#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/22/8102279.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_8102279
loop_
_publ_author_name
'Xin Xiao'
'Ming-Qiang Wu'
'Yun-Qian Zhang'
'Sai-Feng Xue'
'Qian-Jiang Zhu'
'Zhu Tao'
_publ_section_title
;
 Crystal structure of bis[1-adamantane-(1-phenyl)-2-propylene-ammonium]
 tetrachlorozincate, [C19H26N]2[ZnCl4]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         '2(C19 H26 N), Cl4 Zn'
_chemical_formula_sum            'C38 H52 Cl4 N2 Zn'
_chemical_formula_weight         744.01
_chemical_name_systematic
;
 bis[1-adamantane-(1-phenyl)-2-propylene-ammonium] 
 tetrachlorozincate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.082(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9150(6)
_cell_length_b                   15.6147(6)
_cell_length_c                   17.7489(8)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.81
_cell_volume                     3773.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40161
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+1.5996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4632
_reflns_number_total             6656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2258.cff
_cod_data_source_block           adamiph
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0675(2) -0.0183(2) 0.7170(2) 0.0544(9) Uani 1 1 d . . .
H1A H -0.0735 0.0435 0.7121 0.065 Uiso 1 1 calc R . .
H1B H -0.1266 -0.0435 0.6758 0.065 Uiso 1 1 calc R . .
C2 C 0.0226(3) -0.0480(2) 0.7028(2) 0.0695(11) Uani 1 1 d . . .
H2 H 0.0154 -0.0303 0.6476 0.083 Uiso 1 1 calc R . .
C3 C 0.1140(3) -0.0068(3) 0.7673(3) 0.0784(12) Uani 1 1 d . . .
H3A H 0.1080 0.0551 0.7634 0.094 Uiso 1 1 calc R . .
H3B H 0.1713 -0.0232 0.7579 0.094 Uiso 1 1 calc R . .
C4 C -0.0552(2) -0.04594(17) 0.80307(18) 0.0391(7) Uani 1 1 d . . .
C5 C 0.0358(2) -0.0054(2) 0.8675(2) 0.0562(9) Uani 1 1 d . . .
H5A H 0.0428 -0.0221 0.9222 0.067 Uiso 1 1 calc R . .
H5B H 0.0307 0.0565 0.8634 0.067 Uiso 1 1 calc R . .
C6 C 0.1257(2) -0.0360(3) 0.8526(2) 0.0700(11) Uani 1 1 d . . .
H6 H 0.1855 -0.0107 0.8944 0.084 Uiso 1 1 calc R . .
C7 C 0.1323(3) -0.1330(3) 0.8593(3) 0.0771(12) Uani 1 1 d . . .
H7A H 0.1894 -0.1527 0.8511 0.093 Uiso 1 1 calc R . .
H7B H 0.1394 -0.1507 0.9138 0.093 Uiso 1 1 calc R . .
C8 C 0.0403(3) -0.1720(2) 0.7946(3) 0.0656(10) Uani 1 1 d . . .
H8 H 0.0454 -0.2346 0.7988 0.079 Uiso 1 1 calc R . .
C9 C -0.0483(2) -0.14313(18) 0.8103(2) 0.0517(8) Uani 1 1 d . . .
H9A H -0.1077 -0.1690 0.7702 0.062 Uiso 1 1 calc R . .
H9B H -0.0407 -0.1607 0.8650 0.062 Uiso 1 1 calc R . .
C10 C 0.0292(3) -0.1452(3) 0.7093(3) 0.0780(12) Uani 1 1 d . . .
H10A H -0.0298 -0.1705 0.6680 0.094 Uiso 1 1 calc R . .
H10B H 0.0851 -0.1651 0.6995 0.094 Uiso 1 1 calc R . .
C11 C -0.1573(2) -0.0386(2) 0.8909(2) 0.0616(9) Uani 1 1 d . . .
H11A H -0.1009 -0.0171 0.9377 0.074 Uiso 1 1 calc R . .
H11B H -0.1574 -0.1005 0.8954 0.074 Uiso 1 1 calc R . .
C12 C -0.2482(3) -0.0042(3) 0.8948(2) 0.0812(13) Uani 1 1 d . . .
H12 H -0.2426 0.0513 0.9151 0.097 Uiso 1 1 calc R . .
C13 C -0.3281(3) -0.0362(3) 0.8760(3) 0.0887(13) Uani 1 1 d . . .
H13 H -0.3337 -0.0914 0.8548 0.106 Uiso 1 1 calc R . .
C14 C -0.4199(3) -0.0030(3) 0.8808(2) 0.0712(11) Uani 1 1 d . . .
C15 C -0.4310(3) 0.0781(3) 0.9063(3) 0.1062(16) Uani 1 1 d . . .
H15 H -0.3802 0.1176 0.9199 0.127 Uiso 1 1 calc R . .
C16 C -0.5190(4) 0.1010(3) 0.9116(4) 0.1186(19) Uani 1 1 d . . .
H16 H -0.5266 0.1556 0.9289 0.142 Uiso 1 1 calc R . .
C17 C -0.5919(3) 0.0441(4) 0.8916(3) 0.1014(16) Uani 1 1 d . . .
H17 H -0.6500 0.0590 0.8958 0.122 Uiso 1 1 calc R . .
C18 C -0.5818(3) -0.0341(3) 0.8656(3) 0.1027(16) Uani 1 1 d . . .
H18 H -0.6337 -0.0726 0.8507 0.123 Uiso 1 1 calc R . .
C19 C -0.4971(4) -0.0580(3) 0.8606(3) 0.0919(14) Uani 1 1 d . . .
H19 H -0.4915 -0.1131 0.8430 0.110 Uiso 1 1 calc R . .
C20 C -0.2878(3) -0.4139(2) 1.0812(3) 0.0789(12) Uani 1 1 d . . .
H20A H -0.2626 -0.4716 1.0842 0.095 Uiso 1 1 calc R . .
H20B H -0.3332 -0.4133 1.1078 0.095 Uiso 1 1 calc R . .
C21 C -0.2031(3) -0.3518(3) 1.1253(2) 0.0728(11) Uani 1 1 d . . .
H21 H -0.1695 -0.3678 1.1836 0.087 Uiso 1 1 calc R . .
C22 C -0.1307(2) -0.3567(3) 1.08386(19) 0.0593(9) Uani 1 1 d . . .
H22A H -0.0757 -0.3185 1.1115 0.071 Uiso 1 1 calc R . .
H22B H -0.1055 -0.4146 1.0877 0.071 Uiso 1 1 calc R . .
C23 C -0.3407(3) -0.3869(3) 0.9915(2) 0.0706(11) Uani 1 1 d . . .
H23 H -0.3957 -0.4258 0.9631 0.085 Uiso 1 1 calc R . .
C24 C -0.2669(2) -0.3919(2) 0.9504(2) 0.0569(9) Uani 1 1 d . . .
H24A H -0.2423 -0.4499 0.9537 0.068 Uiso 1 1 calc R . .
H24B H -0.2992 -0.3760 0.8927 0.068 Uiso 1 1 calc R . .
C25 C -0.3787(3) -0.2969(3) 0.9872(3) 0.0770(12) Uani 1 1 d . . .
H25A H -0.4133 -0.2800 0.9299 0.092 Uiso 1 1 calc R . .
H25B H -0.4244 -0.2944 1.0133 0.092 Uiso 1 1 calc R . .
C26 C -0.2956(3) -0.2373(2) 1.0295(3) 0.0739(12) Uani 1 1 d . . .
H26 H -0.3210 -0.1788 1.0257 0.089 Uiso 1 1 calc R . .
C27 C -0.2236(3) -0.2410(2) 0.9878(3) 0.0640(10) Uani 1 1 d . . .
H27A H -0.2572 -0.2253 0.9301 0.077 Uiso 1 1 calc R . .
H27B H -0.1703 -0.2009 1.0141 0.077 Uiso 1 1 calc R . .
C28 C -0.2430(3) -0.2615(3) 1.1185(3) 0.0792(13) Uani 1 1 d . . .
H28A H -0.2880 -0.2582 1.1454 0.095 Uiso 1 1 calc R . .
H28B H -0.1895 -0.2218 1.1459 0.095 Uiso 1 1 calc R . .
C29 C -0.18318(19) -0.33142(16) 0.99506(17) 0.0343(6) Uani 1 1 d . . .
C30 C -0.0569(2) -0.40856(17) 0.9520(2) 0.0468(8) Uani 1 1 d . . .
H30A H -0.1031 -0.4535 0.9232 0.056 Uiso 1 1 calc R . .
H30B H -0.0197 -0.4274 1.0083 0.056 Uiso 1 1 calc R . .
C31 C 0.0119(3) -0.3941(2) 0.9108(2) 0.0594(9) Uani 1 1 d . . .
H31 H -0.0134 -0.3973 0.8535 0.071 Uiso 1 1 calc R . .
C32 C 0.1028(3) -0.3779(2) 0.9498(2) 0.0619(9) Uani 1 1 d . . .
H32 H 0.1246 -0.3756 1.0069 0.074 Uiso 1 1 calc R . .
C33 C 0.1799(3) -0.3619(2) 0.9182(2) 0.0579(9) Uani 1 1 d . . .
C34 C 0.2684(3) -0.3321(3) 0.9731(3) 0.0884(13) Uani 1 1 d . . .
H34 H 0.2790 -0.3238 1.0280 0.106 Uiso 1 1 calc R . .
C35 C 0.3419(3) -0.3144(3) 0.9479(4) 0.1106(17) Uani 1 1 d . . .
H35 H 0.4016 -0.2934 0.9859 0.133 Uiso 1 1 calc R . .
C36 C 0.3291(4) -0.3270(3) 0.8685(4) 0.0978(15) Uani 1 1 d . . .
H36 H 0.3800 -0.3153 0.8525 0.117 Uiso 1 1 calc R . .
C37 C 0.2420(3) -0.3568(3) 0.8125(3) 0.0774(12) Uani 1 1 d . . .
H37 H 0.2329 -0.3651 0.7579 0.093 Uiso 1 1 calc R . .
C38 C 0.1660(3) -0.3751(2) 0.8367(3) 0.0647(10) Uani 1 1 d . . .
H38 H 0.1064 -0.3960 0.7985 0.078 Uiso 1 1 calc R . .
N1 N -0.14661(17) -0.01553(15) 0.81375(15) 0.0460(6) Uani 1 1 d . . .
H1C H -0.1488 0.0419 0.8096 0.055 Uiso 1 1 calc R . .
H1D H -0.1994 -0.0359 0.7710 0.055 Uiso 1 1 calc R . .
N2 N -0.11236(15) -0.32876(13) 0.95251(14) 0.0365(5) Uani 1 1 d . . .
H2A H -0.1469 -0.3130 0.8997 0.044 Uiso 1 1 calc R . .
H2B H -0.0681 -0.2871 0.9766 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.27382(6) -0.17027(5) 1.25308(5) 0.0539(2) Uani 1 1 d . . .
Cl2 Cl 0.16590(6) -0.38772(5) 1.17347(5) 0.0604(2) Uani 1 1 d . . .
Cl3 Cl 0.05890(6) -0.18714(5) 1.05761(5) 0.0506(2) Uani 1 1 d . . .
Cl4 Cl 0.03971(7) -0.23038(6) 1.25741(6) 0.0631(2) Uani 1 1 d . . .
Zn1 Zn 0.13324(3) -0.24784(2) 1.18663(2) 0.04512(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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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
C4 C1 C2 108.9(3) . . ?
C4 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
C4 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C10 110.8(3) . . ?
C3 C2 C1 108.9(3) . . ?
C10 C2 C1 108.7(3) . . ?
C3 C2 H2 109.5 . . ?
C10 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
C2 C3 C6 109.1(3) . . ?
C2 C3 H3A 109.9 . . ?
C6 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C6 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C9 110.1(3) . . ?
C5 C4 C1 110.0(3) . . ?
C9 C4 C1 110.0(3) . . ?
C5 C4 N1 110.4(2) . . ?
C9 C4 N1 109.5(2) . . ?
C1 C4 N1 106.7(2) . . ?
C4 C5 C6 108.5(3) . . ?
C4 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C7 C6 C3 110.7(3) . . ?
C7 C6 C5 109.1(3) . . ?
C3 C6 C5 108.8(3) . . ?
C7 C6 H6 109.4 . . ?
C3 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
C8 C7 C6 109.5(3) . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C10 110.0(3) . . ?
C7 C8 C9 109.1(3) . . ?
C10 C8 C9 110.5(3) . . ?
C7 C8 H8 109.0 . . ?
C10 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C4 C9 C8 108.3(3) . . ?
C4 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C4 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C8 C10 C2 109.3(3) . . ?
C8 C10 H10A 109.8 . . ?
C2 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 C12 113.5(3) . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 130.8(5) . . ?
C13 C12 H12 114.6 . . ?
C11 C12 H12 114.6 . . ?
C12 C13 C14 131.5(5) . . ?
C12 C13 H13 114.2 . . ?
C14 C13 H13 114.2 . . ?
C19 C14 C15 117.7(4) . . ?
C19 C14 C13 117.4(4) . . ?
C15 C14 C13 124.9(4) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 121.3(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C23 C20 C21 109.1(3) . . ?
C23 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C23 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C28 C21 C20 109.4(3) . . ?
C28 C21 C22 109.8(3) . . ?
C20 C21 C22 108.5(3) . . ?
C28 C21 H21 109.7 . . ?
C20 C21 H21 109.7 . . ?
C22 C21 H21 109.7 . . ?
C29 C22 C21 108.8(3) . . ?
C29 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C29 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C25 C23 C20 109.7(3) . . ?
C25 C23 C24 110.3(3) . . ?
C20 C23 C24 108.3(3) . . ?
C25 C23 H23 109.5 . . ?
C20 C23 H23 109.5 . . ?
C24 C23 H23 109.5 . . ?
C29 C24 C23 108.4(2) . . ?
C29 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C29 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C23 109.9(3) . . ?
C26 C25 H25A 109.7 . . ?
C23 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C23 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C28 110.2(3) . . ?
C25 C26 C27 109.6(3) . . ?
C28 C26 C27 109.4(3) . . ?
C25 C26 H26 109.2 . . ?
C28 C26 H26 109.2 . . ?
C27 C26 H26 109.2 . . ?
C29 C27 C26 109.0(3) . . ?
C29 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C29 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C26 C28 C21 109.8(3) . . ?
C26 C28 H28A 109.7 . . ?
C21 C28 H28A 109.7 . . ?
C26 C28 H28B 109.7 . . ?
C21 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C22 C29 C24 110.7(3) . . ?
C22 C29 C27 110.7(3) . . ?
C24 C29 C27 108.8(3) . . ?
C22 C29 N2 110.9(2) . . ?
C24 C29 N2 110.4(2) . . ?
C27 C29 N2 105.2(2) . . ?
N2 C30 C31 111.5(2) . . ?
N2 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
N2 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 123.6(4) . . ?
C32 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C31 C32 C33 130.0(4) . . ?
C31 C32 H32 115.0 . . ?
C33 C32 H32 115.0 . . ?
C34 C33 C38 118.9(3) . . ?
C34 C33 C32 117.3(4) . . ?
C38 C33 C32 123.8(4) . . ?
C33 C34 C35 120.4(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.7(4) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C11 N1 C4 118.4(2) . . ?
C11 N1 H1C 107.7 . . ?
C4 N1 H1C 107.7 . . ?
C11 N1 H1D 107.7 . . ?
C4 N1 H1D 107.7 . . ?
H1C N1 H1D 107.1 . . ?
C30 N2 C29 118.3(2) . . ?
C30 N2 H2A 107.7 . . ?
C29 N2 H2A 107.7 . . ?
C30 N2 H2B 107.7 . . ?
C29 N2 H2B 107.7 . . ?
H2A N2 H2B 107.1 . . ?
Cl4 Zn1 Cl2 112.53(4) . . ?
Cl4 Zn1 Cl1 107.19(3) . . ?
Cl2 Zn1 Cl1 111.85(3) . . ?
Cl4 Zn1 Cl3 110.49(4) . . ?
Cl2 Zn1 Cl3 109.28(3) . . ?
Cl1 Zn1 Cl3 105.24(3) . . ?
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 C4 1.525(4) . ?
C1 C2 1.537(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.520(5) . ?
C2 C10 1.522(5) . ?
C2 H2 0.9800 . ?
C3 C6 1.521(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.511(4) . ?
C4 C9 1.523(4) . ?
C4 N1 1.527(3) . ?
C5 C6 1.544(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.519(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.512(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.513(5) . ?
C8 C9 1.525(4) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.486(4) . ?
C11 C12 1.487(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.206(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.498(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.362(6) . ?
C14 C15 1.377(6) . ?
C15 C16 1.399(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.335(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.335(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.356(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C23 1.520(5) . ?
C20 C21 1.531(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C28 1.516(5) . ?
C21 C22 1.537(4) . ?
C21 H21 0.9800 . ?
C22 C29 1.499(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.505(5) . ?
C23 C24 1.551(4) . ?
C23 H23 0.9800 . ?
C24 C29 1.507(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.486(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.497(6) . ?
C26 C27 1.534(5) . ?
C26 H26 0.9800 . ?
C27 C29 1.520(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N2 1.529(3) . ?
C30 N2 1.497(3) . ?
C30 C31 1.501(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.271(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.492(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(5) . ?
C33 C38 1.390(5) . ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.358(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.356(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
Cl1 Zn1 2.2883(8) . ?
Cl2 Zn1 2.2705(8) . ?
Cl3 Zn1 2.3021(8) . ?
Cl4 Zn1 2.2424(10) . ?
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
C4 C1 C2 C3 -60.2(4) . . . . ?
C4 C1 C2 C10 60.5(4) . . . . ?
C10 C2 C3 C6 -57.9(4) . . . . ?
C1 C2 C3 C6 61.6(4) . . . . ?
C2 C1 C4 C5 60.6(3) . . . . ?
C2 C1 C4 C9 -61.0(3) . . . . ?
C2 C1 C4 N1 -179.6(3) . . . . ?
C9 C4 C5 C6 60.7(3) . . . . ?
C1 C4 C5 C6 -60.8(3) . . . . ?
N1 C4 C5 C6 -178.4(3) . . . . ?
C2 C3 C6 C7 57.9(4) . . . . ?
C2 C3 C6 C5 -62.0(4) . . . . ?
C4 C5 C6 C7 -59.7(4) . . . . ?
C4 C5 C6 C3 61.2(4) . . . . ?
C3 C6 C7 C8 -59.1(4) . . . . ?
C5 C6 C7 C8 60.6(4) . . . . ?
C6 C7 C8 C10 59.8(4) . . . . ?
C6 C7 C8 C9 -61.6(4) . . . . ?
C5 C4 C9 C8 -61.6(3) . . . . ?
C1 C4 C9 C8 59.9(3) . . . . ?
N1 C4 C9 C8 176.9(3) . . . . ?
C7 C8 C9 C4 61.3(4) . . . . ?
C10 C8 C9 C4 -59.9(4) . . . . ?
C7 C8 C10 C2 -59.7(4) . . . . ?
C9 C8 C10 C2 60.9(4) . . . . ?
C3 C2 C10 C8 59.1(4) . . . . ?
C1 C2 C10 C8 -60.5(4) . . . . ?
N1 C11 C12 C13 94.2(5) . . . . ?
C11 C12 C13 C14 178.9(4) . . . . ?
C12 C13 C14 C19 -174.9(5) . . . . ?
C12 C13 C14 C15 3.3(8) . . . . ?
C19 C14 C15 C16 0.8(8) . . . . ?
C13 C14 C15 C16 -177.4(5) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C16 C17 C18 C19 1.4(9) . . . . ?
C17 C18 C19 C14 -0.8(8) . . . . ?
C15 C14 C19 C18 -0.3(7) . . . . ?
C13 C14 C19 C18 178.0(4) . . . . ?
C23 C20 C21 C28 58.2(4) . . . . ?
C23 C20 C21 C22 -61.6(4) . . . . ?
C28 C21 C22 C29 -59.0(4) . . . . ?
C20 C21 C22 C29 60.6(4) . . . . ?
C21 C20 C23 C25 -58.8(4) . . . . ?
C21 C20 C23 C24 61.6(4) . . . . ?
C25 C23 C24 C29 59.3(4) . . . . ?
C20 C23 C24 C29 -60.7(4) . . . . ?
C20 C23 C25 C26 60.2(4) . . . . ?
C24 C23 C25 C26 -59.0(4) . . . . ?
C23 C25 C26 C28 -60.8(4) . . . . ?
C23 C25 C26 C27 59.7(4) . . . . ?
C25 C26 C27 C29 -61.3(4) . . . . ?
C28 C26 C27 C29 59.6(4) . . . . ?
C25 C26 C28 C21 60.2(4) . . . . ?
C27 C26 C28 C21 -60.4(4) . . . . ?
C20 C21 C28 C26 -58.8(4) . . . . ?
C22 C21 C28 C26 60.2(4) . . . . ?
C21 C22 C29 C24 -61.4(4) . . . . ?
C21 C22 C29 C27 59.3(4) . . . . ?
C21 C22 C29 N2 175.7(3) . . . . ?
C23 C24 C29 C22 61.3(3) . . . . ?
C23 C24 C29 C27 -60.5(4) . . . . ?
C23 C24 C29 N2 -175.6(3) . . . . ?
C26 C27 C29 C22 -59.8(4) . . . . ?
C26 C27 C29 C24 62.0(4) . . . . ?
C26 C27 C29 N2 -179.7(3) . . . . ?
N2 C30 C31 C32 97.1(4) . . . . ?
C30 C31 C32 C33 -179.8(3) . . . . ?
C31 C32 C33 C34 169.4(4) . . . . ?
C31 C32 C33 C38 -10.1(6) . . . . ?
C38 C33 C34 C35 0.9(6) . . . . ?
C32 C33 C34 C35 -178.7(4) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C34 C35 C36 C37 0.7(8) . . . . ?
C35 C36 C37 C38 -0.5(7) . . . . ?
C34 C33 C38 C37 -0.7(5) . . . . ?
C32 C33 C38 C37 178.8(3) . . . . ?
C36 C37 C38 C33 0.5(6) . . . . ?
C12 C11 N1 C4 179.0(3) . . . . ?
C5 C4 N1 C11 -64.1(3) . . . . ?
C9 C4 N1 C11 57.2(4) . . . . ?
C1 C4 N1 C11 176.3(3) . . . . ?
C31 C30 N2 C29 -177.8(3) . . . . ?
C22 C29 N2 C30 58.0(3) . . . . ?
C24 C29 N2 C30 -65.0(3) . . . . ?
C27 C29 N2 C30 177.8(3) . . . . ?
