#------------------------------------------------------------------------------
#$Date: 2020-06-16 04:22:02 +0300 (Tue, 16 Jun 2020) $
#$Revision: 253164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240712.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_7240712
loop_
_publ_author_name
'wang, junjie'
'Wu, Fei-Fan'
'Su, Ning'
'Li, Pan-Pan'
'Wang, Si-Yin'
'Ma, Huiyan'
'Li, Yun-Wu'
'Yu, Mei-Hui'
_publ_section_title
;
 Luminescent coordination polymers constructed from mixed-ligand strategy
 for highly selective luminescence sensing of nitrobenzene, Fe3+ and
 Cr2O72- ions and photodegradation of rhodamine B
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00677G
_journal_year                    2020
_chemical_formula_sum            'C44 H34 Cd N10 O7'
_chemical_formula_weight         927.22
_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_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
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.86(3)
_cell_angle_beta                 91.05(3)
_cell_angle_gamma                98.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5280(15)
_cell_length_b                   10.290(2)
_cell_length_c                   31.911(6)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.36
_cell_volume                     2442.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            31997
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12022
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0441
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                10518
_reflns_number_total             12022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            d0ce00677g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7240712
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.06214(2) 1.024596(15) 0.233598(5) 0.01997(7) Uani 1 1 d . . .
O1W O 0.3631(3) 1.09794(17) 0.25163(6) 0.0249(4) Uani 1 1 d D . .
H1WA H 0.4459 1.0660 0.2391 0.037 Uiso 1 1 d RD . .
H1WB H 0.3898 1.1561 0.2709 0.037 Uiso 1 1 d RD . .
O2W O -0.2344(3) 0.9547(2) 0.21498(6) 0.0341(4) Uani 1 1 d D . .
H2WA H -0.2607 0.8964 0.1958 0.051 Uiso 1 1 d RD . .
H2WB H -0.3174 0.9865 0.2274 0.051 Uiso 1 1 d RD . .
N5 N 0.2215(3) 0.4225(2) 0.04527(6) 0.0217(4) Uani 1 1 d . . .
N1 N 0.1174(3) 0.87423(19) 0.18130(6) 0.0204(4) Uani 1 1 d . . .
N6 N 0.0488(3) 0.86383(19) 0.28399(6) 0.0197(4) Uani 1 1 d . . .
N10 N -0.1113(3) 0.6284(2) 0.41909(6) 0.0293(5) Uani 1 1 d . . .
C21 C -0.0182(3) 0.6763(2) 0.34693(7) 0.0199(4) Uani 1 1 d . . .
C7 C 0.1887(3) 0.4651(2) 0.08521(7) 0.0199(4) Uani 1 1 d . . .
C26 C -0.0548(3) 0.3504(2) 0.34874(7) 0.0207(5) Uani 1 1 d . . .
N4 N 0.2142(3) 0.6377(2) 0.04376(6) 0.0232(4) Uani 1 1 d . . .
C3 C 0.1629(3) 0.6936(2) 0.11780(7) 0.0203(4) Uani 1 1 d . . .
C8 C 0.1597(3) 0.3723(2) 0.11932(6) 0.0182(4) Uani 1 1 d . . .
N3 N 0.3510(3) 0.5290(2) -0.10783(6) 0.0234(4) Uani 1 1 d . . .
H3A H 0.3721 0.5284 -0.1342 0.028 Uiso 1 1 calc R . .
C24 C -0.0635(3) 0.5832(2) 0.38063(7) 0.0220(5) Uani 1 1 d . . .
N9 N -0.1402(3) 0.4110(2) 0.42044(6) 0.0310(5) Uani 1 1 d . . .
H9B H -0.1628 0.3322 0.4296 0.037 Uiso 1 1 calc R . .
C6 C 0.1854(3) 0.5985(2) 0.08428(7) 0.0217(5) Uani 1 1 d . . .
C25 C -0.0819(4) 0.4472(3) 0.38101(7) 0.0238(5) Uani 1 1 d . . .
C20 C -0.0643(3) 0.6455(2) 0.30499(6) 0.0175(4) Uani 1 1 d . . .
H20A H -0.1178 0.5608 0.2973 0.021 Uiso 1 1 calc R . .
C13 C 0.2365(3) 0.5284(2) 0.02156(7) 0.0219(5) Uani 1 1 d . . .
C19 C -0.0307(3) 0.7402(2) 0.27492(7) 0.0189(4) Uani 1 1 d . . .
H19A H -0.0642 0.7178 0.2472 0.023 Uiso 1 1 calc R . .
C1 C 0.2309(3) 0.7883(2) 0.18646(7) 0.0213(5) Uani 1 1 d . . .
H1A H 0.2962 0.7906 0.2115 0.026 Uiso 1 1 calc R . .
C2 C 0.2562(3) 0.6952(2) 0.15610(7) 0.0214(5) Uani 1 1 d . . .
H2A H 0.3340 0.6349 0.1612 0.026 Uiso 1 1 calc R . .
C15 C 0.3163(4) 0.4157(3) -0.04308(7) 0.0250(5) Uani 1 1 d . . .
H15A H 0.3181 0.3389 -0.0282 0.030 Uiso 1 1 calc R . .
C16 C 0.3540(4) 0.4203(3) -0.08553(7) 0.0248(5) Uani 1 1 d . . .
H16A H 0.3822 0.3453 -0.0989 0.030 Uiso 1 1 calc R . .
C27 C 0.0785(3) 0.3791(2) 0.31915(7) 0.0200(4) Uani 1 1 d . . .
H27A H 0.1550 0.4591 0.3204 0.024 Uiso 1 1 calc R . .
C12 C 0.0425(3) 0.3865(2) 0.15215(7) 0.0196(4) Uani 1 1 d . . .
H12A H -0.0169 0.4593 0.1535 0.024 Uiso 1 1 calc R . .
C9 C 0.2480(3) 0.2623(2) 0.11992(7) 0.0211(5) Uani 1 1 d . . .
H9A H 0.3256 0.2477 0.0986 0.025 Uiso 1 1 calc R . .
C31 C -0.1550(4) 0.5230(3) 0.44191(7) 0.0315(6) Uani 1 1 d . . .
C14 C 0.2756(3) 0.5295(3) -0.02337(7) 0.0221(5) Uani 1 1 d . . .
C18 C 0.2755(4) 0.6422(3) -0.04683(7) 0.0269(5) Uani 1 1 d . . .
H18A H 0.2490 0.7190 -0.0344 0.032 Uiso 1 1 calc R . .
C4 C 0.0478(4) 0.7855(2) 0.11203(7) 0.0250(5) Uani 1 1 d . . .
H4A H -0.0149 0.7883 0.0868 0.030 Uiso 1 1 calc R . .
C5 C 0.0274(4) 0.8731(2) 0.14454(7) 0.0253(5) Uani 1 1 d . . .
H5A H -0.0517 0.9333 0.1407 0.030 Uiso 1 1 calc R . .
C30 C -0.1623(4) 0.2274(3) 0.34569(8) 0.0268(5) Uani 1 1 d . . .
H30A H -0.2505 0.2032 0.3653 0.032 Uiso 1 1 calc R . .
C23 C 0.0960(4) 0.8939(2) 0.32411(8) 0.0253(5) Uani 1 1 d . . .
H23A H 0.1520 0.9788 0.3307 0.030 Uiso 1 1 calc R . .
C17 C 0.3151(4) 0.6388(3) -0.08887(7) 0.0269(5) Uani 1 1 d . . .
H17A H 0.3168 0.7147 -0.1044 0.032 Uiso 1 1 calc R . .
C22 C 0.0653(4) 0.8047(2) 0.35614(7) 0.0245(5) Uani 1 1 d . . .
H22A H 0.0999 0.8299 0.3836 0.029 Uiso 1 1 calc R . .
N8 N -0.3462(4) 0.5407(3) 0.56651(7) 0.0412(6) Uani 1 1 d . . .
C34 C -0.3421(5) 0.4256(4) 0.54723(9) 0.0484(9) Uani 1 1 d . . .
H34A H -0.3840 0.3490 0.5614 0.058 Uiso 1 1 calc R . .
C32 C -0.2174(4) 0.5273(3) 0.48543(7) 0.0352(7) Uani 1 1 d . . .
C35 C -0.2828(5) 0.6505(4) 0.54602(9) 0.0466(8) Uani 1 1 d . . .
H35A H -0.2828 0.7317 0.5592 0.056 Uiso 1 1 calc R . .
C36 C -0.2166(5) 0.6460(4) 0.50548(9) 0.0460(8) Uani 1 1 d . . .
H36A H -0.1720 0.7236 0.4921 0.055 Uiso 1 1 calc R . .
C33 C -0.2783(5) 0.4141(4) 0.50712(9) 0.0440(8) Uani 1 1 d . . .
H33A H -0.2765 0.3317 0.4949 0.053 Uiso 1 1 calc R . .
O5 O 0.4911(2) 0.38250(17) 0.36381(5) 0.0235(4) Uani 1 1 d . . .
H5B H 0.4775 0.4235 0.3855 0.035 Uiso 1 1 calc R . .
O2 O 0.5115(2) 0.89062(17) 0.27211(6) 0.0263(4) Uani 1 1 d . . .
O3 O 0.5955(3) 0.51716(19) 0.18446(5) 0.0299(4) Uani 1 1 d . . .
O4 O 0.5631(3) 0.31344(18) 0.20900(5) 0.0264(4) Uani 1 1 d . . .
O1 O 0.5265(3) 0.87724(18) 0.34163(6) 0.0314(4) Uani 1 1 d . . .
C39 C 0.5326(3) 0.6252(2) 0.26099(7) 0.0180(4) Uani 1 1 d . . .
H39A H 0.5384 0.6780 0.2375 0.022 Uiso 1 1 calc R . .
C44 C 0.5677(3) 0.4314(2) 0.21417(6) 0.0184(4) Uani 1 1 d . . .
C37 C 0.5177(3) 0.8269(2) 0.30535(8) 0.0219(5) Uani 1 1 d . . .
C40 C 0.5421(3) 0.4921(2) 0.25657(6) 0.0162(4) Uani 1 1 d . . .
C38 C 0.5145(3) 0.6799(2) 0.30058(7) 0.0169(4) Uani 1 1 d . . .
C41 C 0.5311(3) 0.4120(2) 0.29157(6) 0.0170(4) Uani 1 1 d . . .
H41A H 0.5394 0.3231 0.2886 0.020 Uiso 1 1 calc R . .
C43 C 0.5025(3) 0.5996(2) 0.33569(6) 0.0178(4) Uani 1 1 d . . .
H43A H 0.4910 0.6361 0.3622 0.021 Uiso 1 1 calc R . .
C42 C 0.5076(3) 0.4658(2) 0.33124(6) 0.0178(4) Uani 1 1 d . . .
N7 N -0.0106(3) 0.17093(19) 0.28443(6) 0.0222(4) Uani 1 1 d . . .
C29 C -0.1371(4) 0.1424(2) 0.31354(8) 0.0248(5) Uani 1 1 d . . .
H29A H -0.2109 0.0612 0.3118 0.030 Uiso 1 1 calc R . .
C28 C 0.0959(3) 0.2879(2) 0.28805(7) 0.0221(5) Uani 1 1 d . . .
H28A H 0.1859 0.3083 0.2686 0.026 Uiso 1 1 calc R . .
N2 N 0.1030(3) 0.18756(19) 0.18317(6) 0.0211(4) Uani 1 1 d . . .
C11 C 0.0156(3) 0.2921(2) 0.18244(7) 0.0213(5) Uani 1 1 d . . .
H11A H -0.0666 0.3011 0.2033 0.026 Uiso 1 1 calc R . .
C10 C 0.2189(3) 0.1760(2) 0.15244(8) 0.0236(5) Uani 1 1 d . . .
H10A H 0.2832 0.1057 0.1532 0.028 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'
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
_geom_angle_publ_flag
O2W Cd1 N6 90.51(8) . . ?
O2W Cd1 N7 93.01(8) . 1_565 ?
N6 Cd1 N7 89.15(7) . 1_565 ?
O2W Cd1 N2 94.25(8) . 1_565 ?
N6 Cd1 N2 174.95(7) . 1_565 ?
N7 Cd1 N2 92.26(7) 1_565 1_565 ?
O2W Cd1 O1W 179.09(6) . . ?
N6 Cd1 O1W 90.40(7) . . ?
N7 Cd1 O1W 87.05(7) 1_565 . ?
N2 Cd1 O1W 84.84(8) 1_565 . ?
O2W Cd1 N1 83.61(8) . . ?
N6 Cd1 N1 91.09(7) . . ?
N7 Cd1 N1 176.62(7) 1_565 . ?
N2 Cd1 N1 87.78(7) 1_565 . ?
O1W Cd1 N1 96.32(7) . . ?
Cd1 O1W H1WA 120.0 . . ?
Cd1 O1W H1WB 120.0 . . ?
H1WA O1W H1WB 120.0 . . ?
Cd1 O2W H2WA 119.8 . . ?
Cd1 O2W H2WB 120.2 . . ?
H2WA O2W H2WB 120.0 . . ?
C13 N5 C7 106.0(2) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Cd1 123.32(16) . . ?
C5 N1 Cd1 118.37(16) . . ?
C23 N6 C19 117.7(2) . . ?
C23 N6 Cd1 121.45(16) . . ?
C19 N6 Cd1 120.23(15) . . ?
C31 N10 C24 105.9(2) . . ?
C20 C21 C22 117.0(2) . . ?
C20 C21 C24 122.6(2) . . ?
C22 C21 C24 120.3(2) . . ?
C6 C7 N5 108.3(2) . . ?
C6 C7 C8 131.07(19) . . ?
N5 C7 C8 120.6(2) . . ?
C27 C26 C30 117.4(2) . . ?
C27 C26 C25 120.7(2) . . ?
C30 C26 C25 121.9(2) . . ?
C13 N4 C6 106.1(2) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C6 120.4(2) . . ?
C2 C3 C6 121.5(2) . . ?
C9 C8 C12 117.1(2) . . ?
C9 C8 C7 120.1(2) . . ?
C12 C8 C7 122.8(2) . . ?
C16 N3 C17 119.7(2) . . ?
C16 N3 H3A 120.2 . . ?
C17 N3 H3A 120.2 . . ?
N10 C24 C25 109.1(2) . . ?
N10 C24 C21 119.5(2) . . ?
C25 C24 C21 131.2(2) . . ?
C31 N9 C25 106.9(2) . . ?
C31 N9 H9B 126.5 . . ?
C25 N9 H9B 126.5 . . ?
N4 C6 C7 107.54(19) . . ?
N4 C6 C3 121.2(2) . . ?
C7 C6 C3 131.2(2) . . ?
N9 C25 C24 106.0(2) . . ?
N9 C25 C26 122.1(2) . . ?
C24 C25 C26 131.9(2) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
N5 C13 N4 112.1(2) . . ?
N5 C13 C14 124.7(2) . . ?
N4 C13 C14 123.1(2) . . ?
N6 C19 C20 122.6(2) . . ?
N6 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.9(2) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
N3 C16 C15 122.1(2) . . ?
N3 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C11 C12 C8 119.7(2) . . ?
C11 C12 H12A 120.1 . . ?
C8 C12 H12A 120.1 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N10 C31 N9 112.1(2) . . ?
N10 C31 C32 123.7(3) . . ?
N9 C31 C32 124.2(3) . . ?
C18 C14 C15 118.9(2) . . ?
C18 C14 C13 121.4(2) . . ?
C15 C14 C13 119.7(2) . . ?
C17 C18 C14 119.3(2) . . ?
C17 C18 H18A 120.4 . . ?
C14 C18 H18A 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C29 C30 C26 119.6(2) . . ?
C29 C30 H30A 120.2 . . ?
C26 C30 H30A 120.2 . . ?
N6 C23 C22 123.2(2) . . ?
N6 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
N3 C17 C18 121.7(2) . . ?
N3 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C34 N8 C35 117.9(2) . . ?
N8 C34 C33 123.3(3) . . ?
N8 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
C36 C32 C33 118.1(3) . . ?
C36 C32 C31 119.8(3) . . ?
C33 C32 C31 122.1(3) . . ?
N8 C35 C36 121.8(3) . . ?
N8 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C32 C36 C35 119.9(3) . . ?
C32 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C42 O5 H5B 109.5 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
O4 C44 O3 124.3(2) . . ?
O4 C44 C40 122.2(2) . . ?
O3 C44 C40 113.5(2) . . ?
O1 C37 O2 124.5(2) . . ?
O1 C37 C38 118.7(2) . . ?
O2 C37 C38 116.8(2) . . ?
C39 C40 C41 120.31(19) . . ?
C39 C40 C44 121.01(19) . . ?
C41 C40 C44 118.7(2) . . ?
C39 C38 C43 119.7(2) . . ?
C39 C38 C37 119.5(2) . . ?
C43 C38 C37 120.7(2) . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C42 C43 C38 120.35(19) . . ?
C42 C43 H43A 119.8 . . ?
C38 C43 H43A 119.8 . . ?
O5 C42 C43 123.09(19) . . ?
O5 C42 C41 117.2(2) . . ?
C43 C42 C41 119.7(2) . . ?
C28 N7 C29 117.3(2) . . ?
C28 N7 Cd1 117.08(16) . 1_545 ?
C29 N7 Cd1 125.17(16) . 1_545 ?
N7 C29 C30 123.1(2) . . ?
N7 C29 H29A 118.5 . . ?
C30 C29 H29A 118.5 . . ?
N7 C28 C27 123.3(2) . . ?
N7 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C10 N2 C11 117.4(2) . . ?
C10 N2 Cd1 118.33(16) . 1_545 ?
C11 N2 Cd1 124.25(15) . 1_545 ?
N2 C11 C12 122.8(2) . . ?
N2 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
N2 C10 C9 123.7(2) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2W 2.303(2) . ?
Cd1 N6 2.317(2) . ?
Cd1 N7 2.326(2) 1_565 ?
Cd1 N2 2.332(2) 1_565 ?
Cd1 O1W 2.335(2) . ?
Cd1 N1 2.344(2) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
N5 C13 1.328(3) . ?
N5 C7 1.380(3) . ?
N1 C1 1.330(3) . ?
N1 C5 1.343(3) . ?
N6 C23 1.341(3) . ?
N6 C19 1.346(3) . ?
N10 C31 1.319(4) . ?
N10 C24 1.379(3) . ?
C21 C20 1.396(3) . ?
C21 C22 1.398(3) . ?
C21 C24 1.461(3) . ?
C7 C6 1.378(3) . ?
C7 C8 1.456(3) . ?
C26 C27 1.392(3) . ?
C26 C30 1.395(3) . ?
C26 C25 1.461(3) . ?
N4 C13 1.354(3) . ?
N4 C6 1.371(3) . ?
C3 C4 1.388(4) . ?
C3 C2 1.397(3) . ?
C3 C6 1.469(3) . ?
C8 C9 1.398(3) . ?
C8 C12 1.402(3) . ?
N3 C16 1.338(3) . ?
N3 C17 1.339(3) . ?
N3 H3A 0.8600 . ?
C24 C25 1.386(4) . ?
N9 C31 1.352(4) . ?
N9 C25 1.378(3) . ?
N9 H9B 0.8600 . ?
C20 C19 1.377(3) . ?
C20 H20A 0.9300 . ?
C13 C14 1.469(3) . ?
C19 H19A 0.9300 . ?
C1 C2 1.388(3) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C15 C16 1.389(3) . ?
C15 C14 1.398(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C27 C28 1.378(3) . ?
C27 H27A 0.9300 . ?
C12 C11 1.376(3) . ?
C12 H12A 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H9A 0.9300 . ?
C31 C32 1.476(3) . ?
C14 C18 1.390(4) . ?
C18 C17 1.381(3) . ?
C18 H18A 0.9300 . ?
C4 C5 1.390(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C30 C29 1.373(3) . ?
C30 H30A 0.9300 . ?
C23 C22 1.383(4) . ?
C23 H23A 0.9300 . ?
C17 H17A 0.9300 . ?
C22 H22A 0.9300 . ?
N8 C34 1.331(5) . ?
N8 C35 1.342(5) . ?
C34 C33 1.385(4) . ?
C34 H34A 0.9300 . ?
C32 C36 1.370(5) . ?
C32 C33 1.385(5) . ?
C35 C36 1.397(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C33 H33A 0.9300 . ?
O5 C42 1.352(3) . ?
O5 H5B 0.8200 . ?
O2 C37 1.259(3) . ?
O3 C44 1.303(3) . ?
O4 C44 1.218(3) . ?
O1 C37 1.257(3) . ?
C39 C40 1.388(3) . ?
C39 C38 1.393(3) . ?
C39 H39A 0.9300 . ?
C44 C40 1.509(3) . ?
C37 C38 1.515(3) . ?
C40 C41 1.394(3) . ?
C38 C43 1.398(3) . ?
C41 C42 1.399(3) . ?
C41 H41A 0.9300 . ?
C43 C42 1.389(3) . ?
C43 H43A 0.9300 . ?
N7 C28 1.343(3) . ?
N7 C29 1.346(3) . ?
N7 Cd1 2.326(2) 1_545 ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
N2 C10 1.340(3) . ?
N2 C11 1.344(3) . ?
N2 Cd1 2.332(2) 1_545 ?
C11 H11A 0.9300 . ?
C10 H10A 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2W Cd1 N1 C1 -133.6(2) . . . . ?
N6 Cd1 N1 C1 -43.19(19) . . . . ?
N7 Cd1 N1 C1 -137.2(11) 1_565 . . . ?
N2 Cd1 N1 C1 131.89(19) 1_565 . . . ?
O1W Cd1 N1 C1 47.33(19) . . . . ?
O2W Cd1 N1 C5 45.13(19) . . . . ?
N6 Cd1 N1 C5 135.52(19) . . . . ?
N7 Cd1 N1 C5 41.5(12) 1_565 . . . ?
N2 Cd1 N1 C5 -49.40(19) 1_565 . . . ?
O1W Cd1 N1 C5 -133.96(18) . . . . ?
O2W Cd1 N6 C23 -125.9(2) . . . . ?
N7 Cd1 N6 C23 -32.9(2) 1_565 . . . ?
N2 Cd1 N6 C23 73.4(7) 1_565 . . . ?
O1W Cd1 N6 C23 54.2(2) . . . . ?
N1 Cd1 N6 C23 150.5(2) . . . . ?
O2W Cd1 N6 C19 44.60(18) . . . . ?
N7 Cd1 N6 C19 137.60(18) 1_565 . . . ?
N2 Cd1 N6 C19 -116.1(7) 1_565 . . . ?
O1W Cd1 N6 C19 -135.35(18) . . . . ?
N1 Cd1 N6 C19 -39.02(18) . . . . ?
C13 N5 C7 C6 -0.2(3) . . . . ?
C13 N5 C7 C8 178.2(2) . . . . ?
C6 C7 C8 C9 -149.3(3) . . . . ?
N5 C7 C8 C9 32.7(3) . . . . ?
C6 C7 C8 C12 31.8(4) . . . . ?
N5 C7 C8 C12 -146.2(2) . . . . ?
C31 N10 C24 C25 0.7(3) . . . . ?
C31 N10 C24 C21 176.2(2) . . . . ?
C20 C21 C24 N10 -143.4(2) . . . . ?
C22 C21 C24 N10 32.8(4) . . . . ?
C20 C21 C24 C25 31.0(4) . . . . ?
C22 C21 C24 C25 -152.9(3) . . . . ?
C13 N4 C6 C7 -0.9(3) . . . . ?
C13 N4 C6 C3 177.5(2) . . . . ?
N5 C7 C6 N4 0.7(3) . . . . ?
C8 C7 C6 N4 -177.5(2) . . . . ?
N5 C7 C6 C3 -177.4(3) . . . . ?
C8 C7 C6 C3 4.4(5) . . . . ?
C4 C3 C6 N4 47.3(4) . . . . ?
C2 C3 C6 N4 -132.4(3) . . . . ?
C4 C3 C6 C7 -134.8(3) . . . . ?
C2 C3 C6 C7 45.5(4) . . . . ?
C31 N9 C25 C24 0.1(3) . . . . ?
C31 N9 C25 C26 -178.6(2) . . . . ?
N10 C24 C25 N9 -0.5(3) . . . . ?
C21 C24 C25 N9 -175.3(3) . . . . ?
N10 C24 C25 C26 178.0(3) . . . . ?
C21 C24 C25 C26 3.3(5) . . . . ?
C27 C26 C25 N9 -147.8(3) . . . . ?
C30 C26 C25 N9 33.5(4) . . . . ?
C27 C26 C25 C24 33.8(4) . . . . ?
C30 C26 C25 C24 -144.9(3) . . . . ?
C22 C21 C20 C19 -1.3(4) . . . . ?
C24 C21 C20 C19 175.0(2) . . . . ?
C7 N5 C13 N4 -0.4(3) . . . . ?
C7 N5 C13 C14 178.7(2) . . . . ?
C6 N4 C13 N5 0.8(3) . . . . ?
C6 N4 C13 C14 -178.3(2) . . . . ?
C23 N6 C19 C20 -0.1(4) . . . . ?
Cd1 N6 C19 C20 -170.89(18) . . . . ?
C21 C20 C19 N6 1.0(4) . . . . ?
C5 N1 C1 C2 -2.0(4) . . . . ?
Cd1 N1 C1 C2 176.71(18) . . . . ?
N1 C1 C2 C3 2.0(4) . . . . ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C6 C3 C2 C1 179.3(2) . . . . ?
C17 N3 C16 C15 1.7(4) . . . . ?
C14 C15 C16 N3 -0.5(4) . . . . ?
C30 C26 C27 C28 1.4(4) . . . . ?
C25 C26 C27 C28 -177.3(2) . . . . ?
C9 C8 C12 C11 -1.7(3) . . . . ?
C7 C8 C12 C11 177.2(2) . . . . ?
C12 C8 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 C10 179.9(2) . . . . ?
C24 N10 C31 N9 -0.6(3) . . . . ?
C24 N10 C31 C32 -179.1(3) . . . . ?
C25 N9 C31 N10 0.3(3) . . . . ?
C25 N9 C31 C32 178.7(3) . . . . ?
C16 C15 C14 C18 -0.3(4) . . . . ?
C16 C15 C14 C13 -179.5(2) . . . . ?
N5 C13 C14 C18 174.9(3) . . . . ?
N4 C13 C14 C18 -6.1(4) . . . . ?
N5 C13 C14 C15 -5.9(4) . . . . ?
N4 C13 C14 C15 173.0(2) . . . . ?
C15 C14 C18 C17 0.1(4) . . . . ?
C13 C14 C18 C17 179.3(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C6 C3 C4 C5 179.1(2) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
Cd1 N1 C5 C4 -178.4(2) . . . . ?
C3 C4 C5 N1 1.2(4) . . . . ?
C27 C26 C30 C29 -1.9(4) . . . . ?
C25 C26 C30 C29 176.8(3) . . . . ?
C19 N6 C23 C22 -0.6(4) . . . . ?
Cd1 N6 C23 C22 170.2(2) . . . . ?
C16 N3 C17 C18 -1.9(4) . . . . ?
C14 C18 C17 N3 1.0(4) . . . . ?
N6 C23 C22 C21 0.2(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C24 C21 C22 C23 -175.6(2) . . . . ?
C35 N8 C34 C33 -1.0(6) . . . . ?
N10 C31 C32 C36 -6.0(5) . . . . ?
N9 C31 C32 C36 175.7(3) . . . . ?
N10 C31 C32 C33 173.7(3) . . . . ?
N9 C31 C32 C33 -4.5(5) . . . . ?
C34 N8 C35 C36 1.0(6) . . . . ?
C33 C32 C36 C35 -2.5(5) . . . . ?
C31 C32 C36 C35 177.3(3) . . . . ?
N8 C35 C36 C32 0.8(6) . . . . ?
N8 C34 C33 C32 -0.8(6) . . . . ?
C36 C32 C33 C34 2.5(5) . . . . ?
C31 C32 C33 C34 -177.3(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C38 C39 C40 C44 -178.0(2) . . . . ?
O4 C44 C40 C39 -174.4(2) . . . . ?
O3 C44 C40 C39 5.9(3) . . . . ?
O4 C44 C40 C41 6.7(3) . . . . ?
O3 C44 C40 C41 -173.1(2) . . . . ?
C40 C39 C38 C43 -1.2(3) . . . . ?
C40 C39 C38 C37 175.7(2) . . . . ?
O1 C37 C38 C39 -170.2(2) . . . . ?
O2 C37 C38 C39 9.7(3) . . . . ?
O1 C37 C38 C43 6.6(3) . . . . ?
O2 C37 C38 C43 -173.5(2) . . . . ?
C39 C40 C41 C42 1.0(3) . . . . ?
C44 C40 C41 C42 179.9(2) . . . . ?
C39 C38 C43 C42 -0.3(3) . . . . ?
C37 C38 C43 C42 -177.2(2) . . . . ?
C38 C43 C42 O5 -177.9(2) . . . . ?
C38 C43 C42 C41 2.2(3) . . . . ?
C40 C41 C42 O5 177.6(2) . . . . ?
C40 C41 C42 C43 -2.5(3) . . . . ?
C28 N7 C29 C30 1.0(4) . . . . ?
Cd1 N7 C29 C30 172.8(2) 1_545 . . . ?
C26 C30 C29 N7 0.7(4) . . . . ?
C29 N7 C28 C27 -1.5(4) . . . . ?
Cd1 N7 C28 C27 -174.01(19) 1_545 . . . ?
C26 C27 C28 N7 0.3(4) . . . . ?
C10 N2 C11 C12 -0.9(4) . . . . ?
Cd1 N2 C11 C12 -179.84(18) 1_545 . . . ?
C8 C12 C11 N2 2.8(4) . . . . ?
C11 N2 C10 C9 -2.2(4) . . . . ?
Cd1 N2 C10 C9 176.86(19) 1_545 . . . ?
C8 C9 C10 N2 3.2(4) . . . . ?
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
1 -0.052 0.000 0.000 288.3 71.0
2 -0.047 0.000 0.500 280.9 61.2
3 0.139 0.542 0.231 7.1 0.0
4 0.861 0.458 0.769 7.1 0.2
