#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:20:29 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244125.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_7244125
loop_
_publ_author_name
'Zhang, Zeng-Hui'
'Lin, Rui-Lian'
'Yu, Xiang-Yun'
'Chen, Li-Xia'
'Tao, Zhu'
'Xiao, Xin'
'Wei, Gang'
'Redshaw, Carl'
'Liu, Jing-Xin'
_publ_section_title
;
 Encapsulation of l-valine, d-leucine and d-methionine by cucurbit[8]uril
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1035
_journal_page_last               1040
_journal_paper_doi               10.1039/D1CE01513C
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C60 H105 Cd2 Cl8 N34 O34'
_chemical_formula_weight         2355.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.564(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.075(5)
_cell_length_b                   14.636(4)
_cell_length_c                   22.677(7)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.30
_cell_volume                     4671(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            167900
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2413
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11610
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0697
_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)+(0.1360P)²+8.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                8087
_reflns_number_total             11610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01513c2.cif
_cod_data_source_block           p_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7244124--7244126.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7244125
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1536(2) 0.39235(19) 0.08649(12) 0.0527(8) Uani 1 1 d . . .
O2 O 0.1151(2) 0.60558(18) -0.03193(12) 0.0449(7) Uani 1 1 d . . .
O3 O 0.3253(2) 0.30712(18) 0.20294(12) 0.0432(6) Uani 1 1 d . . .
O4 O 0.3804(2) 0.1868(2) -0.10273(12) 0.0474(7) Uani 1 1 d . . .
O5 O 0.55045(18) 0.09900(18) 0.01857(11) 0.0389(6) Uani 1 1 d . . .
O6 O 0.76747(19) 0.18982(18) 0.07472(11) 0.0407(6) Uani 1 1 d . . .
O7 O 0.32819(19) 0.40082(18) -0.22443(12) 0.0433(6) Uani 1 1 d . . .
O8 O 0.55964(18) 0.39928(17) 0.26186(11) 0.0386(6) Uani 1 1 d . . .
N1 N 0.1502(2) 0.34461(19) -0.01109(13) 0.0346(7) Uani 1 1 d . . .
N2 N 0.3091(2) 0.1905(2) 0.13522(13) 0.0329(6) Uani 1 1 d . . .
N3 N 0.2049(2) 0.2506(2) 0.05815(12) 0.0326(6) Uani 1 1 d . . .
N4 N 0.58896(19) 0.25277(19) 0.22910(12) 0.0298(6) Uani 1 1 d . . .
N5 N 0.8706(2) 0.40649(18) 0.13312(13) 0.0319(6) Uani 1 1 d . . .
N6 N 0.7098(2) 0.34819(19) 0.24028(13) 0.0316(6) Uani 1 1 d . . .
N7 N 0.20842(19) 0.38504(18) -0.15540(12) 0.0290(6) Uani 1 1 d . . .
N8 N 0.78544(19) 0.48850(19) 0.20978(12) 0.0307(6) Uani 1 1 d . . .
N9 N 0.52858(19) 0.10598(19) 0.11857(12) 0.0302(6) Uani 1 1 d . . .
N10 N 0.7935(2) 0.2660(2) 0.16292(13) 0.0327(6) Uani 1 1 d . . .
N11 N 0.44036(19) 0.19654(18) 0.18954(11) 0.0285(6) Uani 1 1 d . . .
N12 N 0.67737(19) 0.16313(19) 0.15771(12) 0.0302(6) Uani 1 1 d . . .
N13 N 0.2969(2) 0.17092(19) -0.01620(12) 0.0318(6) Uani 1 1 d . . .
N14 N 0.2392(2) 0.26318(19) -0.08574(13) 0.0312(6) Uani 1 1 d . . .
N15 N 0.1211(2) 0.46716(18) -0.07993(12) 0.0316(6) Uani 1 1 d . . .
N16 N 0.40164(19) 0.11216(19) 0.05985(11) 0.0291(6) Uani 1 1 d . . .
C1 C 0.2188(3) 0.2874(2) -0.14657(14) 0.0333(8) Uani 1 1 d . . .
H1A H 0.2697 0.2651 -0.1712 0.040 Uiso 1 1 calc R . .
H1B H 0.1606 0.2572 -0.1590 0.040 Uiso 1 1 calc R . .
C2 C 0.2036(2) 0.1936(2) 0.00543(15) 0.0299(7) Uani 1 1 d . . .
H2A H 0.1634 0.1394 0.0101 0.036 Uiso 1 1 calc R . .
C3 C 0.6238(2) 0.0852(2) 0.13606(16) 0.0310(7) Uani 1 1 d . . .
H3A H 0.6567 0.0593 0.1026 0.037 Uiso 1 1 calc R . .
H3B H 0.6223 0.0390 0.1667 0.037 Uiso 1 1 calc R . .
C4 C 0.0838(3) 0.4122(2) -0.03155(16) 0.0374(8) Uani 1 1 d . . .
H4A H 0.0676 0.4522 0.0010 0.045 Uiso 1 1 calc R . .
H4B H 0.0260 0.3820 -0.0447 0.045 Uiso 1 1 calc R . .
C5 C 0.8727(2) 0.4775(2) 0.17745(15) 0.0280(7) Uani 1 1 d . . .
H5A H 0.9278 0.4715 0.2039 0.034 Uiso 1 1 calc R . .
C6 C 0.3482(2) 0.0918(2) 0.00619(15) 0.0324(7) Uani 1 1 d . . .
H6A H 0.3917 0.0704 -0.0237 0.039 Uiso 1 1 calc R . .
H6B H 0.3034 0.0431 0.0141 0.039 Uiso 1 1 calc R . .
C7 C 0.1644(2) 0.2599(2) -0.04259(15) 0.0294(7) Uani 1 1 d . . .
H7A H 0.1048 0.2372 -0.0599 0.035 Uiso 1 1 calc R . .
C8 C 0.3604(2) 0.1085(2) 0.11801(14) 0.0288(7) Uani 1 1 d . . .
H8A H 0.3222 0.0533 0.1235 0.035 Uiso 1 1 calc R . .
C9 C 0.8818(2) 0.3101(2) 0.14712(17) 0.0338(8) Uani 1 1 d . . .
H9A H 0.9083 0.2790 0.1133 0.041 Uiso 1 1 calc R . .
H9B H 0.9266 0.3039 0.1796 0.041 Uiso 1 1 calc R . .
C10 C 0.7556(2) 0.2638(2) 0.22226(14) 0.0291(7) Uani 1 1 d . . .
H10A H 0.8033 0.2436 0.2512 0.035 Uiso 1 1 calc R . .
C11 C 0.1685(3) 0.3334(3) 0.04857(16) 0.0359(8) Uani 1 1 d . . .
C12 C 0.6717(2) 0.1960(2) 0.21743(14) 0.0292(7) Uani 1 1 d . . .
H12A H 0.6778 0.1462 0.2461 0.035 Uiso 1 1 calc R . .
C13 C 0.4485(2) 0.1098(2) 0.15921(14) 0.0274(7) Uani 1 1 d . . .
H13A H 0.4487 0.0582 0.1867 0.033 Uiso 1 1 calc R . .
C14 C 0.3559(2) 0.2389(2) 0.17807(15) 0.0318(7) Uani 1 1 d . . .
C15 C 0.7481(2) 0.2054(2) 0.12647(14) 0.0298(7) Uani 1 1 d . . .
C16 C 0.4964(2) 0.2166(2) 0.24211(14) 0.0325(7) Uani 1 1 d . . .
H16A H 0.4623 0.2604 0.2660 0.039 Uiso 1 1 calc R . .
H16B H 0.5038 0.1611 0.2651 0.039 Uiso 1 1 calc R . .
C17 C 0.6140(2) 0.3388(2) 0.24486(13) 0.0295(7) Uani 1 1 d . . .
C18 C 0.7597(3) 0.4305(2) 0.25718(14) 0.0311(7) Uani 1 1 d . . .
H18A H 0.7201 0.4649 0.2840 0.037 Uiso 1 1 calc R . .
H18B H 0.8170 0.4134 0.2786 0.037 Uiso 1 1 calc R . .
C19 C 0.3125(2) 0.2049(2) -0.07117(15) 0.0311(7) Uani 1 1 d . . .
C20 C 0.1225(2) 0.4331(2) -0.13988(14) 0.0278(7) Uani 1 1 d . . .
H20A H 0.0656 0.3972 -0.1493 0.033 Uiso 1 1 calc R . .
C21 C 0.4985(2) 0.1053(2) 0.06100(15) 0.0299(7) Uani 1 1 d . . .
C22 C 0.2587(2) 0.4295(2) -0.19875(15) 0.0303(7) Uani 1 1 d . . .
C23 C 0.2120(2) 0.2098(3) 0.11702(15) 0.0348(8) Uani 1 1 d . . .
H23A H 0.1837 0.2510 0.1453 0.042 Uiso 1 1 calc R . .
H23B H 0.1759 0.1534 0.1174 0.042 Uiso 1 1 calc R . .
C24 C 0.1219(2) 0.5608(2) -0.07721(15) 0.0314(7) Uani 1 1 d . . .
O02 O 0.3322(3) 0.6988(3) 0.14728(14) 0.0741(11) Uani 1 1 d . . .
O01 O 0.4026(7) 0.5834(4) 0.1096(2) 0.225(4) Uani 1 1 d . . .
H01F H 0.4004 0.5613 0.1442 0.271 Uiso 1 1 d R . .
N01 N 0.3165(3) 0.7898(3) 0.04619(15) 0.0523(9) Uani 1 1 d . . .
H01A H 0.3161 0.8136 0.0101 0.078 Uiso 1 1 calc R . .
H01B H 0.3462 0.8278 0.0709 0.078 Uiso 1 1 calc R . .
H01C H 0.2571 0.7813 0.0580 0.078 Uiso 1 1 calc R . .
C06 C 0.3626(5) 0.6606(4) 0.1073(2) 0.0733(16) Uani 1 1 d . . .
C05 C 0.3659(7) 0.7028(4) 0.0455(2) 0.107(3) Uani 1 1 d D . .
H05A H 0.4317 0.7245 0.0455 0.128 Uiso 1 1 calc R . .
C04 C 0.5378(6) 0.6405(5) -0.0559(4) 0.122(3) Uani 1 1 d . . .
H04A H 0.5685 0.6791 -0.0274 0.183 Uiso 1 1 calc R . .
H04B H 0.5416 0.6682 -0.0942 0.183 Uiso 1 1 calc R . .
H04C H 0.5689 0.5821 -0.0566 0.183 Uiso 1 1 calc R . .
C03 C 0.4422(6) 0.6288(9) -0.0408(4) 0.210(5) Uani 1 1 d D . .
H03A H 0.4237 0.6815 -0.0650 0.252 Uiso 1 1 calc RD . .
C02 C 0.3883(6) 0.5658(8) -0.0805(5) 0.150(4) Uani 1 1 d . . .
H02A H 0.3248 0.5585 -0.0660 0.225 Uiso 1 1 calc R . .
H02B H 0.4194 0.5075 -0.0813 0.225 Uiso 1 1 calc R . .
H02C H 0.3858 0.5909 -0.1196 0.225 Uiso 1 1 calc R . .
C01 C 0.3681(9) 0.6481(8) 0.0004(4) 0.308(7) Uani 1 1 d D . .
H01D H 0.3145 0.6669 -0.0240 0.370 Uiso 1 1 calc RD . .
H01E H 0.3510 0.5889 0.0162 0.370 Uiso 1 1 calc R . .
Cd1 Cd 0.00604(2) 0.97003(2) 0.140429(16) 0.05183(10) Uani 1 1 d . . .
Cl1 Cl -0.15382(10) 0.96507(9) 0.09949(8) 0.0797(4) Uani 1 1 d . . .
Cl2 Cl 0.14810(10) 0.96249(9) 0.07897(7) 0.0719(4) Uani 1 1 d . . .
Cl3 Cl 0.01640(9) 0.82048(9) 0.19339(7) 0.0720(4) Uani 1 1 d . . .
Cl4 Cl 0.02435(10) 1.10266(8) 0.20664(5) 0.0628(3) Uani 1 1 d . . .
O1W O 0.4407(3) 0.9012(2) 0.11349(14) 0.0609(9) Uani 1 1 d . . .
O2W O 0.4132(3) 0.4910(3) 0.2074(2) 0.0824(12) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
C11 N1 C4 120.8(3) . . ?
C11 N1 C7 110.8(3) . . ?
C4 N1 C7 121.6(3) . . ?
C14 N2 C23 123.2(3) . . ?
C14 N2 C8 112.4(3) . . ?
C23 N2 C8 123.5(3) . . ?
C11 N3 C2 112.6(3) . . ?
C11 N3 C23 122.8(3) . . ?
C2 N3 C23 120.9(3) . . ?
C17 N4 C16 121.4(3) . . ?
C17 N4 C12 111.8(3) . . ?
C16 N4 C12 123.7(3) . . ?
C24 N5 C5 113.2(3) 3_665 . ?
C24 N5 C9 122.4(3) 3_665 . ?
C5 N5 C9 123.0(3) . . ?
C17 N6 C18 123.0(3) . . ?
C17 N6 C10 112.2(3) . . ?
C18 N6 C10 124.5(3) . . ?
C22 N7 C20 112.3(3) . . ?
C22 N7 C1 120.8(3) . . ?
C20 N7 C1 122.0(3) . . ?
C22 N8 C18 122.9(3) 3_665 . ?
C22 N8 C5 112.9(3) 3_665 . ?
C18 N8 C5 122.8(3) . . ?
C21 N9 C3 123.0(3) . . ?
C21 N9 C13 111.6(3) . . ?
C3 N9 C13 124.1(3) . . ?
C15 N10 C9 122.5(3) . . ?
C15 N10 C10 111.8(3) . . ?
C9 N10 C10 124.2(3) . . ?
C14 N11 C13 112.4(3) . . ?
C14 N11 C16 122.0(3) . . ?
C13 N11 C16 121.5(3) . . ?
C15 N12 C12 112.4(3) . . ?
C15 N12 C3 123.8(3) . . ?
C12 N12 C3 123.2(3) . . ?
C19 N13 C2 112.4(3) . . ?
C19 N13 C6 121.8(3) . . ?
C2 N13 C6 121.0(3) . . ?
C19 N14 C7 111.5(3) . . ?
C19 N14 C1 121.4(3) . . ?
C7 N14 C1 120.9(3) . . ?
C24 N15 C20 112.7(3) . . ?
C24 N15 C4 121.2(3) . . ?
C20 N15 C4 121.5(3) . . ?
C21 N16 C8 112.9(3) . . ?
C21 N16 C6 120.5(3) . . ?
C8 N16 C6 123.1(3) . . ?
N7 C1 N14 113.0(3) . . ?
N7 C1 H1A 109.0 . . ?
N14 C1 H1A 109.0 . . ?
N7 C1 H1B 109.0 . . ?
N14 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N13 C2 N3 113.9(3) . . ?
N13 C2 C7 102.9(3) . . ?
N3 C2 C7 102.6(3) . . ?
N13 C2 H2A 112.2 . . ?
N3 C2 H2A 112.2 . . ?
C7 C2 H2A 112.2 . . ?
N9 C3 N12 114.2(3) . . ?
N9 C3 H3A 108.7 . . ?
N12 C3 H3A 108.7 . . ?
N9 C3 H3B 108.7 . . ?
N12 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 N15 112.6(3) . . ?
N1 C4 H4A 109.1 . . ?
N15 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N15 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N8 C5 N5 114.9(3) . . ?
N8 C5 C20 103.0(2) . 3_665 ?
N5 C5 C20 102.9(3) . 3_665 ?
N8 C5 H5A 111.8 . . ?
N5 C5 H5A 111.8 . . ?
C20 C5 H5A 111.8 3_665 . ?
N13 C6 N16 112.4(3) . . ?
N13 C6 H6A 109.1 . . ?
N16 C6 H6A 109.1 . . ?
N13 C6 H6B 109.1 . . ?
N16 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N14 C7 N1 114.3(3) . . ?
N14 C7 C2 103.8(3) . . ?
N1 C7 C2 103.8(3) . . ?
N14 C7 H7A 111.5 . . ?
N1 C7 H7A 111.5 . . ?
C2 C7 H7A 111.5 . . ?
N16 C8 N2 114.7(3) . . ?
N16 C8 C13 103.0(3) . . ?
N2 C8 C13 103.0(3) . . ?
N16 C8 H8A 111.8 . . ?
N2 C8 H8A 111.8 . . ?
C13 C8 H8A 111.8 . . ?
N10 C9 N5 113.3(3) . . ?
N10 C9 H9A 108.9 . . ?
N5 C9 H9A 108.9 . . ?
N10 C9 H9B 108.9 . . ?
N5 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N10 C10 N6 114.2(3) . . ?
N10 C10 C12 103.6(3) . . ?
N6 C10 C12 103.0(3) . . ?
N10 C10 H10A 111.8 . . ?
N6 C10 H10A 111.8 . . ?
C12 C10 H10A 111.8 . . ?
O1 C11 N3 126.0(3) . . ?
O1 C11 N1 124.5(3) . . ?
N3 C11 N1 109.5(3) . . ?
N12 C12 N4 114.4(3) . . ?
N12 C12 C10 103.4(3) . . ?
N4 C12 C10 103.5(3) . . ?
N12 C12 H12A 111.6 . . ?
N4 C12 H12A 111.6 . . ?
C10 C12 H12A 111.6 . . ?
N11 C13 N9 113.4(3) . . ?
N11 C13 C8 103.4(2) . . ?
N9 C13 C8 103.7(3) . . ?
N11 C13 H13A 111.9 . . ?
N9 C13 H13A 111.9 . . ?
C8 C13 H13A 111.9 . . ?
O3 C14 N11 126.2(3) . . ?
O3 C14 N2 125.5(3) . . ?
N11 C14 N2 108.2(3) . . ?
O6 C15 N10 126.2(3) . . ?
O6 C15 N12 125.3(3) . . ?
N10 C15 N12 108.5(3) . . ?
N4 C16 N11 113.0(3) . . ?
N4 C16 H16A 109.0 . . ?
N11 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
N11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O8 C17 N4 126.1(3) . . ?
O8 C17 N6 124.7(3) . . ?
N4 C17 N6 109.2(3) . . ?
N8 C18 N6 115.1(3) . . ?
N8 C18 H18A 108.5 . . ?
N6 C18 H18A 108.5 . . ?
N8 C18 H18B 108.5 . . ?
N6 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O4 C19 N13 126.0(3) . . ?
O4 C19 N14 125.4(3) . . ?
N13 C19 N14 108.6(3) . . ?
N7 C20 N15 114.5(3) . . ?
N7 C20 C5 103.5(2) . 3_665 ?
N15 C20 C5 103.0(2) . 3_665 ?
N7 C20 H20A 111.7 . . ?
N15 C20 H20A 111.7 . . ?
C5 C20 H20A 111.7 3_665 . ?
O5 C21 N16 126.7(3) . . ?
O5 C21 N9 124.9(3) . . ?
N16 C21 N9 108.5(3) . . ?
O7 C22 N8 125.3(3) . 3_665 ?
O7 C22 N7 126.8(3) . . ?
N8 C22 N7 107.9(3) 3_665 . ?
N2 C23 N3 113.2(3) . . ?
N2 C23 H23A 108.9 . . ?
N3 C23 H23A 108.9 . . ?
N2 C23 H23B 108.9 . . ?
N3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
O2 C24 N5 127.0(3) . 3_665 ?
O2 C24 N15 124.9(3) . . ?
N5 C24 N15 108.1(3) 3_665 . ?
C06 O01 H01F 110.9 . . ?
C05 N01 H01A 109.5 . . ?
C05 N01 H01B 109.5 . . ?
H01A N01 H01B 109.5 . . ?
C05 N01 H01C 109.5 . . ?
H01A N01 H01C 109.5 . . ?
H01B N01 H01C 109.5 . . ?
O02 C06 O01 124.9(5) . . ?
O02 C06 C05 122.6(5) . . ?
O01 C06 C05 112.4(5) . . ?
C01 C05 N01 124.3(7) . . ?
C01 C05 C06 118.2(7) . . ?
N01 C05 C06 109.0(4) . . ?
C01 C05 H05A 99.7 . . ?
N01 C05 H05A 99.7 . . ?
C06 C05 H05A 99.7 . . ?
C03 C04 H04A 109.5 . . ?
C03 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
C03 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
C04 C03 C01 147.2(10) . . ?
C04 C03 C02 114.4(7) . . ?
C01 C03 C02 98.3(8) . . ?
C04 C03 H03A 91.1 . . ?
C01 C03 H03A 91.1 . . ?
C02 C03 H03A 91.1 . . ?
C03 C02 H02A 109.5 . . ?
C03 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C03 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C05 C01 C03 131.1(12) . . ?
C05 C01 H01D 104.5 . . ?
C03 C01 H01D 104.5 . . ?
C05 C01 H01E 104.5 . . ?
C03 C01 H01E 104.5 . . ?
H01D C01 H01E 105.6 . . ?
Cl1 Cd1 Cl2 122.66(6) . . ?
Cl1 Cd1 Cl4 110.33(5) . . ?
Cl2 Cd1 Cl4 107.50(5) . . ?
Cl1 Cd1 Cl3 101.95(5) . . ?
Cl2 Cd1 Cl3 100.93(5) . . ?
Cl4 Cd1 Cl3 113.05(5) . . ?
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
O1 C11 1.237(4) . ?
O2 C24 1.223(4) . ?
O3 C14 1.226(4) . ?
O4 C19 1.228(4) . ?
O5 C21 1.218(4) . ?
O6 C15 1.229(4) . ?
O7 C22 1.218(4) . ?
O8 C17 1.234(4) . ?
N1 C11 1.384(5) . ?
N1 C4 1.435(4) . ?
N1 C7 1.446(4) . ?
N2 C14 1.366(5) . ?
N2 C23 1.451(4) . ?
N2 C8 1.456(4) . ?
N3 C11 1.333(5) . ?
N3 C2 1.458(4) . ?
N3 C23 1.465(4) . ?
N4 C17 1.354(4) . ?
N4 C16 1.440(4) . ?
N4 C12 1.456(4) . ?
N5 C24 1.360(4) 3_665 ?
N5 C5 1.446(4) . ?
N5 C9 1.454(4) . ?
N6 C17 1.361(4) . ?
N6 C18 1.445(4) . ?
N6 C10 1.453(4) . ?
N7 C22 1.380(4) . ?
N7 C20 1.445(4) . ?
N7 C1 1.450(4) . ?
N8 C22 1.373(4) 3_665 ?
N8 C18 1.419(4) . ?
N8 C5 1.445(4) . ?
N9 C21 1.368(4) . ?
N9 C3 1.427(4) . ?
N9 C13 1.464(4) . ?
N10 C15 1.367(4) . ?
N10 C9 1.448(4) . ?
N10 C10 1.453(4) . ?
N11 C14 1.364(4) . ?
N11 C13 1.449(4) . ?
N11 C16 1.453(4) . ?
N12 C15 1.374(4) . ?
N12 C12 1.440(4) . ?
N12 C3 1.451(4) . ?
N13 C19 1.362(4) . ?
N13 C2 1.445(4) . ?
N13 C6 1.453(4) . ?
N14 C19 1.376(4) . ?
N14 C7 1.446(4) . ?
N14 C1 1.450(4) . ?
N15 C24 1.372(4) . ?
N15 C20 1.448(4) . ?
N15 C4 1.462(5) . ?
N16 C21 1.367(4) . ?
N16 C8 1.447(4) . ?
N16 C6 1.455(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.555(5) . ?
C2 H2A 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C20 1.563(4) 3_665 ?
C5 H5A 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9800 . ?
C8 C13 1.545(5) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.546(5) . ?
C10 H10A 0.9800 . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C5 1.563(4) 3_665 ?
C20 H20A 0.9800 . ?
C22 N8 1.373(4) 3_665 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N5 1.360(4) 3_665 ?
O02 C06 1.151(6) . ?
O01 C06 1.263(7) . ?
O01 H01F 0.8499 . ?
N01 C05 1.450(7) . ?
N01 H01A 0.8900 . ?
N01 H01B 0.8900 . ?
N01 H01C 0.8900 . ?
C06 C05 1.533(7) . ?
C05 C01 1.301(10) . ?
C05 H05A 0.9800 . ?
C04 C03 1.402(11) . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C04 H04C 0.9600 . ?
C03 C01 1.435(9) . ?
C03 C02 1.490(13) . ?
C03 H03A 0.9800 . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C01 H01D 0.9700 . ?
C01 H01E 0.9700 . ?
Cd1 Cl1 2.4268(16) . ?
Cd1 Cl2 2.4509(16) . ?
Cd1 Cl4 2.4660(13) . ?
Cd1 Cl3 2.5002(14) . ?
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 -0.138 0.407 -0.144 125 55 ' '
2 -0.138 0.093 0.356 125 56 ' '
3 0.137 0.907 0.644 125 54 ' '
4 0.137 0.593 1.144 125 54 ' '
