#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:37:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178818 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/72/4107226.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_4107226
loop_
_publ_author_name
'Natalia B. Shustova'
'Brian D. McCarthy'
'Mircea Dincă'
_publ_section_title
;
 Turn-On Fluorescence in Tetraphenylethylene-Based Metal-Organic
 Frameworks: An Alternative to Aggregation-Induced Emission
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20126
_journal_page_last               20129
_journal_paper_doi               10.1021/ja209327q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C30 H20 O10 Zn2, 4(C5 H11 N O)'
_chemical_formula_sum            'C50 H64 N4 O14 Zn2'
_chemical_formula_weight         1075.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.003(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7007(16)
_cell_length_b                   17.152(2)
_cell_length_c                   21.461(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.69
_cell_volume                     5043.2(11)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_data_collection       'APEX2 v2010.7.0 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86022
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         14130
_refine_ls_number_restraints     919
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0428
_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)+(0.0400P)²+8.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                10471
_reflns_number_total             14130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209327q_si_002.cif
_cod_data_source_block           x11065
_cod_database_code               4107226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O7 O 1.1402(2) 0.69682(17) 0.42112(14) 0.0211(6) Uani 1 1 d U . .
Zn1 Zn 1.24314(2) 0.83637(2) 0.857581(18) 0.01130(8) Uani 1 1 d U . .
O8 O 1.1409(2) 0.82732(16) 0.42329(13) 0.0179(6) Uani 1 1 d U . .
Zn2 Zn 1.24454(2) 0.66178(2) 0.855422(18) 0.01157(8) Uani 1 1 d U . .
C1 C 0.7441(3) 0.7528(2) 0.63807(12) 0.0130(6) Uani 1 1 d U . .
C11 C 0.8375(3) 0.7542(2) 0.6740(2) 0.0153(8) Uani 1 1 d U . .
C12 C 0.9006(3) 0.6905(2) 0.67431(18) 0.0182(7) Uani 1 1 d U . .
H12 H 0.8842 0.6452 0.6510 0.022 Uiso 1 1 calc R . .
C13 C 0.9865(3) 0.6919(2) 0.70805(18) 0.0180(7) Uani 1 1 d U . .
H13 H 1.0278 0.6474 0.7088 0.022 Uiso 1 1 calc R . .
C14 C 1.0120(3) 0.7584(2) 0.7407(2) 0.0149(8) Uani 1 1 d U . .
C15 C 0.9508(3) 0.8230(2) 0.7403(2) 0.0211(8) Uani 1 1 d U . .
H15 H 0.9693 0.8692 0.7616 0.025 Uiso 1 1 calc R . .
C16 C 0.8624(3) 0.8199(2) 0.70848(19) 0.0193(7) Uani 1 1 d U . .
H16 H 0.8187 0.8628 0.7104 0.023 Uiso 1 1 calc R . .
C17 C 1.1052(3) 0.7605(2) 0.7787(2) 0.0168(8) Uani 1 1 d U . .
O1 O 1.1360(2) 0.82720(17) 0.79354(14) 0.0209(6) Uani 1 1 d U . .
O2 O 1.1422(2) 0.69642(18) 0.79258(14) 0.0204(6) Uani 1 1 d U . .
C21 C 0.6530(3) 0.75143(19) 0.6756(2) 0.0135(8) Uani 1 1 d U . .
C22 C 0.6337(3) 0.6872(2) 0.71384(18) 0.0181(7) Uani 1 1 d U . .
H22 H 0.6804 0.6466 0.7177 0.022 Uiso 1 1 calc R . .
C23 C 0.5464(3) 0.6829(2) 0.74613(19) 0.0182(7) Uani 1 1 d U . .
H23 H 0.5327 0.6382 0.7708 0.022 Uiso 1 1 calc R . .
C24 C 0.4784(3) 0.7431(2) 0.7430(2) 0.0165(8) Uani 1 1 d U . .
C25 C 0.5002(3) 0.8087(2) 0.70706(18) 0.0188(7) Uani 1 1 d U . .
H25 H 0.4561 0.8514 0.7062 0.023 Uiso 1 1 calc R . .
C26 C 0.5862(3) 0.8120(2) 0.67246(18) 0.0177(7) Uani 1 1 d U . .
H26 H 0.5991 0.8559 0.6467 0.021 Uiso 1 1 calc R . .
C27 C 0.3846(3) 0.7392(2) 0.7789(2) 0.0159(8) Uani 1 1 d U . .
O3 O 0.3461(2) 0.80278(17) 0.79461(14) 0.0203(6) Uani 1 1 d U . .
O4 O 0.3535(2) 0.67222(17) 0.79210(14) 0.0204(6) Uani 1 1 d U . .
C2 C 0.7436(3) 0.7534(2) 0.57544(13) 0.0136(7) Uani 1 1 d U . .
C31 C 0.6508(3) 0.74970(19) 0.5394(2) 0.0135(8) Uani 1 1 d U . .
C32 C 0.5884(3) 0.6869(2) 0.54562(19) 0.0235(9) Uani 1 1 d U . .
H32 H 0.6048 0.6455 0.5731 0.028 Uiso 1 1 calc R . .
C33 C 0.5022(3) 0.6839(2) 0.51215(19) 0.0223(8) Uani 1 1 d U . .
H33 H 0.4606 0.6399 0.5161 0.027 Uiso 1 1 calc R . .
C34 C 0.4763(3) 0.7441(2) 0.4731(2) 0.0154(8) Uani 1 1 d U . .
C35 C 0.5387(3) 0.8066(2) 0.4661(2) 0.0238(9) Uani 1 1 d U . .
H35 H 0.5213 0.8485 0.4394 0.029 Uiso 1 1 calc R . .
C36 C 0.6269(3) 0.8086(2) 0.49794(19) 0.0222(8) Uani 1 1 d U . .
H36 H 0.6710 0.8506 0.4913 0.027 Uiso 1 1 calc R . .
C37 C 0.3840(3) 0.7421(2) 0.4363(2) 0.0146(8) Uani 1 1 d U . .
O5 O 0.3474(2) 0.67569(16) 0.42493(14) 0.0187(6) Uani 1 1 d U . .
O6 O 0.3491(2) 0.80600(16) 0.41840(14) 0.0197(6) Uani 1 1 d U . .
C41 C 0.8360(3) 0.7566(2) 0.5391(2) 0.0119(8) Uani 1 1 d U . .
C42 C 0.8716(3) 0.6900(2) 0.50922(19) 0.0202(8) Uani 1 1 d U . .
H42 H 0.8352 0.6429 0.5106 0.024 Uiso 1 1 calc R . .
C43 C 0.9587(3) 0.6921(2) 0.47795(19) 0.0196(8) Uani 1 1 d U . .
H43 H 0.9826 0.6458 0.4591 0.024 Uiso 1 1 calc R . .
C44 C 1.0127(3) 0.7600(2) 0.4730(2) 0.0134(8) Uani 1 1 d U . .
C45 C 0.9771(3) 0.8270(2) 0.50172(17) 0.0182(7) Uani 1 1 d U . .
H45 H 1.0131 0.8742 0.4991 0.022 Uiso 1 1 calc R . .
C46 C 0.8892(3) 0.8253(2) 0.53424(18) 0.0202(8) Uani 1 1 d U . .
H46 H 0.8654 0.8716 0.5533 0.024 Uiso 1 1 calc R . .
C47 C 1.1054(3) 0.7617(2) 0.4366(2) 0.0155(8) Uani 1 1 d U . .
O9 O 1.2442(2) 0.95185(14) 0.86133(12) 0.0204(5) Uani 1 1 d DU . .
H9A H 1.226(3) 0.973(2) 0.8941(12) 0.031 Uiso 1 1 d D . .
H9B H 1.241(4) 0.977(2) 0.8292(12) 0.031 Uiso 1 1 d D . .
O10 O 1.24179(19) 0.54546(14) 0.85735(13) 0.0209(5) Uani 1 1 d DU . .
H10A H 1.262(3) 0.525(2) 0.8905(12) 0.031 Uiso 1 1 d D . .
H10B H 1.255(4) 0.516(2) 0.8256(13) 0.031 Uiso 1 1 d D . .
N1S N 0.1123(2) 0.0570(2) 0.67892(16) 0.0283(7) Uani 1 1 d DU . .
C1S C 0.1369(3) 0.0247(2) 0.73289(19) 0.0270(8) Uani 1 1 d DU . .
H1S H 0.0878 -0.0033 0.7547 0.032 Uiso 1 1 calc R . .
O1S O 0.2194(2) 0.02821(16) 0.75706(14) 0.0294(6) Uani 1 1 d DU . .
C2S C 0.1881(3) 0.0978(2) 0.6414(2) 0.0331(8) Uani 1 1 d DU . .
H2S1 H 0.1797 0.0842 0.5969 0.040 Uiso 1 1 calc R . .
H2S2 H 0.2536 0.0798 0.6546 0.040 Uiso 1 1 calc R . .
C3S C 0.1823(4) 0.1851(2) 0.6487(2) 0.0390(10) Uani 1 1 d DU . .
H3S1 H 0.1161 0.2028 0.6387 0.059 Uiso 1 1 calc R . .
H3S2 H 0.2290 0.2100 0.6204 0.059 Uiso 1 1 calc R . .
H3S3 H 0.1981 0.1993 0.6918 0.059 Uiso 1 1 calc R . .
C4S C 0.0130(3) 0.0521(3) 0.6556(2) 0.0358(10) Uani 1 1 d DU . .
H4S1 H -0.0073 0.1043 0.6405 0.043 Uiso 1 1 calc R . .
H4S2 H -0.0309 0.0375 0.6903 0.043 Uiso 1 1 calc R . .
C5S C 0.0008(3) -0.0055(3) 0.6038(3) 0.0406(11) Uani 1 1 d DU . .
H5S1 H 0.0500 0.0043 0.5716 0.061 Uiso 1 1 calc R . .
H5S2 H -0.0646 0.0000 0.5857 0.061 Uiso 1 1 calc R . .
H5S3 H 0.0088 -0.0584 0.6202 0.061 Uiso 1 1 calc R . .
N1T N 0.1563(3) 0.9177(2) 0.05627(17) 0.0341(8) Uani 1 1 d DU . .
C1T C 0.1970(3) 0.9441(2) 0.00390(19) 0.0304(9) Uani 1 1 d DU . .
H1T H 0.2571 0.9215 -0.0088 0.037 Uiso 1 1 calc R . .
O1T O 0.1622(3) 0.99561(18) -0.02912(14) 0.0360(8) Uani 1 1 d DU . .
C2T C 0.0608(4) 0.9458(3) 0.0769(2) 0.0443(12) Uani 1 1 d DU . .
H2T1 H 0.0229 0.9008 0.0926 0.053 Uiso 1 1 calc R . .
H2T2 H 0.0256 0.9669 0.0402 0.053 Uiso 1 1 calc R . .
C3T C 0.0625(4) 1.0071(3) 0.1262(2) 0.0444(12) Uani 1 1 d DU . .
H3T1 H 0.0917 0.9857 0.1642 0.067 Uiso 1 1 calc R . .
H3T2 H -0.0044 1.0242 0.1350 0.067 Uiso 1 1 calc R . .
H3T3 H 0.1012 1.0516 0.1118 0.067 Uiso 1 1 calc R . .
C4T C 0.1980(5) 0.8499(3) 0.0866(2) 0.0494(14) Uani 1 1 d DU . .
H4T1 H 0.2415 0.8230 0.0567 0.059 Uiso 1 1 calc R . .
H4T2 H 0.1446 0.8135 0.0975 0.059 Uiso 1 1 calc R . .
C5T C 0.2557(4) 0.8681(3) 0.1452(2) 0.0456(12) Uani 1 1 d DU . .
H5T1 H 0.3180 0.8923 0.1338 0.068 Uiso 1 1 calc R . .
H5T2 H 0.2682 0.8197 0.1681 0.068 Uiso 1 1 calc R . .
H5T3 H 0.2183 0.9040 0.1715 0.068 Uiso 1 1 calc R . .
N1U N 0.4164(3) 0.4437(2) 0.68976(17) 0.0341(8) Uani 1 1 d DU . .
C1U C 0.3734(3) 0.4829(2) 0.73430(19) 0.0268(9) Uani 1 1 d DU . .
H1U H 0.4078 0.5262 0.7511 0.032 Uiso 1 1 calc R . .
O1U O 0.2922(2) 0.46869(17) 0.75632(14) 0.0308(7) Uani 1 1 d DU . .
C2U C 0.3736(4) 0.3729(2) 0.66492(18) 0.0395(10) Uani 1 1 d DU . .
H2U1 H 0.3390 0.3448 0.6987 0.047 Uiso 1 1 calc R . .
H2U2 H 0.4261 0.3385 0.6491 0.047 Uiso 1 1 calc R . .
C3U C 0.3045(4) 0.3901(3) 0.6140(3) 0.0544(14) Uani 1 1 d DU . .
H3U1 H 0.2536 0.4254 0.6292 0.082 Uiso 1 1 calc R . .
H3U2 H 0.2746 0.3414 0.5995 0.082 Uiso 1 1 calc R . .
H3U3 H 0.3395 0.4148 0.5794 0.082 Uiso 1 1 calc R . .
C4U C 0.5154(3) 0.4650(3) 0.6677(2) 0.0431(12) Uani 1 1 d DU . .
H4U1 H 0.5579 0.4184 0.6701 0.052 Uiso 1 1 calc R . .
H4U2 H 0.5429 0.5050 0.6960 0.052 Uiso 1 1 calc R . .
C5U C 0.5171(4) 0.4957(3) 0.6025(3) 0.0503(13) Uani 1 1 d DU . .
H5U1 H 0.4880 0.4571 0.5744 0.075 Uiso 1 1 calc R . .
H5U2 H 0.5847 0.5058 0.5900 0.075 Uiso 1 1 calc R . .
H5U3 H 0.4796 0.5443 0.6004 0.075 Uiso 1 1 calc R . .
N1V N 0.3275(7) 0.5885(4) 0.0526(4) 0.0455(15) Uani 0.705(11) 1 d PDU A 1
C1V C 0.2850(16) 0.5553(12) 0.0039(10) 0.0444(17) Uani 0.705(11) 1 d PDU A 1
H1V H 0.2208 0.5719 -0.0063 0.053 Uiso 0.705(11) 1 calc PR A 1
O1V O 0.3227(6) 0.5037(5) -0.0298(4) 0.0360(17) Uani 0.705(11) 1 d PDU A 1
C2V C 0.4280(6) 0.5673(5) 0.0696(4) 0.0510(18) Uani 0.705(11) 1 d PDU A 1
H2V1 H 0.4613 0.6138 0.0869 0.061 Uiso 0.705(11) 1 calc PR A 1
H2V2 H 0.4636 0.5513 0.0316 0.061 Uiso 0.705(11) 1 calc PR A 1
C3V C 0.4332(11) 0.5024(10) 0.1165(7) 0.050(3) Uani 0.705(11) 1 d PDU A 1
H3V1 H 0.5017 0.4902 0.1254 0.075 Uiso 0.705(11) 1 calc PR A 1
H3V2 H 0.4006 0.4561 0.0998 0.075 Uiso 0.705(11) 1 calc PR A 1
H3V3 H 0.4007 0.5187 0.1551 0.075 Uiso 0.705(11) 1 calc PR A 1
C4V C 0.2803(9) 0.6554(4) 0.0843(4) 0.058(3) Uani 0.705(11) 1 d PDU A 1
H4V1 H 0.3296 0.6970 0.0902 0.070 Uiso 0.705(11) 1 calc PR A 1
H4V2 H 0.2288 0.6764 0.0566 0.070 Uiso 0.705(11) 1 calc PR A 1
C5V C 0.2364(7) 0.6377(6) 0.1450(4) 0.0384(18) Uani 0.705(11) 1 d PDU A 1
H5V1 H 0.2055 0.6847 0.1618 0.058 Uiso 0.705(11) 1 calc PR A 1
H5V2 H 0.2872 0.6198 0.1738 0.058 Uiso 0.705(11) 1 calc PR A 1
H5V3 H 0.1872 0.5967 0.1400 0.058 Uiso 0.705(11) 1 calc PR A 1
N1W N 0.3397(16) 0.5659(11) 0.0502(9) 0.0455(15) Uani 0.295(11) 1 d PDU A 2
C1W C 0.288(4) 0.554(3) -0.001(2) 0.0444(17) Uani 0.295(11) 1 d PDU A 2
H1W H 0.2455 0.5943 -0.0144 0.053 Uiso 0.295(11) 1 calc PR A 2
O1W O 0.2898(16) 0.4931(12) -0.0326(10) 0.0360(17) Uani 0.295(11) 1 d PDU A 2
C2W C 0.4363(12) 0.5271(12) 0.0563(8) 0.0510(18) Uani 0.295(11) 1 d PDU A 2
H2W1 H 0.4882 0.5635 0.0428 0.061 Uiso 0.295(11) 1 calc PR A 2
H2W2 H 0.4384 0.4809 0.0287 0.061 Uiso 0.295(11) 1 calc PR A 2
C3W C 0.455(3) 0.502(3) 0.1224(14) 0.050(3) Uani 0.295(11) 1 d PDU A 2
H3W1 H 0.5198 0.4783 0.1252 0.075 Uiso 0.295(11) 1 calc PR A 2
H3W2 H 0.4053 0.4644 0.1352 0.075 Uiso 0.295(11) 1 calc PR A 2
H3W3 H 0.4522 0.5479 0.1498 0.075 Uiso 0.295(11) 1 calc PR A 2
C4W C 0.323(2) 0.6377(10) 0.0859(10) 0.058(3) Uani 0.295(11) 1 d PDU A 2
H4W1 H 0.2898 0.6764 0.0592 0.070 Uiso 0.295(11) 1 calc PR A 2
H4W2 H 0.3869 0.6599 0.0986 0.070 Uiso 0.295(11) 1 calc PR A 2
C5W C 0.2623(19) 0.6226(17) 0.1433(12) 0.0384(18) Uani 0.295(11) 1 d PDU A 2
H5W1 H 0.2502 0.6719 0.1650 0.058 Uiso 0.295(11) 1 calc PR A 2
H5W2 H 0.2971 0.5868 0.1710 0.058 Uiso 0.295(11) 1 calc PR A 2
H5W3 H 0.1999 0.5993 0.1310 0.058 Uiso 0.295(11) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C47 O7 Zn1 133.3(3) . 4_575
O9 Zn1 O1 96.37(11) . .
O9 Zn1 O3 107.72(12) . 1_655
O1 Zn1 O3 91.71(12) . 1_655
O9 Zn1 O5 93.86(11) . 4_676
O1 Zn1 O5 169.48(13) . 4_676
O3 Zn1 O5 87.51(11) 1_655 4_676
O9 Zn1 O7 104.85(12) . 4_576
O1 Zn1 O7 86.03(11) . 4_576
O3 Zn1 O7 147.39(13) 1_655 4_576
O5 Zn1 O7 88.98(12) 4_676 4_576
O9 Zn1 Zn2 178.36(8) . .
O1 Zn1 Zn2 85.19(8) . .
O3 Zn1 Zn2 72.70(8) 1_655 .
O5 Zn1 Zn2 84.56(8) 4_676 .
O7 Zn1 Zn2 74.70(8) 4_576 .
C47 O8 Zn2 120.8(3) . 4_575
O10 Zn2 O4 96.67(11) . 1_655
O10 Zn2 O2 107.02(12) . .
O4 Zn2 O2 92.13(11) 1_655 .
O10 Zn2 O8 93.64(11) . 4_576
O4 Zn2 O8 169.13(13) 1_655 4_576
O2 Zn2 O8 88.10(11) . 4_576
O10 Zn2 O6 105.64(11) . 4_676
O4 Zn2 O6 84.45(11) 1_655 4_676
O2 Zn2 O6 147.34(13) . 4_676
O8 Zn2 O6 89.50(11) 4_576 4_676
O10 Zn2 Zn1 177.47(8) . .
O4 Zn2 Zn1 85.79(8) 1_655 .
O2 Zn2 Zn1 73.37(9) . .
O8 Zn2 Zn1 83.86(8) 4_576 .
O6 Zn2 Zn1 73.99(8) 4_676 .
C2 C1 C21 122.5(4) . .
C2 C1 C11 121.3(4) . .
C21 C1 C11 116.2(2) . .
C16 C11 C12 118.8(4) . .
C16 C11 C1 119.8(3) . .
C12 C11 C1 121.4(4) . .
C13 C12 C11 121.1(4) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 119.7(4) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 120.0(4) . .
C13 C14 C17 120.4(4) . .
C15 C14 C17 119.5(4) . .
C14 C15 C16 119.9(4) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 120.3(4) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
O2 C17 O1 127.2(4) . .
O2 C17 C14 116.7(4) . .
O1 C17 C14 116.1(4) . .
C17 O1 Zn1 119.1(3) . .
C17 O2 Zn2 134.1(3) . .
C26 C21 C22 119.6(4) . .
C26 C21 C1 121.1(4) . .
C22 C21 C1 119.3(3) . .
C23 C22 C21 120.0(4) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.9(4) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C25 118.8(4) . .
C23 C24 C27 121.0(4) . .
C25 C24 C27 120.2(4) . .
C26 C25 C24 120.5(4) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C21 C26 C25 120.1(4) . .
C21 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
O3 C27 O4 126.1(4) . .
O3 C27 C24 117.3(4) . .
O4 C27 C24 116.6(4) . .
C27 O3 Zn1 135.6(3) . 1_455
C27 O4 Zn2 118.8(3) . 1_455
C1 C2 C41 121.3(4) . .
C1 C2 C31 121.6(4) . .
C41 C2 C31 117.1(2) . .
C32 C31 C36 119.0(4) . .
C32 C31 C2 120.7(4) . .
C36 C31 C2 120.3(3) . .
C31 C32 C33 120.4(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.6(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 119.3(4) . .
C33 C34 C37 121.6(4) . .
C35 C34 C37 119.1(4) . .
C34 C35 C36 120.3(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.2(4) . .
C31 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
O6 C37 O5 125.1(4) . .
O6 C37 C34 117.6(3) . .
O5 C37 C34 117.2(3) . .
C37 O5 Zn1 120.2(3) . 4_475
C37 O6 Zn2 134.8(3) . 4_475
C46 C41 C42 118.4(4) . .
C46 C41 C2 121.1(3) . .
C42 C41 C2 120.5(3) . .
C43 C42 C41 120.4(4) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 121.8(4) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C45 118.2(4) . .
C43 C44 C47 120.8(4) . .
C45 C44 C47 121.0(3) . .
C46 C45 C44 120.5(3) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C41 C46 C45 120.6(4) . .
C41 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
O7 C47 O8 125.8(4) . .
O7 C47 C44 116.4(4) . .
O8 C47 C44 117.7(4) . .
Zn1 O9 H9A 118(3) . .
Zn1 O9 H9B 120(3) . .
H9A O9 H9B 118(3) . .
Zn2 O10 H10A 116(3) . .
Zn2 O10 H10B 124(3) . .
H10A O10 H10B 111(3) . .
C1S N1S C4S 121.0(4) . .
C1S N1S C2S 119.4(3) . .
C4S N1S C2S 119.6(3) . .
O1S C1S N1S 125.0(4) . .
O1S C1S H1S 117.5 . .
N1S C1S H1S 117.5 . .
N1S C2S C3S 112.0(4) . .
N1S C2S H2S1 109.2 . .
C3S C2S H2S1 109.2 . .
N1S C2S H2S2 109.2 . .
C3S C2S H2S2 109.2 . .
H2S1 C2S H2S2 107.9 . .
C2S C3S H3S1 109.5 . .
C2S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C2S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1S C4S C5S 113.5(3) . .
N1S C4S H4S1 108.9 . .
C5S C4S H4S1 108.9 . .
N1S C4S H4S2 108.9 . .
C5S C4S H4S2 108.9 . .
H4S1 C4S H4S2 107.7 . .
C4S C5S H5S1 109.5 . .
C4S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C4S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C1T N1T C4T 119.0(4) . .
C1T N1T C2T 121.1(4) . .
C4T N1T C2T 118.8(4) . .
O1T C1T N1T 124.6(4) . .
O1T C1T H1T 117.7 . .
N1T C1T H1T 117.7 . .
N1T C2T C3T 115.7(4) . .
N1T C2T H2T1 108.4 . .
C3T C2T H2T1 108.4 . .
N1T C2T H2T2 108.4 . .
C3T C2T H2T2 108.4 . .
H2T1 C2T H2T2 107.4 . .
C2T C3T H3T1 109.5 . .
C2T C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
C2T C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
N1T C4T C5T 114.4(4) . .
N1T C4T H4T1 108.7 . .
C5T C4T H4T1 108.7 . .
N1T C4T H4T2 108.7 . .
C5T C4T H4T2 108.7 . .
H4T1 C4T H4T2 107.6 . .
C4T C5T H5T1 109.5 . .
C4T C5T H5T2 109.5 . .
H5T1 C5T H5T2 109.5 . .
C4T C5T H5T3 109.5 . .
H5T1 C5T H5T3 109.5 . .
H5T2 C5T H5T3 109.5 . .
C1U N1U C2U 121.2(4) . .
C1U N1U C4U 121.2(4) . .
C2U N1U C4U 117.3(4) . .
O1U C1U N1U 125.7(4) . .
O1U C1U H1U 117.1 . .
N1U C1U H1U 117.1 . .
N1U C2U C3U 111.3(4) . .
N1U C2U H2U1 109.4 . .
C3U C2U H2U1 109.4 . .
N1U C2U H2U2 109.4 . .
C3U C2U H2U2 109.4 . .
H2U1 C2U H2U2 108.0 . .
C2U C3U H3U1 109.5 . .
C2U C3U H3U2 109.5 . .
H3U1 C3U H3U2 109.5 . .
C2U C3U H3U3 109.5 . .
H3U1 C3U H3U3 109.5 . .
H3U2 C3U H3U3 109.5 . .
N1U C4U C5U 113.5(4) . .
N1U C4U H4U1 108.9 . .
C5U C4U H4U1 108.9 . .
N1U C4U H4U2 108.9 . .
C5U C4U H4U2 108.9 . .
H4U1 C4U H4U2 107.7 . .
C4U C5U H5U1 109.5 . .
C4U C5U H5U2 109.5 . .
H5U1 C5U H5U2 109.5 . .
C4U C5U H5U3 109.5 . .
H5U1 C5U H5U3 109.5 . .
H5U2 C5U H5U3 109.5 . .
C1V N1V C2V 120.1(8) . .
C1V N1V C4V 120.2(8) . .
C2V N1V C4V 119.1(7) . .
O1V C1V N1V 125.2(11) . .
O1V C1V H1V 117.4 . .
N1V C1V H1V 117.4 . .
N1V C2V C3V 113.3(7) . .
N1V C2V H2V1 108.9 . .
C3V C2V H2V1 108.9 . .
N1V C2V H2V2 108.9 . .
C3V C2V H2V2 108.9 . .
H2V1 C2V H2V2 107.7 . .
C2V C3V H3V1 109.5 . .
C2V C3V H3V2 109.5 . .
H3V1 C3V H3V2 109.5 . .
C2V C3V H3V3 109.5 . .
H3V1 C3V H3V3 109.5 . .
H3V2 C3V H3V3 109.5 . .
C5V C4V N1V 115.3(6) . .
C5V C4V H4V1 108.5 . .
N1V C4V H4V1 108.5 . .
C5V C4V H4V2 108.5 . .
N1V C4V H4V2 108.5 . .
H4V1 C4V H4V2 107.5 . .
C4V C5V H5V1 109.5 . .
C4V C5V H5V2 109.5 . .
H5V1 C5V H5V2 109.5 . .
C4V C5V H5V3 109.5 . .
H5V1 C5V H5V3 109.5 . .
H5V2 C5V H5V3 109.5 . .
C1W N1W C4W 118.9(15) . .
C1W N1W C2W 118.8(17) . .
C4W N1W C2W 117.7(15) . .
O1W C1W N1W 125(2) . .
O1W C1W H1W 117.5 . .
N1W C1W H1W 117.5 . .
N1W C2W C3W 111.3(17) . .
N1W C2W H2W1 109.4 . .
C3W C2W H2W1 109.4 . .
N1W C2W H2W2 109.4 . .
C3W C2W H2W2 109.4 . .
H2W1 C2W H2W2 108.0 . .
C2W C3W H3W1 109.5 . .
C2W C3W H3W2 109.5 . .
H3W1 C3W H3W2 109.5 . .
C2W C3W H3W3 109.5 . .
H3W1 C3W H3W3 109.5 . .
H3W2 C3W H3W3 109.5 . .
N1W C4W C5W 111.6(15) . .
N1W C4W H4W1 109.3 . .
C5W C4W H4W1 109.3 . .
N1W C4W H4W2 109.3 . .
C5W C4W H4W2 109.3 . .
H4W1 C4W H4W2 108.0 . .
C4W C5W H5W1 109.5 . .
C4W C5W H5W2 109.5 . .
H5W1 C5W H5W2 109.5 . .
C4W C5W H5W3 109.5 . .
H5W1 C5W H5W3 109.5 . .
H5W2 C5W H5W3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C47 1.255(5) .
O7 Zn1 2.043(3) 4_575
Zn1 O9 1.982(2) .
Zn1 O1 2.017(3) .
Zn1 O3 2.037(3) 1_655
Zn1 O5 2.042(3) 4_676
Zn1 O7 2.043(3) 4_576
Zn1 Zn2 2.9949(5) .
O8 C47 1.259(5) .
O8 Zn2 2.043(3) 4_575
Zn2 O10 1.996(2) .
Zn2 O4 2.026(3) 1_655
Zn2 O2 2.034(3) .
Zn2 O8 2.043(3) 4_576
Zn2 O6 2.046(3) 4_676
C1 C2 1.344(3) .
C1 C21 1.485(5) .
C1 C11 1.494(5) .
C11 C16 1.390(5) .
C11 C12 1.393(5) .
C12 C13 1.382(5) .
C12 H12 0.9500 .
C13 C14 1.384(5) .
C13 H13 0.9500 .
C14 C15 1.390(5) .
C14 C17 1.515(6) .
C15 C16 1.392(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 O2 1.246(5) .
C17 O1 1.260(5) .
C21 C26 1.387(5) .
C21 C22 1.400(5) .
C22 C23 1.384(5) .
C22 H22 0.9500 .
C23 C24 1.392(5) .
C23 H23 0.9500 .
C24 C25 1.395(5) .
C24 C27 1.500(6) .
C25 C26 1.394(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O3 1.257(5) .
C27 O4 1.258(5) .
O3 Zn1 2.037(3) 1_455
O4 Zn2 2.026(3) 1_455
C2 C41 1.488(6) .
C2 C31 1.491(6) .
C31 C32 1.382(5) .
C31 C36 1.385(5) .
C32 C33 1.383(5) .
C32 H32 0.9500 .
C33 C34 1.377(5) .
C33 H33 0.9500 .
C34 C35 1.380(5) .
C34 C37 1.492(6) .
C35 C36 1.388(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O6 1.255(5) .
C37 O5 1.268(5) .
O5 Zn1 2.042(3) 4_475
O6 Zn2 2.046(3) 4_475
C41 C46 1.390(5) .
C41 C42 1.398(5) .
C42 C43 1.369(5) .
C42 H42 0.9500 .
C43 C44 1.384(5) .
C43 H43 0.9500 .
C44 C45 1.392(5) .
C44 C47 1.491(6) .
C45 C46 1.392(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
O9 H9A 0.828(18) .
O9 H9B 0.820(18) .
O10 H10A 0.844(18) .
O10 H10B 0.863(18) .
N1S C1S 1.327(5) .
N1S C4S 1.453(5) .
N1S C2S 1.490(5) .
C1S O1S 1.246(5) .
C1S H1S 0.9500 .
C2S C3S 1.508(5) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C4S C5S 1.496(5) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
N1T C1T 1.334(5) .
N1T C4T 1.450(5) .
N1T C2T 1.463(6) .
C1T O1T 1.229(5) .
C1T H1T 0.9500 .
C2T C3T 1.492(6) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C4T C5T 1.517(6) .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C5T H5T1 0.9800 .
C5T H5T2 0.9800 .
C5T H5T3 0.9800 .
N1U C1U 1.308(5) .
N1U C2U 1.451(5) .
N1U C4U 1.483(5) .
C1U O1U 1.233(5) .
C1U H1U 0.9500 .
C2U C3U 1.475(6) .
C2U H2U1 0.9900 .
C2U H2U2 0.9900 .
C3U H3U1 0.9800 .
C3U H3U2 0.9800 .
C3U H3U3 0.9800 .
C4U C5U 1.495(6) .
C4U H4U1 0.9900 .
C4U H4U2 0.9900 .
C5U H5U1 0.9800 .
C5U H5U2 0.9800 .
C5U H5U3 0.9800 .
N1V C1V 1.325(8) .
N1V C2V 1.470(9) .
N1V C4V 1.483(8) .
C1V O1V 1.255(11) .
C1V H1V 0.9500 .
C2V C3V 1.501(11) .
C2V H2V1 0.9900 .
C2V H2V2 0.9900 .
C3V H3V1 0.9800 .
C3V H3V2 0.9800 .
C3V H3V3 0.9800 .
C4V C5V 1.467(9) .
C4V H4V1 0.9900 .
C4V H4V2 0.9900 .
C5V H5V1 0.9800 .
C5V H5V2 0.9800 .
C5V H5V3 0.9800 .
N1W C1W 1.326(14) .
N1W C4W 1.469(12) .
N1W C2W 1.487(13) .
C1W O1W 1.241(14) .
C1W H1W 0.9500 .
C2W C3W 1.502(14) .
C2W H2W1 0.9900 .
C2W H2W2 0.9900 .
C3W H3W1 0.9800 .
C3W H3W2 0.9800 .
C3W H3W3 0.9800 .
C4W C5W 1.509(13) .
C4W H4W1 0.9900 .
C4W H4W2 0.9900 .
C5W H5W1 0.9800 .
C5W H5W2 0.9800 .
C5W H5W3 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O1T 0.828(18) 1.91(2) 2.712(4) 164(4) 1_656
O9 H9B O1S 0.820(18) 1.800(19) 2.615(4) 173(5) 1_665
O10 H10A O1W 0.844(18) 1.78(3) 2.61(2) 169(5) 1_656
O10 H10A O1V 0.844(18) 1.93(2) 2.757(9) 165(4) 1_656
O10 H10B O1U 0.863(18) 1.773(19) 2.629(4) 171(5) 1_655
