#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110523.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_4110523
loop_
_publ_author_name
'Alfred Wooten'
'Patrick J. Carroll'
'Aaron G. Maestri'
'Patrick J. Walsh'
_publ_section_title
;
 Unprecedented Alkene Complex of Zinc(II): Structures and Bonding of
 Divinylzinc Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4624
_journal_page_last               4631
_journal_paper_doi               10.1021/ja058700x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C16 H28 Zn2'
_chemical_formula_weight         351.12
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7796(13)
_cell_length_b                   9.9314(5)
_cell_length_c                   19.5957(13)
_cell_measurement_temperature    143(1)
_cell_volume                     3458.8(4)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41613
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.537
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.384
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                9103
_reflns_number_total             14030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058700xsi20051222_041439.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4110523
loop_
_symmetry_equiv_pos_as_xyz
'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 0.49272(7) 0.71312(11) 0.01060(7) 0.0220(3) Uani 1 1 d .
Zn2 Zn 0.48161(6) 0.96472(11) -0.01517(6) 0.0213(3) Uani 1 1 d .
C1 C 0.4280(5) 0.5479(9) 0.0304(5) 0.024(2) Uani 1 1 d .
C2 C 0.4291(6) 0.5575(9) 0.0994(5) 0.026(2) Uani 1 1 d .
C3 C 0.3613(7) 0.5579(16) 0.1145(8) 0.059(4) Uani 1 1 d .
H3A H 0.3178 0.5330 0.0691 0.088 Uiso 1 1 calc R
H3B H 0.3543 0.6463 0.1301 0.088 Uiso 1 1 calc R
H3C H 0.3684 0.4945 0.1541 0.088 Uiso 1 1 calc R
C4 C 0.5020(6) 0.5725(12) 0.1735(5) 0.037(2) Uani 1 1 d .
H4A H 0.5440 0.5816 0.1616 0.055 Uiso 1 1 calc R
H4B H 0.5089 0.4943 0.2046 0.055 Uiso 1 1 calc R
H4C H 0.4986 0.6510 0.2004 0.055 Uiso 1 1 calc R
C5 C 0.3977(6) 1.1145(9) -0.0443(6) 0.029(2) Uani 1 1 d U
C6 C 0.3568(5) 1.1540(10) -0.0088(6) 0.028(2) Uani 1 1 d .
C7 C 0.2796(6) 1.2093(13) -0.0470(7) 0.047(3) Uani 1 1 d .
H7A H 0.2804 1.3031 -0.0347 0.070 Uiso 1 1 calc R
H7B H 0.2475 1.1615 -0.0302 0.070 Uiso 1 1 calc R
H7C H 0.2608 1.1993 -0.1010 0.070 Uiso 1 1 calc R
C8 C 0.3885(6) 1.1562(11) 0.0759(5) 0.033(2) Uani 1 1 d .
H8A H 0.4401 1.1278 0.0976 0.049 Uiso 1 1 calc R
H8B H 0.3601 1.0962 0.0919 0.049 Uiso 1 1 calc R
H8C H 0.3855 1.2459 0.0926 0.049 Uiso 1 1 calc R
C9 C 0.5035(6) 0.8681(10) 0.0915(6) 0.025(2) Uani 1 1 d .
C10 C 0.5636(6) 0.9030(9) 0.1528(6) 0.029(2) Uani 1 1 d .
C11 C 0.5640(9) 0.9422(14) 0.2271(8) 0.064(4) Uani 1 1 d .
H11A H 0.5147 0.9287 0.2243 0.096 Uiso 1 1 calc R
H11B H 0.5777 1.0353 0.2375 0.096 Uiso 1 1 calc R
H11C H 0.5997 0.8875 0.2671 0.096 Uiso 1 1 calc R
C12 C 0.6416(6) 0.9116(12) 0.1563(6) 0.040(3) Uani 1 1 d .
H12A H 0.6395 0.8841 0.1085 0.060 Uiso 1 1 calc R
H12B H 0.6751 0.8534 0.1958 0.060 Uiso 1 1 calc R
H12C H 0.6595 1.0026 0.1670 0.060 Uiso 1 1 calc R
C13 C 0.4384(5) 0.7889(10) -0.0986(5) 0.026(2) Uani 1 1 d .
C14 C 0.3632(6) 0.8079(10) -0.1385(6) 0.031(2) Uani 1 1 d .
C15 C 0.3110(6) 0.8074(12) -0.1021(7) 0.046(3) Uani 1 1 d .
H15A H 0.3386 0.7865 -0.0491 0.070 Uiso 1 1 calc R
H15B H 0.2725 0.7409 -0.1261 0.070 Uiso 1 1 calc R
H15C H 0.2881 0.8946 -0.1076 0.070 Uiso 1 1 calc R
C16 C 0.3273(7) 0.8268(17) -0.2216(7) 0.065(4) Uani 1 1 d .
H16A H 0.3637 0.8122 -0.2409 0.097 Uiso 1 1 calc R
H16B H 0.3080 0.9169 -0.2335 0.097 Uiso 1 1 calc R
H16C H 0.2867 0.7637 -0.2446 0.097 Uiso 1 1 calc R
Zn3 Zn 0.51401(6) 0.51513(10) 0.51886(6) 0.0210(3) Uani 1 1 d .
Zn4 Zn 0.48626(6) 0.26450(11) 0.50334(7) 0.0225(3) Uani 1 1 d .
C17 C 0.5339(5) 0.6602(9) 0.6038(5) 0.025(2) Uani 1 1 d U
C18 C 0.4922(6) 0.7020(9) 0.6382(5) 0.031(2) Uani 1 1 d U
C19 C 0.5204(8) 0.7531(15) 0.7149(8) 0.064(4) Uani 1 1 d .
H19A H 0.5734 0.7357 0.7416 0.096 Uiso 1 1 calc R
H19B H 0.4948 0.7093 0.7406 0.096 Uiso 1 1 calc R
H19C H 0.5116 0.8484 0.7135 0.096 Uiso 1 1 calc R
C20 C 0.4022(6) 0.7059(11) 0.5920(7) 0.043(3) Uani 1 1 d .
H20A H 0.3874 0.6738 0.5413 0.064 Uiso 1 1 calc R
H20B H 0.3849 0.7967 0.5903 0.064 Uiso 1 1 calc R
H20C H 0.3804 0.6496 0.6170 0.064 Uiso 1 1 calc R
C21 C 0.4549(5) 0.0967(9) 0.5635(5) 0.026(2) Uani 1 1 d .
C22 C 0.3824(6) 0.1093(10) 0.5488(6) 0.035(3) Uani 1 1 d .
C23 C 0.3604(8) 0.1240(17) 0.6123(8) 0.068(4) Uani 1 1 d .
H23A H 0.4047 0.1254 0.6599 0.102 Uiso 1 1 calc R
H23B H 0.3291 0.0495 0.6116 0.102 Uiso 1 1 calc R
H23C H 0.3331 0.2066 0.6062 0.102 Uiso 1 1 calc R
C24 C 0.3164(5) 0.1196(11) 0.4689(7) 0.043(3) Uani 1 1 d .
H24A H 0.3357 0.1229 0.4317 0.064 Uiso 1 1 calc R
H24B H 0.2881 0.1999 0.4656 0.064 Uiso 1 1 calc R
H24C H 0.2844 0.0424 0.4597 0.064 Uiso 1 1 calc R
C25 C 0.4048(6) 0.4206(9) 0.4823(7) 0.033(2) Uani 1 1 d U
C26 C 0.3507(6) 0.4589(10) 0.4158(6) 0.031(2) Uani 1 1 d .
C27 C 0.2752(6) 0.5031(13) 0.4057(6) 0.043(3) Uani 1 1 d .
H27A H 0.2750 0.5107 0.4544 0.065 Uiso 1 1 calc R
H27B H 0.2383 0.4382 0.3754 0.065 Uiso 1 1 calc R
H27C H 0.2636 0.5889 0.3807 0.065 Uiso 1 1 calc R
C28 C 0.3609(6) 0.4664(10) 0.3464(5) 0.032(2) Uani 1 1 d .
H28A H 0.4119 0.4442 0.3578 0.048 Uiso 1 1 calc R
H28B H 0.3499 0.5560 0.3262 0.048 Uiso 1 1 calc R
H28C H 0.3274 0.4039 0.3097 0.048 Uiso 1 1 calc R
C29 C 0.5899(6) 0.3336(10) 0.5689(5) 0.028(2) Uani 1 1 d U
C30 C 0.6234(6) 0.3528(10) 0.6475(5) 0.031(2) Uani 1 1 d .
C31 C 0.5827(8) 0.3575(12) 0.6950(6) 0.049(3) Uani 1 1 d .
H31A H 0.5297 0.3653 0.6631 0.073 Uiso 1 1 calc R
H31B H 0.5995 0.4339 0.7284 0.073 Uiso 1 1 calc R
H31C H 0.5924 0.2765 0.7246 0.073 Uiso 1 1 calc R
C32 C 0.7049(7) 0.3801(15) 0.6876(8) 0.076(5) Uani 1 1 d .
H32A H 0.7297 0.3409 0.6598 0.114 Uiso 1 1 calc R
H32B H 0.7248 0.3415 0.7376 0.114 Uiso 1 1 calc R
H32C H 0.7133 0.4756 0.6915 0.114 Uiso 1 1 calc R
Zn5 Zn -0.01530(6) 0.16960(11) 0.01111(6) 0.0228(3) Uani 1 1 d .
Zn6 Zn 0.01818(6) 0.41686(12) 0.02196(6) 0.0238(3) Uani 1 1 d .
C33 C -0.0188(6) 0.0216(11) 0.0838(5) 0.030(2) Uani 1 1 d U
C34 C -0.0789(6) -0.0169(11) 0.0928(6) 0.036(3) Uani 1 1 d .
C35 C -0.1578(6) 0.0067(12) 0.0366(7) 0.043(3) Uani 1 1 d .
H35A H -0.1583 0.0539 -0.0064 0.065 Uiso 1 1 calc R
H35B H -0.1830 0.0597 0.0594 0.065 Uiso 1 1 calc R
H35C H -0.1831 -0.0781 0.0203 0.065 Uiso 1 1 calc R
C36 C -0.0767(9) -0.0977(18) 0.1574(8) 0.076(5) Uani 1 1 d .
H36A H -0.0436 -0.1731 0.1661 0.114 Uiso 1 1 calc R
H36B H -0.1264 -0.1296 0.1459 0.114 Uiso 1 1 calc R
H36C H -0.0588 -0.0427 0.2022 0.114 Uiso 1 1 calc R
C37 C 0.0290(5) 0.5700(12) 0.0985(6) 0.031(2) Uani 1 1 d .
C38 C 0.0907(7) 0.6009(11) 0.1591(6) 0.039(3) Uani 1 1 d .
C39 C 0.0929(8) 0.659(2) 0.2302(7) 0.090(7) Uani 1 1 d .
H39A H 0.0505 0.7180 0.2176 0.135 Uiso 1 1 calc R
H39B H 0.1386 0.7093 0.2563 0.135 Uiso 1 1 calc R
H39C H 0.0908 0.5879 0.2623 0.135 Uiso 1 1 calc R
C40 C 0.1687(6) 0.5808(12) 0.1651(6) 0.038(3) Uani 1 1 d .
H40A H 0.1656 0.5315 0.1217 0.057 Uiso 1 1 calc R
H40B H 0.1985 0.5311 0.2105 0.057 Uiso 1 1 calc R
H40C H 0.1916 0.6668 0.1670 0.057 Uiso 1 1 calc R
C41 C 0.0981(5) 0.2569(11) 0.0522(6) 0.027(2) Uani 1 1 d .
C42 C 0.1467(5) 0.2336(10) 0.1231(6) 0.028(2) Uani 1 1 d .
C43 C 0.1268(7) 0.2437(13) 0.1884(6) 0.045(3) Uani 1 1 d .
H43A H 0.0746 0.2671 0.1698 0.068 Uiso 1 1 calc R
H43B H 0.1572 0.3117 0.2231 0.068 Uiso 1 1 calc R
H43C H 0.1358 0.1586 0.2142 0.068 Uiso 1 1 calc R
C44 C 0.2277(7) 0.1984(18) 0.1465(8) 0.069(4) Uani 1 1 d .
H44A H 0.2397 0.1161 0.1751 0.103 Uiso 1 1 calc R
H44B H 0.2593 0.2694 0.1773 0.103 Uiso 1 1 calc R
H44C H 0.2359 0.1870 0.1021 0.103 Uiso 1 1 calc R
C45 C -0.0946(6) 0.3357(11) -0.0279(6) 0.033(2) Uani 1 1 d .
C46 C -0.1406(6) 0.3569(11) 0.0038(6) 0.031(2) Uani 1 1 d .
C47 C -0.1176(7) 0.3554(13) 0.0847(6) 0.045(3) Uani 1 1 d .
H47A H -0.0662 0.3268 0.1107 0.068 Uiso 1 1 calc R
H47B H -0.1490 0.2941 0.0959 0.068 Uiso 1 1 calc R
H47C H -0.1225 0.4442 0.1014 0.068 Uiso 1 1 calc R
C48 C -0.2261(7) 0.3761(16) -0.0432(10) 0.074(5) Uani 1 1 d .
H48A H -0.2372 0.3921 -0.0953 0.111 Uiso 1 1 calc R
H48B H -0.2425 0.4517 -0.0238 0.111 Uiso 1 1 calc R
H48C H -0.2519 0.2965 -0.0396 0.111 Uiso 1 1 calc R
Zn7 Zn 0.01441(6) 0.07071(12) 0.48801(6) 0.0242(3) Uani 1 1 d .
Zn8 Zn 0.02029(6) 0.31984(12) 0.52187(6) 0.0258(3) Uani 1 1 d .
C49 C 0.0937(6) -0.0738(11) 0.5017(6) 0.030(2) Uani 1 1 d .
C50 C 0.1181(6) -0.1214(11) 0.4538(7) 0.038(3) Uani 1 1 d .
C51 C 0.1844(8) -0.2065(14) 0.4740(10) 0.072(5) Uani 1 1 d .
H51A H 0.2130 -0.2082 0.5283 0.109 Uiso 1 1 calc R
H51B H 0.2150 -0.1708 0.4514 0.109 Uiso 1 1 calc R
H51C H 0.1689 -0.2963 0.4557 0.109 Uiso 1 1 calc R
C52 C 0.0729(10) -0.0988(13) 0.3650(9) 0.077(5) Uani 1 1 d .
H52A H 0.0663 -0.1836 0.3393 0.115 Uiso 1 1 calc R
H52B H 0.1004 -0.0385 0.3482 0.115 Uiso 1 1 calc R
H52C H 0.0245 -0.0608 0.3537 0.115 Uiso 1 1 calc R
C53 C 0.0928(5) 0.4892(11) 0.5359(6) 0.032(2) Uani 1 1 d .
C54 C 0.1534(6) 0.4942(11) 0.6067(6) 0.034(3) Uani 1 1 d .
C55 C 0.2318(6) 0.5208(14) 0.6168(6) 0.052(3) Uani 1 1 d .
H55A H 0.2352 0.4993 0.5707 0.078 Uiso 1 1 calc R
H55B H 0.2665 0.4660 0.6574 0.078 Uiso 1 1 calc R
H55C H 0.2438 0.6141 0.6289 0.078 Uiso 1 1 calc R
C56 C 0.1460(7) 0.4900(12) 0.6787(6) 0.042(3) Uani 1 1 d .
H56A H 0.0950 0.4685 0.6681 0.062 Uiso 1 1 calc R
H56B H 0.1590 0.5763 0.7032 0.062 Uiso 1 1 calc R
H56C H 0.1791 0.4226 0.7115 0.062 Uiso 1 1 calc R
C57 C -0.0071(5) 0.2406(11) 0.4120(5) 0.026(2) Uani 1 1 d U
C58 C 0.0349(7) 0.2498(12) 0.3761(7) 0.047(3) Uani 1 1 d .
C59 C 0.1165(7) 0.2470(15) 0.4113(8) 0.060(4) Uani 1 1 d .
H59A H 0.1354 0.3372 0.4154 0.090 Uiso 1 1 calc R
H59B H 0.1334 0.1942 0.3807 0.090 Uiso 1 1 calc R
H59C H 0.1347 0.2079 0.4610 0.090 Uiso 1 1 calc R
C60 C -0.0021(10) 0.2660(16) 0.2847(9) 0.080(5) Uani 1 1 d .
H60A H -0.0558 0.2581 0.2643 0.120 Uiso 1 1 calc R
H60B H 0.0169 0.1969 0.2636 0.120 Uiso 1 1 calc R
H60C H 0.0106 0.3527 0.2720 0.120 Uiso 1 1 calc R
C61 C 0.0438(5) 0.1735(11) 0.6050(6) 0.028(2) Uani 1 1 d .
C62 C 0.1098(6) 0.1321(11) 0.6549(6) 0.037(3) Uani 1 1 d .
C63 C 0.1812(6) 0.1495(13) 0.6473(7) 0.045(3) Uani 1 1 d .
H63A H 0.1699 0.1833 0.5976 0.067 Uiso 1 1 calc R
H63B H 0.2062 0.0642 0.6545 0.067 Uiso 1 1 calc R
H63C H 0.2133 0.2120 0.6849 0.067 Uiso 1 1 calc R
C64 C 0.1183(8) 0.0600(18) 0.7273(8) 0.077(5) Uani 1 1 d .
H64A H 0.0784 0.0872 0.7396 0.115 Uiso 1 1 calc R
H64B H 0.1659 0.0831 0.7684 0.115 Uiso 1 1 calc R
H64C H 0.1159 -0.0356 0.7193 0.115 Uiso 1 1 calc R
H1 H 0.3812 0.5392 -0.0135 0.040 Uiso 1 1 d .
H5 H 0.3751 1.1148 -0.0987 0.040 Uiso 1 1 d .
H9 H 0.4559 0.8641 0.0927 0.040 Uiso 1 1 d .
H13 H 0.4696 0.7860 -0.1247 0.040 Uiso 1 1 d .
H17 H 0.5879 0.6585 0.6319 0.040 Uiso 1 1 d .
H21 H 0.4925 0.0913 0.6150 0.040 Uiso 1 1 d .
H25 H 0.3949 0.4176 0.5261 0.040 Uiso 1 1 d .
H29 H 0.6204 0.3374 0.5420 0.040 Uiso 1 1 d .
H33 H 0.0304 -0.0011 0.1211 0.040 Uiso 1 1 d .
H37 H -0.0192 0.5864 0.0990 0.040 Uiso 1 1 d .
H41 H 0.1138 0.2526 0.0125 0.040 Uiso 1 1 d .
H45 H -0.1154 0.3328 -0.0828 0.040 Uiso 1 1 d .
H49 H 0.1221 -0.0901 0.5552 0.040 Uiso 1 1 d .
H53 H 0.1014 0.4925 0.4910 0.040 Uiso 1 1 d .
H57 H -0.0610 0.2438 0.3838 0.040 Uiso 1 1 d .
H61 H 0.0002 0.1577 0.6137 0.040 Uiso 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'
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
C13 Zn1 C9 109.9(4) . .
C13 Zn1 C5 117.9(4) . 2_645
C9 Zn1 C5 109.4(4) . 2_645
C13 Zn1 C1 111.9(4) . .
C9 Zn1 C1 106.2(4) . .
C5 Zn1 C1 100.7(3) 2_645 .
C13 Zn1 Zn2 113.5(3) . 2_645
C9 Zn1 Zn2 136.3(3) . 2_645
C5 Zn1 Zn2 52.8(3) 2_645 2_645
C1 Zn1 Zn2 52.4(2) . 2_645
C13 Zn1 Zn2 58.4(3) . .
C9 Zn1 Zn2 54.2(3) . .
C5 Zn1 Zn2 119.1(3) 2_645 .
C1 Zn1 Zn2 139.2(2) . .
Zn2 Zn1 Zn2 166.34(5) 2_645 .
C1 Zn2 C5 107.5(4) 2_655 .
C1 Zn2 C9 119.2(4) 2_655 .
C5 Zn2 C9 111.9(4) . .
C1 Zn2 C13 105.8(4) 2_655 .
C5 Zn2 C13 110.0(4) . .
C9 Zn2 C13 101.9(4) . .
C1 Zn2 Zn1 56.6(2) 2_655 2_655
C5 Zn2 Zn1 56.0(3) . 2_655
C9 Zn2 Zn1 116.7(3) . 2_655
C13 Zn2 Zn1 141.4(2) . 2_655
C1 Zn2 Zn1 114.2(2) 2_655 .
C5 Zn2 Zn1 137.4(3) . .
C9 Zn2 Zn1 53.8(3) . .
C13 Zn2 Zn1 50.5(2) . .
Zn1 Zn2 Zn1 163.85(5) 2_655 .
C2 C1 Zn2 122.0(7) . 2_645
C2 C1 Zn1 111.5(6) . .
Zn2 C1 Zn1 71.0(3) 2_645 .
C1 C2 C3 125.4(9) . .
C1 C2 C4 123.2(9) . .
C3 C2 C4 111.4(9) . .
C6 C5 Zn2 130.5(8) . .
C6 C5 Zn1 117.1(7) . 2_655
Zn2 C5 Zn1 71.3(3) . 2_655
C5 C6 C7 124.9(10) . .
C5 C6 C8 121.8(9) . .
C7 C6 C8 113.1(9) . .
C10 C9 Zn1 128.3(8) . .
C10 C9 Zn2 118.9(7) . .
Zn1 C9 Zn2 72.1(3) . .
C9 C10 C11 124.9(10) . .
C9 C10 C12 123.4(10) . .
C11 C10 C12 111.6(10) . .
C14 C13 Zn1 126.0(8) . .
C14 C13 Zn2 106.1(7) . .
Zn1 C13 Zn2 71.1(3) . .
C13 C14 C16 122.0(10) . .
C13 C14 C15 122.6(9) . .
C16 C14 C15 115.4(10) . .
C17 Zn3 C21 108.9(4) . 2_656
C17 Zn3 C25 111.8(4) . .
C21 Zn3 C25 119.5(4) 2_656 .
C17 Zn3 C29 110.0(4) . .
C21 Zn3 C29 105.9(4) 2_656 .
C25 Zn3 C29 99.9(4) . .
C17 Zn3 Zn4 56.5(3) . 2_656
C21 Zn3 Zn4 58.1(2) 2_656 2_656
C25 Zn3 Zn4 116.3(3) . 2_656
C29 Zn3 Zn4 143.7(3) . 2_656
C17 Zn3 Zn4 136.2(3) . .
C21 Zn3 Zn4 113.7(2) 2_656 .
C25 Zn3 Zn4 53.4(3) . .
C29 Zn3 Zn4 48.8(3) . .
Zn4 Zn3 Zn4 164.01(5) 2_656 .
C29 Zn4 C25 110.3(4) . .
C29 Zn4 C17 118.4(4) . 2_646
C25 Zn4 C17 110.4(4) . 2_646
C29 Zn4 C21 110.7(4) . .
C25 Zn4 C21 106.0(4) . .
C17 Zn4 C21 99.9(3) 2_646 .
C29 Zn4 Zn3 111.9(3) . 2_646
C25 Zn4 Zn3 137.3(3) . 2_646
C17 Zn4 Zn3 52.4(2) 2_646 2_646
C21 Zn4 Zn3 52.3(2) . 2_646
C29 Zn4 Zn3 58.7(3) . .
C25 Zn4 Zn3 54.4(3) . .
C17 Zn4 Zn3 120.8(2) 2_646 .
C21 Zn4 Zn3 138.5(3) . .
Zn3 Zn4 Zn3 166.09(5) 2_646 .
C18 C17 Zn3 131.8(8) . .
C18 C17 Zn4 115.9(6) . 2_656
Zn3 C17 Zn4 71.1(3) . 2_656
C17 C18 C19 126.1(10) . .
C17 C18 C20 120.0(9) . .
C19 C18 C20 113.8(10) . .
C22 C21 Zn3 120.8(8) . 2_646
C22 C21 Zn4 109.3(7) . .
Zn3 C21 Zn4 69.6(3) 2_646 .
C21 C22 C23 120.5(11) . .
C21 C22 C24 125.0(10) . .
C23 C22 C24 114.4(10) . .
C26 C25 Zn4 127.6(8) . .
C26 C25 Zn3 117.2(8) . .
Zn4 C25 Zn3 72.1(3) . .
C25 C26 C28 123.2(9) . .
C25 C26 C27 123.1(9) . .
C28 C26 C27 113.7(9) . .
C30 C29 Zn4 127.7(8) . .
C30 C29 Zn3 105.7(7) . .
Zn4 C29 Zn3 72.5(3) . .
C29 C30 C31 125.0(10) . .
C29 C30 C32 119.4(11) . .
C31 C30 C32 115.4(11) . .
C33 Zn5 C45 123.0(4) . .
C33 Zn5 C41 111.4(4) . .
C45 Zn5 C41 107.0(4) . .
C33 Zn5 C37 108.4(4) . 2_545
C45 Zn5 C37 103.3(4) . 2_545
C41 Zn5 C37 101.3(4) . 2_545
C33 Zn5 Zn6 136.0(3) . .
C45 Zn5 Zn6 54.1(3) . .
C41 Zn5 Zn6 53.1(3) . .
C37 Zn5 Zn6 114.9(3) 2_545 .
C33 Zn5 Zn6 58.6(3) . 2_545
C45 Zn5 Zn6 135.7(3) . 2_545
C41 Zn5 Zn6 112.4(3) . 2_545
C37 Zn5 Zn6 50.2(3) 2_545 2_545
Zn6 Zn5 Zn6 160.03(5) . 2_545
C37 Zn6 C41 121.0(4) . .
C37 Zn6 C45 111.0(4) . .
C41 Zn6 C45 109.9(4) . .
C37 Zn6 C33 106.1(4) . 2
C41 Zn6 C33 106.7(4) . 2
C45 Zn6 C33 99.9(4) . 2
C37 Zn6 Zn5 135.3(3) . .
C41 Zn6 Zn5 55.6(3) . .
C45 Zn6 Zn5 54.5(3) . .
C33 Zn6 Zn5 117.6(2) 2 .
C37 Zn6 Zn5 57.0(3) . 2
C41 Zn6 Zn5 136.4(3) . 2
C45 Zn6 Zn5 110.1(3) . 2
C33 Zn6 Zn5 49.5(2) 2 2
Zn5 Zn6 Zn5 160.98(5) . 2
C34 C33 Zn5 126.6(8) . .
C34 C33 Zn6 110.1(8) . 2_545
Zn5 C33 Zn6 71.9(3) . 2_545
C33 C34 C35 124.5(10) . .
C33 C34 C36 125.1(11) . .
C35 C34 C36 110.3(10) . .
C38 C37 Zn6 125.7(9) . .
C38 C37 Zn5 115.5(8) . 2
Zn6 C37 Zn5 72.8(3) . 2
C37 C38 C39 124.6(11) . .
C37 C38 C40 123.7(10) . .
C39 C38 C40 111.7(10) . .
C42 C41 Zn6 122.1(8) . .
C42 C41 Zn5 118.0(7) . .
Zn6 C41 Zn5 71.3(3) . .
C41 C42 C43 123.1(9) . .
C41 C42 C44 123.3(10) . .
C43 C42 C44 113.5(10) . .
C46 C45 Zn6 120.9(8) . .
C46 C45 Zn5 119.6(8) . .
Zn6 C45 Zn5 71.4(3) . .
C45 C46 C47 124.3(10) . .
C45 C46 C48 122.6(10) . .
C47 C46 C48 112.9(10) . .
C49 Zn7 C53 113.2(4) . 2_546
C49 Zn7 C57 122.8(4) . .
C53 Zn7 C57 105.6(4) 2_546 .
C49 Zn7 C61 109.3(4) . .
C53 Zn7 C61 100.2(4) 2_546 .
C57 Zn7 C61 102.9(4) . .
C49 Zn7 Zn8 134.3(3) . .
C53 Zn7 Zn8 110.8(3) 2_546 .
C57 Zn7 Zn8 52.9(3) . .
C61 Zn7 Zn8 50.1(3) . .
C49 Zn7 Zn8 59.7(3) . 2_546
C53 Zn7 Zn8 53.5(3) 2_546 2_546
C57 Zn7 Zn8 137.6(3) . 2_546
C61 Zn7 Zn8 116.1(3) . 2_546
Zn8 Zn7 Zn8 160.12(5) . 2_546
C61 Zn8 C57 113.9(4) . .
C61 Zn8 C53 122.7(4) . .
C57 Zn8 C53 106.2(4) . .
C61 Zn8 C49 109.5(4) . 2_556
C57 Zn8 C49 99.9(4) . 2_556
C53 Zn8 C49 101.7(4) . 2_556
C61 Zn8 Zn7 59.7(3) . .
C57 Zn8 Zn7 54.2(3) . .
C53 Zn8 Zn7 138.1(3) . .
C49 Zn8 Zn7 117.1(3) 2_556 .
C61 Zn8 Zn7 134.2(3) . 2_556
C57 Zn8 Zn7 110.0(3) . 2_556
C53 Zn8 Zn7 52.5(3) . 2_556
C49 Zn8 Zn7 49.2(3) 2_556 2_556
Zn7 Zn8 Zn7 160.20(5) . 2_556
C50 C49 Zn7 130.9(9) . .
C50 C49 Zn8 108.6(7) . 2_546
Zn7 C49 Zn8 71.1(3) . 2_546
C49 C50 C51 125.4(13) . .
C49 C50 C52 121.7(10) . .
C51 C50 C52 112.7(11) . .
C54 C53 Zn7 123.4(8) . 2_556
C54 C53 Zn8 113.2(7) . .
Zn7 C53 Zn8 74.0(3) 2_556 .
C53 C54 C56 123.4(10) . .
C53 C54 C55 122.1(10) . .
C56 C54 C55 114.1(9) . .
C58 C57 Zn8 125.4(9) . .
C58 C57 Zn7 116.4(8) . .
Zn8 C57 Zn7 72.9(3) . .
C57 C58 C59 125.5(12) . .
C57 C58 C60 121.2(11) . .
C59 C58 C60 113.3(11) . .
C62 C61 Zn8 127.8(8) . .
C62 C61 Zn7 109.5(7) . .
Zn8 C61 Zn7 70.3(3) . .
C61 C62 C63 124.5(11) . .
C61 C62 C64 120.5(11) . .
C63 C62 C64 115.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C13 2.069(9) .
Zn1 C9 2.153(10) .
Zn1 C5 2.199(10) 2_645
Zn1 C1 2.217(9) .
Zn1 Zn2 2.5124(15) 2_645
Zn1 Zn2 2.5395(15) .
Zn2 C1 2.105(9) 2_655
Zn2 C5 2.112(10) .
Zn2 C9 2.165(10) .
Zn2 C13 2.286(10) .
Zn2 Zn1 2.5124(15) 2_655
C1 C2 1.347(14) .
C1 Zn2 2.105(9) 2_645
C2 C3 1.493(15) .
C2 C4 1.541(14) .
C5 C6 1.336(14) .
C5 Zn1 2.199(10) 2_655
C6 C7 1.481(14) .
C6 C8 1.495(14) .
C9 C10 1.312(14) .
C10 C11 1.504(15) .
C10 C12 1.517(14) .
C13 C14 1.356(14) .
C14 C16 1.475(15) .
C14 C15 1.492(15) .
Zn3 C17 2.105(10) .
Zn3 C21 2.123(10) 2_656
Zn3 C25 2.169(10) .
Zn3 C29 2.275(9) .
Zn3 Zn4 2.5140(15) 2_656
Zn3 Zn4 2.5384(15) .
Zn4 C29 2.003(11) .
Zn4 C25 2.142(10) .
Zn4 C17 2.215(10) 2_646
Zn4 C21 2.278(9) .
Zn4 Zn3 2.5140(15) 2_646
C17 C18 1.339(14) .
C17 Zn4 2.215(10) 2_656
C18 C19 1.447(15) .
C18 C20 1.605(15) .
C21 C22 1.340(14) .
C21 Zn3 2.123(10) 2_646
C22 C23 1.495(16) .
C22 C24 1.540(15) .
C25 C26 1.327(15) .
C26 C28 1.461(14) .
C26 C27 1.483(14) .
C29 C30 1.396(14) .
C30 C31 1.476(15) .
C30 C32 1.476(17) .
Zn5 C33 2.069(10) .
Zn5 C45 2.171(11) .
Zn5 C41 2.202(10) .
Zn5 C37 2.271(11) 2_545
Zn5 Zn6 2.5279(16) .
Zn5 Zn6 2.5867(16) 2_545
Zn6 C37 2.081(11) .
Zn6 C41 2.133(10) .
Zn6 C45 2.160(10) .
Zn6 C33 2.324(10) 2
Zn6 Zn5 2.5867(16) 2
C33 C34 1.331(14) .
C33 Zn6 2.324(10) 2_545
C34 C35 1.480(16) .
C34 C36 1.485(17) .
C37 C38 1.312(14) .
C37 Zn5 2.271(11) 2
C38 C39 1.492(16) .
C38 C40 1.507(16) .
C41 C42 1.317(14) .
C42 C43 1.498(15) .
C42 C44 1.502(15) .
C45 C46 1.325(14) .
C46 C47 1.446(15) .
C46 C48 1.542(16) .
Zn7 C49 2.056(11) .
Zn7 C53 2.122(10) 2_546
Zn7 C57 2.166(10) .
Zn7 C61 2.339(10) .
Zn7 Zn8 2.5511(16) .
Zn7 Zn8 2.5689(16) 2_546
Zn8 C61 2.078(11) .
Zn8 C57 2.127(9) .
Zn8 C53 2.149(11) .
Zn8 C49 2.346(10) 2_556
Zn8 Zn7 2.5689(16) 2_556
C49 C50 1.315(14) .
C49 Zn8 2.346(10) 2_546
C50 C51 1.462(16) .
C50 C52 1.58(2) .
C53 C54 1.380(14) .
C53 Zn7 2.122(9) 2_556
C54 C56 1.481(15) .
C54 C55 1.497(15) .
C57 C58 1.305(14) .
C58 C59 1.451(17) .
C58 C60 1.618(19) .
C61 C62 1.306(15) .
C62 C63 1.494(15) .
C62 C64 1.531(17) .
