C16 C 0.73785(11) 1.0336(2) 1.07296(16) 0.0228(6) Uani 1 1 d . . .
H16 H 0.7561 1.0637 1.1184 0.027 Uiso 1 1 calc R . .
C17 C 0.68985(10) 0.7777(2) 1.00653(16) 0.0187(5) Uani 1 1 d . . .
C18 C 0.66916(11) 0.7291(2) 0.93688(17) 0.0209(6) Uani 1 1 d . . .
H18 H 0.6606 0.7650 0.8914 0.025 Uiso 1 1 calc R . .
C19 C 0.66126(10) 0.6280(2) 0.93499(16) 0.0212(6) Uani 1 1 d . . .
C20 C 0.67342(11) 0.5730(2) 1.00234(16) 0.0226(6) Uani 1 1 d . . .
H20 H 0.6677 0.5051 1.0011 0.027 Uiso 1 1 calc R . .
C21 C 0.69422(11) 0.6210(2) 1.07112(16) 0.0242(6) Uani 1 1 d . . .
H21 H 0.7029 0.5849 1.1165 0.029 Uiso 1 1 calc R . .
C22 C 0.70242(12) 0.7223(2) 1.07365(17) 0.0241(6) Uani 1 1 d . . .
H22 H 0.7164 0.7534 1.1206 0.029 Uiso 1 1 calc R . .
C23 C 0.62761(12) 0.5505(3) 0.73510(18) 0.0308(7) Uani 1 1 d . A .
H23A H 0.6332 0.5786 0.6896 0.037 Uiso 1 1 calc R . .
H23B H 0.6489 0.4932 0.7506 0.037 Uiso 1 1 calc R . .
C24 C 0.63896(12) 0.6256(2) 0.79842(16) 0.0279(7) Uani 1 1 d . . .
H24A H 0.6698 0.6589 0.8018 0.033 Uiso 1 1 calc R A .
H24B H 0.6129 0.6749 0.7885 0.033 Uiso 1 1 calc R . .
C25 C 0.19195(12) 0.3673(2) 0.25111(17) 0.0288(7) Uani 1 1 d . . .
C26 C 0.21145(15) 0.4618(3) 0.2578(2) 0.0376(8) Uani 1 1 d . C .
H26 H 0.2454 0.4681 0.2800 0.045 Uiso 1 1 calc R B 1
C27 C 0.1864(10) 0.543(3) 0.2355(15) 0.035(4) Uani 0.61(4) 1 d P C 1
H27 H 0.2025 0.6030 0.2380 0.042 Uiso 0.61(4) 1 calc PR C 1
C28 C 0.1341(8) 0.5373(14) 0.2074(10) 0.051(3) Uani 0.61(4) 1 d P C 1
C29 C 0.1119(5) 0.4419(8) 0.2056(13) 0.063(4) Uani 0.61(4) 1 d P C 1
H29 H 0.0777 0.4353 0.1897 0.075 Uiso 0.61(4) 1 calc PR C 1
C30 C 0.1420(6) 0.3590(11) 0.2279(11) 0.046(3) Uani 0.61(4) 1 d P C 1
H30 H 0.1276 0.2970 0.2268 0.055 Uiso 0.61(4) 1 calc PR C 1
C31 C 0.0993(6) 0.6270(10) 0.1845(12) 0.086(5) Uani 0.61(4) 1 d P C 1
H31A H 0.0884 0.6468 0.2273 0.128 Uiso 0.61(4) 1 calc PR C 1
H31B H 0.0711 0.6092 0.1422 0.128 Uiso 0.61(4) 1 calc PR C 1
H31C H 0.1166 0.6808 0.1696 0.128 Uiso 0.61(4) 1 calc PR C 1
C32 C 0.4606(11) 0.975(2) 0.632(2) 0.099(9) Uani 0.25 1 d P D 1
C33 C 0.4858(11) 0.991(3) 0.708(2) 0.107(9) Uani 0.25 1 d P . 1
C34 C 0.5000 0.907(2) 0.7500 0.120(7) Uani 0.50 2 d SP . 1
H34 H 0.5178 0.9149 0.8033 0.144 Uiso 0.25 1 d PR . 1
C35 C 0.493(2) 0.809(2) 0.728(2) 0.106(17) Uani 0.25 1 d P . 1
H35 H 0.5037 0.7530 0.7611 0.127 Uiso 0.25 1 d PR . 1
C36 C 0.4678(9) 0.794(2) 0.652(2) 0.089(8) Uani 0.25 1 d P D 1
H36 H 0.4611 0.7309 0.6321 0.106 Uiso 0.25 1 calc PR D 1
C37 C 0.4530(9) 0.878(2) 0.6077(18) 0.091(8) Uani 0.25 1 d P D 1
H37 H 0.4362 0.8672 0.5562 0.109 Uiso 0.25 1 calc PR D 1
C38 C 0.441(6) 1.058(7) 0.575(4) 0.12(2) Uani 0.25 1 d P D 1
H38A H 0.4495 1.1203 0.6005 0.184 Uiso 0.25 1 calc PR D 1
H38B H 0.4058 1.0520 0.5553 0.184 Uiso 0.25 1 calc PR D 1
H38C H 0.4554 1.0525 0.5342 0.184 Uiso 0.25 1 calc PR D 1
C39 C 0.5000 1.0886(19) 0.7500 0.128(8) Uani 0.50 2 d SP . 1
H39A H 0.4884 1.1426 0.7152 0.193 Uiso 0.25 1 d PR . 1
H39B H 0.4853 1.0923 0.7909 0.193 Uiso 0.25 1 d PR . 1
H39C H 0.5353 1.0923 0.7708 0.193 Uiso 0.25 1 d PR . 1
C27' C 0.1723(14) 0.542(4) 0.223(3) 0.040(9) Uani 0.39(4) 1 d P C 2
H27' H 0.1803 0.6081 0.2340 0.048 Uiso 0.39(4) 1 calc PR C 2
C28' C 0.1300(12) 0.521(2) 0.1793(19) 0.055(6) Uani 0.39(4) 1 d P C 2
C29' C 0.1145(6) 0.4274(15) 0.1672(18) 0.051(5) Uani 0.39(4) 1 d P C 2
H29' H 0.0825 0.4159 0.1358 0.062 Uiso 0.39(4) 1 calc PR C 2
C30' C 0.1435(8) 0.3462(18) 0.1991(15) 0.037(4) Uani 0.39(4) 1 d P C 2
H30' H 0.1323 0.2817 0.1876 0.044 Uiso 0.39(4) 1 calc PR C 2
C31' C 0.0994(9) 0.6132(18) 0.142(2) 0.086(8) Uani 0.39(4) 1 d P C 2
H31D H 0.0954 0.6139 0.0884 0.129 Uiso 0.39(4) 1 calc PR C 2
H31E H 0.1164 0.6721 0.1655 0.129 Uiso 0.39(4) 1 calc PR C 2
H31F H 0.0675 0.6106 0.1506 0.129 Uiso 0.39(4) 1 calc PR C 2
C32' C 0.5240(12) 0.981(3) 0.490(2) 0.101(9) Uani 0.25 1 d P . 2
C33' C 0.481(9) 0.93(3) 0.49(2) 0.10(4) Uani 0.25 1 d P . 2
C34' C 0.4435(13) 0.970(3) 0.509(2) 0.107(10) Uani 0.25 1 d P . 2
H34' H 0.4121 0.9542 0.5158 0.129 Uiso 0.25 1 d PR . 2
C35' C 0.449(6) 1.07(2) 0.539(14) 0.11(4) Uani 0.25 1 d P . 2
H35' H 0.4322 1.1135 0.5612 0.130 Uiso 0.25 1 d PR . 2
C36' C 0.4917(12) 1.116(3) 0.542(2) 0.097(9) Uani 0.25 1 d P . 2
H36' H 0.5061 1.1799 0.5584 0.116 Uiso 0.25 1 d PR . 2
C37' C 0.530(10) 1.08(3) 0.52(2) 0.10(4) Uani 0.25 1 d P . 2
H37' H 0.5616 1.0920 0.5130 0.118 Uiso 0.25 1 d PR . 2
C38' C 0.565(8) 0.94(2) 0.463(13) 0.11(4) Uani 0.25 1 d P . 2
H38D H 0.5442 0.8775 0.4507 0.167 Uiso 0.25 1 d PR . 2
H38E H 0.5697 0.9621 0.4177 0.167 Uiso 0.25 1 d PR . 2
H38F H 0.5959 0.9180 0.4991 0.167 Uiso 0.25 1 d PR . 2
C39' C 0.4757(14) 0.826(3) 0.454(2) 0.126(12) Uani 0.25 1 d P . 2
H39D H 0.4956 0.7851 0.4321 0.189 Uiso 0.25 1 d PR . 2
H39E H 0.4704 0.7933 0.4974 0.189 Uiso 0.25 1 d PR . 2
H39F H 0.4444 0.8383 0.4162 0.189 Uiso 0.25 1 d PR . 2
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'
Cd Cd 0.1185 4.6533 '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'
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
O3 Cd1 O3 180.00(2) 7_556 .
O3 Cd1 N2 90.95(8) 7_556 8_465
O3 Cd1 N2 89.05(8) . 8_465
O3 Cd1 N2 89.05(8) 7_556 2_646
O3 Cd1 N2 90.95(8) . 2_646
N2 Cd1 N2 180.0 8_465 2_646
O3 Cd1 N1 90.78(8) 7_556 .
O3 Cd1 N1 89.22(8) . .
N2 Cd1 N1 91.97(8) 8_465 .
N2 Cd1 N1 88.03(8) 2_646 .
O3 Cd1 N1 89.22(8) 7_556 7_556
O3 Cd1 N1 90.78(8) . 7_556
N2 Cd1 N1 88.03(8) 8_465 7_556
N2 Cd1 N1 91.97(8) 2_646 7_556
N1 Cd1 N1 180.0 . 7_556
C5 N1 C1 117.6(2) . .
C5 N1 Cd1 119.92(19) . .
C1 N1 Cd1 122.43(18) . .
C12 N2 C16 116.3(3) . .
C12 N2 Cd1 118.99(19) . 2_666
C16 N2 Cd1 124.37(19) . 2_666
C8' O1 C8 9(10) . .
C8' O1 C23 121(5) . .
C8 O1 C23 115(2) . .
C19 O2 C24 116.7(2) . .
S8 O3 Cd1 164.53(16) . .
O4 S8 O5 115.09(15) . .
O4 S8 O3 112.18(13) . .
O5 S8 O3 111.33(14) . .
O4 S8 C25 107.56(15) . .
O5 S8 C25 106.01(15) . .
O3 S8 C25 103.75(14) . .
N1 C1 C2 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.9(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 116.5(3) . .
C2 C3 C6 119.6(10) . .
C4 C3 C6 123.6(10) . .
C2 C3 C6' 125(2) . .
C4 C3 C6' 117(2) . .
C6 C3 C6' 17.3(16) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 122.7(3) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C11 119.4(18) . .
C7 C6 C3 119.2(17) . .
C11 C6 C3 121.2(18) . .
C8' C7 C6' 125(6) . .
C8' C7 C6 125(6) . .
C6' C7 C6 18.6(17) . .
C8' C7 C8 9(10) . .
C6' C7 C8 119(3) . .
C6 C7 C8 117(3) . .
C8' C7 H7 113.4 . .
C6' C7 H7 115.9 . .
C6 C7 H7 121.4 . .
C8 C7 H7 121.4 . .
C9 C8 O1 126(4) . .
C9 C8 C7 123(4) . .
O1 C8 C7 111(4) . .
C8 C9 C10 118(3) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 C9 122.2(6) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C6 119.6(12) . .
C10 C11 H11 120.2 . .
C6 C11 H11 120.2 . .
C7 C6' C11' 119(4) . .
C7 C6' C3 118(4) . .
C11' C6' C3 120(4) . .
O1 C8' C7 124(9) . .
O1 C8' C9' 120(9) . .
C7 C8' C9' 116(9) . .
C10' C9' C8' 119(5) . .
C10' C9' H9' 120.4 . .
C8' C9' H9' 120.4 . .
C11' C10' C9' 122.0(12) . .
C11' C10' H10' 119.0 . .
C9' C10' H10' 119.0 . .
C10' C11' C6' 119(3) . .
C10' C11' H11' 120.6 . .
C6' C11' H11' 120.6 . .
N2 C12 C13 123.9(3) . .
N2 C12 H12 118.1 . .
C13 C12 H12 118.1 . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 115.7(3) . .
C15 C14 C17 122.1(3) . .
C13 C14 C17 122.2(3) . .
C16 C15 C14 120.6(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
N2 C16 C15 123.3(3) . .
N2 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C22 C17 C18 118.6(3) . .
C22 C17 C14 121.1(3) . .
C18 C17 C14 120.3(3) . .
C19 C18 C17 120.6(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
O2 C19 C18 123.6(3) . .
O2 C19 C20 115.7(3) . .
C18 C19 C20 120.7(3) . .
C21 C20 C19 118.7(3) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 121.1(3) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C17 120.4(3) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
O1 C23 C24 107.9(3) . .
O1 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O1 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
O2 C24 C23 108.0(3) . .
O2 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
O2 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C30 C25 C26 117.2(7) . .
C30 C25 C30' 23.1(6) . .
C26 C25 C30' 121.1(9) . .
C30 C25 S8 122.1(6) . .
C26 C25 S8 119.6(3) . .
C30' C25 S8 117.9(10) . .
C27 C26 C25 125.5(14) . .
C27 C26 C27' 13(3) . .
C25 C26 C27' 113.1(18) . .
C27 C26 H26 117.3 . .
C25 C26 H26 117.3 . .
C27' C26 H26 129.6 . .
C26 C27 C28 119(3) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C29 117(2) . .
C27 C28 C31 125(2) . .
C29 C28 C31 117.5(18) . .
C30 C29 C28 119.4(13) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C25 C30 C29 121.1(11) . .
C25 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C33 C32 C37 117(3) . .
C33 C32 C38 124(5) . .
C37 C32 C38 119(5) . .
C34 C33 C32 115(3) . .
C34 C33 C39 117(3) . .
C32 C33 C39 128(3) . .
C33 C34 C35 130(2) . .
C33 C34 H34 117.0 . .
C35 C34 H34 113.1 . .
C36 C35 C34 115(3) . .
C36 C35 H35 119.3 . .
C34 C35 H35 125.7 . .
C35 C36 C37 117(3) . .
C35 C36 H36 121.5 . .
C37 C36 H36 121.5 . .
C36 C37 C32 126(3) . .
C36 C37 H37 116.8 . .
C32 C37 H37 116.8 . .
C32 C38 H38A 109.5 . .
C32 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C33 C39 H39A 109.8 . .
C33 C39 H39B 109.2 . .
H39A C39 H39B 109.5 . .
C33 C39 H39C 109.4 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C28' C27' H27' 118.9 . .
C26 C27' H27' 118.9 . .
C27' C28' C29' 122(3) . .
C27' C28' C31' 113(3) . .
C29' C28' C31' 125(2) . .
C28' C29' H29' 118.2 . .
C30' C29' H29' 118.2 . .
C29' C30' H30' 121.7 . .
C25 C30' H30' 121.7 . .
C28' C31' H31D 109.5 . .
C28' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C28' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C33' C34' H34' 141.7 . .
C36' C35' H35' 100.6 . .
C34' C35' H35' 141.5 . .
C35' C36' H36' 138.1 . .
C37' C36' H36' 98.3 . .
C32' C38' H38D 87.0 . .
C32' C38' H38E 116.8 . .
H38D C38' H38E 109.5 . .
C32' C38' H38F 121.7 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
H39D C39' H39E 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.287(2) 7_556
Cd1 O3 2.287(2) .
Cd1 N2 2.324(2) 8_465
Cd1 N2 2.324(2) 2_646
Cd1 N1 2.327(2) .
Cd1 N1 2.327(2) 7_556
N1 C5 1.339(4) .
N1 C1 1.340(4) .
N2 C12 1.339(4) .
N2 C16 1.340(4) .
N2 Cd1 2.324(2) 2_666
O1 C8' 1.30(13) .
O1 C8 1.41(6) .
O1 C23 1.433(4) .
O2 C19 1.373(3) .
O2 C24 1.428(4) .
O3 S8 1.468(2) .
O4 S8 1.442(2) .
O5 S8 1.446(2) .
S8 C25 1.768(3) .
C1 C2 1.379(4) .
C1 H1 0.9300 .
C2 C3 1.394(5) .
C2 H2 0.9300 .
C3 C4 1.396(5) .
C3 C6 1.49(3) .
C3 C6' 1.51(6) .
C4 C5 1.376(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.40(3) .
C6 C11 1.41(3) .
C7 C8' 1.34(12) .
C7 C6' 1.39(6) .
C7 C8 1.43(6) .
C7 H7 0.9300 .
C8 C9 1.34(6) .
C9 C10 1.383(10) .
C9 H9 0.9300 .
C10 C11 1.368(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C6' C11' 1.41(6) .
C8' C9' 1.50(12) .
C9' C10' 1.38(2) .
C9' H9' 0.9300 .
C10' C11' 1.380(18) .
C10' H10' 0.9300 .
C11' H11' 0.9300 .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 C14 1.394(4) .
C13 H13 0.9300 .
C14 C15 1.393(4) .
C14 C17 1.485(4) .
C15 C16 1.378(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.389(4) .
C17 C18 1.397(4) .
C18 C19 1.383(4) .
C18 H18 0.9300 .
C19 C20 1.390(4) .
C20 C21 1.381(4) .
C20 H20 0.9300 .
C21 C22 1.386(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.500(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.356(16) .
C25 C26 1.382(5) .
C25 C30' 1.45(3) .
C26 C27 1.30(3) .
C26 C27' 1.55(5) .
C26 H26 0.9300 .
C27 C28 1.42(3) .
C27 H27 0.9300 .
C28 C29 1.43(2) .
C28 C31 1.54(2) .
C29 C30 1.394(17) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.37(4) .
C32 C37 1.39(4) .
C32 C38 1.51(8) .
C33 C34 1.36(4) .
C33 C39 1.52(4) .
C34 C35 1.37(4) .
C34 H34 0.9601 .
C35 C36 1.37(5) .
C35 H35 0.9600 .
C36 C37 1.38(4) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C38 H35' 0.8145 .
C39 H39A 0.9599 .
C39 H39B 0.9601 .
C39 H39C 0.9599 .
C27' C28' 1.26(4) .
C27' H27' 0.9300 .
C28' C29' 1.33(3) .
C28' C31' 1.55(3) .
C29' C30' 1.39(3) .
C29' H29' 0.9300 .
C30' H30' 0.9300 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
C32' C37' 1.4(4) .
C32' C33' 1.4(3) .
C32' C38' 1.5(2) .
C33' C34' 1.4(3) .
C33' C39' 1.5(4) .
C34' C35' 1.4(3) .
C34' H34' 0.9600 .
C35' C36' 1.38(19) .
C35' H35' 0.9601 .
C36' C37' 1.4(3) .
C36' H36' 0.9600 .
C37' H37' 0.9599 .
C38' H38D 0.9600 .
C38' H38E 0.9599 .
C38' H38F 0.9601 .
C39' H39D 0.9601 .
C39' H39E 0.9600 .
C39' H39F 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
O3 Cd1 N1 C5 162.3(2) 7_556 .
O3 Cd1 N1 C5 -17.7(2) . .
N2 Cd1 N1 C5 -106.7(2) 8_465 .
N2 Cd1 N1 C5 73.3(2) 2_646 .
N1 Cd1 N1 C5 16(100) 7_556 .
O3 Cd1 N1 C1 -16.4(2) 7_556 .
O3 Cd1 N1 C1 163.6(2) . .
N2 Cd1 N1 C1 74.6(2) 8_465 .
N2 Cd1 N1 C1 -105.4(2) 2_646 .
N1 Cd1 N1 C1 -163(100) 7_556 .
O3 Cd1 O3 S8 36(100) 7_556 .
N2 Cd1 O3 S8 -146.0(6) 8_465 .
N2 Cd1 O3 S8 34.0(6) 2_646 .
N1 Cd1 O3 S8 122.0(6) . .
N1 Cd1 O3 S8 -58.0(6) 7_556 .
Cd1 O3 S8 O4 15.0(6) . .
Cd1 O3 S8 O5 -115.6(6) . .
Cd1 O3 S8 C25 130.8(6) . .
C5 N1 C1 C2 -0.9(4) . .
Cd1 N1 C1 C2 177.9(2) . .
N1 C1 C2 C3 0.0(5) . .
C1 C2 C3 C4 1.2(5) . .
C1 C2 C3 C6 -172.6(8) . .
C1 C2 C3 C6' 168.0(17) . .
C2 C3 C4 C5 -1.5(6) . .
C6 C3 C4 C5 172.0(9) . .
C6' C3 C4 C5 -169.4(18) . .
C1 N1 C5 C4 0.5(5) . .
Cd1 N1 C5 C4 -178.3(3) . .
C3 C4 C5 N1 0.7(6) . .
C2 C3 C6 C7 -39.0(15) . .
C4 C3 C6 C7 147.7(10) . .
C6' C3 C6 C7 75(10) . .
C2 C3 C6 C11 145.7(11) . .
C4 C3 C6 C11 -27.5(15) . .
C6' C3 C6 C11 -101(11) . .
C11 C6 C7 C8' 3(8) . .
C3 C6 C7 C8' -173(8) . .
C11 C6 C7 C6' 99(11) . .
C3 C6 C7 C6' -77(10) . .
C11 C6 C7 C8 -3(4) . .
C3 C6 C7 C8 -179(3) . .
C8' O1 C8 C9 144(54) . .
C23 O1 C8 C9 10(7) . .
C8' O1 C8 C7 -39(46) . .
C23 O1 C8 C7 -173(3) . .
C8' C7 C8 C9 -147(52) . .
C6' C7 C8 C9 -21(7) . .
C6 C7 C8 C9 0(7) . .
C8' C7 C8 O1 37(44) . .
C6' C7 C8 O1 162(3) . .
C6 C7 C8 O1 -177(3) . .
O1 C8 C9 C10 179(4) . .
C7 C8 C9 C10 3(7) . .
C8 C9 C10 C11 -3(4) . .
C9 C10 C11 C6 0.2(16) . .
C7 C6 C11 C10 3.2(18) . .
C3 C6 C11 C10 178.5(10) . .
C8' C7 C6' C11' 9(9) . .
C6 C7 C6' C11' -88(10) . .
C8 C7 C6' C11' 0(5) . .
C8' C7 C6' C3 170(8) . .
C6 C7 C6' C3 73(9) . .
C8 C7 C6' C3 161(4) . .
C2 C3 C6' C7 3(4) . .
C4 C3 C6' C7 169.6(18) . .
C6 C3 C6' C7 -74(10) . .
C2 C3 C6' C11' 163.6(18) . .
C4 C3 C6' C11' -30(3) . .
C6 C3 C6' C11' 87(10) . .
C8 O1 C8' C7 130(58) . .
C23 O1 C8' C7 180(9) . .
C8 O1 C8' C9' -58(43) . .
C23 O1 C8' C9' -8(15) . .
C6' C7 C8' O1 168(9) . .
C6 C7 C8' O1 -169(9) . .
C6' C7 C8' C9' -4(15) . .
C6 C7 C8' C9' 19(15) . .
C8 C7 C8' C9' 55(42) . .
O1 C8' C9' C10' -174(8) . .
C7 C8' C9' C10' -2(14) . .
C8' C9' C10' C11' 3(8) . .
C9' C10' C11' C6' 2(3) . .
C7 C6' C11' C10' -8(3) . .
C3 C6' C11' C10' -168(2) . .
C16 N2 C12 C13 -2.0(5) . .
Cd1 N2 C12 C13 171.6(3) 2_666 .
N2 C12 C13 C14 -0.8(5) . .
C12 C13 C14 C15 3.5(5) . .
C12 C13 C14 C17 -176.5(3) . .
C13 C14 C15 C16 -3.3(4) . .
C17 C14 C15 C16 176.6(3) . .
C12 N2 C16 C15 2.2(4) . .
Cd1 N2 C16 C15 -171.1(2) 2_666 .
C14 C15 C16 N2 0.5(5) . .
C15 C14 C17 C22 6.9(4) . .
C13 C14 C17 C22 -173.2(3) . .
C15 C14 C17 C18 -170.6(3) . .
C13 C14 C17 C18 9.4(4) . .
C22 C17 C18 C19 0.2(4) . .
C14 C17 C18 C19 177.7(3) . .
C24 O2 C19 C18 10.3(4) . .
C24 O2 C19 C20 -168.0(3) . .
C17 C18 C19 O2 -177.8(3) . .
C17 C18 C19 C20 0.5(4) . .
O2 C19 C20 C21 177.4(3) . .
C18 C19 C20 C21 -0.9(4) . .
C19 C20 C21 C22 0.8(4) . .
C20 C21 C22 C17 -0.1(5) . .
C18 C17 C22 C21 -0.4(4) . .
C14 C17 C22 C21 -177.9(3) . .
C8' O1 C23 C24 169(8) . .
C8 O1 C23 C24 177(3) . .
C19 O2 C24 C23 169.0(2) . .
O1 C23 C24 O2 74.4(3) . .
O4 S8 C25 C30 24.7(11) . .
O5 S8 C25 C30 148.3(11) . .
O3 S8 C25 C30 -94.3(11) . .
O4 S8 C25 C26 -168.0(2) . .
O5 S8 C25 C26 -44.4(3) . .
O3 S8 C25 C26 73.0(3) . .
O4 S8 C25 C30' -1.5(10) . .
O5 S8 C25 C30' 122.1(10) . .
O3 S8 C25 C30' -120.6(10) . .
C30 C25 C26 C27 -8.3(18) . .
C30' C25 C26 C27 17.8(19) . .
S8 C25 C26 C27 -176.1(15) . .
C30 C25 C26 C27' -11(2) . .
C30' C25 C26 C27' 15(2) . .
S8 C25 C26 C27' -179(2) . .
C25 C26 C27 C28 5(3) . .
C27' C26 C27 C28 16(12) . .
C26 C27 C28 C29 0(3) . .
C26 C27 C28 C31 175.4(15) . .
C27 C28 C29 C30 -3(2) . .
C31 C28 C29 C30 -178.3(11) . .
C26 C25 C30 C29 5.2(14) . .
C30' C25 C30 C29 -101(4) . .
S8 C25 C30 C29 172.8(8) . .
C28 C29 C30 C25 -0.1(17) . .
C37 C32 C33 C34 -1(4) . .
C38 C32 C33 C34 179(7) . .
C37 C32 C33 C33 1(26) . 2_656
C38 C32 C33 C33 -179(100) . 2_656
C37 C32 C33 C39 179(2) . .
C38 C32 C33 C39 -1(8) . .
C32 C33 C34 C33 180(4) . 2_656
C39 C33 C34 C33 0.000(12) . 2_656
C32 C33 C34 C35 0(5) . .
C33 C33 C34 C35 -180(4) 2_656 .
C39 C33 C34 C35 -180(4) . .
C32 C33 C34 C35 -1(12) . 2_656
C33 C33 C34 C35 179(11) 2_656 2_656
C39 C33 C34 C35 179(11) . 2_656
C33 C34 C35 C35 1(20) 2_656 2_656
C33 C34 C35 C35 -179(8) . 2_656
C33 C34 C35 C36 -179(7) 2_656 .
C33 C34 C35 C36 0(7) . .
C35 C34 C35 C36 180(15) 2_656 .
C35 C35 C36 C37 178(100) 2_656 .
C34 C35 C36 C37 0(6) . .
C35 C36 C37 C32 -1(4) . .
C33 C32 C37 C36 1(4) . .
C38 C32 C37 C36 -179(7) . .
C34 C33 C39 C33 0.000(12) . 2_656
C32 C33 C39 C33 -180(5) . 2_656
C27 C26 C27' C28' 176(17) . .
C25 C26 C27' C28' -14(5) . .
C26 C27' C28' C29' 7(6) . .
C26 C27' C28' C31' -172(3) . .
C27' C28' C29' C30' -2(4) . .
C31' C28' C29' C30' 177.7(19) . .
C28' C29' C30' C25 3(2) . .
C30 C25 C30' C29' 76(3) . .
C26 C25 C30' C29' -11.2(16) . .
S8 C25 C30' C29' -177.5(10) . .
