#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:45:28 +0300 (Thu, 05 May 2022) $
#$Revision: 275023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061325.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_7061325
loop_
_publ_author_name
'Wu, Ya-Meng'
'Zhao, Pei-Chen'
'Jia, Bin'
'Li, Zhe'
'Yuan, Shuai'
'Li, Cheng-Hui'
_publ_section_title
;
 A silver-functionalized metal--organic framework with effective
 antibacterial activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5922
_journal_page_last               5926
_journal_paper_doi               10.1039/D1NJ06183F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C60 H52 O21 Zn4, 7[C3H7NO], 2[H2O]'
_chemical_formula_sum            'C81 H105 N7 O30 Zn4'
_chemical_formula_weight         1918.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.589(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.248(3)
_cell_length_b                   25.890(3)
_cell_length_c                   17.197(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173
_cell_measurement_theta_max      2.329
_cell_measurement_theta_min      27.399
_cell_volume                     9819(2)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42940
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         1.975
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11418
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0010P)²+240.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8393
_reflns_number_total             11418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj06183f2.cif
_cod_data_source_block           zn-mof_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061325.cif.
;
_cod_database_code               7061325
_shelx_shelxl_version_number     2019/2
_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_max   0.903
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C27-C26
 1.3 with sigma of 0.002
 C37-C36
 1.3 with sigma of 0.002
 C37-C35
 2.5 with sigma of 0.001
 C9A-C10A \\sim C9-C10
 with sigma of 0.02
 C9A-C8A \\sim C9-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O12 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O6 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O13 \\sim C35 \\sim C36 \\sim C37: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O12 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O6A)=Sof(H6)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(O6)=Sof(H4)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10C)=
 Sof(H10D)=FVAR(1)
 Fixed Sof: O13(0.5) H25A(0.5) H25B(0.5) C29(0.5) C30(0.5) H30(0.5) C32(0.5)
 H32(0.5) C33(0.5) H33(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36(0.5)
 C37(0.5) H37A(0.5) H37B(0.5)
6.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), C30(H30), C32(H32), C33(H33)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB), C016(H01C,H01D), C25(H25A,H25B), C35(H35A,H35B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C9A(H9A), C13(H13), C15(H15),
 C16(H16), C20(H20), C21(H21), C24(H24), C26(H26), C36(H36), C38(H38)
6.d X=CH2 refined with riding coordinates:
 C01D(H01A,H01B), C10(H10C,H10D), C10A(H10E,H10F), C27(H27A,H27B), C37(H37A,
 H37B)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 1144 electrons were 
found in a volume of 4120Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
7[C3H7NO], 2[H2O] per Asymmetric Unit 
which account for 1200 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Zn1 Zn 0.16125(3) 0.55888(3) 0.82925(4) 0.02213(18) Uani 1 1 d . . . . .
Zn2 Zn 0.08802(4) 0.500000 0.68780(5) 0.0190(2) Uani 1 2 d S T P . .
Zn3 Zn 0.23754(5) 0.500000 0.71198(6) 0.0256(2) Uani 1 2 d S T P . .
O1 O 0.5827(3) 0.9056(2) 0.8083(4) 0.0604(18) Uani 1 1 d . . . . .
O2 O 0.5354(2) 0.9403(2) 0.6989(3) 0.0397(11) Uani 1 1 d . . . . .
O3 O 0.2172(3) 0.6144(2) 0.8203(3) 0.0487(14) Uani 1 1 d . . . . .
O4 O 0.2447(3) 0.5821(2) 0.7091(3) 0.0519(11) Uani 1 1 d . . . . .
O5 O 0.3424(4) 0.7737(3) 0.8770(4) 0.086(3) Uani 1 1 d . . . . .
O6 O 0.3517(5) 0.8249(4) 0.6360(7) 0.067(3) Uani 0.598(7) 1 d . U P A 1
O6A O 0.4613(9) 0.7524(7) 0.8676(11) 0.075(4) Uani 0.402(7) 1 d . U P A -2
O7 O 0.1602(3) 0.500000 0.7612(3) 0.0253(11) Uani 1 2 d S T P . .
O8 O 0.2005(3) 0.500000 0.5973(4) 0.0381(13) Uani 1 2 d S T P . .
O9 O 0.0991(3) 0.500000 0.5769(4) 0.0369(15) Uani 1 2 d S T P . .
O10 O 0.3228(4) 0.500000 0.6757(5) 0.0656(19) Uani 1 2 d S T P . .
H10A H 0.357761 0.500000 0.705206 0.098 Uiso 1 2 d R U P . .
H10B H 0.331831 0.500000 0.627996 0.098 Uiso 1 2 d R U P . .
O11 O 0.2830(4) 0.500000 0.8323(5) 0.0624(19) Uani 1 2 d S T P . .
H11A H 0.266567 0.500000 0.875519 0.094 Uiso 1 2 d R U P . .
H11B H 0.321807 0.500000 0.847839 0.094 Uiso 1 2 d R U P . .
O12 O 0.2654(4) 0.500000 0.3290(5) 0.087(3) Uani 1 2 d S TU P . .
O13 O 0.2049(7) 0.4231(6) 0.2339(7) 0.069(3) Uani 0.5 1 d . U P . .
O14 O 0.1659(3) 0.4571(2) -0.0594(3) 0.0461(13) Uani 1 1 d . . . . .
C1 C 0.5404(3) 0.9079(3) 0.7532(4) 0.0359(13) Uani 1 1 d . . . . .
C01D C 0.3775(8) 0.8421(6) 0.9955(10) 0.139(7) Uani 1 1 d . . . . .
H01A H 0.398447 0.839301 0.950999 0.167 Uiso 1 1 calc R U . . .
H01B H 0.388324 0.868360 1.033368 0.167 Uiso 1 1 calc R U . . .
C2 C 0.4928(4) 0.8677(3) 0.7534(5) 0.0415(15) Uani 1 1 d . . . . .
C3 C 0.4986(4) 0.8305(3) 0.8124(6) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.532196 0.831216 0.852664 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4549(5) 0.7926(4) 0.8115(6) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.458398 0.767287 0.851885 0.075 Uiso 0.598(7) 1 calc R U P A 1
C5 C 0.4060(4) 0.7909(3) 0.7523(5) 0.0474(14) Uani 1 1 d . . . . .
C6 C 0.4010(4) 0.8275(3) 0.6931(5) 0.0475(17) Uani 1 1 d . . . . .
H6 H 0.368049 0.825989 0.651852 0.057 Uiso 0.402(7) 1 calc R U P A 2
C7 C 0.4441(4) 0.8662(3) 0.6939(5) 0.0454(16) Uani 1 1 d . . . . .
H7 H 0.440277 0.891772 0.653936 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3397(9) 0.8670(7) 0.5843(11) 0.079(4) Uani 0.598(7) 1 d D U P A 1
H8A H 0.373566 0.871486 0.552849 0.094 Uiso 0.598(7) 1 calc R U P A 1
H8B H 0.335845 0.899121 0.614526 0.094 Uiso 0.598(7) 1 calc R U P A 1
C8A C 0.5045(14) 0.7580(11) 0.9381(16) 0.078(5) Uani 0.402(7) 1 d D U P A -2
H8AA H 0.500572 0.792154 0.962846 0.094 Uiso 0.402(7) 1 calc R U P A -2
H8AB H 0.546676 0.753724 0.926493 0.094 Uiso 0.402(7) 1 calc R U P A -2
C9 C 0.2800(9) 0.8564(8) 0.5294(13) 0.095(5) Uani 0.598(7) 1 d D U P A 1
H9 H 0.266995 0.881114 0.489889 0.114 Uiso 0.598(7) 1 calc R U P A 1
C9A C 0.4865(13) 0.7138(9) 0.991(2) 0.079(5) Uani 0.402(7) 1 d D U P A -2
H9A H 0.494811 0.721999 1.045453 0.095 Uiso 0.402(7) 1 calc R U P A -2
C10 C 0.2478(11) 0.8169(9) 0.5345(15) 0.121(7) Uani 0.598(7) 1 d D U P A 1
H10C H 0.259755 0.791640 0.573471 0.145 Uiso 0.598(7) 1 calc R U P A 1
H10D H 0.211552 0.812395 0.499223 0.145 Uiso 0.598(7) 1 calc R U P A 1
C10A C 0.4643(14) 0.6711(11) 0.980(2) 0.093(8) Uani 0.402(7) 1 d D U P A -2
H10E H 0.454057 0.658555 0.928191 0.112 Uiso 0.402(7) 1 calc R U P A -2
H10F H 0.457228 0.650214 1.023499 0.112 Uiso 0.402(7) 1 calc R U P A -2
C11 C 0.3613(4) 0.7472(3) 0.7503(5) 0.0497(16) Uani 1 1 d . . . . .
C12 C 0.3313(4) 0.7392(4) 0.8170(6) 0.056(2) Uani 1 1 d . . . . .
C13 C 0.2924(5) 0.6969(4) 0.8175(6) 0.063(3) Uani 1 1 d . . . . .
H13 H 0.270378 0.691987 0.860594 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2856(4) 0.6624(3) 0.7564(5) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.3153(5) 0.6705(4) 0.6922(6) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.310737 0.646727 0.649720 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3518(5) 0.7135(4) 0.6898(6) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.370717 0.719598 0.644291 0.075 Uiso 1 1 calc R U . . .
C016 C 0.3146(7) 0.7666(5) 0.9447(7) 0.091(4) Uani 1 1 d . . . . .
H01C H 0.326367 0.732655 0.968334 0.109 Uiso 1 1 calc R U . . .
H01D H 0.269943 0.766937 0.930663 0.109 Uiso 1 1 calc R U . . .
C17 C 0.2465(4) 0.6162(3) 0.7607(5) 0.0469(17) Uani 1 1 d . . . . .
C18 C 0.1518(4) 0.500000 0.5555(5) 0.0272(14) Uani 1 2 d S T P . .
C19 C 0.1522(5) 0.500000 0.4681(5) 0.0314(17) Uani 1 2 d S T P . .
C20 C 0.1000(5) 0.500000 0.4163(5) 0.0323(18) Uani 1 2 d S T P . .
H20 H 0.061706 0.500000 0.435096 0.039 Uiso 1 2 calc R U P . .
C21 C 0.1032(5) 0.500000 0.3353(6) 0.038(2) Uani 1 2 d S T P . .
H21 H 0.067182 0.500000 0.298840 0.045 Uiso 1 2 calc R U P . .
C22 C 0.1602(5) 0.500000 0.3091(6) 0.0418(17) Uani 1 2 d S T P . .
C23 C 0.2125(6) 0.500000 0.3612(6) 0.054(3) Uani 1 2 d S T P . .
C24 C 0.2097(5) 0.500000 0.4430(6) 0.048(3) Uani 1 2 d S T P . .
H24 H 0.245553 0.500000 0.479712 0.057 Uiso 1 2 calc R U P . .
C25 C 0.3217(7) 0.500000 0.3804(9) 0.096(3) Uani 1 2 d S TU P . .
H25A H 0.323862 0.469040 0.414435 0.116 Uiso 0.5 1 calc R U P . .
H25B H 0.323862 0.530960 0.414435 0.116 Uiso 0.5 1 calc R U P . .
C26 C 0.3748(8) 0.500000 0.3331(8) 0.104(3) Uani 1 2 d DS TU P . .
H26 H 0.414346 0.500000 0.361643 0.124 Uiso 1 2 calc R U P . .
C27 C 0.3708(10) 0.500000 0.2570(8) 0.127(5) Uani 1 2 d DS TU P . .
H27A H 0.332086 0.500000 0.226052 0.153 Uiso 1 2 calc R U P . .
H27B H 0.406528 0.500000 0.232284 0.153 Uiso 1 2 calc R U P . .
C28 C 0.1634(5) 0.500000 0.2219(6) 0.0424(16) Uani 1 2 d S T P . .
C29 C 0.1851(9) 0.4601(7) 0.1839(9) 0.049(4) Uani 0.5 1 d . . P . .
C30 C 0.1871(8) 0.4601(7) 0.1047(8) 0.041(3) Uani 0.5 1 d . . P . .
H30 H 0.204120 0.431449 0.080982 0.050 Uiso 0.5 1 d R U P . .
C31 C 0.1646(5) 0.500000 0.0606(6) 0.0375(17) Uani 1 2 d S T P . .
C32 C 0.1433(8) 0.5470(7) 0.0946(8) 0.043(3) Uani 0.5 1 d . . P . .
H32 H 0.130937 0.576439 0.063574 0.052 Uiso 0.5 1 d R U P . .
C33 C 0.1425(9) 0.5460(7) 0.1772(9) 0.049(4) Uani 0.5 1 d . . P . .
H33 H 0.127714 0.574855 0.203109 0.059 Uiso 0.5 1 d R U P . .
C34 C 0.1662(5) 0.500000 -0.0258(6) 0.0385(19) Uani 1 2 d S T P . .
C35 C 0.2323(9) 0.3768(8) 0.2023(11) 0.079(3) Uani 0.5 1 d D U P . .
H35A H 0.257562 0.386595 0.161306 0.095 Uiso 0.5 1 calc R U P . .
H35B H 0.200522 0.352439 0.179410 0.095 Uiso 0.5 1 calc R U P . .
C36 C 0.2707(10) 0.3530(9) 0.2720(14) 0.090(4) Uani 0.5 1 d D U P . .
H36 H 0.259823 0.360378 0.322449 0.108 Uiso 0.5 1 calc R U P . .
C37 C 0.3175(9) 0.3233(9) 0.2689(15) 0.109(5) Uani 0.5 1 d D U P . .
H37A H 0.329924 0.314983 0.219678 0.131 Uiso 0.5 1 calc R U P . .
H37B H 0.339154 0.309936 0.315897 0.131 Uiso 0.5 1 calc R U P . .
C38 C 0.3334(6) 0.8096(5) 1.0047(8) 0.093(4) Uani 1 1 d . . . . .
H38 H 0.312743 0.812785 1.049432 0.112 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
Zn1 Zn1 Zn2 60.939(16) 6_565 . ?
O1 Zn1 Zn1 117.9(2) 8_465 6_565 ?
O1 Zn1 Zn2 74.17(17) 8_465 . ?
O3 Zn1 Zn1 138.42(19) . 6_565 ?
O3 Zn1 Zn2 125.24(17) . . ?
O3 Zn1 O1 101.8(3) . 8_465 ?
O3 Zn1 O7 120.0(2) . . ?
O3 Zn1 O14 106.6(2) . 6_566 ?
O7 Zn1 Zn1 37.47(14) . 6_565 ?
O7 Zn1 Zn2 34.79(18) . . ?
O7 Zn1 O1 108.7(3) . 8_465 ?
O7 Zn1 O14 115.2(2) . 6_566 ?
O14 Zn1 Zn1 77.77(16) 6_566 6_565 ?
O14 Zn1 Zn2 127.87(17) 6_566 . ?
O14 Zn1 O1 102.1(3) 6_566 8_465 ?
Zn1 Zn2 Zn1 58.12(3) 6_565 . ?
O2 Zn2 Zn1 78.32(16) 8_465 . ?
O2 Zn2 Zn1 78.32(16) 3_445 6_565 ?
O2 Zn2 Zn1 124.22(16) 8_465 6_565 ?
O2 Zn2 Zn1 124.22(16) 3_445 . ?
O2 Zn2 O2 103.9(3) 3_445 8_465 ?
O7 Zn2 Zn1 35.07(10) . 6_565 ?
O7 Zn2 Zn1 35.07(10) . . ?
O7 Zn2 O2 113.38(18) . 3_445 ?
O7 Zn2 O2 113.38(18) . 8_465 ?
O7 Zn2 O9 116.2(3) . . ?
O9 Zn2 Zn1 129.56(17) . . ?
O9 Zn2 Zn1 129.56(17) . 6_565 ?
O9 Zn2 O2 104.4(2) . 8_465 ?
O9 Zn2 O2 104.4(2) . 3_445 ?
O4 Zn3 O4 170.8(3) 6_565 . ?
O4 Zn3 O11 89.73(16) 6_565 . ?
O4 Zn3 O11 89.73(16) . . ?
O7 Zn3 O4 94.57(16) . . ?
O7 Zn3 O4 94.57(16) . 6_565 ?
O7 Zn3 O8 98.5(3) . . ?
O7 Zn3 O10 172.7(3) . . ?
O7 Zn3 O11 85.2(3) . . ?
O8 Zn3 O4 89.97(16) . . ?
O8 Zn3 O4 89.97(16) . 6_565 ?
O8 Zn3 O10 88.8(3) . . ?
O8 Zn3 O11 176.3(3) . . ?
O10 Zn3 O4 85.38(16) . . ?
O10 Zn3 O4 85.38(16) . 6_565 ?
O10 Zn3 O11 87.5(3) . . ?
C1 O1 Zn1 133.0(5) . 8_565 ?
C1 O2 Zn2 127.3(5) . 3 ?
C17 O3 Zn1 119.6(5) . . ?
C17 O4 Zn3 133.2(5) . . ?
C12 O5 C016 119.3(7) . . ?
C6 O6 C8 118.7(10) . . ?
C4 O6A C8A 119.4(15) . . ?
Zn1 O7 Zn1 105.1(3) . 6_565 ?
Zn1 O7 Zn3 108.3(2) 6_565 . ?
Zn1 O7 Zn3 108.3(2) . . ?
Zn2 O7 Zn1 110.1(2) . . ?
Zn2 O7 Zn1 110.1(2) . 6_565 ?
Zn2 O7 Zn3 114.4(3) . . ?
C18 O8 Zn3 141.9(7) . . ?
C18 O9 Zn2 121.4(6) . . ?
Zn3 O10 H10A 127.4 . . ?
Zn3 O10 H10B 128.1 . . ?
H10A O10 H10B 104.5 . . ?
Zn3 O11 H11A 128.0 . . ?
Zn3 O11 H11B 127.5 . . ?
H11A O11 H11B 104.4 . . ?
C23 O12 C25 118.6(10) . . ?
C29 O13 C35 117.8(13) . . ?
C34 O14 Zn1 129.6(5) . 6_564 ?
O1 C1 O2 125.7(7) . . ?
O1 C1 C2 115.6(7) . . ?
O2 C1 C2 118.7(7) . . ?
H01A C01D H01B 120.0 . . ?
C38 C01D H01A 120.0 . . ?
C38 C01D H01B 120.0 . . ?
C3 C2 C1 119.3(7) . . ?
C7 C2 C1 120.3(7) . . ?
C7 C2 C3 120.4(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 O6A 120.7(11) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(9) . . ?
C5 C4 O6A 118.3(10) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C11 119.5(8) . . ?
C6 C5 C4 119.7(8) . . ?
C6 C5 C11 120.6(8) . . ?
O6 C6 C5 118.2(8) . . ?
O6 C6 C7 121.9(9) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(8) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.9(8) . . ?
C6 C7 H7 120.0 . . ?
O6 C8 H8A 109.9 . . ?
O6 C8 H8B 109.9 . . ?
O6 C8 C9 108.8(13) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
O6A C8A H8AA 111.2 . . ?
O6A C8A H8AB 111.2 . . ?
O6A C8A C9A 103(2) . . ?
H8AA C8A H8AB 109.1 . . ?
C9A C8A H8AA 111.2 . . ?
C9A C8A H8AB 111.2 . . ?
C8 C9 H9 118.2 . . ?
C10 C9 C8 124(2) . . ?
C10 C9 H9 118.2 . . ?
C8A C9A H9A 112.4 . . ?
C10A C9A C8A 135(3) . . ?
C10A C9A H9A 112.4 . . ?
C9 C10 H10C 120.0 . . ?
C9 C10 H10D 120.0 . . ?
H10C C10 H10D 120.0 . . ?
C9A C10A H10E 120.0 . . ?
C9A C10A H10F 120.0 . . ?
H10E C10A H10F 120.0 . . ?
C12 C11 C5 118.3(8) . . ?
C16 C11 C5 122.7(8) . . ?
C16 C11 C12 118.9(8) . . ?
O5 C12 C11 117.3(7) . . ?
O5 C12 C13 124.0(8) . . ?
C13 C12 C11 118.6(8) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 C17 119.5(7) . . ?
C15 C14 C17 120.6(8) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(8) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 122.1(8) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O5 C016 H01C 109.5 . . ?
O5 C016 H01D 109.5 . . ?
O5 C016 C38 110.7(9) . . ?
H01C C016 H01D 108.1 . . ?
C38 C016 H01C 109.5 . . ?
C38 C016 H01D 109.5 . . ?
O3 C17 C14 115.5(7) . . ?
O4 C17 O3 124.5(7) . . ?
O4 C17 C14 119.9(7) . . ?
O8 C18 O9 127.5(9) . . ?
O8 C18 C19 117.9(9) . . ?
O9 C18 C19 114.6(9) . . ?
C20 C19 C18 122.3(9) . . ?
C20 C19 C24 122.0(9) . . ?
C24 C19 C18 115.7(9) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(9) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(10) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C28 118.9(10) . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 C28 120.1(10) . . ?
O12 C23 C22 115.9(10) . . ?
O12 C23 C24 123.9(11) . . ?
C22 C23 C24 120.3(11) . . ?
C19 C24 C23 117.9(10) . . ?
C19 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
O12 C25 H25A 109.6 . . ?
O12 C25 H25B 109.6 . . ?
O12 C25 C26 110.3(13) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26 117.1 . . ?
C27 C26 C25 125.7(18) . . ?
C27 C26 H26 117.1 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
C29 C28 C22 123.3(9) . . ?
C29 C28 C22 123.3(9) 6_565 . ?
C29 C28 C29 100.4(17) . 6_565 ?
C29 C28 C33 118.8(11) . . ?
C29 C28 C33 39.4(10) 6_565 . ?
C29 C28 C33 39.4(10) . 6_565 ?
C29 C28 C33 118.8(11) 6_565 6_565 ?
C33 C28 C22 117.9(8) . . ?
C33 C28 C22 117.9(8) 6_565 . ?
C33 C28 C33 109.3(16) 6_565 . ?
O13 C29 C28 110.6(12) . . ?
O13 C29 C30 126.5(16) . . ?
O13 C29 C32 127.3(16) . 6_565 ?
C28 C29 C30 122.9(16) . . ?
C28 C29 C32 109.5(14) . 6_565 ?
C30 C29 C32 35.4(9) . 6_565 ?
C33 C29 O13 102(2) 6_565 . ?
C33 C29 C28 76.8(17) 6_565 . ?
C33 C29 C30 92.4(18) 6_565 . ?
C33 C29 C32 57.0(14) 6_565 6_565 ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.4(15) . . ?
C31 C30 H30 120.0 . . ?
C32 C30 C29 90.8(16) 6_565 . ?
C32 C30 H30 102.7 6_565 . ?
C32 C30 C31 75.9(15) 6_565 . ?
C30 C31 C30 101.0(16) 6_565 . ?
C30 C31 C32 122.3(11) 6_565 6_565 ?
C30 C31 C32 122.3(11) . . ?
C30 C31 C32 41.0(9) 6_565 . ?
C30 C31 C32 41.0(9) . 6_565 ?
C30 C31 C34 120.5(8) . . ?
C30 C31 C34 120.5(8) 6_565 . ?
C32 C31 C32 113.4(14) 6_565 . ?
C32 C31 C34 116.9(7) 6_565 . ?
C32 C31 C34 116.9(7) . . ?
C31 C32 H30 84.3(11) . 6_565 ?
C31 C32 H32 122.0 . . ?
H32 C32 H30 79.3 . 6_565 ?
C33 C32 H30 107.0(14) . 6_565 ?
C33 C32 C31 115.7(14) . . ?
C33 C32 H32 122.3 . . ?
O13 C33 H33 71.5 6_565 . ?
C28 C33 O13 84.7(11) . 6_565 ?
C28 C33 C30 97.7(12) . 6_565 ?
C28 C33 H33 120.1 . . ?
C30 C33 O13 87.4(11) 6_565 6_565 ?
C30 C33 H33 133.4 6_565 . ?
C32 C33 O13 115.2(14) . 6_565 ?
C32 C33 C28 119.7(15) . . ?
C32 C33 C30 35.3(9) . 6_565 ?
C32 C33 H33 120.2 . . ?
O14 C34 O14 125.1(9) . 6_565 ?
O14 C34 C31 117.4(4) . . ?
O14 C34 C31 117.4(4) 6_565 . ?
O13 C35 H35A 110.8 . . ?
O13 C35 H35B 110.8 . . ?
O13 C35 C36 104.8(16) . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C35 C36 H36 117.2 . . ?
C37 C36 C35 125.5(19) . . ?
C37 C36 H36 117.2 . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C01D C38 C016 121.5(12) . . ?
C01D C38 H38 119.2 . . ?
C016 C38 H38 119.2 . . ?
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 Zn1 3.0488(14) 6_565 ?
Zn1 Zn2 3.1383(11) . ?
Zn1 O1 1.965(6) 8_465 ?
Zn1 O3 1.920(5) . ?
Zn1 O7 1.921(4) . ?
Zn1 O14 1.949(5) 6_566 ?
Zn2 O2 1.962(5) 3_445 ?
Zn2 O2 1.962(5) 8_465 ?
Zn2 O7 1.907(6) . ?
Zn2 O9 1.954(6) . ?
Zn3 O4 2.134(6) . ?
Zn3 O4 2.134(6) 6_565 ?
Zn3 O7 2.014(6) . ?
Zn3 O8 2.034(7) . ?
Zn3 O10 2.074(9) . ?
Zn3 O11 2.180(9) . ?
O1 C1 1.246(9) . ?
O2 C1 1.250(9) . ?
O3 C17 1.287(9) . ?
O4 C17 1.248(10) . ?
O5 C12 1.362(11) . ?
O5 C016 1.402(12) . ?
O6 C6 1.372(13) . ?
O6 C8 1.410(19) . ?
O6A C4 1.414(18) . ?
O6A C8A 1.45(3) . ?
O8 C18 1.218(12) . ?
O9 C18 1.275(12) . ?
O10 H10A 0.8703 . ?
O10 H10B 0.8705 . ?
O11 H11A 0.8705 . ?
O11 H11B 0.8695 . ?
O12 C23 1.365(14) . ?
O12 C25 1.435(18) . ?
O13 C29 1.32(2) . ?
O13 C35 1.48(2) . ?
O14 C34 1.252(7) . ?
C1 C2 1.487(10) . ?
C01D H01A 0.9500 . ?
C01D H01B 0.9500 . ?
C01D C38 1.319(17) . ?
C2 C3 1.391(11) . ?
C2 C7 1.389(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(13) . ?
C5 C6 1.385(12) . ?
C5 C11 1.501(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.55(2) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.55(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.26(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.22(2) . ?
C10 H10C 0.9500 . ?
C10 H10D 0.9500 . ?
C10A H10E 0.9500 . ?
C10A H10F 0.9500 . ?
C11 C12 1.417(12) . ?
C11 C16 1.354(12) . ?
C12 C13 1.396(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(12) . ?
C14 C15 1.376(11) . ?
C14 C17 1.486(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(11) . ?
C16 H16 0.9500 . ?
C016 H01C 0.9900 . ?
C016 H01D 0.9900 . ?
C016 C38 1.537(15) . ?
C18 C19 1.504(12) . ?
C19 C20 1.367(14) . ?
C19 C24 1.402(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(15) . ?
C22 C23 1.372(16) . ?
C22 C28 1.511(13) . ?
C23 C24 1.416(14) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.52(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.300(2) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C28 C29 1.345(18) 6_565 ?
C28 C29 1.345(18) . ?
C28 C33 1.459(18) . ?
C28 C33 1.459(18) 6_565 ?
C29 C30 1.369(19) . ?
C29 C32 1.70(2) 6_565 ?
C29 C33 0.95(2) 6_565 ?
C30 H30 0.9499 . ?
C30 C31 1.338(17) . ?
C30 C32 0.98(2) 6_565 ?
C31 C32 1.456(17) . ?
C31 C32 1.456(17) 6_565 ?
C31 C34 1.491(13) . ?
C32 H32 0.9501 . ?
C32 C33 1.424(19) . ?
C33 H33 0.9501 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.51(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.300(2) . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C38 H38 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
Zn1 O1 C1 O2 -9.2(14) 8_565 . . . ?
Zn1 O1 C1 C2 170.0(6) 8_565 . . . ?
Zn1 O3 C17 O4 -5.3(13) . . . . ?
Zn1 O3 C17 C14 176.2(6) . . . . ?
Zn1 O14 C34 O14 -3.3(18) 6_564 . . 6_565 ?
Zn1 O14 C34 C31 174.6(7) 6_564 . . . ?
Zn2 O2 C1 O1 -5.4(12) 3 . . . ?
Zn2 O2 C1 C2 175.5(5) 3 . . . ?
Zn2 O9 C18 O8 0.000(2) . . . . ?
Zn2 O9 C18 C19 180.000(1) . . . . ?
Zn3 O4 C17 O3 -35.1(14) . . . . ?
Zn3 O4 C17 C14 143.4(7) . . . . ?
Zn3 O8 C18 O9 0.000(3) . . . . ?
Zn3 O8 C18 C19 180.000(2) . . . . ?
O1 C1 C2 C3 -1.0(12) . . . . ?
O1 C1 C2 C7 -178.9(8) . . . . ?
O2 C1 C2 C3 178.2(8) . . . . ?
O2 C1 C2 C7 0.3(11) . . . . ?
O5 C12 C13 C14 -176.9(11) . . . . ?
O5 C016 C38 C01D -10(2) . . . . ?
O6 C6 C7 C2 179.2(10) . . . . ?
O6 C8 C9 C10 2(4) . . . . ?
O6A C4 C5 C6 -175.1(13) . . . . ?
O6A C4 C5 C11 0.7(18) . . . . ?
O6A C8A C9A C10A 30(5) . . . . ?
O8 C18 C19 C20 180.000(2) . . . . ?
O8 C18 C19 C24 0.000(2) . . . . ?
O9 C18 C19 C20 0.000(2) . . . . ?
O9 C18 C19 C24 180.000(2) . . . . ?
O12 C23 C24 C19 180.000(2) . . . . ?
O12 C25 C26 C27 0.000(2) . . . . ?
O13 C29 C30 C31 179.2(18) . . . . ?
O13 C29 C30 C32 105(2) . . . 6_565 ?
O13 C35 C36 C37 -155(3) . . . . ?
C1 C2 C3 C4 -178.7(9) . . . . ?
C1 C2 C7 C6 177.7(8) . . . . ?
C2 C3 C4 O6A 176.1(13) . . . . ?
C2 C3 C4 C5 0.7(16) . . . . ?
C3 C2 C7 C6 -0.2(13) . . . . ?
C3 C4 C5 C6 0.4(16) . . . . ?
C3 C4 C5 C11 176.2(9) . . . . ?
C4 O6A C8A C9A 167(2) . . . . ?
C4 C5 C6 O6 -179.4(10) . . . . ?
C4 C5 C6 C7 -1.4(14) . . . . ?
C4 C5 C11 C12 57.4(13) . . . . ?
C4 C5 C11 C16 -118.2(12) . . . . ?
C5 C6 C7 C2 1.3(13) . . . . ?
C5 C11 C12 O5 3.8(15) . . . . ?
C5 C11 C12 C13 -176.3(9) . . . . ?
C5 C11 C16 C15 173.2(10) . . . . ?
C6 O6 C8 C9 -176.3(15) . . . . ?
C6 C5 C11 C12 -126.8(10) . . . . ?
C6 C5 C11 C16 57.6(14) . . . . ?
C7 C2 C3 C4 -0.8(15) . . . . ?
C8 O6 C6 C5 168.0(14) . . . . ?
C8 O6 C6 C7 -10(2) . . . . ?
C8A O6A C4 C3 16(3) . . . . ?
C8A O6A C4 C5 -168(2) . . . . ?
C11 C5 C6 O6 4.8(14) . . . . ?
C11 C5 C6 C7 -177.2(8) . . . . ?
C11 C12 C13 C14 3.1(17) . . . . ?
C12 O5 C016 C38 179.8(11) . . . . ?
C12 C11 C16 C15 -2.3(17) . . . . ?
C12 C13 C14 C15 -2.9(17) . . . . ?
C12 C13 C14 C17 176.7(10) . . . . ?
C13 C14 C15 C16 0.0(17) . . . . ?
C13 C14 C17 O3 5.5(14) . . . . ?
C13 C14 C17 O4 -173.1(10) . . . . ?
C14 C15 C16 C11 2.6(18) . . . . ?
C15 C14 C17 O3 -174.9(9) . . . . ?
C15 C14 C17 O4 6.5(15) . . . . ?
C16 C11 C12 O5 179.5(10) . . . . ?
C16 C11 C12 C13 -0.5(16) . . . . ?
C016 O5 C12 C11 -178.7(11) . . . . ?
C016 O5 C12 C13 1.3(18) . . . . ?
C17 C14 C15 C16 -179.6(10) . . . . ?
C18 C19 C20 C21 180.000(2) . . . . ?
C18 C19 C24 C23 180.000(2) . . . . ?
C19 C20 C21 C22 0.000(2) . . . . ?
C20 C19 C24 C23 0.000(2) . . . . ?
C20 C21 C22 C23 0.000(2) . . . . ?
C20 C21 C22 C28 180.000(1) . . . . ?
C21 C22 C23 O12 180.000(1) . . . . ?
C21 C22 C23 C24 0.000(2) . . . . ?
C21 C22 C28 C29 -113.2(14) . . . . ?
C21 C22 C28 C29 113.2(14) . . . 6_565 ?
C21 C22 C28 C33 -67.4(12) . . . 6_565 ?
C21 C22 C28 C33 67.4(12) . . . . ?
C22 C23 C24 C19 0.000(2) . . . . ?
C22 C28 C29 O13 -3(2) . . . . ?
C22 C28 C29 C30 179.1(15) . . . . ?
C22 C28 C29 C32 142.2(12) . . . 6_565 ?
C22 C28 C29 C33 94.8(17) . . . 6_565 ?
C22 C28 C33 O13 65.6(12) . . . 6_565 ?
C22 C28 C33 C30 152.2(11) . . . 6_565 ?
C22 C28 C33 C32 -178.4(14) . . . . ?
C23 O12 C25 C26 180.000(1) . . . . ?
C23 C22 C28 C29 -66.8(14) . . . 6_565 ?
C23 C22 C28 C29 66.8(14) . . . . ?
C23 C22 C28 C33 112.6(12) . . . 6_565 ?
C23 C22 C28 C33 -112.6(12) . . . . ?
C24 C19 C20 C21 0.000(2) . . . . ?
C25 O12 C23 C22 180.000(1) . . . . ?
C25 O12 C23 C24 0.000(2) . . . . ?
C28 C22 C23 O12 0.000(1) . . . . ?
C28 C22 C23 C24 180.000(1) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C28 C29 C30 C32 -77(2) . . . 6_565 ?
C29 O13 C35 C36 158.9(19) . . . . ?
C29 C28 C29 O13 139.3(11) 6_565 . . . ?
C29 C28 C29 C30 -39(3) 6_565 . . . ?
C29 C28 C29 C32 -75.7(19) 6_565 . . 6_565 ?
C29 C28 C29 C33 -123.2(16) 6_565 . . 6_565 ?
C29 C28 C33 O13 -113.8(14) . . . 6_565 ?
C29 C28 C33 O13 -43.9(14) 6_565 . . 6_565 ?
C29 C28 C33 C30 42.7(14) 6_565 . . 6_565 ?
C29 C28 C33 C30 -27(2) . . . 6_565 ?
C29 C28 C33 C32 72.2(19) 6_565 . . . ?
C29 C28 C33 C32 2(3) . . . . ?
C29 C30 C31 C30 45(2) . . . 6_565 ?
C29 C30 C31 C32 -82.5(19) . . . 6_565 ?
C29 C30 C31 C32 7(3) . . . . ?
C29 C30 C31 C34 -179.5(15) . . . . ?
C30 C31 C32 C33 -6(2) . . . . ?
C30 C31 C32 C33 -73.2(18) 6_565 . . . ?
C30 C31 C34 O14 154.6(12) 6_565 . . . ?
C30 C31 C34 O14 -27.4(17) 6_565 . . 6_565 ?
C30 C31 C34 O14 27.4(17) . . . . ?
C30 C31 C34 O14 -154.6(12) . . . 6_565 ?
C31 C32 C33 O13 99.9(17) . . . 6_565 ?
C31 C32 C33 C28 1(2) . . . . ?
C31 C32 C33 C30 58.7(16) . . . 6_565 ?
C32 C29 C30 C31 74.1(19) 6_565 . . . ?
C32 C30 C31 C30 127.4(14) 6_565 . . 6_565 ?
C32 C30 C31 C32 89(2) 6_565 . . . ?
C32 C30 C31 C34 -97.0(15) 6_565 . . . ?
C32 C31 C32 C33 40(2) 6_565 . . . ?
C32 C31 C34 O14 19.5(16) . . . 6_565 ?
C32 C31 C34 O14 -19.5(16) 6_565 . . . ?
C32 C31 C34 O14 -158.6(12) . . . . ?
C32 C31 C34 O14 158.6(12) 6_565 . . 6_565 ?
C33 C28 C29 O13 176.6(14) . . . . ?
C33 C28 C29 O13 -98(2) 6_565 . . . ?
C33 C28 C29 C30 84(2) 6_565 . . . ?
C33 C28 C29 C30 -2(3) . . . . ?
C33 C28 C29 C32 47.4(14) 6_565 . . 6_565 ?
C33 C28 C29 C32 -38(2) . . . 6_565 ?
C33 C28 C29 C33 -86(2) . . . 6_565 ?
C33 C28 C33 O13 -156.0(10) 6_565 . . 6_565 ?
C33 C28 C33 C30 -69.4(18) 6_565 . . 6_565 ?
C33 C28 C33 C32 -40(3) 6_565 . . . ?
C33 C29 C30 C31 73(2) 6_565 . . . ?
C33 C29 C30 C32 -1(2) 6_565 . . 6_565 ?
C34 C31 C32 C33 -179.8(14) . . . . ?
C35 O13 C29 C28 -177.9(16) . . . . ?
C35 O13 C29 C30 0(3) . . . . ?
C35 O13 C29 C32 45(3) . . . 6_565 ?
C35 O13 C29 C33 102(2) . . . 6_565 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.020 1931 523 '14 DMF'
2 0.000 0.500 0.000 129 49 '4 H2O'
3 0.500 0.500 0.059 1931 523 '14 DMF'
4 0.500 0.000 0.000 129 49 '4 H2O'
