#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340688.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_4340688
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            'C68 H59 Cd Cl N4 O10 S2'
_chemical_formula_weight         1304.16
_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                 107.342(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.5373(7)
_cell_length_b                   13.5012(3)
_cell_length_c                   18.2192(4)
_cell_measurement_reflns_used    8232
_cell_measurement_temperature    119.97(13)
_cell_measurement_theta_max      29.0340
_cell_measurement_theta_min      3.2020
_cell_volume                     6700.5(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      119.97(13)
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19114
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.872
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0541
_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)+(0.0869P)²+42.3007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                4795
_reflns_number_total             5907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501100p_si_003.cif
_cod_data_source_block           3
_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_sg_symbol_H-M      C2/c
_cod_database_code               4340688
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 0.01739(17) Uani 1 2 d S . .
Cl1 Cl 0.5367(14) 0.213(3) 0.357(2) 0.138(17) Uani 0.312(5) 1 d P . 1
Cl1' Cl 0.4909(7) -0.0807(17) 0.0277(11) 0.138(8) Uani 0.188(5) 1 d P . 2
N1 N 0.33152(14) 0.2999(3) 0.5281(2) 0.0214(8) Uani 1 1 d . . .
N2 N 0.22384(14) 0.4119(3) 0.5094(2) 0.0223(8) Uani 1 1 d . . .
O1 O 0.57562(12) 0.5225(3) 0.71688(19) 0.0322(8) Uani 1 1 d . . .
O2 O 0.64068(13) 0.5752(2) 0.86661(18) 0.0313(8) Uani 1 1 d . . .
O3 O 0.27514(14) 0.2784(3) 0.2668(2) 0.0384(9) Uani 1 1 d . . .
O4 O 0.20399(13) 0.1747(2) 0.26048(19) 0.0305(8) Uani 1 1 d . . .
O5 O 0.24026(13) 0.2762(3) 0.3721(2) 0.0332(8) Uani 1 1 d . . .
S1 S 0.23087(4) 0.26434(9) 0.28876(6) 0.0234(3) Uani 1 1 d . A .
C1 C 0.62596(18) 0.5492(4) 0.7333(3) 0.0294(11) Uani 1 1 d . . .
H1A H 0.6320 0.5762 0.6876 0.035 Uiso 1 1 calc R . .
H1B H 0.6465 0.4912 0.7493 0.035 Uiso 1 1 calc R . .
C2 C 0.63789(19) 0.6245(4) 0.7958(3) 0.0292(11) Uani 1 1 d . . .
H2A H 0.6690 0.6560 0.7992 0.035 Uiso 1 1 calc R . .
H2B H 0.6126 0.6751 0.7853 0.035 Uiso 1 1 calc R . .
C3 C 0.35360(17) 0.3020(4) 0.4724(3) 0.0272(11) Uani 1 1 d . . .
H3 H 0.3354 0.2850 0.4225 0.033 Uiso 1 1 calc R . .
C4 C 0.40227(18) 0.3283(4) 0.4862(3) 0.0314(11) Uani 1 1 d . . .
H4 H 0.4160 0.3291 0.4459 0.038 Uiso 1 1 calc R . .
C5 C 0.43090(18) 0.3536(4) 0.5602(3) 0.0296(11) Uani 1 1 d . . .
C6 C 0.40750(17) 0.3522(4) 0.6174(3) 0.0273(10) Uani 1 1 d . . .
H6 H 0.4248 0.3689 0.6677 0.033 Uiso 1 1 calc R . .
C7 C 0.35853(17) 0.3259(3) 0.5991(3) 0.0234(10) Uani 1 1 d . . .
H7 H 0.3436 0.3261 0.6380 0.028 Uiso 1 1 calc R . .
C8 C 0.55693(18) 0.4599(4) 0.6563(3) 0.0332(12) Uani 1 1 d . . .
C9 C 0.50650(17) 0.4407(4) 0.6379(3) 0.0292(11) Uani 1 1 d . . .
H9 H 0.4881 0.4703 0.6664 0.035 Uiso 1 1 calc R . .
C10 C 0.48363(19) 0.3778(4) 0.5772(3) 0.0375(13) Uani 1 1 d . . .
C11 C 0.5121(2) 0.3350(6) 0.5347(4) 0.0572(19) Uani 1 1 d . . .
H11 H 0.4972 0.2945 0.4931 0.069 Uiso 1 1 calc R . .
C12 C 0.5617(2) 0.3526(6) 0.5542(4) 0.062(2) Uani 1 1 d . . .
H12 H 0.5803 0.3217 0.5267 0.074 Uiso 1 1 calc R . .
C13 C 0.5845(2) 0.4157(5) 0.6141(4) 0.0500(17) Uani 1 1 d . . .
H13 H 0.6179 0.4284 0.6260 0.060 Uiso 1 1 calc R . .
C14 C 0.23851(18) 0.4675(3) 0.5724(3) 0.0255(10) Uani 1 1 d . . .
H14 H 0.2570 0.4378 0.6179 0.031 Uiso 1 1 calc R . .
C15 C 0.22764(18) 0.5670(3) 0.5738(3) 0.0270(10) Uani 1 1 d . . .
H15 H 0.2385 0.6021 0.6197 0.032 Uiso 1 1 calc R . .
C16 C 0.20065(16) 0.6155(3) 0.5072(3) 0.0223(10) Uani 1 1 d . . .
C17 C 0.1833(2) 0.5548(4) 0.4426(3) 0.0357(12) Uani 1 1 d . . .
H17 H 0.1632 0.5815 0.3971 0.043 Uiso 1 1 calc R . .
C18 C 0.1958(2) 0.4563(4) 0.4457(3) 0.0349(12) Uani 1 1 d . . .
H18 H 0.1841 0.4186 0.4013 0.042 Uiso 1 1 calc R . .
C19 C 0.65991(16) 0.6279(3) 0.9330(3) 0.0223(10) Uani 1 1 d . . .
C20 C 0.66888(17) 0.7287(3) 0.9354(3) 0.0225(10) Uani 1 1 d . . .
H20 H 0.6607 0.7649 0.8900 0.027 Uiso 1 1 calc R . .
C21 C 0.69005(17) 0.7768(3) 1.0055(3) 0.0203(9) Uani 1 1 d . . .
C22 C 0.70281(18) 0.7208(4) 1.0726(3) 0.0254(10) Uani 1 1 d . . .
H22 H 0.7176 0.7514 1.1196 0.030 Uiso 1 1 calc R . .
C23 C 0.69370(18) 0.6200(3) 1.0702(3) 0.0258(10) Uani 1 1 d . . .
H23 H 0.7023 0.5836 1.1156 0.031 Uiso 1 1 calc R . .
C24 C 0.67183(17) 0.5727(4) 1.0008(3) 0.0261(10) Uani 1 1 d . . .
H24 H 0.6652 0.5052 0.9995 0.031 Uiso 1 1 calc R . .
C25 C 0.19204(19) 0.3659(4) 0.2486(3) 0.0309(11) Uani 1 1 d . . .
C26 C 0.1417(8) 0.3587(16) 0.2256(17) 0.047(5) Uani 0.57(5) 1 d P A 1
H26 H 0.1264 0.2980 0.2265 0.057 Uiso 0.57(5) 1 calc PR A 1
C27 C 0.1141(6) 0.4432(13) 0.2010(18) 0.060(6) Uani 0.57(5) 1 d P A 1
H27 H 0.0802 0.4385 0.1812 0.072 Uiso 0.57(5) 1 calc PR A 1
C28 C 0.1368(10) 0.5354(16) 0.2055(17) 0.050(5) Uani 0.57(5) 1 d P A 1
C29 C 0.1873(19) 0.542(5) 0.236(2) 0.039(7) Uani 0.57(5) 1 d P A 1
H29 H 0.2028 0.6030 0.2409 0.047 Uiso 0.57(5) 1 calc PR A 1
C30 C 0.214(4) 0.457(10) 0.261(8) 0.036(9) Uani 0.57(5) 1 d P A 1
H30 H 0.2480 0.4621 0.2851 0.044 Uiso 0.57(5) 1 calc PR A 1
C31 C 0.1053(8) 0.6283(15) 0.179(2) 0.085(7) Uani 0.57(5) 1 d P A 1
H31A H 0.1254 0.6807 0.1696 0.127 Uiso 0.57(5) 1 calc PR A 1
H31B H 0.0915 0.6486 0.2190 0.127 Uiso 0.57(5) 1 calc PR A 1
H31C H 0.0794 0.6140 0.1333 0.127 Uiso 0.57(5) 1 calc PR A 1
C32 C 0.5000 0.186(3) 0.2500 0.120(9) Uani 0.624(11) 2 d SP . 1
C33 C 0.5000 0.085(2) 0.2500 0.101(7) Uani 0.624(11) 2 d SP . 1
H33 H 0.5146 0.0418 0.2922 0.122 Uiso 0.312(5) 1 d PR . 1
C34 C 0.4724(13) 0.067(3) 0.171(2) 0.099(10) Uani 0.312(5) 1 d P . 1
H34 H 0.4670 -0.0008 0.1559 0.118 Uiso 0.312(5) 1 d PR . 1
C35 C 0.4562(18) 0.148(4) 0.123(3) 0.084(13) Uani 0.312(5) 1 d P . 1
H35 H 0.4384 0.1269 0.0720 0.100 Uiso 0.312(5) 1 d PR . 1
C36 C 0.462(4) 0.249(9) 0.138(6) 0.08(2) Uani 0.312(5) 1 d P . 1
H36 H 0.4484 0.2954 0.0971 0.098 Uiso 0.312(5) 1 d PR . 1
C37 C 0.4883(13) 0.272(3) 0.215(2) 0.095(10) Uani 0.312(5) 1 d P . 1
H37 H 0.4941 0.3393 0.2323 0.114 Uiso 0.312(5) 1 d PR . 1
C32' C 0.482(2) -0.114(5) 0.108(4) 0.101(17) Uani 0.188(5) 1 d P . 2
C33' C 0.513(2) -0.180(4) 0.158(4) 0.099(16) Uani 0.188(5) 1 d P . 2
H33' H 0.5410 -0.2044 0.1442 0.119 Uiso 0.188(5) 1 d PR . 2
C34' C 0.505(3) -0.208(4) 0.227(4) 0.089(17) Uani 0.188(5) 1 d P . 2
H34' H 0.5282 -0.2519 0.2609 0.106 Uiso 0.188(5) 1 d PR . 2
C35' C 0.465(2) -0.171(5) 0.244(4) 0.101(18) Uani 0.188(5) 1 d P . 2
H35' H 0.4589 -0.1912 0.2913 0.121 Uiso 0.188(5) 1 d PR . 2
C36' C 0.433(2) -0.106(4) 0.194(3) 0.099(16) Uani 0.188(5) 1 d P . 2
H36' H 0.4049 -0.0819 0.2073 0.119 Uiso 0.188(5) 1 d PR . 2
C37' C 0.442(2) -0.076(4) 0.127(3) 0.091(15) Uani 0.188(5) 1 d P . 2
H37' H 0.4198 -0.0302 0.0935 0.109 Uiso 0.188(5) 1 d PR . 2
C28' C 0.1283(12) 0.517(2) 0.171(2) 0.052(7) Uani 0.43(5) 1 d P A 2
C27' C 0.1148(7) 0.419(2) 0.160(2) 0.053(7) Uani 0.43(5) 1 d P A 2
H27' H 0.0840 0.4031 0.1266 0.064 Uiso 0.43(5) 1 calc PR A 2
C31' C 0.0956(10) 0.605(2) 0.133(3) 0.079(9) Uani 0.43(5) 1 d P A 2
H31D H 0.0708 0.5827 0.0879 0.119 Uiso 0.43(5) 1 calc PR A 2
H31E H 0.1153 0.6549 0.1189 0.119 Uiso 0.43(5) 1 calc PR A 2
H31F H 0.0803 0.6324 0.1688 0.119 Uiso 0.43(5) 1 calc PR A 2
C26' C 0.1460(10) 0.344(2) 0.1966(19) 0.039(5) Uani 0.43(5) 1 d P A 2
H26' H 0.1362 0.2788 0.1869 0.047 Uiso 0.43(5) 1 calc PR A 2
C29' C 0.174(2) 0.539(6) 0.219(4) 0.044(13) Uani 0.43(5) 1 d P A 2
H29' H 0.1836 0.6049 0.2293 0.052 Uiso 0.43(5) 1 calc PR A 2
C30' C 0.206(5) 0.464(14) 0.252(10) 0.038(17) Uani 0.43(5) 1 d P A 2
H30' H 0.2389 0.4802 0.2773 0.045 Uiso 0.43(5) 1 calc 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'
Cl Cl 0.1484 0.1585 '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
O5 Cd1 O5 180.00(3) 7_556 .
O5 Cd1 N1 89.38(13) 7_556 7_556
O5 Cd1 N1 90.62(13) . 7_556
O5 Cd1 N1 90.62(13) 7_556 .
O5 Cd1 N1 89.38(13) . .
N1 Cd1 N1 180.00(18) 7_556 .
O5 Cd1 N2 89.15(13) 7_556 7_556
O5 Cd1 N2 90.85(13) . 7_556
N1 Cd1 N2 91.90(13) 7_556 7_556
N1 Cd1 N2 88.10(13) . 7_556
O5 Cd1 N2 90.85(13) 7_556 .
O5 Cd1 N2 89.15(13) . .
N1 Cd1 N2 88.10(13) 7_556 .
N1 Cd1 N2 91.90(13) . .
N2 Cd1 N2 180.000(1) 7_556 .
C35 Cl1 C37 143(5) 2_655 2_655
C35 Cl1 C32 101(4) 2_655 .
C37 Cl1 C32 42.0(18) 2_655 .
C35 Cl1 C34 36(4) 2_655 2_655
C37 Cl1 C34 107(2) 2_655 2_655
C32 Cl1 C34 65.0(17) . 2_655
C7 N1 C3 117.3(4) . .
C7 N1 Cd1 122.5(3) . .
C3 N1 Cd1 120.1(3) . .
C14 N2 C18 116.7(4) . .
C14 N2 Cd1 124.5(3) . .
C18 N2 Cd1 118.5(3) . .
C8 O1 C1 116.9(4) . .
C19 O2 C2 117.0(4) . .
S1 O5 Cd1 164.5(2) . .
O4 S1 O3 115.2(2) . .
O4 S1 O5 112.0(2) . .
O3 S1 O5 111.5(2) . .
O4 S1 C25 107.5(2) . .
O3 S1 C25 105.9(2) . .
O5 S1 C25 103.9(2) . .
O1 C1 C2 108.7(4) . .
O1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.3 . .
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 122.6(4) . .
N1 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C3 C4 C5 120.4(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 116.5(4) . .
C6 C5 C10 122.0(4) . .
C4 C5 C10 121.5(4) . .
C7 C6 C5 119.9(4) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N1 C7 C6 123.3(4) . .
N1 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
O1 C8 C13 124.4(5) . .
O1 C8 C9 115.7(4) . .
C13 C8 C9 119.9(5) . .
C10 C9 C8 120.5(4) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 118.6(5) . .
C9 C10 C5 120.5(4) . .
C11 C10 C5 120.9(5) . .
C12 C11 C10 120.5(5) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 121.0(5) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 119.4(5) . .
C12 C13 H13 120.3 . .
C8 C13 H13 120.3 . .
N2 C14 C15 123.3(4) . .
N2 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 120.7(4) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C17 115.0(4) . .
C15 C16 C21 122.4(4) . 8_465
C17 C16 C21 122.5(4) . 8_465
C18 C17 C16 120.8(5) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
N2 C18 C17 123.3(5) . .
N2 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O2 C19 C20 124.2(4) . .
O2 C19 C24 115.6(4) . .
C20 C19 C24 120.2(4) . .
C19 C20 C21 120.8(4) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 118.6(4) . .
C22 C21 C16 121.0(4) . 8_566
C20 C21 C16 120.3(4) . 8_566
C23 C22 C21 120.6(4) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 120.7(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C19 119.1(4) . .
C23 C24 H24 120.5 . .
C19 C24 H24 120.5 . .
C26 C25 C30 120(4) . .
C26 C25 C30' 110(5) . .
C30 C25 C30' 11(9) . .
C26 C25 C26' 25.2(8) . .
C30 C25 C26' 126(4) . .
C30' C25 C26' 116(5) . .
C26 C25 S1 122.5(10) . .
C30 C25 S1 115(4) . .
C30' C25 S1 126(5) . .
C26' C25 S1 117.6(12) . .
C25 C26 C27 118.8(17) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C26 C27 C28 120.6(17) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C29 C28 C27 119(3) . .
C29 C28 C31 121(3) . .
C27 C28 C31 120(2) . .
C30 C29 C28 120(7) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120(8) . .
C29 C30 H30 119.9 . .
C25 C30 H30 119.9 . .
C37 C32 C37 56(4) . 2_655
C37 C32 C33 152(2) . .
C37 C32 C33 152(2) 2_655 .
C37 C32 Cl1 107(3) . .
C37 C32 Cl1 51(2) 2_655 .
C33 C32 Cl1 100.8(18) . .
C37 C32 Cl1 51(2) . 2_655
C37 C32 Cl1 107(3) 2_655 2_655
C33 C32 Cl1 100.8(18) . 2_655
Cl1 C32 Cl1 158(4) . 2_655
C32 C33 C34 100(2) . .
C32 C33 C34 100(2) . 2_655
C34 C33 C34 161(4) . 2_655
C32 C33 H33 127.9 . .
C34 C33 H33 132.4 . .
C34 C33 H33 28.2 2_655 .
C35 C34 C33 118(4) . .
C35 C34 Cl1 24(2) . 2_655
C33 C34 Cl1 94(3) . 2_655
C35 C34 H34 125.6 . .
C33 C34 H34 116.0 . .
Cl1 C34 H34 149.6 2_655 .
Cl1 C35 C34 120(5) 2_655 .
Cl1 C35 C36 11(7) 2_655 .
C34 C35 C36 131(7) . .
Cl1 C35 H35 129.5 2_655 .
C34 C35 H35 110.7 . .
C36 C35 H35 118.7 . .
Cl1 C36 C35 21(10) 2_655 .
Cl1 C36 C37 92(10) 2_655 .
C35 C36 C37 114(9) . .
Cl1 C36 H36 140.5 2_655 .
C35 C36 H36 119.2 . .
C37 C36 H36 127.1 . .
C37 C37 C32 62(2) 2_655 .
C37 C37 C36 168(5) 2_655 .
C32 C37 C36 106(5) . .
C37 C37 Cl1 148.9(19) 2_655 2_655
C32 C37 Cl1 87(2) . 2_655
C36 C37 Cl1 19(5) . 2_655
C37 C37 H37 71.7 2_655 .
C32 C37 H37 133.5 . .
C36 C37 H37 120.7 . .
Cl1 C37 H37 139.5 2_655 .
C37' C32' C33' 120(6) . .
C37' C32' Cl1' 119(5) . .
C33' C32' Cl1' 121(5) . .
C32' C33' C34' 121(6) . .
C32' C33' C35' 127(5) . 2_655
C34' C33' C35' 35(3) . 2_655
C32' C33' H33' 119.0 . .
C34' C33' H33' 119.9 . .
C35' C33' H33' 102.3 2_655 .
C34' C34' C35' 89(10) 2_655 2_655
C34' C34' C35' 46(6) 2_655 .
C35' C34' C35' 110(8) 2_655 .
C34' C34' C33' 162(6) 2_655 .
C35' C34' C33' 90(6) 2_655 .
C35' C34' C33' 119(7) . .
C34' C34' H34' 76.3 2_655 .
C35' C34' H34' 69.8 2_655 .
C35' C34' H34' 121.4 . .
C33' C34' H34' 120.0 . .
C34' C35' C34' 46(7) 2_655 .
C34' C35' C36' 163(8) 2_655 .
C34' C35' C36' 120(6) . .
C34' C35' C33' 54(5) 2_655 2_655
C34' C35' C33' 98(6) . 2_655
C36' C35' C33' 134(6) . 2_655
C34' C35' C35' 42(5) 2_655 2_655
C34' C35' C35' 29(4) . 2_655
C36' C35' C35' 121(5) . 2_655
C33' C35' C35' 81(5) 2_655 2_655
C34' C35' H35' 74.4 2_655 .
C34' C35' H35' 119.2 . .
C36' C35' H35' 120.7 . .
C33' C35' H35' 32.8 2_655 .
C35' C35' H35' 110.8 2_655 .
C37' C36' C35' 121(6) . .
C37' C36' H36' 120.3 . .
C35' C36' H36' 118.8 . .
C32' C37' C36' 119(6) . .
C32' C37' H34 90.0 . .
C36' C37' H34 95.2 . .
C32' C37' H37' 121.3 . .
C36' C37' H37' 119.5 . .
H34 C37' H37' 86.2 . .
C27' C28' C29' 118(4) . .
C27' C28' C31' 125(2) . .
C29' C28' C31' 117(4) . .
C28' C27' C26' 121(2) . .
C28' C27' H27' 119.3 . .
C26' C27' H27' 119.3 . .
C28' C31' H31D 109.5 . .
C28' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C28' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C27' C26' C25 121(2) . .
C27' C26' H26' 119.5 . .
C25 C26' H26' 119.5 . .
C28' C29' C30' 120(9) . .
C28' C29' H29' 119.9 . .
C30' C29' H29' 119.9 . .
C29' C30' C25 122(10) . .
C29' C30' H30' 118.8 . .
C25 C30' H30' 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.290(3) 7_556
Cd1 O5 2.290(3) .
Cd1 N1 2.328(4) 7_556
Cd1 N1 2.328(4) .
Cd1 N2 2.333(4) 7_556
Cd1 N2 2.333(4) .
Cl1 C35 0.95(4) 2_655
Cl1 C37 1.52(6) 2_655
Cl1 C32 1.96(4) .
Cl1 C34 2.03(5) 2_655
Cl1' C32' 1.63(6) .
N1 C7 1.340(6) .
N1 C3 1.346(6) .
N2 C14 1.330(6) .
N2 C18 1.340(6) .
O1 C8 1.366(6) .
O1 C1 1.424(6) .
O2 C19 1.369(5) .
O2 C2 1.432(6) .
O3 S1 1.447(4) .
O4 S1 1.443(4) .
O5 S1 1.470(4) .
S1 C25 1.778(5) .
C1 C2 1.489(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.382(7) .
C3 H3 0.9300 .
C4 C5 1.396(7) .
C4 H4 0.9300 .
C5 C6 1.395(7) .
C5 C10 1.479(7) .
C6 C7 1.383(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.387(7) .
C8 C9 1.401(7) .
C9 C10 1.393(7) .
C9 H9 0.9300 .
C10 C11 1.401(8) .
C11 C12 1.375(8) .
C11 H11 0.9300 .
C12 C13 1.384(8) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.381(7) .
C14 H14 0.9300 .
C15 C16 1.391(6) .
C15 H15 0.9300 .
C16 C17 1.398(7) .
C16 C21 1.484(6) 8_465
C17 C18 1.373(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.383(6) .
C19 C24 1.396(6) .
C20 C21 1.398(7) .
C20 H20 0.9300 .
C21 C22 1.391(7) .
C21 C16 1.484(6) 8_566
C22 C23 1.384(7) .
C22 H22 0.9300 .
C23 C24 1.388(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.38(2) .
C25 C30 1.38(14) .
C25 C30' 1.39(19) .
C25 C26' 1.40(3) .
C26 C27 1.38(3) .
C26 H26 0.9300 .
C27 C28 1.39(3) .
C27 H27 0.9300 .
C28 C29 1.39(5) .
C28 C31 1.53(3) .
C29 C30 1.37(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C37 1.31(4) .
C32 C37 1.31(4) 2_655
C32 C33 1.36(4) .
C32 Cl1 1.96(4) 2_655
C33 C34 1.44(4) .
C33 C34 1.44(4) 2_655
C33 H33 0.9600 .
C34 C35 1.39(6) .
C34 Cl1 2.03(5) 2_655
C34 H34 0.9599 .
C35 Cl1 0.95(4) 2_655
C35 C36 1.39(15) .
C35 H35 0.9600 .
C36 Cl1 0.49(14) 2_655
C36 C37 1.42(14) .
C36 H36 0.9601 .
C37 C37 1.24(8) 2_655
C37 Cl1 1.52(6) 2_655
C37 H37 0.9600 .
C32' C37' 1.38(7) .
C32' C33' 1.38(8) .
C33' C34' 1.39(8) .
C33' C35' 1.71(9) 2_655
C33' H33' 0.9600 .
C34' C34' 0.99(11) 2_655
C34' C35' 0.99(8) 2_655
C34' C35' 1.39(9) .
C34' H34' 0.9600 .
C35' C34' 0.99(8) 2_655
C35' C36' 1.39(8) .
C35' C33' 1.71(9) 2_655
C35' C35' 1.96(13) 2_655
C35' H35' 0.9601 .
C36' C37' 1.39(7) .
C36' H36' 0.9602 .
C37' H34 1.2631 .
C37' H37' 0.9600 .
C28' C27' 1.37(4) .
C28' C29' 1.38(5) .
C28' C31' 1.54(3) .
C27' C26' 1.38(3) .
C27' H27' 0.9300 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
C26' H26' 0.9300 .
C29' C30' 1.38(15) .
C29' H29' 0.9300 .
C30' H30' 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
O5 Cd1 N1 C7 -16.6(4) 7_556 .
O5 Cd1 N1 C7 163.4(4) . .
N1 Cd1 N1 C7 121(100) 7_556 .
N2 Cd1 N1 C7 -105.7(3) 7_556 .
N2 Cd1 N1 C7 74.3(3) . .
O5 Cd1 N1 C3 162.2(3) 7_556 .
O5 Cd1 N1 C3 -17.8(3) . .
N1 Cd1 N1 C3 -60(100) 7_556 .
N2 Cd1 N1 C3 73.1(3) 7_556 .
N2 Cd1 N1 C3 -106.9(3) . .
O5 Cd1 N2 C14 30.4(4) 7_556 .
O5 Cd1 N2 C14 -149.6(4) . .
N1 Cd1 N2 C14 119.7(4) 7_556 .
N1 Cd1 N2 C14 -60.3(4) . .
N2 Cd1 N2 C14 -73(9) 7_556 .
O5 Cd1 N2 C18 -156.2(4) 7_556 .
O5 Cd1 N2 C18 23.8(4) . .
N1 Cd1 N2 C18 -66.8(4) 7_556 .
N1 Cd1 N2 C18 113.2(4) . .
N2 Cd1 N2 C18 100(9) 7_556 .
O5 Cd1 O5 S1 122(20) 7_556 .
N1 Cd1 O5 S1 -60.5(9) 7_556 .
N1 Cd1 O5 S1 119.5(9) . .
N2 Cd1 O5 S1 31.4(9) 7_556 .
N2 Cd1 O5 S1 -148.6(9) . .
Cd1 O5 S1 O4 17.6(10) . .
Cd1 O5 S1 O3 -113.1(9) . .
Cd1 O5 S1 C25 133.3(9) . .
C8 O1 C1 C2 174.7(4) . .
C19 O2 C2 C1 168.5(4) . .
O1 C1 C2 O2 74.1(5) . .
C7 N1 C3 C4 0.8(7) . .
Cd1 N1 C3 C4 -178.1(4) . .
N1 C3 C4 C5 0.4(8) . .
C3 C4 C5 C6 -1.0(8) . .
C3 C4 C5 C10 177.3(5) . .
C4 C5 C6 C7 0.5(7) . .
C10 C5 C6 C7 -177.8(5) . .
C3 N1 C7 C6 -1.3(7) . .
Cd1 N1 C7 C6 177.5(4) . .
C5 C6 C7 N1 0.7(7) . .
C1 O1 C8 C13 4.9(8) . .
C1 O1 C8 C9 -175.4(5) . .
O1 C8 C9 C10 -179.9(5) . .
C13 C8 C9 C10 -0.2(9) . .
C8 C9 C10 C11 -0.7(9) . .
C8 C9 C10 C5 176.9(5) . .
C6 C5 C10 C9 -29.2(8) . .
C4 C5 C10 C9 152.6(5) . .
C6 C5 C10 C11 148.3(6) . .
C4 C5 C10 C11 -29.8(9) . .
C9 C10 C11 C12 2.0(11) . .
C5 C10 C11 C12 -175.6(7) . .
C10 C11 C12 C13 -2.5(13) . .
C11 C12 C13 C8 1.6(12) . .
O1 C8 C13 C12 179.4(6) . .
C9 C8 C13 C12 -0.3(10) . .
C18 N2 C14 C15 -2.3(7) . .
Cd1 N2 C14 C15 171.2(4) . .
N2 C14 C15 C16 -0.9(8) . .
C14 C15 C16 C17 4.1(7) . .
C14 C15 C16 C21 -177.3(4) . 8_465
C15 C16 C17 C18 -4.3(8) . .
C21 C16 C17 C18 177.1(5) 8_465 .
C14 N2 C18 C17 2.1(8) . .
Cd1 N2 C18 C17 -171.8(4) . .
C16 C17 C18 N2 1.3(9) . .
C2 O2 C19 C20 11.3(7) . .
C2 O2 C19 C24 -167.0(4) . .
O2 C19 C20 C21 -178.0(4) . .
C24 C19 C20 C21 0.2(7) . .
C19 C20 C21 C22 1.2(7) . .
C19 C20 C21 C16 178.5(4) . 8_566
C20 C21 C22 C23 -1.4(7) . .
C16 C21 C22 C23 -178.6(4) 8_566 .
C21 C22 C23 C24 0.2(7) . .
C22 C23 C24 C19 1.2(7) . .
O2 C19 C24 C23 176.9(4) . .
C20 C19 C24 C23 -1.4(7) . .
O4 S1 C25 C26 25.6(16) . .
O3 S1 C25 C26 149.2(16) . .
O5 S1 C25 C26 -93.2(16) . .
O4 S1 C25 C30 -171(6) . .
O3 S1 C25 C30 -47(6) . .
O5 S1 C25 C30 70(6) . .
O4 S1 C25 C30' -170(9) . .
O3 S1 C25 C30' -46(9) . .
O5 S1 C25 C30' 72(9) . .
O4 S1 C25 C26' -3.0(15) . .
O3 S1 C25 C26' 120.6(15) . .
O5 S1 C25 C26' -121.9(15) . .
C30 C25 C26 C27 12(7) . .
C30' C25 C26 C27 8(8) . .
C26' C25 C26 C27 -99(5) . .
S1 C25 C26 C27 174.6(12) . .
C25 C26 C27 C28 -5(3) . .
C26 C27 C28 C29 -1(4) . .
C26 C27 C28 C31 -178.7(17) . .
C27 C28 C29 C30 1(8) . .
C31 C28 C29 C30 179(7) . .
C28 C29 C30 C25 5(14) . .
C26 C25 C30 C29 -12(14) . .
C30' C25 C30 C29 10(63) . .
C26' C25 C30 C29 18(15) . .
S1 C25 C30 C29 -176(8) . .
C35 Cl1 C32 C37 -179(4) 2_655 .
C37 Cl1 C32 C37 0(4) 2_655 .
C34 Cl1 C32 C37 -179.4(19) 2_655 .
C35 Cl1 C32 C37 -180(4) 2_655 2_655
C34 Cl1 C32 C37 -180(3) 2_655 2_655
C35 Cl1 C32 C33 1(4) 2_655 .
C37 Cl1 C32 C33 -180(2) 2_655 .
C34 Cl1 C32 C33 0.4(13) 2_655 .
C35 Cl1 C32 Cl1 -179(4) 2_655 2_655
C37 Cl1 C32 Cl1 0(2) 2_655 2_655
C34 Cl1 C32 Cl1 -179.6(13) 2_655 2_655
C37 C32 C33 C34 -1(3) . .
C37 C32 C33 C34 179(3) 2_655 .
Cl1 C32 C33 C34 179.5(17) . .
Cl1 C32 C33 C34 -0.5(17) 2_655 .
C37 C32 C33 C34 179(3) . 2_655
C37 C32 C33 C34 -1(3) 2_655 2_655
Cl1 C32 C33 C34 -0.5(17) . 2_655
Cl1 C32 C33 C34 179.5(17) 2_655 2_655
C32 C33 C34 C35 1(3) . .
C34 C33 C34 C35 -179(3) 2_655 .
C32 C33 C34 Cl1 0.5(16) . 2_655
C34 C33 C34 Cl1 -179.5(16) 2_655 2_655
C33 C34 C35 Cl1 0(6) . 2_655
C33 C34 C35 C36 0(8) . .
Cl1 C34 C35 C36 0(6) 2_655 .
C34 C35 C36 Cl1 -1(29) . 2_655
Cl1 C35 C36 C37 0(22) 2_655 .
C34 C35 C36 C37 -1(10) . .
C33 C32 C37 C37 180.00(2) . 2_655
Cl1 C32 C37 C37 0(3) . 2_655
Cl1 C32 C37 C37 179(4) 2_655 2_655
C37 C32 C37 C36 -180(6) 2_655 .
C33 C32 C37 C36 0(6) . .
Cl1 C32 C37 C36 180(4) . .
Cl1 C32 C37 C36 0(4) 2_655 .
C37 C32 C37 Cl1 -179(4) 2_655 2_655
C33 C32 C37 Cl1 1(4) . 2_655
Cl1 C32 C37 Cl1 -179.9(8) . 2_655
Cl1 C36 C37 C37 0(34) 2_655 2_655
C35 C36 C37 C37 0(29) . 2_655
Cl1 C36 C37 C32 1(14) 2_655 .
C35 C36 C37 C32 1(7) . .
C35 C36 C37 Cl1 0(8) . 2_655
C37' C32' C33' C34' 0(9) . .
Cl1' C32' C33' C34' 180(5) . .
C37' C32' C33' C35' -42(9) . 2_655
Cl1' C32' C33' C35' 137(6) . 2_655
C32' C33' C34' C34' -25(38) . 2_655
C35' C33' C34' C34' 86(33) 2_655 2_655
C32' C33' C34' C35' -111(8) . 2_655
C32' C33' C34' C35' 1(9) . .
C35' C33' C34' C35' 113(10) 2_655 .
C35' C34' C35' C34' -68(12) 2_655 2_655
C33' C34' C35' C34' -169(9) . 2_655
C34' C34' C35' C36' 168(9) 2_655 .
C35' C34' C35' C36' 100(6) 2_655 .
C33' C34' C35' C36' -1(9) . .
C34' C34' C35' C33' 15(6) 2_655 2_655
C35' C34' C35' C33' -53(9) 2_655 2_655
C33' C34' C35' C33' -154(6) . 2_655
C34' C34' C35' C35' 68(12) 2_655 2_655
C33' C34' C35' C35' -101(9) . 2_655
C34' C35' C36' C37' 30(30) 2_655 .
C34' C35' C36' C37' -1(9) . .
C33' C35' C36' C37' 141(6) 2_655 .
C35' C35' C36' C37' 33(8) 2_655 .
C33' C32' C37' C36' -2(9) . .
Cl1' C32' C37' C36' 179(4) . .
C35' C36' C37' C32' 2(9) . .
C29' C28' C27' C26' 1(5) . .
C31' C28' C27' C26' -179(2) . .
C28' C27' C26' C25 2(3) . .
C26 C25 C26' C27' 75(4) . .
C30 C25 C26' C27' -10(8) . .
C30' C25 C26' C27' -8(9) . .
S1 C25 C26' C27' -176.3(14) . .
C27' C28' C29' C30' 3(12) . .
C31' C28' C29' C30' -177(10) . .
C28' C29' C30' C25 -11(20) . .
C26 C25 C30' C29' -14(17) . .
C30 C25 C30' C29' -174(87) . .
C26' C25 C30' C29' 13(18) . .
S1 C25 C30' C29' 180(9) . .
