#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:41:46 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350432.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_4350432
loop_
_publ_author_name
'Wu, Chuan-De'
'Zhang, Lin'
'Lin, Wenbin'
_publ_section_title
;
 1D and 2D homochiral metal-organic frameworks built from a new chiral
 elongated binaphthalene-derived bipyridine.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7278
_journal_page_last               7285
_journal_paper_doi               10.1021/ic060891x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C102 H128 Cl8 N12 O32 Zn2'
_chemical_formula_weight         2448.50
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.056(2)
_cell_angle_beta                 88.764(2)
_cell_angle_gamma                87.531(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1367(15)
_cell_length_b                   15.470(2)
_cell_length_c                   17.573(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      1.33
_cell_volume                     3002.2(8)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13611
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         12558
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1851P)²+10.5682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.3023
_reflns_number_gt                9554
_reflns_number_total             12558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060891xsi20060522_093831.cif
_cod_data_source_block           Compound_1
_cod_original_cell_volume        3002.2(7)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4350432
_refine_ls_r_factor_ref          0.1348
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.03392(11) -1.16235(8) 1.89229(7) 0.0467(5) Uani 1 1 d .
Zn2 Zn -1.21541(12) -2.17427(8) 2.34962(8) 0.0540(6) Uani 1 1 d .
Cl1 Cl -0.1604(4) -0.7932(4) 1.3670(3) 0.0963(16) Uani 1 1 d .
Cl2 Cl 0.2507(11) -0.2230(5) 1.3225(6) 0.214(6) Uani 1 1 d .
Cl3 Cl -0.5109(5) -2.0810(4) 1.9140(4) 0.118(2) Uani 1 1 d .
Cl4 Cl -1.0164(5) -1.5494(5) 1.4914(3) 0.112(2) Uani 1 1 d .
Cl5 Cl 0.7310(5) -0.8295(4) 0.6915(4) 0.1098(18) Uani 1 1 d .
Cl6 Cl 0.8578(5) 0.3340(4) 0.1038(3) 0.0830(14) Uani 1 1 d .
Cl7 Cl -1.4224(6) -2.1327(4) 2.2038(4) 0.1086(19) Uani 1 1 d .
Cl8 Cl -1.5033(10) -3.3207(11) 2.8131(7) 0.203(5) Uani 1 1 d .
O1 O 0.5047(11) -0.6494(10) 1.4700(9) 0.094(4) Uani 1 1 d .
O2 O 0.4984(8) -0.7153(7) 1.2929(7) 0.070(3) Uani 1 1 d .
O3 O -0.1578(15) -1.1698(12) 1.7911(10) 0.116(5) Uiso 1 1 d .
O4 O -0.1426(13) -1.0482(11) 1.9353(9) 0.100(5) Uani 1 1 d .
O5 O 0.1143(14) -1.1687(8) 1.9832(8) 0.088(4) Uani 1 1 d .
O6 O 0.0696(18) -1.2830(11) 1.8470(12) 0.134(7) Uani 1 1 d D
O7 O -0.9482(9) -1.6470(7) 1.8531(6) 0.071(3) Uani 1 1 d .
O8 O -0.5796(10) -1.6614(9) 1.8537(8) 0.082(4) Uani 1 1 d .
O9 O -1.378(2) -2.1944(13) 2.2652(13) 0.156(8) Uani 1 1 d .
O10 O -1.3079(13) -2.0605(10) 2.4041(9) 0.093(4) Uani 1 1 d .
O11 O -1.060(2) -2.1762(15) 2.4400(13) 0.171(9) Uani 1 1 d .
O12 O -1.140(2) -2.2982(13) 2.3033(13) 0.142(8) Uani 1 1 d .
O13 O 0.831(5) -0.757(4) 0.739(3) 0.27(3) Uiso 1 1 d .
O14 O 0.7448(18) -0.9073(15) 0.7449(14) 0.174(9) Uani 1 1 d .
O15 O 0.7983(15) -0.8267(17) 0.6240(11) 0.163(8) Uani 1 1 d .
O16 O 0.607(2) -0.8403(17) 0.6737(14) 0.172(8) Uiso 1 1 d .
O17 O 0.843(3) 0.403(2) 0.0456(18) 0.215(11) Uiso 1 1 d .
O18 O 0.795(2) 0.2637(15) 0.0894(18) 0.199(11) Uani 1 1 d .
O19 O 0.9793(15) 0.3050(14) 0.1150(13) 0.156(8) Uani 1 1 d .
O20 O 0.8179(15) 0.3634(15) 0.1715(8) 0.142(7) Uani 1 1 d .
O21 O 1.197(2) -0.016(2) 1.3077(17) 0.169(11) Uiso 1 1 d D
O22 O -1.313(2) -2.1204(19) 2.1509(16) 0.193(9) Uiso 1 1 d .
O23 O -1.523(2) -2.1646(14) 2.1674(17) 0.187(10) Uani 1 1 d .
O24 O -1.436(2) -2.0486(12) 2.2232(16) 0.171(9) Uani 1 1 d .
O25 O -1.614(3) -3.276(2) 2.832(2) 0.235(13) Uiso 1 1 d .
O26 O -1.422(3) -3.290(2) 2.8573(19) 0.213(11) Uiso 1 1 d .
O27 O -1.392(6) -3.362(4) 2.781(4) 0.17(3) Uiso 1 1 d .
O28 O -1.522(7) -3.401(6) 2.864(5) 0.25(4) Uiso 1 1 d .
O29 O 1.405(5) -0.089(4) 0.556(3) 0.16(2) Uiso 1 1 d .
O30 O 0.254(2) -1.5282(17) 2.1237(15) 0.176(8) Uiso 1 1 d D
H30B H 0.2931 -1.5761 2.1304 0.264 Uiso 1 1 calc R
N1 N 0.0722(14) -1.0613(13) 1.8074(8) 0.082(5) Uani 1 1 d .
N2 N 0.8586(15) -0.2569(9) 0.9737(10) 0.083(5) Uani 1 1 d .
N3 N -0.290(2) -1.1167(17) 1.7126(16) 0.141(8) Uiso 1 1 d .
N4 N -0.2670(14) -0.9429(12) 1.9775(11) 0.092(5) Uani 1 1 d .
N5 N 0.272(2) -1.2503(18) 2.0417(13) 0.141(9) Uani 1 1 d .
N6 N 0.078(4) -1.374(3) 1.750(3) 0.238(15) Uiso 1 1 d D
N7 N -1.1197(17) -2.0865(16) 2.2575(11) 0.116(7) Uani 1 1 d .
N10 N -1.4630(17) -1.9696(12) 2.4371(11) 0.103(6) Uani 1 1 d .
N11 N 1.2890(16) -0.2257(11) 0.6083(13) 0.110(6) Uani 1 1 d .
N12 N -1.119(2) -2.4396(15) 2.2871(16) 0.144(10) Uani 1 1 d .
N13 N 1.2697(16) 0.0730(17) 1.2004(13) 0.135(9) Uani 1 1 d D
C1 C 0.1855(17) -1.0828(13) 1.7882(10) 0.083(5) Uani 1 1 d .
H1A H 0.2273 -1.1342 1.8102 0.100 Uiso 1 1 calc R
C2 C 0.2377(15) -1.0210(11) 1.7315(9) 0.070(5) Uani 1 1 d .
H2A H 0.3188 -1.0332 1.7170 0.084 Uiso 1 1 calc R
C3 C 0.1849(15) -0.9473(11) 1.6960(9) 0.059(4) Uani 1 1 d .
C4 C 0.0659(13) -0.9371(11) 1.7231(11) 0.070(5) Uani 1 1 d .
H4A H 0.0185 -0.8888 1.7000 0.084 Uiso 1 1 calc R
C5 C 0.0145(15) -0.9905(13) 1.7793(12) 0.085(6) Uani 1 1 d .
H5A H -0.0635 -0.9765 1.7983 0.102 Uiso 1 1 calc R
C6 C 0.2369(15) -0.8912(10) 1.6393(10) 0.062(4) Uani 1 1 d .
H6A H 0.3222 -0.8910 1.6383 0.074 Uiso 1 1 calc R
C7 C 0.1788(14) -0.8355(12) 1.5840(9) 0.064(4) Uani 1 1 d .
H7A H 0.0935 -0.8353 1.5861 0.076 Uiso 1 1 calc R
C8 C 0.2322(12) -0.7760(9) 1.5219(8) 0.052(3) Uani 1 1 d .
C9 C 0.1628(12) -0.7502(10) 1.4547(8) 0.052(3) Uani 1 1 d .
C10 C 0.0430(14) -0.7800(11) 1.4446(11) 0.072(4) Uani 1 1 d .
H10D H 0.0045 -0.8168 1.4840 0.086 Uiso 1 1 calc R
C11 C -0.0135(13) -0.7535(10) 1.3765(10) 0.065(4) Uani 1 1 d .
C12 C 0.0342(14) -0.7032(11) 1.3143(9) 0.063(4) Uani 1 1 d .
H12A H -0.0096 -0.6880 1.2685 0.075 Uiso 1 1 calc R
C13 C 0.1521(14) -0.6754(11) 1.3222(9) 0.064(4) Uani 1 1 d .
H13A H 0.1886 -0.6417 1.2799 0.077 Uiso 1 1 calc R
C14 C 0.2174(12) -0.6953(10) 1.3899(9) 0.053(4) Uani 1 1 d .
C15 C 0.3289(14) -0.6653(11) 1.4009(10) 0.062(4) Uani 1 1 d .
C16 C 0.3896(13) -0.6870(11) 1.4673(8) 0.050(4) Uani 1 1 d .
C17 C 0.3408(13) -0.7473(11) 1.5271(9) 0.054(4) Uani 1 1 d .
H17A H 0.3873 -0.7667 1.5710 0.064 Uiso 1 1 calc R
C18 C 0.5777(14) -0.6820(12) 1.5355(9) 0.061(4) Uani 1 1 d .
H18A H 0.5901 -0.7461 1.5395 0.074 Uiso 1 1 calc R
H18B H 0.5400 -0.6662 1.5837 0.074 Uiso 1 1 calc R
C19 C 0.6909(16) -0.6385(18) 1.5192(13) 0.105(7) Uani 1 1 d .
H19A H 0.7470 -0.6568 1.5608 0.158 Uiso 1 1 calc R
H19B H 0.6760 -0.5753 1.5150 0.158 Uiso 1 1 calc R
H19C H 0.7256 -0.6544 1.4709 0.158 Uiso 1 1 calc R
C20 C 0.5874(17) -0.8513(14) 1.2551(13) 0.096(6) Uani 1 1 d .
H20A H 0.6447 -0.8729 1.2179 0.144 Uiso 1 1 calc R
H20B H 0.5083 -0.8746 1.2486 0.144 Uiso 1 1 calc R
H20C H 0.6153 -0.8703 1.3072 0.144 Uiso 1 1 calc R
C21 C 0.5777(16) -0.7484(10) 1.2414(9) 0.068(4) Uani 1 1 d .
H21A H 0.6581 -0.7250 1.2468 0.082 Uiso 1 1 calc R
H21B H 0.5505 -0.7294 1.1886 0.082 Uiso 1 1 calc R
C22 C 0.3867(13) -0.6007(10) 1.3377(9) 0.060(4) Uani 1 1 d .
C23 C 0.3540(15) -0.5110(11) 1.3332(10) 0.069(4) Uani 1 1 d .
C24 C 0.2654(18) -0.4802(14) 1.3785(10) 0.091(6) Uani 1 1 d .
H24A H 0.2232 -0.5205 1.4132 0.110 Uiso 1 1 calc R
C25 C 0.234(3) -0.3904(15) 1.3758(13) 0.122(9) Uani 1 1 d .
H25A H 0.1745 -0.3696 1.4094 0.146 Uiso 1 1 calc R
C26 C 0.295(3) -0.3327(15) 1.321(2) 0.165(16) Uani 1 1 d .
C27 C 0.374(2) -0.3564(13) 1.2822(12) 0.108(8) Uani 1 1 d .
H27A H 0.4116 -0.3128 1.2482 0.129 Uiso 1 1 calc R
C28 C 0.4211(16) -0.4479(10) 1.2810(9) 0.073(5) Uani 1 1 d .
C29 C 0.5141(14) -0.4796(11) 1.2372(10) 0.070(4) Uani 1 1 d .
C30 C 0.5406(14) -0.5644(11) 1.2383(9) 0.070(5) Uani 1 1 d .
H30A H 0.6026 -0.5837 1.2055 0.084 Uiso 1 1 calc R
C31 C 0.4746(12) -0.6287(9) 1.2898(8) 0.052(4) Uani 1 1 d .
C32 C 0.5824(17) -0.4225(12) 1.1847(10) 0.082(5) Uani 1 1 d .
H32A H 0.5829 -0.3640 1.1961 0.098 Uiso 1 1 calc R
C33 C 0.6456(14) -0.4381(12) 1.1221(12) 0.081(5) Uani 1 1 d .
H33A H 0.6449 -0.4961 1.1096 0.097 Uiso 1 1 calc R
C34 C 0.809(3) -0.3304(17) 0.9508(16) 0.128(9) Uani 1 1 d .
H34A H 0.8171 -0.3417 0.8989 0.153 Uiso 1 1 calc R
C35 C 0.749(3) -0.3862(18) 1.0024(16) 0.142(11) Uani 1 1 d .
H35A H 0.7279 -0.4396 0.9855 0.171 Uiso 1 1 calc R
C36 C 0.7182(17) -0.3756(12) 1.0684(11) 0.074(5) Uani 1 1 d .
C37 C 0.777(2) -0.3098(16) 1.0990(15) 0.117(9) Uani 1 1 d .
H37A H 0.7688 -0.3044 1.1521 0.141 Uiso 1 1 calc R
C38 C 0.850(3) -0.252(2) 1.0522(14) 0.126(9) Uani 1 1 d .
H38A H 0.8920 -0.2089 1.0741 0.151 Uiso 1 1 calc R
C39 C -0.244(2) -1.1402(17) 1.7746(16) 0.106(7) Uiso 1 1 d .
H39A H -0.2953 -1.1305 1.8169 0.127 Uiso 1 1 calc R
C40 C -0.417(4) -1.080(3) 1.679(3) 0.226(19) Uiso 1 1 d .
H40A H -0.4794 -1.0894 1.7194 0.339 Uiso 1 1 calc R
H40B H -0.4372 -1.1109 1.6359 0.339 Uiso 1 1 calc R
H40C H -0.4133 -1.0176 1.6619 0.339 Uiso 1 1 calc R
C41 C -0.162(6) -1.053(5) 1.675(4) 0.33(3) Uiso 1 1 d .
H41A H -0.0913 -1.0707 1.7063 0.489 Uiso 1 1 calc R
H41B H -0.1815 -0.9907 1.6774 0.489 Uiso 1 1 calc R
H41C H -0.1452 -1.0626 1.6219 0.489 Uiso 1 1 calc R
C42 C -0.216(2) -1.0266(18) 1.9769(14) 0.112(7) Uani 1 1 d .
H42A H -0.2451 -1.0704 2.0147 0.134 Uiso 1 1 calc R
C43 C -0.348(3) -0.916(2) 2.0329(15) 0.163(14) Uani 1 1 d .
H43A H -0.3642 -0.9663 2.0711 0.245 Uiso 1 1 calc R
H43B H -0.4226 -0.8939 2.0084 0.245 Uiso 1 1 calc R
H43C H -0.3124 -0.8707 2.0582 0.245 Uiso 1 1 calc R
C44 C -0.233(2) -0.8731(17) 1.9249(14) 0.115(8) Uani 1 1 d .
H44A H -0.1608 -0.8899 1.8968 0.172 Uiso 1 1 calc R
H44B H -0.2173 -0.8232 1.9521 0.172 Uiso 1 1 calc R
H44C H -0.2987 -0.8570 1.8886 0.172 Uiso 1 1 calc R
C45 C 0.215(2) -1.2084(11) 1.9857(15) 0.104(8) Uani 1 1 d .
H45A H 0.2558 -1.2070 1.9376 0.125 Uiso 1 1 calc R
C46 C 0.216(3) -1.263(3) 2.124(2) 0.173(12) Uiso 1 1 d .
H46A H 0.1377 -1.2311 2.1243 0.259 Uiso 1 1 calc R
H46B H 0.2693 -1.2412 2.1601 0.259 Uiso 1 1 calc R
H46C H 0.2040 -1.3253 2.1394 0.259 Uiso 1 1 calc R
C47 C 0.388(3) -1.289(2) 2.0347(18) 0.169(13) Uani 1 1 d .
H47A H 0.4279 -1.2623 1.9881 0.253 Uiso 1 1 calc R
H47B H 0.3814 -1.3518 2.0317 0.253 Uiso 1 1 calc R
H47C H 0.4354 -1.2812 2.0795 0.253 Uiso 1 1 calc R
C48 C 0.029(6) -1.306(5) 1.785(3) 0.143(4) Uiso 1 1 d D
H48A H -0.0389 -1.2749 1.7620 0.226 Uiso 1 1 calc R
C49 C 0.165(3) -1.419(3) 1.788(2) 0.168(13) Uiso 1 1 d D
H49A H 0.1722 -1.3992 1.8387 0.252 Uiso 1 1 calc R
H49B H 0.2415 -1.4115 1.7597 0.252 Uiso 1 1 calc R
H49C H 0.1471 -1.4813 1.7948 0.252 Uiso 1 1 calc R
C50 C 0.087(7) -1.395(5) 1.678(3) 0.34(4) Uiso 1 1 d D
H50A H 0.0205 -1.3656 1.6479 0.511 Uiso 1 1 calc R
H50B H 0.0820 -1.4581 1.6793 0.511 Uiso 1 1 calc R
H50C H 0.1635 -1.3762 1.6551 0.511 Uiso 1 1 calc R
C51 C -1.1305(16) -1.9954(11) 2.2575(11) 0.078(5) Uani 1 1 d .
H51A H -1.1658 -1.9710 2.3002 0.093 Uiso 1 1 calc R
C52 C -1.0900(14) -1.9430(10) 2.1959(9) 0.065(4) Uani 1 1 d .
H52A H -1.1061 -1.8821 2.1952 0.078 Uiso 1 1 calc R
C53 C -1.0274(15) -1.9705(10) 2.1340(9) 0.061(4) Uani 1 1 d .
C54 C -1.013(2) -2.0621(12) 2.1420(13) 0.106(8) Uani 1 1 d .
H54A H -0.9692 -2.0883 2.1031 0.128 Uiso 1 1 calc R
C55 C -1.0577(18) -2.1153(12) 2.2028(13) 0.096(7) Uani 1 1 d .
H55A H -1.0423 -2.1764 2.2047 0.115 Uiso 1 1 calc R
C56 C -0.9833(13) -1.9124(10) 2.0731(9) 0.061(4) Uani 1 1 d .
H56A H -0.9963 -1.8522 2.0780 0.074 Uiso 1 1 calc R
C57 C -0.9235(13) -1.9313(11) 2.0072(9) 0.064(4) Uani 1 1 d .
H57A H -0.9147 -1.9912 2.0002 0.077 Uiso 1 1 calc R
C58 C -0.8734(14) -1.8710(10) 1.9481(8) 0.060(4) Uani 1 1 d .
C59 C -0.7676(12) -1.8877(10) 1.9090(9) 0.058(4) Uani 1 1 d .
C60 C -0.6931(16) -1.9661(12) 1.9299(12) 0.081(5) Uani 1 1 d .
H60A H -0.7184 -2.0075 1.9708 0.097 Uiso 1 1 calc R
C61 C -0.5884(16) -1.9813(11) 1.8921(9) 0.069(5) Uani 1 1 d .
C62 C -0.5486(16) -1.9241(12) 1.8321(12) 0.078(5) Uani 1 1 d .
H62A H -0.4805 -1.9391 1.8021 0.093 Uiso 1 1 calc R
C63 C -0.6091(14) -1.8442(11) 1.8159(10) 0.069(4) Uani 1 1 d .
H63A H -0.5753 -1.8018 1.7789 0.083 Uiso 1 1 calc R
C64 C -0.7173(12) -1.8236(11) 1.8514(9) 0.059(4) Uani 1 1 d .
C65 C -0.7855(12) -1.7422(10) 1.8335(8) 0.054(4) Uani 1 1 d .
C66 C -0.8909(13) -1.7267(10) 1.8712(10) 0.067(4) Uani 1 1 d .
C67 C -0.9379(13) -1.7879(10) 1.9299(8) 0.058(4) Uani 1 1 d .
H67A H -1.0100 -1.7747 1.9567 0.070 Uiso 1 1 calc R
C68 C -1.0732(16) -1.6421(15) 1.8690(14) 0.102(7) Uani 1 1 d .
H68A H -1.0894 -1.6605 1.9241 0.123 Uiso 1 1 calc R
H68B H -1.1156 -1.6808 1.8386 0.123 Uiso 1 1 calc R
C69 C -1.118(2) -1.5435(15) 1.847(2) 0.156(14) Uani 1 1 d .
H69A H -1.2027 -1.5363 1.8624 0.234 Uiso 1 1 calc R
H69B H -1.1104 -1.5282 1.7911 0.234 Uiso 1 1 calc R
H69C H -1.0695 -1.5052 1.8728 0.234 Uiso 1 1 calc R
C70 C -0.428(3) -1.662(3) 1.949(2) 0.195(19) Uani 1 1 d .
H70A H -0.3493 -1.6412 1.9612 0.293 Uiso 1 1 calc R
H70B H -0.4252 -1.7260 1.9577 0.293 Uiso 1 1 calc R
H70C H -0.4899 -1.6389 1.9820 0.293 Uiso 1 1 calc R
C71 C -0.4575(18) -1.6301(14) 1.8602(14) 0.096(7) Uani 1 1 d .
H71A H -0.4564 -1.5658 1.8490 0.115 Uiso 1 1 calc R
H71B H -0.4000 -1.6568 1.8252 0.115 Uiso 1 1 calc R
C72 C -0.7351(13) -1.6756(10) 1.7713(8) 0.048(4) Uani 1 1 d .
C73 C -0.8007(13) -1.6485(10) 1.7036(10) 0.056(4) Uani 1 1 d .
C74 C -0.9159(15) -1.6789(12) 1.6864(12) 0.074(5) Uani 1 1 d .
H74A H -0.9499 -1.7222 1.7224 0.089 Uiso 1 1 calc R
C75 C -0.9775(14) -1.6520(12) 1.6253(10) 0.065(4) Uani 1 1 d .
H75A H -1.0530 -1.6765 1.6194 0.078 Uiso 1 1 calc R
C76 C -0.9375(14) -1.5888(12) 1.5684(12) 0.082(6) Uani 1 1 d .
C77 C -0.8235(16) -1.5536(12) 1.5776(10) 0.078(5) Uani 1 1 d .
H77A H -0.7934 -1.5099 1.5403 0.094 Uiso 1 1 calc R
C78 C -0.7528(14) -1.5857(11) 1.6459(10) 0.068(4) Uani 1 1 d .
C79 C -0.6401(13) -1.5488(12) 1.6580(11) 0.072(5) Uani 1 1 d .
C80 C -0.5788(15) -1.5756(12) 1.7296(12) 0.075(5) Uani 1 1 d .
H80A H -0.5042 -1.5519 1.7394 0.090 Uiso 1 1 calc R
C81 C -0.6312(16) -1.6368(13) 1.7838(11) 0.067(5) Uani 1 1 d .
C82 C -0.5874(15) -1.4900(13) 1.6002(16) 0.108(8) Uani 1 1 d .
H82A H -0.6219 -1.4849 1.5508 0.129 Uiso 1 1 calc R
C83 C -0.507(5) -1.448(5) 1.6074(19) 0.37(5) Uani 1 1 d .
H83A H -0.4657 -1.4566 1.6546 0.440 Uiso 1 1 calc R
N8 N -0.3206(19) -1.2641(11) 1.4301(16) 0.198(15) Uani 1 1 d G
C84 C -0.4016(19) -1.3201(15) 1.4053(12) 0.36(5) Uani 1 1 d G
H84A H -0.4108 -1.3227 1.3520 0.437 Uiso 1 1 calc R
C85 C -0.4692(19) -1.3724(15) 1.4584(14) 0.173(13) Uiso 1 1 d G
H85A H -0.5246 -1.4107 1.4414 0.208 Uiso 1 1 calc R
C86 C -0.456(3) -1.3686(18) 1.5364(13) 0.20(2) Uani 1 1 d G
C87 C -0.375(3) -1.313(2) 1.5612(13) 0.29(3) Uiso 1 1 d G
H87A H -0.3658 -1.3099 1.6145 0.345 Uiso 1 1 calc R
C88 C -0.307(3) -1.2603(17) 1.5081(17) 0.157(9) Uiso 1 1 d G
H88A H -0.2519 -1.2219 1.5250 0.168 Uiso 1 1 calc R
C92 C -1.413(2) -2.0397(16) 2.4082(15) 0.123(9) Uani 1 1 d .
H92A H -1.4667 -2.0772 2.3887 0.148 Uiso 1 1 calc R
C93 C -1.592(3) -1.947(3) 2.424(2) 0.211(19) Uani 1 1 d .
H93A H -1.6149 -1.8956 2.4495 0.317 Uiso 1 1 calc R
H93B H -1.6394 -1.9963 2.4462 0.317 Uiso 1 1 calc R
H93C H -1.6060 -1.9350 2.3693 0.317 Uiso 1 1 calc R
C94 C -1.394(2) -1.918(2) 2.4771(16) 0.130(9) Uani 1 1 d .
H94A H -1.3100 -1.9406 2.4773 0.195 Uiso 1 1 calc R
H94B H -1.4243 -1.9199 2.5299 0.195 Uiso 1 1 calc R
H94C H -1.3980 -1.8580 2.4522 0.195 Uiso 1 1 calc R
C98 C -1.165(2) -2.367(2) 2.3193(19) 0.130(10) Uani 1 1 d .
H98A H -1.2242 -2.3773 2.3589 0.156 Uiso 1 1 calc R
C99 C -1.182(3) -2.525(2) 2.328(2) 0.172(15) Uani 1 1 d .
H99A H -1.1518 -2.5764 2.3044 0.258 Uiso 1 1 calc R
H99B H -1.2694 -2.5184 2.3217 0.258 Uiso 1 1 calc R
H99C H -1.1637 -2.5333 2.3827 0.258 Uiso 1 1 calc R
C100 C -1.016(4) -2.440(3) 2.245(2) 0.180(14) Uiso 1 1 d .
H10A H -0.9955 -2.3804 2.2268 0.270 Uiso 1 1 calc R
H10B H -1.0269 -2.4725 2.2011 0.270 Uiso 1 1 calc R
H10C H -0.9511 -2.4688 2.2769 0.270 Uiso 1 1 calc R
C101 C 1.246(3) -0.0027(19) 1.2432(18) 0.20(2) Uani 1 1 d D
H10L H 1.2710 -0.0538 1.2211 0.239 Uiso 1 1 calc R
C102 C 1.225(2) 0.1532(18) 1.2341(19) 0.141(10) Uani 1 1 d .
H10M H 1.2423 0.2050 1.1985 0.212 Uiso 1 1 calc R
H10N H 1.2650 0.1561 1.2828 0.212 Uiso 1 1 calc R
H10O H 1.1378 0.1508 1.2433 0.212 Uiso 1 1 calc R
C103 C 1.339(2) 0.082(2) 1.1268(16) 0.132(9) Uani 1 1 d .
H10P H 1.3624 0.0236 1.1133 0.199 Uiso 1 1 calc R
H10Q H 1.4112 0.1142 1.1323 0.199 Uiso 1 1 calc R
H10R H 1.2890 0.1128 1.0863 0.199 Uiso 1 1 calc R
C104 C 1.247(4) -0.285(3) 0.542(3) 0.206(16) Uiso 1 1 d .
H10I H 1.2182 -0.2469 0.4969 0.309 Uiso 1 1 calc R
H10J H 1.1824 -0.3229 0.5624 0.309 Uiso 1 1 calc R
H10K H 1.3158 -0.3216 0.5267 0.309 Uiso 1 1 calc R
C105 C 1.169(4) -0.207(3) 0.647(3) 0.213(17) Uiso 1 1 d .
H10F H 1.1786 -0.1635 0.6822 0.320 Uiso 1 1 calc R
H10G H 1.1400 -0.2605 0.6749 0.320 Uiso 1 1 calc R
H10H H 1.1106 -0.1838 0.6075 0.320 Uiso 1 1 calc R
C106 C 1.355(5) -0.175(4) 0.536(4) 0.26(2) Uiso 1 1 d .
H10E H 1.3627 -0.1948 0.4866 0.313 Uiso 1 1 calc R
C107 C 0.177(5) -1.528(3) 2.063(3) 0.29(3) Uiso 1 1 d D
H10V H 0.1208 -1.5758 2.0770 0.346 Uiso 1 1 calc R
H10W H 0.2259 -1.5452 2.0188 0.346 Uiso 1 1 calc R
C108 C 0.099(3) -1.447(2) 2.0314(18) 0.142(9) Uiso 1 1 d D
H10S H 0.0601 -1.4583 1.9841 0.213 Uiso 1 1 calc R
H10T H 0.1494 -1.3970 2.0208 0.213 Uiso 1 1 calc R
H10U H 0.0367 -1.4354 2.0697 0.213 Uiso 1 1 calc R
O101 O -0.120(6) -1.339(4) 1.567(4) 0.23(2) Uiso 0.50 1 d P
O102 O -0.955(4) -2.060(3) 2.498(3) 0.168(16) Uiso 0.50 1 d P
O103 O -0.925(4) -2.081(3) 2.410(3) 0.153(13) Uiso 0.50 1 d P
O104 O -0.167(4) -1.401(3) 1.647(3) 0.165(14) Uiso 0.50 1 d P
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'
Cl Cl 0.1484 0.1585 '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
N2 Zn1 O3 93.7(7) 1_446 .
N2 Zn1 O4 89.5(6) 1_446 .
O3 Zn1 O4 93.7(6) . .
N2 Zn1 O5 89.3(6) 1_446 .
O3 Zn1 O5 170.3(6) . .
O4 Zn1 O5 95.6(5) . .
N2 Zn1 N1 178.2(7) 1_446 .
O3 Zn1 N1 85.5(6) . .
O4 Zn1 N1 89.0(6) . .
O5 Zn1 N1 91.8(5) . .
N2 Zn1 O6 88.9(6) 1_446 .
O3 Zn1 O6 84.3(7) . .
O4 Zn1 O6 177.3(7) . .
O5 Zn1 O6 86.5(7) . .
N1 Zn1 O6 92.6(6) . .
N8 Zn2 N7 174.0(9) 1_446 .
N8 Zn2 O12 85.2(8) 1_446 .
N7 Zn2 O12 92.6(7) . .
N8 Zn2 O10 88.1(7) 1_446 .
N7 Zn2 O10 94.0(6) . .
O12 Zn2 O10 173.1(7) . .
N8 Zn2 O11 91.1(8) 1_446 .
N7 Zn2 O11 94.6(8) . .
O12 Zn2 O11 93.1(9) . .
O10 Zn2 O11 88.4(8) . .
N8 Zn2 O9 81.8(9) 1_446 .
N7 Zn2 O9 92.4(8) . .
O12 Zn2 O9 81.7(9) . .
O10 Zn2 O9 96.0(7) . .
O11 Zn2 O9 171.5(7) . .
O15 Cl5 O16 108.3(14) . .
O15 Cl5 O14 116.8(14) . .
O16 Cl5 O14 96.6(14) . .
O15 Cl5 O13 95(2) . .
O16 Cl5 O13 142(2) . .
O14 Cl5 O13 99(2) . .
O18 Cl6 O20 110.4(17) . .
O18 Cl6 O17 111.1(18) . .
O20 Cl6 O17 107.5(16) . .
O18 Cl6 O19 107.5(14) . .
O20 Cl6 O19 106.6(11) . .
O17 Cl6 O19 113.7(16) . .
O24 Cl7 O23 115.9(14) . .
O24 Cl7 O9 113.3(15) . .
O23 Cl7 O9 111.6(15) . .
O24 Cl7 O22 98.8(15) . .
O23 Cl7 O22 113.2(15) . .
O9 Cl7 O22 102.6(15) . .
O26 Cl8 O25 104(2) . .
O26 Cl8 O27 81(2) . .
O25 Cl8 O27 171(3) . .
O26 Cl8 O28 95(3) . .
O25 Cl8 O28 97(3) . .
O27 Cl8 O28 90(4) . .
C16 O1 C18 115.9(14) . .
C31 O2 C21 120.9(12) . .
C39 O3 Zn1 134.2(19) . .
C42 O4 Zn1 146.7(19) . .
C45 O5 Zn1 129.8(16) . .
C48 O6 Zn1 115(3) . .
C66 O7 C68 116.4(14) . .
C81 O8 C71 114.2(16) . .
Cl7 O9 Zn2 126.4(11) . .
C92 O10 Zn2 129.7(16) . .
C98 O12 Zn2 129(2) . .
C5 N1 C1 124.1(16) . .
C5 N1 Zn1 117.6(11) . .
C1 N1 Zn1 118.2(15) . .
C38 N2 C34 114(2) . .
C38 N2 Zn1 122.5(16) . 1_664
C34 N2 Zn1 122.7(15) . 1_664
C39 N3 C40 139(3) . .
C39 N3 C41 94(3) . .
C40 N3 C41 114(3) . .
C42 N4 C44 122.5(18) . .
C42 N4 C43 126(2) . .
C44 N4 C43 112(2) . .
C45 N5 C47 124(2) . .
C45 N5 C46 121(2) . .
C47 N5 C46 115(2) . .
C49 N6 C50 106(5) . .
C49 N6 C48 115(5) . .
C50 N6 C48 136(5) . .
C55 N7 C51 117.2(19) . .
C55 N7 Zn2 123.2(17) . .
C51 N7 Zn2 119.6(11) . .
C92 N10 C94 120(2) . .
C92 N10 C93 119(2) . .
C94 N10 C93 121(2) . .
C105 N11 C106 131(3) . .
C105 N11 C104 101(3) . .
C106 N11 C104 81(3) . .
C100 N12 C98 124(3) . .
C100 N12 C99 125(3) . .
C98 N12 C99 109(3) . .
C101 N13 C103 125(2) . .
C101 N13 C102 115(2) . .
C103 N13 C102 120(3) . .
N1 C1 C2 113.7(18) . .
C3 C2 C1 127.4(17) . .
C2 C3 C6 125.6(16) . .
C2 C3 C4 110.3(15) . .
C6 C3 C4 124.1(16) . .
C5 C4 C3 124.7(16) . .
N1 C5 C4 119.5(15) . .
C3 C6 C7 127.0(16) . .
C6 C7 C8 128.1(14) . .
C17 C8 C9 120.4(13) . .
C17 C8 C7 121.5(14) . .
C9 C8 C7 118.2(12) . .
C8 C9 C10 123.4(13) . .
C8 C9 C14 119.0(12) . .
C10 C9 C14 117.5(13) . .
C11 C10 C9 118.3(16) . .
C10 C11 C12 126.3(15) . .
C10 C11 Cl1 116.3(14) . .
C12 C11 Cl1 117.4(12) . .
C11 C12 C13 116.3(14) . .
C12 C13 C14 122.9(14) . .
C15 C14 C13 124.3(15) . .
C15 C14 C9 117.0(13) . .
C13 C14 C9 118.7(13) . .
C16 C15 C14 122.3(14) . .
C16 C15 C22 117.9(15) . .
C14 C15 C22 119.7(14) . .
C15 C16 O1 115.5(14) . .
C15 C16 C17 120.1(14) . .
O1 C16 C17 124.3(14) . .
C8 C17 C16 120.7(14) . .
O1 C18 C19 103.4(15) . .
O2 C21 C20 111.3(14) . .
C31 C22 C23 119.7(15) . .
C31 C22 C15 120.7(13) . .
C23 C22 C15 119.4(14) . .
C24 C23 C22 121.8(17) . .
C24 C23 C28 118.5(16) . .
C22 C23 C28 119.6(14) . .
C23 C24 C25 122.3(19) . .
C24 C25 C26 117.3(17) . .
C27 C26 C25 122(2) . .
C27 C26 Cl2 123(2) . .
C25 C26 Cl2 113.9(16) . .
C26 C27 C28 127(2) . .
C29 C28 C23 118.1(14) . .
C29 C28 C27 129.1(17) . .
C23 C28 C27 112.8(15) . .
C30 C29 C28 122.3(15) . .
C30 C29 C32 116.3(14) . .
C28 C29 C32 121.3(15) . .
C29 C30 C31 120.5(13) . .
O2 C31 C22 117.9(12) . .
O2 C31 C30 122.5(12) . .
C22 C31 C30 119.6(13) . .
C33 C32 C29 130.3(18) . .
C32 C33 C36 128.6(17) . .
C35 C34 N2 120(2) . .
C36 C35 C34 128(3) . .
C35 C36 C37 115(2) . .
C35 C36 C33 125(2) . .
C37 C36 C33 118.5(17) . .
C36 C37 C38 121(2) . .
N2 C38 C37 120(2) . .
O3 C39 N3 133(3) . .
O4 C42 N4 127(3) . .
O5 C45 N5 131.3(19) . .
O6 C48 N6 124(5) . .
C52 C51 N7 119.2(16) . .
C51 C52 C53 125.6(15) . .
C52 C53 C56 122.8(14) . .
C52 C53 C54 110.9(15) . .
C56 C53 C54 126.3(16) . .
C55 C54 C53 123.5(16) . .
N7 C55 C54 123.0(19) . .
C57 C56 C53 128.5(14) . .
C56 C57 C58 127.5(14) . .
C59 C58 C57 123.6(14) . .
C59 C58 C67 119.3(14) . .
C57 C58 C67 117.1(13) . .
C58 C59 C64 121.9(14) . .
C58 C59 C60 121.6(15) . .
C64 C59 C60 116.0(13) . .
C61 C60 C59 121.4(17) . .
C60 C61 C62 121.6(19) . .
C60 C61 Cl3 118.9(14) . .
C62 C61 Cl3 119.1(13) . .
C61 C62 C63 118.9(17) . .
C62 C63 C64 122.6(17) . .
C63 C64 C65 124.1(15) . .
C63 C64 C59 118.7(15) . .
C65 C64 C59 117.2(12) . .
C66 C65 C64 120.6(14) . .
C66 C65 C72 121.9(14) . .
C64 C65 C72 117.6(13) . .
C65 C66 O7 117.2(15) . .
C65 C66 C67 122.3(14) . .
O7 C66 C67 120.4(13) . .
C66 C67 C58 118.6(12) . .
O7 C68 C69 107.3(15) . .
O8 C71 C70 102(2) . .
C81 C72 C73 119.9(15) . .
C81 C72 C65 119.4(14) . .
C73 C72 C65 120.5(12) . .
C72 C73 C74 125.5(16) . .
C72 C73 C78 120.0(13) . .
C74 C73 C78 114.5(16) . .
C75 C74 C73 125.3(19) . .
C74 C75 C76 122.8(17) . .
C75 C76 C77 117.9(18) . .
C75 C76 Cl4 124.2(13) . .
C77 C76 Cl4 117.9(15) . .
C76 C77 C78 119.2(16) . .
C79 C78 C73 119.4(15) . .
C79 C78 C77 120.2(16) . .
C73 C78 C77 120.2(15) . .
C82 C79 C78 120.6(18) . .
C82 C79 C80 120.7(17) . .
C78 C79 C80 118.6(15) . .
C81 C80 C79 119.0(16) . .
C72 C81 O8 115.9(17) . .
C72 C81 C80 122.9(17) . .
O8 C81 C80 121.2(17) . .
C83 C82 C79 126(4) . .
C82 C83 C86 124(4) . .
C84 N8 C88 120.0 . .
C84 N8 Zn2 122.5(13) . 1_664
C88 N8 Zn2 117.5(13) . 1_664
C85 C84 N8 120.0 . .
C84 C85 C86 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 C83 114.7(18) . .
C85 C86 C83 123.5(18) . .
C86 C87 C88 120.0 . .
C87 C88 N8 120.0 . .
O10 C92 N10 128(3) . .
O12 C98 N12 126(3) . .
O21 C101 N13 129(3) . .
O29 C106 N11 111(5) . .
O30 C107 C108 123(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.278(14) 1_446
Zn1 O3 2.291(18) .
Zn1 O4 2.292(15) .
Zn1 O5 2.313(15) .
Zn1 N1 2.363(15) .
Zn1 O6 2.362(18) .
Zn2 N8 2.213(16) 1_446
Zn2 N7 2.262(19) .
Zn2 O12 2.294(19) .
Zn2 O10 2.299(15) .
Zn2 O11 2.37(2) .
Zn2 O9 2.42(2) .
Cl1 C11 1.791(16) .
Cl2 C26 1.75(2) .
Cl3 C61 1.74(2) .
Cl4 C76 1.67(2) .
Cl5 O15 1.386(17) .
Cl5 O16 1.44(2) .
Cl5 O14 1.440(18) .
Cl5 O13 1.89(6) .
Cl6 O18 1.372(18) .
Cl6 O20 1.382(15) .
Cl6 O17 1.39(3) .
Cl6 O19 1.417(18) .
Cl7 O24 1.386(16) .
Cl7 O23 1.44(2) .
Cl7 O9 1.43(2) .
Cl7 O22 1.52(3) .
Cl8 O26 1.35(3) .
Cl8 O25 1.44(4) .
Cl8 O27 1.50(6) .
Cl8 O28 1.46(9) .
O1 C16 1.434(19) .
O1 C18 1.45(2) .
O2 C31 1.350(17) .
O2 C21 1.378(18) .
O3 C39 1.08(2) .
O4 C42 1.15(2) .
O5 C45 1.25(2) .
O6 C48 1.29(2) .
O7 C66 1.369(18) .
O7 C68 1.414(19) .
O8 C81 1.37(2) .
O8 C71 1.47(2) .
O10 C92 1.20(3) .
O12 C98 1.12(3) .
O21 C101 1.25(2) .
O29 C106 1.55(7) .
O30 C107 1.39(2) .
N1 C5 1.30(2) .
N1 C1 1.34(2) .
N2 C38 1.39(3) .
N2 C34 1.39(3) .
N2 Zn1 2.278(14) 1_664
N3 C39 1.22(3) .
N3 C40 1.60(5) .
N3 C41 1.83(7) .
N4 C42 1.39(3) .
N4 C44 1.39(3) .
N4 C43 1.40(3) .
N5 C45 1.28(3) .
N5 C47 1.41(3) .
N5 C46 1.56(4) .
N6 C49 1.325(19) .
N6 C50 1.34(2) .
N6 C48 1.36(2) .
N7 C55 1.28(2) .
N7 C51 1.41(3) .
N10 C92 1.35(3) .
N10 C94 1.39(3) .
N10 C93 1.47(4) .
N11 C105 1.52(4) .
N11 C106 1.60(6) .
N11 C104 1.66(4) .
N12 C100 1.35(4) .
N12 C98 1.39(3) .
N12 C99 1.61(4) .
N13 C101 1.345(18) .
N13 C103 1.49(3) .
N13 C102 1.50(3) .
C1 C2 1.43(2) .
C2 C3 1.35(2) .
C3 C6 1.37(2) .
C3 C4 1.41(2) .
C4 C5 1.34(2) .
C6 C7 1.37(2) .
C7 C8 1.47(2) .
C8 C17 1.31(2) .
C8 C9 1.43(2) .
C9 C10 1.45(2) .
C9 C14 1.47(2) .
C10 C11 1.37(2) .
C11 C12 1.37(2) .
C12 C13 1.41(2) .
C13 C14 1.40(2) .
C14 C15 1.37(2) .
C15 C16 1.36(2) .
C15 C22 1.55(2) .
C16 C17 1.43(2) .
C18 C19 1.46(3) .
C20 C21 1.58(3) .
C22 C31 1.37(2) .
C22 C23 1.41(2) .
C23 C24 1.36(2) .
C23 C28 1.47(2) .
C24 C25 1.41(3) .
C25 C26 1.41(3) .
C26 C27 1.17(3) .
C27 C28 1.49(3) .
C28 C29 1.39(2) .
C29 C30 1.33(2) .
C29 C32 1.43(2) .
C30 C31 1.47(2) .
C32 C33 1.33(2) .
C33 C36 1.52(2) .
C34 C35 1.36(3) .
C35 C36 1.23(3) .
C36 C37 1.40(3) .
C37 C38 1.41(3) .
C51 C52 1.35(2) .
C52 C53 1.38(2) .
C53 C56 1.41(2) .
C53 C54 1.41(2) .
C54 C55 1.37(3) .
C56 C57 1.38(2) .
C57 C58 1.43(2) .
C58 C59 1.38(2) .
C58 C67 1.45(2) .
C59 C64 1.45(2) .
C59 C60 1.45(2) .
C60 C61 1.36(2) .
C61 C62 1.37(2) .
C62 C63 1.38(2) .
C63 C64 1.39(2) .
C64 C65 1.45(2) .
C65 C66 1.36(2) .
C65 C72 1.525(19) .
C66 C67 1.42(2) .
C68 C69 1.59(3) .
C70 C71 1.62(4) .
C72 C81 1.36(2) .
C72 C73 1.42(2) .
C73 C74 1.44(2) .
C73 C78 1.43(2) .
C74 C75 1.30(2) .
C75 C76 1.39(3) .
C76 C77 1.42(3) .
C77 C78 1.47(2) .
C78 C79 1.43(2) .
C79 C82 1.41(3) .
C79 C80 1.45(3) .
C80 C81 1.40(3) .
C82 C83 1.15(4) .
C83 C86 1.74(6) .
N8 C84 1.3900 .
N8 C88 1.3900 .
N8 Zn2 2.213(16) 1_664
C84 C85 1.3900 .
C85 C86 1.3900 .
C86 C87 1.3900 .
C87 C88 1.3900 .
C107 C108 1.54(2) .
O101 O104 1.68(7) .
O102 O103 1.64(6) .
