#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:39:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059329.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_7059329
loop_
_publ_author_name
'Xu, Weitao'
'Deng, Xinyu'
'Xiao, Xin'
'Bian, Bing'
'Chen, Qing'
'Dalgarno, Scott J.'
'Tao, Zhu'
'Redshaw, Carl'
_publ_section_title
;
 Supramolecular assemblies controlled by cucurbit[n]uril size (n = 6, 7, 8
 and 10)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4311
_journal_page_last               4318
_journal_paper_doi               10.1039/D0NJ00087F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C16 H19 N2), Cd Cl4'
_chemical_formula_sum            'C32 H38 Cd Cl4 N4'
_chemical_formula_weight         732.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.789(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.476(4)
_cell_length_b                   16.376(3)
_cell_length_c                   18.658(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.49
_cell_volume                     6723.2(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54015
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8326.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+7.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4425
_reflns_number_total             6596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00087f2.cif
_cod_data_source_block           G
_cod_depositor_comments
;Adding full bibliography for 7059329--7059331.cif.

 Adding full bibliography for 7059329--7059331.cif.
;
_cod_original_cell_volume        6723.1(18)
_cod_database_code               7059329
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C32B \\sim C30B \\sim C31B \\sim C29B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C31A) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C30B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C32A, C31B, C30A, C29A, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29B, C32B, C30B, C31A, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(C32B)=
 Sof(H32A)=Sof(H32B)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C23(H23A,H23B), C29B(H29A,H29B), C30B(H30A,H30B), C31B(H31A,H31B), C32B(H32A,
 H32B), C32A(H32C,H32D), C31A(H31C,H31D), C30A(H30C,H30D), C29A(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38126(15) 0.6878(2) 0.5064(2) 0.0499(8) Uani 1 1 d . . . . .
C2 C 0.36245(15) 0.6705(2) 0.4210(2) 0.0527(9) Uani 1 1 d . . . . .
H2 H 0.388262 0.642403 0.412951 0.063 Uiso 1 1 calc R . . . .
C3 C 0.30607(16) 0.6942(2) 0.3478(2) 0.0604(10) Uani 1 1 d . . . . .
H3 H 0.293864 0.682053 0.290489 0.072 Uiso 1 1 calc R . . . .
C4 C 0.26797(17) 0.7356(2) 0.3588(3) 0.0652(11) Uani 1 1 d . . . . .
H4 H 0.229633 0.751161 0.309007 0.078 Uiso 1 1 calc R . . . .
C5 C 0.28601(19) 0.7543(2) 0.4428(3) 0.0709(11) Uani 1 1 d . . . . .
H5 H 0.260099 0.783062 0.450206 0.085 Uiso 1 1 calc R . . . .
C6 C 0.34272(19) 0.7304(2) 0.5170(3) 0.0628(10) Uani 1 1 d . . . . .
H6 H 0.354877 0.743159 0.574095 0.075 Uiso 1 1 calc R . . . .
C7 C 0.44210(16) 0.6587(2) 0.5857(2) 0.0675(11) Uani 1 1 d . . . . .
H7A H 0.469991 0.656059 0.570116 0.081 Uiso 1 1 calc R . . . .
H7B H 0.458281 0.697410 0.634412 0.081 Uiso 1 1 calc R . . . .
C8 C 0.42437(14) 0.5703(2) 0.6742(2) 0.0506(8) Uani 1 1 d . . . . .
H8 H 0.421168 0.617387 0.698930 0.061 Uiso 1 1 calc R . . . .
C9 C 0.41578(14) 0.4977(2) 0.6981(2) 0.0499(9) Uani 1 1 d . . . . .
H9 H 0.407331 0.495413 0.739418 0.060 Uiso 1 1 calc R . . . .
C10 C 0.41936(13) 0.4244(2) 0.66129(18) 0.0437(8) Uani 1 1 d . . . . .
C11 C 0.43325(15) 0.4340(2) 0.6002(2) 0.0533(9) Uani 1 1 d . . . . .
H11 H 0.436359 0.388224 0.573689 0.064 Uiso 1 1 calc R . . . .
C12 C 0.44201(15) 0.5086(3) 0.5800(2) 0.0562(10) Uani 1 1 d . . . . .
H12 H 0.451560 0.513110 0.540062 0.067 Uiso 1 1 calc R . . . .
C13 C 0.39342(16) 0.3406(2) 0.7431(2) 0.0597(9) Uani 1 1 d . U . . .
H13A H 0.360358 0.376624 0.727465 0.072 Uiso 1 1 calc R . . . .
H13B H 0.427791 0.350624 0.804772 0.072 Uiso 1 1 calc R . . . .
C14 C 0.37391(19) 0.2524(3) 0.7295(3) 0.0781(12) Uani 1 1 d . U . . .
H14A H 0.330567 0.247152 0.682929 0.094 Uiso 1 1 calc R . . . .
H14B H 0.383663 0.228800 0.784356 0.094 Uiso 1 1 calc R . . . .
C15 C 0.4098(2) 0.2116(2) 0.7020(3) 0.0814(12) Uani 1 1 d . U . . .
H15A H 0.389554 0.162353 0.667810 0.098 Uiso 1 1 calc R . . . .
H15B H 0.450357 0.197580 0.754031 0.098 Uiso 1 1 calc R . . . .
C16 C 0.41218(18) 0.2751(2) 0.6451(2) 0.0672(11) Uani 1 1 d . U . . .
H16A H 0.449325 0.270208 0.650183 0.081 Uiso 1 1 calc R . . . .
H16B H 0.377616 0.269896 0.582658 0.081 Uiso 1 1 calc R . . . .
C17 C 0.24149(15) 0.9686(2) 0.0489(2) 0.0526(9) Uani 1 1 d . . . . .
C18 C 0.25042(17) 0.8915(2) 0.0331(2) 0.0655(10) Uani 1 1 d . . . . .
H18 H 0.246816 0.848407 0.062143 0.079 Uiso 1 1 calc R . . . .
C19 C 0.26448(18) 0.8748(3) -0.0240(3) 0.0731(11) Uani 1 1 d . . . . .
H19 H 0.271357 0.821198 -0.032151 0.088 Uiso 1 1 calc R . . . .
C20 C 0.2685(2) 0.9357(3) -0.0685(3) 0.0855(13) Uani 1 1 d . . . . .
H20 H 0.278777 0.924522 -0.106784 0.103 Uiso 1 1 calc R . . . .
C21 C 0.2574(3) 1.0137(3) -0.0573(4) 0.121(2) Uani 1 1 d . . . . .
H21 H 0.258719 1.056101 -0.089321 0.145 Uiso 1 1 calc R . . . .
C22 C 0.2441(2) 1.0297(3) 0.0022(3) 0.0998(16) Uani 1 1 d . . . . .
H22 H 0.236743 1.083120 0.010164 0.120 Uiso 1 1 calc R . . . .
C23 C 0.22554(17) 0.9854(3) 0.1118(2) 0.0717(11) Uani 1 1 d . . . . .
H23A H 0.207006 1.039013 0.098698 0.086 Uiso 1 1 calc R . . . .
H23B H 0.195732 0.945617 0.101220 0.086 Uiso 1 1 calc R . . . .
C24 C 0.31529(19) 1.0467(2) 0.2467(3) 0.0708(11) Uani 1 1 d . . . . .
H24 H 0.308881 1.092305 0.212298 0.085 Uiso 1 1 calc R . . . .
C25 C 0.36120(18) 1.0478(2) 0.3345(3) 0.0684(11) Uani 1 1 d . . . . .
H25 H 0.385561 1.094078 0.359436 0.082 Uiso 1 1 calc R . . . .
C26 C 0.37317(17) 0.9802(2) 0.3894(3) 0.0559(9) Uani 1 1 d . . . . .
C27 C 0.33647(18) 0.9116(2) 0.3442(2) 0.0611(10) Uani 1 1 d . . . . .
H27 H 0.344012 0.863179 0.375306 0.073 Uiso 1 1 calc R . . . .
C28 C 0.29046(18) 0.9155(2) 0.2562(3) 0.0632(10) Uani 1 1 d . . . . .
H28 H 0.266029 0.869645 0.228521 0.076 Uiso 1 1 calc R . . . .
C29B C 0.4464(13) 1.0556(13) 0.5211(10) 0.095(4) Uani 0.58(3) 1 d . U P A 2
H29A H 0.419999 1.103075 0.497204 0.113 Uiso 0.58(3) 1 calc R . P A 2
H29B H 0.480967 1.064390 0.520320 0.113 Uiso 0.58(3) 1 calc R . P A 2
C30B C 0.4674(10) 1.0284(10) 0.6242(8) 0.122(4) Uani 0.58(3) 1 d . U P A 2
H30A H 0.503194 1.058065 0.671328 0.146 Uiso 0.58(3) 1 calc R . P A 2
H30B H 0.434729 1.037324 0.629448 0.146 Uiso 0.58(3) 1 calc R . P A 2
C31B C 0.4552(12) 0.9487(13) 0.6296(10) 0.103(4) Uani 0.42(3) 1 d . U P A 1
H31A H 0.483004 0.913931 0.680447 0.124 Uiso 0.42(3) 1 calc R . P A 1
H31B H 0.422990 0.967145 0.632825 0.124 Uiso 0.42(3) 1 calc R . P A 1
C32B C 0.4245(14) 0.9166(12) 0.5331(16) 0.090(5) Uani 0.58(3) 1 d . U P A 2
H32A H 0.431802 0.866353 0.513462 0.108 Uiso 0.58(3) 1 calc R . P A 2
H32B H 0.389593 0.908881 0.533377 0.108 Uiso 0.58(3) 1 calc R . P A 2
Cd1 Cd 0.40497(2) 0.70077(2) 0.88420(2) 0.04785(10) Uani 1 1 d . . . . .
Cl1 Cl 0.31904(4) 0.74546(5) 0.88256(5) 0.0540(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49568(4) 0.74425(7) 1.02976(6) 0.0693(3) Uani 1 1 d . . . . .
Cl3 Cl 0.40090(6) 0.55262(6) 0.86842(7) 0.0804(3) Uani 1 1 d . . . . .
Cl4 Cl 0.40392(4) 0.76477(6) 0.76422(6) 0.0633(3) Uani 1 1 d . . . . .
N1 N 0.43751(11) 0.57729(18) 0.61542(17) 0.0517(7) Uani 1 1 d . . . . .
N2 N 0.41031(12) 0.35245(17) 0.68254(16) 0.0499(7) Uani 1 1 d . . . . .
N3 N 0.27837(14) 0.9823(2) 0.2070(2) 0.0588(8) Uani 1 1 d . . . . .
N4 N 0.41436(14) 0.98093(18) 0.4769(2) 0.0678(8) Uani 1 1 d . U . . .
C32A C 0.4295(19) 0.9052(16) 0.539(2) 0.086(6) Uani 0.42(3) 1 d . U P A 1
H32C H 0.393362 0.873613 0.517868 0.104 Uiso 0.42(3) 1 calc R . P A 1
H32D H 0.459612 0.870040 0.543305 0.104 Uiso 0.42(3) 1 calc R . P A 1
C31A C 0.4804(8) 0.9401(8) 0.6264(7) 0.111(4) Uani 0.58(3) 1 d . U P A 2
H31C H 0.481850 0.911488 0.673175 0.133 Uiso 0.58(3) 1 calc R . P A 2
H31D H 0.517866 0.930847 0.633290 0.133 Uiso 0.58(3) 1 calc R . P A 2
C30A C 0.4909(9) 1.0264(12) 0.6220(11) 0.097(4) Uani 0.42(3) 1 d . U P A 1
H30C H 0.500937 1.068596 0.665376 0.117 Uiso 0.42(3) 1 calc R . P A 1
H30D H 0.527725 1.008405 0.630788 0.117 Uiso 0.42(3) 1 calc R . P A 1
C29A C 0.4508(18) 1.0524(17) 0.5403(17) 0.091(6) Uani 0.42(3) 1 d . U P A 1
H29C H 0.471347 1.081200 0.520021 0.109 Uiso 0.42(3) 1 calc R . P A 1
H29D H 0.423318 1.090358 0.539371 0.109 Uiso 0.42(3) 1 calc R . P A 1
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'
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
C2 C1 C6 118.8(3) . . ?
C2 C1 C7 120.0(3) . . ?
C6 C1 C7 121.1(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C7 C1 111.2(3) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 N1 122.2(3) . . ?
N1 C8 H8 118.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 115.4(3) . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 C11 122.3(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 N1 122.6(3) . . ?
N1 C12 H12 118.7 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
N2 C13 H13A 111.0 . . ?
N2 C13 H13B 111.0 . . ?
N2 C13 C14 103.9(3) . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C13 C14 C15 104.0(3) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C14 C15 C16 104.2(3) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N2 C16 C15 103.4(3) . . ?
N2 C16 H16A 111.1 . . ?
N2 C16 H16B 111.1 . . ?
C18 C17 C22 117.5(3) . . ?
C18 C17 C23 121.1(3) . . ?
C22 C17 C23 121.3(3) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(4) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.1(4) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C17 C23 H23A 108.9 . . ?
C17 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N3 C23 C17 113.4(3) . . ?
N3 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
C25 C24 H24 118.9 . . ?
N3 C24 H24 118.9 . . ?
N3 C24 C25 122.3(4) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 114.9(4) . . ?
N4 C26 C25 123.2(3) . . ?
N4 C26 C27 121.8(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 118.6 . . ?
N3 C28 C27 122.8(3) . . ?
N3 C28 H28 118.6 . . ?
H29A C29B H29B 110.1 . . ?
C30B C29B H29A 112.6 . . ?
C30B C29B H29B 112.6 . . ?
N4 C29B H29A 112.6 . . ?
N4 C29B H29B 112.6 . . ?
N4 C29B C30B 95.9(13) . . ?
C29B C30B H30A 111.5 . . ?
C29B C30B H30B 111.5 . . ?
H30A C30B H30B 109.3 . . ?
C31A C30B C29B 101.5(16) . . ?
C31A C30B H30A 111.5 . . ?
C31A C30B H30B 111.5 . . ?
H31A C31B H31B 109.6 . . ?
C32A C31B H31A 111.9 . . ?
C32A C31B H31B 111.9 . . ?
C32A C31B C30A 99.4(18) . . ?
C30A C31B H31A 111.9 . . ?
C30A C31B H31B 111.9 . . ?
H32A C32B H32B 108.7 . . ?
N4 C32B H32A 110.5 . . ?
N4 C32B H32B 110.5 . . ?
N4 C32B C31A 106.2(17) . . ?
C31A C32B H32A 110.5 . . ?
C31A C32B H32B 110.5 . . ?
Cl1 Cd1 Cl4 112.03(3) . . ?
Cl2 Cd1 Cl1 105.07(3) . . ?
Cl2 Cd1 Cl4 109.61(4) . . ?
Cl3 Cd1 Cl1 108.72(3) . . ?
Cl3 Cd1 Cl2 111.48(4) . . ?
Cl3 Cd1 Cl4 109.86(3) . . ?
C8 N1 C7 120.4(3) . . ?
C12 N1 C7 121.1(3) . . ?
C12 N1 C8 118.4(3) . . ?
C10 N2 C13 123.7(3) . . ?
C10 N2 C16 124.5(3) . . ?
C16 N2 C13 111.7(3) . . ?
C24 N3 C23 120.9(3) . . ?
C28 N3 C23 121.1(3) . . ?
C28 N3 C24 118.1(3) . . ?
C26 N4 C29B 119.6(8) . . ?
C26 N4 C32B 124.3(11) . . ?
C26 N4 C32A 123.8(13) . . ?
C26 N4 C29A 130.0(11) . . ?
C32B N4 C29B 115.6(13) . . ?
C29A N4 C32A 105.8(16) . . ?
C31B C32A N4 100.7(18) . . ?
C31B C32A H32C 111.6 . . ?
C31B C32A H32D 111.6 . . ?
N4 C32A H32C 111.6 . . ?
N4 C32A H32D 111.6 . . ?
H32C C32A H32D 109.4 . . ?
C30B C31A C32B 98.8(14) . . ?
C30B C31A H31C 112.0 . . ?
C30B C31A H31D 112.0 . . ?
C32B C31A H31C 112.0 . . ?
C32B C31A H31D 112.0 . . ?
H31C C31A H31D 109.7 . . ?
C31B C30A H30C 111.2 . . ?
C31B C30A H30D 111.2 . . ?
H30C C30A H30D 109.1 . . ?
C29A C30A C31B 103(2) . . ?
C29A C30A H30C 111.2 . . ?
C29A C30A H30D 111.2 . . ?
N4 C29A H29C 109.5 . . ?
N4 C29A H29D 109.5 . . ?
C30A C29A N4 111(2) . . ?
C30A C29A H29C 109.5 . . ?
C30A C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?
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
C1 C2 1.378(4) . ?
C1 C6 1.378(5) . ?
C1 C7 1.500(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.478(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.339(4) . ?
C8 N1 1.349(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(4) . ?
C10 C11 1.411(4) . ?
C10 N2 1.314(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.342(5) . ?
C12 H12 0.9300 . ?
C12 N1 1.346(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.508(5) . ?
C13 N2 1.470(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N2 1.463(4) . ?
C17 C18 1.353(5) . ?
C17 C22 1.356(5) . ?
C17 C23 1.503(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.345(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N3 1.475(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.341(5) . ?
C24 N3 1.338(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(5) . ?
C26 C27 1.403(5) . ?
C26 N4 1.316(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(5) . ?
C28 H28 0.9300 . ?
C28 N3 1.337(4) . ?
C29B H29A 0.9700 . ?
C29B H29B 0.9700 . ?
C29B C30B 1.70(3) . ?
C29B N4 1.443(18) . ?
C30B H30A 0.9700 . ?
C30B H30B 0.9700 . ?
C30B C31A 1.48(3) . ?
C31B H31A 0.9700 . ?
C31B H31B 0.9700 . ?
C31B C32A 1.56(4) . ?
C31B C30A 1.66(3) . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C32B N4 1.39(2) . ?
C32B C31A 1.53(3) . ?
Cd1 Cl1 2.4544(9) . ?
Cd1 Cl2 2.4469(10) . ?
Cd1 Cl3 2.4385(11) . ?
Cd1 Cl4 2.4562(9) . ?
N4 C32A 1.57(3) . ?
N4 C29A 1.53(3) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C29A 1.31(3) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
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
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C7 N1 C8 -87.4(4) . . . . ?
C1 C7 N1 C12 87.8(4) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C1 C7 N1 -90.7(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C6 C1 C7 N1 87.9(4) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 N2 -179.0(3) . . . . ?
C9 C8 N1 C7 175.4(3) . . . . ?
C9 C8 N1 C12 0.0(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C9 C10 N2 C13 2.4(5) . . . . ?
C9 C10 N2 C16 178.6(3) . . . . ?
C10 C11 C12 N1 -0.7(5) . . . . ?
C11 C10 N2 C13 -177.5(3) . . . . ?
C11 C10 N2 C16 -1.3(5) . . . . ?
C11 C12 N1 C7 -174.6(3) . . . . ?
C11 C12 N1 C8 0.8(5) . . . . ?
C13 C14 C15 C16 -36.3(4) . . . . ?
C14 C13 N2 C10 167.0(3) . . . . ?
C14 C13 N2 C16 -9.6(4) . . . . ?
C14 C15 C16 N2 29.9(4) . . . . ?
C15 C16 N2 C10 170.7(3) . . . . ?
C15 C16 N2 C13 -12.7(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C17 C23 N3 C24 82.3(4) . . . . ?
C17 C23 N3 C28 -98.3(4) . . . . ?
C18 C17 C22 C21 -2.1(7) . . . . ?
C18 C17 C23 N3 78.9(5) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C20 C21 C22 2.1(8) . . . . ?
C20 C21 C22 C17 -0.5(9) . . . . ?
C22 C17 C18 C19 3.2(6) . . . . ?
C22 C17 C23 N3 -104.9(5) . . . . ?
C23 C17 C18 C19 179.6(3) . . . . ?
C23 C17 C22 C21 -178.5(5) . . . . ?
C24 C25 C26 C27 4.1(5) . . . . ?
C24 C25 C26 N4 -174.2(4) . . . . ?
C25 C24 N3 C23 175.4(3) . . . . ?
C25 C24 N3 C28 -4.0(5) . . . . ?
C25 C26 C27 C28 -5.4(5) . . . . ?
C25 C26 N4 C29B 4.7(15) . . . . ?
C25 C26 N4 C32B 176.0(16) . . . . ?
C25 C26 N4 C32A -178(2) . . . . ?
C25 C26 N4 C29A 10(2) . . . . ?
C26 C27 C28 N3 2.2(6) . . . . ?
C26 N4 C32A C31B -155.0(16) . . . . ?
C26 N4 C29A C30A -174.8(18) . . . . ?
C27 C26 N4 C29B -173.5(15) . . . . ?
C27 C26 N4 C32B -2.2(17) . . . . ?
C27 C26 N4 C32A 4(2) . . . . ?
C27 C26 N4 C29A -168(2) . . . . ?
C27 C28 N3 C23 -176.8(3) . . . . ?
C27 C28 N3 C24 2.6(5) . . . . ?
C29B C30B C31A C32B -45(3) . . . . ?
C30B C29B N4 C26 158.7(9) . . . . ?
C30B C29B N4 C32B -13(2) . . . . ?
C31B C30A C29A N4 -35(4) . . . . ?
N1 C8 C9 C10 -0.9(5) . . . . ?
N2 C10 C11 C12 179.8(3) . . . . ?
N2 C13 C14 C15 28.0(4) . . . . ?
N3 C24 C25 C26 0.5(6) . . . . ?
N4 C26 C27 C28 172.9(3) . . . . ?
N4 C29B C30B C31A 37(2) . . . . ?
N4 C32B C31A C30B 39(3) . . . . ?
C32A C31B C30A C29A 46(4) . . . . ?
C32A N4 C29A C30A 12(4) . . . . ?
C31A C32B N4 C26 173.8(12) . . . . ?
C31A C32B N4 C29B -15(3) . . . . ?
C30A C31B C32A N4 -36(3) . . . . ?
C29A N4 C32A C31B 18(3) . . . . ?
