#------------------------------------------------------------------------------
#$Date: 2016-03-26 11:42:33 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180214 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110082.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_7110082
loop_
_publ_author_name
'Yan-Ping He'
'Yan-Xi Tan'
'Jian Zhang'
_publ_section_title
;
 Tuning a layer to a pillared-layer metal-organic framework for adsorption
 and separation of light hydrocarbons
;
_journal_name_full               Chem.Commun.
_journal_page_first              11323
_journal_paper_doi               10.1039/c3cc47286h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C97 H67 N6 O13 Zn3'
_chemical_formula_weight         1720.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9124(2)
_cell_length_b                   36.7010(3)
_cell_length_c                   38.7102(4)
_cell_measurement_reflns_used    31901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2377
_cell_measurement_theta_min      3.0474
_cell_volume                     30599.9(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32294
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_meas      0.7470(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7127
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1754P)²+30.6576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2567
_reflns_number_gt                11791
_reflns_number_total             14260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47286h.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 1.36950(3) 0.039682(18) 0.031600(18) 0.0628(3) Uani 1 1 d .
Zn3 Zn 0.37437(14) 0.08812(6) 0.11523(9) 0.0605(6) Uani 0.75 1 d P
Zn3' Zn 0.3856(4) 0.0755(3) 0.1182(2) 0.099(3) Uani 0.25 1 d P
Zn4 Zn 0.84229(3) -0.41383(2) 0.211531(19) 0.0716(3) Uani 1 1 d .
N1 N 0.3298(2) -0.24979(18) 0.16977(16) 0.0879(18) Uani 1 1 d .
N2 N 0.8763(2) 0.20115(12) 0.05644(16) 0.0716(15) Uani 1 1 d .
N3 N 1.3863(2) 0.03916(12) -0.01926(13) 0.0592(12) Uani 1 1 d .
N4 N 1.3677(2) -0.06382(13) -0.23899(12) 0.0596(12) Uani 1 1 d .
O1 O 0.7918(4) -0.3594(3) 0.2301(2) 0.221(6) Uani 1 1 d .
O2 O 0.3425(3) 0.13382(13) 0.08699(14) 0.122(2) Uani 1 1 d .
O3 O 0.7968(3) 0.48676(12) 0.02735(14) 0.0920(14) Uani 1 1 d .
O4 O 0.7554(2) -0.4003(2) 0.19456(16) 0.1063(18) Uani 1 1 d .
O5 O 0.3412(3) 0.03857(14) 0.18788(14) 0.0967(15) Uani 1 1 d .
O6 O 0.8976(2) 0.49129(11) 0.04908(11) 0.0758(12) Uani 1 1 d .
O7 O -0.07664(19) -0.38962(11) 0.21186(12) 0.0706(11) Uani 1 1 d .
O8 O 0.3903(2) 0.03807(13) 0.14426(13) 0.0859(13) Uani 1 1 d .
O9 O -0.11300(18) -0.38044(12) 0.15558(12) 0.0726(11) Uani 1 1 d .
O10 O 1.31038(18) 0.06235(11) 0.08314(14) 0.0761(12) Uani 1 1 d .
O11 O 0.44746(19) 0.06799(11) 0.04830(12) 0.0666(10) Uani 1 1 d .
O12 O 0.45986(19) 0.08332(13) 0.10437(12) 0.0802(13) Uani 1 1 d .
O13 O 1.29644(18) 0.07195(10) 0.02585(13) 0.0721(11) Uani 1 1 d .
C1 C 0.303(2) 0.2305(14) 0.1142(13) 0.48(2) Uiso 1 1 d .
C2 C 0.3841(11) 0.2402(7) 0.1131(6) 0.258(9) Uiso 1 1 d .
C3 C 0.2664(10) 0.1750(6) 0.1266(6) 0.268(10) Uiso 1 1 d .
H3B H 0.2637 0.1489 0.1248 0.403 Uiso 1 1 calc R
H3C H 0.2261 0.1854 0.1186 0.403 Uiso 1 1 calc R
H3D H 0.2812 0.1818 0.1506 0.403 Uiso 1 1 calc R
C4 C 0.4137(11) 0.2256(7) 0.0762(6) 0.267(10) Uiso 1 1 d .
C5 C 0.4168(6) 0.1647(4) 0.0517(3) 0.164(4) Uiso 1 1 d .
H5A H 0.4028 0.1399 0.0503 0.247 Uiso 1 1 calc R
H5B H 0.4610 0.1653 0.0596 0.247 Uiso 1 1 calc R
H5C H 0.4067 0.1759 0.0290 0.247 Uiso 1 1 calc R
C6 C 0.3424(6) 0.1672(4) 0.0908(3) 0.136(3) Uiso 1 1 d .
C7 C 0.6782(4) -0.3220(4) 0.2181(3) 0.146(4) Uani 1 1 d .
H7A H 0.7137 -0.3106 0.2302 0.176 Uiso 1 1 calc R
N5 N 0.3056(6) 0.1873(3) 0.1067(4) 0.198(6) Uani 1 1 d .
N6 N 0.3857(4) 0.1852(2) 0.0773(2) 0.126(2) Uiso 1 1 d .
C10 C 1.3926(5) 0.0689(2) -0.0732(2) 0.116(3) Uani 1 1 d .
H10A H 1.3783 0.0876 -0.0889 0.139 Uiso 1 1 calc R
C11 C 0.5804(4) -0.3509(3) 0.1787(3) 0.130(4) Uani 1 1 d .
H11A H 0.5491 -0.3604 0.1616 0.156 Uiso 1 1 calc R
C12 C 0.3054(4) -0.1895(2) 0.1894(2) 0.104(3) Uani 1 1 d .
H12A H 0.2830 -0.2002 0.2049 0.125 Uiso 1 1 calc R
C13 C 1.4340(4) 0.0275(2) -0.14336(19) 0.101(2) Uani 1 1 d .
H13A H 1.4148 0.0383 -0.1643 0.121 Uiso 1 1 calc R
C14 C 1.4631(5) 0.0497(3) -0.1133(2) 0.125(4) Uani 1 1 d .
H14A H 1.4597 0.0752 -0.1201 0.150 Uiso 1 1 calc R
H14B H 1.5069 0.0438 -0.1076 0.150 Uiso 1 1 calc R
C15 C 1.4349(4) 0.0448(2) -0.0803(2) 0.084(2) Uani 1 1 d .
C16 C 1.4361(4) -0.0118(2) -0.13965(19) 0.097(2) Uani 1 1 d .
H16A H 1.4118 -0.0189 -0.1222 0.116 Uiso 1 1 calc R
H16B H 1.4787 -0.0192 -0.1311 0.116 Uiso 1 1 calc R
C17 C 1.4478(4) -0.0384(2) -0.1968(2) 0.105(3) Uani 1 1 d .
H17A H 1.4898 -0.0327 -0.1910 0.126 Uiso 1 1 calc R
C18 C 0.3419(5) -0.0726(2) 0.1950(2) 0.113(3) Uani 1 1 d .
H18A H 0.3317 -0.0839 0.2146 0.135 Uiso 1 1 calc R
C19 C 0.3740(6) -0.1568(2) 0.1463(3) 0.137(4) Uani 1 1 d .
H19A H 0.3995 -0.1464 0.1323 0.164 Uiso 1 1 calc R
C20 C 1.4520(3) 0.0181(2) -0.0571(2) 0.090(2) Uani 1 1 d .
H20A H 1.4811 0.0009 -0.0611 0.108 Uiso 1 1 calc R
C21 C 0.3463(5) -0.0356(2) 0.1949(2) 0.107(3) Uani 1 1 d .
H21A H 0.3392 -0.0223 0.2142 0.128 Uiso 1 1 calc R
C22 C 0.6840(4) -0.3564(3) 0.20435(18) 0.099(3) Uani 1 1 d .
C23 C 0.6368(4) -0.3682(3) 0.1839(3) 0.132(4) Uani 1 1 d .
H23A H 0.6403 -0.3897 0.1717 0.159 Uiso 1 1 calc R
C24 C 0.9231(3) 0.26064(16) 0.0696(2) 0.0777(19) Uani 1 1 d .
H24A H 0.9595 0.2497 0.0810 0.093 Uiso 1 1 calc R
C25 C 0.4952(4) -0.2721(3) 0.2045(3) 0.133(4) Uani 1 1 d .
H25A H 0.5274 -0.2615 0.2203 0.159 Uiso 1 1 calc R
C26 C 1.4253(3) -0.0533(2) -0.2288(2) 0.100(3) Uani 1 1 d .
H26A H 1.4526 -0.0562 -0.2444 0.120 Uiso 1 1 calc R
C27 C 0.3984(3) -0.3017(3) 0.1626(2) 0.106(3) Uani 1 1 d .
H27A H 0.3652 -0.3123 0.1475 0.127 Uiso 1 1 calc R
C28 C 0.3894(3) -0.2691(2) 0.1778(2) 0.085(2) Uani 1 1 d .
C29 C 0.3655(5) -0.1947(2) 0.1456(3) 0.129(4) Uani 1 1 d .
H29A H 0.3825 -0.2089 0.1298 0.155 Uiso 1 1 calc R
C30 C 0.3451(3) -0.1345(2) 0.16751(17) 0.0801(19) Uani 1 1 d .
C31 C 1.3706(4) 0.06524(19) -0.0412(2) 0.101(3) Uani 1 1 d .
H31A H 1.3431 0.0827 -0.0358 0.121 Uiso 1 1 calc R
C32 C 0.8479(4) 0.47312(17) 0.04004(17) 0.0703(17) Uani 1 1 d .
C33 C 0.5670(3) -0.3220(3) 0.19583(17) 0.093(2) Uani 1 1 d .
C34 C 0.0372(3) -0.35688(19) 0.20788(17) 0.0789(19) Uani 1 1 d .
H34A H 0.0333 -0.3692 0.2283 0.095 Uiso 1 1 calc R
C35 C 0.0916(3) -0.33981(18) 0.20605(18) 0.0795(18) Uani 1 1 d .
H35A H 0.1245 -0.3414 0.2250 0.095 Uiso 1 1 calc R
C36 C 0.6225(4) -0.3037(4) 0.2146(3) 0.150(5) Uani 1 1 d .
H36A H 0.6203 -0.2805 0.2240 0.180 Uiso 1 1 calc R
C37 C 0.7469(4) -0.3735(3) 0.2099(2) 0.112(3) Uani 1 1 d .
C38 C 1.3528(4) -0.0441(3) -0.1834(2) 0.131(4) Uani 1 1 d .
H38A H 1.3251 -0.0414 -0.1681 0.157 Uiso 1 1 calc R
C39 C 0.4389(4) -0.2543(3) 0.1981(3) 0.131(3) Uani 1 1 d .
H39A H 0.4353 -0.2315 0.2081 0.157 Uiso 1 1 calc R
C40 C 1.4115(4) -0.03196(17) -0.17393(17) 0.0790(19) Uani 1 1 d .
C41 C 0.1629(3) -0.27016(16) 0.15489(18) 0.0702(16) Uani 1 1 d .
H41A H 0.1262 -0.2602 0.1427 0.084 Uiso 1 1 calc R
C42 C 0.2147(3) -0.3166(2) 0.1922(2) 0.087(2) Uani 1 1 d .
H42A H 0.2141 -0.3384 0.2044 0.104 Uiso 1 1 calc R
C43 C 1.3334(4) -0.0604(3) -0.2151(3) 0.134(4) Uani 1 1 d .
H43A H 1.2932 -0.0696 -0.2199 0.160 Uiso 1 1 calc R
C44 C 0.2710(3) -0.2982(2) 0.1917(2) 0.091(2) Uani 1 1 d .
H44A H 0.3072 -0.3069 0.2056 0.109 Uiso 1 1 calc R
C45 C 0.5062(3) -0.3034(2) 0.18967(18) 0.083(2) Uani 1 1 d .
C46 C 0.4525(4) -0.3188(3) 0.1684(2) 0.112(3) Uani 1 1 d .
H46A H 0.4556 -0.3416 0.1582 0.134 Uiso 1 1 calc R
C47 C 0.3521(3) -0.09450(19) 0.16709(18) 0.0756(18) Uani 1 1 d .
C48 C 0.2172(3) -0.25353(17) 0.15300(19) 0.0784(19) Uani 1 1 d .
H48A H 0.2174 -0.2325 0.1397 0.094 Uiso 1 1 calc R
C49 C 0.8673(3) 0.31553(16) 0.05112(17) 0.0651(16) Uani 1 1 d .
C50 C 0.0484(3) -0.31850(16) 0.14912(18) 0.0705(17) Uani 1 1 d .
H50A H 0.0510 -0.3045 0.1294 0.085 Uiso 1 1 calc R
C51 C 0.8015(3) 0.41103(16) 0.04363(18) 0.0729(18) Uani 1 1 d .
H51A H 0.7628 0.4222 0.0409 0.088 Uiso 1 1 calc R
C52 C 0.9203(3) 0.29843(17) 0.0674(2) 0.0764(19) Uani 1 1 d .
H52A H 0.9548 0.3122 0.0772 0.092 Uiso 1 1 calc R
C53 C 0.2742(3) -0.26818(17) 0.17133(18) 0.0738(17) Uani 1 1 d .
C54 C 1.1376(3) 0.11088(17) 0.08512(18) 0.0733(17) Uani 1 1 d .
H54A H 1.1204 0.1108 0.1054 0.088 Uiso 1 1 calc R
C55 C -0.0058(3) -0.33711(17) 0.15037(17) 0.0695(17) Uani 1 1 d .
H55A H -0.0381 -0.3367 0.1311 0.083 Uiso 1 1 calc R
C56 C 1.4272(3) 0.0160(2) -0.02777(17) 0.0772(18) Uani 1 1 d .
H56A H 1.4399 -0.0031 -0.0124 0.093 Uiso 1 1 calc R
C57 C 0.8180(3) 0.29483(15) 0.03686(18) 0.0688(16) Uani 1 1 d .
H57A H 0.7815 0.3061 0.0261 0.083 Uiso 1 1 calc R
C58 C 0.3708(3) -0.0755(2) 0.13951(19) 0.0793(19) Uani 1 1 d .
H58A H 0.3798 -0.0885 0.1204 0.095 Uiso 1 1 calc R
C59 C 0.3106(4) -0.1518(2) 0.1886(2) 0.095(2) Uani 1 1 d .
H59A H 0.2899 -0.1379 0.2029 0.114 Uiso 1 1 calc R
C60 C 0.9162(3) 0.37787(16) 0.05180(17) 0.0664(16) Uani 1 1 d .
H60A H 0.9554 0.3673 0.0546 0.080 Uiso 1 1 calc R
C61 C 0.8637(3) 0.35590(16) 0.05009(17) 0.0679(16) Uani 1 1 d .
C62 C 0.9714(3) 0.19324(17) 0.0334(2) 0.085(2) Uani 1 1 d .
H62A H 0.9603 0.2128 0.0183 0.102 Uiso 1 1 calc R
C63 C 0.8527(3) 0.43126(16) 0.04486(16) 0.0679(16) Uani 1 1 d .
C64 C 0.7549(2) 0.13032(15) 0.04542(18) 0.0665(16) Uani 1 1 d .
H64A H 0.7450 0.1091 0.0326 0.080 Uiso 1 1 calc R
C65 C 0.8229(2) 0.18181(15) 0.06058(19) 0.0690(17) Uani 1 1 d .
C66 C 0.3612(3) -0.01784(19) 0.16639(15) 0.0702(17) Uani 1 1 d .
C67 C 0.0993(3) -0.31997(15) 0.17626(16) 0.0656(16) Uani 1 1 d .
C68 C 0.3320(3) -0.21085(18) 0.1682(2) 0.0765(18) Uani 1 1 d .
C69 C 0.8069(3) 0.14980(16) 0.04144(19) 0.0711(18) Uani 1 1 d .
H69A H 0.8315 0.1416 0.0259 0.085 Uiso 1 1 calc R
C70 C 1.0049(3) 0.13476(16) 0.07804(17) 0.0655(16) Uani 1 1 d .
H70A H 1.0151 0.1148 0.0928 0.079 Uiso 1 1 calc R
C71 C 0.1599(3) -0.30120(17) 0.17417(16) 0.0702(17) Uani 1 1 d .
C72 C 0.6370(3) 0.12079(17) 0.10284(17) 0.0664(16) Uani 1 1 d .
H72A H 0.6620 0.1290 0.1234 0.080 Uiso 1 1 calc R
C73 C 1.1836(3) 0.10657(16) 0.02490(16) 0.0634(15) Uani 1 1 d .
H73A H 1.1975 0.1040 0.0037 0.076 Uiso 1 1 calc R
C74 C 0.7330(2) 0.17341(15) 0.08739(16) 0.0617(15) Uani 1 1 d .
H74A H 0.7086 0.1813 0.1032 0.074 Uiso 1 1 calc R
C75 C 0.3763(3) -0.03817(17) 0.13978(18) 0.0711(17) Uani 1 1 d .
H75A H 0.3906 -0.0266 0.1214 0.085 Uiso 1 1 calc R
C76 C 0.6213(3) 0.10785(18) 0.04100(17) 0.0691(17) Uani 1 1 d .
H76A H 0.6350 0.1081 0.0196 0.083 Uiso 1 1 calc R
C77 C 0.8062(3) 0.37382(16) 0.04633(18) 0.0706(17) Uani 1 1 d .
H77A H 0.7704 0.3601 0.0457 0.085 Uiso 1 1 calc R
C78 C 0.9101(3) 0.41527(16) 0.04927(16) 0.0663(17) Uani 1 1 d .
H78A H 0.9453 0.4297 0.0506 0.080 Uiso 1 1 calc R
C79 C -0.0124(3) -0.35634(15) 0.18015(15) 0.0611(15) Uani 1 1 d .
C80 C 0.8740(2) 0.23913(15) 0.05532(19) 0.0690(17) Uani 1 1 d .
C81 C 0.9329(3) 0.18193(16) 0.0556(2) 0.0747(19) Uani 1 1 d .
C82 C 0.8209(3) 0.25646(15) 0.03805(19) 0.0731(18) Uani 1 1 d .
H82A H 0.7870 0.2428 0.0272 0.088 Uiso 1 1 calc R
C83 C 1.0269(3) 0.17505(18) 0.0339(2) 0.0789(19) Uani 1 1 d .
H83A H 1.0527 0.1829 0.0189 0.095 Uiso 1 1 calc R
C84 C 0.7848(3) 0.19356(16) 0.08338(18) 0.0676(16) Uani 1 1 d .
H84A H 0.7941 0.2150 0.0960 0.081 Uiso 1 1 calc R
C85 C 0.6580(2) 0.12338(15) 0.07103(16) 0.0593(15) Uani 1 1 d .
C86 C 0.4781(3) 0.07942(15) 0.07566(18) 0.0588(15) Uani 1 1 d .
C87 C 1.1948(3) 0.09468(17) 0.08659(18) 0.0707(17) Uani 1 1 d .
H87A H 1.2171 0.0857 0.1076 0.085 Uiso 1 1 calc R
C88 C 1.0458(3) 0.14551(15) 0.05584(17) 0.0626(15) Uani 1 1 d .
C89 C 0.9510(3) 0.15279(16) 0.07849(19) 0.0705(17) Uani 1 1 d .
H89A H 0.9258 0.1457 0.0942 0.085 Uiso 1 1 calc R
C90 C 0.5426(2) 0.09239(15) 0.07465(16) 0.0580(14) Uani 1 1 d .
C91 C -0.0707(3) -0.37707(16) 0.18250(19) 0.0658(16) Uani 1 1 d .
C92 C 1.1042(2) 0.12715(15) 0.05541(15) 0.0568(14) Uani 1 1 d .
C93 C 0.3651(3) 0.02270(18) 0.16604(16) 0.0626(16) Uani 1 1 d .
C94 C 1.2182(3) 0.09227(14) 0.05525(16) 0.0572(14) Uani 1 1 d .
C95 C 0.7169(2) 0.14204(16) 0.06850(16) 0.0612(15) Uani 1 1 d .
C96 C 0.5643(3) 0.09211(17) 0.04338(17) 0.0651(16) Uani 1 1 d .
H96A H 0.5407 0.0813 0.0236 0.078 Uiso 1 1 calc R
C97 C 0.5798(2) 0.10633(15) 0.10414(16) 0.0603(15) Uani 1 1 d .
H97A H 0.5658 0.1059 0.1254 0.072 Uiso 1 1 calc R
C98 C 1.2799(3) 0.07463(16) 0.0548(2) 0.0644(16) Uani 1 1 d .
C99 C 1.1290(3) 0.12447(16) 0.02553(16) 0.0630(15) Uani 1 1 d .
H99A H 1.1080 0.1352 0.0050 0.076 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'
N N 0.0061 0.0033 '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
O6 Zn1 O13 141.3(2) 3_545 .
O6 Zn1 O11 99.42(19) 3_545 1_655
O13 Zn1 O11 110.60(17) . 1_655
O6 Zn1 N3 102.76(17) 3_545 .
O13 Zn1 N3 100.43(19) . .
O11 Zn1 N3 91.24(18) 1_655 .
O6 Zn1 O3 58.26(18) 3_545 3_545
O13 Zn1 O3 87.97(17) . 3_545
O11 Zn1 O3 157.00(18) 1_655 3_545
N3 Zn1 O3 98.80(17) . 3_545
O6 Zn1 C32 29.7(2) 3_545 3_545
O13 Zn1 C32 115.4(2) . 3_545
O11 Zn1 C32 129.1(2) 1_655 3_545
N3 Zn1 C32 100.66(18) . 3_545
O3 Zn1 C32 28.65(19) 3_545 3_545
Zn3' Zn3 O9 111.0(13) . 3
Zn3' Zn3 O10 88.0(12) . 1_455
O9 Zn3 O10 142.4(2) 3 1_455
Zn3' Zn3 O12 63.4(14) . .
O9 Zn3 O12 102.9(2) 3 .
O10 Zn3 O12 114.6(2) 1_455 .
Zn3' Zn3 O2 159.1(14) . .
O9 Zn3 O2 85.8(2) 3 .
O10 Zn3 O2 85.5(2) 1_455 .
O12 Zn3 O2 101.5(3) . .
Zn3' Zn3 O8 27.1(13) . .
O9 Zn3 O8 95.9(2) 3 .
O10 Zn3 O8 86.9(2) 1_455 .
O12 Zn3 O8 88.1(2) . .
O2 Zn3 O8 169.6(3) . .
Zn3 Zn3' O8 144.8(17) . .
Zn3 Zn3' O12 101.6(15) . .
O8 Zn3' O12 110.0(6) . .
Zn3 Zn3' O10 76.7(12) . 1_455
O8 Zn3' O10 99.3(5) . 1_455
O12 Zn3' O10 120.5(5) . 1_455
Zn3 Zn3' O9 55.9(11) . 3
O8 Zn3' O9 102.5(5) . 3
O12 Zn3' O9 100.1(4) . 3
O10 Zn3' O9 123.0(5) 1_455 3
Zn3 Zn3' O2 16.7(12) . .
O8 Zn3' O2 159.7(6) . .
O12 Zn3' O2 90.0(4) . .
O10 Zn3' O2 72.1(3) 1_455 .
O9 Zn3' O2 69.4(3) 3 .
O4 Zn4 O5 98.1(3) . 3_545
O4 Zn4 O7 134.6(2) . 1_655
O5 Zn4 O7 109.5(2) 3_545 1_655
O4 Zn4 N4 119.4(2) . 8_446
O5 Zn4 N4 93.2(2) 3_545 8_446
O7 Zn4 N4 94.78(18) 1_655 8_446
O4 Zn4 O1 55.2(3) . .
O5 Zn4 O1 152.9(3) 3_545 .
O7 Zn4 O1 94.9(3) 1_655 .
N4 Zn4 O1 96.4(3) 8_446 .
O4 Zn4 C37 26.4(3) . .
O5 Zn4 C37 124.3(3) 3_545 .
O7 Zn4 C37 117.9(3) 1_655 .
N4 Zn4 C37 109.5(2) 8_446 .
O1 Zn4 C37 28.8(3) . .
C53 N1 C68 121.2(5) . .
C53 N1 C28 120.3(6) . .
C68 N1 C28 117.1(6) . .
C80 N2 C65 118.8(4) . .
C80 N2 C81 121.3(4) . .
C65 N2 C81 119.8(5) . .
C31 N3 C56 115.2(6) . .
C31 N3 Zn1 123.4(4) . .
C56 N3 Zn1 119.4(4) . .
C43 N4 C26 114.1(6) . .
C43 N4 Zn4 127.3(5) . 8_545
C26 N4 Zn4 118.5(4) . 8_545
C37 O1 Zn4 80.0(6) . .
C6 O2 Zn3 139.0(7) . .
C6 O2 Zn3' 141.6(7) . .
Zn3 O2 Zn3' 4.2(3) . .
C32 O3 Zn1 76.7(4) . 3_455
C37 O4 Zn4 105.9(6) . .
C93 O5 Zn4 140.8(4) . 3_455
C32 O6 Zn1 100.5(4) . 3_455
C91 O7 Zn4 113.6(4) . 1_455
C93 O8 Zn3' 142.7(6) . .
C93 O8 Zn3 134.6(4) . .
Zn3' O8 Zn3 8.1(4) . .
C91 O9 Zn3 134.6(4) . 3_445
C91 O9 Zn3' 122.7(4) . 3_445
Zn3 O9 Zn3' 13.1(3) 3_445 3_445
C98 O10 Zn3 126.1(4) . 1_655
C98 O10 Zn3' 138.4(5) . 1_655
Zn3 O10 Zn3' 15.3(3) 1_655 1_655
C86 O11 Zn1 139.5(4) . 1_455
C86 O12 Zn3' 133.4(5) . .
C86 O12 Zn3 131.2(4) . .
Zn3' O12 Zn3 15.0(3) . .
C98 O13 Zn1 108.1(4) . .
N5 C1 C2 97(3) . .
C4 C2 C1 118(2) . .
N5 C3 H3B 109.5 . .
N5 C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N5 C3 H3D 109.5 . .
H3B C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
N6 C4 C2 93.5(15) . .
N6 C5 H5A 109.5 . .
N6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O2 C6 N5 128.5(11) . .
O2 C6 N6 115.2(11) . .
N5 C6 N6 116.3(11) . .
C36 C7 C22 123.4(11) . .
C36 C7 H7A 118.3 . .
C22 C7 H7A 118.3 . .
C6 N5 C3 126.4(14) . .
C6 N5 C1 132.5(19) . .
C3 N5 C1 100(2) . .
C6 N6 C5 116.8(10) . .
C6 N6 C4 139.9(13) . .
C5 N6 C4 103.0(12) . .
C15 C10 C31 118.4(7) . .
C15 C10 H10A 120.8 . .
C31 C10 H10A 120.8 . .
C33 C11 C23 125.4(9) . .
C33 C11 H11A 117.3 . .
C23 C11 H11A 117.3 . .
C68 C12 C59 121.5(7) . .
C68 C12 H12A 119.2 . .
C59 C12 H12A 119.2 . .
C16 C13 C14 118.3(8) . .
C16 C13 H13A 120.9 . .
C14 C13 H13A 120.9 . .
C13 C14 C15 114.4(7) . .
C13 C14 H14A 108.7 . .
C15 C14 H14A 108.7 . .
C13 C14 H14B 108.7 . .
C15 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C20 C15 C10 117.5(7) . .
C20 C15 C14 123.0(8) . .
C10 C15 C14 119.5(8) . .
C13 C16 C40 113.3(7) . .
C13 C16 H16A 108.9 . .
C40 C16 H16A 108.9 . .
C13 C16 H16B 108.9 . .
C40 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C40 C17 C26 121.5(7) . .
C40 C17 H17A 119.3 . .
C26 C17 H17A 119.3 . .
C21 C18 C47 123.5(7) . .
C21 C18 H18A 118.3 . .
C47 C18 H18A 118.3 . .
C30 C19 C29 121.4(8) . .
C30 C19 H19A 119.3 . .
C29 C19 H19A 119.3 . .
C15 C20 C56 120.2(7) . .
C15 C20 H20A 119.9 . .
C56 C20 H20A 119.9 . .
C18 C21 C66 120.2(7) . .
C18 C21 H21A 119.9 . .
C66 C21 H21A 119.9 . .
C23 C22 C7 115.6(8) . .
C23 C22 C37 125.2(10) . .
C7 C22 C37 118.4(10) . .
C22 C23 C11 123.2(10) . .
C22 C23 H23A 118.4 . .
C11 C23 H23A 118.4 . .
C80 C24 C52 122.0(6) . .
C80 C24 H24A 119.0 . .
C52 C24 H24A 119.0 . .
C45 C25 C39 124.1(9) . .
C45 C25 H25A 117.9 . .
C39 C25 H25A 117.9 . .
N4 C26 C17 124.1(7) . .
N4 C26 H26A 117.9 . .
C17 C26 H26A 117.9 . .
C46 C27 C28 122.7(8) . .
C46 C27 H27A 118.7 . .
C28 C27 H27A 118.7 . .
C39 C28 C27 116.5(7) . .
C39 C28 N1 121.5(8) . .
C27 C28 N1 121.8(8) . .
C68 C29 C19 120.0(8) . .
C68 C29 H29A 120.0 . .
C19 C29 H29A 120.0 . .
C59 C30 C19 116.2(7) . .
C59 C30 C47 122.5(6) . .
C19 C30 C47 121.3(6) . .
N3 C31 C10 123.8(7) . .
N3 C31 H31A 118.1 . .
C10 C31 H31A 118.1 . .
O3 C32 O6 124.2(6) . .
O3 C32 C63 118.9(6) . .
O6 C32 C63 116.8(6) . .
O3 C32 Zn1 74.7(4) . 3_455
O6 C32 Zn1 49.8(3) . 3_455
C63 C32 Zn1 165.1(5) . 3_455
C11 C33 C36 112.4(7) . .
C11 C33 C45 124.8(8) . .
C36 C33 C45 120.7(8) . .
C35 C34 C79 121.7(6) . .
C35 C34 H34A 119.2 . .
C79 C34 H34A 119.2 . .
C34 C35 C67 121.4(6) . .
C34 C35 H35A 119.3 . .
C67 C35 H35A 119.3 . .
C7 C36 C33 117.6(12) . .
C7 C36 H36A 121.2 . .
C33 C36 H36A 121.2 . .
O4 C37 O1 118.7(9) . .
O4 C37 C22 120.2(9) . .
O1 C37 C22 121.0(10) . .
O4 C37 Zn4 47.6(4) . .
O1 C37 Zn4 71.2(5) . .
C22 C37 Zn4 167.7(9) . .
C40 C38 C43 121.1(7) . .
C40 C38 H38A 119.5 . .
C43 C38 H38A 119.5 . .
C28 C39 C25 121.1(9) . .
C28 C39 H39A 119.4 . .
C25 C39 H39A 119.4 . .
C17 C40 C38 114.9(7) . .
C17 C40 C16 120.7(7) . .
C38 C40 C16 124.3(7) . .
C48 C41 C71 122.4(6) . .
C48 C41 H41A 118.8 . .
C71 C41 H41A 118.8 . .
C71 C42 C44 118.3(6) . .
C71 C42 H42A 120.8 . .
C44 C42 H42A 120.8 . .
N4 C43 C38 123.9(8) . .
N4 C43 H43A 118.0 . .
C38 C43 H43A 118.0 . .
C53 C44 C42 122.2(6) . .
C53 C44 H44A 118.9 . .
C42 C44 H44A 118.9 . .
C25 C45 C46 113.5(7) . .
C25 C45 C33 124.1(8) . .
C46 C45 C33 122.3(8) . .
C27 C46 C45 121.8(8) . .
C27 C46 H46A 119.1 . .
C45 C46 H46A 119.1 . .
C18 C47 C58 114.5(7) . .
C18 C47 C30 122.2(6) . .
C58 C47 C30 123.3(6) . .
C41 C48 C53 120.2(6) . .
C41 C48 H48A 119.9 . .
C53 C48 H48A 119.9 . .
C57 C49 C52 118.5(6) . .
C57 C49 C61 121.0(5) . .
C52 C49 C61 120.5(6) . .
C55 C50 C67 122.2(6) . .
C55 C50 H50A 118.9 . .
C67 C50 H50A 118.9 . .
C63 C51 C77 119.9(6) . .
C63 C51 H51A 120.1 . .
C77 C51 H51A 120.1 . .
C49 C52 C24 120.6(6) . .
C49 C52 H52A 119.7 . .
C24 C52 H52A 119.7 . .
C44 C53 N1 123.4(6) . .
C44 C53 C48 117.3(6) . .
N1 C53 C48 119.1(5) . .
C92 C54 C87 124.0(6) . .
C92 C54 H54A 118.0 . .
C87 C54 H54A 118.0 . .
C50 C55 C79 120.3(6) . .
C50 C55 H55A 119.8 . .
C79 C55 H55A 119.8 . .
N3 C56 C20 124.9(7) . .
N3 C56 H56A 117.6 . .
C20 C56 H56A 117.6 . .
C49 C57 C82 121.3(6) . .
C49 C57 H57A 119.3 . .
C82 C57 H57A 119.3 . .
C75 C58 C47 121.9(6) . .
C75 C58 H58A 119.0 . .
C47 C58 H58A 119.0 . .
C30 C59 C12 122.1(7) . .
C30 C59 H59A 119.0 . .
C12 C59 H59A 119.0 . .
C78 C60 C61 120.1(6) . .
C78 C60 H60A 119.9 . .
C61 C60 H60A 119.9 . .
C60 C61 C77 116.7(5) . .
C60 C61 C49 122.3(5) . .
C77 C61 C49 120.9(5) . .
C81 C62 C83 118.9(6) . .
C81 C62 H62A 120.5 . .
C83 C62 H62A 120.5 . .
C51 C63 C78 120.7(6) . .
C51 C63 C32 120.5(6) . .
C78 C63 C32 118.7(6) . .
C69 C64 C95 120.9(6) . .
C69 C64 H64A 119.5 . .
C95 C64 H64A 119.5 . .
C84 C65 C69 118.4(5) . .
C84 C65 N2 121.8(5) . .
C69 C65 N2 119.9(5) . .
C75 C66 C21 118.4(7) . .
C75 C66 C93 121.2(6) . .
C21 C66 C93 120.2(6) . .
C50 C67 C35 116.4(6) . .
C50 C67 C71 122.3(5) . .
C35 C67 C71 121.3(6) . .
C12 C68 C29 118.6(7) . .
C12 C68 N1 122.3(6) . .
C29 C68 N1 118.9(7) . .
C64 C69 C65 120.6(5) . .
C64 C69 H69A 119.7 . .
C65 C69 H69A 119.7 . .
C89 C70 C88 121.7(6) . .
C89 C70 H70A 119.2 . .
C88 C70 H70A 119.2 . .
C41 C71 C42 119.2(6) . .
C41 C71 C67 122.6(6) . .
C42 C71 C67 118.2(6) . .
C97 C72 C85 120.8(5) . .
C97 C72 H72A 119.6 . .
C85 C72 H72A 119.6 . .
C99 C73 C94 120.9(5) . .
C99 C73 H73A 119.6 . .
C94 C73 H73A 119.6 . .
C95 C74 C84 121.4(5) . .
C95 C74 H74A 119.3 . .
C84 C74 H74A 119.3 . .
C66 C75 C58 121.2(6) . .
C66 C75 H75A 119.4 . .
C58 C75 H75A 119.4 . .
C96 C76 C85 119.7(5) . .
C96 C76 H76A 120.1 . .
C85 C76 H76A 120.1 . .
C51 C77 C61 121.9(6) . .
C51 C77 H77A 119.1 . .
C61 C77 H77A 119.1 . .
C63 C78 C60 120.6(5) . .
C63 C78 H78A 119.7 . .
C60 C78 H78A 119.7 . .
C34 C79 C55 117.9(6) . .
C34 C79 C91 120.1(5) . .
C55 C79 C91 121.9(6) . .
C24 C80 C82 117.3(5) . .
C24 C80 N2 122.9(5) . .
C82 C80 N2 119.8(5) . .
C62 C81 C89 119.4(5) . .
C62 C81 N2 119.9(6) . .
C89 C81 N2 120.6(5) . .
C80 C82 C57 120.2(6) . .
C80 C82 H82A 119.9 . .
C57 C82 H82A 119.9 . .
C62 C83 C88 123.2(6) . .
C62 C83 H83A 118.4 . .
C88 C83 H83A 118.4 . .
C74 C84 C65 120.3(5) . .
C74 C84 H84A 119.8 . .
C65 C84 H84A 119.8 . .
C72 C85 C76 118.0(5) . .
C72 C85 C95 121.6(5) . .
C76 C85 C95 120.4(5) . .
O11 C86 O12 126.4(5) . .
O11 C86 C90 117.3(5) . .
O12 C86 C90 116.2(6) . .
C54 C87 C94 117.7(6) . .
C54 C87 H87A 121.1 . .
C94 C87 H87A 121.1 . .
C83 C88 C70 116.0(5) . .
C83 C88 C92 121.3(5) . .
C70 C88 C92 122.7(5) . .
C70 C89 C81 120.7(5) . .
C70 C89 H89A 119.6 . .
C81 C89 H89A 119.6 . .
C97 C90 C96 118.9(5) . .
C97 C90 C86 121.0(5) . .
C96 C90 C86 120.0(5) . .
O7 C91 O9 121.8(6) . .
O7 C91 C79 118.1(6) . .
O9 C91 C79 120.0(5) . .
C99 C92 C54 116.2(5) . .
C99 C92 C88 122.1(5) . .
C54 C92 C88 121.6(5) . .
O5 C93 O8 124.1(6) . .
O5 C93 C66 116.0(6) . .
O8 C93 C66 119.9(6) . .
C73 C94 C87 118.7(5) . .
C73 C94 C98 120.7(5) . .
C87 C94 C98 120.6(6) . .
C74 C95 C64 118.3(5) . .
C74 C95 C85 119.5(5) . .
C64 C95 C85 122.0(5) . .
C90 C96 C76 120.9(6) . .
C90 C96 H96A 119.6 . .
C76 C96 H96A 119.6 . .
C72 C97 C90 121.4(5) . .
C72 C97 H97A 119.3 . .
C90 C97 H97A 119.3 . .
O13 C98 O10 124.2(5) . .
O13 C98 C94 117.1(6) . .
O10 C98 C94 118.7(6) . .
C92 C99 C73 122.2(5) . .
C92 C99 H99A 118.9 . .
C73 C99 H99A 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.959(4) 3_545
Zn1 O13 1.971(4) .
Zn1 O11 2.002(4) 1_655
Zn1 N3 2.068(5) .
Zn1 O3 2.498(5) 3_545
Zn1 C32 2.521(6) 3_545
Zn3 Zn3' 0.527(10) .
Zn3 O9 1.921(6) 3
Zn3 O10 1.940(6) 1_455
Zn3 O12 2.002(5) .
Zn3 O2 2.053(5) .
Zn3 O8 2.148(5) .
Zn3' O8 1.696(11) .
Zn3' O12 1.828(11) .
Zn3' O10 1.992(9) 1_455
Zn3' O9 2.166(10) 3
Zn3' O2 2.552(11) .
Zn4 O4 1.960(5) .
Zn4 O5 1.971(5) 3_545
Zn4 O7 1.984(4) 1_655
Zn4 N4 2.064(5) 8_446
Zn4 O1 2.453(7) .
Zn4 C37 2.552(10) .
N1 C53 1.405(9) .
N1 C68 1.431(9) .
N1 C28 1.467(9) .
N2 C80 1.395(8) .
N2 C65 1.403(7) .
N2 C81 1.431(7) .
N3 C31 1.285(9) .
N3 C56 1.320(8) .
N4 C43 1.303(9) .
N4 C26 1.309(8) .
N4 Zn4 2.064(5) 8_545
O1 C37 1.249(13) .
O2 C6 1.234(13) .
O3 C32 1.242(8) .
O3 Zn1 2.498(5) 3_455
O4 C37 1.182(11) .
O5 C93 1.221(7) .
O5 Zn4 1.971(5) 3_455
O6 C32 1.270(8) .
O6 Zn1 1.959(4) 3_455
O7 C91 1.255(7) .
O7 Zn4 1.984(4) 1_455
O8 C93 1.226(7) .
O9 C91 1.267(8) .
O9 Zn3 1.921(6) 3_445
O9 Zn3' 2.166(10) 3_445
O10 C98 1.257(8) .
O10 Zn3 1.940(6) 1_655
O10 Zn3' 1.992(9) 1_655
O11 C86 1.219(7) .
O11 Zn1 2.002(4) 1_455
O12 C86 1.257(7) .
O13 C98 1.245(8) .
C1 N5 1.62(5) .
C1 C2 1.83(4) .
C2 C4 1.76(3) .
C3 N5 1.33(2) .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C3 H3D 0.9600 .
C4 N6 1.61(2) .
C5 N6 1.503(14) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N5 1.324(14) .
C6 N6 1.340(13) .
C7 C36 1.379(13) .
C7 C22 1.386(15) .
C7 H7A 0.9300 .
C10 C15 1.348(11) .
C10 C31 1.415(11) .
C10 H10A 0.9300 .
C11 C33 1.311(12) .
C11 C23 1.371(12) .
C11 H11A 0.9300 .
C12 C68 1.343(10) .
C12 C59 1.388(11) .
C12 H12A 0.9300 .
C13 C16 1.449(11) .
C13 C14 1.469(11) .
C13 H13A 0.9300 .
C14 C15 1.525(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.336(11) .
C16 C40 1.528(10) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C40 1.318(10) .
C17 C26 1.359(10) .
C17 H17A 0.9300 .
C18 C21 1.361(11) .
C18 C47 1.396(11) .
C18 H18A 0.9300 .
C19 C30 1.391(11) .
C19 C29 1.403(13) .
C19 H19A 0.9300 .
C20 C56 1.347(10) .
C20 H20A 0.9300 .
C21 C66 1.372(10) .
C21 H21A 0.9300 .
C22 C23 1.258(13) .
C22 C37 1.493(12) .
C23 H23A 0.9300 .
C24 C80 1.367(9) .
C24 C52 1.390(9) .
C24 H24A 0.9300 .
C25 C45 1.327(12) .
C25 C39 1.378(13) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C46 1.325(11) .
C27 C28 1.363(11) .
C27 H27A 0.9300 .
C28 C39 1.333(12) .
C29 C68 1.374(11) .
C29 H29A 0.9300 .
C30 C59 1.368(10) .
C30 C47 1.477(10) .
C31 H31A 0.9300 .
C32 C63 1.549(9) .
C32 Zn1 2.521(6) 3_455
C33 C36 1.462(14) .
C33 C45 1.478(10) .
C34 C35 1.361(9) .
C34 C79 1.380(9) .
C34 H34A 0.9300 .
C35 C67 1.400(9) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C38 C40 1.347(11) .
C38 C43 1.358(12) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C41 C48 1.351(9) .
C41 C71 1.370(9) .
C41 H41A 0.9300 .
C42 C71 1.392(9) .
C42 C44 1.408(10) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C44 C53 1.365(10) .
C44 H44A 0.9300 .
C45 C46 1.423(12) .
C46 H46A 0.9300 .
C47 C58 1.398(10) .
C48 C53 1.423(9) .
C48 H48A 0.9300 .
C49 C57 1.353(8) .
C49 C52 1.368(9) .
C49 C61 1.484(9) .
C50 C55 1.380(9) .
C50 C67 1.384(9) .
C50 H50A 0.9300 .
C51 C63 1.338(9) .
C51 C77 1.372(9) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C54 C92 1.380(9) .
C54 C87 1.380(9) .
C54 H54A 0.9300 .
C55 C79 1.381(8) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 C82 1.410(8) .
C57 H57A 0.9300 .
C58 C75 1.376(9) .
C58 H58A 0.9300 .
C59 H59A 0.9300 .
C60 C78 1.381(8) .
C60 C61 1.398(8) .
C60 H60A 0.9300 .
C61 C77 1.404(8) .
C62 C81 1.376(9) .
C62 C83 1.383(9) .
C62 H62A 0.9300 .
C63 C78 1.370(9) .
C64 C69 1.377(8) .
C64 C95 1.396(8) .
C64 H64A 0.9300 .
C65 C84 1.390(9) .
C65 C69 1.399(9) .
C66 C75 1.361(9) .
C66 C93 1.491(9) .
C67 C71 1.513(9) .
C69 H69A 0.9300 .
C70 C89 1.357(8) .
C70 C88 1.408(8) .
C70 H70A 0.9300 .
C72 C97 1.370(8) .
C72 C85 1.396(8) .
C72 H72A 0.9300 .
C73 C99 1.369(8) .
C73 C94 1.380(8) .
C73 H73A 0.9300 .
C74 C95 1.375(8) .
C74 C84 1.388(8) .
C74 H74A 0.9300 .
C75 H75A 0.9300 .
C76 C96 1.394(8) .
C76 C85 1.407(9) .
C76 H76A 0.9300 .
C77 H77A 0.9300 .
C78 H78A 0.9300 .
C79 C91 1.505(9) .
C80 C82 1.385(9) .
C81 C89 1.398(9) .
C82 H82A 0.9300 .
C83 C88 1.392(9) .
C83 H83A 0.9300 .
C84 H84A 0.9300 .
C85 C95 1.480(8) .
C86 C90 1.498(8) .
C87 C94 1.404(9) .
C87 H87A 0.9300 .
C88 C92 1.449(8) .
C89 H89A 0.9300 .
C90 C97 1.373(8) .
C90 C96 1.380(8) .
C92 C99 1.368(8) .
C94 C98 1.502(8) .
C96 H96A 0.9300 .
C97 H97A 0.9300 .
C99 H99A 0.9300 .
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
1 -0.006 -0.005 -0.006 17919.2 218.6
