#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335821.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_4335821
loop_
_publ_author_name
'Sergey A. Sapchenko'
'Denis G. Samsonenko'
'Danil N. Dybtsev'
'Vladimir P. Fedin'
_publ_section_title
;
 Hierarchical Guest Exchange and Step-by-Step Activation of a Biporous
 Coordination Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9702
_journal_page_last               9704
_journal_paper_doi               10.1021/ic400940w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural
'(Zn4 (C6 H12 N4)2 (C12 H6 O4)4) . 0.5(H2 O) . 6.5(C6 H6)'
_chemical_formula_sum            'C99 H88 N8 O16.5 Zn4'
_chemical_formula_weight         1915.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.330(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0746(3)
_cell_length_b                   31.4093(9)
_cell_length_c                   24.4887(7)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.88
_cell_measurement_theta_min      3.63
_cell_volume                     9230.8(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103539
_diffrn_reflns_theta_full        67.63
_diffrn_reflns_theta_max         67.63
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         16303
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+38.2600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                14445
_reflns_number_total             16303
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400940w_si_002_3.cif
_cod_data_source_block           1b_6C6H6
_cod_database_code               4335821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.59078(4) 0.263914(17) 0.21057(2) 0.01484(13) Uani 1 1 d . . .
Zn2 Zn 0.38733(4) 0.275541(17) 0.25825(2) 0.01506(13) Uani 1 1 d . . .
Zn3 Zn 0.30342(4) 0.356403(18) 0.57208(2) 0.01917(13) Uani 1 1 d . . .
Zn4 Zn 0.20144(4) 0.385368(19) 0.41712(2) 0.02316(14) Uani 1 1 d . . .
N11 N 0.7343(3) 0.25105(11) 0.17423(13) 0.0160(7) Uani 1 1 d . . .
N12 N 0.8224(3) 0.20165(11) 0.11482(13) 0.0167(7) Uani 1 1 d . . .
N13 N 0.8586(3) 0.27793(11) 0.10985(15) 0.0228(8) Uani 1 1 d . . .
N14 N 0.9342(3) 0.23738(11) 0.19044(14) 0.0204(7) Uani 1 1 d . . .
C11 C 0.7213(3) 0.21080(13) 0.14205(16) 0.0164(8) Uani 1 1 d . . .
H11A H 0.7074 0.1870 0.1669 0.020 Uiso 1 1 calc R . .
H11B H 0.6561 0.2132 0.1139 0.020 Uiso 1 1 calc R . .
C12 C 0.8335(3) 0.24635(14) 0.21631(16) 0.0177(8) Uani 1 1 d . . .
H12A H 0.8441 0.2729 0.2380 0.021 Uiso 1 1 calc R . .
H12B H 0.8201 0.2229 0.2418 0.021 Uiso 1 1 calc R . .
C13 C 0.7581(4) 0.28621(13) 0.13597(17) 0.0205(9) Uani 1 1 d . . .
H13A H 0.6941 0.2894 0.1073 0.025 Uiso 1 1 calc R . .
H13B H 0.7670 0.3133 0.1567 0.025 Uiso 1 1 calc R . .
C14 C 0.9192(3) 0.19819(13) 0.15895(17) 0.0198(9) Uani 1 1 d . . .
H14A H 0.9060 0.1744 0.1839 0.024 Uiso 1 1 calc R . .
H14B H 0.9880 0.1919 0.1419 0.024 Uiso 1 1 calc R . .
C15 C 0.8435(4) 0.23823(14) 0.07870(18) 0.0223(9) Uani 1 1 d . . .
H15A H 0.9111 0.2324 0.0604 0.027 Uiso 1 1 calc R . .
H15B H 0.7799 0.2414 0.0498 0.027 Uiso 1 1 calc R . .
C16 C 0.9529(4) 0.27271(15) 0.15309(19) 0.0250(10) Uani 1 1 d . . .
H16A H 1.0218 0.2673 0.1358 0.030 Uiso 1 1 calc R . .
H16B H 0.9634 0.2994 0.1745 0.030 Uiso 1 1 calc R . .
N21 N 0.2496(3) 0.28520(11) 0.29979(13) 0.0157(7) Uani 1 1 d . A .
N22 N 0.1719(3) 0.32968(11) 0.36779(13) 0.0170(7) Uani 1 1 d . A .
N23 N 0.1459(3) 0.25248(12) 0.36872(16) 0.0245(8) Uani 1 1 d . A .
N24 N 0.0485(3) 0.29519(12) 0.29499(15) 0.0215(8) Uani 1 1 d . A .
C21 C 0.2652(3) 0.32388(13) 0.33431(16) 0.0159(8) Uani 1 1 d . . .
H21A H 0.3358 0.3215 0.3588 0.019 Uiso 1 1 calc R A .
H21B H 0.2705 0.3491 0.3105 0.019 Uiso 1 1 calc R . .
C22 C 0.2381(3) 0.24750(14) 0.33630(18) 0.0226(9) Uani 1 1 d . . .
H22A H 0.2265 0.2215 0.3135 0.027 Uiso 1 1 calc R A .
H22B H 0.3079 0.2438 0.3611 0.027 Uiso 1 1 calc R . .
C23 C 0.1422(3) 0.28986(14) 0.26284(17) 0.0208(9) Uani 1 1 d . . .
H23A H 0.1471 0.3149 0.2386 0.025 Uiso 1 1 calc R A .
H23B H 0.1301 0.2643 0.2393 0.025 Uiso 1 1 calc R . .
C24 C 0.1632(3) 0.29070(14) 0.40205(18) 0.0229(9) Uani 1 1 d . . .
H24A H 0.2325 0.2875 0.4274 0.027 Uiso 1 1 calc R A .
H24B H 0.1005 0.2941 0.4245 0.027 Uiso 1 1 calc R . .
C25 C 0.0667(3) 0.33290(14) 0.32936(17) 0.0200(9) Uani 1 1 d . . .
H25A H 0.0027 0.3367 0.3510 0.024 Uiso 1 1 calc R A .
H25B H 0.0707 0.3583 0.3057 0.024 Uiso 1 1 calc R . .
C26 C 0.0429(4) 0.25777(15) 0.3306(2) 0.0267(10) Uani 1 1 d . . .
H26A H 0.0309 0.2320 0.3074 0.032 Uiso 1 1 calc R A .
H26B H -0.0215 0.2608 0.3520 0.032 Uiso 1 1 calc R . .
O11 O 0.4906(2) 0.26045(10) 0.32896(11) 0.0201(6) Uani 1 1 d . . .
O12 O 0.6503(2) 0.26837(10) 0.29110(11) 0.0204(6) Uani 1 1 d . . .
C101 C 0.5951(3) 0.26251(14) 0.33129(16) 0.0191(9) Uani 1 1 d . . .
C102 C 0.6616(3) 0.25820(14) 0.38656(17) 0.0216(9) Uani 1 1 d . . .
C103 C 0.6169(3) 0.23979(14) 0.42941(17) 0.0195(9) Uani 1 1 d . . .
H103 H 0.5418 0.2303 0.4247 0.023 Uiso 1 1 calc R . .
C104 C 0.6814(3) 0.23456(13) 0.48132(17) 0.0178(8) Uani 1 1 d . . .
C105 C 0.6383(3) 0.21520(14) 0.52670(17) 0.0219(9) Uani 1 1 d . . .
H105 H 0.5647 0.2041 0.5227 0.026 Uiso 1 1 calc R . .
C106 C 0.7021(3) 0.21229(14) 0.57640(17) 0.0217(9) Uani 1 1 d . . .
H106 H 0.6717 0.1996 0.6067 0.026 Uiso 1 1 calc R . .
C107 C 0.8126(3) 0.22786(13) 0.58327(16) 0.0177(8) Uani 1 1 d . . .
C108 C 0.8566(3) 0.24536(14) 0.53967(18) 0.0224(9) Uani 1 1 d . . .
H108 H 0.9318 0.2549 0.5441 0.027 Uiso 1 1 calc R . .
C109 C 0.7929(3) 0.24968(15) 0.48788(17) 0.0218(9) Uani 1 1 d . . .
C110 C 0.8359(4) 0.26944(19) 0.44281(19) 0.0351(12) Uani 1 1 d . . .
H110 H 0.9101 0.2799 0.4469 0.042 Uiso 1 1 calc R . .
C111 C 0.7723(4) 0.27367(18) 0.39341(19) 0.0345(12) Uani 1 1 d . . .
H111 H 0.8025 0.2870 0.3636 0.041 Uiso 1 1 calc R . .
C112 C 0.8791(3) 0.22627(13) 0.63860(17) 0.0189(9) Uani 1 1 d . . .
O13 O 0.9797(2) 0.23728(10) 0.64199(11) 0.0208(6) Uani 1 1 d . . .
O14 O 0.8276(2) 0.21436(10) 0.67817(11) 0.0226(7) Uani 1 1 d . . .
O21 O 0.3710(2) 0.21264(9) 0.24284(13) 0.0234(7) Uani 1 1 d . . .
O22 O 0.5467(2) 0.20184(10) 0.22423(12) 0.0238(7) Uani 1 1 d . . .
C201 C 0.4496(4) 0.18880(14) 0.23046(17) 0.0211(9) Uani 1 1 d . . .
C202 C 0.4232(4) 0.14280(14) 0.22091(17) 0.0217(9) Uani 1 1 d . . .
C203 C 0.3156(4) 0.12756(15) 0.2267(2) 0.0275(10) Uani 1 1 d . . .
H203 H 0.2617 0.1462 0.2391 0.033 Uiso 1 1 calc R . .
C204 C 0.2876(4) 0.08629(16) 0.2145(2) 0.0328(11) Uani 1 1 d . . .
H204 H 0.2144 0.0765 0.2183 0.039 Uiso 1 1 calc R . .
C205 C 0.3669(4) 0.05785(15) 0.1962(2) 0.0283(10) Uani 1 1 d . . .
C206 C 0.3403(4) 0.01531(15) 0.1806(2) 0.0332(11) Uani 1 1 d . . .
H206 H 0.2678 0.0047 0.1842 0.040 Uiso 1 1 calc R . .
C207 C 0.4172(4) -0.01080(15) 0.1604(2) 0.0332(11) Uani 1 1 d . . .
C208 C 0.5252(4) 0.00446(16) 0.1560(2) 0.0386(13) Uani 1 1 d . . .
H208 H 0.5788 -0.0138 0.1426 0.046 Uiso 1 1 calc R . .
C209 C 0.5542(4) 0.04511(16) 0.1705(2) 0.0342(11) Uani 1 1 d . . .
H209 H 0.6276 0.0549 0.1672 0.041 Uiso 1 1 calc R . .
C210 C 0.4758(4) 0.07291(15) 0.19067(19) 0.0258(10) Uani 1 1 d . . .
C211 C 0.5016(4) 0.11576(14) 0.20379(18) 0.0238(9) Uani 1 1 d . . .
H211 H 0.5746 0.1261 0.2007 0.029 Uiso 1 1 calc R . .
C212 C 0.3822(5) -0.05395(16) 0.1377(2) 0.0380(13) Uani 1 1 d . . .
O23 O 0.4486(4) -0.07579(13) 0.1148(2) 0.0687(15) Uani 1 1 d . . .
O24 O 0.2844(3) -0.06571(13) 0.13948(17) 0.0489(10) Uani 1 1 d . . .
O31 O 0.4542(2) 0.33416(9) 0.26226(12) 0.0214(6) Uani 1 1 d . . .
O32 O 0.5925(2) 0.32933(9) 0.20858(12) 0.0207(6) Uani 1 1 d . . .
C301 C 0.5335(3) 0.34947(13) 0.23921(16) 0.0192(9) Uani 1 1 d . . .
C302 C 0.5603(3) 0.39572(13) 0.25023(17) 0.0195(9) Uani 1 1 d . . .
C303 C 0.4993(3) 0.41826(14) 0.28449(17) 0.0199(9) Uani 1 1 d . . .
H303 H 0.4376 0.4051 0.2986 0.024 Uiso 1 1 calc R . .
C304 C 0.5272(3) 0.46080(13) 0.29917(18) 0.0208(9) Uani 1 1 d . . .
C305 C 0.4684(4) 0.48409(15) 0.33629(19) 0.0262(10) Uani 1 1 d . . .
H305 H 0.4050 0.4718 0.3499 0.031 Uiso 1 1 calc R . .
C306 C 0.5019(4) 0.52397(15) 0.3526(2) 0.0275(10) Uani 1 1 d . . .
H306 H 0.4629 0.5389 0.3783 0.033 Uiso 1 1 calc R . .
C307 C 0.5942(4) 0.54327(14) 0.33166(19) 0.0244(10) Uani 1 1 d . . .
C308 C 0.6491(4) 0.52254(14) 0.29369(19) 0.0254(10) Uani 1 1 d . . .
H308 H 0.7079 0.5365 0.2781 0.031 Uiso 1 1 calc R . .
C309 C 0.6194(4) 0.48019(14) 0.27705(18) 0.0235(9) Uani 1 1 d . . .
C310 C 0.6790(4) 0.45659(15) 0.2410(2) 0.0282(10) Uani 1 1 d . . .
H310 H 0.7394 0.4694 0.2254 0.034 Uiso 1 1 calc R . .
C311 C 0.6506(4) 0.41539(15) 0.22826(19) 0.0268(10) Uani 1 1 d . . .
H311 H 0.6922 0.3998 0.2043 0.032 Uiso 1 1 calc R . .
C312 C 0.6386(4) 0.58537(14) 0.3543(2) 0.0267(10) Uani 1 1 d . . .
O33 O 0.7110(3) 0.60510(10) 0.33258(15) 0.0314(8) Uani 1 1 d . . .
O34 O 0.5983(3) 0.59859(11) 0.39755(14) 0.0338(8) Uani 1 1 d . . .
O41 O 0.3642(2) 0.37704(12) 0.43176(13) 0.0338(8) Uani 1 1 d . A .
O42 O 0.3809(2) 0.33915(10) 0.50918(12) 0.0240(7) Uani 1 1 d . A .
C401 C 0.4209(4) 0.35972(15) 0.47153(18) 0.0251(10) Uani 1 1 d . . .
C402 C 0.5447(4) 0.36357(19) 0.4730(2) 0.0346(12) Uani 1 1 d . A .
C403 C 0.6122(4) 0.35409(17) 0.51925(19) 0.0309(11) Uani 1 1 d . . .
H403 H 0.5802 0.3445 0.5508 0.037 Uiso 1 1 calc R A .
C404 C 0.7303(4) 0.35822(18) 0.52158(19) 0.0321(11) Uani 1 1 d . A .
C405 C 0.8016(4) 0.34886(17) 0.56930(19) 0.0309(11) Uani 1 1 d . . .
H405 H 0.7710 0.3407 0.6019 0.037 Uiso 1 1 calc R A .
C406 C 0.9141(4) 0.35137(16) 0.56924(19) 0.0286(10) Uani 1 1 d . A .
H406 H 0.9618 0.3450 0.6017 0.034 Uiso 1 1 calc R . .
C407 C 0.9601(4) 0.36350(17) 0.5208(2) 0.0307(11) Uani 1 1 d . . .
C408 C 0.8925(4) 0.3736(2) 0.4744(2) 0.0485(16) Uani 1 1 d . A .
H408 H 0.9243 0.3822 0.4424 0.058 Uiso 1 1 calc R . .
C409 C 0.7750(4) 0.3714(2) 0.4734(2) 0.0468(16) Uani 1 1 d . . .
C410 C 0.7033(5) 0.3822(3) 0.4258(2) 0.069(2) Uani 1 1 d . A .
H410 H 0.7335 0.3927 0.3942 0.082 Uiso 1 1 calc R . .
C411 C 0.5911(4) 0.3776(3) 0.4251(2) 0.062(2) Uani 1 1 d . . .
H411 H 0.5435 0.3837 0.3926 0.074 Uiso 1 1 calc R A .
C412 C 1.0828(4) 0.36332(17) 0.52001(19) 0.0299(11) Uani 1 1 d . . .
O43 O 1.1418(2) 0.36070(11) 0.56480(13) 0.0287(7) Uani 1 1 d . . .
O44 O 1.1163(4) 0.3556(3) 0.47510(19) 0.031(2) Uani 0.695(19) 1 d P . .
O44' O 1.1326(9) 0.3855(6) 0.4787(4) 0.026(5) Uani 0.305(19) 1 d P . .
C11B C 0.2701(5) 0.45805(18) 0.8601(2) 0.0411(13) Uani 1 1 d . . .
H11C H 0.3359 0.4420 0.8575 0.049 Uiso 1 1 calc R . .
C12B C 0.1757(5) 0.45037(18) 0.8239(2) 0.0398(13) Uani 1 1 d . . .
H12C H 0.1767 0.4291 0.7964 0.048 Uiso 1 1 calc R . .
C13B C 0.0798(5) 0.47379(18) 0.8281(2) 0.0409(13) Uani 1 1 d . . .
H13C H 0.0153 0.4687 0.8030 0.049 Uiso 1 1 calc R . .
C14B C 0.0767(5) 0.50410(17) 0.8678(2) 0.0415(13) Uani 1 1 d . . .
H14C H 0.0103 0.5198 0.8706 0.050 Uiso 1 1 calc R . .
C15B C 0.1717(5) 0.51179(18) 0.9040(3) 0.0475(15) Uani 1 1 d . . .
H15C H 0.1701 0.5328 0.9319 0.057 Uiso 1 1 calc R . .
C16B C 0.2682(5) 0.48909(18) 0.8997(2) 0.0451(14) Uani 1 1 d . . .
H16C H 0.3333 0.4949 0.9240 0.054 Uiso 1 1 calc R . .
C21B C 0.6109(5) 0.51802(19) 0.9032(2) 0.0458(14) Uani 1 1 d . . .
H21C H 0.5640 0.5358 0.9221 0.055 Uiso 1 1 calc R . .
C22B C 0.5783(5) 0.50564(19) 0.8503(2) 0.0452(14) Uani 1 1 d . . .
H22C H 0.5087 0.5150 0.8325 0.054 Uiso 1 1 calc R . .
C23B C 0.6447(6) 0.4801(2) 0.8232(3) 0.0620(18) Uani 1 1 d . . .
H23C H 0.6213 0.4720 0.7864 0.074 Uiso 1 1 calc R . .
C24B C 0.7442(6) 0.4661(2) 0.8481(3) 0.0659(19) Uani 1 1 d . . .
H24C H 0.7897 0.4481 0.8288 0.079 Uiso 1 1 calc R . .
C25B C 0.7790(6) 0.4780(2) 0.9012(3) 0.067(2) Uani 1 1 d . . .
H25C H 0.8483 0.4681 0.9188 0.080 Uiso 1 1 calc R . .
C26B C 0.7123(6) 0.5046(2) 0.9289(3) 0.0583(18) Uani 1 1 d . . .
H26C H 0.7363 0.5134 0.9654 0.070 Uiso 1 1 calc R . .
C31B C 0.4925(5) 0.57947(19) 1.0190(2) 0.0451(14) Uani 1 1 d . . .
H31B H 0.4944 0.5616 1.0504 0.054 Uiso 1 1 calc R . .
C32B C 0.5872(5) 0.60001(19) 1.0080(2) 0.0469(14) Uani 1 1 d . . .
H32B H 0.6542 0.5962 1.0318 0.056 Uiso 1 1 calc R . .
C33B C 0.5867(6) 0.6260(2) 0.9634(3) 0.0556(17) Uani 1 1 d . . .
H33B H 0.6525 0.6405 0.9562 0.067 Uiso 1 1 calc R . .
C34B C 0.4884(7) 0.6308(2) 0.9286(3) 0.0638(19) Uani 1 1 d . . .
H34B H 0.4872 0.6484 0.8969 0.077 Uiso 1 1 calc R . .
C35B C 0.3936(6) 0.6103(2) 0.9398(3) 0.0575(17) Uani 1 1 d . . .
H35B H 0.3266 0.6140 0.9160 0.069 Uiso 1 1 calc R . .
C36B C 0.3942(5) 0.5843(2) 0.9853(2) 0.0501(15) Uani 1 1 d . . .
H36B H 0.3284 0.5700 0.9931 0.060 Uiso 1 1 calc R . .
C41B C 0.9664(6) 0.58549(18) 0.7789(2) 0.0481(15) Uani 1 1 d . . .
H41B H 1.0005 0.5768 0.7476 0.058 Uiso 1 1 calc R . .
C42B C 1.0276(6) 0.60762(18) 0.8205(3) 0.0497(15) Uani 1 1 d . . .
H42B H 1.1033 0.6145 0.8176 0.060 Uiso 1 1 calc R . .
C43B C 0.9790(6) 0.61980(19) 0.8664(3) 0.0578(18) Uani 1 1 d . . .
H43B H 1.0206 0.6356 0.8948 0.069 Uiso 1 1 calc R . .
C44B C 0.8705(7) 0.6091(2) 0.8709(3) 0.065(2) Uani 1 1 d . . .
H44B H 0.8374 0.6163 0.9031 0.078 Uiso 1 1 calc R . .
C45B C 0.8095(6) 0.5878(2) 0.8287(3) 0.066(2) Uani 1 1 d . . .
H45B H 0.7336 0.5811 0.8315 0.080 Uiso 1 1 calc R . .
C46B C 0.8573(6) 0.5761(2) 0.7826(3) 0.0548(16) Uani 1 1 d . . .
H46B H 0.8146 0.5616 0.7534 0.066 Uiso 1 1 calc R . .
C51B C 0.1438(7) 0.8595(2) 0.7093(3) 0.0592(18) Uani 1 1 d . . .
H51B H 0.1958 0.8643 0.7407 0.071 Uiso 1 1 calc R . .
C52B C 0.0377(7) 0.8733(2) 0.7089(3) 0.0640(19) Uani 1 1 d . . .
H52B H 0.0154 0.8876 0.7400 0.077 Uiso 1 1 calc R . .
C53B C -0.0381(8) 0.8666(2) 0.6633(4) 0.081(3) Uani 1 1 d . . .
H53B H -0.1125 0.8766 0.6624 0.097 Uiso 1 1 calc R . .
C54B C -0.0035(10) 0.8450(3) 0.6189(4) 0.088(3) Uani 1 1 d U . .
H54B H -0.0557 0.8393 0.5878 0.105 Uiso 1 1 calc R . .
C55B C 0.1018(10) 0.8319(3) 0.6190(3) 0.084(3) Uani 1 1 d U . .
H55B H 0.1245 0.8180 0.5875 0.100 Uiso 1 1 calc R . .
C56B C 0.1774(8) 0.8384(2) 0.6644(3) 0.068(2) Uani 1 1 d . . .
H56B H 0.2519 0.8286 0.6649 0.082 Uiso 1 1 calc R . .
C61B C -0.0970(6) 0.3471(2) 0.8822(3) 0.0542(16) Uani 1 1 d . . .
H61B H -0.1221 0.3324 0.8493 0.065 Uiso 1 1 calc R . .
C62B C -0.1529(6) 0.3424(2) 0.9271(3) 0.0575(17) Uani 1 1 d . . .
H62B H -0.2163 0.3243 0.9256 0.069 Uiso 1 1 calc R . .
C63B C -0.1172(6) 0.3639(2) 0.9749(3) 0.0642(19) Uani 1 1 d . . .
H63B H -0.1564 0.3611 1.0062 0.077 Uiso 1 1 calc R . .
C64B C -0.0234(7) 0.3898(2) 0.9769(3) 0.0616(19) Uani 1 1 d . . .
H64B H 0.0021 0.4046 1.0096 0.074 Uiso 1 1 calc R . .
C65B C 0.0324(6) 0.3937(2) 0.9311(3) 0.0598(18) Uani 1 1 d . . .
H65B H 0.0971 0.4110 0.9323 0.072 Uiso 1 1 calc R . .
C66B C -0.0060(6) 0.3725(2) 0.8837(3) 0.0547(16) Uani 1 1 d . . .
H66B H 0.0314 0.3757 0.8518 0.066 Uiso 1 1 calc R . .
O1M O 0.2359(7) 0.4323(3) 0.4894(3) 0.052(2) Uani 0.50 1 d P A 1
C71B C 0.3090(17) 0.4744(5) 0.5141(6) 0.086(6) Uani 0.50 1 d P B 2
H71B H 0.3490 0.4491 0.5247 0.103 Uiso 0.50 1 calc PR B 2
C72B C 0.2211(12) 0.4837(5) 0.5415(6) 0.071(4) Uani 0.50 1 d PU B 2
H72B H 0.2149 0.4728 0.5772 0.085 Uiso 0.50 1 calc PR B 2
C73B C 0.1426(15) 0.5091(7) 0.5156(7) 0.093(6) Uani 0.50 1 d P B 2
H73B H 0.0719 0.5117 0.5289 0.111 Uiso 0.50 1 calc PR B 2
C74B C 0.1657(11) 0.5314(4) 0.4695(5) 0.048(3) Uani 0.50 1 d P B 2
H74B H 0.1108 0.5495 0.4509 0.057 Uiso 0.50 1 calc PR B 2
C75B C 0.2661(11) 0.5274(5) 0.4510(5) 0.060(4) Uani 0.50 1 d P B 2
H75B H 0.2849 0.5452 0.4221 0.072 Uiso 0.50 1 calc PR B 2
C76B C 0.3448(14) 0.4967(7) 0.4745(6) 0.083(5) Uani 0.50 1 d P B 2
H76B H 0.4163 0.4929 0.4624 0.099 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
N11 Zn1 Zn2 175.80(10) . . ?
O12 Zn1 Zn2 79.78(8) . . ?
O12 Zn1 N11 101.96(12) . . yes
O12 Zn1 O13 159.48(12) . 4_565 yes
O12 Zn1 O22 88.72(12) . . yes
O12 Zn1 O32 87.17(12) . . yes
O13 Zn1 Zn2 79.71(8) 4_565 . ?
O13 Zn1 N11 98.53(12) 4_565 . yes
O13 Zn1 O22 87.58(12) 4_565 . yes
O13 Zn1 O32 90.36(12) 4_565 . yes
O22 Zn1 Zn2 78.77(9) . . ?
O22 Zn1 N11 97.39(13) . . yes
O32 Zn1 Zn2 83.86(8) . . ?
O32 Zn1 N11 100.01(13) . . yes
O32 Zn1 O22 162.59(12) . . yes
N21 Zn2 Zn1 174.44(9) . . ?
N21 Zn2 O11 93.73(12) . . yes
O11 Zn2 Zn1 81.20(8) . . ?
O14 Zn2 Zn1 81.70(8) 4_565 . ?
O14 Zn2 N21 103.44(12) 4_565 . yes
O14 Zn2 O11 162.77(12) 4_565 . yes
O21 Zn2 Zn1 82.48(9) . . ?
O21 Zn2 N21 99.71(13) . . yes
O21 Zn2 O11 88.27(12) . . yes
O21 Zn2 O14 87.45(12) . 4_565 yes
O31 Zn2 Zn1 77.19(9) . . ?
O31 Zn2 N21 100.49(13) . . yes
O31 Zn2 O11 88.12(12) . . yes
O31 Zn2 O14 90.12(12) . 4_565 yes
O31 Zn2 O21 159.66(12) . . yes
O34 Zn3 N12 114.36(14) 3_666 4_566 yes
O34 Zn3 O42 100.21(14) 3_666 . yes
O34 Zn3 O43 123.36(15) 3_666 1_455 yes
O42 Zn3 N12 96.65(13) . 4_566 yes
O43 Zn3 N12 99.16(13) 1_455 4_566 yes
O43 Zn3 O42 120.48(13) 1_455 . yes
N22 Zn4 C212 106.88(15) . 2 ?
N22 Zn4 O23 99.77(16) . 2 yes
N22 Zn4 O1M 164.5(2) . . yes
O23 Zn4 C212 29.77(17) 2 2 ?
O23 Zn4 O1M 89.5(3) 2 . yes
O24 Zn4 N22 104.36(15) 2 . yes
O24 Zn4 C212 30.01(17) 2 2 yes
O24 Zn4 O23 59.51(15) 2 2 yes
O24 Zn4 O1M 91.1(2) 2 . yes
O41 Zn4 N22 95.47(14) . . yes
O41 Zn4 C212 122.49(17) . 2 ?
O41 Zn4 O23 151.74(15) . 2 yes
O41 Zn4 O24 93.74(15) . 2 yes
O41 Zn4 O44 112.09(16) . 1_455 yes
O41 Zn4 O1M 81.6(3) . . yes
O44 Zn4 N22 87.3(3) 1_455 . yes
O44 Zn4 C212 121.0(2) 1_455 2 ?
O44 Zn4 O23 92.37(18) 1_455 2 yes
O44 Zn4 O24 150.7(2) 1_455 2 yes
O44 Zn4 O1M 79.8(3) 1_455 . yes
O44' Zn4 N22 114.4(6) 1_455 . yes
O44' Zn4 C212 104.7(5) 1_455 2 ?
O44' Zn4 O23 82.1(4) 1_455 2 yes
O44' Zn4 O24 129.3(6) 1_455 2 yes
O44' Zn4 O41 113.0(3) 1_455 . yes
O44' Zn4 O44 27.7(5) 1_455 1_455 yes
O44' Zn4 O1M 54.3(6) 1_455 . yes
O1M Zn4 C212 87.3(3) . 2 ?
C11 N11 Zn1 110.4(2) . . ?
C11 N11 C12 108.1(3) . . ?
C11 N11 C13 108.2(3) . . ?
C12 N11 Zn1 111.5(2) . . ?
C13 N11 Zn1 110.6(2) . . ?
C13 N11 C12 108.0(3) . . ?
C11 N12 Zn3 110.0(2) . 4_665 ?
C11 N12 C14 107.7(3) . . ?
C11 N12 C15 108.7(3) . . ?
C14 N12 Zn3 109.1(2) . 4_665 ?
C15 N12 Zn3 112.9(2) . 4_665 ?
C15 N12 C14 108.2(3) . . ?
C13 N13 C15 108.6(3) . . ?
C13 N13 C16 108.6(3) . . ?
C15 N13 C16 108.8(3) . . ?
C12 N14 C16 108.4(3) . . ?
C14 N14 C12 109.4(3) . . ?
C14 N14 C16 109.1(3) . . ?
N11 C11 H11A 109.4 . . ?
N11 C11 H11B 109.4 . . ?
N12 C11 N11 111.0(3) . . ?
N12 C11 H11A 109.4 . . ?
N12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 H12A 109.4 . . ?
N11 C12 H12B 109.4 . . ?
N14 C12 N11 111.2(3) . . ?
N14 C12 H12A 109.4 . . ?
N14 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N11 C13 H13A 109.3 . . ?
N11 C13 H13B 109.3 . . ?
N13 C13 N11 111.7(3) . . ?
N13 C13 H13A 109.3 . . ?
N13 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N12 C14 H14A 109.4 . . ?
N12 C14 H14B 109.4 . . ?
N14 C14 N12 111.2(3) . . ?
N14 C14 H14A 109.4 . . ?
N14 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N12 C15 H15A 109.3 . . ?
N12 C15 H15B 109.3 . . ?
N13 C15 N12 111.6(3) . . ?
N13 C15 H15A 109.3 . . ?
N13 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N13 C16 H16A 109.3 . . ?
N13 C16 H16B 109.3 . . ?
N14 C16 N13 111.8(3) . . ?
N14 C16 H16A 109.3 . . ?
N14 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C21 N21 Zn2 110.1(2) . . ?
C21 N21 C22 108.8(3) . . ?
C21 N21 C23 108.1(3) . . ?
C22 N21 Zn2 108.1(2) . . ?
C22 N21 C23 107.7(3) . . ?
C23 N21 Zn2 113.9(2) . . ?
C21 N22 Zn4 109.0(2) . . ?
C21 N22 C24 108.4(3) . . ?
C21 N22 C25 107.8(3) . . ?
C24 N22 Zn4 111.8(2) . . ?
C24 N22 C25 107.5(3) . . ?
C25 N22 Zn4 112.2(3) . . ?
C22 N23 C24 109.0(3) . . ?
C22 N23 C26 108.0(3) . . ?
C24 N23 C26 108.7(3) . . ?
C23 N24 C26 108.5(3) . . ?
C25 N24 C23 109.2(3) . . ?
C25 N24 C26 108.8(3) . . ?
N21 C21 H21A 109.4 . . ?
N21 C21 H21B 109.4 . . ?
N22 C21 N21 111.2(3) . . ?
N22 C21 H21A 109.4 . . ?
N22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N21 C22 H22A 109.3 . . ?
N21 C22 H22B 109.3 . . ?
N23 C22 N21 111.7(3) . . ?
N23 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
N24 C23 N21 110.8(3) . . ?
N24 C23 H23A 109.5 . . ?
N24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N22 C24 H24A 109.2 . . ?
N22 C24 H24B 109.2 . . ?
N23 C24 N22 112.1(3) . . ?
N23 C24 H24A 109.2 . . ?
N23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N22 C25 H25A 109.3 . . ?
N22 C25 H25B 109.3 . . ?
N24 C25 N22 111.8(3) . . ?
N24 C25 H25A 109.3 . . ?
N24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
N23 C26 H26A 109.2 . . ?
N23 C26 H26B 109.2 . . ?
N24 C26 N23 112.0(3) . . ?
N24 C26 H26A 109.2 . . ?
N24 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C101 O11 Zn2 122.3(3) . . ?
C101 O12 Zn1 126.0(3) . . ?
O11 C101 O12 125.9(4) . . ?
O11 C101 C102 118.0(4) . . ?
O12 C101 C102 116.1(4) . . ?
C103 C102 C101 121.1(4) . . ?
C103 C102 C111 120.3(4) . . ?
C111 C102 C101 118.7(4) . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.9(4) . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 122.5(4) . . ?
C105 C104 C109 118.8(4) . . ?
C109 C104 C103 118.7(4) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.4(4) . . ?
C106 C105 H105 119.8 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 120.9(4) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 C112 120.1(4) . . ?
C108 C107 C106 119.5(4) . . ?
C108 C107 C112 120.4(4) . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C109 121.4(4) . . ?
C109 C108 H108 119.3 . . ?
C108 C109 C104 118.9(4) . . ?
C110 C109 C104 118.9(4) . . ?
C110 C109 C108 122.1(4) . . ?
C109 C110 H110 119.5 . . ?
C111 C110 C109 121.0(4) . . ?
C111 C110 H110 119.5 . . ?
C102 C111 H111 119.9 . . ?
C110 C111 C102 120.2(4) . . ?
C110 C111 H111 119.9 . . ?
O13 C112 C107 117.9(4) . . ?
O13 C112 O14 125.7(4) . . ?
O14 C112 C107 116.3(4) . . ?
C112 O13 Zn1 126.5(3) . 4_666 ?
C112 O14 Zn2 122.7(3) . 4_666 ?
C201 O21 Zn2 124.1(3) . . ?
C201 O22 Zn1 125.8(3) . . ?
O21 C201 C202 117.1(4) . . ?
O22 C201 O21 124.3(4) . . ?
O22 C201 C202 118.6(4) . . ?
C203 C202 C201 119.9(4) . . ?
C211 C202 C201 120.3(4) . . ?
C211 C202 C203 119.8(4) . . ?
C202 C203 H203 119.7 . . ?
C204 C203 C202 120.7(4) . . ?
C204 C203 H203 119.7 . . ?
C203 C204 H204 119.7 . . ?
C203 C204 C205 120.6(4) . . ?
C205 C204 H204 119.7 . . ?
C206 C205 C204 122.6(4) . . ?
C206 C205 C210 118.3(4) . . ?
C210 C205 C204 119.0(4) . . ?
C205 C206 H206 119.4 . . ?
C207 C206 C205 121.2(5) . . ?
C207 C206 H206 119.4 . . ?
C206 C207 C208 119.7(5) . . ?
C206 C207 C212 119.8(5) . . ?
C208 C207 C212 120.2(5) . . ?
C207 C208 H208 119.5 . . ?
C209 C208 C207 120.9(5) . . ?
C209 C208 H208 119.5 . . ?
C208 C209 H209 119.8 . . ?
C208 C209 C210 120.5(5) . . ?
C210 C209 H209 119.8 . . ?
C209 C210 C205 119.4(4) . . ?
C211 C210 C205 118.7(4) . . ?
C211 C210 C209 121.8(4) . . ?
C202 C211 C210 121.1(4) . . ?
C202 C211 H211 119.4 . . ?
C210 C211 H211 119.4 . . ?
C207 C212 Zn4 166.1(4) . 2_545 ?
O23 C212 Zn4 64.7(3) . 2_545 ?
O23 C212 C207 119.8(5) . . ?
O23 C212 O24 121.1(5) . . ?
O24 C212 Zn4 57.2(3) . 2_545 ?
O24 C212 C207 118.9(5) . . ?
C212 O23 Zn4 85.5(4) . 2_545 ?
C212 O24 Zn4 92.8(3) . 2_545 ?
C301 O31 Zn2 130.5(3) . . ?
C301 O32 Zn1 118.7(3) . . ?
O31 C301 O32 125.6(4) . . ?
O31 C301 C302 116.6(4) . . ?
O32 C301 C302 117.8(4) . . ?
C303 C302 C301 119.2(4) . . ?
C303 C302 C311 119.8(4) . . ?
C311 C302 C301 121.0(4) . . ?
C302 C303 H303 119.5 . . ?
C302 C303 C304 120.9(4) . . ?
C304 C303 H303 119.5 . . ?
C303 C304 C305 121.9(4) . . ?
C303 C304 C309 118.7(4) . . ?
C305 C304 C309 119.4(4) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 C304 120.6(4) . . ?
C306 C305 H305 119.7 . . ?
C305 C306 H306 119.7 . . ?
C305 C306 C307 120.5(4) . . ?
C307 C306 H306 119.7 . . ?
C306 C307 C312 120.3(4) . . ?
C308 C307 C306 120.3(4) . . ?
C308 C307 C312 119.3(4) . . ?
C307 C308 H308 119.5 . . ?
C307 C308 C309 120.9(4) . . ?
C309 C308 H308 119.5 . . ?
C308 C309 C304 118.2(4) . . ?
C310 C309 C304 119.1(4) . . ?
C310 C309 C308 122.7(4) . . ?
C309 C310 H310 119.7 . . ?
C311 C310 C309 120.6(4) . . ?
C311 C310 H310 119.7 . . ?
C302 C311 H311 119.6 . . ?
C310 C311 C302 120.9(4) . . ?
C310 C311 H311 119.6 . . ?
O33 C312 C307 121.3(4) . . ?
O33 C312 O34 122.8(4) . . ?
O34 C312 C307 115.8(4) . . ?
C312 O34 Zn3 106.3(3) . 3_666 ?
C401 O41 Zn4 130.3(3) . . ?
C401 O42 Zn3 133.1(3) . . ?
O41 C401 O42 124.8(4) . . ?
O41 C401 C402 116.3(4) . . ?
O42 C401 C402 118.9(4) . . ?
C403 C402 C401 120.7(4) . . ?
C403 C402 C411 120.1(4) . . ?
C411 C402 C401 119.2(4) . . ?
C402 C403 H403 119.3 . . ?
C402 C403 C404 121.3(4) . . ?
C404 C403 H403 119.3 . . ?
C405 C404 C403 122.2(4) . . ?
C405 C404 C409 120.1(4) . . ?
C409 C404 C403 117.7(4) . . ?
C404 C405 H405 119.8 . . ?
C406 C405 C404 120.5(4) . . ?
C406 C405 H405 119.8 . . ?
C405 C406 H406 120.0 . . ?
C405 C406 C407 120.0(4) . . ?
C407 C406 H406 120.0 . . ?
C406 C407 C412 119.6(4) . . ?
C408 C407 C406 120.4(4) . . ?
C408 C407 C412 119.9(5) . . ?
C407 C408 H408 119.6 . . ?
C407 C408 C409 120.7(5) . . ?
C409 C408 H408 119.6 . . ?
C404 C409 C408 118.2(5) . . ?
C404 C409 C410 120.3(5) . . ?
C410 C409 C408 121.6(5) . . ?
C409 C410 H410 119.9 . . ?
C411 C410 C409 120.1(5) . . ?
C411 C410 H410 119.9 . . ?
C402 C411 H411 119.8 . . ?
C410 C411 C402 120.3(5) . . ?
C410 C411 H411 119.8 . . ?
O43 C412 C407 117.7(4) . . ?
O43 C412 O44' 114.5(6) . . ?
O44 C412 C407 115.9(5) . . ?
O44 C412 O43 124.0(5) . . ?
O44 C412 O44' 41.8(5) . . ?
O44' C412 C407 120.7(6) . . ?
C412 O43 Zn3 123.9(3) . 1_655 ?
C412 O44 Zn4 139.4(7) . 1_655 ?
O44' O44 Zn4 60.6(7) . 1_655 ?
O44' O44 C412 79.1(9) . . ?
C412 O44' Zn4 150.3(14) . 1_655 ?
O44 O44' Zn4 91.7(10) . 1_655 ?
O44 O44' C412 59.1(9) . . ?
C12B C11B H11C 120.1 . . ?
C16B C11B H11C 120.1 . . ?
C16B C11B C12B 119.8(5) . . ?
C11B C12B H12C 120.1 . . ?
C11B C12B C13B 119.8(5) . . ?
C13B C12B H12C 120.1 . . ?
C12B C13B H13C 119.6 . . ?
C14B C13B C12B 120.8(5) . . ?
C14B C13B H13C 119.6 . . ?
C13B C14B H14C 120.3 . . ?
C13B C14B C15B 119.4(5) . . ?
C15B C14B H14C 120.3 . . ?
C14B C15B H15C 119.9 . . ?
C16B C15B C14B 120.3(6) . . ?
C16B C15B H15C 119.9 . . ?
C11B C16B C15B 120.0(5) . . ?
C11B C16B H16C 120.0 . . ?
C15B C16B H16C 120.0 . . ?
C22B C21B H21C 120.2 . . ?
C22B C21B C26B 119.6(6) . . ?
C26B C21B H21C 120.2 . . ?
C21B C22B H22C 119.8 . . ?
C23B C22B C21B 120.5(6) . . ?
C23B C22B H22C 119.8 . . ?
C22B C23B H23C 119.6 . . ?
C22B C23B C24B 120.8(7) . . ?
C24B C23B H23C 119.6 . . ?
C23B C24B H24C 120.0 . . ?
C23B C24B C25B 119.9(7) . . ?
C25B C24B H24C 120.0 . . ?
C24B C25B H25C 120.2 . . ?
C24B C25B C26B 119.6(6) . . ?
C26B C25B H25C 120.2 . . ?
C21B C26B C25B 119.6(6) . . ?
C21B C26B H26C 120.2 . . ?
C25B C26B H26C 120.2 . . ?
C32B C31B H31B 119.5 . . ?
C32B C31B C36B 121.0(6) . . ?
C36B C31B H31B 119.5 . . ?
C31B C32B H32B 119.6 . . ?
C33B C32B C31B 120.7(6) . . ?
C33B C32B H32B 119.6 . . ?
C32B C33B H33B 120.5 . . ?
C32B C33B C34B 119.1(6) . . ?
C34B C33B H33B 120.5 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B C33B 120.1(6) . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B H35B 119.7 . . ?
C34B C35B C36B 120.7(6) . . ?
C36B C35B H35B 119.7 . . ?
C31B C36B C35B 118.5(6) . . ?
C31B C36B H36B 120.8 . . ?
C35B C36B H36B 120.8 . . ?
C42B C41B H41B 119.9 . . ?
C46B C41B H41B 119.9 . . ?
C46B C41B C42B 120.2(6) . . ?
C41B C42B H42B 119.9 . . ?
C43B C42B C41B 120.1(6) . . ?
C43B C42B H42B 119.9 . . ?
C42B C43B H43B 120.2 . . ?
C44B C43B C42B 119.6(6) . . ?
C44B C43B H43B 120.2 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 119.9(7) . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B H45B 119.7 . . ?
C44B C45B C46B 120.5(7) . . ?
C46B C45B H45B 119.7 . . ?
C41B C46B C45B 119.6(6) . . ?
C41B C46B H46B 120.2 . . ?
C45B C46B H46B 120.2 . . ?
C52B C51B H51B 119.7 . . ?
C52B C51B C56B 120.6(7) . . ?
C56B C51B H51B 119.7 . . ?
C51B C52B H52B 120.0 . . ?
C51B C52B C53B 120.1(8) . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 120.7 . . ?
C52B C53B C54B 118.6(9) . . ?
C54B C53B H53B 120.7 . . ?
C53B C54B H54B 119.3 . . ?
C55B C54B C53B 121.3(9) . . ?
C55B C54B H54B 119.3 . . ?
C54B C55B H55B 120.0 . . ?
C54B C55B C56B 120.0(9) . . ?
C56B C55B H55B 120.0 . . ?
C51B C56B H56B 120.4 . . ?
C55B C56B C51B 119.3(9) . . ?
C55B C56B H56B 120.4 . . ?
C62B C61B H61B 119.5 . . ?
C66B C61B H61B 119.5 . . ?
C66B C61B C62B 121.0(6) . . ?
C61B C62B H62B 120.1 . . ?
C61B C62B C63B 119.8(7) . . ?
C63B C62B H62B 120.1 . . ?
C62B C63B H63B 120.2 . . ?
C62B C63B C64B 119.6(7) . . ?
C64B C63B H63B 120.2 . . ?
C63B C64B H64B 120.2 . . ?
C65B C64B C63B 119.6(6) . . ?
C65B C64B H64B 120.2 . . ?
C64B C65B H65B 120.1 . . ?
C66B C65B C64B 119.7(6) . . ?
C66B C65B H65B 120.1 . . ?
C61B C66B C65B 120.3(7) . . ?
C61B C66B H66B 119.8 . . ?
C65B C66B H66B 119.8 . . ?
C72B C71B H71B 116.8 . . ?
C76B C71B H71B 116.8 . . ?
C76B C71B C72B 126.4(17) . . ?
C71B C72B H72B 121.7 . . ?
C73B C72B C71B 116.6(14) . . ?
C73B C72B H72B 121.7 . . ?
C72B C73B H73B 120.3 . . ?
C72B C73B C74B 119.4(14) . . ?
C74B C73B H73B 120.3 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B C73B 119.9(13) . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 119.6 . . ?
C74B C75B C76B 120.7(13) . . ?
C76B C75B H75B 119.6 . . ?
C71B C76B C75B 113.6(16) . . ?
C71B C76B H76B 123.2 . . ?
C75B C76B H76B 123.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 2.8572(7) . ?
Zn1 N11 2.074(3) . yes
Zn1 O12 2.028(3) . yes
Zn1 O13 2.030(3) 4_565 yes
Zn1 O22 2.058(3) . yes
Zn1 O32 2.055(3) . yes
Zn2 N21 2.065(3) . yes
Zn2 O11 2.074(3) . yes
Zn2 O14 2.038(3) 4_565 yes
Zn2 O21 2.017(3) . yes
Zn2 O31 2.008(3) . yes
Zn3 N12 2.102(3) 4_566 yes
Zn3 O34 1.940(3) 3_666 yes
Zn3 O42 1.965(3) . yes
Zn3 O43 1.945(3) 1_455 yes
Zn4 N22 2.133(3) . yes
Zn4 C212 2.482(6) 2 ?
Zn4 O23 2.251(5) 2 yes
Zn4 O24 2.089(4) 2 yes
Zn4 O41 1.976(3) . yes
Zn4 O44 2.066(6) 1_455 yes
Zn4 O44' 1.801(10) 1_455 yes
Zn4 O1M 2.305(7) . yes
N11 C11 1.489(5) . ?
N11 C12 1.499(5) . ?
N11 C13 1.496(5) . ?
N12 Zn3 2.102(3) 4_665 ?
N12 C11 1.482(5) . ?
N12 C14 1.506(5) . ?
N12 C15 1.489(5) . ?
N13 C13 1.457(6) . ?
N13 C15 1.463(5) . ?
N13 C16 1.475(6) . ?
N14 C12 1.459(5) . ?
N14 C14 1.453(5) . ?
N14 C16 1.471(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N21 C21 1.480(5) . ?
N21 C22 1.499(5) . ?
N21 C23 1.504(5) . ?
N22 C21 1.476(5) . ?
N22 C24 1.494(5) . ?
N22 C25 1.498(5) . ?
N23 C22 1.446(6) . ?
N23 C24 1.454(6) . ?
N23 C26 1.480(5) . ?
N24 C23 1.458(6) . ?
N24 C25 1.456(5) . ?
N24 C26 1.469(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O11 C101 1.258(5) . ?
O12 C101 1.262(5) . ?
C101 C102 1.501(5) . ?
C102 C103 1.360(6) . ?
C102 C111 1.415(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.425(6) . ?
C104 C105 1.415(6) . ?
C104 C109 1.420(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.370(6) . ?
C106 H106 0.9500 . ?
C106 C107 1.413(6) . ?
C107 C108 1.360(6) . ?
C107 C112 1.498(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.416(6) . ?
C109 C110 1.413(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.366(6) . ?
C111 H111 0.9500 . ?
C112 O13 1.257(5) . ?
C112 O14 1.264(5) . ?
O13 Zn1 2.031(3) 4_666 ?
O14 Zn2 2.038(3) 4_666 ?
O21 C201 1.272(5) . ?
O22 C201 1.267(5) . ?
C201 C202 1.493(6) . ?
C202 C203 1.406(6) . ?
C202 C211 1.372(6) . ?
C203 H203 0.9500 . ?
C203 C204 1.364(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.417(7) . ?
C205 C206 1.417(7) . ?
C205 C210 1.417(6) . ?
C206 H206 0.9500 . ?
C206 C207 1.372(7) . ?
C207 C208 1.405(7) . ?
C207 C212 1.507(7) . ?
C208 H208 0.9500 . ?
C208 C209 1.361(7) . ?
C209 H209 0.9500 . ?
C209 C210 1.416(7) . ?
C210 C211 1.411(6) . ?
C211 H211 0.9500 . ?
C212 Zn4 2.482(6) 2_545 ?
C212 O23 1.236(7) . ?
C212 O24 1.243(7) . ?
O23 Zn4 2.251(5) 2_545 ?
O24 Zn4 2.089(4) 2_545 ?
O31 C301 1.260(5) . ?
O32 C301 1.260(5) . ?
C301 C302 1.506(6) . ?
C302 C303 1.372(6) . ?
C302 C311 1.410(6) . ?
C303 H303 0.9500 . ?
C303 C304 1.415(6) . ?
C304 C305 1.417(6) . ?
C304 C309 1.426(6) . ?
C305 H305 0.9500 . ?
C305 C306 1.363(6) . ?
C306 H306 0.9500 . ?
C306 C307 1.414(6) . ?
C307 C308 1.365(7) . ?
C307 C312 1.509(6) . ?
C308 H308 0.9500 . ?
C308 C309 1.425(6) . ?
C309 C310 1.409(6) . ?
C310 H310 0.9500 . ?
C310 C311 1.366(7) . ?
C311 H311 0.9500 . ?
C312 O33 1.239(6) . ?
C312 O34 1.283(6) . ?
O34 Zn3 1.941(3) 3_666 ?
O41 C401 1.251(5) . ?
O42 C401 1.264(6) . ?
C401 C402 1.497(6) . ?
C402 C403 1.353(6) . ?
C402 C411 1.424(7) . ?
C403 H403 0.9500 . ?
C403 C404 1.428(7) . ?
C404 C405 1.404(6) . ?
C404 C409 1.412(7) . ?
C405 H405 0.9500 . ?
C405 C406 1.361(7) . ?
C406 H406 0.9500 . ?
C406 C407 1.417(7) . ?
C407 C408 1.361(7) . ?
C407 C412 1.483(6) . ?
C408 H408 0.9500 . ?
C408 C409 1.418(7) . ?
C409 C410 1.414(7) . ?
C410 H410 0.9500 . ?
C410 C411 1.360(8) . ?
C411 H411 0.9500 . ?
C412 O43 1.243(5) . ?
C412 O44 1.237(7) . ?
C412 O44' 1.416(15) . ?
O43 Zn3 1.945(3) 1_655 ?
O44 Zn4 2.066(6) 1_655 ?
O44 O44' 0.962(14) . ?
O44' Zn4 1.801(10) 1_655 ?
C11B H11C 0.9500 . ?
C11B C12B 1.385(8) . ?
C11B C16B 1.377(8) . ?
C12B H12C 0.9500 . ?
C12B C13B 1.385(8) . ?
C13B H13C 0.9500 . ?
C13B C14B 1.363(8) . ?
C14B H14C 0.9500 . ?
C14B C15B 1.392(8) . ?
C15B H15C 0.9500 . ?
C15B C16B 1.380(8) . ?
C16B H16C 0.9500 . ?
C21B H21C 0.9500 . ?
C21B C22B 1.367(8) . ?
C21B C26B 1.380(9) . ?
C22B H22C 0.9500 . ?
C22B C23B 1.359(9) . ?
C23B H23C 0.9500 . ?
C23B C24B 1.359(10) . ?
C24B H24C 0.9500 . ?
C24B C25B 1.374(11) . ?
C25B H25C 0.9500 . ?
C25B C26B 1.388(10) . ?
C26B H26C 0.9500 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.366(8) . ?
C31B C36B 1.376(8) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.362(9) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.392(10) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.368(10) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.382(9) . ?
C36B H36B 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C42B 1.379(9) . ?
C41B C46B 1.363(9) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.377(9) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.369(10) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.374(10) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.374(10) . ?
C46B H46B 0.9500 . ?
C51B H51B 0.9500 . ?
C51B C52B 1.351(10) . ?
C51B C56B 1.381(10) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.379(11) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.383(13) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.337(13) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.374(12) . ?
C56B H56B 0.9500 . ?
C61B H61B 0.9500 . ?
C61B C62B 1.361(9) . ?
C61B C66B 1.354(9) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.378(10) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.390(10) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.375(10) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.374(9) . ?
C66B H66B 0.9500 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.35(2) . ?
C71B C76B 1.311(19) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.34(2) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.38(2) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.346(18) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.43(2) . ?
C76B H76B 0.9500 . ?
