#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:35:31 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569212.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_1569212
loop_
_publ_author_name
'Zhang, Shengbo'
'Xue, Yingying'
'Wu, Yanfen'
'Zhang, Yu-Xiao'
'Tan, Ting'
'Niu, Zhiqiang'
_publ_section_title
;
 PET recycling under mild conditions via substituent-modulated
 intramolecular hydrolysis.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6558
_journal_page_last               6563
_journal_paper_doi               10.1039/d3sc01161e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C25 H28 N6 O9 Zn2'
_chemical_formula_sum            'C25 H28 N6 O9 Zn2'
_chemical_formula_weight         687.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-08 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.808(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9701(3)
_cell_length_b                   17.0535(3)
_cell_length_c                   8.0230(2)
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.0020
_cell_measurement_theta_min      5.1470
_cell_volume                     2706.98(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -20.00   1.00    1.00    --  -42.06 -57.00-150.00   94
  2  ω    -76.00 -22.00   1.00    1.00    --  -42.06 125.00 -30.00   54
  3  ω    -69.00  25.00   1.00    1.00    --  -42.06  57.00   0.00   94
  4  ω     14.00  51.00   1.00    1.00    --   42.06  57.00 150.00   37
  5  ω    131.00 165.00   1.00    1.00    --   89.04  77.00  60.00   34
  6  ω     31.00  97.00   1.00    1.00    --   89.04-125.00-120.00   66
  7  ω    113.00 154.00   1.00    1.00    --   89.04  77.00-180.00   41
  8  ω     21.00  55.00   1.00    1.00    --   89.04 -45.00  30.00   34
  9  ω     23.00 121.00   1.00    1.00    --   89.04 -77.00   0.00   98
 10  ω     60.00 104.00   1.00    1.00    --   89.04 -45.00  30.00   44
 11  ω    105.00 132.00   1.00    1.00    --   89.04  77.00   0.00   27
 12  ω     60.00 145.00   1.00    1.00    --   89.04  61.00 -30.00   85
 13  ω     32.00 112.00   1.00    1.00    --   89.04-125.00-150.00   80
 14  ω     64.00 112.00   1.00    1.00    --   89.04-125.00  30.00   48
 15  ω     66.00 160.00   1.00    1.00    --   89.04  61.00-120.00   94
 16  ω    103.00 143.00   1.00    1.00    --   89.04  45.00 120.00   40
 17  ω     41.00  84.00   1.00    1.00    --   89.04 -95.00 -90.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268050000
_diffrn_orient_matrix_UB_12      -0.0672105000
_diffrn_orient_matrix_UB_13      -0.1009353000
_diffrn_orient_matrix_UB_21      0.0341914000
_diffrn_orient_matrix_UB_22      0.0602251000
_diffrn_orient_matrix_UB_23      -0.1041202000
_diffrn_orient_matrix_UB_31      0.0646104000
_diffrn_orient_matrix_UB_32      -0.0040096000
_diffrn_orient_matrix_UB_33      0.1286038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17712
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.115
_diffrn_reflns_theta_max         65.115
_diffrn_reflns_theta_min         4.470
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0445
_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)+(0.0648P)²+3.1194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3935
_reflns_number_total             4551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01161e2.cif
_cod_data_source_block           zn2l2(no3)
_cod_depositor_comments
'Adding full bibliography for 1569205--1569212.cif.'
_cod_database_code               1569212
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H O N Zn'
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5A-N5
 1.3 with sigma of 0.02
 C24-C23A
 1.5 with sigma of 0.02
 C23A-C22
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C20A)
Uanis(C23) = Uanis(C23A)
4. Others
 Sof(Zn2)=1-FVAR(1)
 Sof(Zn2A)=FVAR(1)
 Sof(Zn1A)=1-FVAR(2)
 Sof(Zn1)=FVAR(2)
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H21C)=Sof(H21D)=1-FVAR(3)
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(H21A)=Sof(H21B)=FVAR(3)
 Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(4)
 Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(4)
 Fixed Sof: O4(0.5) O5(0.5) O9(0.5) H9(0.5) O10(0.5) H10(0.5) O5A(0.5)
 O4A(0.5) H22A(0.5) H22B(0.5) H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D), C20(H20A,H20B), C20A(H20C,H20D), C21(H21A,
 H21B), C21(H21C,H21D), C22(H22A,H22B), C23(H23A,H23B), C23A(H23C,H23D),
 C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9A), C12(H12), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.913
loop_
_space_group_symop_operation_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_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 0.2028(3) 0.56311(15) 0.5897(10) 0.0285(9) Uani 0.500(17) 1 d . . P A 1
Zn1A Zn 0.1828(3) 0.56759(11) 0.5377(7) 0.0248(6) Uani 0.500(17) 1 d . . P A 2
Zn2 Zn 0.31276(9) 0.47995(11) 0.4041(8) 0.0261(7) Uani 0.502(11) 1 d . . P A 2
Zn2A Zn 0.31861(8) 0.47192(11) 0.4810(8) 0.0263(6) Uani 0.498(11) 1 d . . P A 1
O1 O 0.28897(9) 0.58540(11) 0.5073(2) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.22189(9) 0.45664(11) 0.5077(3) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.15715(11) 0.59043(18) 0.2916(3) 0.0591(7) Uani 1 1 d . . . A 2
O4 O 0.0739(3) 0.6064(5) 0.0938(7) 0.090(2) Uani 0.5 1 d . U P A 2
O5 O 0.0615(2) 0.6232(3) 0.3495(7) 0.0441(11) Uani 0.5 1 d . U P A 2
O6 O 0.38447(13) 0.45382(14) 0.6781(3) 0.0553(6) Uani 1 1 d . . . A 1
O7 O 0.32655(14) 0.3719(2) 0.7996(4) 0.0861(11) Uani 1 1 d . . . . .
O8 O 0.43066(17) 0.3582(2) 0.8230(6) 0.1039(12) Uani 1 1 d . U . . .
O9 O 0.2545(2) 0.5227(3) 0.8300(5) 0.0379(10) Uani 0.5 1 d . . P A 1
H9 H 0.282061 0.487746 0.810415 0.057 Uiso 0.5 1 calc R U P A 1
O10 O 0.25794(19) 0.5202(2) 0.1673(5) 0.0337(9) Uani 0.5 1 d . . P A 2
H10 H 0.220887 0.539602 0.184810 0.051 Uiso 0.5 1 calc R U P A 2
O5A O 0.0492(2) 0.6166(3) 0.2379(8) 0.0513(13) Uani 0.5 1 d D . P A 1
O4A O 0.0970(3) 0.5143(3) 0.1547(7) 0.0689(16) Uani 0.5 1 d . U P A 1
N1 N 0.18891(13) 0.67767(14) 0.6459(3) 0.0351(6) Uani 1 1 d . . . . .
N2 N 0.10882(12) 0.52521(15) 0.6471(4) 0.0414(6) Uani 1 1 d . . . . .
N3 N 0.31765(12) 0.36515(14) 0.3549(3) 0.0346(6) Uani 1 1 d . . . . .
N4 N 0.39834(12) 0.51937(14) 0.3488(3) 0.0361(6) Uani 1 1 d . . . . .
N5 N 0.09799(15) 0.5871(2) 0.2350(3) 0.0543(8) Uani 1 1 d D . . . .
N6 N 0.38265(13) 0.39357(15) 0.7663(3) 0.0377(6) Uani 1 1 d . . . . .
C1 C 0.41268(17) 0.87973(19) 0.4112(4) 0.0431(8) Uani 1 1 d . . . . .
H1A H 0.458411 0.881933 0.473376 0.065 Uiso 1 1 calc R U . . .
H1B H 0.385089 0.921543 0.450788 0.065 Uiso 1 1 calc R U . . .
H1C H 0.414880 0.886704 0.290843 0.065 Uiso 1 1 calc R U . . .
C2 C 0.38134(15) 0.80115(17) 0.4400(4) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.32221(15) 0.79596(17) 0.5108(3) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.302108 0.843005 0.543553 0.038 Uiso 1 1 calc R U . . .
C4 C 0.29046(14) 0.72445(16) 0.5366(3) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.31844(13) 0.65317(16) 0.4869(3) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.37993(14) 0.65800(17) 0.4161(3) 0.0309(6) Uani 1 1 d . . . . .
C7 C 0.40957(14) 0.73109(17) 0.3963(3) 0.0330(6) Uani 1 1 d . . . . .
H7 H 0.451034 0.732827 0.350713 0.040 Uiso 1 1 calc R U . . .
C8 C 0.23043(14) 0.73114(16) 0.6181(3) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.220726 0.782161 0.655910 0.036 Uiso 1 1 calc R U . . .
C9 C 0.41541(15) 0.59170(18) 0.3549(3) 0.0330(6) Uani 1 1 d . . . . .
H9A H 0.456700 0.603707 0.314081 0.040 Uiso 1 1 calc R U . . .
C10 C 0.08889(18) 0.1664(2) 0.5850(5) 0.0503(8) Uani 1 1 d . . . . .
H10A H 0.043985 0.166066 0.518250 0.075 Uiso 1 1 calc R U . . .
H10B H 0.084316 0.159762 0.704272 0.075 Uiso 1 1 calc R U . . .
H10C H 0.115913 0.123231 0.548562 0.075 Uiso 1 1 calc R U . . .
C11 C 0.12350(15) 0.24345(18) 0.5602(4) 0.0378(7) Uani 1 1 d . . . . .
C12 C 0.18277(15) 0.24785(17) 0.4904(4) 0.0362(7) Uani 1 1 d . . . . .
H12 H 0.201556 0.200553 0.454730 0.043 Uiso 1 1 calc R U . . .
C13 C 0.21673(14) 0.31795(17) 0.4692(3) 0.0306(6) Uani 1 1 d . . . . .
C14 C 0.19029(13) 0.38970(17) 0.5225(4) 0.0308(6) Uani 1 1 d . . . . .
C15 C 0.12907(14) 0.38578(18) 0.5922(4) 0.0387(7) Uani 1 1 d . . . . .
C16 C 0.09759(15) 0.31354(18) 0.6087(4) 0.0414(7) Uani 1 1 d . . . . .
H16 H 0.056378 0.312663 0.655475 0.050 Uiso 1 1 calc R U . . .
C17 C 0.27636(16) 0.31128(18) 0.3873(4) 0.0385(7) Uani 1 1 d . . . . .
H17 H 0.286546 0.259918 0.352443 0.046 Uiso 1 1 calc R U . . .
C18 C 0.09354(17) 0.4532(2) 0.6483(6) 0.0632(12) Uani 1 1 d . . . . .
H18 H 0.052883 0.441483 0.692445 0.076 Uiso 1 1 calc R U . . .
C19 C 0.13121(17) 0.7018(2) 0.7308(4) 0.0462(8) Uani 1 1 d . . . . .
H19A H 0.145380 0.748318 0.800445 0.055 Uiso 0.513(5) 1 calc R U P B 1
H19B H 0.094476 0.718865 0.642842 0.055 Uiso 0.513(5) 1 calc R U P B 1
H19C H 0.138667 0.684500 0.849649 0.055 Uiso 0.487(5) 1 calc R U P B 2
H19D H 0.127190 0.759625 0.728865 0.055 Uiso 0.487(5) 1 calc R U P B 2
C20 C 0.0710(3) 0.6679(4) 0.6480(8) 0.0364(9) Uani 0.487(5) 1 d . . P B 2
H20A H 0.072863 0.666505 0.525377 0.044 Uiso 0.487(5) 1 calc R U P B 2
H20B H 0.031961 0.700839 0.667569 0.044 Uiso 0.487(5) 1 calc R U P B 2
C20A C 0.1030(3) 0.6459(4) 0.8364(7) 0.0364(9) Uani 0.513(5) 1 d . . P B 1
H20C H 0.072678 0.672849 0.905866 0.044 Uiso 0.513(5) 1 calc R U P B 1
H20D H 0.139600 0.620121 0.912635 0.044 Uiso 0.513(5) 1 calc R U P B 1
C21 C 0.06005(18) 0.5797(2) 0.7146(7) 0.0746(15) Uani 1 1 d . . . . .
H21A H 0.030188 0.549668 0.780271 0.090 Uiso 0.513(5) 1 calc R U P B 1
H21B H 0.031494 0.605978 0.620479 0.090 Uiso 0.513(5) 1 calc R U P B 1
H21C H 0.067548 0.578769 0.839158 0.090 Uiso 0.487(5) 1 calc R U P B 2
H21D H 0.013129 0.562398 0.676656 0.090 Uiso 0.487(5) 1 calc R U P B 2
C22 C 0.44427(16) 0.46517(19) 0.2739(5) 0.0441(8) Uani 1 1 d D . . . .
H22A H 0.491352 0.483664 0.303902 0.053 Uiso 0.5 1 calc R U P C 1
H22B H 0.433442 0.467267 0.149862 0.053 Uiso 0.5 1 calc R U P C 1
C23 C 0.4399(2) 0.3808(2) 0.3304(6) 0.0467(11) Uani 0.816(6) 1 d . . P D 1
H23A H 0.445760 0.379576 0.454906 0.056 Uiso 0.816(6) 1 calc R U P D 1
H23B H 0.477819 0.351109 0.293352 0.056 Uiso 0.816(6) 1 calc R U P D 1
C23A C 0.4001(8) 0.4113(8) 0.171(2) 0.0467(11) Uani 0.184(6) 1 d D . P D 2
H23C H 0.424391 0.391468 0.080266 0.056 Uiso 0.184(6) 1 calc R U P D 2
H23D H 0.360313 0.441060 0.117484 0.056 Uiso 0.184(6) 1 calc R U P D 2
C24 C 0.37414(19) 0.3394(2) 0.2647(5) 0.0511(9) Uani 1 1 d D . . . .
H24A H 0.362434 0.350453 0.143134 0.061 Uiso 0.5 1 calc R U P D 1
H24B H 0.380402 0.282048 0.278546 0.061 Uiso 0.5 1 calc R U P D 1
C25 C 0.2485(5) 0.4769(6) 0.0180(11) 0.056(3) Uani 0.5 1 d . . P A 2
H25A H 0.292106 0.456192 -0.005224 0.084 Uiso 0.5 1 calc R U P A 2
H25B H 0.229334 0.510795 -0.074972 0.084 Uiso 0.5 1 calc R U P A 2
H25C H 0.217539 0.433238 0.029505 0.084 Uiso 0.5 1 calc R U P A 2
C26 C 0.2239(5) 0.5012(6) 0.9733(11) 0.053(2) Uani 0.5 1 d . . P A 1
H26A H 0.191860 0.542081 0.996303 0.079 Uiso 0.5 1 calc R U P A 1
H26B H 0.258837 0.495452 1.070757 0.079 Uiso 0.5 1 calc R U P A 1
H26C H 0.199844 0.451410 0.951513 0.079 Uiso 0.5 1 calc R U P A 1
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
O1 Zn1 Zn2A 42.24(10) . . ?
O1 Zn1 O2 81.30(12) . . ?
O1 Zn1 O9 91.6(4) . . ?
O1 Zn1 N1 92.34(12) . . ?
O1 Zn1 N2 170.6(3) . . ?
O2 Zn1 Zn2A 40.76(9) . . ?
O2 Zn1 O9 85.1(3) . . ?
O2 Zn1 N1 172.1(3) . . ?
O2 Zn1 N2 90.51(13) . . ?
O9 Zn1 Zn2A 78.6(3) . . ?
N1 Zn1 Zn2A 133.91(17) . . ?
N1 Zn1 O9 99.9(3) . . ?
N1 Zn1 N2 95.43(17) . . ?
N2 Zn1 Zn2A 130.58(11) . . ?
N2 Zn1 O9 92.3(2) . . ?
O2 Zn1A O1 74.23(16) . . ?
O3 Zn1A O1 89.17(11) . . ?
O3 Zn1A O2 96.46(18) . . ?
O3 Zn1A N1 103.3(2) . . ?
N1 Zn1A O1 85.31(19) . . ?
N1 Zn1A O2 151.3(4) . . ?
N2 Zn1A O1 154.6(4) . . ?
N2 Zn1A O2 91.95(12) . . ?
N2 Zn1A O3 113.9(4) . . ?
N2 Zn1A N1 98.74(12) . . ?
O1 Zn2 O2 75.62(11) . . ?
O1 Zn2 O10 87.70(18) . . ?
O2 Zn2 O10 92.59(17) . . ?
N3 Zn2 O1 162.2(3) . . ?
N3 Zn2 O2 87.79(12) . . ?
N3 Zn2 O10 99.7(2) . . ?
N4 Zn2 O1 92.74(10) . . ?
N4 Zn2 O2 167.0(2) . . ?
N4 Zn2 O10 92.6(3) . . ?
N4 Zn2 N3 103.02(12) . . ?
O1 Zn2A Zn1 40.24(7) . . ?
O1 Zn2A N3 153.5(3) . . ?
O1 Zn2A N4 86.55(14) . . ?
O2 Zn2A Zn1 40.68(9) . . ?
O2 Zn2A O1 79.27(9) . . ?
O2 Zn2A N3 89.58(10) . . ?
O2 Zn2A N4 152.0(3) . . ?
O6 Zn2A Zn1 107.9(3) . . ?
O6 Zn2A O1 103.9(2) . . ?
O6 Zn2A O2 116.9(3) . . ?
O6 Zn2A N3 102.56(17) . . ?
O6 Zn2A N4 89.81(12) . . ?
N3 Zn2A Zn1 129.45(14) . . ?
N3 Zn2A N4 92.71(18) . . ?
N4 Zn2A Zn1 126.03(14) . . ?
Zn1 O1 Zn2A 97.52(14) . . ?
Zn2 O1 Zn1A 101.73(10) . . ?
C5 O1 Zn1 129.69(19) . . ?
C5 O1 Zn1A 126.27(18) . . ?
C5 O1 Zn2 125.75(19) . . ?
C5 O1 Zn2A 132.67(18) . . ?
Zn1 O2 Zn2A 98.56(16) . . ?
Zn1A O2 Zn2 103.21(12) . . ?
C14 O2 Zn1 130.27(19) . . ?
C14 O2 Zn1A 126.0(2) . . ?
C14 O2 Zn2 129.77(18) . . ?
C14 O2 Zn2A 127.39(18) . . ?
N5 O3 Zn1A 117.8(2) . . ?
N6 O6 Zn2A 121.6(2) . . ?
Zn1 O9 H9 107.7 . . ?
C26 O9 Zn1 126.5(5) . . ?
C26 O9 H9 109.5 . . ?
Zn2 O10 H10 109.2 . . ?
C25 O10 Zn2 125.2(5) . . ?
C25 O10 H10 109.5 . . ?
C8 N1 Zn1 122.6(2) . . ?
C8 N1 Zn1A 125.5(2) . . ?
C8 N1 C19 116.7(3) . . ?
C19 N1 Zn1 120.6(2) . . ?
C19 N1 Zn1A 116.3(2) . . ?
C18 N2 Zn1 121.7(2) . . ?
C18 N2 Zn1A 124.0(2) . . ?
C18 N2 C21 115.4(3) . . ?
C21 N2 Zn1 122.3(2) . . ?
C21 N2 Zn1A 120.0(2) . . ?
C17 N3 Zn2 127.6(2) . . ?
C17 N3 Zn2A 119.4(2) . . ?
C17 N3 C24 116.0(3) . . ?
C24 N3 Zn2 116.4(2) . . ?
C24 N3 Zn2A 122.5(2) . . ?
C9 N4 Zn2 124.3(2) . . ?
C9 N4 Zn2A 123.1(2) . . ?
C9 N4 C22 116.1(3) . . ?
C22 N4 Zn2 119.2(2) . . ?
C22 N4 Zn2A 119.78(19) . . ?
O3 N5 O4 125.5(4) . . ?
O3 N5 O5 107.7(3) . . ?
O4 N5 O5 108.7(5) . . ?
O5A N5 O4A 117.4(5) . . ?
O7 N6 O6 117.5(3) . . ?
O8 N6 O6 123.9(3) . . ?
O8 N6 O7 118.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 116.7(3) . . ?
C7 C2 C1 122.3(3) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.0(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C8 114.7(3) . . ?
C5 C4 C8 125.3(3) . . ?
O1 C5 C4 121.2(2) . . ?
O1 C5 C6 121.6(2) . . ?
C4 C5 C6 117.2(2) . . ?
C5 C6 C9 125.2(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 C9 114.9(3) . . ?
C2 C7 C6 123.1(3) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N1 C8 C4 128.5(3) . . ?
N1 C8 H8 115.7 . . ?
C4 C8 H8 115.7 . . ?
N4 C9 C6 128.5(3) . . ?
N4 C9 H9A 115.7 . . ?
C6 C9 H9A 115.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 C16 116.3(3) . . ?
C16 C11 C10 121.4(3) . . ?
C11 C12 H12 118.2 . . ?
C11 C12 C13 123.7(3) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 C17 115.7(3) . . ?
C14 C13 C17 124.7(3) . . ?
O2 C14 C13 121.1(3) . . ?
O2 C14 C15 121.8(3) . . ?
C15 C14 C13 117.1(3) . . ?
C14 C15 C18 124.7(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 C18 115.0(3) . . ?
C11 C16 C15 123.1(3) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N3 C17 C13 129.0(3) . . ?
N3 C17 H17 115.5 . . ?
C13 C17 H17 115.5 . . ?
N2 C18 C15 129.5(3) . . ?
N2 C18 H18 115.2 . . ?
C15 C18 H18 115.2 . . ?
N1 C19 H19A 107.6 . . ?
N1 C19 H19B 107.6 . . ?
N1 C19 H19C 109.7 . . ?
N1 C19 H19D 109.7 . . ?
H19A C19 H19B 107.1 . . ?
H19C C19 H19D 108.2 . . ?
C20 C19 N1 109.7(3) . . ?
C20 C19 H19C 109.7 . . ?
C20 C19 H19D 109.7 . . ?
C20A C19 N1 118.7(3) . . ?
C20A C19 H19A 107.6 . . ?
C20A C19 H19B 107.6 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(5) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20A H20C 110.0 . . ?
C19 C20A H20D 110.0 . . ?
C19 C20A C21 108.5(4) . . ?
H20C C20A H20D 108.4 . . ?
C21 C20A H20C 110.0 . . ?
C21 C20A H20D 110.0 . . ?
N2 C21 C20 109.4(3) . . ?
N2 C21 C20A 109.0(3) . . ?
N2 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
N2 C21 H21C 109.8 . . ?
N2 C21 H21D 109.8 . . ?
C20 C21 H21C 109.8 . . ?
C20 C21 H21D 109.8 . . ?
C20A C21 H21A 109.9 . . ?
C20A C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
H21C C21 H21D 108.2 . . ?
N4 C22 H22A 108.8 . . ?
N4 C22 H22B 108.8 . . ?
N4 C22 C23 114.0(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C23A C22 N4 105.2(7) . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.8(3) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23A H23C 108.3 . . ?
C22 C23A H23D 108.3 . . ?
C22 C23A C24 116.1(11) . . ?
H23C C23A H23D 107.4 . . ?
C24 C23A H23C 108.3 . . ?
C24 C23A H23D 108.3 . . ?
N3 C24 C23 111.7(3) . . ?
N3 C24 C23A 108.9(6) . . ?
N3 C24 H24A 109.3 . . ?
N3 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O10 C25 H25A 109.5 . . ?
O10 C25 H25B 109.5 . . ?
O10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 Zn2A 3.013(4) . ?
Zn1 O1 1.963(3) . ?
Zn1 O2 1.986(3) . ?
Zn1 O9 2.172(10) . ?
Zn1 N1 2.032(3) . ?
Zn1 N2 2.094(4) . ?
Zn1A O1 2.187(5) . ?
Zn1A O2 2.073(3) . ?
Zn1A O3 2.010(7) . ?
Zn1A N1 2.065(3) . ?
Zn1A N2 1.957(4) . ?
Zn2 O1 2.062(2) . ?
Zn2 O2 2.133(3) . ?
Zn2 O10 2.171(8) . ?
Zn2 N3 2.002(3) . ?
Zn2 N4 1.943(3) . ?
Zn2A O1 2.043(2) . ?
Zn2A O2 1.989(2) . ?
Zn2A O6 1.939(6) . ?
Zn2A N3 2.082(3) . ?
Zn2A N4 2.185(4) . ?
O1 C5 1.317(3) . ?
O2 C14 1.318(3) . ?
O3 N5 1.208(4) . ?
O4 N5 1.213(6) . ?
O5 N5 1.392(6) . ?
O6 N6 1.250(3) . ?
O7 N6 1.243(4) . ?
O8 N6 1.171(4) . ?
O9 H9 0.8400 . ?
O9 C26 1.421(10) . ?
O10 H10 0.8400 . ?
O10 C25 1.398(10) . ?
O5A N5 1.099(5) . ?
O4A N5 1.398(6) . ?
N1 C8 1.272(4) . ?
N1 C19 1.474(4) . ?
N2 C18 1.266(5) . ?
N2 C21 1.499(4) . ?
N3 C17 1.284(4) . ?
N3 C24 1.487(4) . ?
N4 C9 1.279(4) . ?
N4 C22 1.485(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.417(4) . ?
C4 C8 1.446(4) . ?
C5 C6 1.424(4) . ?
C6 C7 1.398(4) . ?
C6 C9 1.454(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.511(4) . ?
C11 C12 1.379(4) . ?
C11 C16 1.379(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 C14 1.421(4) . ?
C13 C17 1.441(4) . ?
C14 C15 1.414(4) . ?
C15 C16 1.398(4) . ?
C15 C18 1.454(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.416(7) . ?
C19 C20A 1.440(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.621(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21 1.654(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(5) . ?
C22 C23A 1.450(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24 1.562(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C5 C4 4.2(5) . . . . ?
Zn1 O1 C5 C6 -176.5(4) . . . . ?
Zn1 O2 C14 C13 -173.2(4) . . . . ?
Zn1 O2 C14 C15 6.5(5) . . . . ?
Zn1 N1 C8 C4 4.0(5) . . . . ?
Zn1 N1 C19 C20A 26.8(6) . . . . ?
Zn1 N2 C18 C15 -9.3(7) . . . . ?
Zn1 N2 C21 C20A -34.0(6) . . . . ?
Zn1A O1 C5 C4 21.0(4) . . . . ?
Zn1A O1 C5 C6 -159.6(3) . . . . ?
Zn1A O2 C14 C13 168.2(3) . . . . ?
Zn1A O2 C14 C15 -12.1(4) . . . . ?
Zn1A O3 N5 O4 172.7(5) . . . . ?
Zn1A O3 N5 O5 42.8(4) . . . . ?
Zn1A N1 C8 C4 -14.0(5) . . . . ?
Zn1A N1 C19 C20 -32.1(5) . . . . ?
Zn1A N2 C18 C15 8.2(7) . . . . ?
Zn1A N2 C21 C20 11.3(6) . . . . ?
Zn2 O1 C5 C4 168.1(3) . . . . ?
Zn2 O1 C5 C6 -12.6(4) . . . . ?
Zn2 O2 C14 C13 1.6(4) . . . . ?
Zn2 O2 C14 C15 -178.6(3) . . . . ?
Zn2 N3 C17 C13 -1.2(5) . . . . ?
Zn2 N3 C24 C23A -21.2(7) . . . . ?
Zn2 N4 C9 C6 6.0(5) . . . . ?
Zn2 N4 C22 C23A 33.4(7) . . . . ?
Zn2A O1 C5 C4 -171.0(3) . . . . ?
Zn2A O1 C5 C6 8.3(4) . . . . ?
Zn2A O2 C14 C13 -20.0(4) . . . . ?
Zn2A O2 C14 C15 159.7(3) . . . . ?
Zn2A O6 N6 O7 -43.3(4) . . . . ?
Zn2A O6 N6 O8 139.3(4) . . . . ?
Zn2A N3 C17 C13 17.5(5) . . . . ?
Zn2A N3 C24 C23 22.4(4) . . . . ?
Zn2A N4 C9 C6 -13.4(4) . . . . ?
Zn2A N4 C22 C23 -12.5(4) . . . . ?
O1 C5 C6 C7 179.9(2) . . . . ?
O1 C5 C6 C9 1.9(4) . . . . ?
O2 C14 C15 C16 -178.9(3) . . . . ?
O2 C14 C15 C18 2.3(5) . . . . ?
N1 C19 C20 C21 84.6(4) . . . . ?
N1 C19 C20A C21 -73.2(5) . . . . ?
N4 C22 C23 C24 69.3(4) . . . . ?
N4 C22 C23A C24 -84.4(10) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C1 C2 C7 C6 -177.5(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 C8 177.8(2) . . . . ?
C3 C2 C7 C6 2.0(4) . . . . ?
C3 C4 C5 O1 -178.9(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C3 C4 C8 N1 174.2(3) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C4 C5 C6 C9 -178.7(2) . . . . ?
C5 C4 C8 N1 -7.1(4) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C5 C6 C9 N4 1.9(5) . . . . ?
C7 C2 C3 C4 -0.9(4) . . . . ?
C7 C6 C9 N4 -176.1(3) . . . . ?
C8 N1 C19 C20 134.7(4) . . . . ?
C8 N1 C19 C20A -149.9(4) . . . . ?
C8 C4 C5 O1 2.5(4) . . . . ?
C8 C4 C5 C6 -176.8(2) . . . . ?
C9 N4 C22 C23 156.4(3) . . . . ?
C9 N4 C22 C23A -139.1(7) . . . . ?
C9 C6 C7 C2 177.0(3) . . . . ?
C10 C11 C12 C13 -178.5(3) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C17 -177.4(3) . . . . ?
C12 C11 C16 C15 -1.1(5) . . . . ?
C12 C13 C14 O2 178.5(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C12 C13 C17 N3 -178.4(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C18 -178.0(3) . . . . ?
C14 C13 C17 N3 3.8(5) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C14 C15 C18 N2 -0.1(7) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
C16 C15 C18 N2 -179.0(4) . . . . ?
C17 N3 C24 C23 -140.9(3) . . . . ?
C17 N3 C24 C23A 156.6(7) . . . . ?
C17 C13 C14 O2 -3.8(4) . . . . ?
C17 C13 C14 C15 176.5(3) . . . . ?
C18 N2 C21 C20 -160.6(4) . . . . ?
C18 N2 C21 C20A 136.9(4) . . . . ?
C18 C15 C16 C11 179.2(3) . . . . ?
C19 N1 C8 C4 -179.4(3) . . . . ?
C19 C20 C21 N2 -73.3(5) . . . . ?
C19 C20A C21 N2 75.0(5) . . . . ?
C21 N2 C18 C15 179.8(4) . . . . ?
C22 N4 C9 C6 178.1(3) . . . . ?
C22 C23 C24 N3 -75.4(4) . . . . ?
C22 C23A C24 N3 79.0(11) . . . . ?
C24 N3 C17 C13 -178.7(3) . . . . ?
