#------------------------------------------------------------------------------
#$Date: 2021-01-17 06:47:41 +0200 (Sun, 17 Jan 2021) $
#$Revision: 261019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242109.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_7242109
loop_
_publ_author_name
'Meng, Ye'
'Zhao, Weiwei'
'Zheng, Jun'
'Jiang, Daofa'
'Gao, Jie'
'Jin, Yanmei'
'Ma, Peihua'
_publ_section_title
;
 Host--guest modes and supramolecular frameworks of complexes of
 tetramethyl cucurbit[6]uril with 4-chloroaniline and
 4,4′-diaminostilbene
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3470
_journal_page_last               3475
_journal_paper_doi               10.1039/D0RA09074C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(Cl4 Zn), C40 H44 N24 O12, 2(C14 H16 N2)'
_chemical_formula_sum            'C68 H76 Cl8 N28 O12 Zn2'
_chemical_formula_weight         1891.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26ftbt
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-17 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.417(14)
_cell_angle_beta                 100.443(15)
_cell_angle_gamma                107.344(14)
_cell_formula_units_Z            1
_cell_length_a                   11.664(5)
_cell_length_b                   14.379(7)
_cell_length_c                   15.558(7)
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.46
_cell_volume                     2359.5(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.382
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.7851.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3838
_reflns_number_total             8260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09074c3.cif
_cod_data_source_block           m_sq
_cod_original_cell_volume        2359.4(19)
_cod_database_code               7242109
_shelx_shelxl_version_number     2014/7
_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   0.856
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C28_$1 = C21-C21_$2
 1.34 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C16(H16A,H16B), C18(H18A,H18B),
 C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), N1(H1A,H1B,H1C), N14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Zn1 Zn 0.82034(12) 0.61421(9) 0.89742(8) 0.0777(5) Uani 1 1 d . . . . .
Cl1 Cl 0.8837(3) 0.6202(3) 0.7691(2) 0.1077(11) Uani 1 1 d . . . . .
Cl2 Cl 0.7471(8) 0.4523(3) 0.8932(3) 0.215(4) Uani 1 1 d . . . . .
Cl3 Cl 0.6868(4) 0.6953(3) 0.8996(3) 0.1255(14) Uani 1 1 d . . . . .
Cl4 Cl 0.9794(4) 0.6930(5) 1.0236(3) 0.168(2) Uani 1 1 d . . . . .
O1 O 0.5604(7) 0.0108(5) 0.2226(5) 0.079(2) Uani 1 1 d . . . . .
O2 O 0.7567(6) 0.2118(6) 0.3654(5) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.9037(7) 0.1669(6) 0.5565(6) 0.088(2) Uani 1 1 d . . . . .
O4 O 0.4964(8) 0.2296(6) 0.7276(5) 0.091(2) Uani 1 1 d . . . . .
O5 O 0.3601(7) 0.2800(6) 0.5369(5) 0.078(2) Uani 1 1 d . . . . .
O6 O 0.1633(7) 0.0755(6) 0.3947(5) 0.084(2) Uani 1 1 d . . . . .
N2 N 0.3494(7) -0.0519(6) 0.2010(5) 0.0576(19) Uani 1 1 d . . . . .
N3 N 0.4421(7) 0.1122(6) 0.2335(5) 0.0583(19) Uani 1 1 d . . . . .
N4 N 0.5894(7) 0.2647(5) 0.3398(5) 0.0541(18) Uani 1 1 d . . . . .
N5 N 0.7260(7) 0.3280(5) 0.4764(5) 0.0576(19) Uani 1 1 d . . . . .
N6 N 0.8241(7) 0.2888(5) 0.6085(5) 0.062(2) Uani 1 1 d . . . . .
N7 N 0.8488(7) 0.1864(6) 0.6936(6) 0.066(2) Uani 1 1 d . . . . .
N8 N 0.6861(8) 0.2103(6) 0.7616(5) 0.062(2) Uani 1 1 d . . . . .
N9 N 0.6579(8) 0.3101(6) 0.6753(5) 0.067(2) Uani 1 1 d . . . . .
N10 N 0.5648(8) 0.3583(6) 0.5447(5) 0.063(2) Uani 1 1 d . . . . .
N11 N 0.4279(7) 0.2940(6) 0.4098(5) 0.0581(19) Uani 1 1 d . . . . .
N12 N 0.2818(6) 0.1392(6) 0.3039(5) 0.0522(18) Uani 1 1 d . . . . .
N13 N 0.1889(7) -0.0254(6) 0.2692(6) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.8632(8) 0.2081(8) 0.6122(8) 0.064(3) Uani 1 1 d . . . . .
C2 C 0.8397(9) 0.3411(8) 0.5391(6) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.8822 0.4128 0.5680 0.075 Uiso 1 1 calc R . . . .
H2B H 0.8926 0.3176 0.5054 0.075 Uiso 1 1 calc R . . . .
C3 C 0.6987(9) 0.2609(8) 0.3908(7) 0.065(3) Uani 1 1 d . . . . .
C4 C 0.5380(9) 0.2056(7) 0.2459(6) 0.061(2) Uani 1 1 d . . . . .
H4A H 0.5054 0.2453 0.2112 0.073 Uiso 1 1 calc R . . . .
H4B H 0.6044 0.1921 0.2220 0.073 Uiso 1 1 calc R . . . .
C5 C 0.4599(10) 0.0216(8) 0.2209(6) 0.062(3) Uani 1 1 d . . . . .
C6 C 0.3368(10) -0.1585(7) 0.1697(6) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.2688 -0.1913 0.1155 0.082 Uiso 1 1 calc R . . . .
H6B H 0.4124 -0.1627 0.1543 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2468(9) -0.0148(7) 0.1993(7) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.1864 -0.0423 0.1399 0.075 Uiso 1 1 calc R . . . .
C8 C 0.3135(8) 0.1020(7) 0.2201(5) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.2847 0.1297 0.1710 0.067 Uiso 1 1 calc R . . . .
C9 C 0.5387(12) 0.4186(9) 0.3337(7) 0.090(4) Uani 1 1 d . . . . .
H9A H 0.6208 0.4513 0.3283 0.135 Uiso 1 1 calc GR . . . .
H9B H 0.5105 0.4680 0.3661 0.135 Uiso 1 1 calc GR . . . .
H9C H 0.4832 0.3866 0.2744 0.135 Uiso 1 1 calc GR . . . .
C10 C 0.5412(9) 0.3373(7) 0.3866(6) 0.059(2) Uani 1 1 d . . . . .
C11 C 0.6396(9) 0.3846(7) 0.4843(6) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.7124(12) 0.4959(8) 0.5107(9) 0.090(3) Uani 1 1 d . . . . .
H12A H 0.7785 0.5124 0.5641 0.136 Uiso 1 1 calc GR . . . .
H12B H 0.6586 0.5332 0.5228 0.136 Uiso 1 1 calc GR . . . .
H12C H 0.7467 0.5133 0.4620 0.136 Uiso 1 1 calc GR . . . .
C13 C 0.7875(9) 0.3266(7) 0.6896(6) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.8381 0.3975 0.7200 0.074 Uiso 1 1 calc R . . . .
C14 C 0.8072(9) 0.2549(7) 0.7509(6) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.8686 0.2917 0.8090 0.075 Uiso 1 1 calc R . . . .
C15 C 0.6023(11) 0.2463(8) 0.7222(6) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.6029(10) 0.3788(7) 0.6403(6) 0.069(3) Uani 1 1 d . . . . .
H16A H 0.5313 0.3775 0.6641 0.082 Uiso 1 1 calc R . . . .
H16B H 0.6630 0.4470 0.6640 0.082 Uiso 1 1 calc R . . . .
C17 C 0.4407(12) 0.3048(8) 0.5013(7) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.3084(9) 0.2444(7) 0.3450(7) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.2443 0.2508 0.3753 0.080 Uiso 1 1 calc R . . . .
H18B H 0.3046 0.2790 0.2976 0.080 Uiso 1 1 calc R . . . .
C19 C 0.2085(9) 0.0638(8) 0.3293(6) 0.058(2) Uani 1 1 d . . . . .
C20 C 0.0986(11) -0.1158(8) 0.2722(8) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.0452 -0.1499 0.2115 0.099 Uiso 1 1 calc R . . . .
H20B H 0.0472 -0.0979 0.3104 0.099 Uiso 1 1 calc R . . . .
N1 N 0.7880(11) 0.0282(10) 0.3313(8) 0.119(4) Uani 1 1 d . . . . .
H1A H 0.7073 -0.0081 0.3114 0.143 Uiso 1 1 calc GR . . . .
H1B H 0.7980 0.0921 0.3567 0.143 Uiso 1 1 calc GR . . . .
H1C H 0.8239 0.0031 0.3721 0.143 Uiso 1 1 calc GR . . . .
C21 C 0.9649(11) -0.0251(11) 0.0234(8) 0.132(5) Uani 1 1 d D U . . .
H21 H 0.9314 -0.0943 -0.0044 0.159 Uiso 1 1 calc R . . . .
C22 C 0.9298(12) -0.0004(13) 0.1020(8) 0.087(4) Uani 1 1 d . . . . .
C23 C 0.8464(12) -0.0800(12) 0.1175(9) 0.091(4) Uani 1 1 d . . . . .
H23 H 0.8191 -0.1428 0.0755 0.109 Uiso 1 1 calc R . . . .
C24 C 0.8017(11) -0.0712(11) 0.1917(10) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.7438 -0.1266 0.2005 0.115 Uiso 1 1 calc R . . . .
C25 C 0.8449(12) 0.0238(11) 0.2554(8) 0.078(3) Uani 1 1 d . . . . .
C26 C 0.9249(13) 0.1023(11) 0.2461(9) 0.090(4) Uani 1 1 d . . . . .
H26 H 0.9509 0.1642 0.2894 0.108 Uiso 1 1 calc R . . . .
C27 C 0.9726(10) 0.0927(11) 0.1688(10) 0.090(4) Uani 1 1 d . . . . .
H27 H 1.0326 0.1482 0.1620 0.109 Uiso 1 1 calc R . . . .
N14 N 0.8504(16) 0.4243(13) 1.0934(10) 0.158(5) Uani 1 1 d . . . . .
H14A H 0.8792 0.4257 1.0442 0.189 Uiso 1 1 calc GR . . . .
H14B H 0.9121 0.4332 1.1407 0.189 Uiso 1 1 calc GR . . . .
H14C H 0.8192 0.4736 1.1045 0.189 Uiso 1 1 calc GR . . . .
C28 C 0.4951(11) 0.0454(4) 1.0007(8) 0.101(5) Uani 1 1 d D . . . .
H28 H 0.4153 0.0442 0.9772 0.121 Uiso 1 1 calc R . . . .
C29 C 0.5871(11) 0.1421(13) 1.0324(8) 0.092(4) Uani 1 1 d . . . . .
C30 C 0.7039(11) 0.1567(14) 1.0704(10) 0.105(5) Uani 1 1 d . . . . .
H30 H 0.7244 0.1022 1.0829 0.125 Uiso 1 1 calc R . . . .
C31 C 0.7859(16) 0.2388(17) 1.0898(10) 0.119(6) Uani 1 1 d . . . . .
H31 H 0.8676 0.2437 1.1121 0.143 Uiso 1 1 calc R . . . .
C32 C 0.7595(15) 0.3332(15) 1.0791(10) 0.114(5) Uani 1 1 d . . . . .
C33 C 0.6375(16) 0.3161(14) 1.0420(10) 0.108(5) Uani 1 1 d . . . . .
H33 H 0.6144 0.3710 1.0340 0.130 Uiso 1 1 calc R . . . .
C34 C 0.5489(14) 0.2241(14) 1.0165(9) 0.104(4) Uani 1 1 d . . . . .
H34 H 0.4666 0.2142 0.9897 0.125 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'
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'
Zn Zn 0.2839 1.4301 '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
Cl1 Zn1 Cl4 112.13(17) . . ?
Cl2 Zn1 Cl1 106.09(17) . . ?
Cl2 Zn1 Cl4 107.8(2) . . ?
Cl3 Zn1 Cl1 106.83(16) . . ?
Cl3 Zn1 Cl2 116.2(3) . . ?
Cl3 Zn1 Cl4 107.92(19) . . ?
C5 N2 C6 120.9(8) . . ?
C5 N2 C7 113.4(7) . . ?
C7 N2 C6 125.0(8) . . ?
C4 N3 C8 123.0(7) . . ?
C5 N3 C4 123.6(8) . . ?
C5 N3 C8 112.8(8) . . ?
C3 N4 C4 120.3(8) . . ?
C3 N4 C10 114.5(7) . . ?
C4 N4 C10 125.0(7) . . ?
C2 N5 C11 129.2(8) . . ?
C3 N5 C2 116.3(7) . . ?
C3 N5 C11 113.9(7) . . ?
C1 N6 C2 122.4(9) . . ?
C1 N6 C13 113.2(8) . . ?
C2 N6 C13 123.5(7) . . ?
C1 N7 C14 115.1(8) . . ?
C1 N7 C20 121.2(9) . 2_656 ?
C14 N7 C20 122.0(8) . 2_656 ?
C14 N8 C6 122.9(7) . 2_656 ?
C15 N8 C6 120.9(9) . 2_656 ?
C15 N8 C14 113.3(8) . . ?
C13 N9 C16 121.8(9) . . ?
C15 N9 C13 112.3(7) . . ?
C15 N9 C16 123.0(8) . . ?
C16 N10 C11 128.0(9) . . ?
C17 N10 C11 113.5(8) . . ?
C17 N10 C16 118.5(9) . . ?
C10 N11 C18 124.3(8) . . ?
C17 N11 C10 114.2(9) . . ?
C17 N11 C18 121.5(9) . . ?
C18 N12 C8 123.4(8) . . ?
C19 N12 C8 112.0(8) . . ?
C19 N12 C18 123.8(8) . . ?
C7 N13 C20 125.3(9) . . ?
C19 N13 C7 113.6(8) . . ?
C19 N13 C20 120.1(9) . . ?
O3 C1 N6 126.2(10) . . ?
O3 C1 N7 127.6(9) . . ?
N6 C1 N7 106.2(9) . . ?
N5 C2 N6 114.5(8) . . ?
N5 C2 H2A 108.6 . . ?
N5 C2 H2B 108.6 . . ?
N6 C2 H2A 108.6 . . ?
N6 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
O2 C3 N4 126.1(10) . . ?
O2 C3 N5 127.3(9) . . ?
N4 C3 N5 106.5(8) . . ?
N3 C4 N4 113.9(7) . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
N4 C4 H4A 108.8 . . ?
N4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
O1 C5 N2 126.6(9) . . ?
O1 C5 N3 124.6(10) . . ?
N2 C5 N3 108.6(8) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N8 C6 N2 111.2(8) 2_656 . ?
N8 C6 H6A 109.4 2_656 . ?
N8 C6 H6B 109.4 2_656 . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7 111.5 . . ?
N2 C7 C8 102.3(7) . . ?
N13 C7 N2 115.6(7) . . ?
N13 C7 H7 111.5 . . ?
N13 C7 C8 103.9(7) . . ?
C8 C7 H7 111.5 . . ?
N3 C8 N12 113.2(7) . . ?
N3 C8 C7 102.9(6) . . ?
N3 C8 H8 112.7 . . ?
N12 C8 C7 101.7(7) . . ?
N12 C8 H8 112.7 . . ?
C7 C8 H8 112.7 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N4 C10 C9 109.6(8) . . ?
N4 C10 C11 102.8(6) . . ?
N11 C10 N4 115.3(8) . . ?
N11 C10 C9 114.1(8) . . ?
N11 C10 C11 102.2(7) . . ?
C9 C10 C11 112.1(8) . . ?
N5 C11 C10 102.1(7) . . ?
N5 C11 C12 109.0(8) . . ?
N10 C11 N5 113.3(7) . . ?
N10 C11 C10 102.9(8) . . ?
N10 C11 C12 111.9(8) . . ?
C12 C11 C10 117.4(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13 111.7 . . ?
N6 C13 C14 103.9(7) . . ?
N9 C13 N6 114.4(7) . . ?
N9 C13 H13 111.7 . . ?
N9 C13 C14 102.8(8) . . ?
C14 C13 H13 111.7 . . ?
N7 C14 C13 101.4(8) . . ?
N7 C14 H14 112.4 . . ?
N8 C14 N7 114.4(8) . . ?
N8 C14 C13 102.8(7) . . ?
N8 C14 H14 112.4 . . ?
C13 C14 H14 112.4 . . ?
O4 C15 N8 127.7(10) . . ?
O4 C15 N9 123.8(9) . . ?
N8 C15 N9 108.5(9) . . ?
N9 C16 H16A 108.2 . . ?
N9 C16 H16B 108.2 . . ?
N10 C16 N9 116.3(7) . . ?
N10 C16 H16A 108.2 . . ?
N10 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
O5 C17 N10 126.0(10) . . ?
O5 C17 N11 126.5(11) . . ?
N11 C17 N10 107.3(10) . . ?
N11 C18 H18A 108.7 . . ?
N11 C18 H18B 108.7 . . ?
N12 C18 N11 114.4(6) . . ?
N12 C18 H18A 108.7 . . ?
N12 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O6 C19 N12 124.7(10) . . ?
O6 C19 N13 126.4(10) . . ?
N12 C19 N13 108.8(9) . . ?
N7 C20 H20A 108.7 2_656 . ?
N7 C20 H20B 108.7 2_656 . ?
N13 C20 N7 114.3(8) . 2_656 ?
N13 C20 H20A 108.7 . . ?
N13 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C25 N1 H1A 109.5 . . ?
C25 N1 H1B 109.5 . . ?
C25 N1 H1C 109.5 . . ?
C21 C21 H21 111.9 2_755 . ?
C21 C21 C22 136(2) 2_755 . ?
C22 C21 H21 111.9 . . ?
C21 C22 C27 129.2(15) . . ?
C23 C22 C21 113.5(14) . . ?
C23 C22 C27 117.2(12) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(14) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(13) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 N1 114.9(13) . . ?
C26 C25 N1 122.0(13) . . ?
C26 C25 C24 123.0(12) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(13) . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 120.4(12) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
H14A N14 H14B 109.5 . . ?
H14A N14 H14C 109.5 . . ?
H14B N14 H14C 109.5 . . ?
C32 N14 H14A 109.5 . . ?
C32 N14 H14B 109.5 . . ?
C32 N14 H14C 109.5 . . ?
C28 C28 H28 115.1 2_657 . ?
C28 C28 C29 129.8(14) 2_657 . ?
C29 C28 H28 115.1 . . ?
C28 C29 C34 116.2(10) . . ?
C30 C29 C28 122.4(15) . . ?
C30 C29 C34 121.2(16) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.5(18) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.3(15) . . ?
C32 C31 H31 118.8 . . ?
N14 C32 C31 123.4(17) . . ?
C33 C32 N14 122.4(19) . . ?
C33 C32 C31 113.6(16) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 C32 123.4(16) . . ?
C34 C33 H33 118.3 . . ?
C29 C34 H34 121.6 . . ?
C33 C34 C29 116.8(13) . . ?
C33 C34 H34 121.6 . . ?
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
Zn1 Cl1 2.258(4) . ?
Zn1 Cl2 2.210(4) . ?
Zn1 Cl3 2.208(4) . ?
Zn1 Cl4 2.264(4) . ?
O1 C5 1.224(11) . ?
O2 C3 1.176(12) . ?
O3 C1 1.199(12) . ?
O4 C15 1.208(12) . ?
O5 C17 1.176(12) . ?
O6 C19 1.233(11) . ?
N2 C5 1.337(13) . ?
N2 C6 1.467(11) . ?
N2 C7 1.447(11) . ?
N3 C4 1.419(12) . ?
N3 C5 1.361(12) . ?
N3 C8 1.434(11) . ?
N4 C3 1.397(11) . ?
N4 C4 1.450(11) . ?
N4 C10 1.460(11) . ?
N5 C2 1.434(11) . ?
N5 C3 1.400(13) . ?
N5 C11 1.479(11) . ?
N6 C1 1.374(12) . ?
N6 C2 1.441(12) . ?
N6 C13 1.461(13) . ?
N7 C1 1.390(14) . ?
N7 C14 1.446(13) . ?
N7 C20 1.470(11) 2_656 ?
N8 C6 1.438(12) 2_656 ?
N8 C14 1.422(12) . ?
N8 C15 1.345(11) . ?
N9 C13 1.426(13) . ?
N9 C15 1.371(13) . ?
N9 C16 1.465(11) . ?
N10 C11 1.425(12) . ?
N10 C16 1.416(12) . ?
N10 C17 1.385(14) . ?
N11 C10 1.427(12) . ?
N11 C17 1.377(13) . ?
N11 C18 1.442(12) . ?
N12 C8 1.464(11) . ?
N12 C18 1.434(12) . ?
N12 C19 1.343(12) . ?
N13 C7 1.391(12) . ?
N13 C19 1.357(13) . ?
N13 C20 1.423(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 N8 1.438(12) 2_656 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.564(13) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.562(13) . ?
C10 C11 1.607(13) . ?
C11 C12 1.502(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.573(12) . ?
C14 H14 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 N7 1.470(11) 2_656 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C25 1.455(15) . ?
C21 C21 1.3397(11) 2_755 ?
C21 H21 0.9300 . ?
C21 C22 1.373(16) . ?
C22 C23 1.359(18) . ?
C22 C27 1.408(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(18) . ?
C25 C26 1.285(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(18) . ?
C27 H27 0.9300 . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 H14C 0.8900 . ?
N14 C32 1.365(19) . ?
C28 C28 1.3399(12) 2_657 ?
C28 H28 0.9300 . ?
C28 C29 1.405(16) . ?
C29 C30 1.318(16) . ?
C29 C34 1.43(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.22(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.51(2) . ?
C32 C33 1.36(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.34(2) . ?
C34 H34 0.9300 . ?
