#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222896.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_7222896
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                 107.277(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.4302(6)
_cell_length_b                   13.5048(2)
_cell_length_c                   18.2481(4)
_cell_measurement_reflns_used    6545
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.5620
_cell_measurement_theta_min      5.1570
_cell_volume                     6690.1(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      100.01(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11775
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  0.3140
_exptl_absorpt_correction_T_min  0.2884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0520
_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)+(0.0927P)²+28.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                5341
_reflns_number_total             5905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01912e2.cif
_cod_data_source_block           exp_1233
_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               7222896
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 0.5000 0.02103(15) Uani 1 2 d S . .
N1 N 0.27551(12) 1.0878(2) 0.49063(17) 0.0263(7) Uani 1 1 d . . .
N2 N 0.66820(12) 0.2989(2) 0.97068(18) 0.0265(7) Uani 1 1 d . . .
O1 O 0.35883(11) 0.5754(2) 0.63214(15) 0.0348(7) Uani 1 1 d . . .
O2 O 0.42424(11) 0.5232(2) 0.78145(17) 0.0404(7) Uani 1 1 d . . .
O3 O 0.25844(12) 1.2237(2) 0.62693(17) 0.0380(7) Uani 1 1 d . . .
O4 O 0.29546(11) 1.3236(2) 0.73881(15) 0.0333(6) Uani 1 1 d . . .
O5 O 0.22440(12) 1.2202(3) 0.73320(19) 0.0409(7) Uani 1 1 d . . .
S1 S 0.26844(4) 1.23431(7) 0.71035(5) 0.0272(2) Uani 1 1 d . . .
C1 C 0.26210(16) 1.0325(3) 0.4273(2) 0.0316(9) Uani 1 1 d . . .
H1 H 0.2445 1.0627 0.3815 0.038 Uiso 1 1 calc R . .
C2 C 0.27283(16) 0.9337(3) 0.4257(2) 0.0321(9) Uani 1 1 d . . .
H2 H 0.2624 0.8990 0.3797 0.039 Uiso 1 1 calc R . .
C3 C 0.29932(14) 0.8849(3) 0.4929(2) 0.0254(8) Uani 1 1 d . . .
C4 C 0.31578(18) 0.9441(3) 0.5572(2) 0.0413(11) Uani 1 1 d . . .
H4 H 0.3355 0.9171 0.6029 0.050 Uiso 1 1 calc R . .
C5 C 0.30321(18) 1.0433(3) 0.5541(2) 0.0409(11) Uani 1 1 d . . .
H5 H 0.3146 1.0809 0.5985 0.049 Uiso 1 1 calc R . .
C6 C 0.31002(14) 0.7773(3) 0.4941(2) 0.0252(8) Uani 1 1 d . . .
C7 C 0.33078(15) 0.7287(3) 0.5638(2) 0.0273(8) Uani 1 1 d . . .
H7 H 0.3386 0.7645 0.6094 0.033 Uiso 1 1 calc R . .
C8 C 0.33985(14) 0.6281(3) 0.5658(2) 0.0271(8) Uani 1 1 d . . .
C9 C 0.32823(15) 0.5732(3) 0.4984(2) 0.0305(8) Uani 1 1 d . . .
H9 H 0.3346 0.5056 0.4997 0.037 Uiso 1 1 calc R . .
C10 C 0.30701(16) 0.6207(3) 0.4294(2) 0.0322(9) Uani 1 1 d . . .
H10 H 0.2987 0.5845 0.3840 0.039 Uiso 1 1 calc R . .
C11 C 0.29793(16) 0.7221(3) 0.4269(2) 0.0321(9) Uani 1 1 d . . .
H11 H 0.2837 0.7531 0.3800 0.038 Uiso 1 1 calc R . .
C12 C 0.64193(14) 0.3272(3) 0.9002(2) 0.0298(8) Uani 1 1 d . . .
H12 H 0.6575 0.3294 0.8620 0.036 Uiso 1 1 calc R . .
C13 C 0.59294(15) 0.3531(3) 0.8814(3) 0.0379(10) Uani 1 1 d . . .
H13 H 0.5762 0.3718 0.8313 0.045 Uiso 1 1 calc R . .
C14 C 0.56839(17) 0.3516(4) 0.9370(3) 0.0476(12) Uani 1 1 d . . .
C15 C 0.59664(17) 0.3248(4) 1.0112(3) 0.0476(12) Uani 1 1 d . . .
H15 H 0.5824 0.3245 1.0510 0.057 Uiso 1 1 calc R . .
C16 C 0.64531(16) 0.2989(3) 1.0255(2) 0.0364(10) Uani 1 1 d . . .
H16 H 0.6632 0.2806 1.0751 0.044 Uiso 1 1 calc R . .
C17 C 0.51560(19) 0.3753(5) 0.9188(3) 0.0616(17) Uani 1 1 d . . .
C18 C 0.49334(17) 0.4397(4) 0.8596(3) 0.0466(12) Uani 1 1 d . . .
H18 H 0.5121 0.4705 0.8322 0.056 Uiso 1 1 calc R . .
C19 C 0.44250(18) 0.4589(4) 0.8408(3) 0.0529(14) Uani 1 1 d . . .
C20 C 0.4138(2) 0.4111(6) 0.8802(4) 0.082(2) Uani 1 1 d . . .
H20 H 0.3804 0.4251 0.8688 0.098 Uiso 1 1 calc R . .
C21 C 0.4353(2) 0.3433(7) 0.9358(4) 0.091(3) Uani 1 1 d . . .
H21 H 0.4158 0.3078 0.9593 0.109 Uiso 1 1 calc R . .
C22 C 0.4860(2) 0.3265(6) 0.9577(4) 0.087(3) Uani 1 1 d . . .
H22 H 0.5003 0.2833 0.9978 0.105 Uiso 1 1 calc R . .
C23 C 0.36171(16) 0.6247(3) 0.7020(2) 0.0356(9) Uani 1 1 d . . .
H23A H 0.3306 0.6570 0.6984 0.043 Uiso 1 1 calc R . .
H23B H 0.3873 0.6748 0.7124 0.043 Uiso 1 1 calc R . .
C24 C 0.37317(16) 0.5503(4) 0.7652(2) 0.0388(10) Uani 1 1 d . . .
H24A H 0.3672 0.5782 0.8106 0.047 Uiso 1 1 calc R . .
H24B H 0.3524 0.4923 0.7497 0.047 Uiso 1 1 calc R . .
C25 C 0.30741(16) 1.1325(3) 0.7489(2) 0.0353(9) Uani 1 1 d . . .
C26 C 0.2877(2) 1.0378(3) 0.7418(3) 0.0465(11) Uani 1 1 d . . .
H26 H 0.2541 1.0290 0.7188 0.056 Uiso 1 1 calc R . .
C27 C 0.3169(3) 0.9574(4) 0.7680(3) 0.0600(15) Uani 1 1 d . . .
H27 H 0.3029 0.8945 0.7629 0.072 Uiso 1 1 calc R . .
C28 C 0.3648(3) 0.9677(5) 0.8006(5) 0.085(2) Uani 1 1 d . . .
C29 C 0.3852(3) 1.0633(6) 0.8083(6) 0.100(3) Uani 1 1 d . . .
H29 H 0.4188 1.0713 0.8315 0.120 Uiso 1 1 calc R . .
C30 C 0.3562(2) 1.1453(4) 0.7822(4) 0.0689(18) Uani 1 1 d . . .
H30 H 0.3701 1.2083 0.7875 0.083 Uiso 1 1 calc R . .
C31 C 0.3969(4) 0.8772(7) 0.8326(7) 0.135(4) Uani 1 1 d . . .
H31A H 0.3762 0.8222 0.8356 0.202 Uiso 1 1 calc R . .
H31B H 0.4183 0.8922 0.8829 0.202 Uiso 1 1 calc R . .
H31C H 0.4163 0.8607 0.7993 0.202 Uiso 1 1 calc R . .
C32 C 0.453(2) 0.952(5) 0.622(4) 0.108(15) Uani 0.25 1 d P A 1
C33 C 0.451(5) 0.850(13) 0.614(10) 0.10(3) Uani 0.25 1 d P A 1
H33 H 0.4350 0.8217 0.5671 0.123 Uiso 0.25 1 calc PR A 1
C34 C 0.475(3) 0.791(9) 0.676(5) 0.11(3) Uani 0.25 1 d P A 1
C35 C 0.5000 0.827(3) 0.7500 0.103(8) Uani 0.50 2 d SP . 1
H35 H 0.5151 0.7865 0.7939 0.123 Uiso 0.25 1 d PR . 1
C36 C 0.5000 0.929(4) 0.7500 0.116(12) Uani 0.50 2 d SP . 1
H36 H 0.5189 0.9595 0.7969 0.139 Uiso 0.25 1 d PR . 1
C37 C 0.477(5) 0.992(7) 0.692(10) 0.12(4) Uani 0.25 1 d P A 1
H37 H 0.4777 1.0600 0.7005 0.147 Uiso 0.25 1 calc PR A 1
C38 C 0.428(4) 1.020(13) 0.558(9) 0.12(3) Uani 0.25 1 d P A 1
H38A H 0.4338 1.0876 0.5754 0.179 Uiso 0.25 1 calc PR A 1
H38B H 0.3938 1.0069 0.5403 0.179 Uiso 0.25 1 calc PR A 1
H38C H 0.4424 1.0106 0.5164 0.179 Uiso 0.25 1 calc PR A 1
C39 C 0.4730(16) 0.682(4) 0.665(3) 0.117(13) Uani 0.25 1 d P A 1
H39A H 0.4548 0.6666 0.6133 0.175 Uiso 0.25 1 calc PR A 1
H39B H 0.4570 0.6522 0.6995 0.175 Uiso 0.25 1 calc PR A 1
H39C H 0.5059 0.6565 0.6764 0.175 Uiso 0.25 1 calc PR A 1
C32' C 0.480(4) 1.047(6) 0.683(7) 0.12(2) Uani 0.25 1 d P B 2
C33' C 0.481(7) 0.945(8) 0.693(13) 0.12(3) Uani 0.25 1 d P B 2
H33' H 0.4935 0.9185 0.7421 0.145 Uiso 0.25 1 calc PR B 2
C34' C 0.463(6) 0.881(14) 0.631(10) 0.12(4) Uani 0.25 1 d P B 2
C35' C 0.4433(16) 0.920(4) 0.558(3) 0.117(13) Uani 0.25 1 d P B 2
H35' H 0.4305 0.8783 0.5165 0.140 Uiso 0.25 1 calc PR B 2
C36' C 0.443(4) 1.022(14) 0.548(10) 0.13(3) Uani 0.25 1 d P B 2
H36' H 0.4321 1.0477 0.4983 0.152 Uiso 0.25 1 calc PR B 2
C37' C 0.4599(17) 1.084(4) 0.609(3) 0.127(15) Uani 0.25 1 d P B 2
H37' H 0.4576 1.1519 0.6020 0.152 Uiso 0.25 1 calc PR B 2
C38' C 0.5000 1.116(3) 0.7500 0.131(11) Uani 0.50 2 d SP . 2
H38D H 0.4962 1.1832 0.7330 0.196 Uiso 0.25 1 d PR . 2
H38E H 0.4826 1.1054 0.7871 0.196 Uiso 0.25 1 d PR . 2
H38F H 0.5343 1.1015 0.7729 0.196 Uiso 0.25 1 d PR . 2
C39' C 0.464(2) 0.772(7) 0.643(4) 0.088(18) Uani 0.25 1 d P B 2
H39D H 0.4497 0.7390 0.5949 0.131 Uiso 0.25 1 calc PR B 2
H39E H 0.4453 0.7549 0.6778 0.131 Uiso 0.25 1 calc PR B 2
H39F H 0.4974 0.7503 0.6647 0.131 Uiso 0.25 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 180.000(1) 7_576 .
O3 Cd1 N2 90.82(11) 7_576 8_465
O3 Cd1 N2 89.18(11) . 8_465
O3 Cd1 N2 89.18(11) 7_576 2_666
O3 Cd1 N2 90.82(11) . 2_666
N2 Cd1 N2 180.00(6) 8_465 2_666
O3 Cd1 N1 90.75(11) 7_576 .
O3 Cd1 N1 89.25(11) . .
N2 Cd1 N1 91.59(11) 8_465 .
N2 Cd1 N1 88.41(11) 2_666 .
O3 Cd1 N1 89.25(11) 7_576 7_576
O3 Cd1 N1 90.75(11) . 7_576
N2 Cd1 N1 88.41(11) 8_465 7_576
N2 Cd1 N1 91.59(11) 2_666 7_576
N1 Cd1 N1 180.000(1) . 7_576
C1 N1 C5 116.3(3) . .
C1 N1 Cd1 125.1(3) . .
C5 N1 Cd1 118.5(3) . .
C12 N2 C16 117.4(3) . .
C12 N2 Cd1 122.5(3) . 2_646
C16 N2 Cd1 120.0(3) . 2_646
C8 O1 C23 117.0(3) . .
C19 O2 C24 116.6(3) . .
S1 O3 Cd1 164.7(2) . .
O4 S1 O5 114.9(2) . .
O4 S1 O3 111.91(18) . .
O5 S1 O3 111.6(2) . .
O4 S1 C25 107.6(2) . .
O5 S1 C25 106.0(2) . .
O3 S1 C25 103.9(2) . .
N1 C1 C2 123.7(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.4(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 115.4(4) . .
C4 C3 C6 122.6(4) . .
C2 C3 C6 122.0(3) . .
C3 C4 C5 120.6(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 123.4(4) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 C6 C7 118.6(4) . .
C11 C6 C3 121.1(4) . .
C7 C6 C3 120.2(4) . .
C8 C7 C6 120.8(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O1 C8 C7 123.8(4) . .
O1 C8 C9 115.7(3) . .
C7 C8 C9 120.5(4) . .
C10 C9 C8 118.9(4) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.8(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C6 C11 C10 120.4(4) . .
C6 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
N2 C12 C13 123.2(4) . .
N2 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C14 120.2(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 116.2(4) . .
C13 C14 C17 122.0(4) . .
C15 C14 C17 121.9(4) . .
C16 C15 C14 120.3(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
N2 C16 C15 122.7(4) . .
N2 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C18 C17 C22 118.8(5) . .
C18 C17 C14 120.8(4) . .
C22 C17 C14 120.2(4) . .
C17 C18 C19 120.3(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
O2 C19 C20 124.1(4) . .
O2 C19 C18 115.5(4) . .
C20 C19 C18 120.3(4) . .
C21 C20 C19 119.4(5) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 121.2(6) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C17 119.9(5) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
O1 C23 C24 108.6(4) . .
O1 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O1 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.3 . .
O2 C24 C23 107.8(4) . .
O2 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
O2 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.5 . .
C30 C25 C26 119.5(5) . .
C30 C25 S1 121.1(4) . .
C26 C25 S1 119.4(4) . .
C27 C26 C25 121.0(5) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.8(6) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 118.7(6) . .
C27 C28 C31 120.3(7) . .
C29 C28 C31 120.9(8) . .
C30 C29 C28 121.2(7) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C25 C30 C29 118.8(6) . .
C25 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
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 . .
C37 C32 C33 118(10) . .
C37 C32 C38 119(10) . .
C33 C32 C38 123(10) . .
C32 C33 C34 120(10) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C33 C34 C35 125(10) . .
C33 C34 C39 118(8) . .
C35 C34 C39 117(9) . .
C36 C35 C34 110(5) . .
C36 C35 C34 110(6) . 2_656
C34 C35 C34 140(10) . 2_656
C36 C35 H35 124.8 . .
C34 C35 H35 125.2 . .
C34 C35 H35 14.7 2_656 .
C37 C36 C37 102(10) . 2_656
C37 C36 C35 129(6) . .
C37 C36 C35 129(6) 2_656 .
C37 C36 H36 115.4 . .
C37 C36 H36 13.2 2_656 .
C35 C36 H36 115.7 . .
C36 C37 C32 118(8) . .
C36 C37 H37 121.0 . .
C32 C37 H37 121.0 . .
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 . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37' C32' C33' 118(10) . .
C37' C32' C38' 121(6) . .
C33' C32' C38' 121(10) . .
C34' C33' C32' 121(10) . .
C34' C33' H33' 119.6 . .
C32' C33' H33' 119.6 . .
C35' C34' C33' 120(10) . .
C35' C34' C39' 120(10) . .
C33' C34' C39' 120(10) . .
C36' C35' C34' 119(10) . .
C36' C35' H35' 120.3 . .
C34' C35' H35' 120.3 . .
C37' C36' C35' 120(10) . .
C37' C36' H36' 119.8 . .
C35' C36' H36' 119.8 . .
C36' C37' C32' 121(10) . .
C36' C37' H37' 119.5 . .
C32' C37' H37' 119.5 . .
C32' C38' C32' 104(7) . 2_656
C32' C38' H38D 110.1 . .
C32' C38' H38D 145.9 2_656 .
C32' C38' H38E 109.5 . .
C32' C38' H38E 59.2 2_656 .
H38D C38' H38E 109.5 . .
C32' C38' H38F 108.8 . .
C32' C38' H38F 55.4 2_656 .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C34' C39' H39D 109.5 . .
C34' C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C34' C39' H39F 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 2.284(3) 7_576
Cd1 O3 2.284(3) .
Cd1 N2 2.322(3) 8_465
Cd1 N2 2.322(3) 2_666
Cd1 N1 2.329(3) .
Cd1 N1 2.329(3) 7_576
N1 C1 1.333(5) .
N1 C5 1.334(5) .
N2 C12 1.337(5) .
N2 C16 1.346(5) .
N2 Cd1 2.322(3) 2_646
O1 C8 1.369(5) .
O1 C23 1.420(5) .
O2 C19 1.365(5) .
O2 C24 1.440(5) .
O3 S1 1.470(3) .
O4 S1 1.442(3) .
O5 S1 1.445(3) .
S1 C25 1.774(4) .
C1 C2 1.371(6) .
C1 H1 0.9300 .
C2 C3 1.399(5) .
C2 H2 0.9300 .
C3 C4 1.381(6) .
C3 C6 1.482(5) .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.388(6) .
C6 C7 1.396(6) .
C7 C8 1.382(6) .
C7 H7 0.9300 .
C8 C9 1.389(5) .
C9 C10 1.382(6) .
C9 H9 0.9300 .
C10 C11 1.392(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.377(6) .
C12 H12 0.9300 .
C13 C14 1.393(6) .
C13 H13 0.9300 .
C14 C15 1.401(7) .
C14 C17 1.473(6) .
C15 C16 1.375(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.385(6) .
C17 C22 1.415(8) .
C18 C19 1.407(6) .
C18 H18 0.9300 .
C19 C20 1.395(8) .
C20 C21 1.368(8) .
C20 H20 0.9300 .
C21 C22 1.394(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.490(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.351(7) .
C25 C26 1.387(6) .
C26 C27 1.363(8) .
C26 H26 0.9300 .
C27 C28 1.324(10) .
C27 H27 0.9300 .
C28 C29 1.404(11) .
C28 C31 1.532(9) .
C29 C30 1.378(9) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C37 1.38(19) .
C32 C33 1.38(19) .
C32 C38 1.49(18) .
C33 C34 1.4(3) .
C33 H33 0.9300 .
C34 C35 1.41(7) .
C34 C39 1.49(13) .
C35 C36 1.37(5) .
C35 C34 1.41(7) 2_656
C35 H35 0.9600 .
C36 C37 1.36(15) .
C36 C37 1.36(15) 2_656
C36 H36 0.9600 .
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 .
C32' C37' 1.38(13) .
C32' C33' 1.39(14) .
C32' C38' 1.51(12) .
C33' C34' 1.4(2) .
C33' H33' 0.9300 .
C34' C35' 1.4(2) .
C34' C39' 1.5(2) .
C35' C36' 1.4(2) .
C35' H35' 0.9300 .
C36' C37' 1.37(19) .
C36' H36' 0.9300 .
C37' H37' 0.9300 .
C38' C32' 1.51(12) 2_656
C38' H38D 0.9599 .
C38' H38E 0.9601 .
C38' H38F 0.9599 .
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 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
_geom_torsion_site_symmetry_4
O3 Cd1 N1 C1 -28.9(3) 7_576 .
O3 Cd1 N1 C1 151.1(3) . .
N2 Cd1 N1 C1 62.0(3) 8_465 .
N2 Cd1 N1 C1 -118.0(3) 2_666 .
N1 Cd1 N1 C1 -107(2) 7_576 .
O3 Cd1 N1 C5 155.6(3) 7_576 .
O3 Cd1 N1 C5 -24.4(3) . .
N2 Cd1 N1 C5 -113.5(3) 8_465 .
N2 Cd1 N1 C5 66.5(3) 2_666 .
N1 Cd1 N1 C5 78(3) 7_576 .
O3 Cd1 O3 S1 72(19) 7_576 .
N2 Cd1 O3 S1 -125.2(8) 8_465 .
N2 Cd1 O3 S1 54.8(8) 2_666 .
N1 Cd1 O3 S1 143.1(8) . .
N1 Cd1 O3 S1 -36.9(8) 7_576 .
Cd1 O3 S1 O4 -11.4(9) . .
Cd1 O3 S1 O5 118.9(8) . .
Cd1 O3 S1 C25 -127.2(8) . .
C5 N1 C1 C2 3.8(6) . .
Cd1 N1 C1 C2 -171.8(3) . .
N1 C1 C2 C3 -0.1(7) . .
C1 C2 C3 C4 -4.0(6) . .
C1 C2 C3 C6 177.7(4) . .
C2 C3 C4 C5 4.3(7) . .
C6 C3 C4 C5 -177.3(4) . .
C1 N1 C5 C4 -3.4(7) . .
Cd1 N1 C5 C4 172.5(4) . .
C3 C4 C5 N1 -0.7(8) . .
C4 C3 C6 C11 -172.4(4) . .
C2 C3 C6 C11 5.8(6) . .
C4 C3 C6 C7 10.2(6) . .
C2 C3 C6 C7 -171.6(4) . .
C11 C6 C7 C8 1.0(6) . .
C3 C6 C7 C8 178.5(4) . .
C23 O1 C8 C7 10.3(6) . .
C23 O1 C8 C9 -167.6(4) . .
C6 C7 C8 O1 -178.1(4) . .
C6 C7 C8 C9 -0.3(6) . .
O1 C8 C9 C10 177.4(4) . .
C7 C8 C9 C10 -0.6(6) . .
C8 C9 C10 C11 0.8(6) . .
C7 C6 C11 C10 -0.8(6) . .
C3 C6 C11 C10 -178.2(4) . .
C9 C10 C11 C6 -0.1(7) . .
C16 N2 C12 C13 -1.8(6) . .
Cd1 N2 C12 C13 177.7(3) 2_646 .
N2 C12 C13 C14 0.5(7) . .
C12 C13 C14 C15 1.4(8) . .
C12 C13 C14 C17 -177.8(5) . .
C13 C14 C15 C16 -2.0(8) . .
C17 C14 C15 C16 177.1(6) . .
C12 N2 C16 C15 1.1(7) . .
Cd1 N2 C16 C15 -178.4(4) 2_646 .
C14 C15 C16 N2 0.8(8) . .
C13 C14 C17 C18 -29.0(10) . .
C15 C14 C17 C18 151.9(6) . .
C13 C14 C17 C22 146.0(7) . .
C15 C14 C17 C22 -33.1(10) . .
C22 C17 C18 C19 2.5(11) . .
C14 C17 C18 C19 177.6(6) . .
C24 O2 C19 C20 7.0(9) . .
C24 O2 C19 C18 -175.1(5) . .
C17 C18 C19 O2 -179.8(6) . .
C17 C18 C19 C20 -1.8(10) . .
O2 C19 C20 C21 176.0(7) . .
C18 C19 C20 C21 -1.9(12) . .
C19 C20 C21 C22 4.8(15) . .
C20 C21 C22 C17 -4.1(15) . .
C18 C17 C22 C21 0.4(13) . .
C14 C17 C22 C21 -174.7(8) . .
C8 O1 C23 C24 168.4(3) . .
C19 O2 C24 C23 176.8(4) . .
O1 C23 C24 O2 74.2(5) . .
O4 S1 C25 C30 -14.0(5) . .
O5 S1 C25 C30 -137.5(5) . .
O3 S1 C25 C30 104.8(5) . .
O4 S1 C25 C26 168.6(3) . .
O5 S1 C25 C26 45.2(4) . .
O3 S1 C25 C26 -72.6(4) . .
C30 C25 C26 C27 0.0(8) . .
S1 C25 C26 C27 177.4(4) . .
C25 C26 C27 C28 -0.3(9) . .
C26 C27 C28 C29 0.6(11) . .
C26 C27 C28 C31 177.7(7) . .
C27 C28 C29 C30 -0.5(14) . .
C31 C28 C29 C30 -177.6(9) . .
C26 C25 C30 C29 0.1(10) . .
S1 C25 C30 C29 -177.3(6) . .
C28 C29 C30 C25 0.2(13) . .
C37 C32 C33 C34 0(15) . .
C38 C32 C33 C34 180(8) . .
C32 C33 C34 C35 1(15) . .
C32 C33 C34 C39 -180(8) . .
C33 C34 C35 C36 -3(10) . .
C39 C34 C35 C36 178(5) . .
C33 C34 C35 C34 177(10) . 2_656
C39 C34 C35 C34 -2(5) . 2_656
C34 C35 C36 C37 5(9) . .
C34 C35 C36 C37 -175(9) 2_656 .
C34 C35 C36 C37 -175(9) . 2_656
C34 C35 C36 C37 5(9) 2_656 2_656
C37 C36 C37 C32 175(16) 2_656 .
C35 C36 C37 C32 -5(16) . .
C33 C32 C37 C36 2(15) . .
C38 C32 C37 C36 -178(8) . .
C37' C32' C33' C34' 1(22) . .
C38' C32' C33' C34' -179(10) . .
C32' C33' C34' C35' 0(23) . .
C32' C33' C34' C39' 180(13) . .
C33' C34' C35' C36' 1(18) . .
C39' C34' C35' C36' -179(9) . .
C34' C35' C36' C37' -3(13) . .
C35' C36' C37' C32' 4(11) . .
C33' C32' C37' C36' -3(15) . .
C38' C32' C37' C36' 177(7) . .
C37' C32' C38' C32' -177(10) . 2_656
C33' C32' C38' C32' 3(10) . 2_656
