#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314758.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_4314758
loop_
_publ_author_name
'Eric E. Benson'
'Arnold L. Rheingold'
'Clifford P. Kubiak'
_publ_section_title
;
 Synthesis and Characterization of
 6,6'-(2,4,6-Triisopropylphenyl)-2,2'-bipyridine (tripbipy) and Its
 Complexes of the Late First Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1458
_journal_page_last               1464
_journal_paper_doi               10.1021/ic9016382
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H52 Cl2 N2 Zn, C H Cl3'
_chemical_formula_sum            'C41 H53 Cl5 N2 Zn'
_chemical_formula_weight         816.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9639(8)
_cell_length_b                   28.157(2)
_cell_length_c                   16.7861(14)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.31
_cell_volume                     4174.1(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX 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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+3.2561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                5389
_reflns_number_total             7721
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9016382_si_002_5.cif
_cod_data_source_block           zncl2tripbipy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4174.0(6)
_cod_database_code               4314758
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
C1 C 0.2526(4) 0.80330(12) 0.42788(19) 0.0193(8) Uani 1 1 d . . .
C2 C 0.2473(4) 0.83257(13) 0.3607(2) 0.0233(8) Uani 1 1 d . . .
H2 H 0.1921 0.8615 0.3571 0.028 Uiso 1 1 calc R . .
C3 C 0.3231(4) 0.81911(13) 0.2992(2) 0.0261(9) Uani 1 1 d . . .
H3 H 0.3227 0.8392 0.2537 0.031 Uiso 1 1 calc R . .
C4 C 0.3995(4) 0.77624(13) 0.3040(2) 0.0236(8) Uani 1 1 d . . .
H4 H 0.4505 0.7663 0.2617 0.028 Uiso 1 1 calc R . .
C5 C 0.4003(4) 0.74803(12) 0.37166(19) 0.0184(8) Uani 1 1 d . . .
C6 C 0.4719(4) 0.70052(12) 0.38089(19) 0.0175(7) Uani 1 1 d . . .
C7 C 0.5374(4) 0.67934(13) 0.3202(2) 0.0219(8) Uani 1 1 d . . .
H7 H 0.5418 0.6958 0.2712 0.026 Uiso 1 1 calc R . .
C8 C 0.5957(4) 0.63417(13) 0.3325(2) 0.0227(8) Uani 1 1 d . . .
H8 H 0.6433 0.6195 0.2924 0.027 Uiso 1 1 calc R . .
C9 C 0.5852(4) 0.61021(13) 0.40275(19) 0.0212(8) Uani 1 1 d . . .
H9 H 0.6249 0.5790 0.4114 0.025 Uiso 1 1 calc R . .
C10 C 0.5159(3) 0.63214(12) 0.46102(19) 0.0164(7) Uani 1 1 d . . .
C11 C 0.4864(4) 0.60635(12) 0.53536(19) 0.0180(8) Uani 1 1 d . . .
C12 C 0.5833(4) 0.61224(12) 0.61028(19) 0.0175(7) Uani 1 1 d . . .
C13 C 0.5427(4) 0.59108(13) 0.6780(2) 0.0241(8) Uani 1 1 d . . .
H13 H 0.6052 0.5957 0.7292 0.029 Uiso 1 1 calc R . .
C14 C 0.4136(4) 0.56349(13) 0.6734(2) 0.0249(8) Uani 1 1 d . . .
C15 C 0.3246(4) 0.55617(13) 0.5983(2) 0.0255(8) Uani 1 1 d . . .
H15 H 0.2379 0.5363 0.5945 0.031 Uiso 1 1 calc R . .
C16 C 0.3585(4) 0.57713(12) 0.5281(2) 0.0201(8) Uani 1 1 d . . .
C17 C 0.1731(4) 0.81641(12) 0.49667(18) 0.0176(7) Uani 1 1 d . . .
C18 C 0.2345(4) 0.85219(12) 0.55042(19) 0.0187(8) Uani 1 1 d . . .
C19 C 0.1620(4) 0.86283(13) 0.6160(2) 0.0230(8) Uani 1 1 d . . .
H19 H 0.2027 0.8869 0.6531 0.028 Uiso 1 1 calc R . .
C20 C 0.0316(4) 0.83885(13) 0.6279(2) 0.0237(8) Uani 1 1 d . . .
C21 C -0.0287(4) 0.80460(13) 0.5728(2) 0.0227(8) Uani 1 1 d . . .
H21 H -0.1191 0.7888 0.5801 0.027 Uiso 1 1 calc R . .
C22 C 0.0389(4) 0.79250(12) 0.50672(19) 0.0191(8) Uani 1 1 d . . .
C23 C 0.7309(4) 0.63940(13) 0.6156(2) 0.0233(8) Uani 1 1 d . . .
H23 H 0.7148 0.6652 0.5741 0.028 Uiso 1 1 calc R . .
C24 C 0.7871(4) 0.66230(14) 0.6972(2) 0.0315(9) Uani 1 1 d . . .
H24A H 0.7057 0.6813 0.7134 0.047 Uiso 1 1 calc R . .
H24B H 0.8738 0.6828 0.6933 0.047 Uiso 1 1 calc R . .
H24C H 0.8181 0.6375 0.7377 0.047 Uiso 1 1 calc R . .
C25 C 0.8533(4) 0.60625(14) 0.5943(2) 0.0302(9) Uani 1 1 d . . .
H25A H 0.8703 0.5803 0.6337 0.045 Uiso 1 1 calc R . .
H25B H 0.9476 0.6241 0.5956 0.045 Uiso 1 1 calc R . .
H25C H 0.8204 0.5931 0.5401 0.045 Uiso 1 1 calc R . .
C26 C 0.3747(4) 0.54268(15) 0.7517(2) 0.0338(10) Uani 1 1 d . . .
H26 H 0.3986 0.5681 0.7934 0.041 Uiso 1 1 calc R . .
C27 C 0.2104(5) 0.53141(19) 0.7478(3) 0.0582(14) Uani 1 1 d . . .
H27A H 0.1493 0.5591 0.7273 0.087 Uiso 1 1 calc R . .
H27B H 0.1914 0.5234 0.8020 0.087 Uiso 1 1 calc R . .
H27C H 0.1828 0.5044 0.7115 0.087 Uiso 1 1 calc R . .
C28 C 0.4784(6) 0.50152(17) 0.7811(3) 0.0580(14) Uani 1 1 d . . .
H28A H 0.4545 0.4745 0.7443 0.087 Uiso 1 1 calc R . .
H28B H 0.4640 0.4924 0.8356 0.087 Uiso 1 1 calc R . .
H28C H 0.5839 0.5111 0.7823 0.087 Uiso 1 1 calc R . .
C29 C 0.2563(4) 0.56803(13) 0.4471(2) 0.0244(8) Uani 1 1 d . . .
H29 H 0.2822 0.5920 0.4078 0.029 Uiso 1 1 calc R . .
C30 C 0.0886(4) 0.57379(16) 0.4518(2) 0.0375(10) Uani 1 1 d . . .
H30A H 0.0594 0.5501 0.4890 0.056 Uiso 1 1 calc R . .
H30B H 0.0281 0.5693 0.3979 0.056 Uiso 1 1 calc R . .
H30C H 0.0708 0.6057 0.4715 0.056 Uiso 1 1 calc R . .
C31 C 0.2884(5) 0.51891(15) 0.4155(3) 0.0475(12) Uani 1 1 d . . .
H31A H 0.3962 0.5163 0.4123 0.071 Uiso 1 1 calc R . .
H31B H 0.2280 0.5143 0.3616 0.071 Uiso 1 1 calc R . .
H31C H 0.2615 0.4946 0.4523 0.071 Uiso 1 1 calc R . .
C32 C 0.3746(4) 0.87991(12) 0.5397(2) 0.0206(8) Uani 1 1 d . . .
H32 H 0.4239 0.8627 0.4990 0.025 Uiso 1 1 calc R . .
C33 C 0.4908(4) 0.88387(14) 0.6179(2) 0.0284(9) Uani 1 1 d . . .
H33A H 0.5817 0.9000 0.6065 0.043 Uiso 1 1 calc R . .
H33B H 0.5179 0.8520 0.6390 0.043 Uiso 1 1 calc R . .
H33C H 0.4472 0.9021 0.6580 0.043 Uiso 1 1 calc R . .
C34 C 0.3320(4) 0.92947(13) 0.5065(2) 0.0314(9) Uani 1 1 d . . .
H34A H 0.2630 0.9268 0.4546 0.047 Uiso 1 1 calc R . .
H34B H 0.4237 0.9465 0.4985 0.047 Uiso 1 1 calc R . .
H34C H 0.2819 0.9470 0.5449 0.047 Uiso 1 1 calc R . .
C35 C -0.0366(4) 0.84728(14) 0.7040(2) 0.0293(9) Uani 1 1 d . . .
H35 H -0.1378 0.8313 0.6965 0.035 Uiso 1 1 calc R . .
C36 C 0.0642(6) 0.82427(16) 0.7769(2) 0.0548(14) Uani 1 1 d . . .
H36A H 0.1638 0.8396 0.7860 0.082 Uiso 1 1 calc R . .
H36B H 0.0762 0.7904 0.7663 0.082 Uiso 1 1 calc R . .
H36C H 0.0171 0.8281 0.8251 0.082 Uiso 1 1 calc R . .
C37 C -0.0597(5) 0.89930(14) 0.7210(2) 0.0390(10) Uani 1 1 d . . .
H37A H 0.0384 0.9156 0.7298 0.059 Uiso 1 1 calc R . .
H37B H -0.1065 0.9024 0.7694 0.059 Uiso 1 1 calc R . .
H37C H -0.1259 0.9136 0.6747 0.059 Uiso 1 1 calc R . .
C38 C -0.0324(4) 0.75513(13) 0.44572(19) 0.0223(8) Uani 1 1 d . . .
H38 H 0.0518 0.7357 0.4304 0.027 Uiso 1 1 calc R . .
C39 C -0.1394(4) 0.72126(13) 0.4788(2) 0.0248(8) Uani 1 1 d . . .
H39A H -0.0879 0.7075 0.5297 0.037 Uiso 1 1 calc R . .
H39B H -0.1698 0.6958 0.4395 0.037 Uiso 1 1 calc R . .
H39C H -0.2294 0.7387 0.4883 0.037 Uiso 1 1 calc R . .
C40 C -0.1160(5) 0.77890(15) 0.3685(2) 0.0385(11) Uani 1 1 d . . .
H40A H -0.1545 0.7544 0.3287 0.058 Uiso 1 1 calc R . .
H40B H -0.0460 0.7997 0.3461 0.058 Uiso 1 1 calc R . .
H40C H -0.2008 0.7977 0.3814 0.058 Uiso 1 1 calc R . .
C41 C 0.8553(5) 0.91185(15) 0.4523(2) 0.0373(10) Uani 1 1 d . . .
H41 H 0.9233 0.8861 0.4788 0.045 Uiso 1 1 calc R . .
N1 N 0.3280(3) 0.76184(10) 0.43329(15) 0.0169(6) Uani 1 1 d . . .
N2 N 0.4636(3) 0.67697(10) 0.45072(15) 0.0166(6) Uani 1 1 d . . .
Cl1 Cl 0.56426(9) 0.75829(3) 0.61469(5) 0.0236(2) Uani 1 1 d . . .
Cl2 Cl 0.20599(9) 0.68533(3) 0.59298(5) 0.0249(2) Uani 1 1 d . . .
Cl3 Cl 0.67357(13) 0.88800(5) 0.42083(8) 0.0630(4) Uani 1 1 d . . .
Cl4 Cl 0.8508(2) 0.95781(5) 0.52201(7) 0.0772(5) Uani 1 1 d . . .
Cl5 Cl 0.92866(12) 0.93314(4) 0.36833(6) 0.0434(3) Uani 1 1 d . . .
Zn1 Zn 0.37925(4) 0.719216(14) 0.53550(2) 0.01772(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'
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
N1 C1 C2 121.1(3) . . ?
N1 C1 C17 117.4(3) . . ?
C2 C1 C17 121.5(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C7 120.9(3) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 122.6(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 120.9(3) . . ?
N2 C10 C11 116.8(3) . . ?
C9 C10 C11 122.1(3) . . ?
C16 C11 C12 121.2(3) . . ?
C16 C11 C10 117.9(3) . . ?
C12 C11 C10 120.9(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C23 121.1(3) . . ?
C11 C12 C23 120.6(3) . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C26 118.4(3) . . ?
C15 C14 C26 122.9(3) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.9(3) . . ?
C15 C16 C29 119.8(3) . . ?
C11 C16 C29 122.4(3) . . ?
C18 C17 C22 120.9(3) . . ?
C18 C17 C1 119.1(3) . . ?
C22 C17 C1 120.0(3) . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C32 122.4(3) . . ?
C19 C18 C32 119.2(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 C35 120.1(3) . . ?
C19 C20 C35 120.7(3) . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.2(3) . . ?
C21 C22 C38 120.8(3) . . ?
C17 C22 C38 120.9(3) . . ?
C12 C23 C24 114.7(3) . . ?
C12 C23 C25 109.4(3) . . ?
C24 C23 C25 109.2(3) . . ?
C12 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 113.4(4) . . ?
C27 C26 C14 114.2(3) . . ?
C28 C26 C14 110.8(3) . . ?
C27 C26 H26 105.9 . . ?
C28 C26 H26 105.9 . . ?
C14 C26 H26 105.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 C31 110.0(3) . . ?
C16 C29 C30 112.5(3) . . ?
C31 C29 C30 111.1(3) . . ?
C16 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 C34 110.7(3) . . ?
C18 C32 C33 113.0(3) . . ?
C34 C32 C33 109.7(3) . . ?
C18 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
C33 C32 H32 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C20 113.3(3) . . ?
C37 C35 C36 109.8(3) . . ?
C20 C35 C36 109.6(3) . . ?
C37 C35 H35 108.0 . . ?
C20 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C22 113.8(3) . . ?
C39 C38 C40 109.5(3) . . ?
C22 C38 C40 110.7(3) . . ?
C39 C38 H38 107.5 . . ?
C22 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl4 C41 Cl3 110.9(2) . . ?
Cl4 C41 Cl5 109.8(2) . . ?
Cl3 C41 Cl5 110.1(2) . . ?
Cl4 C41 H41 108.7 . . ?
Cl3 C41 H41 108.7 . . ?
Cl5 C41 H41 108.7 . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Zn1 126.5(2) . . ?
C5 N1 Zn1 113.2(2) . . ?
C10 N2 C6 119.9(3) . . ?
C10 N2 Zn1 127.1(2) . . ?
C6 N2 Zn1 112.9(2) . . ?
N1 Zn1 N2 79.72(10) . . ?
N1 Zn1 Cl2 122.92(8) . . ?
N2 Zn1 Cl2 114.79(8) . . ?
N1 Zn1 Cl1 104.10(8) . . ?
N2 Zn1 Cl1 111.54(8) . . ?
Cl2 Zn1 Cl1 117.71(4) . . ?
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 N1 1.344(4) . ?
C1 C2 1.391(5) . ?
C1 C17 1.503(4) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.368(4) . ?
C5 C6 1.480(5) . ?
C6 N2 1.360(4) . ?
C6 C7 1.394(5) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.347(4) . ?
C10 C11 1.506(4) . ?
C11 C16 1.400(5) . ?
C11 C12 1.411(4) . ?
C12 C13 1.387(4) . ?
C12 C23 1.517(5) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 C26 1.533(5) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 C29 1.524(5) . ?
C17 C18 1.401(4) . ?
C17 C22 1.414(5) . ?
C18 C19 1.403(5) . ?
C18 C32 1.515(5) . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 C35 1.527(5) . ?
C21 C22 1.394(5) . ?
C21 H21 0.9500 . ?
C22 C38 1.529(5) . ?
C23 C24 1.520(5) . ?
C23 C25 1.529(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.497(6) . ?
C26 C28 1.515(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.526(5) . ?
C29 C30 1.527(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.527(5) . ?
C32 C33 1.533(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.513(5) . ?
C35 C36 1.535(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.523(5) . ?
C38 C40 1.536(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Cl4 1.749(4) . ?
C41 Cl3 1.758(4) . ?
C41 Cl5 1.760(4) . ?
C41 H41 1.0000 . ?
N1 Zn1 2.080(3) . ?
N2 Zn1 2.093(3) . ?
Cl1 Zn1 2.2298(9) . ?
Cl2 Zn1 2.1833(9) . ?
