#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:19:10 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045982.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_7045982
loop_
_publ_author_name
'Chen, Zhiwei'
'Mi, Xiuna'
'Lu, Jing'
'Wang, Suna'
'Li, Yunwu'
'Dou, Jianmin'
'Li, Dacheng'
_publ_section_title
;
 From 2D → 3D interpenetration to packing: N coligand-driven
 structural assembly and tuning of luminescent sensing activities towards
 Fe³⁺ and Cr₂O₇²⁻ ions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6240
_journal_page_last               6249
_journal_paper_doi               10.1039/c8dt00909k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C54 H48 Cd N6 O6 S2'
_chemical_formula_weight         1053.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.810(2)
_cell_angle_beta                 98.0700(10)
_cell_angle_gamma                93.0230(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6050(11)
_cell_length_b                   13.8481(12)
_cell_length_c                   14.4589(14)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.237
_cell_measurement_theta_min      2.318
_cell_volume                     2437.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12442
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0691
_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)+(0.0980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                5117
_reflns_number_total             8436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00909k2.cif
_cod_data_source_block           160306f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045981--7045983.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7045982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C51 C 0.0476(16) 0.0591(16) 0.1516(16) 0.512(16) Uiso 1 1 d DU
H51 H -0.0139 0.0220 0.1573 0.615 Uiso 1 1 calc R
Cd1 Cd 0.59494(4) 0.40392(4) 0.94035(3) 0.0518(2) Uani 1 1 d .
N1 N 0.4376(4) 0.3268(4) 0.8472(4) 0.0518(13) Uani 1 1 d .
N2 N 0.3001(4) 0.3265(4) 0.7317(4) 0.0522(13) Uani 1 1 d .
N3 N -0.1122(4) 0.4955(4) 0.1535(4) 0.0545(14) Uani 1 1 d .
N4 N -0.2532(4) 0.4866(4) 0.0377(4) 0.0570(14) Uani 1 1 d .
O1 O 0.7079(4) 0.2732(4) 0.8610(4) 0.0784(15) Uani 1 1 d .
O2 O 0.6572(4) 0.3959(4) 0.7965(4) 0.0710(13) Uani 1 1 d .
O3 O 0.5773(4) 0.3220(4) 1.0620(3) 0.0652(13) Uani 1 1 d .
O4 O 0.4766(4) 0.4460(4) 1.0837(3) 0.0724(14) Uani 1 1 d .
S1 S 0.8502(3) 0.1479(2) 0.4164(3) 0.1766(18) Uani 1 1 d U
S2 S 0.4275(2) 0.26498(16) 1.47879(17) 0.0873(7) Uani 1 1 d U
C1 C 0.7011(5) 0.3187(6) 0.7942(5) 0.0635(19) Uani 1 1 d .
C2 C 0.7433(6) 0.2716(6) 0.7030(6) 0.072(2) Uani 1 1 d .
C3 C 0.7087(8) 0.3077(7) 0.6185(7) 0.097(3) Uani 1 1 d .
H3 H 0.6646 0.3597 0.6216 0.116 Uiso 1 1 calc R
C4 C 0.7400(10) 0.2660(8) 0.5330(7) 0.127(4) Uani 1 1 d U
H4 H 0.7151 0.2883 0.4781 0.153 Uiso 1 1 calc R
C5 C 0.8078(11) 0.1917(9) 0.5282(9) 0.129(4) Uani 1 1 d U
C6 C 0.8428(9) 0.1593(8) 0.6089(8) 0.132(3) Uani 1 1 d DU
H6 H 0.8902 0.1098 0.6054 0.159 Uiso 1 1 calc R
C7 C 0.8106(7) 0.1972(7) 0.6973(7) 0.097(3) Uani 1 1 d DU
H7 H 0.8345 0.1722 0.7508 0.116 Uiso 1 1 calc R
C8 C 0.8380(9) 0.0190(7) 0.4035(8) 0.140(4) Uani 1 1 d U
H8A H 0.8729 -0.0112 0.3504 0.168 Uiso 1 1 calc R
H8B H 0.8747 0.0022 0.4610 0.168 Uiso 1 1 calc R
C9 C 0.6499(9) -0.0321(6) 0.3023(7) 0.096(3) Uani 1 1 d .
H9 H 0.6752 -0.0086 0.2529 0.115 Uiso 1 1 calc R
C10 C 0.5466(8) -0.0726(6) 0.2877(6) 0.086(2) Uani 1 1 d .
H10 H 0.5020 -0.0776 0.2297 0.103 Uiso 1 1 calc R
C11 C 0.5096(7) -0.1067(5) 0.3633(6) 0.076(2) Uani 1 1 d .
H11 H 0.4389 -0.1336 0.3554 0.092 Uiso 1 1 calc R
C12 C 0.5751(6) -0.1012(5) 0.4484(5) 0.0630(19) Uani 1 1 d U
C13 C 0.6796(7) -0.0598(5) 0.4589(6) 0.073(2) Uani 1 1 d .
H13 H 0.7253 -0.0557 0.5162 0.088 Uiso 1 1 calc R
C14 C 0.7173(8) -0.0244(6) 0.3854(8) 0.099(3) Uani 1 1 d U
C15 C 0.5345(7) -0.1380(5) 0.5289(6) 0.074(2) Uani 1 1 d U
H15A H 0.4570 -0.1369 0.5228 0.089 Uiso 1 1 calc R
H15B H 0.5665 -0.0964 0.5899 0.089 Uiso 1 1 calc R
C16 C 0.4599(6) 0.2936(5) 1.3709(5) 0.0691(19) Uani 1 1 d U
C17 C 0.5238(6) 0.2406(6) 1.3143(5) 0.075(2) Uani 1 1 d U
H17 H 0.5550 0.1864 1.3320 0.089 Uiso 1 1 calc R
C18 C 0.5424(6) 0.2677(5) 1.2307(5) 0.071(2) Uani 1 1 d .
H18 H 0.5864 0.2314 1.1928 0.085 Uiso 1 1 calc R
C19 C 0.4964(5) 0.3484(5) 1.2021(5) 0.0534(16) Uani 1 1 d .
C20 C 0.4335(6) 0.4015(5) 1.2602(5) 0.0633(18) Uani 1 1 d .
H20 H 0.4024 0.4559 1.2427 0.076 Uiso 1 1 calc R
C21 C 0.4151(6) 0.3757(5) 1.3448(5) 0.0685(19) Uani 1 1 d U
H21 H 0.3730 0.4132 1.3840 0.082 Uiso 1 1 calc R
C22 C 0.5177(5) 0.3749(5) 1.1101(5) 0.0524(16) Uani 1 1 d .
C23 C 0.4040(5) 0.3578(5) 0.7693(4) 0.0534(16) Uani 1 1 d .
H23 H 0.4472 0.3975 0.7423 0.064 Uiso 1 1 calc R
C24 C 0.3514(5) 0.2689(4) 0.8610(4) 0.0492(15) Uani 1 1 d .
C25 C 0.3438(6) 0.2136(5) 0.9309(5) 0.0653(19) Uani 1 1 d .
H25 H 0.4020 0.2121 0.9778 0.078 Uiso 1 1 calc R
C26 C 0.2467(7) 0.1614(6) 0.9276(6) 0.080(2) Uani 1 1 d .
H26 H 0.2391 0.1237 0.9730 0.096 Uiso 1 1 calc R
C27 C 0.1601(7) 0.1641(6) 0.8581(6) 0.079(2) Uani 1 1 d .
H27 H 0.0959 0.1281 0.8585 0.095 Uiso 1 1 calc R
C28 C 0.1649(5) 0.2168(5) 0.7892(5) 0.0641(19) Uani 1 1 d .
H28 H 0.1054 0.2190 0.7439 0.077 Uiso 1 1 calc R
C29 C 0.2630(5) 0.2673(4) 0.7899(4) 0.0493(15) Uani 1 1 d .
C30 C 0.2422(5) 0.3501(5) 0.6471(4) 0.0548(17) Uani 1 1 d .
C31 C 0.1716(5) 0.2814(5) 0.5833(5) 0.0611(18) Uani 1 1 d .
H31 H 0.1621 0.2176 0.5935 0.073 Uiso 1 1 calc R
C32 C 0.1143(5) 0.3055(5) 0.5039(5) 0.0613(18) Uani 1 1 d .
H32 H 0.0637 0.2588 0.4635 0.074 Uiso 1 1 calc R
C33 C 0.1307(5) 0.3984(5) 0.4829(4) 0.0509(16) Uani 1 1 d .
C34 C 0.2044(5) 0.4667(5) 0.5474(5) 0.0645(19) Uani 1 1 d .
H34 H 0.2166 0.5297 0.5358 0.077 Uiso 1 1 calc R
C35 C 0.2593(5) 0.4439(5) 0.6272(5) 0.0613(18) Uani 1 1 d .
H35 H 0.3085 0.4911 0.6688 0.074 Uiso 1 1 calc R
C36 C 0.0662(5) 0.4246(5) 0.3968(4) 0.0540(16) Uani 1 1 d .
C37 C -0.0005(6) 0.3532(6) 0.3293(5) 0.073(2) Uani 1 1 d .
H37 H -0.0070 0.2886 0.3379 0.087 Uiso 1 1 calc R
C38 C -0.0584(6) 0.3775(6) 0.2482(5) 0.072(2) Uani 1 1 d .
H38 H -0.1022 0.3289 0.2029 0.086 Uiso 1 1 calc R
C39 C -0.0503(5) 0.4716(5) 0.2358(4) 0.0507(15) Uani 1 1 d .
C40 C 0.0135(5) 0.5436(5) 0.3016(5) 0.0619(18) Uani 1 1 d .
H40 H 0.0186 0.6083 0.2930 0.074 Uiso 1 1 calc R
C41 C 0.0715(5) 0.5188(5) 0.3826(5) 0.0663(19) Uani 1 1 d .
H41 H 0.1146 0.5680 0.4277 0.080 Uiso 1 1 calc R
C42 C -0.2140(5) 0.4553(5) 0.1155(5) 0.0581(17) Uani 1 1 d .
H42 H -0.2520 0.4106 0.1413 0.070 Uiso 1 1 calc R
C43 C -0.0828(5) 0.5579(5) 0.0957(4) 0.0487(15) Uani 1 1 d .
C44 C -0.1714(5) 0.5508(5) 0.0227(4) 0.0505(15) Uani 1 1 d .
C45 C -0.1673(6) 0.6031(5) -0.0487(5) 0.0608(18) Uani 1 1 d .
H45 H -0.2257 0.6001 -0.0967 0.073 Uiso 1 1 calc R
C46 C -0.0738(7) 0.6597(6) -0.0460(6) 0.075(2) Uani 1 1 d .
H46 H -0.0696 0.6959 -0.0931 0.090 Uiso 1 1 calc R
C47 C 0.0130(6) 0.6650(6) 0.0231(6) 0.071(2) Uani 1 1 d .
H47 H 0.0747 0.7041 0.0213 0.085 Uiso 1 1 calc R
C48 C 0.0124(6) 0.6141(5) 0.0954(5) 0.0631(18) Uani 1 1 d .
H48 H 0.0723 0.6169 0.1417 0.076 Uiso 1 1 calc R
N5 N 0.1268(13) 0.0933(9) 0.2257(13) 0.304(9) Uiso 1 1 d DU
C49 C 0.1033(16) 0.0650(14) 0.3123(14) 0.289(11) Uiso 1 1 d DU
H49A H 0.0371 0.0904 0.3280 0.434 Uiso 1 1 calc R
H49B H 0.1606 0.0917 0.3639 0.434 Uiso 1 1 calc R
H49C H 0.0966 -0.0059 0.3025 0.434 Uiso 1 1 calc R
C50 C 0.2219(16) 0.1504(15) 0.2187(15) 0.336(13) Uiso 1 1 d DU
H50A H 0.2386 0.1323 0.1550 0.504 Uiso 1 1 calc R
H50B H 0.2806 0.1378 0.2634 0.504 Uiso 1 1 calc R
H50C H 0.2104 0.2195 0.2330 0.504 Uiso 1 1 calc R
O5 O 0.062(3) 0.080(2) 0.0764(17) 0.85(3) Uiso 1 1 d DU
N6 N 0.2777(17) 0.8981(10) 0.0082(17) 0.423(12) Uiso 1 1 d DU
C53 C 0.3849(17) 0.9260(19) -0.0083(18) 0.410(17) Uiso 1 1 d DU
H53A H 0.4339 0.8813 0.0127 0.615 Uiso 1 1 calc R
H53B H 0.4074 0.9922 0.0268 0.615 Uiso 1 1 calc R
H53C H 0.3842 0.9229 -0.0753 0.615 Uiso 1 1 calc R
C52 C 0.266(2) 0.913(2) 0.1088(17) 0.426(18) Uiso 1 1 d DU
H52A H 0.3341 0.9088 0.1462 0.639 Uiso 1 1 calc R
H52B H 0.2148 0.8625 0.1171 0.639 Uiso 1 1 calc R
H52C H 0.2408 0.9768 0.1295 0.639 Uiso 1 1 calc R
C54 C 0.1940(17) 0.8626(15) -0.058(2) 0.512(17) Uiso 1 1 d DU
H54 H 0.1259 0.8455 -0.0460 0.615 Uiso 1 1 calc R
O6 O 0.218(3) 0.8551(19) -0.139(2) 0.73(2) Uiso 1 1 d DU
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
O5 C51 N5 115.0(17) . .
O5 C51 H51 122.5 . .
N5 C51 H51 122.5 . .
N4 Cd1 O2 97.20(19) 1_656 .
N4 Cd1 N1 177.04(19) 1_656 .
O2 Cd1 N1 84.82(18) . .
N4 Cd1 O3 86.04(18) 1_656 .
O2 Cd1 O3 144.98(19) . .
N1 Cd1 O3 93.55(17) . .
N4 Cd1 O4 92.49(18) 1_656 2_667
O2 Cd1 O4 86.38(18) . 2_667
N1 Cd1 O4 85.47(17) . 2_667
O3 Cd1 O4 128.45(18) . 2_667
N4 Cd1 O1 90.45(18) 1_656 .
O2 Cd1 O1 53.11(17) . .
N1 Cd1 O1 92.49(18) . .
O3 Cd1 O1 92.14(19) . .
O4 Cd1 O1 139.41(18) 2_667 .
N4 Cd1 O4 91.43(17) 1_656 .
O2 Cd1 O4 162.18(16) . .
N1 Cd1 O4 86.05(17) . .
O3 Cd1 O4 50.93(16) . .
O4 Cd1 O4 77.66(16) 2_667 .
O1 Cd1 O4 142.74(16) . .
C23 N1 C24 104.9(5) . .
C23 N1 Cd1 117.5(4) . .
C24 N1 Cd1 135.6(4) . .
C23 N2 C29 106.7(5) . .
C23 N2 C30 125.4(5) . .
C29 N2 C30 127.9(5) . .
C42 N3 C43 106.8(5) . .
C42 N3 C39 124.1(5) . .
C43 N3 C39 129.0(5) . .
C42 N4 C44 105.4(5) . .
C42 N4 Cd1 119.5(4) . 1_454
C44 N4 Cd1 132.8(4) . 1_454
C1 O1 Cd1 85.6(4) . .
C1 O2 Cd1 97.7(5) . .
C22 O3 Cd1 102.5(4) . .
C22 O4 Cd1 170.6(5) . 2_667
C22 O4 Cd1 84.1(4) . .
Cd1 O4 Cd1 102.34(16) 2_667 .
C8 S1 C5 103.2(5) . .
C16 S2 C15 103.1(3) . 2_657
O2 C1 O1 123.4(7) . .
O2 C1 C2 118.6(8) . .
O1 C1 C2 117.9(8) . .
C7 C2 C3 118.6(8) . .
C7 C2 C1 124.0(9) . .
C3 C2 C1 117.4(8) . .
C4 C3 C2 120.5(10) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 120.3(12) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 119.2(11) . .
C6 C5 S1 123.9(12) . .
C4 C5 S1 116.9(12) . .
C5 C6 C7 122.8(12) . .
C5 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C2 C7 C6 118.6(10) . .
C2 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C14 C8 S1 112.2(8) . .
C14 C8 H8A 109.2 . .
S1 C8 H8A 109.2 . .
C14 C8 H8B 109.2 . .
S1 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C14 C9 C10 122.8(8) . .
C14 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C9 C10 C11 117.7(8) . .
C9 C10 H10 121.1 . .
C11 C10 H10 121.1 . .
C12 C11 C10 121.5(8) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 118.3(7) . .
C11 C12 C15 121.0(7) . .
C13 C12 C15 120.7(7) . .
C12 C13 C14 121.1(8) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C9 C14 C13 118.5(8) . .
C9 C14 C8 124.2(9) . .
C13 C14 C8 117.3(10) . .
C12 C15 S2 107.1(5) . 2_657
C12 C15 H15A 110.3 . .
S2 C15 H15A 110.3 2_657 .
C12 C15 H15B 110.3 . .
S2 C15 H15B 110.3 2_657 .
H15A C15 H15B 108.6 . .
C17 C16 C21 119.7(6) . .
C17 C16 S2 124.3(5) . .
C21 C16 S2 116.0(6) . .
C16 C17 C18 119.9(7) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 121.4(7) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C20 C19 C18 117.9(6) . .
C20 C19 C22 122.3(6) . .
C18 C19 C22 119.8(6) . .
C19 C20 C21 121.2(6) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C16 119.8(7) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
O4 C22 O3 122.2(6) . .
O4 C22 C19 120.3(7) . .
O3 C22 C19 117.5(6) . .
N1 C23 N2 113.5(6) . .
N1 C23 H23 123.3 . .
N2 C23 H23 123.3 . .
N1 C24 C25 129.5(6) . .
N1 C24 C29 110.7(5) . .
C25 C24 C29 119.8(6) . .
C26 C25 C24 117.3(7) . .
C26 C25 H25 121.3 . .
C24 C25 H25 121.3 . .
C25 C26 C27 121.2(7) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 122.9(7) . .
C28 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
C27 C28 C29 116.5(7) . .
C27 C28 H28 121.7 . .
C29 C28 H28 121.7 . .
C28 C29 N2 133.7(6) . .
C28 C29 C24 122.1(6) . .
N2 C29 C24 104.2(5) . .
C31 C30 C35 118.4(6) . .
C31 C30 N2 121.3(6) . .
C35 C30 N2 120.3(6) . .
C30 C31 C32 120.9(6) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C33 121.4(6) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 117.0(6) . .
C34 C33 C36 122.0(6) . .
C32 C33 C36 120.9(6) . .
C35 C34 C33 121.8(6) . .
C35 C34 H34 119.1 . .
C33 C34 H34 119.1 . .
C34 C35 C30 120.5(6) . .
C34 C35 H35 119.7 . .
C30 C35 H35 119.7 . .
C41 C36 C37 117.8(6) . .
C41 C36 C33 121.3(6) . .
C37 C36 C33 121.0(6) . .
C36 C37 C38 120.8(7) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C39 C38 C37 119.9(7) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 120.7(6) . .
C38 C39 N3 119.0(6) . .
C40 C39 N3 120.3(6) . .
C39 C40 C41 119.2(6) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
C36 C41 C40 121.7(6) . .
C36 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
N4 C42 N3 112.9(6) . .
N4 C42 H42 123.5 . .
N3 C42 H42 123.5 . .
N3 C43 C48 133.1(6) . .
N3 C43 C44 105.7(5) . .
C48 C43 C44 121.0(6) . .
C45 C44 N4 130.4(6) . .
C45 C44 C43 120.5(6) . .
N4 C44 C43 109.1(5) . .
C46 C45 C44 117.3(6) . .
C46 C45 H45 121.4 . .
C44 C45 H45 121.4 . .
C47 C46 C45 122.5(7) . .
C47 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C46 C47 C48 122.0(7) . .
C46 C47 H47 119.0 . .
C48 C47 H47 119.0 . .
C47 C48 C43 116.6(6) . .
C47 C48 H48 121.7 . .
C43 C48 H48 121.7 . .
C51 N5 C50 123.5(13) . .
C51 N5 C49 111.7(13) . .
C50 N5 C49 124.8(13) . .
N5 C49 H49A 109.5 . .
N5 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N5 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N5 C50 H50A 109.5 . .
N5 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N5 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C54 N6 C53 126.0(14) . .
C54 N6 C52 119.7(14) . .
C53 N6 C52 114.3(13) . .
N6 C53 H53A 109.5 . .
N6 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N6 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N6 C52 H52A 109.5 . .
N6 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N6 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O6 C54 N6 111.2(16) . .
O6 C54 H54 124.4 . .
N6 C54 H54 124.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C51 O5 1.219(10) .
C51 N5 1.346(10) .
C51 H51 0.9300 .
Cd1 N4 2.304(5) 1_656
Cd1 O2 2.308(5) .
Cd1 N1 2.308(5) .
Cd1 O3 2.309(4) .
Cd1 O4 2.379(5) 2_667
Cd1 O1 2.550(5) .
Cd1 O4 2.707(5) .
N1 C23 1.310(7) .
N1 C24 1.378(7) .
N2 C23 1.358(7) .
N2 C29 1.396(8) .
N2 C30 1.439(7) .
N3 C42 1.364(8) .
N3 C43 1.391(8) .
N3 C39 1.436(7) .
N4 C42 1.327(7) .
N4 C44 1.396(8) .
N4 Cd1 2.304(5) 1_454
O1 C1 1.253(8) .
O2 C1 1.226(9) .
O3 C22 1.257(8) .
O4 C22 1.240(7) .
O4 Cd1 2.379(5) 2_667
S1 C8 1.752(11) .
S1 C5 1.773(11) .
S2 C16 1.782(7) .
S2 C15 1.833(7) 2_657
C1 C2 1.526(10) .
C2 C7 1.365(11) .
C2 C3 1.435(12) .
C3 C4 1.374(12) .
C3 H3 0.9300 .
C4 C5 1.369(17) .
C4 H4 0.9300 .
C5 C6 1.359(16) .
C6 C7 1.403(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C14 1.572(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.353(13) .
C9 C10 1.362(12) .
C9 H9 0.9300 .
C10 C11 1.401(11) .
C10 H10 0.9300 .
C11 C12 1.368(10) .
C11 H11 0.9300 .
C12 C13 1.384(10) .
C12 C15 1.503(9) .
C13 C14 1.388(11) .
C13 H13 0.9300 .
C15 S2 1.833(7) 2_657
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.363(10) .
C16 C21 1.391(9) .
C17 C18 1.383(9) .
C17 H17 0.9300 .
C18 C19 1.395(9) .
C18 H18 0.9300 .
C19 C20 1.368(9) .
C19 C22 1.504(9) .
C20 C21 1.388(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C23 H23 0.9300 .
C24 C25 1.398(9) .
C24 C29 1.402(8) .
C25 C26 1.379(10) .
C25 H25 0.9300 .
C26 C27 1.384(11) .
C26 H26 0.9300 .
C27 C28 1.356(10) .
C27 H27 0.9300 .
C28 C29 1.386(8) .
C28 H28 0.9300 .
C30 C31 1.367(9) .
C30 C35 1.400(9) .
C31 C32 1.379(8) .
C31 H31 0.9300 .
C32 C33 1.392(9) .
C32 H32 0.9300 .
C33 C34 1.390(8) .
C33 C36 1.508(8) .
C34 C35 1.363(9) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C41 1.361(9) .
C36 C37 1.387(9) .
C37 C38 1.402(9) .
C37 H37 0.9300 .
C38 C39 1.352(9) .
C38 H38 0.9300 .
C39 C40 1.363(9) .
C40 C41 1.405(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C48 1.396(9) .
C43 C44 1.409(8) .
C44 C45 1.382(9) .
C45 C46 1.372(10) .
C45 H45 0.9300 .
C46 C47 1.363(10) .
C46 H46 0.9300 .
C47 C48 1.376(9) .
C47 H47 0.9300 .
C48 H48 0.9300 .
N5 C50 1.428(9) .
N5 C49 1.450(9) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
N6 C54 1.323(10) .
N6 C53 1.450(10) .
N6 C52 1.457(10) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C54 O6 1.235(10) .
C54 H54 0.9300 .
