#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222894.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_7222894
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            'C76 H70 Cd N4 O10 S2'
_chemical_formula_weight         1375.88
_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                 107.657(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.4411(8)
_cell_length_b                   13.5404(3)
_cell_length_c                   18.3193(5)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    107(10)
_cell_measurement_theta_max      71.0100
_cell_measurement_theta_min      3.4600
_cell_volume                     6722.5(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      107(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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11801
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_T_max  0.3198
_exptl_absorpt_correction_T_min  0.2997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0484
_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)+(0.0735P)²+24.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                5232
_reflns_number_total             5923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01912e2.cif
_cod_data_source_block           exp_1145
_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               7222894
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 0.02331(13) Uani 1 2 d S . .
N1 N 0.27583(11) 0.4116(2) 0.49103(16) 0.0284(6) Uani 1 1 d . . .
N2 N 0.66845(10) 1.1993(2) 0.97168(16) 0.0274(6) Uani 1 1 d . . .
O1 O 0.35766(10) 0.92408(18) 0.63117(14) 0.0361(6) Uani 1 1 d . . .
O2 O 0.42331(10) 0.9775(2) 0.78004(15) 0.0409(7) Uani 1 1 d . . .
O3 O 0.24038(11) 0.2250(2) 0.37289(15) 0.0383(6) Uani 1 1 d . . .
O4 O 0.27547(11) 0.2210(2) 0.26841(17) 0.0442(7) Uani 1 1 d . . .
O5 O 0.20345(10) 0.32304(19) 0.25971(14) 0.0365(6) Uani 1 1 d . . .
S1 S 0.23104(3) 0.23461(6) 0.28975(5) 0.0289(2) Uani 1 1 d . . .
C1 C 0.30349(18) 0.4567(3) 0.5548(2) 0.0491(11) Uani 1 1 d . . .
H1 H 0.3150 0.4194 0.5994 0.059 Uiso 1 1 calc R . .
C2 C 0.31578(18) 0.5555(3) 0.5577(2) 0.0478(11) Uani 1 1 d . . .
H2 H 0.3351 0.5830 0.6035 0.057 Uiso 1 1 calc R . .
C3 C 0.29956(12) 0.6139(3) 0.49277(18) 0.0264(7) Uani 1 1 d . . .
C4 C 0.27425(15) 0.5652(3) 0.4263(2) 0.0352(8) Uani 1 1 d . . .
H4 H 0.2644 0.5995 0.3802 0.042 Uiso 1 1 calc R . .
C5 C 0.26332(14) 0.4655(3) 0.4277(2) 0.0335(8) Uani 1 1 d . . .
H5 H 0.2463 0.4349 0.3818 0.040 Uiso 1 1 calc R . .
C6 C 0.31002(13) 0.7212(3) 0.49397(19) 0.0256(7) Uani 1 1 d . . .
C7 C 0.33037(13) 0.7698(3) 0.5637(2) 0.0278(7) Uani 1 1 d . . .
H7 H 0.3381 0.7343 0.6093 0.033 Uiso 1 1 calc R . .
C8 C 0.33908(13) 0.8707(3) 0.56538(19) 0.0283(7) Uani 1 1 d . . .
C9 C 0.32764(14) 0.9247(3) 0.4976(2) 0.0320(8) Uani 1 1 d . . .
H9 H 0.3341 0.9921 0.4986 0.038 Uiso 1 1 calc R . .
C10 C 0.30663(14) 0.8771(3) 0.4289(2) 0.0343(8) Uani 1 1 d . . .
H10 H 0.2980 0.9131 0.3836 0.041 Uiso 1 1 calc R . .
C11 C 0.29812(15) 0.7760(3) 0.4266(2) 0.0333(8) Uani 1 1 d . . .
H11 H 0.2844 0.7447 0.3798 0.040 Uiso 1 1 calc R . .
C12 C 0.64185(13) 1.1715(3) 0.9012(2) 0.0299(7) Uani 1 1 d . . .
H12 H 0.6570 1.1711 0.8627 0.036 Uiso 1 1 calc R . .
C13 C 0.59278(13) 1.1432(3) 0.8828(2) 0.0362(8) Uani 1 1 d . . .
H13 H 0.5758 1.1239 0.8331 0.043 Uiso 1 1 calc R . .
C14 C 0.56905(15) 1.1437(3) 0.9389(2) 0.0445(10) Uani 1 1 d . . .
C15 C 0.59738(15) 1.1703(3) 1.0127(2) 0.0447(10) Uani 1 1 d . . .
H15 H 0.5835 1.1695 1.0526 0.054 Uiso 1 1 calc R . .
C16 C 0.64608(14) 1.1977(3) 1.0264(2) 0.0363(8) Uani 1 1 d . . .
H16 H 0.6642 1.2159 1.0759 0.044 Uiso 1 1 calc R . .
C17 C 0.51540(17) 1.1196(4) 0.9205(3) 0.0571(13) Uani 1 1 d . . .
C18 C 0.49277(15) 1.0576(3) 0.8600(2) 0.0423(10) Uani 1 1 d . . .
H18 H 0.5113 1.0281 0.8319 0.051 Uiso 1 1 calc R . .
C19 C 0.44234(16) 1.0393(4) 0.8410(2) 0.0486(11) Uani 1 1 d . . .
C20 C 0.41454(18) 1.0826(5) 0.8825(3) 0.0752(19) Uani 1 1 d . . .
H20 H 0.3808 1.0703 0.8697 0.090 Uiso 1 1 calc R . .
C21 C 0.4371(2) 1.1444(6) 0.9432(4) 0.093(2) Uani 1 1 d . . .
H21 H 0.4184 1.1745 0.9707 0.111 Uiso 1 1 calc R . .
C22 C 0.48737(19) 1.1616(5) 0.9631(3) 0.082(2) Uani 1 1 d . . .
H22 H 0.5025 1.2014 1.0050 0.098 Uiso 1 1 calc R . .
C23 C 0.37232(14) 0.9503(3) 0.7637(2) 0.0391(9) Uani 1 1 d . . .
H23A H 0.3514 1.0078 0.7477 0.047 Uiso 1 1 calc R . .
H23B H 0.3665 0.9231 0.8092 0.047 Uiso 1 1 calc R . .
C24 C 0.36076(15) 0.8750(3) 0.7012(2) 0.0384(9) Uani 1 1 d . . .
H24A H 0.3865 0.8252 0.7119 0.046 Uiso 1 1 calc R . .
H24B H 0.3297 0.8428 0.6977 0.046 Uiso 1 1 calc R . .
C25 C 0.19296(15) 0.1319(3) 0.2516(2) 0.0365(8) Uani 1 1 d . . .
C26 C 0.21348(19) 0.0386(3) 0.2594(3) 0.0475(10) Uani 1 1 d . . .
H26 H 0.2473 0.0312 0.2822 0.057 Uiso 1 1 calc R . .
C27 C 0.1848(2) -0.0431(3) 0.2342(3) 0.0616(14) Uani 1 1 d . . .
H27 H 0.1991 -0.1054 0.2404 0.074 Uiso 1 1 calc R . .
C28 C 0.1359(3) -0.0336(5) 0.2004(4) 0.087(2) Uani 1 1 d . . .
C29 C 0.1150(2) 0.0597(5) 0.1905(5) 0.105(3) Uani 1 1 d . . .
H29 H 0.0814 0.0666 0.1660 0.126 Uiso 1 1 calc R . .
C30 C 0.14358(19) 0.1431(4) 0.2165(4) 0.0719(16) Uani 1 1 d . . .
H30 H 0.1293 0.2055 0.2101 0.086 Uiso 1 1 calc R . .
C31 C 0.1038(4) -0.1256(6) 0.1712(6) 0.149(4) Uani 1 1 d . . .
H31A H 0.1245 -0.1804 0.1683 0.223 Uiso 1 1 calc R . .
H31B H 0.0814 -0.1124 0.1212 0.223 Uiso 1 1 calc R . .
H31C H 0.0853 -0.1412 0.2057 0.223 Uiso 1 1 calc R . .
C32 C 0.4714(16) 0.605(3) 0.673(3) 0.130(7) Uani 0.351(6) 1 d P . 1
C33 C 0.5000 0.6012(17) 0.7500 0.130(5) Uani 0.701(12) 2 d SP . 1
H33 H 0.5092 0.5391 0.7755 0.156 Uiso 0.351(6) 1 d PR . 1
C34 C 0.5152(10) 0.690(2) 0.7886(19) 0.123(6) Uani 0.351(6) 1 d P . 1
H34 H 0.5361 0.6907 0.8408 0.148 Uiso 0.351(6) 1 d PR . 1
C35 C 0.5000 0.7768(18) 0.7500 0.130(5) Uani 0.701(12) 2 d SP . 1
H35 H 0.5078 0.8381 0.7773 0.156 Uiso 0.351(6) 1 d PR . 1
C36 C 0.4737(12) 0.779(3) 0.673(2) 0.131(6) Uani 0.351(6) 1 d P . 1
H36 H 0.4661 0.8407 0.6462 0.157 Uiso 0.351(6) 1 d PR . 1
C37 C 0.4581(15) 0.693(3) 0.634(3) 0.129(7) Uani 0.351(6) 1 d P . 1
H37 H 0.4381 0.6929 0.5811 0.155 Uiso 0.351(6) 1 d PR . 1
C38 C 0.4528(7) 0.5143(15) 0.6272(11) 0.132(7) Uani 0.351(6) 1 d P . 1
H38A H 0.4336 0.5328 0.5763 0.199 Uiso 0.351(6) 1 calc PR . 1
H38B H 0.4326 0.4773 0.6509 0.199 Uiso 0.351(6) 1 calc PR . 1
H38C H 0.4803 0.4745 0.6249 0.199 Uiso 0.351(6) 1 calc PR . 1
C39 C 0.4726(7) 0.3436(15) 0.6672(11) 0.130(7) Uani 0.328(5) 1 d PR . 2
C40 C 0.4292(7) 0.3942(15) 0.6317(11) 0.130(5) Uani 0.328(5) 1 d PR . 2
H40 H 0.4048 0.3994 0.6557 0.156 Uiso 0.328(5) 1 calc PR . 2
C41 C 0.4221(13) 0.437(2) 0.5601(19) 0.123(6) Uani 0.328(5) 1 d P . 2
H41 H 0.3930 0.4708 0.5364 0.148 Uiso 0.328(5) 1 calc PR . 2
C42 C 0.4585(12) 0.429(3) 0.524(2) 0.130(5) Uani 0.328(5) 1 d P . 2
H42 H 0.4538 0.4577 0.4763 0.156 Uiso 0.328(5) 1 calc PR . 2
C43 C 0.5020(11) 0.379(2) 0.5596(19) 0.131(6) Uani 0.328(5) 1 d P . 2
H43 H 0.5263 0.3733 0.5356 0.157 Uiso 0.328(5) 1 calc PR . 2
C44 C 0.5090(11) 0.336(2) 0.6312(18) 0.129(7) Uani 0.328(5) 1 d P . 2
H44 H 0.5381 0.3019 0.6549 0.155 Uiso 0.328(5) 1 calc PR . 2
C45 C 0.4806(10) 0.299(2) 0.744(2) 0.132(7) Uani 0.328(5) 1 d P . 2
H45A H 0.4527 0.3117 0.7616 0.199 Uiso 0.328(5) 1 d PR . 2
H45B H 0.4849 0.2292 0.7401 0.199 Uiso 0.328(5) 1 d PR . 2
H45C H 0.5097 0.3270 0.7791 0.199 Uiso 0.328(5) 1 d PR . 2
C52 C 0.4648(19) 0.734(3) 0.647(3) 0.132(7) Uani 0.321(7) 1 d P A 3
H52A H 0.4551 0.7774 0.6036 0.199 Uiso 0.321(7) 1 calc PR A 3
H52B H 0.4987 0.7458 0.6753 0.199 Uiso 0.321(7) 1 calc PR A 3
H52C H 0.4445 0.7464 0.6796 0.199 Uiso 0.321(7) 1 calc PR A 3
C46 C 0.4586(14) 0.629(3) 0.620(2) 0.130(7) Uani 0.321(7) 1 d P A 3
C48 C 0.4403(12) 0.500(3) 0.5281(19) 0.123(6) Uani 0.321(7) 1 d P A 3
H48 H 0.4297 0.4796 0.4771 0.148 Uiso 0.321(7) 1 calc PR A 3
C47 C 0.4435(11) 0.599(3) 0.5445(19) 0.130(5) Uani 0.321(7) 1 d P A 3
H47 H 0.4358 0.6450 0.5052 0.156 Uiso 0.321(7) 1 calc PR A 3
C49 C 0.4520(13) 0.429(3) 0.585(2) 0.130(5) Uani 0.321(7) 1 d P A 3
H49 H 0.4500 0.3620 0.5718 0.156 Uiso 0.321(7) 1 calc PR A 3
C50 C 0.4670(12) 0.457(3) 0.661(2) 0.131(6) Uani 0.321(7) 1 d P A 3
H50 H 0.4752 0.4102 0.7000 0.157 Uiso 0.321(7) 1 calc PR A 3
C51 C 0.4697(16) 0.557(3) 0.679(3) 0.129(7) Uani 0.321(7) 1 d P A 3
H51 H 0.4790 0.5774 0.7297 0.155 Uiso 0.321(7) 1 calc PR A 3
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 180.0 . 7_556
O3 Cd1 N2 90.77(10) . 8_465
O3 Cd1 N2 89.23(10) 7_556 8_465
O3 Cd1 N2 89.23(10) . 2_646
O3 Cd1 N2 90.77(10) 7_556 2_646
N2 Cd1 N2 180.00(15) 8_465 2_646
O3 Cd1 N1 90.58(10) . .
O3 Cd1 N1 89.42(10) 7_556 .
N2 Cd1 N1 91.22(10) 8_465 .
N2 Cd1 N1 88.78(10) 2_646 .
O3 Cd1 N1 89.42(10) . 7_556
O3 Cd1 N1 90.58(10) 7_556 7_556
N2 Cd1 N1 88.78(10) 8_465 7_556
N2 Cd1 N1 91.22(10) 2_646 7_556
N1 Cd1 N1 180.0 . 7_556
C5 N1 C1 116.3(3) . .
C5 N1 Cd1 124.9(2) . .
C1 N1 Cd1 118.7(2) . .
C12 N2 C16 117.4(3) . .
C12 N2 Cd1 122.2(2) . 2_666
C16 N2 Cd1 120.4(2) . 2_666
C8 O1 C24 116.7(3) . .
C19 O2 C23 116.8(3) . .
S1 O3 Cd1 166.00(18) . .
O4 S1 O5 114.90(18) . .
O4 S1 O3 111.80(18) . .
O5 S1 O3 111.98(16) . .
O4 S1 C25 105.88(18) . .
O5 S1 C25 107.67(18) . .
O3 S1 C25 103.68(18) . .
N1 C1 C2 123.3(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.4(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 115.7(3) . .
C4 C3 C6 122.0(3) . .
C2 C3 C6 122.3(3) . .
C3 C4 C5 120.6(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 123.4(3) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 C6 C7 118.8(3) . .
C11 C6 C3 121.0(3) . .
C7 C6 C3 120.1(3) . .
C8 C7 C6 120.4(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O1 C8 C7 124.0(3) . .
O1 C8 C9 115.6(3) . .
C7 C8 C9 120.4(3) . .
C10 C9 C8 119.2(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 120.8(3) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 120.3(3) . .
C10 C11 H11 119.8 . .
C6 C11 H11 119.8 . .
N2 C12 C13 123.0(3) . .
N2 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C12 C13 C14 119.8(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 116.8(4) . .
C13 C14 C17 121.6(4) . .
C15 C14 C17 121.6(4) . .
C16 C15 C14 119.8(4) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
N2 C16 C15 123.1(3) . .
N2 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C18 C17 C22 119.3(4) . .
C18 C17 C14 120.5(4) . .
C22 C17 C14 120.1(4) . .
C17 C18 C19 120.1(4) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
O2 C19 C20 123.9(4) . .
O2 C19 C18 115.8(4) . .
C20 C19 C18 120.4(4) . .
C19 C20 C21 119.7(4) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 120.3(4) . .
C21 C22 H22 119.9 . .
C17 C22 H22 119.9 . .
O2 C23 C24 107.9(3) . .
O2 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O2 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
O1 C24 C23 108.2(3) . .
O1 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
O1 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C30 C25 C26 119.5(4) . .
C30 C25 S1 121.2(3) . .
C26 C25 S1 119.2(3) . .
C27 C26 C25 120.9(5) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.4(5) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 119.4(5) . .
C27 C28 C31 120.3(7) . .
C29 C28 C31 120.3(7) . .
C28 C29 C30 120.9(6) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C25 C30 C29 118.9(5) . .
C25 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
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 . .
C34 C32 C37 62(3) 2_656 .
C34 C32 C33 61(3) 2_656 .
C37 C32 C33 123(4) . .
C34 C32 C38 176(4) 2_656 .
C37 C32 C38 115(4) . .
C33 C32 C38 122(3) . .
C32 C33 C32 176(4) 2_656 .
C32 C33 C34 57(2) 2_656 .
C32 C33 C34 118(3) . .
C32 C33 C34 118(3) 2_656 2_656
C32 C33 C34 57.4(19) . 2_656
C34 C33 C34 61(3) . 2_656
C32 C33 H33 63.5 2_656 .
C32 C33 H33 121.0 . .
C34 C33 H33 120.8 . .
C34 C33 H33 177.9 2_656 .
C32 C34 C35 178(3) 2_656 .
C32 C34 C36 120(3) 2_656 2_656
C35 C34 C36 61(2) . 2_656
C32 C34 C37 60(3) 2_656 2_656
C35 C34 C37 120(3) . 2_656
C36 C34 C37 59(3) 2_656 2_656
C32 C34 C33 61(2) 2_656 .
C35 C34 C33 118(3) . .
C36 C34 C33 175(3) 2_656 .
C37 C34 C33 122(3) 2_656 .
C32 C34 C34 121(2) 2_656 2_656
C35 C34 C34 58.9(15) . 2_656
C36 C34 C34 119(2) 2_656 2_656
C37 C34 C34 176(4) 2_656 2_656
C33 C34 C34 59.6(14) . 2_656
C32 C34 H34 59.6 2_656 .
C35 C34 H34 120.8 . .
C36 C34 H34 60.4 2_656 .
C37 C34 H34 5.0 2_656 .
C33 C34 H34 120.8 . .
C34 C34 H34 179.2 2_656 .
C34 C35 C34 62(3) . 2_656
C34 C35 C36 122(3) . .
C34 C35 C36 60.1(19) 2_656 .
C34 C35 C36 60.1(19) . 2_656
C34 C35 C36 122(3) 2_656 2_656
C36 C35 C36 178(4) . 2_656
C34 C35 H35 118.9 . .
C34 C35 H35 175.1 2_656 .
C36 C35 H35 119.0 . .
C36 C35 H35 58.9 2_656 .
C37 C36 C34 61(3) . 2_656
C37 C36 C35 120(4) . .
C34 C36 C35 59(2) 2_656 .
C37 C36 H36 119.7 . .
C34 C36 H36 179.3 2_656 .
C35 C36 H36 120.0 . .
C36 C37 C32 118(4) . .
C36 C37 C34 60(3) . 2_656
C32 C37 C34 58(3) . 2_656
C36 C37 H37 121.3 . .
C32 C37 H37 121.0 . .
C34 C37 H37 176.7 2_656 .
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 . .
C40 C39 C44 120.0(16) . .
C40 C39 C45 120.2(14) . .
C44 C39 C45 120(2) . .
C40 C39 C45 150.0(13) . 2_656
C44 C39 C45 87.4(19) . 2_656
C45 C39 C45 34(2) . 2_656
C39 C40 C41 120.0(17) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 120(3) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 120(4) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120(4) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120(3) . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
C45 C45 C39 93(4) 2_656 .
C45 C45 C39 52(3) 2_656 2_656
C39 C45 C39 124(2) . 2_656
C45 C45 H45A 147.5 2_656 .
C39 C45 H45A 110.2 . .
C39 C45 H45A 95.2 2_656 .
C45 C45 H45B 82.5 2_656 .
C39 C45 H45B 108.7 . .
C39 C45 H45B 107.9 2_656 .
H45A C45 H45B 109.5 . .
C45 C45 H45C 39.1 2_656 .
C39 C45 H45C 109.5 . .
C39 C45 H45C 16.8 2_656 .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C46 C52 H36 161.2 . .
C46 C52 H37 48.0 . .
H36 C52 H37 114.5 . .
C46 C52 H52A 109.5 . .
H36 C52 H52A 51.8 . .
H37 C52 H52A 64.1 . .
C46 C52 H52B 109.5 . .
H36 C52 H52B 79.3 . .
H37 C52 H52B 139.2 . .
H52A C52 H52B 109.5 . .
C46 C52 H52C 109.5 . .
H36 C52 H52C 81.8 . .
H37 C52 H52C 110.4 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C47 C46 C51 119(4) . .
C47 C46 C52 125(4) . .
C51 C46 C52 115(4) . .
C47 C46 H37 69.8 . .
C51 C46 H37 159.9 . .
C52 C46 H37 58.8 . .
C47 C48 C49 122(4) . .
C47 C48 H48 118.9 . .
C49 C48 H48 118.9 . .
C48 C47 C46 119(3) . .
C48 C47 H37 159.8 . .
C46 C47 H37 48.0 . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
H37 C47 H47 74.6 . .
C48 C49 C50 120(4) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C51 C50 C49 119(4) . .
C51 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C50 C51 C46 121(4) . .
C50 C51 H51 119.6 . .
C46 C51 H51 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.286(3) .
Cd1 O3 2.286(3) 7_556
Cd1 N2 2.322(3) 8_465
Cd1 N2 2.322(3) 2_646
Cd1 N1 2.330(3) .
Cd1 N1 2.330(3) 7_556
N1 C5 1.325(4) .
N1 C1 1.341(5) .
N2 C12 1.337(4) .
N2 C16 1.340(5) .
N2 Cd1 2.322(3) 2_666
O1 C8 1.367(4) .
O1 C24 1.424(4) .
O2 C19 1.369(5) .
O2 C23 1.437(4) .
O3 S1 1.470(3) .
O4 S1 1.443(3) .
O5 S1 1.446(3) .
S1 C25 1.771(4) .
C1 C2 1.380(6) .
C1 H1 0.9300 .
C2 C3 1.387(5) .
C2 H2 0.9300 .
C3 C4 1.380(5) .
C3 C6 1.482(5) .
C4 C5 1.387(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.390(5) .
C6 C7 1.397(5) .
C7 C8 1.387(5) .
C7 H7 0.9300 .
C8 C9 1.393(5) .
C9 C10 1.377(5) .
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 1.390(6) .
C13 H13 0.9300 .
C14 C15 1.395(6) .
C14 C17 1.496(6) .
C15 C16 1.382(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.385(6) .
C17 C22 1.395(7) .
C18 C19 1.392(6) .
C18 H18 0.9300 .
C19 C20 1.382(6) .
C20 C21 1.384(7) .
C20 H20 0.9300 .
C21 C22 1.384(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.493(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.364(6) .
C25 C26 1.380(6) .
C26 C27 1.370(7) .
C26 H26 0.9300 .
C27 C28 1.344(9) .
C27 H27 0.9300 .
C28 C29 1.386(10) .
C28 C31 1.542(8) .
C29 C30 1.388(8) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C34 1.34(5) 2_656
C32 C37 1.38(5) .
C32 C33 1.40(5) .
C32 C38 1.50(5) .
C33 C32 1.40(5) 2_656
C33 C34 1.40(3) .
C33 C34 1.40(3) 2_656
C33 H33 0.9600 .
C34 C32 1.34(5) 2_656
C34 C35 1.37(3) .
C34 C36 1.38(5) 2_656
C34 C37 1.39(5) 2_656
C34 C34 1.42(6) 2_656
C34 H34 0.9600 .
C35 C34 1.37(3) 2_656
C35 C36 1.39(4) .
C35 C36 1.39(4) 2_656
C35 H35 0.9600 .
C36 C37 1.37(5) .
C36 C34 1.38(5) 2_656
C36 H36 0.9600 .
C37 C34 1.39(5) 2_656
C37 H37 0.9601 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.3900 .
C39 C44 1.39(4) .
C39 C45 1.48(4) .
C39 C45 1.86(3) 2_656
C40 C41 1.39(4) .
C40 H40 0.9300 .
C41 C42 1.39(5) .
C41 H41 0.9300 .
C42 C43 1.39(4) .
C42 H42 0.9300 .
C43 C44 1.39(4) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C45 1.06(5) 2_656
C45 C39 1.86(3) 2_656
C45 H45A 0.9600 .
C45 H45B 0.9601 .
C45 H45C 0.9600 .
C52 C46 1.50(5) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C46 C47 1.39(5) .
C46 C51 1.40(5) .
C46 H37 1.1641 .
C48 C47 1.37(4) .
C48 C49 1.38(5) .
C48 H48 0.9300 .
C47 H47 0.9300 .
C49 C50 1.39(5) .
C49 H49 0.9300 .
C50 C51 1.39(5) .
C50 H50 0.9300 .
C51 H51 0.9300 .
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 26.5(3) . .
O3 Cd1 N1 C5 -153.5(3) 7_556 .
N2 Cd1 N1 C5 -64.3(3) 8_465 .
N2 Cd1 N1 C5 115.7(3) 2_646 .
N1 Cd1 N1 C5 -129(100) 7_556 .
O3 Cd1 N1 C1 -157.0(3) . .
O3 Cd1 N1 C1 23.0(3) 7_556 .
N2 Cd1 N1 C1 112.2(3) 8_465 .
N2 Cd1 N1 C1 -67.8(3) 2_646 .
N1 Cd1 N1 C1 47(100) 7_556 .
O3 Cd1 O3 S1 122(100) 7_556 .
N2 Cd1 O3 S1 58.9(8) 8_465 .
N2 Cd1 O3 S1 -121.1(8) 2_646 .
N1 Cd1 O3 S1 -32.4(8) . .
N1 Cd1 O3 S1 147.6(8) 7_556 .
Cd1 O3 S1 O4 113.7(8) . .
Cd1 O3 S1 O5 -16.9(8) . .
Cd1 O3 S1 C25 -132.7(8) . .
C5 N1 C1 C2 4.8(7) . .
Cd1 N1 C1 C2 -172.0(4) . .
N1 C1 C2 C3 -0.1(8) . .
C1 C2 C3 C4 -4.5(6) . .
C1 C2 C3 C6 177.3(4) . .
C2 C3 C4 C5 4.5(6) . .
C6 C3 C4 C5 -177.4(3) . .
C1 N1 C5 C4 -4.9(6) . .
Cd1 N1 C5 C4 171.7(3) . .
C3 C4 C5 N1 0.3(6) . .
C4 C3 C6 C11 -5.2(5) . .
C2 C3 C6 C11 172.8(4) . .
C4 C3 C6 C7 172.2(3) . .
C2 C3 C6 C7 -9.7(5) . .
C11 C6 C7 C8 -0.8(5) . .
C3 C6 C7 C8 -178.3(3) . .
C24 O1 C8 C7 -10.0(5) . .
C24 O1 C8 C9 168.3(3) . .
C6 C7 C8 O1 178.2(3) . .
C6 C7 C8 C9 0.0(6) . .
O1 C8 C9 C10 -177.0(3) . .
C7 C8 C9 C10 1.3(6) . .
C8 C9 C10 C11 -1.9(6) . .
C9 C10 C11 C6 1.0(6) . .
C7 C6 C11 C10 0.3(6) . .
C3 C6 C11 C10 177.8(3) . .
C16 N2 C12 C13 1.0(5) . .
Cd1 N2 C12 C13 -178.4(3) 2_666 .
N2 C12 C13 C14 0.5(6) . .
C12 C13 C14 C15 -2.1(7) . .
C12 C13 C14 C17 176.3(4) . .
C13 C14 C15 C16 2.3(7) . .
C17 C14 C15 C16 -176.2(5) . .
C12 N2 C16 C15 -0.9(6) . .
Cd1 N2 C16 C15 178.6(3) 2_666 .
C14 C15 C16 N2 -0.8(7) . .
C13 C14 C17 C18 27.8(8) . .
C15 C14 C17 C18 -153.8(5) . .
C13 C14 C17 C22 -150.4(6) . .
C15 C14 C17 C22 28.0(9) . .
C22 C17 C18 C19 1.3(9) . .
C14 C17 C18 C19 -176.9(5) . .
C23 O2 C19 C20 -5.8(7) . .
C23 O2 C19 C18 174.5(4) . .
C17 C18 C19 O2 179.6(5) . .
C17 C18 C19 C20 -0.1(8) . .
O2 C19 C20 C21 -179.8(6) . .
C18 C19 C20 C21 -0.1(10) . .
C19 C20 C21 C22 -1.0(12) . .
C20 C21 C22 C17 2.2(13) . .
C18 C17 C22 C21 -2.4(11) . .
C14 C17 C22 C21 175.9(7) . .
C19 O2 C23 C24 -174.0(4) . .
C8 O1 C24 C23 -169.1(3) . .
O2 C23 C24 O1 -74.2(4) . .
O4 S1 C25 C30 -137.4(4) . .
O5 S1 C25 C30 -14.0(5) . .
O3 S1 C25 C30 104.8(4) . .
O4 S1 C25 C26 44.5(4) . .
O5 S1 C25 C26 167.8(3) . .
O3 S1 C25 C26 -73.4(4) . .
C30 C25 C26 C27 -1.6(7) . .
S1 C25 C26 C27 176.6(3) . .
C25 C26 C27 C28 0.6(8) . .
C26 C27 C28 C29 0.9(10) . .
C26 C27 C28 C31 179.3(7) . .
C27 C28 C29 C30 -1.6(13) . .
C31 C28 C29 C30 -179.9(8) . .
C26 C25 C30 C29 0.9(9) . .
S1 C25 C30 C29 -177.2(6) . .
C28 C29 C30 C25 0.7(12) . .
C34 C32 C33 C32 -1.0(19) 2_656 2_656
C37 C32 C33 C32 2(4) . 2_656
C38 C32 C33 C32 -178(4) . 2_656
C34 C32 C33 C34 -2(4) 2_656 .
C37 C32 C33 C34 1(5) . .
C38 C32 C33 C34 -179(3) . .
C37 C32 C33 C34 3(4) . 2_656
C38 C32 C33 C34 -177(5) . 2_656
C32 C33 C34 C32 179.91(19) . 2_656
C34 C33 C34 C32 178(4) 2_656 2_656
C32 C33 C34 C35 -178(4) 2_656 .
C32 C33 C34 C35 2(4) . .
C34 C33 C34 C35 0.000(10) 2_656 .
C32 C33 C34 C36 -101(41) 2_656 2_656
C32 C33 C34 C36 79(41) . 2_656
C34 C33 C34 C36 77(40) 2_656 2_656
C32 C33 C34 C37 -3(3) 2_656 2_656
C32 C33 C34 C37 177(3) . 2_656
C34 C33 C34 C37 175(5) 2_656 2_656
C32 C33 C34 C34 -178(4) 2_656 2_656
C32 C33 C34 C34 2(4) . 2_656
C32 C34 C35 C34 -79(100) 2_656 2_656
C36 C34 C35 C34 -175(3) 2_656 2_656
C37 C34 C35 C34 -175(5) 2_656 2_656
C33 C34 C35 C34 0.000(10) . 2_656
C32 C34 C35 C36 -84(100) 2_656 .
C36 C34 C35 C36 179.9(3) 2_656 .
C37 C34 C35 C36 179(3) 2_656 .
C33 C34 C35 C36 -5(3) . .
C34 C34 C35 C36 -5(3) 2_656 .
C32 C34 C35 C36 96(100) 2_656 2_656
C37 C34 C35 C36 -1(3) 2_656 2_656
C33 C34 C35 C36 175(3) . 2_656
C34 C34 C35 C36 175(3) 2_656 2_656
C34 C35 C36 C37 6(4) . .
C34 C35 C36 C37 1(3) 2_656 .
C36 C35 C36 C37 -177(3) 2_656 .
C34 C35 C36 C34 6(3) . 2_656
C36 C35 C36 C34 -177.3(16) 2_656 2_656
C34 C36 C37 C32 -3(4) 2_656 .
C35 C36 C37 C32 -3(5) . .
C35 C36 C37 C34 -1(3) . 2_656
C34 C32 C37 C36 3(4) 2_656 .
C33 C32 C37 C36 0(6) . .
C38 C32 C37 C36 180(3) . .
C33 C32 C37 C34 -3(4) . 2_656
C38 C32 C37 C34 177(4) . 2_656
C44 C39 C40 C41 0(2) . .
C45 C39 C40 C41 179(3) . .
C45 C39 C40 C41 153(3) 2_656 .
C39 C40 C41 C42 0(4) . .
C40 C41 C42 C43 0(5) . .
C41 C42 C43 C44 0(5) . .
C42 C43 C44 C39 0(5) . .
C40 C39 C44 C43 0(3) . .
C45 C39 C44 C43 -179(3) . .
C45 C39 C44 C43 -167(3) 2_656 .
C40 C39 C45 C45 -157.2(16) . 2_656
C44 C39 C45 C45 22(3) . 2_656
C40 C39 C45 C39 -111.8(18) . 2_656
C44 C39 C45 C39 67(4) . 2_656
C45 C39 C45 C39 45.4(18) 2_656 2_656
C49 C48 C47 C46 -1(6) . .
C51 C46 C47 C48 0(5) . .
C52 C46 C47 C48 179(4) . .
C47 C48 C49 C50 1(6) . .
C48 C49 C50 C51 0(6) . .
C49 C50 C51 C46 -1(6) . .
C47 C46 C51 C50 2(6) . .
C52 C46 C51 C50 -178(4) . .
