#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:58:14 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349832.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_4349832
loop_
_publ_author_name
'Zeng, Xiao-Shan'
'Xu, Hui-Ling'
'Xu, Yu-Ci'
'Li, Xiao-Qing'
'Nie, Zhao-Yang'
'Gao, Shu-Zhen'
'Xiao, Dong-Rong'
_publ_section_title
;
 A series of porous interpenetrating metal--organic frameworks based on
 fluorescent ligands for nitroaromatic explosive detection
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1622
_journal_paper_doi               10.1039/C8QI00123E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C39 H26 Cd N6 O4 S'
_chemical_formula_sum            'C39 H26 Cd N6 O4 S'
_chemical_formula_weight         787.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.431(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5969(3)
_cell_length_b                   14.7104(4)
_cell_length_c                   28.7304(7)
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.6010
_cell_measurement_theta_min      4.2790
_cell_volume                     4474.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  27.00   1.00    1.08    --  -37.03  57.00 -60.00   73
  2  ω    -33.00   2.00   1.00    1.08    --   37.03 -19.00 -60.00   35
  3  ω     28.00  64.00   1.00    1.08    --   37.03 -19.00 -60.00   36
  4  ω     74.00 102.00   1.00    1.08    --   37.03  57.00-120.00   28
  5  ω    120.00 178.00   1.00    4.32    --  110.47 112.00-180.00   58
  6  ω     92.00 159.00   1.00    4.32    --  110.47  61.00  30.00   67
  7  ω     64.00 125.00   1.00    4.32    --  110.47 -45.00-180.00   61
  8  ω     55.00 107.00   1.00    4.32    --  110.47 -95.00 -30.00   52
  9  ω     71.00 100.00   1.00    4.32    --  110.47 -95.00  90.00   29
 10  ω     28.00  59.00   1.00    1.08    --   37.03-126.00   0.00   31
 11  ω     34.00  84.00   1.00    1.08    --   37.03-126.00  30.00   50
 12  ω     55.00  80.00   1.00    1.08    --   37.03-126.00  60.00   25
 13  ω     25.00  59.00   1.00    1.08    --   37.03-126.00 150.00   34
 14  ω     42.00 114.00   1.00    4.32    --  110.47 -45.00 -90.00   72
 15  ω     46.00 108.00   1.00    4.32    --  110.47 -95.00-120.00   62
 16  ω     43.00 178.00   1.00    4.32    --  110.47   0.00-180.00  135
 17  ω     34.00  86.00   1.00    1.08    --   37.03-126.00-120.00   52
 18  ω     11.00  86.00   1.00    1.08    --   37.03  19.00-180.00   75
 19  ω    -72.00 -21.00   1.00    1.08    --  -37.03 -57.00   0.00   51
 20  ω    -90.00 -55.00   1.00    1.08    --  -37.03 -19.00 150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19111
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.176
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_platon_squeeze_details
;
;
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+5.6029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             7990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00123e2.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        4474.59(19)
_cod_database_code               4349832
_shelxl_version_number           2014-1
_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.
;
_shelx_estimated_absorpt_t_max   0.263
_shelx_estimated_absorpt_t_min   0.183
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C30(H30), C23(H23), C39(H39), C29(H29), C27(H27), C9(H9), C36(H36),
 C26(H26), C28(H28), C24(H24), C4(H4), C21(H21), C17(H17), C3(H3), C8(H8),
 C14(H14), C7(H7), C15(H15), C12(H12), C33(H33), C35(H35), C37(H37), C11(H11),
 C38(H38), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_adp
Cd1 Cd 0.15020(2) 0.73396(2) 0.25661(2) 0.02237(9) Uani 1 1 d . .
S1 S -0.36102(7) 0.72230(6) 0.25580(3) 0.02423(18) Uani 1 1 d . .
O1 O -0.0213(2) 0.68780(18) 0.21048(9) 0.0305(6) Uani 1 1 d . .
N1 N 0.1805(3) 0.5919(2) 0.28761(11) 0.0288(7) Uani 1 1 d . .
O2 O -0.0877(2) 0.74160(18) 0.27763(9) 0.0301(6) Uani 1 1 d . .
O3 O -0.6285(2) 0.7440(2) 0.26249(11) 0.0356(6) Uani 1 1 d . .
O4 O -0.6935(2) 0.6799(2) 0.19546(10) 0.0369(7) Uani 1 1 d . .
N4 N 1.1365(3) 0.6281(2) 0.71846(11) 0.0275(6) Uani 1 1 d . .
N6 N 1.1693(3) -0.1889(2) 0.32755(11) 0.0304(7) Uani 1 1 d . .
N3 N 1.0861(3) 0.5260(2) 0.66500(10) 0.0259(6) Uani 1 1 d . .
N5 N 1.1252(3) -0.0770(2) 0.37534(13) 0.0396(8) Uani 1 1 d . .
N2 N 0.3048(3) 0.4921(2) 0.32345(11) 0.0309(7) Uani 1 1 d . .
C5 C -0.4723(3) 0.6899(3) 0.21440(13) 0.0292(8) Uani 1 1 d . .
C22 C 0.9098(4) 0.4001(3) 0.54763(12) 0.0278(8) Uani 1 1 d . .
C2 C -0.2394(3) 0.6932(2) 0.22048(13) 0.0257(7) Uani 1 1 d . .
C25 C 1.0244(3) 0.4833(2) 0.62537(12) 0.0254(7) Uani 1 1 d . .
C1 C -0.1065(3) 0.7084(2) 0.23772(13) 0.0258(7) Uani 1 1 d . .
C19 C 0.9138(4) 0.2743(2) 0.48947(13) 0.0298(8) Uani 1 1 d . .
H19 H 0.9822 0.2488 0.5075 0.036 Uiso 1 1 calc R .
C30 C 1.1664(4) 0.4843(3) 0.69754(13) 0.0321(8) Uani 1 1 d . .
H30 H 1.1948 0.4231 0.6972 0.039 Uiso 1 1 calc R .
C10 C 0.4067(4) 0.4566(3) 0.35270(14) 0.0326(8) Uani 1 1 d . .
C18 C 0.8567(4) 0.3545(3) 0.50472(13) 0.0292(8) Uani 1 1 d . .
C23 C 0.9220(4) 0.4938(3) 0.54970(13) 0.0305(8) Uani 1 1 d . .
H23 H 0.8900 0.5297 0.5244 0.037 Uiso 1 1 calc R .
C39 C 1.0812(4) -0.1334(3) 0.34151(13) 0.0316(8) Uani 1 1 d . .
H39 H 0.9966 -0.1332 0.3292 0.038 Uiso 1 1 calc R .
C29 C 1.1964(4) 0.5482(3) 0.72994(13) 0.0314(8) Uani 1 1 d . .
H29 H 1.2509 0.5391 0.7566 0.038 Uiso 1 1 calc R .
C27 C 0.9521(4) 0.3488(3) 0.58615(13) 0.0325(8) Uani 1 1 d . .
H27 H 0.9418 0.2847 0.5856 0.039 Uiso 1 1 calc R .
C20 C 0.8720(4) 0.2314(3) 0.44834(13) 0.0288(8) Uani 1 1 d . .
C6 C -0.6089(3) 0.7053(3) 0.22435(14) 0.0307(8) Uani 1 1 d . .
C9 C 0.2714(4) 0.5797(3) 0.31970(15) 0.0386(10) Uani 1 1 d . .
H9 H 0.3087 0.6272 0.3380 0.046 Uiso 1 1 calc R .
C34 C 1.0592(4) -0.0022(3) 0.39511(14) 0.0338(9) Uani 1 1 d . .
C36 C 0.9210(5) 0.1231(3) 0.38486(15) 0.0495(13) Uani 1 1 d . .
H36 H 0.8669 0.1577 0.3645 0.059 Uiso 1 1 calc R .
C31 C 0.9357(4) 0.1489(3) 0.43052(13) 0.0305(8) Uani 1 1 d . .
C13 C 0.6061(4) 0.3889(3) 0.40789(13) 0.0305(8) Uani 1 1 d . .
C26 C 1.0088(4) 0.3896(3) 0.62524(13) 0.0316(8) Uani 1 1 d . .
H26 H 1.0364 0.3542 0.6514 0.038 Uiso 1 1 calc R .
C28 C 1.0708(4) 0.6125(2) 0.67936(13) 0.0278(8) Uani 1 1 d . .
H28 H 1.0194 0.6564 0.6634 0.033 Uiso 1 1 calc R .
C24 C 0.9801(4) 0.5359(2) 0.58795(13) 0.0300(8) Uani 1 1 d . .
H24 H 0.9896 0.6001 0.5887 0.036 Uiso 1 1 calc R .
C4 C -0.4190(4) 0.6594(4) 0.17511(16) 0.0450(11) Uani 1 1 d . .
H4 H -0.4662 0.6396 0.1481 0.054 Uiso 1 1 calc R .
C21 C 0.7701(4) 0.2696(3) 0.42257(13) 0.0311(8) Uani 1 1 d . .
H21 H 0.7394 0.2403 0.3949 0.037 Uiso 1 1 calc R .
C17 C 0.7573(4) 0.3919(3) 0.47804(13) 0.0313(8) Uani 1 1 d . .
H17 H 0.7192 0.4467 0.4879 0.038 Uiso 1 1 calc R .
C3 C -0.2844(4) 0.6604(3) 0.17893(16) 0.0419(10) Uani 1 1 d . .
H3 H -0.2320 0.6403 0.1550 0.050 Uiso 1 1 calc R .
C16 C 0.7127(4) 0.3500(3) 0.43689(13) 0.0298(8) Uani 1 1 d . .
C8 C 0.1545(4) 0.5073(3) 0.26975(15) 0.0374(9) Uani 1 1 d . .
H8 H 0.0925 0.4944 0.2458 0.045 Uiso 1 1 calc R .
C14 C 0.6019(4) 0.3778(3) 0.36012(15) 0.0412(10) Uani 1 1 d . .
H14 H 0.6690 0.3468 0.3460 0.049 Uiso 1 1 calc R .
C7 C 0.2305(4) 0.4445(3) 0.29144(16) 0.0420(10) Uani 1 1 d . .
H7 H 0.2321 0.3809 0.2857 0.050 Uiso 1 1 calc R .
C15 C 0.5028(4) 0.4106(3) 0.33247(15) 0.0417(10) Uani 1 1 d . .
H15 H 0.5009 0.4014 0.2997 0.050 Uiso 1 1 calc R .
C12 C 0.5073(5) 0.4361(3) 0.42815(16) 0.0467(11) Uani 1 1 d . .
H12 H 0.5090 0.4452 0.4609 0.056 Uiso 1 1 calc R .
C33 C 1.0786(7) 0.0219(5) 0.4395(2) 0.088(2) Uani 1 1 d . U
H33 H 1.1355 -0.0123 0.4591 0.106 Uiso 1 1 calc R .
C35 C 0.9821(5) 0.0486(3) 0.36745(15) 0.0520(13) Uani 1 1 d . .
H35 H 0.9695 0.0329 0.3355 0.062 Uiso 1 1 calc R .
C37 C 1.2522(5) -0.0968(4) 0.3819(2) 0.0710(19) Uani 1 1 d . .
H37 H 1.3108 -0.0681 0.4031 0.085 Uiso 1 1 calc R .
C11 C 0.4064(5) 0.4698(3) 0.40031(16) 0.0474(11) Uani 1 1 d . .
H11 H 0.3388 0.5012 0.4139 0.057 Uiso 1 1 calc R .
C38 C 1.2766(5) -0.1651(4) 0.35215(19) 0.0568(14) Uani 1 1 d . .
H38 H 1.3569 -0.1924 0.3489 0.068 Uiso 1 1 calc R .
C32 C 1.0162(7) 0.0969(4) 0.4576(2) 0.082(2) Uani 1 1 d . U
H32 H 1.0301 0.1121 0.4896 0.098 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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Cd1 O2 53.29(9) . .
O1 Cd1 O3 145.10(10) . 1_655
O1 Cd1 O4 91.77(9) . 1_655
O1 Cd1 N4 87.35(10) . 4_475
O1 Cd1 N6 133.01(10) . 1_465
N1 Cd1 O1 92.80(10) . .
N1 Cd1 O2 94.01(10) . .
N1 Cd1 O3 84.62(11) . 1_655
N1 Cd1 O4 84.30(11) . 1_655
N1 Cd1 N4 172.96(12) . 4_475
N1 Cd1 N6 95.65(11) . 1_465
O3 Cd1 O2 161.53(9) 1_655 .
O3 Cd1 O4 53.33(9) 1_655 1_655
O4 Cd1 O2 144.98(8) 1_655 .
N4 Cd1 O2 91.73(10) 4_475 .
N4 Cd1 O3 91.23(11) 4_475 1_655
N4 Cd1 O4 88.66(11) 4_475 1_655
N4 Cd1 N6 89.37(11) 4_475 1_465
N6 Cd1 O2 80.01(10) 1_465 .
N6 Cd1 O3 81.80(11) 1_465 1_655
N6 Cd1 O4 135.01(10) 1_465 1_655
C5 S1 C2 91.84(18) . .
C1 O1 Cd1 98.1(2) . .
C9 N1 Cd1 118.8(3) . .
C9 N1 C8 105.6(3) . .
C8 N1 Cd1 131.4(3) . .
C1 O2 Cd1 83.7(2) . .
C6 O3 Cd1 96.3(2) . 1_455
C6 O4 Cd1 85.4(2) . 1_455
C29 N4 Cd1 128.4(2) . 4_676
C28 N4 Cd1 125.4(2) . 4_676
C28 N4 C29 106.2(3) . .
C39 N6 Cd1 122.1(3) . 1_645
C39 N6 C38 105.6(3) . .
C38 N6 Cd1 128.3(3) . 1_645
C30 N3 C25 126.2(3) . .
C28 N3 C25 126.8(3) . .
C28 N3 C30 106.9(3) . .
C39 N5 C34 126.8(3) . .
C39 N5 C37 105.9(4) . .
C37 N5 C34 126.6(4) . .
C9 N2 C10 125.8(3) . .
C9 N2 C7 107.1(3) . .
C7 N2 C10 126.9(3) . .
C6 C5 S1 117.9(3) . .
C4 C5 S1 111.8(3) . .
C4 C5 C6 130.1(3) . .
C23 C22 C18 120.9(3) . .
C23 C22 C27 118.5(3) . .
C27 C22 C18 120.5(3) . .
C1 C2 S1 119.1(3) . .
C3 C2 S1 111.3(3) . .
C3 C2 C1 129.6(4) . .
C26 C25 N3 119.2(3) . .
C26 C25 C24 121.0(3) . .
C24 C25 N3 119.9(3) . .
O1 C1 C2 116.8(3) . .
O2 C1 O1 124.9(3) . .
O2 C1 C2 118.3(3) . .
C20 C19 C18 121.2(3) . .
C29 C30 N3 106.2(3) . .
C15 C10 N2 118.9(4) . .
C15 C10 C11 121.5(4) . .
C11 C10 N2 119.6(4) . .
C19 C18 C22 118.9(3) . .
C17 C18 C22 121.9(3) . .
C17 C18 C19 119.2(3) . .
C24 C23 C22 121.2(3) . .
N6 C39 N5 112.0(4) . .
C30 C29 N4 109.7(3) . .
C26 C27 C22 121.4(3) . .
C19 C20 C31 121.8(3) . .
C19 C20 C21 118.5(3) . .
C21 C20 C31 119.7(3) . .
O3 C6 C5 115.4(3) . .
O4 C6 O3 124.9(3) . .
O4 C6 C5 119.8(4) . .
N1 C9 N2 111.7(4) . .
C33 C34 N5 121.7(4) . .
C33 C34 C35 119.0(4) . .
C35 C34 N5 119.2(4) . .
C31 C36 C35 122.2(4) . .
C36 C31 C20 121.4(4) . .
C32 C31 C20 122.8(4) . .
C32 C31 C36 115.8(4) . .
C14 C13 C16 120.1(4) . .
C14 C13 C12 118.6(4) . .
C12 C13 C16 121.3(4) . .
C25 C26 C27 118.6(3) . .
N4 C28 N3 111.0(3) . .
C23 C24 C25 119.3(3) . .
C5 C4 C3 112.4(4) . .
C20 C21 C16 121.2(3) . .
C18 C17 C16 120.9(3) . .
C2 C3 C4 112.6(4) . .
C21 C16 C13 119.3(3) . .
C17 C16 C13 121.7(3) . .
C17 C16 C21 119.0(3) . .
C7 C8 N1 109.8(4) . .
C15 C14 C13 121.5(4) . .
C8 C7 N2 105.8(4) . .
C10 C15 C14 119.3(4) . .
C11 C12 C13 120.3(4) . .
C34 C33 C32 120.7(5) . .
C34 C35 C36 120.8(4) . .
C38 C37 N5 106.3(4) . .
C10 C11 C12 118.8(4) . .
C37 C38 N6 110.1(4) . .
C31 C32 C33 121.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.306(2) .
Cd1 N1 2.289(3) .
Cd1 O2 2.620(3) .
Cd1 O3 2.348(3) 1_655
Cd1 O4 2.590(3) 1_655
Cd1 N4 2.308(3) 4_475
Cd1 N6 2.334(3) 1_465
S1 C5 1.707(4) .
S1 C2 1.727(4) .
O1 C1 1.257(5) .
N1 C9 1.317(5) .
N1 C8 1.370(5) .
O2 C1 1.254(5) .
O3 Cd1 2.348(3) 1_455
O3 C6 1.260(5) .
O4 Cd1 2.590(3) 1_455
O4 C6 1.252(5) .
N4 Cd1 2.308(3) 4_676
N4 C29 1.370(5) .
N4 C28 1.316(5) .
N6 Cd1 2.334(3) 1_645
N6 C39 1.315(5) .
N6 C38 1.359(5) .
N3 C25 1.434(4) .
N3 C30 1.381(5) .
N3 C28 1.350(5) .
N5 C39 1.346(5) .
N5 C34 1.434(5) .
N5 C37 1.382(6) .
N2 C10 1.438(5) .
N2 C9 1.340(5) .
N2 C7 1.376(5) .
C5 C6 1.505(5) .
C5 C4 1.360(6) .
C22 C18 1.493(5) .
C22 C23 1.385(5) .
C22 C27 1.397(5) .
C2 C1 1.490(5) .
C2 C3 1.355(6) .
C25 C26 1.388(5) .
C25 C24 1.390(5) .
C19 C18 1.405(5) .
C19 C20 1.395(5) .
C30 C29 1.351(5) .
C10 C15 1.372(6) .
C10 C11 1.382(6) .
C18 C17 1.389(5) .
C23 C24 1.383(5) .
C27 C26 1.388(5) .
C20 C31 1.490(5) .
C20 C21 1.400(5) .
C34 C33 1.331(7) .
C34 C35 1.342(6) .
C36 C31 1.368(6) .
C36 C35 1.378(6) .
C31 C32 1.365(6) .
C13 C16 1.489(5) .
C13 C14 1.381(6) .
C13 C12 1.403(6) .
C4 C3 1.427(5) .
C21 C16 1.400(5) .
C17 C16 1.397(5) .
C8 C7 1.359(6) .
C14 C15 1.378(6) .
C12 C11 1.399(6) .
C33 C32 1.400(7) .
C37 C38 1.351(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 747 167 ' '
2 0.500 0.000 0.500 747 167 ' '
