#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:20:29 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244124.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_7244124
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            'C58 H102 Cd2 Cl8 N34 O34'
_chemical_formula_weight         2328.16
_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                 90.460(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1506(13)
_cell_length_b                   14.5033(14)
_cell_length_c                   22.5841(17)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.28
_cell_volume                     4634.8(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59188
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2383
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1190P)²+12.5558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                7199
_reflns_number_total             8630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01513c2.cif
_cod_data_source_block           p
_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               7244124
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 0.1100(2) 0.1086(2) 0.46606(13) 0.0470(8) Uani 1 1 d . . .
O2 O 0.6718(2) 0.1898(2) 0.29600(14) 0.0450(8) Uani 1 1 d . . .
O3 O 0.6229(2) 0.3166(2) 0.60522(14) 0.0482(8) Uani 1 1 d . . .
O4 O 0.6730(2) 0.0991(2) 0.72534(14) 0.0458(8) Uani 1 1 d . . .
O5 O 0.4390(2) 0.1005(2) 0.23571(13) 0.0403(7) Uani 1 1 d . . .
O6 O 0.2355(2) 0.3095(2) 0.42396(12) 0.0396(7) Uani 1 1 d . . .
O7 O 0.4505(2) 0.4011(2) 0.48129(12) 0.0377(7) Uani 1 1 d . . .
O8 O 0.1554(3) -0.1038(2) 0.58536(14) 0.0527(9) Uani 1 1 d . . .
N1 N 0.1513(2) -0.1541(2) 0.48817(14) 0.0336(7) Uani 1 1 d . . .
N2 N 0.7923(2) 0.2465(2) 0.44199(14) 0.0328(7) Uani 1 1 d . . .
N3 N 0.1292(2) 0.0960(2) 0.36502(14) 0.0335(8) Uani 1 1 d . . .
N4 N 0.3254(2) 0.3388(2) 0.34052(14) 0.0314(7) Uani 1 1 d . . .
N5 N 0.7922(2) 0.1141(2) 0.65629(14) 0.0307(7) Uani 1 1 d . . .
N6 N 0.2075(2) 0.2366(2) 0.33508(15) 0.0330(7) Uani 1 1 d . . .
N7 N 0.4731(2) 0.3949(2) 0.38071(14) 0.0301(7) Uani 1 1 d . . .
N8 N 0.5985(2) 0.3871(2) 0.44008(14) 0.0305(7) Uani 1 1 d . . .
N9 N 0.2157(2) 0.0130(2) 0.28917(14) 0.0295(7) Uani 1 1 d . . .
N10 N 0.5584(2) 0.3020(2) 0.30918(13) 0.0300(7) Uani 1 1 d . . .
N11 N 0.7612(2) 0.2379(2) 0.58694(14) 0.0321(7) Uani 1 1 d . . .
N12 N 0.7022(2) 0.3298(2) 0.51645(14) 0.0311(7) Uani 1 1 d . . .
N13 N 0.1197(3) -0.0315(2) 0.41834(14) 0.0326(8) Uani 1 1 d . . .
N14 N 0.4109(2) 0.2493(2) 0.26753(14) 0.0314(7) Uani 1 1 d . . .
N15 N 0.2903(2) 0.1538(2) 0.25692(15) 0.0333(7) Uani 1 1 d . . .
N16 N 0.6886(2) 0.3065(3) 0.36425(15) 0.0347(8) Uani 1 1 d . . .
C1 C 0.6517(3) 0.4082(3) 0.49350(17) 0.0327(9) Uani 1 1 d . . .
H1A H 0.6963 0.4571 0.4851 0.039 Uiso 1 1 calc R . .
H1B H 0.6086 0.4306 0.5234 0.039 Uiso 1 1 calc R . .
C2 C 0.0835(3) -0.0864(3) 0.46697(18) 0.0355(9) Uani 1 1 d . . .
H2A H 0.0668 -0.0457 0.4994 0.043 Uiso 1 1 calc R . .
H2B H 0.0265 -0.1178 0.4540 0.043 Uiso 1 1 calc R . .
C3 C 0.7818(3) 0.2131(3) 0.64777(17) 0.0327(9) Uani 1 1 d . . .
H3A H 0.7313 0.2354 0.6728 0.039 Uiso 1 1 calc R . .
H3B H 0.8398 0.2435 0.6602 0.039 Uiso 1 1 calc R . .
C4 C 0.1196(3) 0.0628(3) 0.42123(17) 0.0314(9) Uani 1 1 d . . .
C5 C 0.7852(3) 0.2864(3) 0.38210(17) 0.0366(9) Uani 1 1 d . . .
H5A H 0.8219 0.3428 0.3808 0.044 Uiso 1 1 calc R . .
H5B H 0.8124 0.2435 0.3540 0.044 Uiso 1 1 calc R . .
C6 C 0.2456(3) 0.2383(3) 0.27516(16) 0.0284(8) Uani 1 1 d . . .
H6A H 0.1983 0.2591 0.2462 0.034 Uiso 1 1 calc R . .
C7 C 0.7947(3) 0.3053(3) 0.49414(16) 0.0294(8) Uani 1 1 d . . .
H7A H 0.8347 0.3597 0.4883 0.035 Uiso 1 1 calc R . .
C8 C 0.5019(3) 0.3948(3) 0.43861(17) 0.0291(8) Uani 1 1 d . . .
C9 C 0.1197(3) 0.1928(3) 0.35037(19) 0.0339(9) Uani 1 1 d . . .
H9A H 0.0759 0.1990 0.3173 0.041 Uiso 1 1 calc R . .
H9B H 0.0927 0.2249 0.3839 0.041 Uiso 1 1 calc R . .
C10 C 0.2540(3) 0.2959(3) 0.37202(17) 0.0298(8) Uani 1 1 d . . .
C11 C 0.6425(3) 0.2592(3) 0.32063(17) 0.0335(9) Uani 1 1 d . . .
C12 C 0.3295(3) 0.3071(3) 0.28012(16) 0.0300(8) Uani 1 1 d . . .
H12A H 0.3233 0.3580 0.2518 0.036 Uiso 1 1 calc R . .
C13 C 0.6392(3) 0.3895(3) 0.38167(16) 0.0285(8) Uani 1 1 d . . .
H13A H 0.6783 0.4446 0.3760 0.034 Uiso 1 1 calc R . .
C14 C 0.3777(3) 0.4163(3) 0.36257(18) 0.0315(8) Uani 1 1 d . . .
H14A H 0.3444 0.4421 0.3961 0.038 Uiso 1 1 calc R . .
H14B H 0.3797 0.4632 0.3320 0.038 Uiso 1 1 calc R . .
C15 C 0.6886(3) 0.2972(3) 0.57273(17) 0.0325(9) Uani 1 1 d . . .
C16 C 0.5047(3) 0.2846(3) 0.25589(16) 0.0325(9) Uani 1 1 d . . .
H16A H 0.5385 0.2405 0.2317 0.039 Uiso 1 1 calc R . .
H16B H 0.4992 0.3415 0.2335 0.039 Uiso 1 1 calc R . .
C17 C 0.1282(3) 0.0238(3) 0.32094(17) 0.0277(8) Uani 1 1 d . . .
H17A H 0.0739 0.0295 0.2939 0.033 Uiso 1 1 calc R . .
C18 C 0.5518(2) 0.3897(3) 0.34000(16) 0.0273(8) Uani 1 1 d . . .
H18A H 0.5525 0.4420 0.3125 0.033 Uiso 1 1 calc R . .
C19 C 0.3852(3) 0.1621(3) 0.25252(16) 0.0312(8) Uani 1 1 d . . .
C20 C 0.1229(3) -0.0654(3) 0.35845(16) 0.0278(8) Uani 1 1 d . . .
H20A H 0.0665 -0.1016 0.3485 0.033 Uiso 1 1 calc R . .
C21 C 0.1652(3) -0.2408(3) 0.45739(16) 0.0288(8) Uani 1 1 d . . .
H21A H 0.1057 -0.2645 0.4409 0.035 Uiso 1 1 calc R . .
C23 C 0.2403(3) 0.0709(3) 0.24012(16) 0.0326(9) Uani 1 1 d . . .
H23A H 0.1830 0.0881 0.2190 0.039 Uiso 1 1 calc R . .
H23B H 0.2793 0.0359 0.2131 0.039 Uiso 1 1 calc R . .
C24 C 0.7415(3) 0.0695(3) 0.70023(16) 0.0297(8) Uani 1 1 d . . .
C49 C 0.1707(3) -0.1626(3) 0.54812(18) 0.0348(9) Uani 1 1 d . . .
Cd1 Cd 0.00702(3) 0.03005(3) 0.139571(17) 0.05192(13) Uani 1 1 d . . .
Cl1 Cl 0.14881(12) 0.03853(11) 0.07848(8) 0.0739(4) Uani 1 1 d . . .
Cl2 Cl -0.15257(11) 0.03379(11) 0.09923(8) 0.0729(4) Uani 1 1 d . . .
Cl3 Cl 0.02690(11) -0.10323(10) 0.20594(6) 0.0600(3) Uani 1 1 d . . .
Cl4 Cl 0.01582(11) 0.17987(11) 0.19330(8) 0.0718(4) Uani 1 1 d . . .
N01 N 0.3231(4) 0.2198(4) 0.0414(2) 0.0814(17) Uani 1 1 d . . .
H01B H 0.3233 0.1942 0.0056 0.122 Uiso 1 1 calc R . .
H01C H 0.2637 0.2291 0.0527 0.122 Uiso 1 1 calc R . .
H01D H 0.3518 0.1824 0.0671 0.122 Uiso 1 1 calc R . .
O10 O 0.3418(4) 0.3158(4) 0.1395(2) 0.0933(16) Uani 1 1 d . . .
O9 O 0.4251(15) 0.4227(7) 0.1051(4) 0.379(11) Uani 1 1 d . . .
H9C H 0.4161 0.4504 0.1378 0.455 Uiso 1 1 d R . .
C01 C 0.3721(18) 0.3062(7) 0.0396(4) 0.297(13) Uani 1 1 d . . .
H01A H 0.4321 0.2748 0.0478 0.356 Uiso 1 1 calc R . .
C02 C 0.3751(11) 0.3507(6) 0.1008(3) 0.130(5) Uani 1 1 d . . .
C03 C 0.4127(9) 0.3503(12) -0.0111(5) 0.161(6) Uani 1 1 d . . .
H03A H 0.4572 0.3884 0.0116 0.193 Uiso 1 1 calc R . .
C05 C 0.4696(19) 0.3442(12) -0.0623(7) 0.35(2) Uani 1 1 d D . .
H05A H 0.5166 0.2973 -0.0566 0.520 Uiso 1 1 calc R . .
H05B H 0.5000 0.4024 -0.0690 0.520 Uiso 1 1 calc R . .
H05C H 0.4307 0.3289 -0.0959 0.520 Uiso 1 1 calc R . .
C04 C 0.3570(13) 0.4250(12) -0.0318(11) 0.396(17) Uani 1 1 d D . .
H04A H 0.3881 0.4541 -0.0644 0.593 Uiso 1 1 calc R . .
H04B H 0.3489 0.4689 -0.0004 0.593 Uiso 1 1 calc R . .
H04C H 0.2963 0.4026 -0.0444 0.593 Uiso 1 1 calc R . .
O1W O 0.4364(3) 0.1017(3) 0.10977(17) 0.0684(11) Uani 1 1 d . . .
H1WA H 0.4120 0.1209 0.1418 0.082 Uiso 1 1 d R . .
H1WB H 0.4819 0.0663 0.1192 0.082 Uiso 1 1 d R . .
O2W O 0.4191(5) 0.5129(4) 0.2040(3) 0.1038(18) Uani 1 1 d . . .
H2WA H 0.3834 0.5597 0.2002 0.125 Uiso 1 1 d R . .
H2WB H 0.4686 0.5297 0.2227 0.125 Uiso 1 1 d 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'
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
C49 N1 C21 111.4(3) . . ?
C49 N1 C2 120.5(3) . . ?
C21 N1 C2 121.4(3) . . ?
C49 N2 C7 113.0(3) 3_656 . ?
C49 N2 C5 122.1(3) 3_656 . ?
C7 N2 C5 120.9(3) . . ?
C4 N3 C17 112.6(3) . . ?
C4 N3 C9 123.0(3) . . ?
C17 N3 C9 123.0(3) . . ?
C10 N4 C14 123.3(3) . . ?
C10 N4 C12 112.2(3) . . ?
C14 N4 C12 123.7(3) . . ?
C24 N5 C20 112.0(3) . 3_656 ?
C24 N5 C3 120.1(3) . . ?
C20 N5 C3 122.6(3) 3_656 . ?
C10 N6 C9 123.0(3) . . ?
C10 N6 C6 112.1(3) . . ?
C9 N6 C6 123.7(3) . . ?
C8 N7 C14 122.9(3) . . ?
C8 N7 C18 112.4(3) . . ?
C14 N7 C18 123.5(3) . . ?
C8 N8 C13 112.4(3) . . ?
C8 N8 C1 120.9(3) . . ?
C13 N8 C1 123.2(3) . . ?
C24 N9 C23 122.7(3) 3_656 . ?
C24 N9 C17 113.0(3) 3_656 . ?
C23 N9 C17 122.3(3) . . ?
C11 N10 C16 122.2(3) . . ?
C11 N10 C18 111.6(3) . . ?
C16 N10 C18 121.1(3) . . ?
C15 N11 C3 121.4(3) . . ?
C15 N11 C21 111.1(3) . 3_656 ?
C3 N11 C21 121.4(3) . 3_656 ?
C15 N12 C1 122.3(3) . . ?
C15 N12 C7 111.8(3) . . ?
C1 N12 C7 121.0(3) . . ?
C4 N13 C20 112.7(3) . . ?
C4 N13 C2 120.7(3) . . ?
C20 N13 C2 122.5(3) . . ?
C19 N14 C16 121.9(3) . . ?
C19 N14 C12 112.0(3) . . ?
C16 N14 C12 124.1(3) . . ?
C19 N15 C6 112.5(3) . . ?
C19 N15 C23 122.7(3) . . ?
C6 N15 C23 124.6(3) . . ?
C11 N16 C13 112.7(3) . . ?
C11 N16 C5 122.9(3) . . ?
C13 N16 C5 123.2(3) . . ?
N12 C1 N8 112.7(3) . . ?
N12 C1 H1A 109.0 . . ?
N8 C1 H1A 109.0 . . ?
N12 C1 H1B 109.0 . . ?
N8 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 N13 112.6(3) . . ?
N1 C2 H2A 109.1 . . ?
N13 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N13 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N11 C3 N5 112.9(3) . . ?
N11 C3 H3A 109.0 . . ?
N5 C3 H3A 109.0 . . ?
N11 C3 H3B 109.0 . . ?
N5 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 N3 126.4(4) . . ?
O1 C4 N13 125.7(4) . . ?
N3 C4 N13 107.9(3) . . ?
N16 C5 N2 113.0(3) . . ?
N16 C5 H5A 109.0 . . ?
N2 C5 H5A 109.0 . . ?
N16 C5 H5B 109.0 . . ?
N2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N15 C6 N6 114.6(3) . . ?
N15 C6 C12 103.3(3) . . ?
N6 C6 C12 103.4(3) . . ?
N15 C6 H6A 111.6 . . ?
N6 C6 H6A 111.6 . . ?
C12 C6 H6A 111.6 . . ?
N12 C7 N2 114.2(3) . . ?
N12 C7 C21 103.3(3) . 3_656 ?
N2 C7 C21 103.0(3) . 3_656 ?
N12 C7 H7A 111.9 . . ?
N2 C7 H7A 111.9 . . ?
C21 C7 H7A 111.9 3_656 . ?
O7 C8 N7 125.7(4) . . ?
O7 C8 N8 126.1(4) . . ?
N7 C8 N8 108.2(3) . . ?
N6 C9 N3 113.8(3) . . ?
N6 C9 H9A 108.8 . . ?
N3 C9 H9A 108.8 . . ?
N6 C9 H9B 108.8 . . ?
N3 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O6 C10 N6 125.7(4) . . ?
O6 C10 N4 125.7(4) . . ?
N6 C10 N4 108.6(3) . . ?
O2 C11 N16 125.5(4) . . ?
O2 C11 N10 125.9(4) . . ?
N16 C11 N10 108.6(3) . . ?
N4 C12 N14 114.0(3) . . ?
N4 C12 C6 103.7(3) . . ?
N14 C12 C6 102.8(3) . . ?
N4 C12 H12A 111.9 . . ?
N14 C12 H12A 111.9 . . ?
C6 C12 H12A 111.9 . . ?
N8 C13 N16 115.1(3) . . ?
N8 C13 C18 103.5(3) . . ?
N16 C13 C18 102.8(3) . . ?
N8 C13 H13A 111.6 . . ?
N16 C13 H13A 111.6 . . ?
C18 C13 H13A 111.6 . . ?
N4 C14 N7 114.2(3) . . ?
N4 C14 H14A 108.7 . . ?
N7 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
N7 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O3 C15 N12 126.2(4) . . ?
O3 C15 N11 125.0(4) . . ?
N12 C15 N11 108.8(3) . . ?
N10 C16 N14 112.9(3) . . ?
N10 C16 H16A 109.0 . . ?
N14 C16 H16A 109.0 . . ?
N10 C16 H16B 109.0 . . ?
N14 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N9 C17 N3 114.7(3) . . ?
N9 C17 C20 103.1(3) . . ?
N3 C17 C20 103.2(3) . . ?
N9 C17 H17A 111.7 . . ?
N3 C17 H17A 111.7 . . ?
C20 C17 H17A 111.7 . . ?
N7 C18 N10 113.7(3) . . ?
N7 C18 C13 103.2(3) . . ?
N10 C18 C13 103.6(3) . . ?
N7 C18 H18A 111.9 . . ?
N10 C18 H18A 111.9 . . ?
C13 C18 H18A 111.9 . . ?
O5 C19 N15 124.9(4) . . ?
O5 C19 N14 125.9(4) . . ?
N15 C19 N14 109.2(3) . . ?
N5 C20 N13 114.8(3) 3_656 . ?
N5 C20 C17 103.9(3) 3_656 . ?
N13 C20 C17 103.3(3) . . ?
N5 C20 H20A 111.4 3_656 . ?
N13 C20 H20A 111.4 . . ?
C17 C20 H20A 111.4 . . ?
N1 C21 N11 113.9(3) . 3_656 ?
N1 C21 C7 103.7(3) . 3_656 ?
N11 C21 C7 104.2(3) 3_656 3_656 ?
N1 C21 H21A 111.5 . . ?
N11 C21 H21A 111.5 3_656 . ?
C7 C21 H21A 111.5 3_656 . ?
N9 C23 N15 114.0(3) . . ?
N9 C23 H23A 108.8 . . ?
N15 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
N15 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O4 C24 N9 126.1(4) . 3_656 ?
O4 C24 N5 126.2(4) . . ?
N9 C24 N5 107.7(3) 3_656 . ?
O8 C49 N2 126.2(4) . 3_656 ?
O8 C49 N1 125.3(4) . . ?
N2 C49 N1 108.5(3) 3_656 . ?
Cl2 Cd1 Cl1 123.47(7) . . ?
Cl2 Cd1 Cl3 110.33(5) . . ?
Cl1 Cd1 Cl3 107.02(5) . . ?
Cl2 Cd1 Cl4 101.88(5) . . ?
Cl1 Cd1 Cl4 101.11(6) . . ?
Cl3 Cd1 Cl4 112.54(5) . . ?
C01 N01 H01B 109.5 . . ?
C01 N01 H01C 109.5 . . ?
H01B N01 H01C 109.5 . . ?
C01 N01 H01D 109.5 . . ?
H01B N01 H01D 109.5 . . ?
H01C N01 H01D 109.5 . . ?
C02 O9 H9C 111.6 . . ?
C03 C01 N01 127.6(9) . . ?
C03 C01 C02 121.7(11) . . ?
N01 C01 C02 110.7(8) . . ?
C03 C01 H01A 90.4 . . ?
N01 C01 H01A 90.4 . . ?
C02 C01 H01A 90.4 . . ?
O10 C02 O9 123.6(8) . . ?
O10 C02 C01 120.6(9) . . ?
O9 C02 C01 115.4(10) . . ?
C04 C03 C05 95.5(13) . . ?
C04 C03 C01 112.2(16) . . ?
C05 C03 C01 149.0(16) . . ?
C04 C03 H03A 95.4 . . ?
C05 C03 H03A 95.4 . . ?
C01 C03 H03A 95.4 . . ?
C03 C05 H05A 109.5 . . ?
C03 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C03 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
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 . . ?
H1WA O1W H1WB 107.3 . . ?
H2WA O2W H2WB 108.0 . . ?
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 C4 1.219(5) . ?
O2 C11 1.224(5) . ?
O3 C15 1.221(5) . ?
O4 C24 1.206(5) . ?
O5 C19 1.236(5) . ?
O6 C10 1.220(5) . ?
O7 C8 1.215(5) . ?
O8 C49 1.218(5) . ?
N1 C49 1.385(5) . ?
N1 C21 1.451(5) . ?
N1 C2 1.451(5) . ?
N2 C49 1.343(5) 3_656 ?
N2 C7 1.455(5) . ?
N2 C5 1.474(5) . ?
N3 C4 1.365(5) . ?
N3 C17 1.445(5) . ?
N3 C9 1.449(5) . ?
N4 C10 1.387(5) . ?
N4 C14 1.433(5) . ?
N4 C12 1.441(5) . ?
N5 C24 1.389(5) . ?
N5 C20 1.434(5) 3_656 ?
N5 C3 1.456(5) . ?
N6 C10 1.364(5) . ?
N6 C9 1.440(5) . ?
N6 C6 1.461(5) . ?
N7 C8 1.367(5) . ?
N7 C14 1.441(5) . ?
N7 C18 1.452(5) . ?
N8 C8 1.373(5) . ?
N8 C13 1.444(5) . ?
N8 C1 1.449(5) . ?
N9 C24 1.361(5) 3_656 ?
N9 C23 1.436(5) . ?
N9 C17 1.444(5) . ?
N10 C11 1.364(5) . ?
N10 C16 1.441(5) . ?
N10 C18 1.454(5) . ?
N11 C15 1.376(5) . ?
N11 C3 1.448(5) . ?
N11 C21 1.451(5) 3_656 ?
N12 C15 1.371(5) . ?
N12 C1 1.437(5) . ?
N12 C7 1.451(5) . ?
N13 C4 1.370(5) . ?
N13 C20 1.440(5) . ?
N13 C2 1.452(5) . ?
N14 C19 1.358(5) . ?
N14 C16 1.448(5) . ?
N14 C12 1.455(5) . ?
N15 C19 1.353(5) . ?
N15 C6 1.441(5) . ?
N15 C23 1.444(5) . ?
N16 C11 1.364(5) . ?
N16 C13 1.448(5) . ?
N16 C5 1.451(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C12 1.553(5) . ?
C6 H6A 0.9800 . ?
C7 C21 1.545(5) 3_656 ?
C7 H7A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9800 . ?
C13 C18 1.549(5) . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.548(5) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C20 N5 1.434(5) 3_656 ?
C20 H20A 0.9800 . ?
C21 N11 1.451(5) 3_656 ?
C21 C7 1.545(5) 3_656 ?
C21 H21A 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N9 1.360(5) 3_656 ?
C49 N2 1.343(5) 3_656 ?
Cd1 Cl2 2.4289(15) . ?
Cd1 Cl1 2.4471(16) . ?
Cd1 Cl3 2.4609(14) . ?
Cd1 Cl4 2.4913(15) . ?
N01 C01 1.433(14) . ?
N01 H01B 0.8900 . ?
N01 H01C 0.8900 . ?
N01 H01D 0.8900 . ?
O10 C02 1.117(10) . ?
O9 C02 1.265(14) . ?
O9 H9C 0.8499 . ?
C01 C03 1.434(16) . ?
C01 C02 1.527(11) . ?
C01 H01A 0.9800 . ?
C03 C04 1.42(2) . ?
C03 C05 1.42(2) . ?
C03 H03A 0.9800 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C05 H05C 0.9600 . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C04 H04C 0.9600 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
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 0.136 0.404 1.142 123 51 ' '
2 0.136 0.096 0.642 123 51 ' '
3 -0.136 0.904 0.358 123 54 ' '
4 -0.136 0.596 -0.142 123 52 ' '
