#------------------------------------------------------------------------------
#$Date: 2021-12-01 02:02:49 +0200 (Wed, 01 Dec 2021) $
#$Revision: 270952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708981.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_7708981
loop_
_publ_author_name
'Wang, Kang'
'Duan, Yuhan'
'Chen, Jiajing'
'Wang, Haiying'
'Liu, Hui-Yan'
_publ_section_title
;
 Dye encapsulated zinc-based metal-organic framework as a dual-emission
 sensor for highly sensitive detection of antibiotics
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03950D
_journal_year                    2021
_chemical_formula_sum            'C51 H33 N3 O33 Zn6'
_chemical_formula_weight         1608.02
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-29 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.256(4)
_cell_length_b                   23.256(4)
_cell_length_c                   19.964(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.27
_cell_volume                     9351(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.011
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.260
_refine_diff_density_max         2.159
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         14372
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1376P)²+15.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8594
_reflns_number_total             14372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03950d2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        9351(4)
_cod_database_code               7708981
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3366(7) 0.0706(6) 0.4191(6) 0.085(3) Uani 1 1 d . U . . .
C2 C 0.3441(4) 0.0234(4) 0.4665(4) 0.093(3) Uani 1 1 d G U . . .
C3 C 0.2897(3) -0.0242(4) 0.5022(4) 0.094(3) Uani 1 1 d G U . . .
H3 H 0.247695 -0.026932 0.497614 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2967(4) -0.0677(3) 0.5447(3) 0.104(3) Uani 1 1 d G U . . .
C5 C 0.3581(4) -0.0636(4) 0.5514(3) 0.127(4) Uani 1 1 d G U . . .
H5 H 0.362859 -0.093328 0.580436 0.152 Uiso 1 1 calc R U . . .
C6 C 0.4125(4) -0.0161(4) 0.5157(4) 0.123(4) Uani 1 1 d DG U . . .
C7 C 0.4055(4) 0.0274(4) 0.4733(4) 0.117(4) Uani 1 1 d G U . . .
H7 H 0.442652 0.059869 0.448847 0.140 Uiso 1 1 calc R U . . .
C8 C -0.0549(6) 0.2548(7) 0.2480(6) 0.089(3) Uani 1 1 d . U . . .
C9 C 0.2412(8) -0.1189(6) 0.5839(5) 0.101(3) Uani 1 1 d . U . . .
N1 N 0.5387(11) 0.0307(13) 0.5051(12) 0.140(8) Uani 0.5 1 d D U P A -1
H1 H 0.547824 0.071352 0.504445 0.168 Uiso 0.5 1 d R U P A -1
C25 C 0.4749(7) -0.0178(9) 0.5284(7) 0.140(6) Uani 0.5 1 d D U P A -1
O16 O 0.4755(11) -0.0627(12) 0.5611(11) 0.173(8) Uani 0.5 1 d D U P A -1
C10 C -0.0008(3) 0.3009(4) 0.2021(4) 0.091(3) Uani 1 1 d G U . . .
C11 C 0.0596(4) 0.3025(4) 0.1991(4) 0.110(3) Uani 1 1 d G U . . .
H11 H 0.066011 0.271277 0.224004 0.132 Uiso 1 1 calc R U . . .
C12 C 0.1108(3) 0.3497(5) 0.1598(5) 0.117(3) Uani 1 1 d G U . . .
C13 C 0.1015(3) 0.3954(4) 0.1234(4) 0.103(3) Uani 1 1 d G U . . .
H13 H 0.136475 0.427658 0.096547 0.124 Uiso 1 1 calc R U . . .
C14 C 0.0410(4) 0.3938(4) 0.1264(4) 0.089(3) Uani 1 1 d G U . . .
C15 C -0.0101(3) 0.3466(4) 0.1658(5) 0.081(3) Uani 1 1 d G U . . .
H15 H -0.051468 0.345551 0.167785 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0288(6) 0.4381(6) 0.0846(6) 0.083(3) Uani 1 1 d . U . . .
C17 C 0.3300(6) 0.2257(6) 0.2453(6) 0.071(2) Uani 1 1 d . U . . .
C18 C 0.3216(4) 0.2732(4) 0.2023(4) 0.084(2) Uani 1 1 d G U . . .
C19 C 0.2602(3) 0.2698(4) 0.2009(4) 0.103(3) Uani 1 1 d G U . . .
H19 H 0.224292 0.236813 0.226300 0.123 Uiso 1 1 calc R U . . .
C20 C 0.2514(3) 0.3146(5) 0.1624(5) 0.115(3) Uani 1 1 d DG U . . .
C21 C 0.3040(4) 0.3628(4) 0.1252(4) 0.107(3) Uani 1 1 d G U . . .
H21 H 0.298013 0.393401 0.098896 0.128 Uiso 1 1 calc R U . . .
C22 C 0.3654(3) 0.3662(4) 0.1266(4) 0.086(2) Uani 1 1 d G U . . .
C23 C 0.3742(3) 0.3214(4) 0.1651(4) 0.074(2) Uani 1 1 d G U . . .
H23 H 0.416193 0.323762 0.166081 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1976(5) 0.3186(5) 0.1753(5) 0.152(4) Uani 1 1 d D U . . .
N2 N 0.1707(6) 0.3506(6) 0.1492(6) 0.154(4) Uani 1 1 d D U . . .
H2D H 0.195529 0.379069 0.118116 0.185 Uiso 1 1 calc R U . . .
O17 O 0.1607(6) 0.2865(9) 0.2219(7) 0.273(7) Uani 1 1 d D U . . .
C24 C 0.4197(7) 0.4156(7) 0.0840(7) 0.089(3) Uani 1 1 d . U . . .
O1 O 0.2821(5) 0.0616(4) 0.4129(4) 0.090(2) Uani 1 1 d . U . . .
O2 O 0.3919(4) 0.1172(4) 0.3921(4) 0.088(2) Uani 1 1 d . U . . .
O3 O 0.1905(5) -0.1074(5) 0.5871(5) 0.108(3) Uani 1 1 d . U . . .
O4 O 0.2446(4) -0.1632(4) 0.6114(4) 0.104(3) Uani 1 1 d . U . . .
O5 O -0.0489(4) 0.2100(5) 0.2749(5) 0.105(3) Uani 1 1 d . U . . .
O6 O -0.1045(4) 0.2630(5) 0.2573(4) 0.093(3) Uani 1 1 d . U . . .
O7 O -0.0278(5) 0.4277(5) 0.0803(4) 0.089(2) Uani 1 1 d . U . . .
O8 O 0.0812(4) 0.4854(4) 0.0563(4) 0.086(2) Uani 1 1 d . U . . .
O9 O 0.2778(4) 0.1810(4) 0.2752(4) 0.082(2) Uani 1 1 d . U . . .
O10 O 0.3879(4) 0.2330(4) 0.2528(4) 0.0691(17) Uani 1 1 d . U . . .
O11 O 0.4091(4) 0.4553(5) 0.0583(4) 0.096(3) Uani 1 1 d . U . . .
O12 O 0.4722(4) 0.4104(4) 0.0800(4) 0.079(2) Uani 1 1 d . U . . .
Zn1 Zn 0.40637(5) 0.18199(5) 0.31936(5) 0.0450(3) Uani 1 1 d . U . . .
Zn2 Zn 0.26031(6) 0.11302(6) 0.34645(6) 0.0632(4) Uani 1 1 d . U . . .
Zn3 Zn 0.54256(6) 0.46999(6) 0.01426(6) 0.0589(4) Uani 1 1 d . U . . .
O1A O 0.5017(4) 0.2099(4) 0.3068(4) 0.104(3) Uani 1 1 d . U . . .
H1A1 H 0.527156 0.241778 0.273600 0.125 Uiso 1 1 calc R U . . .
H1A2 H 0.521731 0.191261 0.334115 0.125 Uiso 1 1 calc R U . . .
O1B O 0.6189(5) 0.4571(5) 0.0355(5) 0.112(3) Uani 1 1 d . U . . .
H1B1 H 0.650605 0.484334 0.068134 0.134 Uiso 1 1 calc R U . . .
H1B2 H 0.623551 0.423605 0.013135 0.134 Uiso 1 1 calc R U . . .
O1C O 0.1676(4) 0.0813(6) 0.3628(5) 0.166(5) Uani 1 1 d . U . . .
H1C1 H 0.145211 0.099410 0.338410 0.199 Uiso 1 1 calc R U . . .
H1C2 H 0.144206 0.047623 0.395183 0.199 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O1 C1 O2 128.5(12) . . ?
O1 C1 C2 115.8(11) . . ?
O2 C1 C2 115.7(12) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.4(7) . . ?
C7 C2 C1 119.6(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C9 117.3(8) . . ?
C3 C4 C9 122.7(9) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C25 113.7(8) . . ?
C7 C6 C25 126.3(8) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O5 C8 O6 123.6(13) . . ?
O5 C8 C10 117.6(11) . . ?
O6 C8 C10 118.9(11) . . ?
O4 C9 O3 126.4(12) . . ?
O4 C9 C4 122.0(14) . . ?
O3 C9 C4 111.6(10) . . ?
C25 N1 H1 117.6 . . ?
O16 C25 N1 113.2(17) . . ?
O16 C25 C6 122.3(12) . . ?
N1 C25 C6 124.5(17) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C8 121.5(7) . . ?
C15 C10 C8 118.3(7) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 N2 123.4(7) . . ?
C13 C12 N2 116.4(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C16 119.2(7) . . ?
C13 C14 C16 120.6(6) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O7 C16 O8 127.0(12) . . ?
O7 C16 C14 118.4(11) . . ?
O8 C16 C14 114.6(10) . . ?
O10 C17 O9 124.1(10) . . ?
O10 C17 C18 119.3(9) . . ?
O9 C17 C18 116.6(9) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 118.8(6) . . ?
C23 C18 C17 121.2(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C27 C20 C21 121.9(7) . . ?
C27 C20 C19 116.3(7) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C24 120.8(7) . . ?
C21 C22 C24 119.1(7) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O17 C27 N2 105.1(9) . . ?
O17 C27 C20 120.1(10) . . ?
N2 C27 C20 134.8(11) . . ?
C27 N2 C12 133.8(9) . . ?
C27 N2 H2D 113.1 . . ?
C12 N2 H2D 113.1 . . ?
O11 C24 O12 128.5(12) . . ?
O11 C24 C22 115.1(11) . . ?
O12 C24 C22 116.4(10) . . ?
C1 O1 Zn2 122.0(9) . . ?
C1 O2 Zn1 130.4(8) . . ?
C9 O3 Zn2 127.2(8) . 5_556 ?
C9 O4 Zn1 126.0(10) . 5_556 ?
C8 O5 Zn2 123.5(9) . 2 ?
C8 O6 Zn1 134.9(9) . 2 ?
C16 O7 Zn3 132.5(9) . 3_565 ?
C16 O8 Zn3 120.3(8) . 6 ?
C17 O9 Zn2 134.6(8) . . ?
C17 O10 Zn1 122.1(7) . . ?
C24 O11 Zn3 135.1(9) . 4_665 ?
C24 O12 Zn3 117.3(7) . . ?
O10 Zn1 O1A 105.2(3) . . ?
O10 Zn1 O6 89.3(3) . 3 ?
O1A Zn1 O6 98.3(4) . 3 ?
O10 Zn1 O4 87.5(4) . 6_556 ?
O1A Zn1 O4 103.9(4) . 6_556 ?
O6 Zn1 O4 157.7(4) 3 6_556 ?
O10 Zn1 O2 160.3(3) . . ?
O1A Zn1 O2 94.4(4) . . ?
O6 Zn1 O2 86.6(4) 3 . ?
O4 Zn1 O2 89.0(4) 6_556 . ?
O10 Zn1 Zn2 85.0(2) . . ?
O1A Zn1 Zn2 168.1(3) . . ?
O6 Zn1 Zn2 75.4(3) 3 . ?
O4 Zn1 Zn2 82.3(3) 6_556 . ?
O2 Zn1 Zn2 75.3(3) . . ?
O1C Zn2 O9 99.7(5) . . ?
O1C Zn2 O1 103.1(5) . . ?
O9 Zn2 O1 157.0(4) . . ?
O1C Zn2 O3 97.5(5) . 6_556 ?
O9 Zn2 O3 86.4(4) . 6_556 ?
O1 Zn2 O3 88.4(4) . 6_556 ?
O1C Zn2 O5 103.4(5) . 3 ?
O9 Zn2 O5 90.1(3) . 3 ?
O1 Zn2 O5 86.8(4) . 3 ?
O3 Zn2 O5 159.1(4) 6_556 3 ?
O1C Zn2 Zn1 171.6(4) . . ?
O9 Zn2 Zn1 73.8(2) . . ?
O1 Zn2 Zn1 83.2(3) . . ?
O3 Zn2 Zn1 77.0(3) 6_556 . ?
O5 Zn2 Zn1 82.3(3) 3 . ?
O1B Zn3 O7 92.4(4) . 2_665 ?
O1B Zn3 O12 103.7(4) . . ?
O7 Zn3 O12 88.6(3) 2_665 . ?
O1B Zn3 O8 109.5(4) . 5 ?
O7 Zn3 O8 158.0(3) 2_665 5 ?
O12 Zn3 O8 86.1(4) . 5 ?
O1B Zn3 O11 97.1(3) . 4_665 ?
O7 Zn3 O11 85.9(4) 2_665 4_665 ?
O12 Zn3 O11 158.7(3) . 4_665 ?
O8 Zn3 O11 91.3(3) 5 4_665 ?
O1B Zn3 Zn3 163.7(3) . 4_665 ?
O7 Zn3 Zn3 75.2(3) 2_665 4_665 ?
O12 Zn3 Zn3 86.9(2) . 4_665 ?
O8 Zn3 Zn3 83.2(2) 5 4_665 ?
O11 Zn3 Zn3 71.8(2) 4_665 4_665 ?
Zn1 O1A H1A1 120.0 . . ?
Zn1 O1A H1A2 120.0 . . ?
H1A1 O1A H1A2 120.0 . . ?
Zn3 O1B H1B1 120.0 . . ?
Zn3 O1B H1B2 120.0 . . ?
H1B1 O1B H1B2 120.0 . . ?
Zn2 O1C H1C1 120.0 . . ?
Zn2 O1C H1C2 120.0 . . ?
H1C1 O1C H1C2 120.0 . . ?
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
C1 O1 1.184(15) . ?
C1 O2 1.312(15) . ?
C1 C2 1.523(13) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C9 1.470(13) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C25 1.493(10) . ?
C7 H7 0.9500 . ?
C8 O5 1.241(15) . ?
C8 O6 1.273(14) . ?
C8 C10 1.490(14) . ?
C9 O4 1.205(15) . ?
C9 O3 1.334(17) . ?
N1 C25 1.420(10) . ?
N1 H1 0.8600 . ?
C25 O16 1.238(10) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 N2 1.398(13) . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C16 1.459(14) . ?
C15 H15 0.9500 . ?
C16 O7 1.217(14) . ?
C16 O8 1.295(13) . ?
C17 O10 1.278(13) . ?
C17 O9 1.283(13) . ?
C17 C18 1.487(11) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C27 1.327(12) . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 C24 1.479(13) . ?
C23 H23 0.9500 . ?
C27 O17 1.232(9) . ?
C27 N2 1.297(9) . ?
N2 H2D 0.8800 . ?
C24 O11 1.184(13) . ?
C24 O12 1.288(14) . ?
O1 Zn2 2.013(8) . ?
O2 Zn1 1.997(8) . ?
O3 Zn2 2.049(8) 5_556 ?
O4 Zn1 1.996(7) 5_556 ?
O5 Zn2 2.052(9) 2 ?
O6 Zn1 1.994(8) 2 ?
O7 Zn3 2.004(9) 3_565 ?
O8 Zn3 2.014(8) 6 ?
O9 Zn2 2.012(7) . ?
O10 Zn1 1.966(6) . ?
O11 Zn3 2.104(8) 4_665 ?
O12 Zn3 2.013(7) . ?
Zn1 O1A 1.990(7) . ?
Zn1 Zn2 2.9923(13) . ?
Zn2 O1C 1.927(9) . ?
Zn3 O1B 1.988(8) . ?
Zn3 Zn3 2.9924(18) 4_665 ?
O1A H1A1 0.9500 . ?
O1A H1A2 0.9500 . ?
O1B H1B1 0.9500 . ?
O1B H1B2 0.9500 . ?
O1C H1C1 0.9500 . ?
O1C H1C2 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -3.5(15) . . . . ?
O2 C1 C2 C3 174.4(8) . . . . ?
O1 C1 C2 C7 175.7(10) . . . . ?
O2 C1 C2 C7 -6.4(13) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.1(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C9 179.8(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C9 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C25 179.8(2) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C25 C6 C7 C2 -179.7(3) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.1(9) . . . . ?
C5 C4 C9 O4 -13.0(11) . . . . ?
C3 C4 C9 O4 167.1(10) . . . . ?
C5 C4 C9 O3 163.9(9) . . . . ?
C3 C4 C9 O3 -15.9(9) . . . . ?
C5 C6 C25 O16 8.5(12) . . . . ?
C7 C6 C25 O16 -171.7(12) . . . . ?
C5 C6 C25 N1 -171.4(12) . . . . ?
C7 C6 C25 N1 8.3(12) . . . . ?
O5 C8 C10 C11 -12.3(16) . . . . ?
O6 C8 C10 C11 168.2(10) . . . . ?
O5 C8 C10 C15 172.8(10) . . . . ?
O6 C8 C10 C15 -6.7(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C8 C10 C11 C12 -174.8(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N2 -173.8(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
N2 C12 C13 C14 174.2(12) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C16 -175.3(10) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C16 C14 C15 C10 175.4(9) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C8 C10 C15 C14 175.0(10) . . . . ?
C15 C14 C16 O7 -7.4(15) . . . . ?
C13 C14 C16 O7 167.9(10) . . . . ?
C15 C14 C16 O8 171.9(8) . . . . ?
C13 C14 C16 O8 -12.7(14) . . . . ?
O10 C17 C18 C19 -172.3(8) . . . . ?
O9 C17 C18 C19 4.7(13) . . . . ?
O10 C17 C18 C23 6.2(13) . . . . ?
O9 C17 C18 C23 -176.8(8) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 178.5(9) . . . . ?
C18 C19 C20 C27 -164.8(7) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C27 C20 C21 C22 163.9(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C24 176.8(10) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C24 C22 C23 C18 -176.8(10) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 -178.5(9) . . . . ?
C21 C20 C27 O17 -160.3(10) . . . . ?
C19 C20 C27 O17 4.2(10) . . . . ?
C21 C20 C27 N2 19.6(11) . . . . ?
C19 C20 C27 N2 -175.9(9) . . . . ?
O17 C27 N2 C12 -6.8(15) . . . . ?
C20 C27 N2 C12 173.3(14) . . . . ?
C11 C12 N2 C27 -10(2) . . . . ?
C13 C12 N2 C27 176.5(12) . . . . ?
C23 C22 C24 O11 -173.1(10) . . . . ?
C21 C22 C24 O11 10.1(16) . . . . ?
C23 C22 C24 O12 6.3(16) . . . . ?
C21 C22 C24 O12 -170.5(9) . . . . ?
O2 C1 O1 Zn2 8(2) . . . . ?
C2 C1 O1 Zn2 -174.3(7) . . . . ?
O1 C1 O2 Zn1 -11(2) . . . . ?
C2 C1 O2 Zn1 171.0(7) . . . . ?
O4 C9 O3 Zn2 14(2) . . . 5_556 ?
C4 C9 O3 Zn2 -162.6(6) . . . 5_556 ?
O3 C9 O4 Zn1 -9.9(19) . . . 5_556 ?
C4 C9 O4 Zn1 166.6(5) . . . 5_556 ?
O6 C8 O5 Zn2 -7(2) . . . 2 ?
C10 C8 O5 Zn2 173.8(7) . . . 2 ?
O5 C8 O6 Zn1 9(2) . . . 2 ?
C10 C8 O6 Zn1 -171.1(8) . . . 2 ?
O8 C16 O7 Zn3 19(2) . . . 3_565 ?
C14 C16 O7 Zn3 -161.8(8) . . . 3_565 ?
O7 C16 O8 Zn3 -10.3(19) . . . 6 ?
C14 C16 O8 Zn3 170.4(7) . . . 6 ?
O10 C17 O9 Zn2 6.2(18) . . . . ?
C18 C17 O9 Zn2 -170.6(7) . . . . ?
O9 C17 O10 Zn1 -6.7(16) . . . . ?
C18 C17 O10 Zn1 170.1(7) . . . . ?
O12 C24 O11 Zn3 9(3) . . . 4_665 ?
C22 C24 O11 Zn3 -171.7(8) . . . 4_665 ?
O11 C24 O12 Zn3 -8(2) . . . . ?
C22 C24 O12 Zn3 173.1(8) . . . . ?
