#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:55:09 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171152 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037043.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_7037043
loop_
_publ_author_name
'Parshamoni, Srinivasulu'
'Telangae, Jyothi'
'Konar, Sanjit'
_publ_section_title
;
 Regulation of the pore size by shifting the coordination sites of ligands
 in two MOFs: enhancement of CO2 uptake and selective sensing of
 nitrobenzene.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20926
_journal_page_last               20935
_journal_paper_doi               10.1039/c5dt01976a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H36 Cd2 N8 O12 S2'
_chemical_formula_sum            'C52 H36 Cd2 N8 O12 S2'
_chemical_formula_weight         1253.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-23
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-10-24 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0805(4)
_cell_length_b                   25.5412(9)
_cell_length_c                   19.3453(7)
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.18
_cell_volume                     6250.5(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         1.349
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9121.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7095
_reflns_number_total             11163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01976a2.cif
_cod_data_source_block           compoind_2_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 7037043--7037044.cif.
;
_cod_database_code               7037043
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C3(H3), C21(H21), C2(H2), C28(H28), C27(H27), C6(H6),
 C12(H12), C17(H17), C10(H10), C29(H29), C11(H11), C22(H22), C9(H9), C30(H30),
 C5(H5), C13(H13), C18(H18), C15(H15), C14(H14), C46(H46), C39(H39), C41(H41),
 C42(H42), C43(H43), C36(H36), C35(H35), C37(H37), C44(H44), C40(H40), C49(H49),
  C47(H47), C50(H50), C51(H51), C52(H52)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.60877(2) 1.04972(2) 0.79348(2) 0.02577(8) Uani 1 1 d .
Cd2 Cd 0.55517(2) 0.94495(2) 0.63009(2) 0.02555(8) Uani 1 1 d .
S3 S 1.09426(7) 0.80532(4) 0.83265(5) 0.0306(2) Uani 1 1 d .
S4 S 0.04900(7) 1.18734(4) 0.57170(6) 0.0353(3) Uani 1 1 d .
C20 C 0.3355(3) 1.08080(13) 0.61669(18) 0.0241(9) Uani 1 1 d .
C4 C 0.9873(3) 0.84866(13) 0.82190(19) 0.0252(9) Uani 1 1 d .
C32 C 0.5731(3) 0.81665(14) 0.49652(19) 0.0255(9) Uani 1 1 d .
C19 C 0.4302(3) 1.04488(15) 0.63255(19) 0.0253(9) Uani 1 1 d .
C34 C 0.5773(3) 1.17926(14) 0.92382(19) 0.0261(9) Uani 1 1 d .
C33 C 0.5840(3) 1.13371(15) 0.8751(2) 0.0294(9) Uani 1 1 d .
C25 C 0.2513(3) 1.07143(14) 0.55871(19) 0.0319(10) Uani 1 1 d .
H25 H 0.2522 1.0423 0.5300 0.038 Uiso 1 1 calc R
C7 C 0.7325(3) 0.95651(16) 0.7956(2) 0.0328(10) Uani 1 1 d .
C1 C 0.8214(3) 0.91767(14) 0.80483(19) 0.0283(9) Uani 1 1 d .
C24 C 0.1654(3) 1.10510(14) 0.5430(2) 0.0327(10) Uani 1 1 d .
H24 H 0.1096 1.0992 0.5031 0.039 Uiso 1 1 calc R
C3 C 0.9979(3) 0.89167(14) 0.8663(2) 0.0366(10) Uani 1 1 d .
H3 H 1.0601 0.8972 0.9015 0.044 Uiso 1 1 calc R
C26 C 0.0632(3) 1.23845(13) 0.51342(19) 0.0244(9) Uani 1 1 d .
C21 C 0.3328(3) 1.12381(14) 0.65928(19) 0.0327(10) Uani 1 1 d .
H21 H 0.3897 1.1305 0.6982 0.039 Uiso 1 1 calc R
C2 C 0.9144(3) 0.92659(14) 0.8576(2) 0.0365(10) Uani 1 1 d .
H2 H 0.9204 0.9559 0.8870 0.044 Uiso 1 1 calc R
C8 C 1.0809(3) 0.76037(13) 0.89861(19) 0.0249(9) Uani 1 1 d .
C23 C 0.1631(3) 1.14730(13) 0.58664(19) 0.0253(9) Uani 1 1 d .
C28 C 0.1102(3) 1.32640(14) 0.4972(2) 0.0340(10) Uani 1 1 d .
H28 H 0.1378 1.3583 0.5166 0.041 Uiso 1 1 calc R
C27 C 0.1028(3) 1.28587(14) 0.5416(2) 0.0336(10) Uani 1 1 d .
H27 H 0.1245 1.2903 0.5909 0.040 Uiso 1 1 calc R
C6 C 0.8130(3) 0.87467(14) 0.76082(19) 0.0323(10) Uani 1 1 d .
H6 H 0.7512 0.8690 0.7253 0.039 Uiso 1 1 calc R
C12 C 1.0151(3) 0.71885(15) 0.8786(2) 0.0408(11) Uani 1 1 d .
H12 H 0.9736 0.7164 0.8319 0.049 Uiso 1 1 calc R
C17 C 0.8343(3) 1.08664(15) 0.76078(18) 0.0345(10) Uani 1 1 d .
H17 H 0.8588 1.0545 0.7808 0.041 Uiso 1 1 calc R
C16 C 0.9051(3) 1.11979(17) 0.7393(2) 0.0401(11) Uani 1 1 d .
C10 C 1.1366(3) 0.72598(16) 1.0169(2) 0.0433(11) Uani 1 1 d .
H10 H 1.1776 0.7287 1.0637 0.052 Uiso 1 1 calc R
C31 C 0.5725(3) 0.86110(15) 0.5474(2) 0.0300(9) Uani 1 1 d .
C29 C 0.0357(3) 1.27317(16) 0.3956(2) 0.0442(11) Uani 1 1 d .
H29 H 0.0115 1.2692 0.3463 0.053 Uiso 1 1 calc R
C11 C 1.0097(3) 0.68036(15) 0.9277(2) 0.0399(11) Uani 1 1 d .
H11 H 0.9634 0.6524 0.9143 0.048 Uiso 1 1 calc R
C22 C 0.2466(3) 1.15704(14) 0.64485(19) 0.0320(10) Uani 1 1 d .
H22 H 0.2450 1.1857 0.6742 0.038 Uiso 1 1 calc R
C9 C 1.1402(3) 0.76554(15) 0.9676(2) 0.0427(11) Uani 1 1 d .
H9 H 1.1824 0.7950 0.9816 0.051 Uiso 1 1 calc R
C30 C 0.0301(3) 1.23145(16) 0.4402(2) 0.0469(11) Uani 1 1 d .
H30 H 0.0044 1.1992 0.4212 0.056 Uiso 1 1 calc R
C5 C 0.8956(3) 0.84006(14) 0.76913(19) 0.0331(10) Uani 1 1 d .
H5 H 0.8898 0.8110 0.7394 0.040 Uiso 1 1 calc R
C13 C 0.7005(3) 1.14546(17) 0.7255(2) 0.0510(12) Uani 1 1 d .
H13 H 0.6303 1.1548 0.7206 0.061 Uiso 1 1 calc R
C18 C 1.0161(3) 1.10393(18) 0.7482(2) 0.0447(12) Uani 1 1 d .
H18 H 1.0648 1.1279 0.7395 0.054 Uiso 1 1 calc R
C15 C 0.8693(3) 1.16745(18) 0.7114(2) 0.0595(14) Uani 1 1 d .
H15 H 0.9151 1.1910 0.6983 0.071 Uiso 1 1 calc R
C14 C 0.7649(3) 1.18021(19) 0.7030(3) 0.0718(16) Uani 1 1 d .
H14 H 0.7384 1.2119 0.6824 0.086 Uiso 1 1 calc R
O6 O 0.51182(18) 1.05925(9) 0.67820(12) 0.0354(6) Uani 1 1 d .
O4 O 0.6474(2) 1.09721(9) 0.90086(13) 0.0391(7) Uani 1 1 d .
O5 O 0.42264(17) 1.00267(9) 0.59843(13) 0.0331(6) Uani 1 1 d .
O7 O 0.65216(19) 0.95146(10) 0.74515(13) 0.0431(7) Uani 1 1 d .
O10 O 0.50982(19) 0.89826(9) 0.52532(12) 0.0360(7) Uani 1 1 d .
O9 O 0.63378(19) 0.86000(9) 0.60905(13) 0.0354(7) Uani 1 1 d .
O3 O 0.52722(19) 1.13316(9) 0.81272(13) 0.0385(7) Uani 1 1 d .
O0AA O 1.08130(19) 0.77663(9) 0.76634(12) 0.0382(7) Uani 1 1 d .
O8 O 0.74388(18) 0.99350(10) 0.84024(14) 0.0433(7) Uani 1 1 d .
O1AA O 1.19060(17) 0.83419(9) 0.85944(13) 0.0349(7) Uani 1 1 d .
N4 N 0.4732(2) 1.00029(11) 0.81581(15) 0.0292(8) Uani 1 1 d .
N3 N 0.7330(2) 1.09888(12) 0.75396(15) 0.0348(8) Uani 1 1 d .
N2 N 0.6928(2) 0.99059(11) 0.60271(14) 0.0244(7) Uani 1 1 d .
N1 N 0.4390(2) 0.89203(12) 0.67501(15) 0.0313(8) Uani 1 1 d .
N6 N 1.1545(2) 1.04999(14) 0.77427(18) 0.0462(9) Uani 1 1 d .
N5 N 1.0449(2) 1.05813(14) 0.76738(19) 0.0492(10) Uani 1 1 d .
C46 C 0.3735(3) 1.01645(14) 0.80137(19) 0.0319(10) Uani 1 1 d .
H46 H 0.3582 1.0499 0.7828 0.038 Uiso 1 1 calc R
C39 C 0.7931(3) 0.97448(14) 0.61835(18) 0.0274(9) Uani 1 1 d .
H39 H 0.8097 0.9425 0.6416 0.033 Uiso 1 1 calc R
C41 C 0.4053(3) 0.81161(16) 0.7282(2) 0.0470(12) Uani 1 1 d .
H41 H 0.4314 0.7805 0.7510 0.056 Uiso 1 1 calc R
C42 C 0.3364(3) 0.90340(14) 0.66220(18) 0.0310(9) Uani 1 1 d .
H42 H 0.3127 0.9349 0.6396 0.037 Uiso 1 1 calc R
C43 C 0.4948(3) 0.95192(16) 0.84253(19) 0.0373(10) Uani 1 1 d .
H43 H 0.5643 0.9401 0.8525 0.045 Uiso 1 1 calc R
C38 C 0.8742(3) 1.00311(14) 0.60164(19) 0.0275(9) Uani 1 1 d .
C36 C 0.7453(3) 1.06791(15) 0.5515(2) 0.0379(10) Uani 1 1 d .
H36 H 0.7265 1.0998 0.5286 0.045 Uiso 1 1 calc R
C35 C 0.6707(3) 1.03688(14) 0.56962(18) 0.0301(9) Uani 1 1 d .
H35 H 0.6010 1.0485 0.5583 0.036 Uiso 1 1 calc R
C37 C 0.8484(3) 1.05101(15) 0.5680(2) 0.0390(10) Uani 1 1 d .
H37 H 0.9005 1.0716 0.5566 0.047 Uiso 1 1 calc R
C45 C 0.2909(3) 0.98622(15) 0.8125(2) 0.0392(11) Uani 1 1 d .
C44 C 0.4187(3) 0.91915(16) 0.8558(2) 0.0447(11) Uani 1 1 d .
H44 H 0.4362 0.8859 0.8747 0.054 Uiso 1 1 calc R
C40 C 0.4717(3) 0.84685(16) 0.7081(2) 0.0399(11) Uani 1 1 d .
H40 H 0.5433 0.8388 0.7180 0.048 Uiso 1 1 calc R
O11 O 0.04847(19) 1.21134(9) 0.63924(14) 0.0420(7) Uani 1 1 d .
O12 O -0.03945(19) 1.15604(9) 0.53477(15) 0.0513(8) Uani 1 1 d .
C48 C 0.2629(3) 0.87034(15) 0.68097(19) 0.0314(10) Uani 1 1 d .
C49 C 0.1504(3) 0.88548(16) 0.6677(2) 0.0356(10) Uani 1 1 d .
H49 H 0.1016 0.8618 0.6772 0.043 Uiso 1 1 calc R
C47 C 0.2991(3) 0.82347(15) 0.7138(2) 0.0404(11) Uani 1 1 d .
H47 H 0.2522 0.8001 0.7261 0.048 Uiso 1 1 calc R
N7 N 0.1203(2) 0.93055(13) 0.64355(17) 0.0391(9) Uani 1 1 d .
C50 C 0.9837(3) 0.98431(16) 0.61605(19) 0.0343(10) Uani 1 1 d .
H50 H 1.0360 1.0077 0.6114 0.041 Uiso 1 1 calc R
N8 N 1.0104(2) 0.93740(12) 0.63469(16) 0.0363(8) Uani 1 1 d .
C51 C 1.1814(3) 1.00496(18) 0.7985(2) 0.0482(12) Uani 1 1 d .
H51 H 1.1302 0.9828 0.8078 0.058 Uiso 1 1 calc R
C52 C 0.3149(3) 0.93677(15) 0.8404(2) 0.0455(11) Uani 1 1 d .
H52 H 0.2619 0.9154 0.8490 0.055 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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'
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
O6 Cd1 O4 138.70(8) . .
O6 Cd1 O3 84.29(8) . .
O6 Cd1 N4 88.79(10) . .
O6 Cd1 N3 83.25(9) . .
O4 Cd1 O3 54.61(8) . .
O8 Cd1 O6 129.63(9) . .
O8 Cd1 O4 90.20(9) . .
O8 Cd1 O3 144.14(9) . .
O8 Cd1 N4 97.85(10) . .
O8 Cd1 N3 86.25(10) . .
N4 Cd1 O4 96.88(9) . .
N4 Cd1 O3 93.57(9) . .
N4 Cd1 N3 171.92(10) . .
N3 Cd1 O4 90.04(9) . .
N3 Cd1 O3 87.02(9) . .
O5 Cd2 O7 114.87(9) . .
O5 Cd2 O10 95.30(9) . .
O5 Cd2 O9 148.88(9) . .
O5 Cd2 N2 101.45(9) . .
O5 Cd2 N1 87.22(9) . .
O7 Cd2 O10 149.10(9) . .
O7 Cd2 O9 94.21(8) . .
O7 Cd2 N2 85.09(9) . .
O7 Cd2 N1 86.13(10) . .
O10 Cd2 O9 54.91(8) . .
O10 Cd2 N2 95.79(9) . .
O10 Cd2 N1 88.95(9) . .
N2 Cd2 O9 91.38(9) . .
N2 Cd2 N1 169.65(10) . .
N1 Cd2 O9 83.80(9) . .
C4 S3 C8 105.94(16) . .
O0AA S3 C4 107.70(17) . .
O0AA S3 C8 107.55(16) . .
O1AA S3 C4 108.57(16) . .
O1AA S3 C8 108.25(16) . .
O1AA S3 O0AA 118.20(15) . .
C26 S4 C23 108.06(15) . .
O11 S4 C26 106.82(16) . .
O11 S4 C23 107.16(17) . .
O12 S4 C26 107.21(17) . .
O12 S4 C23 107.34(16) . .
O12 S4 O11 119.79(16) . .
C25 C20 C19 120.3(3) . .
C25 C20 C21 119.2(3) . .
C21 C20 C19 120.5(3) . .
C3 C4 S3 118.6(3) . .
C3 C4 C5 121.2(3) . .
C5 C4 S3 120.3(3) . .
C10 C32 C31 121.1(4) 4_575 .
C10 C32 C11 119.6(3) 4_575 4_575
C11 C32 C31 119.2(3) 4_575 .
O6 C19 C20 118.2(3) . .
O6 C19 O5 124.1(3) . .
O5 C19 C20 117.7(3) . .
C28 C34 C33 120.4(3) 4_686 .
C28 C34 C29 119.0(3) 4_686 4_686
C29 C34 C33 120.5(3) 4_686 .
C34 C33 Cd1 176.1(3) . .
O4 C33 Cd1 59.03(19) . .
O4 C33 C34 117.3(4) . .
O3 C33 Cd1 63.90(19) . .
O3 C33 C34 119.8(3) . .
O3 C33 O4 122.9(4) . .
C20 C25 H25 119.8 . .
C20 C25 C24 120.4(3) . .
C24 C25 H25 119.8 . .
O7 C7 C1 119.8(4) . .
O7 C7 O8 122.8(4) . .
O8 C7 C1 117.4(4) . .
C2 C1 C7 118.9(3) . .
C6 C1 C7 121.0(3) . .
C6 C1 C2 120.0(3) . .
C25 C24 H24 120.2 . .
C23 C24 C25 119.7(3) . .
C23 C24 H24 120.2 . .
C4 C3 H3 120.4 . .
C4 C3 C2 119.1(4) . .
C2 C3 H3 120.4 . .
C27 C26 S4 119.2(3) . .
C27 C26 C30 120.6(3) . .
C30 C26 S4 120.1(3) . .
C20 C21 H21 119.6 . .
C20 C21 C22 120.8(3) . .
C22 C21 H21 119.6 . .
C1 C2 H2 120.1 . .
C3 C2 C1 119.8(4) . .
C3 C2 H2 120.1 . .
C12 C8 S3 118.4(3) . .
C12 C8 C9 120.9(3) . .
C9 C8 S3 120.6(3) . .
C24 C23 S4 120.1(3) . .
C24 C23 C22 120.5(3) . .
C22 C23 S4 119.3(3) . .
C34 C28 H28 119.5 4_585 .
C27 C28 C34 120.9(4) . 4_585
C27 C28 H28 119.5 . .
C26 C27 H27 120.0 . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.0 . .
C1 C6 H6 119.8 . .
C5 C6 C1 120.3(4) . .
C5 C6 H6 119.8 . .
C8 C12 H12 120.0 . .
C8 C12 C11 120.0(4) . .
C11 C12 H12 120.0 . .
C16 C17 H17 118.4 . .
N3 C17 H17 118.4 . .
N3 C17 C16 123.1(4) . .
C17 C16 C18 120.5(4) . .
C15 C16 C17 118.1(4) . .
C15 C16 C18 121.3(4) . .
C32 C10 H10 119.9 4_676 .
C32 C10 C9 120.2(4) 4_676 .
C9 C10 H10 119.9 . .
C32 C31 Cd2 174.6(3) . .
O10 C31 Cd2 57.31(19) . .
O10 C31 C32 117.3(4) . .
O10 C31 O9 123.0(4) . .
O9 C31 Cd2 65.66(19) . .
O9 C31 C32 119.7(3) . .
C34 C29 H29 119.8 4_585 .
C34 C29 C30 120.4(4) 4_585 .
C30 C29 H29 119.8 . .
C32 C11 H11 120.0 4_676 .
C12 C11 C32 120.1(4) . 4_676
C12 C11 H11 120.0 . .
C21 C22 H22 120.3 . .
C23 C22 C21 119.4(3) . .
C23 C22 H22 120.3 . .
C8 C9 C10 119.1(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C26 C30 C29 119.1(4) . .
C26 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C4 C5 H5 120.2 . .
C6 C5 C4 119.6(3) . .
C6 C5 H5 120.2 . .
C14 C13 H13 118.3 . .
N3 C13 H13 118.3 . .
N3 C13 C14 123.5(4) . .
C16 C18 H18 119.9 . .
N5 C18 C16 120.2(4) . .
N5 C18 H18 119.9 . .
C16 C15 H15 120.3 . .
C16 C15 C14 119.3(4) . .
C14 C15 H15 120.3 . .
C13 C14 C15 118.9(4) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C19 O6 Cd1 145.0(2) . .
C33 O4 Cd1 93.5(2) . .
C19 O5 Cd2 118.0(2) . .
C7 O7 Cd2 157.7(2) . .
C31 O10 Cd2 95.3(2) . .
C31 O9 Cd2 86.8(2) . .
C33 O3 Cd1 89.0(2) . .
C7 O8 Cd1 104.8(2) . .
C46 N4 Cd1 123.4(2) . .
C46 N4 C43 117.8(3) . .
C43 N4 Cd1 118.7(2) . .
C17 N3 Cd1 126.8(3) . .
C13 N3 Cd1 116.1(3) . .
C13 N3 C17 117.0(3) . .
C39 N2 Cd2 124.7(2) . .
C39 N2 C35 117.4(3) . .
C35 N2 Cd2 117.9(2) . .
C42 N1 Cd2 121.3(2) . .
C42 N1 C40 117.5(3) . .
C40 N1 Cd2 120.9(2) . .
C51 N6 N5 110.4(3) . .
C18 N5 N6 112.6(3) . .
N4 C46 H46 118.1 . .
N4 C46 C45 123.8(4) . .
C45 C46 H46 118.1 . .
N2 C39 H39 118.4 . .
N2 C39 C38 123.3(3) . .
C38 C39 H39 118.4 . .
C40 C41 H41 120.8 . .
C40 C41 C47 118.4(4) . .
C47 C41 H41 120.8 . .
N1 C42 H42 118.4 . .
N1 C42 C48 123.2(3) . .
C48 C42 H42 118.4 . .
N4 C43 H43 118.6 . .
N4 C43 C44 122.8(4) . .
C44 C43 H43 118.6 . .
C39 C38 C50 123.2(3) . .
C37 C38 C39 117.6(3) . .
C37 C38 C50 119.1(3) . .
C35 C36 H36 120.6 . .
C35 C36 C37 118.7(4) . .
C37 C36 H36 120.6 . .
N2 C35 C36 123.5(3) . .
N2 C35 H35 118.3 . .
C36 C35 H35 118.3 . .
C38 C37 H37 120.2 . .
C36 C37 C38 119.5(3) . .
C36 C37 H37 120.2 . .
C46 C45 C51 123.5(4) . 1_455
C52 C45 C46 117.5(4) . .
C52 C45 C51 119.0(4) . 1_455
C43 C44 H44 120.7 . .
C43 C44 C52 118.5(4) . .
C52 C44 H44 120.7 . .
N1 C40 C41 123.6(4) . .
N1 C40 H40 118.2 . .
C41 C40 H40 118.2 . .
C42 C48 C49 121.2(4) . .
C47 C48 C42 117.7(3) . .
C47 C48 C49 121.1(4) . .
C48 C49 H49 119.9 . .
N7 C49 C48 120.2(3) . .
N7 C49 H49 119.9 . .
C41 C47 C48 119.6(4) . .
C41 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C49 N7 N8 111.6(3) . 1_455
C38 C50 H50 118.5 . .
N8 C50 C38 123.0(3) . .
N8 C50 H50 118.5 . .
C50 N8 N7 110.3(3) . 1_655
N6 C51 C45 122.3(4) . 1_655
N6 C51 H51 118.8 . .
C45 C51 H51 118.8 1_655 .
C45 C52 C44 119.6(4) . .
C45 C52 H52 120.2 . .
C44 C52 H52 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.281(2) .
Cd1 O4 2.347(2) .
Cd1 O3 2.454(2) .
Cd1 O8 2.278(2) .
Cd1 N4 2.306(3) .
Cd1 N3 2.331(3) .
Cd2 O5 2.239(2) .
Cd2 O7 2.271(3) .
Cd2 O10 2.296(2) .
Cd2 O9 2.479(2) .
Cd2 N2 2.316(3) .
Cd2 N1 2.359(3) .
S3 C4 1.754(3) .
S3 C8 1.758(3) .
S3 O0AA 1.449(2) .
S3 O1AA 1.438(2) .
S4 C26 1.765(3) .
S4 C23 1.771(3) .
S4 O11 1.445(2) .
S4 O12 1.438(3) .
C20 C19 1.509(5) .
C20 C25 1.378(4) .
C20 C21 1.379(4) .
C4 C3 1.379(4) .
C4 C5 1.381(5) .
C32 C10 1.366(5) 4_575
C32 C31 1.504(5) .
C32 C11 1.380(5) 4_575
C19 O6 1.254(4) .
C19 O5 1.255(4) .
C34 C33 1.513(5) .
C34 C28 1.382(4) 4_686
C34 C29 1.385(5) 4_686
C33 O4 1.263(4) .
C33 O3 1.246(4) .
C25 H25 0.9300 .
C25 C24 1.386(4) .
C7 C1 1.504(5) .
C7 O7 1.246(4) .
C7 O8 1.263(4) .
C1 C2 1.394(5) .
C1 C6 1.377(5) .
C24 H24 0.9300 .
C24 C23 1.375(4) .
C3 H3 0.9300 .
C3 C2 1.387(5) .
C26 C27 1.374(4) .
C26 C30 1.383(5) .
C21 H21 0.9300 .
C21 C22 1.382(4) .
C2 H2 0.9300 .
C8 C12 1.359(5) .
C8 C9 1.370(5) .
C23 C22 1.377(4) .
C28 C34 1.382(4) 4_585
C28 H28 0.9300 .
C28 C27 1.364(4) .
C27 H27 0.9300 .
C6 H6 0.9300 .
C6 C5 1.373(4) .
C12 H12 0.9300 .
C12 C11 1.380(4) .
C17 H17 0.9300 .
C17 C16 1.394(5) .
C17 N3 1.335(4) .
C16 C18 1.474(5) .
C16 C15 1.365(5) .
C10 C32 1.366(5) 4_676
C10 H10 0.9300 .
C10 C9 1.398(5) .
C31 O10 1.256(4) .
C31 O9 1.256(4) .
C29 C34 1.385(5) 4_585
C29 H29 0.9300 .
C29 C30 1.385(5) .
C11 C32 1.380(5) 4_676
C11 H11 0.9300 .
C22 H22 0.9300 .
C9 H9 0.9300 .
C30 H30 0.9300 .
C5 H5 0.9300 .
C13 H13 0.9300 .
C13 C14 1.369(5) .
C13 N3 1.335(4) .
C18 H18 0.9300 .
C18 N5 1.256(4) .
C15 H15 0.9300 .
C15 C14 1.372(5) .
C14 H14 0.9300 .
N4 C46 1.328(4) .
N4 C43 1.341(4) .
N2 C39 1.335(4) .
N2 C35 1.340(4) .
N1 C42 1.333(4) .
N1 C40 1.336(4) .
N6 N5 1.420(4) .
N6 C51 1.258(4) .
C46 H46 0.9300 .
C46 C45 1.389(4) .
C39 H39 0.9300 .
C39 C38 1.392(4) .
C41 H41 0.9300 .
C41 C40 1.374(5) .
C41 C47 1.379(5) .
C42 H42 0.9300 .
C42 C48 1.396(4) .
C43 H43 0.9300 .
C43 C44 1.375(5) .
C38 C37 1.387(5) .
C38 C50 1.468(5) .
C36 H36 0.9300 .
C36 C35 1.369(4) .
C36 C37 1.375(5) .
C35 H35 0.9300 .
C37 H37 0.9300 .
C45 C51 1.469(5) 1_455
C45 C52 1.378(5) .
C44 H44 0.9300 .
C44 C52 1.388(5) .
C40 H40 0.9300 .
C48 C49 1.479(5) .
C48 C47 1.381(5) .
C49 H49 0.9300 .
C49 N7 1.267(4) .
C47 H47 0.9300 .
N7 N8 1.415(4) 1_455
C50 H50 0.9300 .
C50 N8 1.274(4) .
N8 N7 1.415(4) 1_655
C51 C45 1.469(5) 1_655
C51 H51 0.9300 .
C52 H52 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
Cd1 N4 C46 C45 177.8(3) . .
Cd1 N4 C43 C44 -178.3(3) . .
Cd2 N2 C39 C38 -179.4(2) . .
Cd2 N2 C35 C36 179.0(3) . .
Cd2 N1 C42 C48 172.8(3) . .
Cd2 N1 C40 C41 -172.4(3) . .
S3 C4 C3 C2 179.1(3) . .
S3 C4 C5 C6 -179.2(3) . .
S3 C8 C12 C11 174.3(3) . .
S3 C8 C9 C10 -172.8(3) . .
S4 C26 C27 C28 -177.3(3) . .
S4 C26 C30 C29 175.9(3) . .
S4 C23 C22 C21 175.8(3) . .
C20 C19 O6 Cd1 101.4(4) . .
C20 C19 O5 Cd2 -173.1(2) . .
C20 C25 C24 C23 -1.7(5) . .
C20 C21 C22 C23 -0.8(5) . .
C4 S3 C8 C12 83.2(3) . .
C4 S3 C8 C9 -100.6(3) . .
C4 C3 C2 C1 0.3(6) . .
C32 C10 C9 C8 -1.3(6) 4_676 .
C32 C31 O10 Cd2 179.1(3) . .
C32 C31 O9 Cd2 -179.2(3) . .
C19 C20 C25 C24 -178.4(3) . .
C19 C20 C21 C22 179.6(3) . .
C34 C33 O4 Cd1 -178.6(3) . .
C34 C33 O3 Cd1 178.7(3) . .
C34 C28 C27 C26 0.7(5) 4_585 .
C34 C29 C30 C26 2.1(6) 4_585 .
C25 C20 C19 O6 168.5(3) . .
C25 C20 C19 O5 -10.6(5) . .
C25 C20 C21 C22 0.7(5) . .
C25 C24 C23 S4 -174.5(3) . .
C25 C24 C23 C22 1.6(5) . .
C7 C1 C2 C3 -179.0(3) . .
C7 C1 C6 C5 178.8(3) . .
C1 C7 O7 Cd2 -58.9(8) . .
C1 C7 O8 Cd1 169.2(2) . .
C1 C6 C5 C4 -0.1(5) . .
C24 C23 C22 C21 -0.3(5) . .
C3 C4 C5 C6 -0.4(5) . .
C26 S4 C23 C24 -90.7(3) . .
C26 S4 C23 C22 93.2(3) . .
C21 C20 C19 O6 -10.4(5) . .
C21 C20 C19 O5 170.4(3) . .
C21 C20 C25 C24 0.6(5) . .
C2 C1 C6 C5 0.7(5) . .
C8 S3 C4 C3 86.6(3) . .
C8 S3 C4 C5 -94.6(3) . .
C8 C12 C11 C32 -1.6(6) . 4_676
C23 S4 C26 C27 -95.3(3) . .
C23 S4 C26 C30 87.8(3) . .
C28 C34 C33 O4 -20.9(5) 4_686 .
C28 C34 C33 O3 158.3(3) 4_686 .
C27 C26 C30 C29 -1.0(6) . .
C6 C1 C2 C3 -0.8(6) . .
C12 C8 C9 C10 3.4(6) . .
C17 C16 C18 N5 8.3(6) . .
C17 C16 C15 C14 -2.5(7) . .
C16 C17 N3 Cd1 -176.1(3) . .
C16 C17 N3 C13 -0.4(6) . .
C16 C18 N5 N6 -179.1(3) . .
C16 C15 C14 C13 2.5(7) . .
C10 C32 C31 O10 -178.1(3) 4_575 .
C10 C32 C31 O9 2.3(5) 4_575 .
C29 C34 C33 O4 160.7(3) 4_686 .
C29 C34 C33 O3 -20.1(5) 4_686 .
C11 C32 C31 O10 3.1(5) 4_575 .
C11 C32 C31 O9 -176.4(3) 4_575 .
C9 C8 C12 C11 -2.0(6) . .
C30 C26 C27 C28 -0.4(6) . .
C5 C4 C3 C2 0.3(5) . .
C18 C16 C15 C14 178.9(4) . .
C15 C16 C18 N5 -173.1(4) . .
C14 C13 N3 Cd1 176.6(4) . .
C14 C13 N3 C17 0.5(6) . .
O6 C19 O5 Cd2 7.8(5) . .
O4 C33 O3 Cd1 -2.1(4) . .
O5 C19 O6 Cd1 -79.5(5) . .
O7 C7 C1 C2 174.3(3) . .
O7 C7 C1 C6 -3.8(5) . .
O7 C7 O8 Cd1 -10.4(4) . .
O10 C31 O9 Cd2 1.3(3) . .
O9 C31 O10 Cd2 -1.4(4) . .
O3 C33 O4 Cd1 2.2(4) . .
O0AA S3 C4 C3 -158.5(3) . .
O0AA S3 C4 C5 20.3(3) . .
O0AA S3 C8 C12 -31.8(3) . .
O0AA S3 C8 C9 144.5(3) . .
O8 C7 C1 C2 -5.3(5) . .
O8 C7 C1 C6 176.5(3) . .
O8 C7 O7 Cd2 120.7(6) . .
O1AA S3 C4 C3 -29.5(3) . .
O1AA S3 C4 C5 149.3(3) . .
O1AA S3 C8 C12 -160.5(3) . .
O1AA S3 C8 C9 15.7(3) . .
N4 C46 C45 C51 178.0(4) . 1_455
N4 C46 C45 C52 0.4(6) . .
N4 C43 C44 C52 0.5(6) . .
N3 C17 C16 C18 -179.9(4) . .
N3 C17 C16 C15 1.4(6) . .
N3 C13 C14 C15 -1.6(7) . .
N2 C39 C38 C37 0.9(5) . .
N2 C39 C38 C50 -177.2(3) . .
N1 C42 C48 C49 178.0(3) . .
N1 C42 C48 C47 -0.6(6) . .
N5 N6 C51 C45 -178.7(3) . 1_655
C46 N4 C43 C44 -0.5(5) . .
C46 C45 C52 C44 -0.4(6) . .
C39 N2 C35 C36 -0.1(5) . .
C39 C38 C37 C36 -1.0(5) . .
C39 C38 C50 N8 11.1(6) . .
C42 N1 C40 C41 1.1(6) . .
C42 C48 C49 N7 -5.0(6) . .
C42 C48 C47 C41 1.5(6) . .
C43 N4 C46 C45 0.1(6) . .
C43 C44 C52 C45 0.0(6) . .
C38 C50 N8 N7 178.9(3) . 1_655
C35 N2 C39 C38 -0.4(5) . .
C35 C36 C37 C38 0.6(6) . .
C37 C38 C50 N8 -167.0(4) . .
C37 C36 C35 N2 0.0(6) . .
C40 N1 C42 C48 -0.6(5) . .
C40 C41 C47 C48 -1.1(6) . .
O11 S4 C26 C27 19.8(3) . .
O11 S4 C26 C30 -157.2(3) . .
O11 S4 C23 C24 154.6(3) . .
O11 S4 C23 C22 -21.5(3) . .
O12 S4 C26 C27 149.3(3) . .
O12 S4 C26 C30 -27.6(3) . .
O12 S4 C23 C24 24.7(3) . .
O12 S4 C23 C22 -151.4(3) . .
C48 C49 N7 N8 -179.9(3) . 1_455
C49 C48 C47 C41 -177.1(4) . .
C47 C41 C40 N1 -0.2(6) . .
C47 C48 C49 N7 173.6(4) . .
C50 C38 C37 C36 177.3(3) . .
C51 N6 N5 C18 175.3(4) . .
C51 C45 C52 C44 -178.2(4) 1_455 .
