#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:35:31 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569208.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_1569208
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         'C24 H28 N8 O14 Zn2'
_chemical_formula_sum            'C24 H28 N8 O14 Zn2'
_chemical_formula_weight         783.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.6050(10)
_cell_angle_beta                 97.1330(10)
_cell_angle_gamma                98.8420(10)
_cell_formula_units_Z            1
_cell_length_a                   7.97610(10)
_cell_length_b                   8.79990(10)
_cell_length_c                   10.5943(2)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      66.2620
_cell_measurement_theta_min      9.1640
_cell_volume                     718.204(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 127.00   0.50    0.50    --   90.00  15.00-101.00   98
  2  ω     11.00  37.00   0.50    0.50    --   90.00  15.00-101.00   52
  3  ω    -46.00 129.00   0.50    0.50    --   43.60  55.00   0.00  350
  4  ω     86.00 126.00   0.50    0.50    --   43.60  15.00-101.00   80
  5  ω    -46.00  -1.00   0.50    0.50    --   43.60  18.00   0.00   90
  6  ω     38.00  73.00   0.50    0.50    --   43.60  15.00-101.00   70
  7  ω     56.00 130.00   0.50    0.50    --   43.60  18.00   0.00  148
  8  ω    -46.00 -19.00   0.50    0.50    --   43.60  55.00 -30.00   54
  9  ω    126.00 156.00   0.50    0.50    --   90.00  46.00   0.00   60
 10  ω     53.00  82.00   0.50    0.50    --   90.00  46.00   0.00   58
 11  ω     83.00 179.00   0.50    0.50    --   90.00  46.00  90.00  192
 12  ω      1.00  54.00   0.50    0.50    --   90.00  28.00  90.00  106
 13  ω     58.00 128.00   0.50    0.50    --   90.00  28.00  90.00  140
 14  ω    133.00 177.00   0.50    0.50    --   90.00  28.00  90.00   88
 15  ω     21.00  47.00   0.50    0.50    --   90.00  46.00-150.00   52
 16  ω     78.00 150.00   0.50    0.50    --   90.00  46.00-150.00  144
 17  ω     45.00 167.00   0.50    0.50    --   90.00  46.00  30.00  244
 18  ω    121.00 171.00   0.50    0.50    --   90.00  46.00 -90.00  100
 19  ω     93.00 118.00   0.50    0.50    --   90.00  46.00 150.00   50
 20  ω     64.00  90.00   0.50    0.50    --   90.00  46.00 150.00   52
 21  ω     97.00 176.00   0.50    0.50    --   90.00  46.00-180.00  158
 22  ω     39.00  64.00   0.50    0.50    --   90.00  46.00-120.00   50
 23  ω     93.00 177.00   0.50    0.50    --   90.00  46.00-120.00  168
 24  ω    143.00 172.00   0.50    0.50    --   90.00  46.00 -60.00   58
 25  ω    139.00 164.00   0.50    0.50    --   90.00  46.00 120.00   50
 26  ω      1.00  64.00   0.50    0.50    --   90.00  18.00  30.00  126
 27  ω     84.00 109.00   0.50    0.50    --   90.00  18.00  30.00   50
 28  ω      7.00  33.00   0.50    0.50    --   90.00   9.00-180.00   52
 29  ω    139.00 171.00   0.50    0.50    --   90.00   9.00-180.00   64
 30  ω    115.00 177.00   0.50    0.50    --   90.00  18.00-120.00  124
 31  ω    107.00 179.00   0.50    0.50    --   90.00  37.00 -30.00  144
 32  ω    131.00 156.00   0.50    0.50    --   90.00  46.00 -30.00   50
 33  ω    100.00 128.00   0.50    0.50    --   90.00  46.00 -60.00   56
 34  ω     51.00  77.00   0.50    0.50    --   90.00  46.00-180.00   52
 35  ω     28.00  53.00   0.50    0.50    --   90.00  46.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0948738000
_diffrn_orient_matrix_UB_12      -0.1296733000
_diffrn_orient_matrix_UB_13      0.0388984000
_diffrn_orient_matrix_UB_21      0.1728512000
_diffrn_orient_matrix_UB_22      0.1010845000
_diffrn_orient_matrix_UB_23      -0.0079475000
_diffrn_orient_matrix_UB_31      0.0147464000
_diffrn_orient_matrix_UB_32      0.0728960000
_diffrn_orient_matrix_UB_33      0.1433719000
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8217
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        66.481
_diffrn_reflns_theta_max         66.481
_diffrn_reflns_theta_min         8.563
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.78a (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    1.811
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0218
_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)+(0.0223P)²+0.6295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2338
_reflns_number_total             2365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01161e2.cif
_cod_data_source_block           zn2-no2
_cod_depositor_comments
'Adding full bibliography for 1569205--1569212.cif.'
_cod_original_cell_volume        718.204(18)
_cod_database_code               1569208
_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 92.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00a,H00b), C00M(H00c,H00d), C00N(H00e,H00g)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L)
2.c Idealised Me refined as rotating group:
 C00O(H00i,H00j,H00m)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Zn01 Zn 0.50542(3) 0.64071(2) 0.61578(2) 0.01600(9) Uani 1 1 d . . . . .
O002 O 0.57104(14) 0.41937(13) 0.58135(11) 0.0161(2) Uani 1 1 d . . . . .
O003 O 0.23170(15) 0.50640(14) 0.64060(12) 0.0235(3) Uani 1 1 d . . . . .
O004 O 0.74803(15) 0.75452(14) 0.58550(12) 0.0222(3) Uani 1 1 d . . . . .
H004 H 0.747276 0.747915 0.507399 0.033 Uiso 1 1 calc R U . . .
N005 N 0.56805(17) 0.64859(16) 0.80914(13) 0.0165(3) Uani 1 1 d . . . . .
O006 O 0.22772(19) 0.26594(16) 0.66716(14) 0.0341(3) Uani 1 1 d . . . . .
N007 N 0.60912(17) 0.16635(16) 0.38301(13) 0.0164(3) Uani 1 1 d . . . . .
O008 O 1.04391(17) 0.23454(15) 1.02428(12) 0.0275(3) Uani 1 1 d . . . . .
O9 O 1.06466(17) 0.05183(15) 0.86864(13) 0.0289(3) Uani 1 1 d . . . . .
O00A O 0.2150(2) 0.44259(19) 0.82926(14) 0.0404(4) Uani 1 1 d . . . . .
N11 N 1.00368(18) 0.16463(17) 0.91282(15) 0.0203(3) Uani 1 1 d . . . . .
N10 N 0.22479(18) 0.40591(18) 0.71401(15) 0.0228(3) Uani 1 1 d . . . . .
C00D C 0.6629(2) 0.35202(19) 0.65970(16) 0.0147(3) Uani 1 1 d . . . . .
C00E C 0.6991(2) 0.41209(19) 0.79482(16) 0.0158(3) Uani 1 1 d . . . . .
C00F C 0.6385(2) 0.54722(19) 0.86018(16) 0.0171(3) Uani 1 1 d . . . . .
H00F H 0.653095 0.560864 0.949865 0.021 Uiso 1 1 calc R U . . .
C00G C 0.7303(2) 0.21601(19) 0.61365(16) 0.0157(3) Uani 1 1 d . . . . .
C00H C 0.6981(2) 0.13325(19) 0.48107(17) 0.0171(3) Uani 1 1 d . . . . .
H00H H 0.748531 0.045102 0.465581 0.021 Uiso 1 1 calc R U . . .
C00I C 0.8780(2) 0.22074(19) 0.82697(16) 0.0174(3) Uani 1 1 d . . . . .
C00J C 0.5972(2) 0.0623(2) 0.25833(17) 0.0207(4) Uani 1 1 d . . . . .
H00A H 0.485503 -0.004858 0.238780 0.025 Uiso 1 1 calc R U . . .
H00B H 0.683707 -0.003671 0.264869 0.025 Uiso 1 1 calc R U . . .
C00K C 0.8392(2) 0.15443(19) 0.69903(17) 0.0176(3) Uani 1 1 d . . . . .
H00K H 0.885648 0.067808 0.668585 0.021 Uiso 1 1 calc R U . . .
C00L C 0.8064(2) 0.34580(19) 0.87668(16) 0.0171(3) Uani 1 1 d . . . . .
H00L H 0.829734 0.385733 0.964612 0.021 Uiso 1 1 calc R U . . .
C00M C 0.5342(2) 0.7808(2) 0.90044(17) 0.0225(4) Uani 1 1 d . . . . .
H00C H 0.633843 0.863371 0.917256 0.027 Uiso 1 1 calc R U . . .
H00D H 0.517705 0.746414 0.981578 0.027 Uiso 1 1 calc R U . . .
C00N C 0.6225(2) 0.1539(2) 0.14890(16) 0.0187(4) Uani 1 1 d . . . . .
H00E H 0.717873 0.239718 0.178648 0.022 Uiso 1 1 calc R U . . .
H00G H 0.653233 0.086222 0.077660 0.022 Uiso 1 1 calc R U . . .
C00O C 0.9064(2) 0.7179(2) 0.6438(2) 0.0290(4) Uani 1 1 d . . . . .
H00I H 0.918350 0.615024 0.605273 0.044 Uiso 1 1 calc R U . . .
H00J H 0.905559 0.721992 0.734811 0.044 Uiso 1 1 calc R U . . .
H00M H 1.000980 0.792403 0.630341 0.044 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 0.0181 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
O002 Zn01 O002 79.26(5) 2_666 . ?
O002 Zn01 O003 85.37(4) . . ?
O002 Zn01 O003 87.39(4) 2_666 . ?
O002 Zn01 O004 90.31(5) 2_666 . ?
O002 Zn01 O004 93.27(5) . . ?
O004 Zn01 O003 177.51(5) . . ?
N005 Zn01 O002 167.42(5) . 2_666 ?
N005 Zn01 O002 89.82(5) . . ?
N005 Zn01 O003 85.52(5) . . ?
N005 Zn01 O004 96.57(5) . . ?
N005 Zn01 N007 99.98(5) . 2_666 ?
N007 Zn01 O002 89.82(5) 2_666 2_666 ?
N007 Zn01 O002 166.19(5) 2_666 . ?
N007 Zn01 O003 85.72(5) 2_666 . ?
N007 Zn01 O004 95.23(5) 2_666 . ?
Zn01 O002 Zn01 100.74(5) 2_666 . ?
C00D O002 Zn01 128.36(10) . . ?
C00D O002 Zn01 129.86(10) . 2_666 ?
N10 O003 Zn01 118.81(10) . . ?
Zn01 O004 H004 107.9 . . ?
C00O O004 Zn01 122.00(11) . . ?
C00O O004 H004 109.5 . . ?
C00F N005 Zn01 124.76(12) . . ?
C00F N005 C00M 115.71(14) . . ?
C00M N005 Zn01 119.52(10) . . ?
C00H N007 Zn01 124.98(12) . 2_666 ?
C00H N007 C00J 117.25(14) . . ?
C00J N007 Zn01 117.67(10) . 2_666 ?
O008 N11 O9 123.85(14) . . ?
O008 N11 C00I 118.01(14) . . ?
O9 N11 C00I 118.13(15) . . ?
O003 N10 O006 118.79(15) . . ?
O00A N10 O003 121.04(16) . . ?
O00A N10 O006 120.18(16) . . ?
O002 C00D C00E 120.80(14) . . ?
O002 C00D C00G 121.48(15) . . ?
C00E C00D C00G 117.72(14) . . ?
C00D C00E C00F 125.71(14) . . ?
C00L C00E C00D 120.48(15) . . ?
C00L C00E C00F 113.76(15) . . ?
N005 C00F C00E 127.91(15) . . ?
N005 C00F H00F 116.0 . . ?
C00E C00F H00F 116.0 . . ?
C00D C00G C00H 125.39(14) . . ?
C00K C00G C00D 119.71(15) . . ?
C00K C00G C00H 114.89(15) . . ?
N007 C00H C00G 128.23(15) . . ?
N007 C00H H00H 115.9 . . ?
C00G C00H H00H 115.9 . . ?
C00K C00I N11 120.13(15) . . ?
C00K C00I C00L 121.35(15) . . ?
C00L C00I N11 118.45(15) . . ?
N007 C00J H00A 109.3 . . ?
N007 C00J H00B 109.3 . . ?
N007 C00J C00N 111.77(14) . . ?
H00A C00J H00B 107.9 . . ?
C00N C00J H00A 109.3 . . ?
C00N C00J H00B 109.3 . . ?
C00G C00K H00K 119.7 . . ?
C00I C00K C00G 120.57(15) . . ?
C00I C00K H00K 119.7 . . ?
C00E C00L H00L 120.0 . . ?
C00I C00L C00E 119.93(16) . . ?
C00I C00L H00L 120.0 . . ?
N005 C00M H00C 108.9 . . ?
N005 C00M H00D 108.9 . . ?
N005 C00M C00N 113.26(14) . 2_666 ?
H00C C00M H00D 107.7 . . ?
C00N C00M H00C 108.9 2_666 . ?
C00N C00M H00D 108.9 2_666 . ?
C00J C00N H00E 108.7 . . ?
C00J C00N H00G 108.7 . . ?
C00M C00N C00J 114.21(15) 2_666 . ?
C00M C00N H00E 108.7 2_666 . ?
C00M C00N H00G 108.7 2_666 . ?
H00E C00N H00G 107.6 . . ?
O004 C00O H00I 109.5 . . ?
O004 C00O H00J 109.5 . . ?
O004 C00O H00M 109.5 . . ?
H00I C00O H00J 109.5 . . ?
H00I C00O H00M 109.5 . . ?
H00J C00O H00M 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
Zn01 O002 2.0657(11) 2_666 ?
Zn01 O002 2.0854(11) . ?
Zn01 O003 2.3822(12) . ?
Zn01 O004 2.1224(12) . ?
Zn01 N005 2.0355(14) . ?
Zn01 N007 2.0471(13) 2_666 ?
O002 C00D 1.3065(19) . ?
O003 N10 1.262(2) . ?
O004 H004 0.8200 . ?
O004 C00O 1.440(2) . ?
N005 C00F 1.275(2) . ?
N005 C00M 1.479(2) . ?
O006 N10 1.262(2) . ?
N007 C00H 1.280(2) . ?
N007 C00J 1.474(2) . ?
O008 N11 1.226(2) . ?
O9 N11 1.227(2) . ?
O00A N10 1.231(2) . ?
N11 C00I 1.461(2) . ?
C00D C00E 1.427(2) . ?
C00D C00G 1.431(2) . ?
C00E C00F 1.463(2) . ?
C00E C00L 1.395(2) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.455(3) . ?
C00G C00K 1.401(2) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.370(3) . ?
C00I C00L 1.382(2) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00N 1.524(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00N 1.521(2) 2_666 ?
C00N H00E 0.9700 . ?
C00N H00G 0.9700 . ?
C00O H00I 0.9600 . ?
C00O H00J 0.9600 . ?
C00O H00M 0.9600 . ?
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
Zn01 O002 C00D C00E -178.98(11) 2_666 . . . ?
Zn01 O002 C00D C00E 15.0(2) . . . . ?
Zn01 O002 C00D C00G -165.20(11) . . . . ?
Zn01 O002 C00D C00G 0.9(2) 2_666 . . . ?
Zn01 O003 N10 O006 -89.83(16) . . . . ?
Zn01 O003 N10 O00A 90.34(17) . . . . ?
Zn01 N005 C00F C00E 4.3(3) . . . . ?
Zn01 N005 C00M C00N 31.6(2) . . . 2_666 ?
Zn01 N007 C00H C00G 3.8(3) 2_666 . . . ?
Zn01 N007 C00J C00N 41.25(17) 2_666 . . . ?
O002 C00D C00E C00F 1.3(3) . . . . ?
O002 C00D C00E C00L -175.82(15) . . . . ?
O002 C00D C00G C00H -3.8(3) . . . . ?
O002 C00D C00G C00K 175.03(15) . . . . ?
N007 C00J C00N C00M -78.00(18) . . . 2_666 ?
O008 N11 C00I C00K 174.77(15) . . . . ?
O008 N11 C00I C00L -2.3(2) . . . . ?
O9 N11 C00I C00K -4.1(2) . . . . ?
O9 N11 C00I C00L 178.79(15) . . . . ?
N11 C00I C00K C00G -174.49(15) . . . . ?
N11 C00I C00L C00E 173.70(15) . . . . ?
C00D C00E C00F N005 -12.1(3) . . . . ?
C00D C00E C00L C00I -0.2(2) . . . . ?
C00D C00G C00H N007 1.3(3) . . . . ?
C00D C00G C00K C00I 1.8(2) . . . . ?
C00E C00D C00G C00H 176.07(15) . . . . ?
C00E C00D C00G C00K -5.1(2) . . . . ?
C00F N005 C00M C00N -149.39(16) . . . 2_666 ?
C00F C00E C00L C00I -177.69(15) . . . . ?
C00G C00D C00E C00F -178.51(15) . . . . ?
C00G C00D C00E C00L 4.3(2) . . . . ?
C00H N007 C00J C00N -135.22(16) . . . . ?
C00H C00G C00K C00I -179.23(15) . . . . ?
C00J N007 C00H C00G 179.96(16) . . . . ?
C00K C00G C00H N007 -177.53(16) . . . . ?
C00K C00I C00L C00E -3.3(3) . . . . ?
C00L C00E C00F N005 165.29(17) . . . . ?
C00L C00I C00K C00G 2.5(3) . . . . ?
C00M N005 C00F C00E -174.73(16) . . . . ?
