#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222893.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_7222893
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            'C69.5 H66 Cd N4 O11.5 S2'
_chemical_formula_weight         1317.78
_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                 106.780(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3363(8)
_cell_length_b                   13.4618(3)
_cell_length_c                   18.2577(6)
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      70.9570
_cell_measurement_theta_min      4.7220
_cell_volume                     6668.0(3)
_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      100.02(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11815
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.4020
_exptl_absorpt_correction_T_min  0.3649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0513
_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)+(0.0989P)²+14.1973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                5360
_reflns_number_total             5874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01912e2.cif
_cod_data_source_block           exp_1235
_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_original_formula_sum        'C69.50 H66 Cd N4 O11.50 S2'
_cod_database_code               7222893
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 1.2500 0.0000 0.01757(14) Uani 1 2 d S . .
N1 N 0.27523(10) 1.0874(2) -0.00998(14) 0.0225(6) Uani 1 1 d . . .
N2 N 0.66795(10) 0.2973(2) 0.47047(15) 0.0227(6) Uani 1 1 d . . .
O1 O 0.36040(9) 0.57441(17) 0.13067(12) 0.0292(5) Uani 1 1 d . . .
O2 O 0.42412(9) 0.5186(2) 0.27874(13) 0.0318(6) Uani 1 1 d . . .
O3 O 0.25679(9) 1.2215(2) 0.12657(14) 0.0301(5) Uani 1 1 d . . .
O4 O 0.29380(9) 1.32480(18) 0.23730(13) 0.0299(5) Uani 1 1 d . . .
O5 O 0.22347(10) 1.2174(2) 0.23417(15) 0.0350(6) Uani 1 1 d . . .
O6 O 0.5000 0.0715(8) 0.2500 0.082(4) Uani 0.50 2 d SP A 2
H6 H 0.4732 0.0512 0.2524 0.122 Uiso 0.25 1 calc PR A 2
O7 O 0.5359(3) 0.7894(6) 0.3183(4) 0.071(2) Uani 0.50 1 d P B 2
H7 H 0.5159 0.7955 0.2760 0.085 Uiso 0.50 1 calc PR B 2
S1 S 0.26722(3) 1.23384(6) 0.20998(5) 0.0226(2) Uani 1 1 d . . .
C1 C 0.30231(15) 1.0421(3) 0.05352(19) 0.0355(8) Uani 1 1 d . . .
H1 H 0.3134 1.0795 0.0980 0.043 Uiso 1 1 calc R . .
C2 C 0.31468(15) 0.9432(3) 0.05649(19) 0.0353(9) Uani 1 1 d . . .
H2 H 0.3337 0.9155 0.1022 0.042 Uiso 1 1 calc R . .
C3 C 0.29895(11) 0.8843(2) -0.00839(17) 0.0216(6) Uani 1 1 d . . .
C4 C 0.27252(13) 0.9325(2) -0.07469(18) 0.0263(7) Uani 1 1 d . . .
H4 H 0.2621 0.8972 -0.1204 0.032 Uiso 1 1 calc R . .
C5 C 0.26162(12) 1.0318(2) -0.07347(18) 0.0254(7) Uani 1 1 d . . .
H5 H 0.2439 1.0619 -0.1190 0.031 Uiso 1 1 calc R . .
C6 C 0.30987(12) 0.7757(3) -0.00701(18) 0.0198(6) Uani 1 1 d . . .
C7 C 0.33172(13) 0.7277(3) 0.06237(19) 0.0232(7) Uani 1 1 d . . .
H7A H 0.3403 0.7642 0.1076 0.028 Uiso 1 1 calc R . .
C8 C 0.34062(11) 0.6271(2) 0.06451(17) 0.0222(6) Uani 1 1 d . . .
C9 C 0.32847(12) 0.5713(2) -0.00283(18) 0.0234(7) Uani 1 1 d . . .
H9 H 0.3352 0.5036 -0.0016 0.028 Uiso 1 1 calc R . .
C10 C 0.30628(12) 0.6183(3) -0.07137(17) 0.0262(7) Uani 1 1 d . . .
H10 H 0.2974 0.5815 -0.1164 0.031 Uiso 1 1 calc R . .
C11 C 0.29699(13) 0.7198(3) -0.07393(19) 0.0255(7) Uani 1 1 d . . .
H11 H 0.2821 0.7504 -0.1205 0.031 Uiso 1 1 calc R . .
C12 C 0.64390(13) 0.2950(3) 0.52403(19) 0.0294(7) Uani 1 1 d . . .
H12 H 0.6612 0.2773 0.5738 0.035 Uiso 1 1 calc R . .
C13 C 0.59426(13) 0.3180(3) 0.5079(2) 0.0342(8) Uani 1 1 d . . .
H13 H 0.5790 0.3159 0.5466 0.041 Uiso 1 1 calc R . .
C14 C 0.56721(12) 0.3443(3) 0.4337(2) 0.0314(8) Uani 1 1 d . . .
C15 C 0.59266(12) 0.3486(3) 0.3796(2) 0.0297(7) Uani 1 1 d . . .
H15 H 0.5764 0.3676 0.3297 0.036 Uiso 1 1 calc R . .
C16 C 0.64218(11) 0.3245(2) 0.39955(18) 0.0239(7) Uani 1 1 d . . .
H16 H 0.6584 0.3274 0.3620 0.029 Uiso 1 1 calc R . .
C17 C 0.51338(13) 0.3646(3) 0.4134(2) 0.0385(9) Uani 1 1 d . . .
C18 C 0.49222(13) 0.4329(3) 0.35616(19) 0.0317(8) Uani 1 1 d . . .
H18 H 0.5118 0.4671 0.3315 0.038 Uiso 1 1 calc R . .
C19 C 0.44149(13) 0.4498(3) 0.3360(2) 0.0335(8) Uani 1 1 d . . .
C20 C 0.41174(14) 0.3984(4) 0.3714(2) 0.0488(12) Uani 1 1 d . . .
H20 H 0.3779 0.4089 0.3570 0.059 Uiso 1 1 calc R . .
C21 C 0.43333(16) 0.3311(5) 0.4285(3) 0.0652(17) Uani 1 1 d . . .
H21 H 0.4138 0.2971 0.4532 0.078 Uiso 1 1 calc R . .
C22 C 0.48373(15) 0.3137(4) 0.4495(3) 0.0561(14) Uani 1 1 d . . .
H22 H 0.4977 0.2679 0.4878 0.067 Uiso 1 1 calc R . .
C23 C 0.36279(13) 0.6236(3) 0.20092(18) 0.0293(7) Uani 1 1 d . . .
H23A H 0.3318 0.6565 0.1974 0.035 Uiso 1 1 calc R . .
H23B H 0.3887 0.6732 0.2121 0.035 Uiso 1 1 calc R . .
C24 C 0.37327(13) 0.5465(3) 0.26280(19) 0.0311(8) Uani 1 1 d . . .
H24A H 0.3670 0.5733 0.3084 0.037 Uiso 1 1 calc R . .
H24B H 0.3522 0.4891 0.2461 0.037 Uiso 1 1 calc R . .
C25 C 0.30760(13) 1.1337(3) 0.24823(19) 0.0268(7) Uani 1 1 d . . .
C26 C 0.35707(16) 1.1500(3) 0.2810(3) 0.0548(12) Uani 1 1 d . . .
H26 H 0.3696 1.2143 0.2852 0.066 Uiso 1 1 calc R . .
C27 C 0.3883(2) 1.0702(4) 0.3078(4) 0.085(2) Uani 1 1 d . . .
H27 H 0.4217 1.0816 0.3305 0.102 Uiso 1 1 calc R . .
C28 C 0.3703(2) 0.9728(4) 0.3012(3) 0.0627(14) Uani 1 1 d . . .
C29 C 0.32080(18) 0.9586(3) 0.2694(2) 0.0429(10) Uani 1 1 d . . .
H29 H 0.3080 0.8946 0.2655 0.051 Uiso 1 1 calc R . .
C30 C 0.28951(15) 1.0375(3) 0.2431(2) 0.0339(8) Uani 1 1 d . . .
H30 H 0.2560 1.0260 0.2217 0.041 Uiso 1 1 calc R . .
C31 C 0.4045(3) 0.8865(5) 0.3304(5) 0.119(3) Uani 1 1 d . . .
H31A H 0.4277 0.8813 0.3013 0.178 Uiso 1 1 calc R . .
H31B H 0.3856 0.8263 0.3252 0.178 Uiso 1 1 calc R . .
H31C H 0.4218 0.8970 0.3834 0.178 Uiso 1 1 calc R . .
C32 C 0.5649(6) 1.0181(14) 0.4641(11) 0.099(5) Uani 0.50 1 d P C 1
H32 H 0.5695 1.0581 0.5071 0.119 Uiso 0.50 1 calc PR C 1
C33 C 0.5607(6) 1.0640(16) 0.3974(11) 0.115(6) Uani 0.50 1 d P C 1
H33 H 0.5622 1.1323 0.3908 0.139 Uiso 0.50 1 calc PR C 1
C34 C 0.5539(5) 0.9958(13) 0.3416(11) 0.101(5) Uani 0.50 1 d P C 1
H34 H 0.5507 1.0221 0.2933 0.121 Uiso 0.50 1 calc PR C 1
C35 C 0.5510(6) 0.8971(17) 0.3431(11) 0.115(6) Uani 0.50 1 d P C 1
H35 H 0.5461 0.8590 0.2991 0.139 Uiso 0.50 1 calc PR C 1
C36 C 0.5556(6) 0.8547(16) 0.4133(10) 0.108(5) Uani 0.50 1 d P C 1
H36 H 0.5537 0.7863 0.4192 0.129 Uiso 0.50 1 calc PR C 1
C37 C 0.5632(6) 0.9191(17) 0.4747(11) 0.113(5) Uani 0.50 1 d P C 1
H37 H 0.5672 0.8940 0.5236 0.135 Uiso 0.50 1 calc PR C 1
C38 C 0.5000 0.1780(14) 0.2500 0.108(8) Uani 0.50 2 d SP A 2
H38A H 0.4678 0.2017 0.2224 0.163 Uiso 0.25 1 calc PR A 2
H38B H 0.5238 0.2017 0.2259 0.163 Uiso 0.25 1 calc PR A 2
H38C H 0.5084 0.2017 0.3017 0.163 Uiso 0.25 1 calc PR A 2
C39 C 0.5247(4) 0.7043(12) 0.3543(6) 0.072(3) Uani 0.50 1 d P B 2
H39A H 0.5458 0.7013 0.4059 0.109 Uiso 0.50 1 calc PR B 2
H39B H 0.5296 0.6463 0.3269 0.109 Uiso 0.50 1 calc PR B 2
H39C H 0.4909 0.7073 0.3548 0.109 Uiso 0.50 1 calc PR B 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(14) . 7_575
O3 Cd1 N2 88.57(9) . 8_465
O3 Cd1 N2 91.43(9) 7_575 8_465
O3 Cd1 N2 91.43(9) . 2_665
O3 Cd1 N2 88.57(9) 7_575 2_665
N2 Cd1 N2 180.0 8_465 2_665
O3 Cd1 N1 89.04(9) . .
O3 Cd1 N1 90.96(9) 7_575 .
N2 Cd1 N1 91.93(9) 8_465 .
N2 Cd1 N1 88.07(9) 2_665 .
O3 Cd1 N1 90.96(9) . 7_575
O3 Cd1 N1 89.04(9) 7_575 7_575
N2 Cd1 N1 88.07(9) 8_465 7_575
N2 Cd1 N1 91.93(9) 2_665 7_575
N1 Cd1 N1 180.0 . 7_575
C1 N1 C5 116.4(3) . .
C1 N1 Cd1 118.3(2) . .
C5 N1 Cd1 125.1(2) . .
C16 N2 C12 117.4(3) . .
C16 N2 Cd1 122.0(2) . 2_645
C12 N2 Cd1 120.6(2) . 2_645
C8 O1 C23 116.9(3) . .
C19 O2 C24 116.6(3) . .
S1 O3 Cd1 162.66(18) . .
C38 O6 H6 109.5 . .
C39 O7 H7 109.5 . .
O5 S1 O4 115.48(16) . .
O5 S1 O3 111.32(16) . .
O4 S1 O3 112.35(15) . .
O5 S1 C25 105.96(16) . .
O4 S1 C25 107.11(16) . .
O3 S1 C25 103.59(16) . .
N1 C1 C2 123.5(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.3(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.9 . .
C4 C3 C2 115.9(3) . .
C4 C3 C6 122.0(3) . .
C2 C3 C6 122.1(3) . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
N1 C5 C4 123.2(3) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C11 C6 C7 118.8(3) . .
C11 C6 C3 121.0(3) . .
C7 C6 C3 120.2(3) . .
C8 C7 C6 120.7(3) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
O1 C8 C7 123.9(3) . .
O1 C8 C9 115.6(3) . .
C7 C8 C9 120.5(3) . .
C10 C9 C8 118.9(3) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.9(3) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 120.2(3) . .
C10 C11 H11 119.9 . .
C6 C11 H11 119.9 . .
N2 C12 C13 122.5(3) . .
N2 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 116.8(3) . .
C15 C14 C17 121.6(3) . .
C13 C14 C17 121.7(3) . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
N2 C16 C15 123.1(3) . .
N2 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C22 C17 C18 119.6(3) . .
C22 C17 C14 120.6(3) . .
C18 C17 C14 119.8(3) . .
C17 C18 C19 119.6(3) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
O2 C19 C20 123.9(3) . .
O2 C19 C18 115.2(3) . .
C20 C19 C18 120.9(3) . .
C21 C20 C19 118.8(4) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 121.0(4) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C17 120.0(4) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
O1 C23 C24 107.7(3) . .
O1 C23 H23A 110.2 . .
C24 C23 H23A 110.2 . .
O1 C23 H23B 110.2 . .
C24 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
O2 C24 C23 107.6(3) . .
O2 C24 H24A 110.2 . .
C23 C24 H24A 110.2 . .
O2 C24 H24B 110.2 . .
C23 C24 H24B 110.2 . .
H24A C24 H24B 108.5 . .
C26 C25 C30 119.3(4) . .
C26 C25 S1 120.7(3) . .
C30 C25 S1 119.9(3) . .
C25 C26 C27 119.7(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C28 121.1(5) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 118.1(4) . .
C29 C28 C31 121.2(5) . .
C27 C28 C31 120.7(6) . .
C28 C29 C30 121.3(4) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C29 C30 C25 120.5(4) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C37 126.0(19) . .
C33 C32 H32 117.0 . .
C37 C32 H32 117.0 . .
C32 C33 C34 109(2) . .
C32 C33 H33 125.4 . .
C34 C33 H33 125.4 . .
C35 C34 C33 131(2) . .
C35 C34 H34 114.3 . .
C33 C34 H34 114.3 . .
C34 C35 C36 116(2) . .
C34 C35 H35 121.8 . .
C36 C35 H35 121.8 . .
C35 C36 C37 116(2) . .
C35 C36 H36 121.8 . .
C37 C36 H36 121.8 . .
C32 C37 C36 120.4(19) . .
C32 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
O6 C38 H38A 109.5 . .
O6 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O6 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O7 C39 H39A 109.5 . .
O7 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O7 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 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 2.295(2) .
Cd1 O3 2.295(2) 7_575
Cd1 N2 2.319(3) 8_465
Cd1 N2 2.319(3) 2_665
Cd1 N1 2.326(3) .
Cd1 N1 2.326(3) 7_575
N1 C1 1.339(4) .
N1 C5 1.340(4) .
N2 C16 1.341(4) .
N2 C12 1.344(4) .
N2 Cd1 2.319(3) 2_645
O1 C8 1.373(4) .
O1 C23 1.428(4) .
O2 C19 1.376(4) .
O2 C24 1.435(4) .
O3 S1 1.475(3) .
O4 S1 1.449(3) .
O5 S1 1.448(3) .
O6 C38 1.43(2) .
O6 H6 0.8200 .
O7 C39 1.402(16) .
O7 H7 0.8200 .
S1 C25 1.775(4) .
C1 C2 1.374(5) .
C1 H1 0.9300 .
C2 C3 1.388(5) .
C2 H2 0.9300 .
C3 C4 1.387(4) .
C3 C6 1.493(5) .
C4 C5 1.374(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.391(5) .
C6 C7 1.397(5) .
C7 C8 1.377(5) .
C7 H7A 0.9300 .
C8 C9 1.396(4) .
C9 C10 1.381(4) .
C9 H9 0.9300 .
C10 C11 1.389(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 C14 1.396(5) .
C13 H13 0.9300 .
C14 C15 1.382(5) .
C14 C17 1.487(5) .
C15 C16 1.383(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.390(6) .
C17 C18 1.392(5) .
C18 C19 1.396(5) .
C18 H18 0.9300 .
C19 C20 1.386(5) .
C20 C21 1.383(6) .
C20 H20 0.9300 .
C21 C22 1.387(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.499(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.374(5) .
C25 C30 1.387(5) .
C26 C27 1.388(7) .
C26 H26 0.9300 .
C27 C28 1.400(8) .
C27 H27 0.9300 .
C28 C29 1.367(7) .
C28 C31 1.507(7) .
C29 C30 1.377(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.34(2) .
C32 C37 1.35(2) .
C32 H32 0.9300 .
C33 C34 1.34(2) .
C33 H33 0.9300 .
C34 C35 1.33(2) .
C34 H34 0.9300 .
C35 C36 1.37(2) .
C35 H35 0.9300 .
C36 C37 1.38(2) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
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
O3 Cd1 N1 C1 -24.6(3) .
O3 Cd1 N1 C1 155.4(3) 7_575
N2 Cd1 N1 C1 -113.1(3) 8_465
N2 Cd1 N1 C1 66.9(3) 2_665
N1 Cd1 N1 C1 95(36) 7_575
O3 Cd1 N1 C5 149.8(3) .
O3 Cd1 N1 C5 -30.2(3) 7_575
N2 Cd1 N1 C5 61.3(3) 8_465
N2 Cd1 N1 C5 -118.7(3) 2_665
N1 Cd1 N1 C5 -91(36) 7_575
O3 Cd1 O3 S1 75.6(9) 7_575
N2 Cd1 O3 S1 -128.0(6) 8_465
N2 Cd1 O3 S1 52.0(6) 2_665
N1 Cd1 O3 S1 140.1(6) .
N1 Cd1 O3 S1 -39.9(6) 7_575
Cd1 O3 S1 O5 124.0(6) .
Cd1 O3 S1 O4 -7.3(6) .
Cd1 O3 S1 C25 -122.5(6) .
C5 N1 C1 C2 -2.4(6) .
Cd1 N1 C1 C2 172.5(3) .
N1 C1 C2 C3 -0.1(7) .
C1 C2 C3 C4 2.5(6) .
C1 C2 C3 C6 -177.6(4) .
C2 C3 C4 C5 -2.4(5) .
C6 C3 C4 C5 177.7(3) .
C1 N1 C5 C4 2.6(5) .
Cd1 N1 C5 C4 -171.9(3) .
C3 C4 C5 N1 -0.2(5) .
C4 C3 C6 C11 4.9(5) .
C2 C3 C6 C11 -175.0(3) .
C4 C3 C6 C7 -172.8(3) .
C2 C3 C6 C7 7.3(5) .
C11 C6 C7 C8 0.4(5) .
C3 C6 C7 C8 178.1(3) .
C23 O1 C8 C7 12.4(5) .
C23 O1 C8 C9 -166.1(3) .
C6 C7 C8 O1 -177.7(3) .
C6 C7 C8 C9 0.8(5) .
O1 C8 C9 C10 177.0(3) .
C7 C8 C9 C10 -1.6(5) .
C8 C9 C10 C11 1.3(5) .
C9 C10 C11 C6 -0.2(5) .
C7 C6 C11 C10 -0.6(5) .
C3 C6 C11 C10 -178.3(3) .
C16 N2 C12 C13 1.0(5) .
Cd1 N2 C12 C13 -176.8(3) 2_645
N2 C12 C13 C14 0.3(6) .
C12 C13 C14 C15 -1.7(6) .
C12 C13 C14 C17 176.9(4) .
C13 C14 C15 C16 1.8(6) .
C17 C14 C15 C16 -176.8(4) .
C12 N2 C16 C15 -0.9(5) .
Cd1 N2 C16 C15 176.9(3) 2_645
C14 C15 C16 N2 -0.5(6) .
C15 C14 C17 C22 145.5(5) .
C13 C14 C17 C22 -33.0(7) .
C15 C14 C17 C18 -32.5(6) .
C13 C14 C17 C18 149.0(4) .
C22 C17 C18 C19 0.3(7) .
C14 C17 C18 C19 178.4(4) .
C24 O2 C19 C20 8.3(6) .
C24 O2 C19 C18 -172.8(3) .
C17 C18 C19 O2 -179.9(4) .
C17 C18 C19 C20 -1.0(6) .
O2 C19 C20 C21 -179.8(5) .
C18 C19 C20 C21 1.4(7) .
C19 C20 C21 C22 -1.1(9) .
C20 C21 C22 C17 0.4(10) .
C18 C17 C22 C21 -0.1(8) .
C14 C17 C22 C21 -178.1(5) .
C8 O1 C23 C24 166.1(3) .
C19 O2 C24 C23 178.3(3) .
O1 C23 C24 O2 74.2(4) .
O5 S1 C25 C26 -137.3(4) .
O4 S1 C25 C26 -13.5(4) .
O3 S1 C25 C26 105.5(4) .
O5 S1 C25 C30 44.7(3) .
O4 S1 C25 C30 168.5(3) .
O3 S1 C25 C30 -72.6(3) .
C30 C25 C26 C27 0.6(7) .
S1 C25 C26 C27 -177.5(5) .
C25 C26 C27 C28 0.8(10) .
C26 C27 C28 C29 -1.7(10) .
C26 C27 C28 C31 180.0(7) .
C27 C28 C29 C30 1.3(8) .
C31 C28 C29 C30 179.6(6) .
C28 C29 C30 C25 0.1(6) .
C26 C25 C30 C29 -1.0(6) .
S1 C25 C30 C29 177.0(3) .
C37 C32 C33 C34 1(2) .
C32 C33 C34 C35 0(3) .
C33 C34 C35 C36 0(3) .
C34 C35 C36 C37 -1(2) .
C33 C32 C37 C36 -1(3) .
C35 C36 C37 C32 1(2) .
