#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325559.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_4325559
loop_
_publ_author_name
'Mario Carrasco'
'Riccardo Peloso'
'Irene Resa'
'Amor Rodríguez'
'Luis Sánchez'
'Eleuterio Álvarez'
'Celia Maya'
'Rafael Andreu'
'Juan José Calvente'
'Agustín Galindo'
'Ernesto Carmona'
_publ_contact_author_address
;
 Prof. Dr. Ernesto Carmona
 Instituto de Investigaciones Quimicas - Departamento de Quimica Inorganica, 
 Consejo Superior de Investigaciones Cientificas - Universidad de Sevilla, 
 Avda. Americo Vespucio s/n, 41092, Sevilla, Spain
;
_publ_contact_author_email       guzman@us.es
_publ_contact_author_fax         '+34 954 460565'
_publ_contact_author_name        'Prof. Dr. Ernesto Carmona'
_publ_contact_author_phone       '+34 954 489558'
_publ_section_title
;
 Chemical Reactivity and Electrochemistry of Metal-Metal-Bonded Zincocenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6361
_journal_page_last               6371
_journal_paper_doi               10.1021/ic200816f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H52 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C43 H55 Zn'
_chemical_formula_weight         637.24
_chemical_name_systematic
; 
 ? 
;
_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                 95.310(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7913(8)
_cell_length_b                   15.3326(13)
_cell_length_c                   22.3159(16)
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.31
_cell_volume                     3676.5(5)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46824
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0514
_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)+(0.0612P)²+0.6476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                6800
_reflns_number_total             10825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200816f_si_001_2.cif
_cod_data_source_block           2
_cod_database_code               4325559
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
Zn1 Zn 0.46380(2) 0.295577(18) 0.191522(11) 0.03019(9) Uani 1 1 d .
C1 C 0.50120(18) 0.17415(14) 0.21385(8) 0.0219(4) Uani 1 1 d .
C2 C 0.50125(18) 0.14499(14) 0.27392(8) 0.0234(4) Uani 1 1 d .
C3 C 0.5225(2) 0.05723(15) 0.28838(9) 0.0283(5) Uani 1 1 d .
H3 H 0.5217 0.0386 0.3289 0.034 Uiso 1 1 calc R
C4 C 0.5446(2) -0.00268(15) 0.24457(9) 0.0302(5) Uani 1 1 d .
H4 H 0.5572 -0.0624 0.2546 0.036 Uiso 1 1 calc R
C5 C 0.5484(2) 0.02526(15) 0.18556(9) 0.0292(5) Uani 1 1 d .
H5 H 0.5656 -0.0155 0.1553 0.035 Uiso 1 1 calc R
C6 C 0.52724(19) 0.11207(14) 0.17032(8) 0.0239(4) Uani 1 1 d .
C7 C 0.48598(19) 0.20744(14) 0.32431(8) 0.0247(4) Uani 1 1 d .
C8 C 0.5910(2) 0.25439(15) 0.34893(9) 0.0277(5) Uani 1 1 d .
C9 C 0.5772(2) 0.31208(17) 0.39620(10) 0.0373(6) Uani 1 1 d .
H9 H 0.6469 0.3446 0.4129 0.045 Uiso 1 1 calc R
C10 C 0.4634(3) 0.32250(18) 0.41895(10) 0.0408(6) Uani 1 1 d .
H10 H 0.4552 0.3622 0.4510 0.049 Uiso 1 1 calc R
C11 C 0.3616(2) 0.27535(17) 0.39512(10) 0.0378(6) Uani 1 1 d .
H11 H 0.2837 0.2832 0.4110 0.045 Uiso 1 1 calc R
C12 C 0.3708(2) 0.21650(16) 0.34812(9) 0.0306(5) Uani 1 1 d .
C13 C 0.7198(2) 0.23617(17) 0.32903(10) 0.0333(5) Uani 1 1 d .
H13 H 0.7090 0.2092 0.2881 0.040 Uiso 1 1 calc R
C14 C 0.7993(3) 0.3183(2) 0.32544(13) 0.0493(7) Uani 1 1 d .
H14A H 0.7556 0.3602 0.2979 0.074 Uiso 1 1 calc R
H14B H 0.8791 0.3028 0.3106 0.074 Uiso 1 1 calc R
H14C H 0.8142 0.3444 0.3655 0.074 Uiso 1 1 calc R
C15 C 0.7888(3) 0.1712(2) 0.37169(15) 0.0562(8) Uani 1 1 d .
H15A H 0.8011 0.1965 0.4121 0.084 Uiso 1 1 calc R
H15B H 0.8698 0.1578 0.3574 0.084 Uiso 1 1 calc R
H15C H 0.7398 0.1176 0.3730 0.084 Uiso 1 1 calc R
C16 C 0.2579(2) 0.16241(19) 0.32469(10) 0.0400(6) Uani 1 1 d .
H16 H 0.2873 0.1167 0.2973 0.048 Uiso 1 1 calc R
C17 C 0.1965(3) 0.1162(2) 0.37402(13) 0.0561(8) Uani 1 1 d .
H17A H 0.2593 0.0832 0.3992 0.084 Uiso 1 1 calc R
H17B H 0.1327 0.0762 0.3560 0.084 Uiso 1 1 calc R
H17C H 0.1578 0.1593 0.3988 0.084 Uiso 1 1 calc R
C18 C 0.1626(3) 0.2181(3) 0.2879(2) 0.1024(17) Uani 1 1 d .
H18A H 0.1351 0.2654 0.3130 0.154 Uiso 1 1 calc R
H18B H 0.0910 0.1820 0.2735 0.154 Uiso 1 1 calc R
H18C H 0.2003 0.2428 0.2534 0.154 Uiso 1 1 calc R
C19 C 0.5370(2) 0.13926(14) 0.10620(8) 0.0252(4) Uani 1 1 d .
C20 C 0.4357(2) 0.12714(16) 0.06301(9) 0.0323(5) Uani 1 1 d .
C21 C 0.4466(2) 0.15688(18) 0.00441(10) 0.0403(6) Uani 1 1 d .
H21 H 0.3789 0.1491 -0.0255 0.048 Uiso 1 1 calc R
C22 C 0.5532(3) 0.19702(19) -0.01085(10) 0.0442(7) Uani 1 1 d .
H22 H 0.5574 0.2187 -0.0505 0.053 Uiso 1 1 calc R
C23 C 0.6541(2) 0.20574(18) 0.03157(10) 0.0396(6) Uani 1 1 d .
H23 H 0.7280 0.2326 0.0206 0.048 Uiso 1 1 calc R
C24 C 0.6490(2) 0.17561(17) 0.09049(9) 0.0313(5) Uani 1 1 d .
C25 C 0.3179(2) 0.0815(2) 0.07827(11) 0.0451(7) Uani 1 1 d .
H25 H 0.3364 0.0496 0.1172 0.054 Uiso 1 1 calc R
C26 C 0.2145(3) 0.1438(3) 0.0852(2) 0.1073(17) Uani 1 1 d .
H26A H 0.2397 0.1853 0.1174 0.161 Uiso 1 1 calc R
H26B H 0.1408 0.1117 0.0953 0.161 Uiso 1 1 calc R
H26C H 0.1950 0.1755 0.0473 0.161 Uiso 1 1 calc R
C27 C 0.2726(4) 0.0152(3) 0.0295(2) 0.1022(15) Uani 1 1 d .
H27A H 0.2151 -0.0261 0.0459 0.153 Uiso 1 1 calc R
H27B H 0.3441 -0.0167 0.0164 0.153 Uiso 1 1 calc R
H27C H 0.2297 0.0459 -0.0049 0.153 Uiso 1 1 calc R
C28 C 0.7663(2) 0.17620(19) 0.13421(10) 0.0395(6) Uani 1 1 d .
H28 H 0.7429 0.1500 0.1726 0.047 Uiso 1 1 calc R
C29 C 0.8167(3) 0.2671(3) 0.14964(17) 0.0825(12) Uani 1 1 d .
H29A H 0.8450 0.2942 0.1135 0.124 Uiso 1 1 calc R
H29B H 0.8866 0.2627 0.1808 0.124 Uiso 1 1 calc R
H29C H 0.7508 0.3029 0.1645 0.124 Uiso 1 1 calc R
C30 C 0.8642(3) 0.1174(3) 0.11164(14) 0.0852(14) Uani 1 1 d .
H30A H 0.8882 0.1397 0.0732 0.128 Uiso 1 1 calc R
H30B H 0.8306 0.0583 0.1059 0.128 Uiso 1 1 calc R
H30C H 0.9373 0.1160 0.1411 0.128 Uiso 1 1 calc R
C31 C 0.3017(2) 0.38922(16) 0.16419(10) 0.0349(5) Uani 1 1 d .
C32 C 0.3835(2) 0.38756(16) 0.11789(10) 0.0350(5) Uani 1 1 d .
C33 C 0.5015(2) 0.41856(16) 0.14184(11) 0.0371(5) Uani 1 1 d .
C34 C 0.4940(2) 0.43964(16) 0.20360(11) 0.0370(5) Uani 1 1 d .
C35 C 0.3709(2) 0.42153(16) 0.21758(10) 0.0357(5) Uani 1 1 d .
C36 C 0.1645(2) 0.3712(2) 0.15565(13) 0.0507(7) Uani 1 1 d .
H36A H 0.1226 0.4183 0.1320 0.076 Uiso 1 1 calc R
H36B H 0.1314 0.3678 0.1950 0.076 Uiso 1 1 calc R
H36C H 0.1499 0.3158 0.1343 0.076 Uiso 1 1 calc R
C37 C 0.3472(3) 0.36927(19) 0.05199(11) 0.0512(7) Uani 1 1 d .
H37A H 0.3225 0.4238 0.0314 0.077 Uiso 1 1 calc R
H37B H 0.2774 0.3282 0.0481 0.077 Uiso 1 1 calc R
H37C H 0.4183 0.3439 0.0338 0.077 Uiso 1 1 calc R
C38 C 0.6085(3) 0.4393(2) 0.10500(14) 0.0557(8) Uani 1 1 d .
H38A H 0.6223 0.3900 0.0784 0.084 Uiso 1 1 calc R
H38B H 0.6840 0.4497 0.1320 0.084 Uiso 1 1 calc R
H38C H 0.5886 0.4915 0.0807 0.084 Uiso 1 1 calc R
C39 C 0.5906(3) 0.48574(19) 0.24477(13) 0.0536(7) Uani 1 1 d .
H39A H 0.5741 0.5486 0.2437 0.080 Uiso 1 1 calc R
H39B H 0.6732 0.4745 0.2316 0.080 Uiso 1 1 calc R
H39C H 0.5875 0.4642 0.2859 0.080 Uiso 1 1 calc R
C40 C 0.3188(3) 0.44273(19) 0.27629(11) 0.0475(7) Uani 1 1 d .
H40A H 0.3767 0.4225 0.3098 0.071 Uiso 1 1 calc R
H40B H 0.2384 0.4135 0.2778 0.071 Uiso 1 1 calc R
H40C H 0.3075 0.5059 0.2794 0.071 Uiso 1 1 calc R
C41 C 0.4384(3) 0.0774(3) 0.50756(13) 0.0686(10) Uani 1 1 d .
H41 H 0.3964 0.1308 0.5133 0.082 Uiso 1 1 calc R
C42 C 0.5295(3) 0.0733(3) 0.46981(13) 0.0649(9) Uani 1 1 d .
H42 H 0.5502 0.1238 0.4481 0.078 Uiso 1 1 calc R
C43 C 0.5924(3) -0.0038(3) 0.46261(13) 0.0682(10) Uani 1 1 d .
H43 H 0.6575 -0.0057 0.4368 0.082 Uiso 1 1 calc R
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
C1 Zn1 C33 151.85(8) . .
C1 Zn1 C34 151.63(9) . .
C33 Zn1 C34 37.02(9) . .
C1 Zn1 C32 145.93(8) . .
C33 Zn1 C32 36.51(9) . .
C34 Zn1 C32 61.19(9) . .
C1 Zn1 C35 145.72(8) . .
C33 Zn1 C35 61.15(9) . .
C34 Zn1 C35 36.60(9) . .
C32 Zn1 C35 60.74(8) . .
C1 Zn1 C31 142.54(9) . .
C33 Zn1 C31 60.83(9) . .
C34 Zn1 C31 61.07(9) . .
C32 Zn1 C31 36.15(8) . .
C35 Zn1 C31 36.52(8) . .
C6 C1 C2 117.29(19) . .
C6 C1 Zn1 121.12(14) . .
C2 C1 Zn1 121.59(15) . .
C3 C2 C1 120.61(19) . .
C3 C2 C7 117.99(17) . .
C1 C2 C7 121.31(19) . .
C4 C3 C2 120.89(19) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.3(2) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 120.6(2) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 121.24(18) . .
C5 C6 C19 118.36(18) . .
C1 C6 C19 120.37(19) . .
C12 C7 C8 120.67(19) . .
C12 C7 C2 120.70(19) . .
C8 C7 C2 118.57(18) . .
C9 C8 C7 118.6(2) . .
C9 C8 C13 120.1(2) . .
C7 C8 C13 120.98(19) . .
C10 C9 C8 120.9(2) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.1(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 121.3(2) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C7 118.5(2) . .
C11 C12 C16 119.9(2) . .
C7 C12 C16 121.58(19) . .
C8 C13 C15 110.11(19) . .
C8 C13 C14 113.3(2) . .
C15 C13 C14 109.1(2) . .
C8 C13 H13 108.1 . .
C15 C13 H13 108.1 . .
C14 C13 H13 108.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 109.7(3) . .
C17 C16 C12 113.3(2) . .
C18 C16 C12 111.0(2) . .
C17 C16 H16 107.5 . .
C18 C16 H16 107.5 . .
C12 C16 H16 107.5 . .
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 . .
C20 C19 C24 121.05(18) . .
C20 C19 C6 119.94(19) . .
C24 C19 C6 119.01(18) . .
C21 C20 C19 118.1(2) . .
C21 C20 C25 120.3(2) . .
C19 C20 C25 121.55(19) . .
C22 C21 C20 121.5(2) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.9(2) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 121.0(2) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C19 118.3(2) . .
C23 C24 C28 119.8(2) . .
C19 C24 C28 121.68(19) . .
C26 C25 C20 112.2(3) . .
C26 C25 C27 107.8(3) . .
C20 C25 C27 111.4(2) . .
C26 C25 H25 108.4 . .
C20 C25 H25 108.4 . .
C27 C25 H25 108.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C28 C29 112.1(3) . .
C30 C28 C24 110.3(2) . .
C29 C28 C24 114.1(2) . .
C30 C28 H28 106.6 . .
C29 C28 H28 106.6 . .
C24 C28 H28 106.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C35 107.4(2) . .
C32 C31 C36 125.2(2) . .
C35 C31 C36 126.9(2) . .
C32 C31 Zn1 70.92(13) . .
C35 C31 Zn1 70.79(13) . .
C36 C31 Zn1 129.45(18) . .
C33 C32 C31 108.5(2) . .
C33 C32 C37 124.9(2) . .
C31 C32 C37 126.0(2) . .
C33 C32 Zn1 70.53(13) . .
C31 C32 Zn1 72.93(13) . .
C37 C32 Zn1 129.36(18) . .
C32 C33 C34 108.2(2) . .
C32 C33 C38 124.8(2) . .
C34 C33 C38 126.3(2) . .
C32 C33 Zn1 72.96(13) . .
C34 C33 Zn1 71.56(14) . .
C38 C33 Zn1 128.87(18) . .
C35 C34 C33 107.8(2) . .
C35 C34 C39 124.6(2) . .
C33 C34 C39 126.9(2) . .
C35 C34 Zn1 72.88(14) . .
C33 C34 Zn1 71.42(14) . .
C39 C34 Zn1 128.43(18) . .
C34 C35 C31 108.1(2) . .
C34 C35 C40 125.5(2) . .
C31 C35 C40 126.1(2) . .
C34 C35 Zn1 70.52(13) . .
C31 C35 Zn1 72.69(13) . .
C40 C35 Zn1 127.83(17) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C43 119.2(3) . 3_656
C42 C41 H41 120.4 . .
C43 C41 H41 120.4 3_656 .
C41 C42 C43 120.4(3) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C41 C43 C42 120.4(3) 3_656 .
C41 C43 H43 119.8 3_656 .
C42 C43 H43 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1 1.960(2) .
Zn1 C33 2.243(2) .
Zn1 C34 2.245(3) .
Zn1 C32 2.275(2) .
Zn1 C35 2.276(2) .
Zn1 C31 2.301(2) .
C1 C6 1.407(3) .
C1 C2 1.413(3) .
C2 C3 1.398(3) .
C2 C7 1.498(3) .
C3 C4 1.378(3) .
C3 H3 0.9500 .
C4 C5 1.389(3) .
C4 H4 0.9500 .
C5 C6 1.387(3) .
C5 H5 0.9500 .
C6 C19 1.503(3) .
C7 C12 1.403(3) .
C7 C8 1.411(3) .
C8 C9 1.395(3) .
C8 C13 1.523(3) .
C9 C10 1.380(3) .
C9 H9 0.9500 .
C10 C11 1.380(4) .
C10 H10 0.9500 .
C11 C12 1.394(3) .
C11 H11 0.9500 .
C12 C16 1.526(3) .
C13 C15 1.524(4) .
C13 C14 1.530(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.512(4) .
C16 C18 1.518(4) .
C16 H16 1.0000 .
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 C20 1.401(3) .
C19 C24 1.405(3) .
C20 C21 1.400(3) .
C20 C25 1.517(3) .
C21 C22 1.374(4) .
C21 H21 0.9500 .
C22 C23 1.382(4) .
C22 H22 0.9500 .
C23 C24 1.399(3) .
C23 H23 0.9500 .
C24 C28 1.524(3) .
C25 C26 1.487(5) .
C25 C27 1.535(5) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.511(4) .
C28 C29 1.524(4) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.420(3) .
C31 C35 1.434(3) .
C31 C36 1.501(4) .
C32 C33 1.416(4) .
C32 C37 1.513(3) .
C33 C34 1.425(3) .
C33 C38 1.512(4) .
C34 C35 1.420(4) .
C34 C39 1.501(4) .
C35 C40 1.508(3) .
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 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
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 C42 1.354(4) .
C41 C43 1.367(5) 3_656
C41 H41 0.9500 .
C42 C43 1.379(5) .
C42 H42 0.9500 .
C43 C41 1.367(5) 3_656
C43 H43 0.9500 .
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_4
C33 Zn1 C1 C6 -45.1(3) . .
C34 Zn1 C1 C6 -129.3(2) . .
C32 Zn1 C1 C6 28.8(3) . .
C35 Zn1 C1 C6 157.13(16) . .
C31 Zn1 C1 C6 92.7(2) . .
C33 Zn1 C1 C2 135.92(19) . .
C34 Zn1 C1 C2 51.7(3) . .
C32 Zn1 C1 C2 -150.20(16) . .
C35 Zn1 C1 C2 -21.9(3) . .
C31 Zn1 C1 C2 -86.3(2) . .
C6 C1 C2 C3 -2.0(3) . .
Zn1 C1 C2 C3 177.02(16) . .
C6 C1 C2 C7 174.44(19) . .
Zn1 C1 C2 C7 -6.5(3) . .
C1 C2 C3 C4 0.4(3) . .
C7 C2 C3 C4 -176.2(2) . .
C2 C3 C4 C5 1.4(3) . .
C3 C4 C5 C6 -1.5(3) . .
C4 C5 C6 C1 -0.2(3) . .
C4 C5 C6 C19 177.8(2) . .
C2 C1 C6 C5 1.9(3) . .
Zn1 C1 C6 C5 -177.14(16) . .
C2 C1 C6 C19 -176.07(18) . .
Zn1 C1 C6 C19 4.9(3) . .
C3 C2 C7 C12 -82.5(3) . .
C1 C2 C7 C12 101.0(2) . .
C3 C2 C7 C8 95.0(2) . .
C1 C2 C7 C8 -81.5(3) . .
C12 C7 C8 C9 -2.0(3) . .
C2 C7 C8 C9 -179.5(2) . .
C12 C7 C8 C13 171.8(2) . .
C2 C7 C8 C13 -5.7(3) . .
C7 C8 C9 C10 0.7(4) . .
C13 C8 C9 C10 -173.2(2) . .
C8 C9 C10 C11 0.2(4) . .
C9 C10 C11 C12 0.2(4) . .
C10 C11 C12 C7 -1.5(4) . .
C10 C11 C12 C16 177.3(2) . .
C8 C7 C12 C11 2.4(3) . .
C2 C7 C12 C11 179.8(2) . .
C8 C7 C12 C16 -176.3(2) . .
C2 C7 C12 C16 1.1(3) . .
C9 C8 C13 C15 79.4(3) . .
C7 C8 C13 C15 -94.4(3) . .
C9 C8 C13 C14 -43.1(3) . .
C7 C8 C13 C14 143.2(2) . .
C11 C12 C16 C17 -50.3(3) . .
C7 C12 C16 C17 128.3(3) . .
C11 C12 C16 C18 73.6(3) . .
C7 C12 C16 C18 -107.7(3) . .
C5 C6 C19 C20 82.8(3) . .
C1 C6 C19 C20 -99.2(3) . .
C5 C6 C19 C24 -96.4(3) . .
C1 C6 C19 C24 81.6(3) . .
C24 C19 C20 C21 -3.6(4) . .
C6 C19 C20 C21 177.2(2) . .
C24 C19 C20 C25 175.1(2) . .
C6 C19 C20 C25 -4.1(3) . .
C19 C20 C21 C22 -0.1(4) . .
C25 C20 C21 C22 -178.8(3) . .
C20 C21 C22 C23 2.5(4) . .
C21 C22 C23 C24 -1.1(4) . .
C22 C23 C24 C19 -2.5(4) . .
C22 C23 C24 C28 172.7(3) . .
C20 C19 C24 C23 4.9(4) . .
C6 C19 C24 C23 -176.0(2) . .
C20 C19 C24 C28 -170.2(2) . .
C6 C19 C24 C28 8.9(3) . .
C21 C20 C25 C26 -77.4(4) . .
C19 C20 C25 C26 104.0(3) . .
C21 C20 C25 C27 43.6(4) . .
C19 C20 C25 C27 -135.0(3) . .
C23 C24 C28 C30 -62.3(4) . .
C19 C24 C28 C30 112.7(3) . .
C23 C24 C28 C29 64.9(3) . .
C19 C24 C28 C29 -120.1(3) . .
C1 Zn1 C31 C32 -121.48(17) . .
C33 Zn1 C31 C32 37.22(15) . .
C34 Zn1 C31 C32 79.82(16) . .
C35 Zn1 C31 C32 117.2(2) . .
C1 Zn1 C31 C35 121.36(17) . .
C33 Zn1 C31 C35 -79.93(16) . .
C34 Zn1 C31 C35 -37.34(14) . .
C32 Zn1 C31 C35 -117.2(2) . .
C1 Zn1 C31 C36 -1.1(3) . .
C33 Zn1 C31 C36 157.6(2) . .
C34 Zn1 C31 C36 -159.8(2) . .
C32 Zn1 C31 C36 120.4(3) . .
C35 Zn1 C31 C36 -122.4(3) . .
C35 C31 C32 C33 -0.2(3) . .
C36 C31 C32 C33 172.7(2) . .
Zn1 C31 C32 C33 -61.95(16) . .
C35 C31 C32 C37 -171.6(2) . .
C36 C31 C32 C37 1.3(4) . .
Zn1 C31 C32 C37 126.7(3) . .
C35 C31 C32 Zn1 61.73(16) . .
C36 C31 C32 Zn1 -125.4(3) . .
C1 Zn1 C32 C33 -130.38(17) . .
C34 Zn1 C32 C33 37.95(14) . .
C35 Zn1 C32 C33 80.04(16) . .
C31 Zn1 C32 C33 117.4(2) . .
C1 Zn1 C32 C31 112.21(18) . .
C33 Zn1 C32 C31 -117.4(2) . .
C34 Zn1 C32 C31 -79.45(16) . .
C35 Zn1 C32 C31 -37.36(14) . .
C1 Zn1 C32 C37 -10.7(3) . .
C33 Zn1 C32 C37 119.7(3) . .
C34 Zn1 C32 C37 157.6(3) . .
C35 Zn1 C32 C37 -160.3(3) . .
C31 Zn1 C32 C37 -122.9(3) . .
C31 C32 C33 C34 0.2(3) . .
C37 C32 C33 C34 171.7(2) . .
Zn1 C32 C33 C34 -63.33(16) . .
C31 C32 C33 C38 -170.6(2) . .
C37 C32 C33 C38 0.9(4) . .
Zn1 C32 C33 C38 125.9(3) . .
C31 C32 C33 Zn1 63.49(17) . .
C37 C32 C33 Zn1 -125.0(2) . .
C1 Zn1 C33 C32 115.2(2) . .
C34 Zn1 C33 C32 -116.5(2) . .
C35 Zn1 C33 C32 -78.84(15) . .
C31 Zn1 C33 C32 -36.85(14) . .
C1 Zn1 C33 C34 -128.27(19) . .
C32 Zn1 C33 C34 116.5(2) . .
C35 Zn1 C33 C34 37.65(14) . .
C31 Zn1 C33 C34 79.64(15) . .
C1 Zn1 C33 C38 -6.0(4) . .
C34 Zn1 C33 C38 122.2(3) . .
C32 Zn1 C33 C38 -121.3(3) . .
C35 Zn1 C33 C38 159.9(3) . .
C31 Zn1 C33 C38 -158.1(3) . .
C32 C33 C34 C35 0.0(3) . .
C38 C33 C34 C35 170.6(2) . .
Zn1 C33 C34 C35 -64.27(17) . .
C32 C33 C34 C39 -171.2(2) . .
C38 C33 C34 C39 -0.6(4) . .
Zn1 C33 C34 C39 124.6(3) . .
C32 C33 C34 Zn1 64.24(16) . .
C38 C33 C34 Zn1 -125.2(3) . .
C1 Zn1 C34 C35 -115.04(19) . .
C33 Zn1 C34 C35 116.2(2) . .
C32 Zn1 C34 C35 78.76(14) . .
C31 Zn1 C34 C35 37.26(13) . .
C1 Zn1 C34 C33 128.78(19) . .
C32 Zn1 C34 C33 -37.43(14) . .
C35 Zn1 C34 C33 -116.2(2) . .
C31 Zn1 C34 C33 -78.93(15) . .
C1 Zn1 C34 C39 6.0(4) . .
C33 Zn1 C34 C39 -122.8(3) . .
C32 Zn1 C34 C39 -160.2(3) . .
C35 Zn1 C34 C39 121.0(3) . .
C31 Zn1 C34 C39 158.3(3) . .
C33 C34 C35 C31 -0.1(3) . .
C39 C34 C35 C31 171.3(2) . .
Zn1 C34 C35 C31 -63.41(17) . .
C33 C34 C35 C40 -173.5(2) . .
C39 C34 C35 C40 -2.2(4) . .
Zn1 C34 C35 C40 123.1(2) . .
C33 C34 C35 Zn1 63.31(17) . .
C39 C34 C35 Zn1 -125.3(3) . .
C32 C31 C35 C34 0.2(3) . .
C36 C31 C35 C34 -172.5(2) . .
Zn1 C31 C35 C34 62.01(16) . .
C32 C31 C35 C40 173.6(2) . .
C36 C31 C35 C40 0.8(4) . .
Zn1 C31 C35 C40 -124.6(3) . .
C32 C31 C35 Zn1 -61.81(16) . .
C36 C31 C35 Zn1 125.4(3) . .
C1 Zn1 C35 C34 130.16(17) . .
C33 Zn1 C35 C34 -38.09(14) . .
C32 Zn1 C35 C34 -80.09(15) . .
C31 Zn1 C35 C34 -117.1(2) . .
C1 Zn1 C35 C31 -112.77(17) . .
C33 Zn1 C35 C31 78.98(15) . .
C34 Zn1 C35 C31 117.1(2) . .
C32 Zn1 C35 C31 36.99(14) . .
C1 Zn1 C35 C40 9.9(3) . .
C33 Zn1 C35 C40 -158.4(3) . .
C34 Zn1 C35 C40 -120.3(3) . .
C32 Zn1 C35 C40 159.6(3) . .
C31 Zn1 C35 C40 122.6(3) . .
C43 C41 C42 C43 -1.5(6) 3_656 .
C41 C42 C43 C41 1.5(6) . 3_656
