#------------------------------------------------------------------------------
#$Date: 2022-09-09 01:47:32 +0300 (Fri, 09 Sep 2022) $
#$Revision: 277738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711208.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_7711208
loop_
_publ_author_name
'Sherbow, Tobias J.'
'Li, Keyan'
'Zakharov, Lev N.'
'Pluth, Michael D.'
_publ_section_title
;
 Synthesis and reactivity of a tris(carbene) zinc chloride complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02809C
_journal_year                    2022
_chemical_formula_sum            'C27 H38 B Cl N6 Zn'
_chemical_formula_weight         558.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-27 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.369(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6756(3)
_cell_length_b                   17.8862(5)
_cell_length_c                   16.4972(5)
_cell_measurement_reflns_used    7528
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.29
_cell_measurement_theta_min      3.65
_cell_volume                     2852.56(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12099
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        66.504
_diffrn_reflns_theta_max         66.504
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  0.5507
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+0.9507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4188
_reflns_number_total             4843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02809c2.cif
_cod_data_source_block           cu_tjsr2_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711208
_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_min   0.637
_shelx_estimated_absorpt_t_max   0.774
loop_
_space_group_symop_operation_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_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 0.54212(2) 0.21943(2) 0.41760(2) 0.02111(11) Uani 1 1 d . . . . .
Cl1 Cl 0.68435(6) 0.12184(3) 0.39995(4) 0.03572(16) Uani 1 1 d . . . . .
B1 B 0.3570(2) 0.35491(11) 0.44278(16) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.45331(16) 0.36399(8) 0.36834(11) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.60424(16) 0.33984(10) 0.27833(12) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.26933(17) 0.28044(8) 0.43090(11) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.22327(17) 0.16262(8) 0.41531(12) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.45146(16) 0.34012(8) 0.52100(11) 0.0200(4) Uani 1 1 d . . . . .
N6 N 0.60064(17) 0.28151(8) 0.60010(11) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.54377(19) 0.31117(10) 0.34362(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.4603(2) 0.42592(11) 0.31789(15) 0.0291(5) Uani 1 1 d . . . . .
H2A H 0.4083 0.4707 0.3220 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5538(2) 0.41095(12) 0.26221(16) 0.0344(6) Uani 1 1 d . . . . .
H3A H 0.5803 0.4431 0.2197 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3280(2) 0.21272(9) 0.41630(14) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.1294(2) 0.27075(11) 0.44166(14) 0.0250(5) Uani 1 1 d . . . . .
H5A H 0.0653 0.3089 0.4541 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0999(2) 0.19780(11) 0.43140(15) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.0117 0.1749 0.4346 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5469(2) 0.28327(9) 0.52353(14) 0.0204(4) Uani 1 1 d . . . . .
C8 C 0.44665(19) 0.37141(10) 0.59731(14) 0.0229(5) Uani 1 1 d . . . . .
H8A H 0.3880 0.4113 0.6123 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5388(2) 0.33603(10) 0.64676(14) 0.0240(5) Uani 1 1 d . . . . .
H9A H 0.5580 0.3462 0.7026 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2591(2) 0.42858(10) 0.44286(14) 0.0239(5) Uani 1 1 d . . . . .
C11 C 0.2892(2) 0.49376(11) 0.48735(15) 0.0283(5) Uani 1 1 d . . . . .
H11A H 0.3672 0.4944 0.5242 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2070(3) 0.55776(11) 0.47873(17) 0.0387(6) Uani 1 1 d . . . . .
H12A H 0.2297 0.6011 0.5099 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0940(3) 0.55870(12) 0.42576(18) 0.0417(7) Uani 1 1 d . . . . .
H13A H 0.0359 0.6015 0.4219 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0655(2) 0.49639(12) 0.37788(18) 0.0373(6) Uani 1 1 d . . . . .
H14A H -0.0101 0.4971 0.3392 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1475(2) 0.43308(11) 0.38658(15) 0.0302(5) Uani 1 1 d . . . . .
H15A H 0.1269 0.3911 0.3529 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7133(2) 0.29954(14) 0.23267(15) 0.0331(5) Uani 1 1 d . . . . .
C17 C 0.6579(2) 0.22335(13) 0.20619(18) 0.0388(6) Uani 1 1 d . . . . .
H17A H 0.7285 0.1968 0.1764 0.058 Uiso 1 1 calc R U . . .
H17B H 0.6349 0.1942 0.2541 0.058 Uiso 1 1 calc R U . . .
H17C H 0.5747 0.2299 0.1710 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7479(3) 0.34492(17) 0.15779(17) 0.0468(7) Uani 1 1 d . . . . .
H18A H 0.8189 0.3187 0.1280 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6645 0.3509 0.1227 0.070 Uiso 1 1 calc R U . . .
H18C H 0.7827 0.3942 0.1746 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8403(2) 0.29208(15) 0.29057(18) 0.0398(6) Uani 1 1 d . . . . .
H19A H 0.9140 0.2660 0.2630 0.060 Uiso 1 1 calc R U . . .
H19B H 0.8725 0.3419 0.3072 0.060 Uiso 1 1 calc R U . . .
H19C H 0.8156 0.2635 0.3386 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2425(2) 0.07993(10) 0.40322(15) 0.0277(5) Uani 1 1 d . . . . .
C21 C 0.1010(3) 0.04192(13) 0.4015(2) 0.0528(8) Uani 1 1 d . . . . .
H21A H 0.0433 0.0619 0.3563 0.079 Uiso 1 1 calc R U . . .
H21B H 0.1126 -0.0121 0.3945 0.079 Uiso 1 1 calc R U . . .
H21C H 0.0562 0.0516 0.4527 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3330(3) 0.05008(12) 0.47246(17) 0.0431(6) Uani 1 1 d . . . . .
H22A H 0.3464 -0.0038 0.4654 0.065 Uiso 1 1 calc R U . . .
H22B H 0.4229 0.0754 0.4732 0.065 Uiso 1 1 calc R U . . .
H22C H 0.2886 0.0593 0.5238 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3099(3) 0.06728(11) 0.32253(16) 0.0371(6) Uani 1 1 d . . . . .
H23A H 0.2497 0.0870 0.2783 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3993 0.0931 0.3230 0.056 Uiso 1 1 calc R U . . .
H23C H 0.3242 0.0136 0.3144 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7063(2) 0.22596(10) 0.63058(14) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.7581(2) 0.24730(13) 0.71512(16) 0.0335(5) Uani 1 1 d . . . . .
H25A H 0.8272 0.2108 0.7348 0.050 Uiso 1 1 calc R U . . .
H25B H 0.8002 0.2971 0.7139 0.050 Uiso 1 1 calc R U . . .
H25C H 0.6805 0.2478 0.7514 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6393(2) 0.14898(11) 0.63227(16) 0.0320(5) Uani 1 1 d . . . . .
H26A H 0.7075 0.1121 0.6521 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5614 0.1500 0.6684 0.048 Uiso 1 1 calc R U . . .
H26C H 0.6059 0.1353 0.5774 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8263(2) 0.22626(12) 0.57337(16) 0.0300(5) Uani 1 1 d . . . . .
H27A H 0.8965 0.1901 0.5925 0.045 Uiso 1 1 calc R U . . .
H27B H 0.7922 0.2125 0.5186 0.045 Uiso 1 1 calc R U . . .
H27C H 0.8673 0.2763 0.5723 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
C1 Zn1 C4 94.17(7) . . ?
C1 Zn1 C7 93.46(8) . . ?
C4 Zn1 C7 91.58(8) . . ?
C1 Zn1 Cl1 121.70(6) . . ?
C4 Zn1 Cl1 124.74(5) . . ?
C7 Zn1 Cl1 122.74(6) . . ?
N5 B1 N1 108.29(15) . . ?
N5 B1 N3 104.46(15) . . ?
N1 B1 N3 108.64(16) . . ?
N5 B1 C10 117.08(18) . . ?
N1 B1 C10 106.26(16) . . ?
N3 B1 C10 111.87(16) . . ?
C1 N1 C2 109.04(17) . . ?
C1 N1 B1 124.63(16) . . ?
C2 N1 B1 126.33(16) . . ?
C1 N2 C3 109.99(17) . . ?
C1 N2 C16 123.64(17) . . ?
C3 N2 C16 126.35(18) . . ?
C4 N3 C5 109.15(15) . . ?
C4 N3 B1 122.91(16) . . ?
C5 N3 B1 127.60(15) . . ?
C4 N4 C6 110.35(15) . . ?
C4 N4 C20 123.82(16) . . ?
C6 N4 C20 125.74(16) . . ?
C7 N5 C8 108.69(17) . . ?
C7 N5 B1 121.11(17) . . ?
C8 N5 B1 129.79(15) . . ?
C7 N6 C9 110.11(16) . . ?
C7 N6 C24 124.23(16) . . ?
C9 N6 C24 125.58(19) . . ?
N2 C1 N1 106.31(16) . . ?
N2 C1 Zn1 142.77(14) . . ?
N1 C1 Zn1 110.91(14) . . ?
C3 C2 N1 107.56(18) . . ?
C3 C2 H2A 126.2 . . ?
N1 C2 H2A 126.2 . . ?
C2 C3 N2 107.10(19) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
N4 C4 N3 105.91(16) . . ?
N4 C4 Zn1 141.80(13) . . ?
N3 C4 Zn1 111.68(13) . . ?
C6 C5 N3 107.97(16) . . ?
C6 C5 H5A 126.0 . . ?
N3 C5 H5A 126.0 . . ?
C5 C6 N4 106.58(17) . . ?
C5 C6 H6A 126.7 . . ?
N4 C6 H6A 126.7 . . ?
N6 C7 N5 106.21(17) . . ?
N6 C7 Zn1 140.11(13) . . ?
N5 C7 Zn1 112.86(16) . . ?
C9 C8 N5 108.47(17) . . ?
C9 C8 H8A 125.8 . . ?
N5 C8 H8A 125.8 . . ?
C8 C9 N6 106.5(2) . . ?
C8 C9 H9A 126.7 . . ?
N6 C9 H9A 126.7 . . ?
C15 C10 C11 115.97(18) . . ?
C15 C10 B1 118.78(18) . . ?
C11 C10 B1 124.57(19) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C10 122.6(2) . . ?
C14 C15 H15A 118.7 . . ?
C10 C15 H15A 118.7 . . ?
N2 C16 C19 106.9(2) . . ?
N2 C16 C17 109.10(17) . . ?
C19 C16 C17 111.4(2) . . ?
N2 C16 C18 109.41(19) . . ?
C19 C16 C18 110.71(19) . . ?
C17 C16 C18 109.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 N4 108.57(18) . . ?
C22 C20 C23 110.64(19) . . ?
N4 C20 C23 108.76(16) . . ?
C22 C20 C21 110.4(2) . . ?
N4 C20 C21 108.93(17) . . ?
C23 C20 C21 109.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 109.76(16) . . ?
N6 C24 C26 108.72(16) . . ?
C25 C24 C26 109.68(19) . . ?
N6 C24 C27 108.43(17) . . ?
C25 C24 C27 109.75(18) . . ?
C26 C24 C27 110.47(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
Zn1 C1 2.045(2) . ?
Zn1 C4 2.075(2) . ?
Zn1 C7 2.086(2) . ?
Zn1 Cl1 2.2492(5) . ?
B1 N5 1.572(3) . ?
B1 N1 1.580(3) . ?
B1 N3 1.587(2) . ?
B1 C10 1.623(3) . ?
N1 C1 1.362(2) . ?
N1 C2 1.389(3) . ?
N2 C1 1.348(3) . ?
N2 C3 1.384(3) . ?
N2 C16 1.505(3) . ?
N3 C4 1.363(2) . ?
N3 C5 1.384(2) . ?
N4 C4 1.352(2) . ?
N4 C6 1.385(2) . ?
N4 C20 1.505(2) . ?
N5 C7 1.373(2) . ?
N5 C8 1.380(3) . ?
N6 C7 1.346(3) . ?
N6 C9 1.393(2) . ?
N6 C24 1.497(2) . ?
C2 C3 1.343(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C6 1.345(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C9 1.342(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.398(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.398(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C19 1.531(4) . ?
C16 C17 1.522(3) . ?
C16 C18 1.527(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.508(4) . ?
C20 C23 1.524(3) . ?
C20 C21 1.528(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.511(3) . ?
C24 C26 1.523(3) . ?
C24 C27 1.527(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
N5 B1 N1 C1 58.5(2) . . . . ?
N3 B1 N1 C1 -54.4(3) . . . . ?
C10 B1 N1 C1 -174.92(18) . . . . ?
N5 B1 N1 C2 -121.4(2) . . . . ?
N3 B1 N1 C2 125.7(2) . . . . ?
C10 B1 N1 C2 5.1(3) . . . . ?
N5 B1 N3 C4 -62.8(2) . . . . ?
N1 B1 N3 C4 52.7(3) . . . . ?
C10 B1 N3 C4 169.64(19) . . . . ?
N5 B1 N3 C5 109.8(2) . . . . ?
N1 B1 N3 C5 -134.8(2) . . . . ?
C10 B1 N3 C5 -17.8(3) . . . . ?
N1 B1 N5 C7 -53.8(2) . . . . ?
N3 B1 N5 C7 61.8(2) . . . . ?
C10 B1 N5 C7 -173.86(16) . . . . ?
N1 B1 N5 C8 134.30(18) . . . . ?
N3 B1 N5 C8 -110.05(19) . . . . ?
C10 B1 N5 C8 14.3(3) . . . . ?
C3 N2 C1 N1 0.8(2) . . . . ?
C16 N2 C1 N1 179.18(19) . . . . ?
C3 N2 C1 Zn1 -178.0(2) . . . . ?
C16 N2 C1 Zn1 0.4(4) . . . . ?
C2 N1 C1 N2 -0.7(2) . . . . ?
B1 N1 C1 N2 179.32(18) . . . . ?
C2 N1 C1 Zn1 178.47(14) . . . . ?
B1 N1 C1 Zn1 -1.5(2) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
B1 N1 C2 C3 -179.6(2) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
C1 N2 C3 C2 -0.5(3) . . . . ?
C16 N2 C3 C2 -178.9(2) . . . . ?
C6 N4 C4 N3 -1.7(3) . . . . ?
C20 N4 C4 N3 -178.34(19) . . . . ?
C6 N4 C4 Zn1 167.9(2) . . . . ?
C20 N4 C4 Zn1 -8.8(4) . . . . ?
C5 N3 C4 N4 2.1(3) . . . . ?
B1 N3 C4 N4 175.90(19) . . . . ?
C5 N3 C4 Zn1 -170.93(15) . . . . ?
B1 N3 C4 Zn1 2.8(3) . . . . ?
C4 N3 C5 C6 -1.8(3) . . . . ?
B1 N3 C5 C6 -175.2(2) . . . . ?
N3 C5 C6 N4 0.8(3) . . . . ?
C4 N4 C6 C5 0.6(3) . . . . ?
C20 N4 C6 C5 177.1(2) . . . . ?
C9 N6 C7 N5 0.9(2) . . . . ?
C24 N6 C7 N5 178.00(16) . . . . ?
C9 N6 C7 Zn1 -167.16(17) . . . . ?
C24 N6 C7 Zn1 9.9(3) . . . . ?
C8 N5 C7 N6 -1.21(19) . . . . ?
B1 N5 C7 N6 -174.62(14) . . . . ?
C8 N5 C7 Zn1 170.52(12) . . . . ?
B1 N5 C7 Zn1 -2.9(2) . . . . ?
C7 N5 C8 C9 1.1(2) . . . . ?
B1 N5 C8 C9 173.72(17) . . . . ?
N5 C8 C9 N6 -0.5(2) . . . . ?
C7 N6 C9 C8 -0.3(2) . . . . ?
C24 N6 C9 C8 -177.31(16) . . . . ?
N5 B1 C10 C15 -162.14(17) . . . . ?
N1 B1 C10 C15 76.8(2) . . . . ?
N3 B1 C10 C15 -41.6(3) . . . . ?
N5 B1 C10 C11 27.7(3) . . . . ?
N1 B1 C10 C11 -93.4(2) . . . . ?
N3 B1 C10 C11 148.2(2) . . . . ?
C15 C10 C11 C12 3.4(3) . . . . ?
B1 C10 C11 C12 173.8(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -2.9(4) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C11 C10 C15 C14 -3.6(3) . . . . ?
B1 C10 C15 C14 -174.6(2) . . . . ?
C1 N2 C16 C19 -65.6(3) . . . . ?
C3 N2 C16 C19 112.5(3) . . . . ?
C1 N2 C16 C17 55.0(3) . . . . ?
C3 N2 C16 C17 -126.9(2) . . . . ?
C1 N2 C16 C18 174.5(2) . . . . ?
C3 N2 C16 C18 -7.4(3) . . . . ?
C4 N4 C20 C22 62.5(3) . . . . ?
C6 N4 C20 C22 -113.6(2) . . . . ?
C4 N4 C20 C23 -57.9(3) . . . . ?
C6 N4 C20 C23 125.9(2) . . . . ?
C4 N4 C20 C21 -177.2(2) . . . . ?
C6 N4 C20 C21 6.7(3) . . . . ?
C7 N6 C24 C25 171.82(17) . . . . ?
C9 N6 C24 C25 -11.5(3) . . . . ?
C7 N6 C24 C26 -68.2(2) . . . . ?
C9 N6 C24 C26 108.4(2) . . . . ?
C7 N6 C24 C27 51.9(2) . . . . ?
C9 N6 C24 C27 -131.43(19) . . . . ?
