#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340685.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_4340685
loop_
_publ_author_name
'Wang, Lei'
'Li, Yan-An'
'Yang, Fan'
'Liu, Qi-Kui'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
_publ_section_title
;
 Cd(II)-MOF: Adsorption, Separation, and Guest-Dependent Luminescence for
 Monohalobenzenes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9087
_journal_page_last               9094
_journal_paper_doi               10.1021/ic501100p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C70 H70 Cd N4 O12 S2'
_chemical_formula_weight         1335.82
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.675(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.5077(12)
_cell_length_b                   13.4136(4)
_cell_length_c                   18.1780(7)
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    105(7)
_cell_measurement_theta_max      28.9660
_cell_measurement_theta_min      3.4350
_cell_volume                     6658.8(5)
_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      105(7)
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18779
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.963
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0551
_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)+(0.0840P)²+47.4377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                4990
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501100p_si_001.cif
_cod_data_source_block           1
_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/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340685--4340689.cif.
;
_cod_original_cell_volume        6658.8(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340685
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 0.7500 0.7500 0.5000 0.01427(16) Uani 1 2 d S . .
N1 N 0.77376(13) 0.5850(2) 0.49157(19) 0.0184(7) Uani 1 1 d . . .
N2 N 0.66768(13) 0.7063(2) 0.4705(2) 0.0187(7) Uani 1 1 d . . .
O1 O 0.86119(12) 0.0701(2) 0.63238(16) 0.0255(7) Uani 1 1 d . . .
O2 O 0.92491(11) 0.0104(2) 0.77932(17) 0.0268(7) Uani 1 1 d . . .
O3 O 0.74425(12) 0.7748(2) 0.37219(17) 0.0251(7) Uani 1 1 d . . .
O4 O 0.77587(12) 0.7806(3) 0.26262(19) 0.0307(8) Uani 1 1 d . . .
O5 O 0.70633(11) 0.6736(2) 0.26113(17) 0.0249(7) Uani 1 1 d . . .
O6 O 0.4721(4) -0.0838(7) 0.5794(6) 0.104(3) Uani 0.660(7) 1 d P A 1
O6' O 0.5349(10) 0.2139(19) 0.3115(17) 0.104(9) Uani 0.340(7) 1 d P . 2
S1 S 0.73288(4) 0.76458(8) 0.28858(6) 0.0184(2) Uani 1 1 d . . .
C1 C 0.86412(17) 0.1188(3) 0.7039(2) 0.0254(10) Uani 1 1 d . . .
H1A H 0.8334 0.1518 0.7013 0.030 Uiso 1 1 calc R . .
H1B H 0.8899 0.1684 0.7151 0.030 Uiso 1 1 calc R . .
C2 C 0.87480(16) 0.0407(3) 0.7652(2) 0.0246(10) Uani 1 1 d . . .
H2A H 0.8695 0.0673 0.8118 0.029 Uiso 1 1 calc R . .
H2B H 0.8532 -0.0160 0.7487 0.029 Uiso 1 1 calc R . .
C3 C 0.7992(2) 0.5395(3) 0.5562(3) 0.0348(12) Uani 1 1 d . . .
H3 H 0.8089 0.5766 0.6012 0.042 Uiso 1 1 calc R . .
C4 C 0.8118(2) 0.4396(3) 0.5591(3) 0.0361(12) Uani 1 1 d . . .
H4 H 0.8297 0.4116 0.6055 0.043 Uiso 1 1 calc R . .
C5 C 0.79824(15) 0.3809(3) 0.4937(2) 0.0170(8) Uani 1 1 d . . .
C6 C 0.77282(16) 0.4300(3) 0.4268(2) 0.0217(9) Uani 1 1 d . . .
H6 H 0.7633 0.3950 0.3807 0.026 Uiso 1 1 calc R . .
C7 C 0.76153(16) 0.5298(3) 0.4277(2) 0.0211(9) Uani 1 1 d . . .
H7 H 0.7446 0.5601 0.3818 0.025 Uiso 1 1 calc R . .
C8 C 0.84165(15) 0.1232(3) 0.5668(2) 0.0187(9) Uani 1 1 d . . .
C9 C 0.83174(15) 0.2247(3) 0.5650(2) 0.0190(9) Uani 1 1 d . . .
H9 H 0.8398 0.2611 0.6105 0.023 Uiso 1 1 calc R . .
C10 C 0.80980(15) 0.2724(3) 0.4954(2) 0.0177(9) Uani 1 1 d . . .
C11 C 0.79782(17) 0.2164(3) 0.4277(2) 0.0224(9) Uani 1 1 d . . .
H11 H 0.7828 0.2470 0.3809 0.027 Uiso 1 1 calc R . .
C12 C 0.80829(16) 0.1152(3) 0.4302(2) 0.0225(9) Uani 1 1 d . . .
H12 H 0.8002 0.0784 0.3849 0.027 Uiso 1 1 calc R . .
C13 C 0.83038(16) 0.0688(3) 0.4986(2) 0.0200(9) Uani 1 1 d . . .
H13 H 0.8378 0.0012 0.4995 0.024 Uiso 1 1 calc R . .
C14 C 0.64384(16) 0.7108(3) 0.5244(3) 0.0245(9) Uani 1 1 d . . .
H14 H 0.6611 0.7291 0.5741 0.029 Uiso 1 1 calc R . .
C15 C 0.59435(17) 0.6892(4) 0.5083(3) 0.0284(10) Uani 1 1 d . . .
H15 H 0.5792 0.6920 0.5472 0.034 Uiso 1 1 calc R . .
C16 C 0.56721(16) 0.6634(3) 0.4341(3) 0.0251(10) Uani 1 1 d . . .
C17 C 0.59298(16) 0.6577(3) 0.3793(3) 0.0262(10) Uani 1 1 d . . .
H17 H 0.5768 0.6393 0.3291 0.031 Uiso 1 1 calc R . .
C18 C 0.64214(15) 0.6794(3) 0.3997(2) 0.0209(9) Uani 1 1 d . . .
H18 H 0.6584 0.6751 0.3622 0.025 Uiso 1 1 calc R . .
C19 C 0.44249(17) 0.5588(4) 0.3362(3) 0.0278(10) Uani 1 1 d . . .
C20 C 0.49228(17) 0.5760(4) 0.3561(3) 0.0277(10) Uani 1 1 d . . .
H20 H 0.5114 0.5419 0.3307 0.033 Uiso 1 1 calc R . .
C21 C 0.51432(17) 0.6441(4) 0.4138(3) 0.0301(11) Uani 1 1 d . . .
C22 C 0.48472(19) 0.6950(5) 0.4512(3) 0.0436(14) Uani 1 1 d . . .
H22 H 0.4986 0.7397 0.4905 0.052 Uiso 1 1 calc R . .
C23 C 0.43447(19) 0.6783(5) 0.4291(4) 0.0475(16) Uani 1 1 d . . .
H23 H 0.4149 0.7137 0.4530 0.057 Uiso 1 1 calc R . .
C24 C 0.41304(18) 0.6100(4) 0.3723(3) 0.0382(13) Uani 1 1 d . . .
H24 H 0.3795 0.5987 0.3586 0.046 Uiso 1 1 calc R . .
C25 C 0.69286(16) 0.8657(3) 0.2526(2) 0.0221(9) Uani 1 1 d . . .
C26 C 0.64323(19) 0.8515(4) 0.2240(3) 0.0374(12) Uani 1 1 d . . .
H26 H 0.6302 0.7875 0.2197 0.045 Uiso 1 1 calc R . .
C27 C 0.6125(2) 0.9339(4) 0.2015(4) 0.0506(15) Uani 1 1 d . . .
H27 H 0.5789 0.9244 0.1831 0.061 Uiso 1 1 calc R . .
C28 C 0.6315(2) 1.0295(4) 0.2062(3) 0.0400(13) Uani 1 1 d . . .
C29 C 0.6810(2) 1.0422(4) 0.2335(3) 0.0344(12) Uani 1 1 d . . .
H29 H 0.6942 1.1060 0.2366 0.041 Uiso 1 1 calc R . .
C30 C 0.71174(19) 0.9616(3) 0.2564(3) 0.0293(10) Uani 1 1 d . . .
H30 H 0.7454 0.9716 0.2747 0.035 Uiso 1 1 calc R . .
C31 C 0.5982(3) 1.1195(5) 0.1828(4) 0.0651(19) Uani 1 1 d . . .
H31A H 0.5724 1.1041 0.1372 0.098 Uiso 1 1 calc R . .
H31B H 0.6168 1.1749 0.1730 0.098 Uiso 1 1 calc R . .
H31C H 0.5843 1.1363 0.2235 0.098 Uiso 1 1 calc R . .
C32 C 0.4666(7) -0.0191(14) 0.6482(10) 0.120(6) Uani 0.660(7) 1 d P A 1
H32C H 0.4499 -0.0562 0.6789 0.144 Uiso 0.660(7) 1 calc PR A 1
H32D H 0.4984 0.0016 0.6807 0.144 Uiso 0.660(7) 1 calc PR A 1
C33 C 0.4379(6) 0.0666(11) 0.6128(9) 0.094(4) Uani 0.660(7) 1 d P A 1
H33C H 0.4574 0.1270 0.6240 0.113 Uiso 0.660(7) 1 calc PR A 1
H33D H 0.4095 0.0744 0.6314 0.113 Uiso 0.660(7) 1 calc PR A 1
C34 C 0.4221(7) 0.0452(13) 0.5254(10) 0.113(5) Uani 0.660(7) 1 d P A 1
H34C H 0.3868 0.0516 0.5045 0.135 Uiso 0.660(7) 1 calc PR A 1
H34D H 0.4377 0.0916 0.4989 0.135 Uiso 0.660(7) 1 calc PR A 1
C35 C 0.4375(5) -0.0568(10) 0.5165(9) 0.089(4) Uani 0.660(7) 1 d P A 1
H35C H 0.4097 -0.1015 0.5082 0.107 Uiso 0.660(7) 1 calc PR A 1
H35D H 0.4500 -0.0608 0.4723 0.107 Uiso 0.660(7) 1 calc PR A 1
C32' C 0.5200(16) 0.256(3) 0.366(2) 0.120(13) Uani 0.340(7) 1 d P . 2
H32E H 0.5424 0.2547 0.4164 0.144 Uiso 0.340(7) 1 d PR A 2
H32F H 0.4875 0.2484 0.3706 0.144 Uiso 0.340(7) 1 d PR A 2
C33' C 0.5207(12) 0.337(2) 0.3436(18) 0.094(9) Uani 0.340(7) 1 d P . 2
H33E H 0.5537 0.3564 0.3468 0.113 Uiso 0.340(7) 1 d PR A 2
H33F H 0.5044 0.3896 0.3629 0.113 Uiso 0.340(7) 1 d PR A 2
C34' C 0.5000 0.3597(18) 0.2500 0.113(8) Uani 0.679(13) 2 d SP . 2
H34E H 0.5063 0.4021 0.2113 0.135 Uiso 0.340(7) 1 d PR A 2
H34F H 0.4656 0.3619 0.2450 0.135 Uiso 0.340(7) 1 d PR A 2
C35' C 0.4889(13) 0.243(2) 0.220(2) 0.089(10) Uani 0.340(7) 1 d P . 2
H35E H 0.4615 0.2034 0.1924 0.107 Uiso 0.340(7) 1 d PR A 2
H35F H 0.5139 0.2411 0.1943 0.107 Uiso 0.340(7) 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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(2) . 7_666
O3 Cd1 N2 88.35(12) . 7_666
O3 Cd1 N2 91.65(12) 7_666 7_666
O3 Cd1 N2 91.65(12) . .
O3 Cd1 N2 88.35(12) 7_666 .
N2 Cd1 N2 180.00(18) 7_666 .
O3 Cd1 N1 90.49(11) . .
O3 Cd1 N1 89.51(11) 7_666 .
N2 Cd1 N1 87.81(12) 7_666 .
N2 Cd1 N1 92.19(12) . .
O3 Cd1 N1 89.51(11) . 7_666
O3 Cd1 N1 90.49(11) 7_666 7_666
N2 Cd1 N1 92.19(12) 7_666 7_666
N2 Cd1 N1 87.81(12) . 7_666
N1 Cd1 N1 180.00(17) . 7_666
C7 N1 C3 116.8(4) . .
C7 N1 Cd1 125.1(3) . .
C3 N1 Cd1 118.0(3) . .
C18 N2 C14 117.7(4) . .
C18 N2 Cd1 121.7(3) . .
C14 N2 Cd1 120.5(3) . .
C8 O1 C1 117.2(3) . .
C19 O2 C2 117.1(3) 8_556 .
S1 O3 Cd1 164.0(2) . .
C35 O6 C32 108.3(11) . .
C35' O6' C32' 87(4) 2_655 .
C35' O6' C35' 21(4) 2_655 .
C32' O6' C35' 107(2) . .
O5 S1 O4 114.8(2) . .
O5 S1 O3 111.97(18) . .
O4 S1 O3 111.6(2) . .
O5 S1 C25 107.5(2) . .
O4 S1 C25 106.3(2) . .
O3 S1 C25 103.81(19) . .
O1 C1 C2 107.6(4) . .
O1 C1 H1A 110.2 . .
C2 C1 H1A 110.2 . .
O1 C1 H1B 110.2 . .
C2 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
O2 C2 C1 108.1(4) . .
O2 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O2 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N1 C3 C4 123.0(4) . .
N1 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C5 C4 C3 120.8(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 115.4(4) . .
C4 C5 C10 122.2(4) . .
C6 C5 C10 122.5(4) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
N1 C7 C6 123.1(4) . .
N1 C7 H7 118.5 . .
C6 C7 H7 118.5 . .
O1 C8 C9 124.3(4) . .
O1 C8 C13 115.8(4) . .
C9 C8 C13 119.9(4) . .
C8 C9 C10 120.4(4) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C11 119.0(4) . .
C9 C10 C5 120.3(4) . .
C11 C10 C5 120.7(4) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.7(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C8 119.9(4) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
N2 C14 C15 122.2(4) . .
N2 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 116.3(4) . .
C15 C16 C21 122.1(4) . .
C17 C16 C21 121.5(4) . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N2 C18 C17 123.3(4) . .
N2 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O2 C19 C20 115.8(4) 8_455 .
O2 C19 C24 123.5(4) 8_455 .
C20 C19 C24 120.7(4) . .
C19 C20 C21 120.9(4) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C21 C22 118.6(4) . .
C20 C21 C16 120.8(4) . .
C22 C21 C16 120.6(4) . .
C23 C22 C21 119.7(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 121.3(5) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C19 118.9(4) . .
C23 C24 H24 120.6 . .
C19 C24 H24 120.6 . .
C26 C25 C30 119.3(4) . .
C26 C25 S1 121.2(4) . .
C30 C25 S1 119.4(4) . .
C25 C26 C27 119.5(5) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 121.0(5) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C29 C28 C27 118.7(5) . .
C29 C28 C31 120.1(5) . .
C27 C28 C31 121.2(6) . .
C28 C29 C30 120.9(5) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C25 120.5(5) . .
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 O6 104.9(13) . .
C33 C32 H32C 110.8 . .
O6 C32 H32C 110.8 . .
C33 C32 H32D 110.8 . .
O6 C32 H32D 110.8 . .
H32C C32 H32D 108.8 . .
C32 C33 C34 105.6(13) . .
C32 C33 H33C 110.6 . .
C34 C33 H33C 110.6 . .
C32 C33 H33D 110.6 . .
C34 C33 H33D 110.6 . .
H33C C33 H33D 108.7 . .
C35 C34 C33 106.2(13) . .
C35 C34 H34C 110.5 . .
C33 C34 H34C 110.5 . .
C35 C34 H34D 110.5 . .
C33 C34 H34D 110.5 . .
H34C C34 H34D 108.7 . .
O6 C35 C34 109.5(13) . .
O6 C35 H35C 109.8 . .
C34 C35 H35C 109.8 . .
O6 C35 H35D 109.8 . .
C34 C35 H35D 109.8 . .
H35C C35 H35D 108.2 . .
C33' C32' O6' 96(4) . .
C33' C32' C35' 76(3) . 2_655
O6' C32' C35' 34.0(18) . 2_655
C33' C32' H32E 105.6 . .
O6' C32' H32E 116.6 . .
C35' C32' H32E 148.8 2_655 .
C33' C32' H32F 104.0 . .
O6' C32' H32F 124.0 . .
C35' C32' H32F 101.9 2_655 .
H32E C32' H32F 107.5 . .
C32' C33' C34' 119(3) . .
C32' C33' C35' 61(3) . 2_655
C34' C33' C35' 59.4(17) . 2_655
C32' C33' H33E 110.1 . .
C34' C33' H33E 93.9 . .
C35' C33' H33E 101.8 2_655 .
C32' C33' H33F 120.0 . .
C34' C33' H33F 100.1 . .
C35' C33' H33F 143.0 2_655 .
H33E C33' H33F 110.7 . .
C35' C34' C35' 38(2) . 2_655
C35' C34' C33' 61.0(17) . 2_655
C35' C34' C33' 98(2) 2_655 2_655
C35' C34' C33' 98(2) . .
C35' C34' C33' 61.0(17) 2_655 .
C33' C34' C33' 159(3) 2_655 .
C35' C34' H34E 112.2 . .
C35' C34' H34E 137.8 2_655 .
C33' C34' H34E 56.1 2_655 .
C33' C34' H34E 140.5 . .
C35' C34' H34F 84.4 . .
C35' C34' H34F 98.9 2_655 .
C33' C34' H34F 81.7 2_655 .
C33' C34' H34F 98.9 . .
H34E C34' H34F 108.2 . .
O6' C35' C35' 143(6) 2_655 2_655
O6' C35' C32' 59(4) 2_655 2_655
C35' C35' C32' 155(6) 2_655 2_655
O6' C35' C34' 134(4) 2_655 .
C35' C35' C34' 70.8(12) 2_655 .
C32' C35' C34' 101(3) 2_655 .
O6' C35' C33' 87(4) 2_655 2_655
C35' C35' C33' 128(2) 2_655 2_655
C32' C35' C33' 42.5(17) 2_655 2_655
C34' C35' C33' 59.6(17) . 2_655
O6' C35' O6' 138(5) 2_655 .
C35' C35' O6' 16(3) 2_655 .
C32' C35' O6' 145(3) 2_655 .
C34' C35' O6' 83.4(17) . .
C33' C35' O6' 136(3) 2_655 .
O6' C35' H35E 10.5 2_655 .
C35' C35' H35E 132.5 2_655 .
C32' C35' H35E 69.7 2_655 .
C34' C35' H35E 138.3 . .
C33' C35' H35E 96.3 2_655 .
O6' C35' H35E 128.1 . .
O6' C35' H35F 102.5 2_655 .
C35' C35' H35F 100.7 2_655 .
C32' C35' H35F 55.0 2_655 .
C34' C35' H35F 95.0 . .
C33' C35' H35F 71.4 2_655 .
O6' C35' H35F 89.9 . .
H35E C35' H35F 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 2.306(3) .
Cd1 O3 2.306(3) 7_666
Cd1 N2 2.327(3) 7_666
Cd1 N2 2.327(3) .
Cd1 N1 2.333(3) .
Cd1 N1 2.333(3) 7_666
N1 C7 1.336(5) .
N1 C3 1.337(6) .
N2 C18 1.334(5) .
N2 C14 1.344(5) .
O1 C8 1.362(5) .
O1 C1 1.436(5) .
O2 C19 1.373(5) 8_556
O2 C2 1.436(5) .
O3 S1 1.467(3) .
O4 S1 1.450(3) .
O5 S1 1.447(3) .
O6 C35 1.328(16) .
O6 C32 1.567(19) .
O6' C35' 0.85(3) 2_655
O6' C32' 1.31(4) .
O6' C35' 1.84(4) .
S1 C25 1.773(5) .
C1 C2 1.495(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.385(6) .
C3 H3 0.9300 .
C4 C5 1.384(6) .
C4 H4 0.9300 .
C5 C6 1.392(6) .
C5 C10 1.490(6) .
C6 C7 1.377(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.388(6) .
C8 C13 1.395(6) .
C9 C10 1.396(6) .
C9 H9 0.9300 .
C10 C11 1.398(6) .
C11 C12 1.388(6) .
C11 H11 0.9300 .
C12 C13 1.372(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.387(6) .
C14 H14 0.9300 .
C15 C16 1.392(6) .
C15 H15 0.9300 .
C16 C17 1.398(6) .
C16 C21 1.469(6) .
C17 C18 1.374(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O2 1.373(5) 8_455
C19 C20 1.380(7) .
C19 C24 1.387(7) .
C20 C21 1.396(6) .
C20 H20 0.9300 .
C21 C22 1.403(7) .
C22 C23 1.391(7) .
C22 H22 0.9300 .
C23 C24 1.383(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.373(7) .
C25 C30 1.389(6) .
C26 C27 1.395(7) .
C26 H26 0.9300 .
C27 C28 1.385(8) .
C27 H27 0.9300 .
C28 C29 1.367(8) .
C28 C31 1.518(8) .
C29 C30 1.377(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.45(2) .
C32 H32C 0.9700 .
C32 H32D 0.9700 .
C33 C34 1.55(2) .
C33 H33C 0.9700 .
C33 H33D 0.9700 .
C34 C35 1.46(2) .
C34 H34C 0.9700 .
C34 H34D 0.9700 .
C35 H35C 0.9700 .
C35 H35D 0.9700 .
C32' C33' 1.17(4) .
C32' C35' 1.51(5) 2_655
C32' H32E 0.9599 .
C32' H32F 0.9600 .
C33' C34' 1.66(3) .
C33' C35' 1.68(5) 2_655
C33' H33E 0.9601 .
C33' H33F 0.9600 .
C34' C35' 1.66(4) .
C34' C35' 1.66(4) 2_655
C34' C33' 1.66(3) 2_655
C34' H34E 0.9601 .
C34' H34F 0.9600 .
C35' O6' 0.85(3) 2_655
C35' C35' 1.09(7) 2_655
C35' C32' 1.51(5) 2_655
C35' C33' 1.68(5) 2_655
C35' H35E 0.9600 .
C35' H35F 0.9601 .
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 C7 -27.5(3) . .
O3 Cd1 N1 C7 152.5(3) 7_666 .
N2 Cd1 N1 C7 -115.8(3) 7_666 .
N2 Cd1 N1 C7 64.2(3) . .
N1 Cd1 N1 C7 77(20) 7_666 .
O3 Cd1 N1 C3 156.6(4) . .
O3 Cd1 N1 C3 -23.4(4) 7_666 .
N2 Cd1 N1 C3 68.3(4) 7_666 .
N2 Cd1 N1 C3 -111.7(4) . .
N1 Cd1 N1 C3 -99(20) 7_666 .
O3 Cd1 N2 C18 17.8(3) . .
O3 Cd1 N2 C18 -162.2(3) 7_666 .
N2 Cd1 N2 C18 143(100) 7_666 .
N1 Cd1 N2 C18 -72.8(3) . .
N1 Cd1 N2 C18 107.2(3) 7_666 .
O3 Cd1 N2 C14 -159.8(3) . .
O3 Cd1 N2 C14 20.2(3) 7_666 .
N2 Cd1 N2 C14 -35(100) 7_666 .
N1 Cd1 N2 C14 109.6(3) . .
N1 Cd1 N2 C14 -70.4(3) 7_666 .
O3 Cd1 O3 S1 -33(100) 7_666 .
N2 Cd1 O3 S1 136.1(8) 7_666 .
N2 Cd1 O3 S1 -43.9(8) . .
N1 Cd1 O3 S1 48.3(8) . .
N1 Cd1 O3 S1 -131.7(8) 7_666 .
Cd1 O3 S1 O5 -2.5(8) . .
Cd1 O3 S1 O4 -132.7(7) . .
Cd1 O3 S1 C25 113.2(7) . .
C8 O1 C1 C2 166.4(4) . .
C19 O2 C2 C1 177.6(4) 8_556 .
O1 C1 C2 O2 73.0(5) . .
C7 N1 C3 C4 -1.5(8) . .
Cd1 N1 C3 C4 174.7(4) . .
N1 C3 C4 C5 -0.2(9) . .
C3 C4 C5 C6 1.7(8) . .
C3 C4 C5 C10 -177.9(5) . .
C4 C5 C6 C7 -1.5(7) . .
C10 C5 C6 C7 178.1(4) . .
C3 N1 C7 C6 1.7(7) . .
Cd1 N1 C7 C6 -174.2(3) . .
C5 C6 C7 N1 -0.2(7) . .
C1 O1 C8 C9 10.6(6) . .
C1 O1 C8 C13 -167.9(4) . .
O1 C8 C9 C10 -177.4(4) . .
C13 C8 C9 C10 1.0(6) . .
C8 C9 C10 C11 0.3(6) . .
C8 C9 C10 C5 178.7(4) . .
C4 C5 C10 C9 5.0(7) . .
C6 C5 C10 C9 -174.6(4) . .
C4 C5 C10 C11 -176.6(5) . .
C6 C5 C10 C11 3.8(6) . .
C9 C10 C11 C12 -0.8(6) . .
C5 C10 C11 C12 -179.3(4) . .
C10 C11 C12 C13 0.0(7) . .
C11 C12 C13 C8 1.3(7) . .
O1 C8 C13 C12 176.7(4) . .
C9 C8 C13 C12 -1.8(6) . .
C18 N2 C14 C15 -0.3(7) . .
Cd1 N2 C14 C15 177.4(3) . .
N2 C14 C15 C16 -1.2(7) . .
C14 C15 C16 C17 2.0(7) . .
C14 C15 C16 C21 -177.3(5) . .
C15 C16 C17 C18 -1.5(7) . .
C21 C16 C17 C18 177.9(4) . .
C14 N2 C18 C17 0.9(6) . .
Cd1 N2 C18 C17 -176.8(3) . .
C16 C17 C18 N2 0.0(7) . .
O2 C19 C20 C21 -179.3(4) 8_455 .
C24 C19 C20 C21 1.1(8) . .
C19 C20 C21 C22 -0.2(8) . .
C19 C20 C21 C16 -179.1(5) . .
C15 C16 C21 C20 -148.9(5) . .
C17 C16 C21 C20 31.7(7) . .
C15 C16 C21 C22 32.2(8) . .
C17 C16 C21 C22 -147.2(5) . .
C20 C21 C22 C23 -1.3(9) . .
C16 C21 C22 C23 177.6(6) . .
C21 C22 C23 C24 1.9(10) . .
C22 C23 C24 C19 -1.0(10) . .
O2 C19 C24 C23 180.0(5) 8_455 .
C20 C19 C24 C23 -0.5(9) . .
O5 S1 C25 C26 16.4(4) . .
O4 S1 C25 C26 139.8(4) . .
O3 S1 C25 C26 -102.4(4) . .
O5 S1 C25 C30 -166.5(3) . .
O4 S1 C25 C30 -43.1(4) . .
O3 S1 C25 C30 74.7(4) . .
C30 C25 C26 C27 -1.8(8) . .
S1 C25 C26 C27 175.2(4) . .
C25 C26 C27 C28 1.2(9) . .
C26 C27 C28 C29 -0.1(9) . .
C26 C27 C28 C31 -179.2(6) . .
C27 C28 C29 C30 -0.3(8) . .
C31 C28 C29 C30 178.7(5) . .
C28 C29 C30 C25 -0.3(7) . .
C26 C25 C30 C29 1.4(7) . .
S1 C25 C30 C29 -175.7(4) . .
C35 O6 C32 C33 -19.4(18) . .
O6 C32 C33 C34 6.5(18) . .
C32 C33 C34 C35 6.8(19) . .
C32 O6 C35 C34 24.4(17) . .
C33 C34 C35 O6 -20.0(18) . .
C35' O6' C32' C33' -55(5) 2_655 .
C35' O6' C32' C33' -61(4) . .
C35' O6' C32' C35' -6(2) . 2_655
O6' C32' C33' C34' 42(4) . .
C35' C32' C33' C34' 14(4) 2_655 .
O6' C32' C33' C35' 28(2) . 2_655
C32' C33' C34' C35' -5(4) . .
C35' C33' C34' C35' 10(3) 2_655 .
C32' C33' C34' C35' -14(4) . 2_655
C32' C33' C34' C33' -9(4) . 2_655
C35' C33' C34' C33' 5.1(15) 2_655 2_655
C35' C34' C35' O6' 147(10) 2_655 2_655
C33' C34' C35' O6' -48(7) 2_655 2_655
C33' C34' C35' O6' 134(7) . 2_655
C33' C34' C35' C35' 165(5) 2_655 2_655
C33' C34' C35' C35' -14(4) . 2_655
C35' C34' C35' C32' -155(6) 2_655 2_655
C33' C34' C35' C32' 10(2) 2_655 2_655
C33' C34' C35' C32' -169(3) . 2_655
C35' C34' C35' C33' -165(5) 2_655 2_655
C33' C34' C35' C33' -178.2(6) . 2_655
C35' C34' C35' O6' -10(3) 2_655 .
C33' C34' C35' O6' 154(2) 2_655 .
C33' C34' C35' O6' -23.8(17) . .
C35' O6' C35' O6' -119(15) 2_655 2_655
C32' O6' C35' O6' -101(7) . 2_655
C32' O6' C35' C35' 18(9) . 2_655
C35' O6' C35' C32' 137(11) 2_655 2_655
C32' O6' C35' C32' 155(6) . 2_655
C35' O6' C35' C34' 37(8) 2_655 .
C32' O6' C35' C34' 55(3) . .
C35' O6' C35' C33' 70(8) 2_655 2_655
C32' O6' C35' C33' 87(4) . 2_655
