#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341123.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_4341123
loop_
_publ_author_name
'Molon, Mariusz'
'Gemel, Christian'
'Jerabek, Paul'
'Trombach, Lukas'
'Frenking, Gernot'
'Fischer, Roland A.'
_publ_section_title
;
 Hume-Rothery Phase-Inspired Metal-Rich Molecules: Cluster Expansion of
 [Ni(ZnMe)6(ZnCp*)2] by Face Capping with Ni(0)(η(6)-toluene) and
 Ni(I)(η(5)-Cp*).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10403
_journal_page_last               10411
_journal_paper_doi               10.1021/ic5014335
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C33 H56 Ni2 Zn8 '
_chemical_formula_sum            'C33 H56 Ni2 Zn8'
_chemical_formula_weight         1093.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 116.007(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5255(6)
_cell_length_b                   15.5222(7)
_cell_length_c                   12.2666(6)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.21
_cell_volume                     1972.29(19)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '560 images at 1.0 deg. in ω and 25 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    5.723
_exptl_absorpt_correction_T_max  0.5984
_exptl_absorpt_correction_T_min  0.4207
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+6.5112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2473
_reflns_number_total             3608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5014335_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4341122--4341123.cif.'
_cod_original_cell_volume        1972.29(17)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4341123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.66112(12) 0.2500 0.41624(11) 0.0261(3) Uani 1 2 d S
Zn2 Zn 0.80271(12) 0.2500 0.17683(11) 0.0287(3) Uani 1 2 d S
Ni2 Ni 0.38199(13) 0.2500 0.03052(12) 0.0258(3) Uani 1 2 d S
Ni1 Ni 0.61511(12) 0.2500 0.20844(11) 0.0205(3) Uani 1 2 d S
C18 C 0.2580(7) 0.3284(5) -0.1184(7) 0.033(2) Uani 1 1 d .
H18 H 0.2923 0.3835 -0.1348 0.039 Uiso 1 1 calc R
C10 C 0.9060(11) 0.2500 0.0553(11) 0.036(3) Uani 1 2 d S
C5 C 0.7494(8) 0.3244(6) 0.5957(7) 0.0369(18) Uani 1 1 d .
Zn5 Zn 0.45790(8) 0.34304(6) 0.21891(8) 0.0262(2) Uani 1 1 d .
C19 C 0.2832(11) 0.2500 -0.1645(10) 0.038(3) Uani 1 2 d S
C3 C 0.8154(8) 0.4892(5) 0.3522(7) 0.037(2) Uani 1 1 d .
H3A H 0.8422 0.5131 0.2928 0.056 Uiso 1 1 calc R
H3B H 0.8916 0.4803 0.4296 0.056 Uiso 1 1 calc R
H3C H 0.7563 0.5294 0.3639 0.056 Uiso 1 1 calc R
Zn3 Zn 0.72714(9) 0.37798(6) 0.29247(8) 0.0286(2) Uani 1 1 d .
C11 C 0.9469(7) 0.3237(6) 0.1304(7) 0.033(2) Uani 1 1 d .
C2 C 0.5694(9) 0.4294(6) -0.0730(8) 0.041(2) Uani 1 1 d .
H2A H 0.4837 0.4550 -0.1182 0.062 Uiso 1 1 calc R
H2B H 0.5960 0.4009 -0.1297 0.062 Uiso 1 1 calc R
H2C H 0.6316 0.4748 -0.0291 0.062 Uiso 1 1 calc R
C12 C 1.0135(7) 0.2955(5) 0.2535(7) 0.032(2) Uani 1 1 d .
C17 C 0.2083(7) 0.3278(6) -0.0325(8) 0.043(2) Uani 1 1 d .
H17 H 0.2095 0.3823 0.0115 0.051 Uiso 1 1 calc R
C9 C 0.5213(10) 0.3521(7) 0.5771(9) 0.064(3) Uani 1 1 d .
H9A H 0.5189 0.4058 0.5342 0.096 Uiso 1 1 calc R
H9B H 0.5378 0.3653 0.6608 0.096 Uiso 1 1 calc R
H9C H 0.4382 0.3224 0.5361 0.096 Uiso 1 1 calc R
C16 C 0.1847(10) 0.2500 0.0108(11) 0.040(3) Uani 1 2 d S
H16 H 0.1697 0.2500 0.0852 0.048 Uiso 1 2 calc SR
C15 C 1.0822(8) 0.3513(6) 0.3631(7) 0.037(2) Uani 1 1 d .
H15A H 1.1757 0.3457 0.3916 0.055 Uiso 1 1 calc R
H15B H 1.0589 0.3332 0.4275 0.055 Uiso 1 1 calc R
H15C H 1.0569 0.4116 0.3418 0.055 Uiso 1 1 calc R
C8 C 0.7976(12) 0.4161(7) 0.6169(9) 0.070(4) Uani 1 1 d .
H8A H 0.8804 0.4194 0.6126 0.105 Uiso 1 1 calc R
H8B H 0.8090 0.4350 0.6973 0.105 Uiso 1 1 calc R
H8C H 0.7346 0.4535 0.5547 0.105 Uiso 1 1 calc R
C1 C 0.3447(9) 0.4169(6) 0.2603(8) 0.043(2) Uani 1 1 d .
H1A H 0.3969 0.4502 0.3335 0.064 Uiso 1 1 calc R
H1B H 0.2831 0.3810 0.2752 0.064 Uiso 1 1 calc R
H1C H 0.2976 0.4565 0.1930 0.064 Uiso 1 1 calc R
C7 C 0.9674(13) 0.2500 0.6318(12) 0.080(6) Uani 1 2 d S
H7A H 0.9820 0.2054 0.5827 0.121 Uiso 0.50 1 calc PR
H7B H 1.0211 0.2382 0.7180 0.121 Uiso 0.50 1 calc PR
H7C H 0.9902 0.3064 0.6110 0.121 Uiso 0.50 1 calc PR
C14 C 0.9340(9) 0.4165(6) 0.0892(8) 0.050(3) Uani 1 1 d .
H14A H 1.0134 0.4346 0.0851 0.075 Uiso 1 1 calc R
H14B H 0.9192 0.4531 0.1470 0.075 Uiso 1 1 calc R
H14C H 0.8610 0.4219 0.0088 0.075 Uiso 1 1 calc R
C4 C 0.8275(12) 0.2500 0.6068(10) 0.0369(18) Uani 1 2 d S
Zn4 Zn 0.56313(8) 0.34494(6) 0.04275(8) 0.0272(2) Uani 1 1 d .
C6 C 0.6286(8) 0.2944(6) 0.5777(7) 0.037(2) Uani 1 1 d .
C13 C 0.8382(12) 0.2500 -0.0813(11) 0.051(4) Uani 1 2 d S
H13A H 0.9001 0.2643 -0.1134 0.077 Uiso 0.50 1 calc PR
H13B H 0.7688 0.2929 -0.1091 0.077 Uiso 0.50 1 calc PR
H13C H 0.8016 0.1928 -0.1101 0.077 Uiso 0.50 1 calc PR
C20 C 0.3301(12) 0.2500 -0.2609(12) 0.059(4) Uani 1 2 d S
H20A H 0.3666 0.1934 -0.2634 0.088 Uiso 0.50 1 calc PR
H20B H 0.3966 0.2943 -0.2424 0.088 Uiso 0.50 1 calc PR
H20C H 0.2577 0.2622 -0.3398 0.088 Uiso 0.50 1 calc PR
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'
Ni Ni 0.3393 1.1124 '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
C6 Zn1 C6 35.2(4) 4_565 .
C6 Zn1 C4 59.6(3) 4_565 .
C6 Zn1 C4 59.6(3) . .
C6 Zn1 C5 59.4(3) 4_565 .
C6 Zn1 C5 35.4(3) . .
C4 Zn1 C5 36.5(3) . .
C6 Zn1 C5 35.4(3) 4_565 4_565
C6 Zn1 C5 59.4(3) . 4_565
C4 Zn1 C5 36.5(3) . 4_565
C5 Zn1 C5 60.5(4) . 4_565
C6 Zn1 Ni1 153.2(2) 4_565 .
C6 Zn1 Ni1 153.2(2) . .
C4 Zn1 Ni1 142.6(3) . .
C5 Zn1 Ni1 146.2(2) . .
C5 Zn1 Ni1 146.2(2) 4_565 .
C6 Zn1 Zn3 150.8(2) 4_565 .
C6 Zn1 Zn3 116.4(2) . .
C4 Zn1 Zn3 104.4(2) . .
C5 Zn1 Zn3 93.0(2) . .
C5 Zn1 Zn3 140.1(2) 4_565 .
Ni1 Zn1 Zn3 53.24(3) . .
C6 Zn1 Zn3 116.4(2) 4_565 4_565
C6 Zn1 Zn3 150.8(2) . 4_565
C4 Zn1 Zn3 104.4(2) . 4_565
C5 Zn1 Zn3 140.1(2) . 4_565
C5 Zn1 Zn3 93.0(2) 4_565 4_565
Ni1 Zn1 Zn3 53.24(3) . 4_565
Zn3 Zn1 Zn3 90.36(5) . 4_565
C6 Zn1 Zn5 101.2(2) 4_565 4_565
C6 Zn1 Zn5 119.6(2) . 4_565
C4 Zn1 Zn5 149.39(7) . 4_565
C5 Zn1 Zn5 155.0(2) . 4_565
C5 Zn1 Zn5 113.9(2) 4_565 4_565
Ni1 Zn1 Zn5 52.04(4) . 4_565
Zn3 Zn1 Zn5 102.25(4) . 4_565
Zn3 Zn1 Zn5 60.51(3) 4_565 4_565
C6 Zn1 Zn5 119.6(2) 4_565 .
C6 Zn1 Zn5 101.2(2) . .
C4 Zn1 Zn5 149.39(7) . .
C5 Zn1 Zn5 113.9(2) . .
C5 Zn1 Zn5 155.0(2) 4_565 .
Ni1 Zn1 Zn5 52.04(4) . .
Zn3 Zn1 Zn5 60.51(3) . .
Zn3 Zn1 Zn5 102.25(4) 4_565 .
Zn5 Zn1 Zn5 59.54(4) 4_565 .
C10 Zn2 C11 36.1(3) . .
C10 Zn2 C11 36.1(3) . 4_565
C11 Zn2 C11 60.1(4) . 4_565
C10 Zn2 C12 60.4(3) . .
C11 Zn2 C12 36.3(3) . .
C11 Zn2 C12 60.1(3) 4_565 .
C10 Zn2 C12 60.4(3) . 4_565
C11 Zn2 C12 60.1(3) . 4_565
C11 Zn2 C12 36.3(3) 4_565 4_565
C12 Zn2 C12 35.8(4) . 4_565
C10 Zn2 Ni1 152.5(3) . .
C11 Zn2 Ni1 149.3(2) . .
C11 Zn2 Ni1 149.3(2) 4_565 .
C12 Zn2 Ni1 144.5(2) . .
C12 Zn2 Ni1 144.5(2) 4_565 .
C10 Zn2 Zn3 134.49(4) . 4_565
C11 Zn2 Zn3 154.8(2) . 4_565
C11 Zn2 Zn3 101.1(2) 4_565 4_565
C12 Zn2 Zn3 121.3(2) . 4_565
C12 Zn2 Zn3 94.7(2) 4_565 4_565
Ni1 Zn2 Zn3 53.41(3) . 4_565
C10 Zn2 Zn3 134.49(4) . .
C11 Zn2 Zn3 101.1(2) . .
C11 Zn2 Zn3 154.8(2) 4_565 .
C12 Zn2 Zn3 94.7(2) . .
C12 Zn2 Zn3 121.3(2) 4_565 .
Ni1 Zn2 Zn3 53.41(3) . .
Zn3 Zn2 Zn3 90.68(5) 4_565 .
C10 Zn2 Zn4 105.5(3) . 4_565
C11 Zn2 Zn4 136.4(2) . 4_565
C11 Zn2 Zn4 102.63(19) 4_565 4_565
C12 Zn2 Zn4 162.7(2) . 4_565
C12 Zn2 Zn4 130.1(2) 4_565 4_565
Ni1 Zn2 Zn4 51.94(4) . 4_565
Zn3 Zn2 Zn4 59.89(3) 4_565 4_565
Zn3 Zn2 Zn4 102.51(5) . 4_565
C10 Zn2 Zn4 105.5(3) . .
C11 Zn2 Zn4 102.63(19) . .
C11 Zn2 Zn4 136.4(2) 4_565 .
C12 Zn2 Zn4 130.1(2) . .
C12 Zn2 Zn4 162.7(2) 4_565 .
Ni1 Zn2 Zn4 51.94(4) . .
Zn3 Zn2 Zn4 102.51(5) 4_565 .
Zn3 Zn2 Zn4 59.89(3) . .
Zn4 Zn2 Zn4 60.65(4) 4_565 .
C18 Ni2 C18 69.4(4) 4_565 .
C18 Ni2 C19 38.8(3) 4_565 .
C18 Ni2 C19 38.8(3) . .
C18 Ni2 C17 38.0(3) 4_565 4_565
C18 Ni2 C17 81.1(3) . 4_565
C19 Ni2 C17 69.4(4) . 4_565
C18 Ni2 C17 81.1(3) 4_565 .
C18 Ni2 C17 38.0(3) . .
C19 Ni2 C17 69.4(4) . .
C17 Ni2 C17 67.7(5) 4_565 .
C18 Ni2 C16 68.4(3) 4_565 .
C18 Ni2 C16 68.4(3) . .
C19 Ni2 C16 81.9(5) . .
C17 Ni2 C16 37.4(3) 4_565 .
C17 Ni2 C16 37.4(3) . .
C18 Ni2 Zn4 127.8(2) 4_565 .
C18 Ni2 Zn4 86.8(2) . .
C19 Ni2 Zn4 95.0(3) . .
C17 Ni2 Zn4 164.4(3) 4_565 .
C17 Ni2 Zn4 107.9(2) . .
C16 Ni2 Zn4 143.93(3) . .
C18 Ni2 Zn4 86.8(2) 4_565 4_565
C18 Ni2 Zn4 127.8(2) . 4_565
C19 Ni2 Zn4 95.0(3) . 4_565
C17 Ni2 Zn4 107.9(2) 4_565 4_565
C17 Ni2 Zn4 164.4(3) . 4_565
C16 Ni2 Zn4 143.93(3) . 4_565
Zn4 Ni2 Zn4 72.05(6) . 4_565
C18 Ni2 Zn5 159.7(2) 4_565 .
C18 Ni2 Zn5 106.8(2) . .
C19 Ni2 Zn5 144.76(6) . .
C17 Ni2 Zn5 122.6(3) 4_565 .
C17 Ni2 Zn5 84.4(2) . .
C16 Ni2 Zn5 91.6(3) . .
Zn4 Ni2 Zn5 70.41(4) . .
Zn4 Ni2 Zn5 109.58(6) 4_565 .
C18 Ni2 Zn5 106.8(2) 4_565 4_565
C18 Ni2 Zn5 159.7(2) . 4_565
C19 Ni2 Zn5 144.76(6) . 4_565
C17 Ni2 Zn5 84.4(2) 4_565 4_565
C17 Ni2 Zn5 122.6(3) . 4_565
C16 Ni2 Zn5 91.6(3) . 4_565
Zn4 Ni2 Zn5 109.58(6) . 4_565
Zn4 Ni2 Zn5 70.41(4) 4_565 4_565
Zn5 Ni2 Zn5 69.51(5) . 4_565
C18 Ni2 Ni1 140.4(2) 4_565 .
C18 Ni2 Ni1 140.4(2) . .
C19 Ni2 Ni1 141.0(3) . .
C17 Ni2 Ni1 138.3(2) 4_565 .
C17 Ni2 Ni1 138.3(2) . .
C16 Ni2 Ni1 137.1(3) . .
Zn4 Ni2 Ni1 54.96(4) . .
Zn4 Ni2 Ni1 54.96(4) 4_565 .
Zn5 Ni2 Ni1 54.64(4) . .
Zn5 Ni2 Ni1 54.64(4) 4_565 .
Zn3 Ni1 Zn3 115.64(7) . 4_565
Zn3 Ni1 Zn2 72.83(4) . .
Zn3 Ni1 Zn2 72.83(4) 4_565 .
Zn3 Ni1 Zn5 141.29(6) . 4_565
Zn3 Ni1 Zn5 75.30(4) 4_565 4_565
Zn2 Ni1 Zn5 142.07(3) . 4_565
Zn3 Ni1 Zn5 75.30(3) . .
Zn3 Ni1 Zn5 141.29(6) 4_565 .
Zn2 Ni1 Zn5 142.07(3) . .
Zn5 Ni1 Zn5 75.30(6) 4_565 .
Zn3 Ni1 Zn4 142.01(6) . 4_565
Zn3 Ni1 Zn4 74.53(3) 4_565 4_565
Zn2 Ni1 Zn4 76.33(5) . 4_565
Zn5 Ni1 Zn4 75.80(4) 4_565 4_565
Zn5 Ni1 Zn4 121.06(6) . 4_565
Zn3 Ni1 Zn4 74.53(3) . .
Zn3 Ni1 Zn4 142.01(6) 4_565 .
Zn2 Ni1 Zn4 76.33(5) . .
Zn5 Ni1 Zn4 121.06(6) 4_565 .
Zn5 Ni1 Zn4 75.80(4) . .
Zn4 Ni1 Zn4 77.09(6) 4_565 .
Zn3 Ni1 Zn1 72.93(4) . .
Zn3 Ni1 Zn1 72.93(4) 4_565 .
Zn2 Ni1 Zn1 112.88(7) . .
Zn5 Ni1 Zn1 75.90(5) 4_565 .
Zn5 Ni1 Zn1 75.90(5) . .
Zn4 Ni1 Zn1 141.15(3) 4_565 .
Zn4 Ni1 Zn1 141.15(3) . .
Zn3 Ni1 Ni2 122.18(3) . .
Zn3 Ni1 Ni2 122.18(3) 4_565 .
Zn2 Ni1 Ni2 122.91(7) . .
Zn5 Ni1 Ni2 60.92(4) 4_565 .
Zn5 Ni1 Ni2 60.92(4) . .
Zn4 Ni1 Ni2 60.16(4) 4_565 .
Zn4 Ni1 Ni2 60.16(4) . .
Zn1 Ni1 Ni2 124.21(7) . .
C17 C18 C19 121.0(8) . .
C17 C18 Ni2 72.2(5) . .
C19 C18 Ni2 71.1(5) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
Ni2 C18 H18 119.0 . .
C11 C10 C11 108.0(10) . 4_565
C11 C10 C13 125.9(5) . .
C11 C10 C13 125.9(5) 4_565 .
C11 C10 Zn2 72.2(5) . .
C11 C10 Zn2 72.2(5) 4_565 .
C13 C10 Zn2 124.2(8) . .
C6 C5 C4 106.8(8) . .
C6 C5 C8 127.6(9) . .
C4 C5 C8 125.1(9) . .
C6 C5 Zn1 71.8(4) . .
C4 C5 Zn1 71.4(5) . .
C8 C5 Zn1 128.0(6) . .
C1 Zn5 Ni1 169.3(3) . .
C1 Zn5 Ni2 124.5(3) . .
Ni1 Zn5 Ni2 64.44(5) . .
C1 Zn5 Zn3 123.8(3) . .
Ni1 Zn5 Zn3 52.08(3) . .
Ni2 Zn5 Zn3 106.68(5) . .
C1 Zn5 Zn5 125.7(3) . 4_565
Ni1 Zn5 Zn5 52.35(3) . 4_565
Ni2 Zn5 Zn5 55.25(3) . 4_565
Zn3 Zn5 Zn5 100.86(3) . 4_565
C1 Zn5 Zn4 136.7(3) . .
Ni1 Zn5 Zn4 52.11(4) . .
Ni2 Zn5 Zn4 54.35(4) . .
Zn3 Zn5 Zn4 59.13(3) . .
Zn5 Zn5 Zn4 90.58(3) 4_565 .
C1 Zn5 Zn1 117.3(3) . .
Ni1 Zn5 Zn1 52.06(4) . .
Ni2 Zn5 Zn1 107.82(4) . .
Zn3 Zn5 Zn1 57.89(3) . .
Zn5 Zn5 Zn1 60.23(2) 4_565 .
Zn4 Zn5 Zn1 100.23(4) . .
C18 C19 C18 117.4(11) 4_565 .
C18 C19 C20 121.3(5) 4_565 .
C18 C19 C20 121.3(5) . .
C18 C19 Ni2 70.1(5) 4_565 .
C18 C19 Ni2 70.1(5) . .
C20 C19 Ni2 132.7(9) . .
Zn3 C3 H3A 109.5 . .
Zn3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Zn3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C3 Zn3 Ni1 176.1(2) . .
C3 Zn3 Zn2 125.9(3) . .
Ni1 Zn3 Zn2 53.77(4) . .
C3 Zn3 Zn1 129.6(2) . .
Ni1 Zn3 Zn1 53.83(4) . .
Zn2 Zn3 Zn1 89.44(4) . .
C3 Zn3 Zn4 123.1(2) . .
Ni1 Zn3 Zn4 53.02(4) . .
Zn2 Zn3 Zn4 62.24(4) . .
Zn1 Zn3 Zn4 104.18(4) . .
C3 Zn3 Zn5 126.2(3) . .
Ni1 Zn3 Zn5 52.62(4) . .
Zn2 Zn3 Zn5 103.90(4) . .
Zn1 Zn3 Zn5 61.60(4) . .
Zn4 Zn3 Zn5 60.91(3) . .
C10 C11 C12 108.2(8) . .
C10 C11 C14 126.6(8) . .
C12 C11 C14 125.0(8) . .
C10 C11 Zn2 71.7(6) . .
C12 C11 Zn2 72.3(4) . .
C14 C11 Zn2 125.7(5) . .
Zn4 C2 H2A 109.5 . .
Zn4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Zn4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C12 C12 C11 107.8(5) 4_565 .
C12 C12 C15 125.2(5) 4_565 .
C11 C12 C15 126.7(8) . .
C12 C12 Zn2 72.1(2) 4_565 .
C11 C12 Zn2 71.3(4) . .
C15 C12 Zn2 126.3(5) . .
C16 C17 C18 120.2(9) . .
C16 C17 Ni2 71.6(6) . .
C18 C17 Ni2 69.8(5) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
Ni2 C17 H17 119.1 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C17 C16 C17 120.2(12) . 4_565
C17 C16 Ni2 71.0(6) . .
C17 C16 Ni2 71.0(6) 4_565 .
C17 C16 H16 119.2 . .
C17 C16 H16 119.2 4_565 .
Ni2 C16 H16 119.2 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Zn5 C1 H1A 109.5 . .
Zn5 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Zn5 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C5 C4 C5 107.3(11) 4_565 .
C5 C4 C7 126.3(5) 4_565 .
C5 C4 C7 126.3(5) . .
C5 C4 Zn1 72.1(5) 4_565 .
C5 C4 Zn1 72.1(5) . .
C7 C4 Zn1 123.6(8) . .
C2 Zn4 Ni1 164.8(3) . .
C2 Zn4 Ni2 130.2(3) . .
Ni1 Zn4 Ni2 64.88(5) . .
C2 Zn4 Zn3 116.1(3) . .
Ni1 Zn4 Zn3 52.45(3) . .
Ni2 Zn4 Zn3 108.20(5) . .
C2 Zn4 Zn5 135.0(3) . .
Ni1 Zn4 Zn5 52.09(4) . .
Ni2 Zn4 Zn5 55.24(4) . .
Zn3 Zn4 Zn5 59.96(3) . .
C2 Zn4 Zn2 114.9(3) . .
Ni1 Zn4 Zn2 51.73(4) . .
Ni2 Zn4 Zn2 107.12(4) . .
Zn3 Zn4 Zn2 57.87(3) . .
Zn5 Zn4 Zn2 100.14(4) . .
C2 Zn4 Zn4 132.1(3) . 4_565
Ni1 Zn4 Zn4 51.46(3) . 4_565
Ni2 Zn4 Zn4 53.98(3) . 4_565
Zn3 Zn4 Zn4 100.36(3) . 4_565
Zn5 Zn4 Zn4 89.42(3) . 4_565
Zn2 Zn4 Zn4 59.67(2) . 4_565
C6 C6 C5 109.6(5) 4_565 .
C6 C6 C9 126.0(6) 4_565 .
C5 C6 C9 123.9(9) . .
C6 C6 Zn1 72.4(2) 4_565 .
C5 C6 Zn1 72.8(4) . .
C9 C6 Zn1 128.0(6) . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C6 2.279(7) 4_565
Zn1 C6 2.279(7) .
Zn1 C4 2.283(11) .
Zn1 C5 2.292(7) .
Zn1 C5 2.292(7) 4_565
Zn1 Ni1 2.3651(17) .
Zn1 Zn3 2.8007(13) .
Zn1 Zn3 2.8007(13) 4_565
Zn1 Zn5 2.9084(14) 4_565
Zn1 Zn5 2.9084(14) .
Zn2 C10 2.279(11) .
Zn2 C11 2.286(8) .
Zn2 C11 2.286(8) 4_565
Zn2 C12 2.299(7) .
Zn2 C12 2.299(7) 4_565
Zn2 Ni1 2.3580(18) .
Zn2 Zn3 2.7930(13) 4_565
Zn2 Zn3 2.7930(13) .
Zn2 Zn4 2.9186(14) 4_565
Zn2 Zn4 2.9186(14) .
Ni2 C18 2.138(7) 4_565
Ni2 C18 2.138(7) .
Ni2 C19 2.152(11) .
Ni2 C17 2.170(8) 4_565
Ni2 C17 2.170(8) .
Ni2 C16 2.178(11) .
Ni2 Zn4 2.5057(14) .
Ni2 Zn4 2.5057(14) 4_565
Ni2 Zn5 2.5334(14) .
Ni2 Zn5 2.5334(14) 4_565
Ni2 Ni1 2.6153(18) .
Ni1 Zn3 2.3471(11) .
Ni1 Zn3 2.3471(11) 4_565
Ni1 Zn5 2.3642(14) 4_565
Ni1 Zn5 2.3642(14) .
Ni1 Zn4 2.3650(13) 4_565
Ni1 Zn4 2.3650(13) .
C18 C17 1.403(12) .
C18 C19 1.424(10) .
C18 H18 1.0000 .
C10 C11 1.414(11) .
C10 C11 1.414(11) 4_565
C10 C13 1.506(16) .
C5 C6 1.391(11) .
C5 C4 1.434(11) .
C5 C8 1.508(12) .
Zn5 C1 1.964(8) .
Zn5 Zn3 2.8779(13) .
Zn5 Zn5 2.8884(18) 4_565
Zn5 Zn4 2.9050(12) .
C19 C18 1.424(10) 4_565
C19 C20 1.500(17) .
C3 Zn3 1.975(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
Zn3 Zn4 2.8533(12) .
C11 C12 1.429(11) .
C11 C14 1.512(12) .
C2 Zn4 1.958(8) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C12 C12 1.414(17) 4_565
C12 C15 1.501(11) .
C17 C16 1.394(11) .
C17 H17 1.0000 .
C9 C6 1.524(12) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C16 C17 1.394(11) 4_565
C16 H16 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C7 C4 1.503(17) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C4 C5 1.434(11) 4_565
Zn4 Zn4 2.9473(19) 4_565
C6 C6 1.379(18) 4_565
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
