#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340687.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_4340687
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            'C74 H64 Br2 Cd N4 O10 S2'
_chemical_formula_weight         1505.63
_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                 107.463(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6004(10)
_cell_length_b                   13.4741(3)
_cell_length_c                   18.3173(8)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    119.99(11)
_cell_measurement_theta_max      26.9270
_cell_measurement_theta_min      3.2330
_cell_volume                     6733.5(4)
_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      119.99(11)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_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            19117
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.6143
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0824
_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)+(0.1094P)²+97.5366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4530
_reflns_number_total             5885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501100p_si_004.cif
_cod_data_source_block           4
_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               4340687
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_group
Br1' Br 0.48211(14) 0.1886(3) 0.7396(3) 0.125(2) Uani 0.423(4) 1 d P 2
Cd1 Cd 0.2500 0.2500 0.5000 0.0235(2) Uani 1 2 d S .
Br1 Br 0.47680(13) -0.2486(2) 0.6593(2) 0.1247(14) Uani 0.577(4) 1 d P 1
N1 N 0.33163(19) 0.2982(4) 0.5289(3) 0.0262(12) Uani 1 1 d . .
N2 N 0.7253(2) 1.0869(4) 1.0087(3) 0.0284(12) Uani 1 1 d . .
O1 O 0.57535(19) 0.5207(4) 0.7182(3) 0.0446(13) Uani 1 1 d . .
O2 O 0.64102(19) 0.5741(3) 0.8673(3) 0.0379(12) Uani 1 1 d . .
O3 O 0.25818(19) 0.2252(4) 0.6278(3) 0.0382(11) Uani 1 1 d . .
O4 O 0.29548(18) 0.3248(3) 0.7397(3) 0.0341(11) Uani 1 1 d . .
O5 O 0.2249(2) 0.2197(4) 0.7333(4) 0.0486(14) Uani 1 1 d . .
S1 S 0.26844(6) 0.23506(12) 0.71078(10) 0.0295(4) Uani 1 1 d . .
C1 C 0.6261(3) 0.5483(6) 0.7339(4) 0.0439(19) Uani 1 1 d . .
H1A H 0.6317 0.5766 0.6885 0.053 Uiso 1 1 calc R .
H1B H 0.6469 0.4905 0.7492 0.053 Uiso 1 1 calc R .
C2 C 0.6375(3) 0.6238(6) 0.7977(4) 0.0411(18) Uani 1 1 d . .
H2A H 0.6682 0.6569 0.8011 0.049 Uiso 1 1 calc R .
H2B H 0.6118 0.6734 0.7876 0.049 Uiso 1 1 calc R .
C3 C 0.3584(2) 0.3252(5) 0.5997(4) 0.0306(15) Uani 1 1 d . .
H3 H 0.3433 0.3257 0.6382 0.037 Uiso 1 1 calc R .
C4 C 0.4068(3) 0.3521(5) 0.6180(4) 0.0383(17) Uani 1 1 d . .
H4 H 0.4233 0.3716 0.6677 0.046 Uiso 1 1 calc R .
C5 C 0.4315(3) 0.3504(6) 0.5631(5) 0.048(2) Uani 1 1 d . .
C6 C 0.4025(3) 0.3244(6) 0.4880(5) 0.047(2) Uani 1 1 d . .
H6 H 0.4163 0.3247 0.4480 0.056 Uiso 1 1 calc R .
C7 C 0.3539(3) 0.2987(5) 0.4744(5) 0.0388(17) Uani 1 1 d . .
H7 H 0.3358 0.2808 0.4250 0.047 Uiso 1 1 calc R .
C8 C 0.5565(3) 0.4591(7) 0.6583(5) 0.054(2) Uani 1 1 d . .
C9 C 0.5068(3) 0.4379(6) 0.6410(5) 0.046(2) Uani 1 1 d . .
H9 H 0.4885 0.4670 0.6696 0.055 Uiso 1 1 calc R .
C10 C 0.4840(3) 0.3736(7) 0.5816(5) 0.058(2) Uani 1 1 d . .
C11 C 0.5129(3) 0.3236(9) 0.5423(7) 0.077(3) Uani 1 1 d . .
H11 H 0.4989 0.2778 0.5041 0.092 Uiso 1 1 calc R .
C12 C 0.5633(4) 0.3451(9) 0.5626(7) 0.083(4) Uani 1 1 d . .
H12 H 0.5825 0.3140 0.5364 0.100 Uiso 1 1 calc R .
C13 C 0.5847(3) 0.4104(9) 0.6197(6) 0.076(3) Uani 1 1 d . .
H13 H 0.6183 0.4224 0.6328 0.091 Uiso 1 1 calc R .
C14 C 0.7386(3) 1.0320(5) 1.0721(4) 0.0342(16) Uani 1 1 d . .
H14 H 0.7561 1.0624 1.1176 0.041 Uiso 1 1 calc R .
C15 C 0.7277(3) 0.9326(5) 1.0737(4) 0.0368(16) Uani 1 1 d . .
H15 H 0.7378 0.8978 1.1196 0.044 Uiso 1 1 calc R .
C16 C 0.7017(2) 0.8837(4) 1.0066(4) 0.0257(13) Uani 1 1 d . .
C17 C 0.6865(3) 0.9426(5) 0.9423(4) 0.0452(19) Uani 1 1 d . .
H17 H 0.6682 0.9146 0.8962 0.054 Uiso 1 1 calc R .
C18 C 0.6981(3) 1.0422(5) 0.9448(4) 0.0433(19) Uani 1 1 d . .
H18 H 0.6866 1.0797 0.9004 0.052 Uiso 1 1 calc R .
C19 C 0.6601(2) 0.6262(5) 0.9333(4) 0.0293(14) Uani 1 1 d . .
C20 C 0.6694(2) 0.7282(5) 0.9351(4) 0.0301(15) Uani 1 1 d . .
H20 H 0.6618 0.7642 0.8897 0.036 Uiso 1 1 calc R .
C21 C 0.6903(2) 0.7763(5) 1.0054(4) 0.0262(14) Uani 1 1 d . .
C22 C 0.7020(3) 0.7203(5) 1.0727(4) 0.0314(15) Uani 1 1 d . .
H22 H 0.7168 0.7507 1.1195 0.038 Uiso 1 1 calc R .
C23 C 0.6916(3) 0.6197(5) 1.0699(4) 0.0320(15) Uani 1 1 d . .
H23 H 0.6990 0.5831 1.1150 0.038 Uiso 1 1 calc R .
C24 C 0.6703(2) 0.5732(5) 1.0003(4) 0.0295(14) Uani 1 1 d . .
H24 H 0.6630 0.5058 0.9990 0.035 Uiso 1 1 calc R .
C25 C 0.3079(3) 0.1333(5) 0.7486(4) 0.0342(16) Uani 1 1 d . .
C26 C 0.3567(3) 0.1464(6) 0.7799(6) 0.061(3) Uani 1 1 d . .
H26 H 0.3702 0.2095 0.7822 0.073 Uiso 1 1 calc R .
C27 C 0.3857(4) 0.0670(8) 0.8079(8) 0.088(4) Uani 1 1 d . .
H27 H 0.4188 0.0768 0.8331 0.106 Uiso 1 1 calc R .
C28 C 0.3663(4) -0.0316(7) 0.7990(7) 0.076(3) Uani 1 1 d . .
C29 C 0.3184(4) -0.0418(6) 0.7690(5) 0.054(2) Uani 1 1 d . .
H29 H 0.3044 -0.1046 0.7649 0.065 Uiso 1 1 calc R .
C30 C 0.2893(3) 0.0391(6) 0.7440(5) 0.050(2) Uani 1 1 d . .
H30 H 0.2557 0.0299 0.7230 0.060 Uiso 1 1 calc R .
C31 C 0.3982(6) -0.1212(9) 0.8270(10) 0.127(6) Uani 1 1 d . .
H31A H 0.3780 -0.1783 0.8258 0.191 Uiso 1 1 calc R .
H31B H 0.4186 -0.1099 0.8784 0.191 Uiso 1 1 calc R .
H31C H 0.4185 -0.1325 0.7944 0.191 Uiso 1 1 calc R .
C32 C 0.4555(13) -0.123(3) 0.618(3) 0.112(13) Uani 0.577(4) 1 d P 1
C33 C 0.4735(16) -0.038(3) 0.659(3) 0.128(13) Uani 0.577(4) 1 d P 1
H33 H 0.4964 -0.0420 0.7073 0.153 Uiso 0.577(4) 1 calc PR 1
C34 C 0.4567(19) 0.056(4) 0.627(4) 0.102(17) Uani 0.577(4) 1 d P 1
H34 H 0.4622 0.1126 0.6572 0.123 Uiso 0.577(4) 1 calc PR 1
C35 C 0.4321(12) 0.059(3) 0.552(3) 0.113(10) Uani 0.577(4) 1 d P 1
H35 H 0.4260 0.1215 0.5286 0.136 Uiso 0.577(4) 1 calc PR 1
C36 C 0.4156(14) -0.022(3) 0.507(2) 0.127(12) Uani 0.577(4) 1 d P 1
H36 H 0.3957 -0.0173 0.4565 0.153 Uiso 0.577(4) 1 calc PR 1
C37 C 0.4307(13) -0.112(3) 0.542(3) 0.123(12) Uani 0.577(4) 1 d P 1
H37 H 0.4235 -0.1695 0.5123 0.148 Uiso 0.577(4) 1 calc PR 1
C32' C 0.469(3) 0.091(6) 0.661(6) 0.12(3) Uani 0.423(4) 1 d P 2
C33' C 0.4788(15) 0.113(4) 0.593(3) 0.126(14) Uani 0.423(4) 1 d P 2
H33' H 0.4918 0.1749 0.5867 0.151 Uiso 0.423(4) 1 calc PR 2
C34' C 0.4695(15) 0.044(4) 0.535(3) 0.129(15) Uani 0.423(4) 1 d P 2
H34' H 0.4763 0.0578 0.4895 0.155 Uiso 0.423(4) 1 calc PR 2
C35' C 0.4500(18) -0.048(5) 0.546(4) 0.124(16) Uani 0.423(4) 1 d P 2
H35' H 0.4434 -0.0944 0.5065 0.149 Uiso 0.423(4) 1 calc PR 2
C36' C 0.440(2) -0.070(5) 0.613(5) 0.13(2) Uani 0.423(4) 1 d P 2
H36' H 0.4273 -0.1315 0.6194 0.150 Uiso 0.423(4) 1 calc PR 2
C37' C 0.449(2) 0.000(4) 0.671(4) 0.126(17) Uani 0.423(4) 1 d P 2
H37' H 0.4424 -0.0135 0.7163 0.151 Uiso 0.423(4) 1 calc PR 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'
Br Br -0.2901 2.4595 '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
Br1' Br1' C32' 104(3) 2_656 .
Br1' Br1' C32' 52(2) 2_656 2_656
C32' Br1' C32' 98(6) . 2_656
O3 Cd1 O3 180.00(5) . 7_556
O3 Cd1 N1 91.17(19) . .
O3 Cd1 N1 88.83(19) 7_556 .
O3 Cd1 N1 88.83(19) . 7_556
O3 Cd1 N1 91.17(19) 7_556 7_556
N1 Cd1 N1 180.0 . 7_556
O3 Cd1 N2 90.45(18) . 8_465
O3 Cd1 N2 89.55(18) 7_556 8_465
N1 Cd1 N2 91.49(18) . 8_465
N1 Cd1 N2 88.51(18) 7_556 8_465
O3 Cd1 N2 89.55(18) . 2_646
O3 Cd1 N2 90.45(18) 7_556 2_646
N1 Cd1 N2 88.51(18) . 2_646
N1 Cd1 N2 91.49(18) 7_556 2_646
N2 Cd1 N2 180.000(1) 8_465 2_646
C7 N1 C3 117.3(6) . .
C7 N1 Cd1 120.2(4) . .
C3 N1 Cd1 122.5(4) . .
C14 N2 C18 116.8(6) . .
C14 N2 Cd1 124.8(4) . 2_666
C18 N2 Cd1 118.3(4) . 2_666
C8 O1 C1 117.0(6) . .
C19 O2 C2 117.2(5) . .
S1 O3 Cd1 165.4(3) . .
O5 S1 O4 115.4(3) . .
O5 S1 O3 111.3(3) . .
O4 S1 O3 112.0(3) . .
O5 S1 C25 106.2(3) . .
O4 S1 C25 107.1(3) . .
O3 S1 C25 103.9(3) . .
O1 C1 C2 107.4(6) . .
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 108.6(6) . .
O2 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
O2 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
N1 C3 C4 123.2(6) . .
N1 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C3 C4 C5 120.9(7) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 115.5(7) . .
C4 C5 C10 122.4(7) . .
C6 C5 C10 122.1(7) . .
C7 C6 C5 119.8(7) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N1 C7 C6 123.2(7) . .
N1 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
O1 C8 C13 123.4(7) . .
O1 C8 C9 116.3(7) . .
C13 C8 C9 119.9(7) . .
C8 C9 C10 120.9(7) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C11 119.0(7) . .
C9 C10 C5 121.2(7) . .
C11 C10 C5 119.6(7) . .
C12 C11 C10 118.5(9) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C13 C12 C11 121.5(9) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C8 120.0(9) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
N2 C14 C15 123.5(6) . .
N2 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 120.3(6) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 115.4(6) . .
C17 C16 C21 122.6(6) . .
C15 C16 C21 122.0(6) . .
C16 C17 C18 121.4(7) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
N2 C18 C17 122.5(7) . .
N2 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
O2 C19 C24 116.5(6) . .
O2 C19 C20 123.3(6) . .
C24 C19 C20 120.2(6) . .
C19 C20 C21 120.0(6) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 118.9(6) . .
C22 C21 C16 121.4(6) . .
C20 C21 C16 119.7(6) . .
C23 C22 C21 120.2(7) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.4(6) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 120.2(6) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C30 118.6(7) . .
C26 C25 S1 121.2(6) . .
C30 C25 S1 120.2(6) . .
C25 C26 C27 119.7(8) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C28 121.0(10) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 117.6(9) . .
C29 C28 C31 120.3(10) . .
C27 C28 C31 122.0(11) . .
C28 C29 C30 120.5(8) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C25 122.3(8) . .
C29 C30 H30 118.8 . .
C25 C30 H30 118.8 . .
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(4) . .
C37 C32 Br1 121(4) . .
C33 C32 Br1 120(4) . .
C32 C33 C34 119(5) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C35 C34 C33 118(5) . .
C35 C34 H34 121.1 . .
C33 C34 H34 121.1 . .
C34 C35 C36 124(4) . .
C34 C35 H35 117.9 . .
C36 C35 H35 117.9 . .
C35 C36 C37 115(4) . .
C35 C36 H36 122.5 . .
C37 C36 H36 122.5 . .
C32 C37 C36 124(5) . .
C32 C37 H37 117.9 . .
C36 C37 H37 117.9 . .
C37' C32' C33' 121(7) . .
C37' C32' Br1' 120(7) . .
C33' C32' Br1' 119(6) . .
C37' C32' Br1' 124(7) . 2_656
C33' C32' Br1' 110(5) . 2_656
Br1' C32' Br1' 23.9(11) . 2_656
C34' C33' C32' 120(5) . .
C34' C33' H33' 120.1 . .
C32' C33' H33' 120.1 . .
C33' C34' C35' 119(5) . .
C33' C34' H34' 120.4 . .
C35' C34' H34' 120.4 . .
C36' C35' C34' 121(7) . .
C36' C35' H35' 119.5 . .
C34' C35' H35' 119.5 . .
C35' C36' C37' 120(6) . .
C35' C36' H36' 120.2 . .
C37' C36' H36' 120.2 . .
C32' C37' C36' 119(6) . .
C32' C37' H37' 120.3 . .
C36' C37' H37' 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1' Br1' 0.979(8) 2_656
Br1' C32' 1.91(7) .
Br1' C32' 2.34(8) 2_656
Cd1 O3 2.306(5) .
Cd1 O3 2.306(5) 7_556
Cd1 N1 2.326(5) .
Cd1 N1 2.326(5) 7_556
Cd1 N2 2.328(5) 8_465
Cd1 N2 2.328(5) 2_646
Br1 C32 1.88(4) .
N1 C7 1.335(9) .
N1 C3 1.342(9) .
N2 C14 1.332(8) .
N2 C18 1.338(9) .
N2 Cd1 2.328(5) 2_666
O1 C8 1.352(9) .
O1 C1 1.440(9) .
O2 C19 1.362(8) .
O2 C2 1.418(9) .
O3 S1 1.465(5) .
O4 S1 1.447(5) .
O5 S1 1.440(5) .
S1 C25 1.778(7) .
C1 C2 1.509(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.373(9) .
C3 H3 0.9300 .
C4 C5 1.390(11) .
C4 H4 0.9300 .
C5 C6 1.421(11) .
C5 C10 1.472(11) .
C6 C7 1.383(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.388(12) .
C8 C9 1.389(11) .
C9 C10 1.391(11) .
C9 H9 0.9300 .
C10 C11 1.419(12) .
C11 C12 1.406(13) .
C11 H11 0.9300 .
C12 C13 1.365(13) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.377(9) .
C14 H14 0.9300 .
C15 C16 1.396(9) .
C15 H15 0.9300 .
C16 C17 1.378(10) .
C16 C21 1.482(8) .
C17 C18 1.380(10) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.372(9) .
C19 C20 1.399(9) .
C20 C21 1.405(10) .
C20 H20 0.9300 .
C21 C22 1.398(10) .
C22 C23 1.385(9) .
C22 H22 0.9300 .
C23 C24 1.387(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.352(11) .
C25 C30 1.369(10) .
C26 C27 1.358(13) .
C26 H26 0.9300 .
C27 C28 1.430(15) .
C27 H27 0.9300 .
C28 C29 1.322(14) .
C28 C31 1.508(15) .
C29 C30 1.363(12) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C37 1.36(6) .
C32 C33 1.39(8) .
C33 C34 1.41(7) .
C33 H33 0.9300 .
C34 C35 1.35(7) .
C34 H34 0.9300 .
C35 C36 1.37(5) .
C35 H35 0.9300 .
C36 C37 1.39(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C32' C37' 1.38(10) .
C32' C33' 1.38(11) .
C32' Br1' 2.34(8) 2_656
C33' C34' 1.38(6) .
C33' H33' 0.9300 .
C34' C35' 1.39(7) .
C34' H34' 0.9300 .
C35' C36' 1.38(8) .
C35' H35' 0.9300 .
C36' C37' 1.39(10) .
C36' H36' 0.9300 .
C37' H37' 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 C7 162.3(5) . .
O3 Cd1 N1 C7 -17.7(5) 7_556 .
N1 Cd1 N1 C7 73(100) 7_556 .
N2 Cd1 N1 C7 -107.3(5) 8_465 .
N2 Cd1 N1 C7 72.7(5) 2_646 .
O3 Cd1 N1 C3 -17.0(5) . .
O3 Cd1 N1 C3 163.0(5) 7_556 .
N1 Cd1 N1 C3 -106(100) 7_556 .
N2 Cd1 N1 C3 73.5(5) 8_465 .
N2 Cd1 N1 C3 -106.5(5) 2_646 .
O3 Cd1 O3 S1 99(100) 7_556 .
N1 Cd1 O3 S1 51.8(13) . .
N1 Cd1 O3 S1 -128.2(13) 7_556 .
N2 Cd1 O3 S1 -39.7(13) 8_465 .
N2 Cd1 O3 S1 140.3(13) 2_646 .
Cd1 O3 S1 O5 122.8(13) . .
Cd1 O3 S1 O4 -8.0(14) . .
Cd1 O3 S1 C25 -123.2(13) . .
C8 O1 C1 C2 175.0(7) . .
C19 O2 C2 C1 168.0(6) . .
O1 C1 C2 O2 74.4(8) . .
C7 N1 C3 C4 -0.5(10) . .
Cd1 N1 C3 C4 178.7(5) . .
N1 C3 C4 C5 -1.5(12) . .
C3 C4 C5 C6 3.1(12) . .
C3 C4 C5 C10 -176.7(8) . .
C4 C5 C6 C7 -2.9(12) . .
C10 C5 C6 C7 176.9(8) . .
C3 N1 C7 C6 0.7(11) . .
Cd1 N1 C7 C6 -178.6(6) . .
C5 C6 C7 N1 1.1(12) . .
C1 O1 C8 C13 10.0(14) . .
C1 O1 C8 C9 -176.2(8) . .
O1 C8 C9 C10 -178.6(9) . .
C13 C8 C9 C10 -4.6(16) . .
C8 C9 C10 C11 4.8(16) . .
C8 C9 C10 C5 179.7(10) . .
C4 C5 C10 C9 -28.8(15) . .
C6 C5 C10 C9 151.5(9) . .
C4 C5 C10 C11 146.1(10) . .
C6 C5 C10 C11 -33.7(15) . .
C9 C10 C11 C12 -3.2(18) . .
C5 C10 C11 C12 -178.2(11) . .
C10 C11 C12 C13 2(2) . .
C11 C12 C13 C8 -1(2) . .
O1 C8 C13 C12 176.4(11) . .
C9 C8 C13 C12 2.8(18) . .
C18 N2 C14 C15 3.0(11) . .
Cd1 N2 C14 C15 -172.8(6) 2_666 .
N2 C14 C15 C16 0.4(12) . .
C14 C15 C16 C17 -2.9(11) . .
C14 C15 C16 C21 178.5(7) . .
C15 C16 C17 C18 2.0(11) . .
C21 C16 C17 C18 -179.3(7) . .
C14 N2 C18 C17 -3.9(12) . .
Cd1 N2 C18 C17 172.1(7) 2_666 .
C16 C17 C18 N2 1.4(13) . .
C2 O2 C19 C24 -170.2(6) . .
C2 O2 C19 C20 9.5(10) . .
O2 C19 C20 C21 -178.3(6) . .
C24 C19 C20 C21 1.4(10) . .
C19 C20 C21 C22 0.8(10) . .
C19 C20 C21 C16 177.9(6) . .
C17 C16 C21 C22 -173.8(7) . .
C15 C16 C21 C22 4.8(10) . .
C17 C16 C21 C20 9.2(10) . .
C15 C16 C21 C20 -172.2(6) . .
C20 C21 C22 C23 -2.0(10) . .
C16 C21 C22 C23 -179.0(6) . .
C21 C22 C23 C24 1.1(10) . .
O2 C19 C24 C23 177.4(6) . .
C20 C19 C24 C23 -2.3(10) . .
C22 C23 C24 C19 1.0(10) . .
O5 S1 C25 C26 -139.6(7) . .
O4 S1 C25 C26 -15.7(8) . .
O3 S1 C25 C26 103.0(8) . .
O5 S1 C25 C30 42.9(7) . .
O4 S1 C25 C30 166.7(6) . .
O3 S1 C25 C30 -74.6(7) . .
C30 C25 C26 C27 -2.0(15) . .
S1 C25 C26 C27 -179.6(9) . .
C25 C26 C27 C28 5(2) . .
C26 C27 C28 C29 -6(2) . .
C26 C27 C28 C31 177.6(14) . .
C27 C28 C29 C30 3.3(17) . .
C31 C28 C29 C30 179.7(12) . .
C28 C29 C30 C25 -0.1(15) . .
C26 C25 C30 C29 -0.7(13) . .
S1 C25 C30 C29 177.0(7) . .
C37 C32 C33 C34 14(6) . .
Br1 C32 C33 C34 -179(3) . .
C32 C33 C34 C35 -14(6) . .
C33 C34 C35 C36 11(5) . .
C34 C35 C36 C37 -7(5) . .
C33 C32 C37 C36 -11(6) . .
Br1 C32 C37 C36 -177(3) . .
C35 C36 C37 C32 7(5) . .
Br1' Br1' C32' C37' 107(7) 2_656 .
C32' Br1' C32' C37' 54(6) 2_656 .
Br1' Br1' C32' C33' -73(7) 2_656 .
C32' Br1' C32' C33' -126(8) 2_656 .
C32' Br1' C32' Br1' -53(2) 2_656 2_656
C37' C32' C33' C34' 0(11) . .
Br1' C32' C33' C34' 180(4) . .
Br1' C32' C33' C34' 155(4) 2_656 .
C32' C33' C34' C35' 0(8) . .
C33' C34' C35' C36' 0(8) . .
C34' C35' C36' C37' 1(10) . .
C33' C32' C37' C36' 1(12) . .
Br1' C32' C37' C36' -180(6) . .
Br1' C32' C37' C36' -152(6) 2_656 .
C35' C36' C37' C32' -1(11) . .
