#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032810.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_7032810
loop_
_publ_author_name
'Walton, Mark J.'
'Lancaster, Simon J.'
'Wright, Joseph A.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Zinc calixarene complexes for the ring opening polymerization of cyclic
 esters.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18001
_journal_page_last               18009
_journal_paper_doi               10.1039/c4dt02226b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H72 O4 Zn2'
_chemical_formula_sum            'C52 H72 O4 Zn2'
_chemical_formula_weight         891.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.508(5)
_cell_angle_beta                 100.609(6)
_cell_angle_gamma                113.943(7)
_cell_formula_units_Z            3
_cell_length_a                   12.4407(9)
_cell_length_b                   13.4833(9)
_cell_length_c                   24.1096(17)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     3617.2(5)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2012)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 2012)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material
;
 SHELXL-2013 (Sheldrick, 2013), WinGX (Farrugia, 2012)
 and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42558
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert (Rigaku, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         16159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0789
_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)+(0.1201P)²+8.6466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11427
_reflns_number_total             16159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02226b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7032809--7032812.cif.'
_cod_database_code               7032810
#BEGIN Tags that were not found in dictionaries:
_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   0.950
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.5242(4) 0.5516(4) 0.24381(18) 0.0223(9) Uani 1 1 d . .
C2 C 0.4118(4) 0.5544(4) 0.23800(18) 0.0228(10) Uani 1 1 d . .
C3 C 0.3898(4) 0.6298(4) 0.20418(19) 0.0254(10) Uani 1 1 d . .
H3 H 0.3126 0.6306 0.1987 0.030 Uiso 1 1 calc R U
C4 C 0.4762(4) 0.7045(4) 0.17792(18) 0.0240(10) Uani 1 1 d . .
C5 C 0.5907(4) 0.7034(4) 0.18930(18) 0.0222(9) Uani 1 1 d . .
H5 H 0.6527 0.7563 0.1740 0.027 Uiso 1 1 calc R U
C6 C 0.6176(4) 0.6288(4) 0.22177(19) 0.0235(10) Uani 1 1 d . .
C7 C 0.7419(4) 0.6311(4) 0.23312(19) 0.0243(10) Uani 1 1 d . .
H7A H 0.7678 0.6340 0.1965 0.029 Uiso 1 1 calc R U
H7B H 0.7370 0.5617 0.2482 0.029 Uiso 1 1 calc R U
C8 C 0.8387(4) 0.7242(4) 0.27392(18) 0.0211(9) Uani 1 1 d . .
C9 C 0.8238(4) 0.7452(4) 0.32897(18) 0.0201(9) Uani 1 1 d . .
C10 C 0.9156(4) 0.8273(4) 0.36691(19) 0.0218(9) Uani 1 1 d . .
C11 C 1.0247(4) 0.8845(4) 0.3512(2) 0.0240(10) Uani 1 1 d . .
H11 H 1.0875 0.9399 0.3773 0.029 Uiso 1 1 calc R U
C12 C 1.0454(4) 0.8633(4) 0.2983(2) 0.0243(10) Uani 1 1 d . .
C13 C 0.9500(4) 0.7840(4) 0.26046(19) 0.0232(9) Uani 1 1 d . .
H13 H 0.9613 0.7702 0.2238 0.028 Uiso 1 1 calc R U
C14 C 0.9033(4) 0.8439(4) 0.42759(19) 0.0238(10) Uani 1 1 d . .
H14A H 0.9755 0.9080 0.4468 0.029 Uiso 1 1 calc R U
H14B H 0.9035 0.7797 0.4472 0.029 Uiso 1 1 calc R U
C15 C 0.7922(4) 0.8606(4) 0.43593(18) 0.0224(9) Uani 1 1 d . .
C16 C 0.6938(4) 0.7768(4) 0.45131(17) 0.0218(9) Uani 1 1 d . .
C17 C 0.5865(4) 0.7876(4) 0.45152(18) 0.0231(10) Uani 1 1 d . .
C18 C 0.5853(4) 0.8897(4) 0.44293(19) 0.0253(10) Uani 1 1 d . .
H18 H 0.5143 0.8992 0.4444 0.030 Uiso 1 1 calc R U
C19 C 0.6842(5) 0.9773(4) 0.4324(2) 0.0272(10) Uani 1 1 d . .
C20 C 0.7861(4) 0.9597(4) 0.42831(19) 0.0253(10) Uani 1 1 d . .
H20 H 0.8539 1.0185 0.4199 0.030 Uiso 1 1 calc R U
C21 C 0.4762(4) 0.6916(4) 0.46267(18) 0.0241(10) Uani 1 1 d . .
H21A H 0.5029 0.6366 0.4795 0.029 Uiso 1 1 calc R U
H21B H 0.4441 0.7179 0.4915 0.029 Uiso 1 1 calc R U
C22 C 0.3733(4) 0.6347(4) 0.41204(18) 0.0221(9) Uani 1 1 d . .
C23 C 0.3930(4) 0.5916(4) 0.36371(18) 0.0186(8) Uani 1 1 d . .
C24 C 0.2975(4) 0.5340(4) 0.31877(18) 0.0208(9) Uani 1 1 d . .
C25 C 0.1819(4) 0.5188(4) 0.32335(18) 0.0216(9) Uani 1 1 d . .
H25 H 0.1172 0.4816 0.2924 0.026 Uiso 1 1 calc R U
C26 C 0.1574(4) 0.5560(4) 0.37154(19) 0.0204(9) Uani 1 1 d . .
C27 C 0.2554(4) 0.6149(4) 0.41501(18) 0.0219(9) Uani 1 1 d . .
H27 H 0.2414 0.6428 0.4480 0.026 Uiso 1 1 calc R U
C28 C 0.3172(4) 0.4799(4) 0.2680(2) 0.0261(10) Uani 1 1 d . .
H28A H 0.3399 0.4203 0.2810 0.031 Uiso 1 1 calc R U
H28B H 0.2400 0.4465 0.2402 0.031 Uiso 1 1 calc R U
C29 C 0.4465(4) 0.7802(5) 0.1377(2) 0.0287(11) Uani 1 1 d . .
C30 C 0.5547(5) 0.8882(5) 0.1388(3) 0.0403(13) Uani 1 1 d . .
H30A H 0.5310 0.9353 0.1133 0.061 Uiso 1 1 calc R U
H30B H 0.6186 0.8745 0.1264 0.061 Uiso 1 1 calc R U
H30C H 0.5842 0.9242 0.1775 0.061 Uiso 1 1 calc R U
C31 C 0.4064(5) 0.7216(6) 0.0774(2) 0.0389(14) Uani 1 1 d . .
H31A H 0.3922 0.7703 0.0499 0.058 Uiso 1 1 calc R U
H31B H 0.3321 0.6557 0.0751 0.058 Uiso 1 1 calc R U
H31C H 0.4694 0.7015 0.0688 0.058 Uiso 1 1 calc R U
C32 C 0.3443(5) 0.8060(5) 0.1510(2) 0.0323(11) Uani 1 1 d . .
H32A H 0.3324 0.8592 0.1260 0.048 Uiso 1 1 calc R U
H32B H 0.3649 0.8364 0.1906 0.048 Uiso 1 1 calc R U
H32C H 0.2701 0.7391 0.1450 0.048 Uiso 1 1 calc R U
C33 C 1.1718(4) 0.9179(4) 0.2846(2) 0.0300(11) Uani 1 1 d . .
C34 C 1.2381(6) 1.0350(5) 0.3112(3) 0.0505(18) Uani 1 1 d . .
H34A H 1.1903 1.0761 0.2981 0.076 Uiso 1 1 calc R U
H34B H 1.3161 1.0686 0.3000 0.076 Uiso 1 1 calc R U
H34C H 1.2506 1.0358 0.3525 0.076 Uiso 1 1 calc R U
C35 C 1.1655(5) 0.9198(5) 0.2206(3) 0.0406(14) Uani 1 1 d . .
H35A H 1.1311 0.8450 0.2028 0.061 Uiso 1 1 calc R U
H35B H 1.2465 0.9591 0.2133 0.061 Uiso 1 1 calc R U
H35C H 1.1148 0.9567 0.2046 0.061 Uiso 1 1 calc R U
C36 C 1.2427(6) 0.8519(6) 0.3077(3) 0.0520(17) Uani 1 1 d . .
H36A H 1.2019 0.7774 0.2892 0.078 Uiso 1 1 calc R U
H36B H 1.2475 0.8499 0.3487 0.078 Uiso 1 1 calc R U
H36C H 1.3239 0.8861 0.3001 0.078 Uiso 1 1 calc R U
C37 C 0.6855(5) 1.0921(4) 0.4267(2) 0.0327(12) Uani 1 1 d . .
C38 C 0.5598(5) 1.0894(5) 0.4178(3) 0.0406(13) Uani 1 1 d . .
H38A H 0.5078 1.0371 0.3853 0.061 Uiso 1 1 calc R U
H38B H 0.5639 1.1621 0.4103 0.061 Uiso 1 1 calc R U
H38C H 0.5269 1.0672 0.4518 0.061 Uiso 1 1 calc R U
C39 C 0.7423(6) 1.1458(5) 0.3763(3) 0.0460(15) Uani 1 1 d . .
H39A H 0.8254 1.1533 0.3824 0.069 Uiso 1 1 calc R U
H39B H 0.7413 1.2180 0.3739 0.069 Uiso 1 1 calc R U
H39C H 0.6959 1.1000 0.3410 0.069 Uiso 1 1 calc R U
C40 C 0.7618(7) 1.1660(5) 0.4812(3) 0.0494(17) Uani 1 1 d . .
H40A H 0.8433 1.1693 0.4874 0.074 Uiso 1 1 calc R U
H40B H 0.7255 1.1364 0.5135 0.074 Uiso 1 1 calc R U
H40C H 0.7653 1.2395 0.4773 0.074 Uiso 1 1 calc R U
C41 C 0.0283(4) 0.5275(4) 0.37889(19) 0.0232(9) Uani 1 1 d . .
C42 C 0.0169(6) 0.6249(6) 0.4039(4) 0.060(2) Uani 1 1 d . .
H42A H 0.0648 0.6459 0.4426 0.090 Uiso 1 1 calc R U
H42B H -0.0676 0.6063 0.4046 0.090 Uiso 1 1 calc R U
H42C H 0.0460 0.6859 0.3808 0.090 Uiso 1 1 calc R U
C43 C -0.0628(6) 0.4860(9) 0.3239(3) 0.075(3) Uani 1 1 d . .
H43A H -0.0654 0.4168 0.3094 0.113 Uiso 1 1 calc R U
H43B H -0.0400 0.5395 0.2961 0.113 Uiso 1 1 calc R U
H43C H -0.1423 0.4748 0.3304 0.113 Uiso 1 1 calc R U
C44 C -0.0033(6) 0.4383(7) 0.4191(4) 0.063(2) Uani 1 1 d . .
H44A H -0.0095 0.3706 0.4006 0.094 Uiso 1 1 calc R U
H44B H -0.0803 0.4265 0.4289 0.094 Uiso 1 1 calc R U
H44C H 0.0596 0.4604 0.4536 0.094 Uiso 1 1 calc R U
C45 C 0.7618(7) 0.6772(6) 0.5188(2) 0.0492(16) Uani 1 1 d . .
H45A H 0.8427 0.7379 0.5247 0.059 Uiso 1 1 calc R U
H45B H 0.7730 0.6086 0.5210 0.059 Uiso 1 1 calc R U
C46 C 0.7045(8) 0.6879(10) 0.5668(3) 0.081(3) Uani 1 1 d . .
H46A H 0.6377 0.6173 0.5694 0.098 Uiso 1 1 calc R U
H46B H 0.6709 0.7427 0.5594 0.098 Uiso 1 1 calc R U
C47 C 0.7953(11) 0.7221(8) 0.6225(3) 0.082(3) Uani 1 1 d . .
H47A H 0.7568 0.7315 0.6529 0.124 Uiso 1 1 calc R U
H47B H 0.8625 0.7912 0.6197 0.124 Uiso 1 1 calc R U
H47C H 0.8253 0.6659 0.6309 0.124 Uiso 1 1 calc R U
C48 C 0.5173(6) 0.3738(5) 0.2392(2) 0.0374(13) Uani 1 1 d . .
H48A H 0.5663 0.3910 0.2097 0.045 Uiso 1 1 calc R U
H48B H 0.4315 0.3441 0.2200 0.045 Uiso 1 1 calc R U
C49 C 0.5404(6) 0.2907(5) 0.2741(3) 0.0416(14) Uani 1 1 d . .
H49A H 0.4884 0.2716 0.3024 0.050 Uiso 1 1 calc R U
H49B H 0.6251 0.3226 0.2949 0.050 Uiso 1 1 calc R U
C50 C 0.5165(6) 0.1878(5) 0.2383(3) 0.0446(14) Uani 1 1 d . .
H50A H 0.5285 0.1344 0.2630 0.067 Uiso 1 1 calc R U
H50B H 0.5721 0.2054 0.2122 0.067 Uiso 1 1 calc R U
H50C H 0.4336 0.1574 0.2166 0.067 Uiso 1 1 calc R U
C51 C 0.5704(5) 0.8691(4) 0.2978(2) 0.0284(10) Uani 1 1 d . .
H51A H 0.5425 0.9016 0.3254 0.043 Uiso 1 1 calc R U
H51B H 0.5101 0.8452 0.2623 0.043 Uiso 1 1 calc R U
H51C H 0.6464 0.9233 0.2906 0.043 Uiso 1 1 calc R U
C52 C 0.6537(5) 0.4289(5) 0.4134(2) 0.0315(11) Uani 1 1 d . .
H52A H 0.7024 0.4069 0.3927 0.047 Uiso 1 1 calc R U
H52B H 0.5750 0.3681 0.4107 0.047 Uiso 1 1 calc R U
H52C H 0.6945 0.4494 0.4533 0.047 Uiso 1 1 calc R U
C53 C -0.0039(4) -0.1762(4) 0.04012(19) 0.0214(9) Uani 1 1 d . .
C54 C 0.0759(4) -0.2193(4) 0.02845(18) 0.0188(8) Uani 1 1 d . .
C55 C 0.0691(4) -0.3165(4) 0.05035(17) 0.0176(8) Uani 1 1 d . .
H55 H 0.1221 -0.3465 0.0420 0.021 Uiso 1 1 calc R U
C56 C -0.0128(4) -0.3713(3) 0.08406(18) 0.0190(9) Uani 1 1 d . .
C57 C -0.0903(4) -0.3254(4) 0.09441(18) 0.0192(9) Uani 1 1 d . .
H57 H -0.1460 -0.3608 0.1177 0.023 Uiso 1 1 calc R U
C58 C -0.0901(4) -0.2306(4) 0.07249(17) 0.0184(8) Uani 1 1 d . .
C59 C -0.0212(4) -0.4772(4) 0.10941(19) 0.0227(9) Uani 1 1 d . .
C60 C -0.1490(5) -0.5665(4) 0.0883(3) 0.0326(11) Uani 1 1 d . .
H60A H -0.1535 -0.6357 0.1025 0.049 Uiso 1 1 calc R U
H60B H -0.1679 -0.5747 0.0468 0.049 Uiso 1 1 calc R U
H60C H -0.2070 -0.5459 0.1023 0.049 Uiso 1 1 calc R U
C61 C 0.0672(4) -0.5183(4) 0.0922(2) 0.0243(9) Uani 1 1 d . .
H61A H 0.0611 -0.5841 0.1109 0.037 Uiso 1 1 calc R U
H61B H 0.1493 -0.4618 0.1037 0.037 Uiso 1 1 calc R U
H61C H 0.0479 -0.5354 0.0510 0.037 Uiso 1 1 calc R U
C62 C 0.0046(5) -0.4589(5) 0.1744(2) 0.0314(11) Uani 1 1 d . .
H62A H -0.0047 -0.5276 0.1906 0.047 Uiso 1 1 calc R U
H62B H -0.0519 -0.4333 0.1860 0.047 Uiso 1 1 calc R U
H62C H 0.0870 -0.4042 0.1881 0.047 Uiso 1 1 calc R U
C63 C 0.1905(4) 0.1977(4) -0.0787(2) 0.0272(10) Uani 1 1 d . .
H63A H 0.2546 0.2296 -0.0443 0.033 Uiso 1 1 calc R U
H63B H 0.2242 0.2338 -0.1110 0.033 Uiso 1 1 calc R U
C64 C 0.1668(4) 0.0783(4) -0.0876(2) 0.0250(10) Uani 1 1 d . .
C65 C 0.1290(4) 0.0258(4) -0.1425(2) 0.0230(9) Uani 1 1 d . .
H65 H 0.1153 0.0653 -0.1734 0.028 Uiso 1 1 calc R U
C66 C 0.1103(4) -0.0832(4) -0.1537(2) 0.0226(9) Uani 1 1 d . .
C67 C 0.0863(5) -0.1359(4) -0.2135(2) 0.0291(10) Uani 1 1 d . .
C68 C 0.0884(6) -0.0564(5) -0.2584(2) 0.0360(12) Uani 1 1 d . .
H68A H 0.0721 -0.0937 -0.2961 0.054 Uiso 1 1 calc R U
H68B H 0.1675 0.0052 -0.2515 0.054 Uiso 1 1 calc R U
H68C H 0.0267 -0.0295 -0.2565 0.054 Uiso 1 1 calc R U
C69 C 0.1837(6) -0.1750(5) -0.2183(2) 0.0375(13) Uani 1 1 d . .
H69A H 0.1843 -0.2270 -0.1902 0.056 Uiso 1 1 calc R U
H69B H 0.2622 -0.1125 -0.2112 0.056 Uiso 1 1 calc R U
H69C H 0.1673 -0.2106 -0.2564 0.056 Uiso 1 1 calc R U
C70 C -0.0357(5) -0.2345(5) -0.2268(3) 0.0376(13) Uani 1 1 d . .
H70A H -0.0360 -0.2883 -0.1997 0.056 Uiso 1 1 calc R U
H70B H -0.0496 -0.2674 -0.2653 0.056 Uiso 1 1 calc R U
H70C H -0.0994 -0.2109 -0.2239 0.056 Uiso 1 1 calc R U
C71 C 0.1774(5) -0.1582(4) -0.0023(2) 0.0289(11) Uani 1 1 d . .
H71A H 0.2463 -0.1082 0.0267 0.035 Uiso 1 1 calc R U
H71B H 0.2024 -0.2127 -0.0169 0.035 Uiso 1 1 calc R U
C72 C 0.1606(4) -0.0918(4) -0.0511(2) 0.0257(10) Uani 1 1 d . .
C73 C 0.1231(4) -0.1401(4) -0.1069(2) 0.0257(10) Uani 1 1 d . .
H73 H 0.1056 -0.2153 -0.1131 0.031 Uiso 1 1 calc R U
C74 C 0.1886(4) 0.0180(4) -0.0444(2) 0.0256(10) Uani 1 1 d . .
C75 C 0.3630(5) 0.1410(5) 0.0244(2) 0.0398(14) Uani 1 1 d . .
H75A H 0.3731 0.2113 0.0425 0.048 Uiso 1 1 calc R U
H75B H 0.3911 0.1558 -0.0117 0.048 Uiso 1 1 calc R U
C76 C 0.4401(6) 0.1011(7) 0.0610(3) 0.0531(17) Uani 1 1 d . .
H76A H 0.4396 0.0367 0.0407 0.064 Uiso 1 1 calc R U
H76B H 0.4062 0.0769 0.0950 0.064 Uiso 1 1 calc R U
C77 C 0.5679(6) 0.1833(6) 0.0795(3) 0.0517(17) Uani 1 1 d . .
H77A H 0.6146 0.1498 0.1031 0.078 Uiso 1 1 calc R U
H77B H 0.5700 0.2458 0.1015 0.078 Uiso 1 1 calc R U
H77C H 0.6026 0.2078 0.0461 0.078 Uiso 1 1 calc R U
C78 C 0.1844(6) 0.1627(5) 0.1232(3) 0.0412(13) Uani 1 1 d . .
H78A H 0.1804 0.2336 0.1201 0.062 Uiso 1 1 calc R U
H78B H 0.2683 0.1727 0.1291 0.062 Uiso 1 1 calc R U
H78C H 0.1501 0.1292 0.1554 0.062 Uiso 1 1 calc R U
O1 O 0.5067(3) 0.6086(3) 0.36015(12) 0.0202(6) Uani 1 1 d . .
O2 O 0.7170(3) 0.6855(3) 0.34340(12) 0.0198(6) Uani 1 1 d . .
O3 O 0.5472(3) 0.4722(3) 0.27494(14) 0.0264(7) Uani 1 1 d . .
O4 O 0.6983(3) 0.6769(3) 0.46243(13) 0.0253(7) Uani 1 1 d . .
O5 O -0.0004(3) -0.0830(3) 0.01926(16) 0.0299(8) Uani 1 1 d . .
O6 O 0.2375(3) 0.0704(3) 0.01170(14) 0.0289(8) Uani 1 1 d . .
Zn1 Zn 0.59456(5) 0.74466(4) 0.32759(2) 0.02096(14) Uani 1 1 d . .
Zn2 Zn 0.63247(5) 0.55349(5) 0.38065(2) 0.02524(15) Uani 1 1 d . .
Zn3 Zn 0.09362(6) 0.06870(5) 0.05407(3) 0.03152(17) 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'
O O 0.0106 0.0060 '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
C2 C1 C6 122.2(5) . .
C2 C1 O3 119.2(4) . .
C6 C1 O3 118.5(4) . .
C3 C2 C1 117.7(4) . .
C3 C2 C28 120.6(4) . .
C1 C2 C28 121.7(5) . .
C2 C3 C4 123.0(4) . .
C2 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C3 C4 C5 116.4(5) . .
C3 C4 C29 121.6(4) . .
C5 C4 C29 121.9(4) . .
C6 C5 C4 123.2(4) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 C1 117.1(4) . .
C5 C6 C7 121.4(4) . .
C1 C6 C7 121.5(5) . .
C6 C7 C8 116.5(4) . .
C6 C7 H7A 108.2 . .
C8 C7 H7A 108.2 . .
C6 C7 H7B 108.2 . .
C8 C7 H7B 108.2 . .
H7A C7 H7B 107.3 . .
C13 C8 C9 117.7(4) . .
C13 C8 C7 120.7(4) . .
C9 C8 C7 121.3(4) . .
O2 C9 C10 120.7(4) . .
O2 C9 C8 118.5(4) . .
C10 C9 C8 120.7(4) . .
C11 C10 C9 119.1(4) . .
C11 C10 C14 119.8(4) . .
C9 C10 C14 120.6(4) . .
C10 C11 C12 122.2(4) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 117.2(4) . .
C13 C12 C33 121.5(4) . .
C11 C12 C33 121.1(4) . .
C8 C13 C12 123.0(4) . .
C8 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C10 C14 C15 117.3(4) . .
C10 C14 H14A 108.0 . .
C15 C14 H14A 108.0 . .
C10 C14 H14B 108.0 . .
C15 C14 H14B 108.0 . .
H14A C14 H14B 107.2 . .
C20 C15 C16 117.7(4) . .
C20 C15 C14 120.6(4) . .
C16 C15 C14 121.7(4) . .
O4 C16 C15 119.8(4) . .
O4 C16 C17 118.6(4) . .
C15 C16 C17 121.4(5) . .
C18 C17 C16 117.8(4) . .
C18 C17 C21 121.5(4) . .
C16 C17 C21 120.7(5) . .
C19 C18 C17 122.2(4) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C20 117.6(5) . .
C18 C19 C37 122.1(4) . .
C20 C19 C37 120.3(5) . .
C15 C20 C19 122.7(5) . .
C15 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C22 C21 C17 117.2(4) . .
C22 C21 H21A 108.0 . .
C17 C21 H21A 108.0 . .
C22 C21 H21B 108.0 . .
C17 C21 H21B 108.0 . .
H21A C21 H21B 107.2 . .
C27 C22 C23 118.3(4) . .
C27 C22 C21 120.6(4) . .
C23 C22 C21 120.8(4) . .
O1 C23 C24 119.9(4) . .
O1 C23 C22 119.4(4) . .
C24 C23 C22 120.7(4) . .
C25 C24 C23 118.6(4) . .
C25 C24 C28 120.3(4) . .
C23 C24 C28 120.8(4) . .
C26 C25 C24 122.7(4) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C25 C26 C27 116.9(4) . .
C25 C26 C41 122.1(4) . .
C27 C26 C41 120.8(4) . .
C26 C27 C22 122.7(4) . .
C26 C27 H27 118.7 . .
C22 C27 H27 118.7 . .
C2 C28 C24 115.5(4) . .
C2 C28 H28A 108.4 . .
C24 C28 H28A 108.4 . .
C2 C28 H28B 108.4 . .
C24 C28 H28B 108.4 . .
H28A C28 H28B 107.5 . .
C4 C29 C30 112.2(4) . .
C4 C29 C32 112.4(4) . .
C30 C29 C32 107.7(5) . .
C4 C29 C31 107.2(4) . .
C30 C29 C31 108.7(5) . .
C32 C29 C31 108.5(4) . .
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 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C36 109.6(6) . .
C34 C33 C35 107.7(5) . .
C36 C33 C35 108.5(5) . .
C34 C33 C12 111.5(4) . .
C36 C33 C12 108.1(5) . .
C35 C33 C12 111.5(4) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C40 108.4(5) . .
C38 C37 C19 112.3(5) . .
C40 C37 C19 109.0(5) . .
C38 C37 C39 107.7(5) . .
C40 C37 C39 107.6(5) . .
C19 C37 C39 111.6(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C43 C41 C42 107.7(6) . .
C43 C41 C44 108.1(6) . .
C42 C41 C44 108.6(6) . .
C43 C41 C26 112.9(4) . .
C42 C41 C26 111.4(4) . .
C44 C41 C26 108.0(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O4 C45 C46 116.8(6) . .
O4 C45 H45A 108.1 . .
C46 C45 H45A 108.1 . .
O4 C45 H45B 108.1 . .
C46 C45 H45B 108.1 . .
H45A C45 H45B 107.3 . .
C45 C46 C47 110.9(8) . .
C45 C46 H46A 109.5 . .
C47 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 108.0 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O3 C48 C49 110.1(5) . .
O3 C48 H48A 109.6 . .
C49 C48 H48A 109.6 . .
O3 C48 H48B 109.6 . .
C49 C48 H48B 109.6 . .
H48A C48 H48B 108.2 . .
C48 C49 C50 112.4(5) . .
C48 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
C48 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Zn1 C51 H51A 109.5 . .
Zn1 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
Zn1 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Zn2 C52 H52A 109.5 . .
Zn2 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Zn2 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O5 C53 C54 120.1(4) . .
O5 C53 C58 119.1(4) . .
C54 C53 C58 120.8(4) . .
C55 C54 C53 118.6(4) . .
C55 C54 C71 118.8(4) . .
C53 C54 C71 122.3(4) . .
C54 C55 C56 122.3(4) . .
C54 C55 H55 118.8 . .
C56 C55 H55 118.8 . .
C57 C56 C55 117.0(4) . .
C57 C56 C59 119.4(4) . .
C55 C56 C59 123.6(4) . .
C58 C57 C56 123.3(4) . .
C58 C57 H57 118.3 . .
C56 C57 H57 118.3 . .
C57 C58 C53 117.9(4) . .
C57 C58 C63 118.8(4) . 2
C53 C58 C63 122.9(4) . 2
C56 C59 C61 112.6(4) . .
C56 C59 C62 109.4(4) . .
C61 C59 C62 108.7(4) . .
C56 C59 C60 109.1(4) . .
C61 C59 C60 107.7(4) . .
C62 C59 C60 109.3(4) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C58 C63 C64 120.8(4) 2 .
C58 C63 H63A 107.1 2 .
C64 C63 H63A 107.1 . .
C58 C63 H63B 107.1 2 .
C64 C63 H63B 107.1 . .
H63A C63 H63B 106.8 . .
C74 C64 C65 116.2(4) . .
C74 C64 C63 123.7(5) . .
C65 C64 C63 120.0(5) . .
C64 C65 C66 122.7(5) . .
C64 C65 H65 118.7 . .
C66 C65 H65 118.7 . .
C73 C66 C65 116.6(4) . .
C73 C66 C67 120.5(4) . .
C65 C66 C67 122.8(4) . .
C66 C67 C69 109.3(4) . .
C66 C67 C68 112.3(4) . .
C69 C67 C68 107.4(5) . .
C66 C67 C70 110.6(4) . .
C69 C67 C70 108.3(5) . .
C68 C67 C70 108.8(5) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C54 121.6(4) . .
C72 C71 H71A 106.9 . .
C54 C71 H71A 106.9 . .
C72 C71 H71B 106.9 . .
C54 C71 H71B 106.9 . .
H71A C71 H71B 106.7 . .
C74 C72 C73 116.3(5) . .
C74 C72 C71 123.6(5) . .
C73 C72 C71 119.9(5) . .
C66 C73 C72 123.0(5) . .
C66 C73 H73 118.5 . .
C72 C73 H73 118.5 . .
C72 C74 C64 124.5(5) . .
C72 C74 O6 116.9(4) . .
C64 C74 O6 118.6(4) . .
O6 C75 C76 116.1(6) . .
O6 C75 H75A 108.3 . .
C76 C75 H75A 108.3 . .
O6 C75 H75B 108.3 . .
C76 C75 H75B 108.3 . .
H75A C75 H75B 107.4 . .
C75 C76 C77 114.3(6) . .
C75 C76 H76A 108.7 . .
C77 C76 H76A 108.7 . .
C75 C76 H76B 108.7 . .
C77 C76 H76B 108.7 . .
H76A C76 H76B 107.6 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
Zn3 C78 H78A 109.5 . .
Zn3 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
Zn3 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C23 O1 Zn1 114.4(3) . .
C23 O1 Zn2 144.1(3) . .
Zn1 O1 Zn2 101.26(14) . .
C9 O2 Zn1 116.3(3) . .
C9 O2 Zn2 142.5(3) . .
Zn1 O2 Zn2 101.12(13) . .
C1 O3 C48 111.8(4) . .
C16 O4 C45 113.4(4) . .
C16 O4 Zn2 113.2(2) . .
C45 O4 Zn2 132.3(4) . .
C53 O5 Zn3 128.8(3) . .
C53 O5 Zn3 126.7(3) . 2
Zn3 O5 Zn3 104.49(16) . 2
C74 O6 C75 116.7(4) . .
C74 O6 Zn3 110.9(3) . .
C75 O6 Zn3 129.1(3) . .
C51 Zn1 O2 141.45(19) . .
C51 Zn1 O1 139.59(19) . .
O2 Zn1 O1 78.95(13) . .
C51 Zn1 Zn2 176.98(14) . .
O2 Zn1 Zn2 39.61(9) . .
O1 Zn1 Zn2 39.44(9) . .
C52 Zn2 O1 139.96(19) . .
C52 Zn2 O2 141.36(19) . .
O1 Zn2 O2 78.47(13) . .
C52 Zn2 O4 100.45(18) . .
O1 Zn2 O4 84.75(12) . .
O2 Zn2 O4 84.04(12) . .
C52 Zn2 Zn1 178.77(18) . .
O1 Zn2 Zn1 39.30(9) . .
O2 Zn2 Zn1 39.27(9) . .
O4 Zn2 Zn1 80.58(9) . .
C78 Zn3 O5 146.3(2) . .
C78 Zn3 O5 135.8(2) . 2
O5 Zn3 O5 75.51(16) . 2
C78 Zn3 O6 102.3(2) . .
O5 Zn3 O6 86.70(13) . .
O5 Zn3 O6 90.36(14) 2 .
C78 Zn3 Zn3 168.47(18) . 2
O5 Zn3 Zn3 37.80(11) . 2
O5 Zn3 Zn3 37.71(11) 2 2
O6 Zn3 Zn3 88.14(9) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(6) .
C1 C6 1.403(7) .
C1 O3 1.406(6) .
C2 C3 1.390(8) .
C2 C28 1.511(6) .
C3 C4 1.398(7) .
C3 H3 0.9500 .
C4 C5 1.405(7) .
C4 C29 1.521(7) .
C5 C6 1.388(7) .
C5 H5 0.9500 .
C6 C7 1.508(6) .
C7 C8 1.519(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.391(7) .
C8 C9 1.415(6) .
C9 O2 1.357(5) .
C9 C10 1.392(6) .
C10 C11 1.388(7) .
C10 C14 1.523(6) .
C11 C12 1.395(6) .
C11 H11 0.9500 .
C12 C13 1.392(7) .
C12 C33 1.543(6) .
C13 H13 0.9500 .
C14 C15 1.535(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.380(7) .
C15 C16 1.402(7) .
C16 O4 1.397(6) .
C16 C17 1.402(6) .
C17 C18 1.400(7) .
C17 C21 1.526(7) .
C18 C19 1.383(7) .
C18 H18 0.9500 .
C19 C20 1.401(7) .
C19 C37 1.550(8) .
C20 H20 0.9500 .
C21 C22 1.526(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C27 1.397(6) .
C22 C23 1.401(6) .
C23 O1 1.357(5) .
C23 C24 1.397(6) .
C24 C25 1.393(6) .
C24 C28 1.527(6) .
C25 C26 1.392(6) .
C25 H25 0.9500 .
C26 C27 1.395(6) .
C26 C41 1.537(6) .
C27 H27 0.9500 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.526(8) .
C29 C32 1.534(7) .
C29 C31 1.543(7) .
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 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.521(8) .
C33 C36 1.532(9) .
C33 C35 1.532(8) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.523(8) .
C37 C40 1.539(7) .
C37 C39 1.554(8) .
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 C43 1.508(8) .
C41 C42 1.510(7) .
C41 C44 1.522(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O4 1.441(6) .
C45 C46 1.501(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.516(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 O3 1.450(6) .
C48 C49 1.495(9) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.519(8) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 Zn1 1.942(5) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 Zn2 1.955(5) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O5 1.344(6) .
C53 C54 1.404(6) .
C53 C58 1.406(6) .
C54 C55 1.393(6) .
C54 C71 1.529(6) .
C55 C56 1.396(6) .
C55 H55 0.9500 .
C56 C57 1.395(6) .
C56 C59 1.530(6) .
C57 C58 1.386(6) .
C57 H57 0.9500 .
C58 C63 1.515(6) 2
C59 C61 1.533(6) .
C59 C62 1.537(6) .
C59 C60 1.541(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C58 1.515(6) 2
C63 C64 1.520(7) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C74 1.383(7) .
C64 C65 1.398(7) .
C65 C66 1.407(7) .
C65 H65 0.9500 .
C66 C73 1.392(7) .
C66 C67 1.525(7) .
C67 C69 1.526(7) .
C67 C68 1.526(8) .
C67 C70 1.533(7) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.518(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C74 1.377(7) .
C72 C73 1.399(7) .
C73 H73 0.9500 .
C74 O6 1.425(6) .
C75 O6 1.432(6) .
C75 C76 1.450(9) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.502(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 Zn3 1.941(6) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
O1 Zn1 1.972(3) .
O1 Zn2 1.978(3) .
O2 Zn1 1.970(3) .
O2 Zn2 1.984(3) .
O4 Zn2 2.360(3) .
O5 Zn3 1.981(4) .
O5 Zn3 1.985(4) 2
O6 Zn3 2.211(3) .
Zn1 Zn2 3.0538(8) .
Zn3 O5 1.985(4) 2
Zn3 Zn3 3.1355(14) 2
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
C6 C1 C2 C3 6.7(6) . .
O3 C1 C2 C3 -176.3(4) . .
C6 C1 C2 C28 -172.2(4) . .
O3 C1 C2 C28 4.8(6) . .
C1 C2 C3 C4 -2.5(6) . .
C28 C2 C3 C4 176.5(4) . .
C2 C3 C4 C5 -2.7(6) . .
C2 C3 C4 C29 175.4(4) . .
C3 C4 C5 C6 3.9(6) . .
C29 C4 C5 C6 -174.1(4) . .
C4 C5 C6 C1 0.0(6) . .
C4 C5 C6 C7 -179.7(4) . .
C2 C1 C6 C5 -5.5(6) . .
O3 C1 C6 C5 177.5(4) . .
C2 C1 C6 C7 174.1(4) . .
O3 C1 C6 C7 -2.9(6) . .
C5 C6 C7 C8 72.2(6) . .
C1 C6 C7 C8 -107.5(5) . .
C6 C7 C8 C13 -132.8(5) . .
C6 C7 C8 C9 54.2(6) . .
C13 C8 C9 O2 -178.2(4) . .
C7 C8 C9 O2 -5.0(7) . .
C13 C8 C9 C10 3.6(7) . .
C7 C8 C9 C10 176.8(4) . .
O2 C9 C10 C11 178.2(4) . .
C8 C9 C10 C11 -3.7(7) . .
O2 C9 C10 C14 6.7(7) . .
C8 C9 C10 C14 -175.2(4) . .
C9 C10 C11 C12 0.7(7) . .
C14 C10 C11 C12 172.2(5) . .
C10 C11 C12 C13 2.2(7) . .
C10 C11 C12 C33 -172.5(5) . .
C9 C8 C13 C12 -0.6(7) . .
C7 C8 C13 C12 -173.9(5) . .
C11 C12 C13 C8 -2.2(7) . .
C33 C12 C13 C8 172.4(5) . .
C11 C10 C14 C15 133.6(5) . .
C9 C10 C14 C15 -55.0(6) . .
C10 C14 C15 C20 -77.0(6) . .
C10 C14 C15 C16 102.8(5) . .
C20 C15 C16 O4 -176.6(4) . .
C14 C15 C16 O4 3.5(6) . .
C20 C15 C16 C17 8.5(6) . .
C14 C15 C16 C17 -171.4(4) . .
O4 C16 C17 C18 177.1(4) . .
C15 C16 C17 C18 -8.0(6) . .
O4 C16 C17 C21 -1.0(6) . .
C15 C16 C17 C21 173.9(4) . .
C16 C17 C18 C19 2.4(6) . .
C21 C17 C18 C19 -179.6(4) . .
C17 C18 C19 C20 2.4(7) . .
C17 C18 C19 C37 -176.0(4) . .
C16 C15 C20 C19 -3.4(6) . .
C14 C15 C20 C19 176.4(4) . .
C18 C19 C20 C15 -1.9(7) . .
C37 C19 C20 C15 176.6(4) . .
C18 C17 C21 C22 75.9(5) . .
C16 C17 C21 C22 -106.1(5) . .
C17 C21 C22 C27 -130.2(5) . .
C17 C21 C22 C23 56.1(6) . .
C27 C22 C23 O1 -179.3(4) . .
C21 C22 C23 O1 -5.4(7) . .
C27 C22 C23 C24 2.5(7) . .
C21 C22 C23 C24 176.3(4) . .
O1 C23 C24 C25 -179.3(4) . .
C22 C23 C24 C25 -1.0(7) . .
O1 C23 C24 C28 6.2(7) . .
C22 C23 C24 C28 -175.5(4) . .
C23 C24 C25 C26 -1.8(7) . .
C28 C24 C25 C26 172.7(5) . .
C24 C25 C26 C27 3.1(7) . .
C24 C25 C26 C41 -172.8(5) . .
C25 C26 C27 C22 -1.5(7) . .
C41 C26 C27 C22 174.4(5) . .
C23 C22 C27 C26 -1.2(7) . .
C21 C22 C27 C26 -175.0(5) . .
C3 C2 C28 C24 -73.2(6) . .
C1 C2 C28 C24 105.7(5) . .
C25 C24 C28 C2 130.0(5) . .
C23 C24 C28 C2 -55.6(6) . .
C3 C4 C29 C30 149.4(5) . .
C5 C4 C29 C30 -32.6(6) . .
C3 C4 C29 C32 27.8(6) . .
C5 C4 C29 C32 -154.2(4) . .
C3 C4 C29 C31 -91.3(5) . .
C5 C4 C29 C31 86.6(5) . .
C13 C12 C33 C34 148.3(6) . .
C11 C12 C33 C34 -37.3(7) . .
C13 C12 C33 C36 -91.2(6) . .
C11 C12 C33 C36 83.2(6) . .
C13 C12 C33 C35 27.9(7) . .
C11 C12 C33 C35 -157.6(5) . .
C18 C19 C37 C38 -15.7(7) . .
C20 C19 C37 C38 165.9(5) . .
C18 C19 C37 C40 104.5(6) . .
C20 C19 C37 C40 -73.9(6) . .
C18 C19 C37 C39 -136.8(5) . .
C20 C19 C37 C39 44.8(7) . .
C25 C26 C41 C43 -16.9(8) . .
C27 C26 C41 C43 167.4(6) . .
C25 C26 C41 C42 -138.2(6) . .
C27 C26 C41 C42 46.1(7) . .
C25 C26 C41 C44 102.6(6) . .
C27 C26 C41 C44 -73.2(6) . .
O4 C45 C46 C47 -162.3(7) . .
O3 C48 C49 C50 -177.1(5) . .
O5 C53 C54 C55 -179.5(4) . .
C58 C53 C54 C55 -1.0(7) . .
O5 C53 C54 C71 6.6(7) . .
C58 C53 C54 C71 -174.8(4) . .
C53 C54 C55 C56 -1.0(6) . .
C71 C54 C55 C56 173.1(4) . .
C54 C55 C56 C57 1.1(6) . .
C54 C55 C56 C59 -179.1(4) . .
C55 C56 C57 C58 0.8(6) . .
C59 C56 C57 C58 -179.0(4) . .
C56 C57 C58 C53 -2.6(6) . .
C56 C57 C58 C63 170.5(4) . 2
O5 C53 C58 C57 -178.8(4) . .
C54 C53 C58 C57 2.7(7) . .
O5 C53 C58 C63 8.3(7) . 2
C54 C53 C58 C63 -170.2(4) . 2
C57 C56 C59 C61 178.0(4) . .
C55 C56 C59 C61 -1.8(6) . .
C57 C56 C59 C62 -61.0(6) . .
C55 C56 C59 C62 119.2(5) . .
C57 C56 C59 C60 58.5(5) . .
C55 C56 C59 C60 -121.3(5) . .
C58 C63 C64 C74 -96.9(6) 2 .
C58 C63 C64 C65 87.9(6) 2 .
C74 C64 C65 C66 1.8(7) . .
C63 C64 C65 C66 177.3(4) . .
C64 C65 C66 C73 4.5(7) . .
C64 C65 C66 C67 -171.2(4) . .
C73 C66 C67 C69 -54.9(6) . .
C65 C66 C67 C69 120.5(5) . .
C73 C66 C67 C68 -174.0(5) . .
C65 C66 C67 C68 1.5(7) . .
C73 C66 C67 C70 64.3(6) . .
C65 C66 C67 C70 -120.3(5) . .
C55 C54 C71 C72 147.9(5) . .
C53 C54 C71 C72 -38.2(7) . .
C54 C71 C72 C74 92.9(6) . .
C54 C71 C72 C73 -92.1(6) . .
C65 C66 C73 C72 -4.3(7) . .
C67 C66 C73 C72 171.4(4) . .
C74 C72 C73 C66 -2.1(7) . .
C71 C72 C73 C66 -177.4(4) . .
C73 C72 C74 C64 9.2(7) . .
C71 C72 C74 C64 -175.6(4) . .
C73 C72 C74 O6 -174.3(4) . .
C71 C72 C74 O6 0.8(7) . .
C65 C64 C74 C72 -9.0(7) . .
C63 C64 C74 C72 175.6(4) . .
C65 C64 C74 O6 174.5(4) . .
C63 C64 C74 O6 -0.8(7) . .
O6 C75 C76 C77 -172.2(5) . .
C24 C23 O1 Zn1 90.4(4) . .
C22 C23 O1 Zn1 -87.8(4) . .
C24 C23 O1 Zn2 -96.2(5) . .
C22 C23 O1 Zn2 85.5(6) . .
C10 C9 O2 Zn1 88.2(5) . .
C8 C9 O2 Zn1 -90.0(4) . .
C10 C9 O2 Zn2 -87.5(6) . .
C8 C9 O2 Zn2 94.3(5) . .
C2 C1 O3 C48 90.7(5) . .
C6 C1 O3 C48 -92.2(5) . .
C49 C48 O3 C1 -178.8(5) . .
C15 C16 O4 C45 81.6(5) . .
C17 C16 O4 C45 -103.4(5) . .
C15 C16 O4 Zn2 -87.8(4) . .
C17 C16 O4 Zn2 87.2(4) . .
C46 C45 O4 C16 67.6(8) . .
C46 C45 O4 Zn2 -125.6(7) . .
C54 C53 O5 Zn3 -90.7(5) . .
C58 C53 O5 Zn3 90.8(5) . .
C54 C53 O5 Zn3 90.8(5) . 2
C58 C53 O5 Zn3 -87.7(5) . 2
C72 C74 O6 C75 107.0(5) . .
C64 C74 O6 C75 -76.4(6) . .
C72 C74 O6 Zn3 -91.5(4) . .
C64 C74 O6 Zn3 85.2(4) . .
C76 C75 O6 C74 -107.8(6) . .
C76 C75 O6 Zn3 94.7(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 205 30 ' '
2 0.235 0.609 0.795 12 2 ' '
3 0.765 0.390 0.205 12 2 ' '
