#------------------------------------------------------------------------------
#$Date: 2020-02-27 04:32:09 +0200 (Thu, 27 Feb 2020) $
#$Revision: 248476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239981.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_7239981
loop_
_publ_author_name
'Ke, Hua'
'Chen, Qi-Hua'
'Liao, Jian-Zhen'
'Lu, Can-Zhong'
_publ_section_title
;
 Multiple hydrogen bonded three-dimensional supramolecular architecture
 composed of unique three-fold interlocked anionic Zn(II)-coordination
 architecture
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00177E
_journal_year                    2020
_chemical_formula_moiety         'C34 H26 N4 O12 Zn'
_chemical_formula_sum            'C34 H26 N4 O12 Zn'
_chemical_formula_weight         747.96
_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     iterative
_audit_creation_date             2020-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8776(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1613(2)
_cell_length_b                   8.55650(14)
_cell_length_c                   27.6390(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      70.3200
_cell_measurement_theta_min      4.8590
_cell_volume                     3101.28(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -21.00   1.00    1.00    --    0.00 -57.00  60.00   46
  2  ω     -5.00  21.00   1.00    1.00    --    0.00 -57.00  60.00   26
  3  ω     31.00  64.00   1.00    1.00    --    0.00  57.00-150.00   33
  4  ω    -34.00  11.00   1.00    1.00    --    0.00  93.00-170.00   45
  5  ω      5.00  67.00   1.00    2.00    --   54.00 -57.00   0.00   62
  6  ω     35.00 108.00   1.00    2.00    --   54.00-125.00 -60.00   73
  7  ω     23.00  72.00   1.00    2.00    --   54.00-125.00 120.00   49
  8  ω     10.00 127.00   1.00    2.00    --   54.00  19.00 -60.00  117
  9  ω    -10.00  69.00   1.00    2.00    --   54.00 -57.00 120.00   79
 10  ω     28.00 118.00   1.00    2.00    --   54.00  77.00 -30.00   90
 11  ω     65.00 134.00   1.00    2.00    --  108.00 178.00 -60.00   69
 12  ω    148.00 177.00   1.00    2.00    --  108.00  25.00  60.00   29
 13  ω    118.00 159.00   1.00    2.00    --  108.00 111.00 -60.00   41
 14  ω     35.00 140.00   1.00    2.00    --  108.00 -25.00   0.00  105
 15  ω     41.00 113.00   1.00    2.00    --  108.00 -63.00  30.00   72
 16  ω     36.00 113.00   1.00    2.00    --  108.00-111.00 -90.00   77
 17  ω     39.00 110.00   1.00    2.00    --  108.00-111.00-180.00   71
 18  ω     40.00 101.00   1.00    2.00    --  108.00 -63.00-120.00   61
 19  ω    114.00 178.00   1.00    2.00    --  108.00  50.00  30.00   64
 20  ω     56.00  84.00   1.00    2.00    --  108.00 -25.00 120.00   28
 21  ω     48.00 113.00   1.00    2.00    --  108.00-111.00  60.00   65
 22  ω     75.00 104.00   1.00    2.00    --  108.00  25.00  60.00   29
 23  ω     39.00 129.00   1.00    2.00    --  108.00 -38.00 -90.00   90
 24  ω     75.00 178.00   1.00    2.00    --  108.00  25.00 -30.00  103
 25  ω    105.00 136.00   1.00    2.00    --  108.00 -91.00-120.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258361000
_diffrn_orient_matrix_UB_12      0.1361668000
_diffrn_orient_matrix_UB_13      -0.0353895000
_diffrn_orient_matrix_UB_21      0.0486842000
_diffrn_orient_matrix_UB_22      0.1160160000
_diffrn_orient_matrix_UB_23      0.0378100000
_diffrn_orient_matrix_UB_31      0.1037054000
_diffrn_orient_matrix_UB_32      -0.0205577000
_diffrn_orient_matrix_UB_33      -0.0211815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.501
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_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)+(0.0545P)²+0.9765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5151
_reflns_number_total             5886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00177e2.cif
_cod_data_source_block           complex-4
_cod_database_code               7239981
_shelx_shelxl_version_number     2018/3
_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 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C18(H18), C19(H19), C23(H23),
 C26(H26), C27(H27), C29(H29), C32(H32)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), 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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.575
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 0.75079(2) -0.24529(2) 0.50255(2) 0.01888(9) Uani 1 1 d . . . . .
O1 O 0.82818(9) -0.03092(15) 0.46180(4) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.67928(9) -0.14367(14) 0.44276(4) 0.0236(3) Uani 1 1 d . . . . .
O3 O 0.90705(9) 0.14526(15) 0.40060(5) 0.0270(3) Uani 1 1 d . . . . .
H3 H 0.906123 0.087513 0.424237 0.040 Uiso 1 1 calc GR . . . .
O4 O 0.48983(9) 0.34492(15) 0.37504(4) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.55033(9) 0.08654(15) 0.23668(4) 0.0264(3) Uani 1 1 d . . . . .
O6 O -0.01509(9) 0.49582(15) 0.28033(4) 0.0254(3) Uani 1 1 d . . . . .
O7 O 0.05693(9) 0.28516(15) 0.13572(4) 0.0250(3) Uani 1 1 d . . . . .
O8 O -0.16360(9) 0.68512(14) 0.06511(4) 0.0236(3) Uani 1 1 d . . . . .
O9 O -0.32082(9) 0.59782(15) 0.06139(4) 0.0257(3) Uani 1 1 d . . . . .
O10 O -0.38612(9) 0.45460(15) 0.13376(5) 0.0251(3) Uani 1 1 d . . . . .
H10 H -0.389926 0.501508 0.107801 0.038 Uiso 1 1 calc GR . . . .
O11 O 0.85635(9) -0.37709(14) 0.47303(4) 0.0232(3) Uani 1 1 d . . . . .
O12 O 0.66208(9) -0.42366(14) 0.51927(4) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.51863(10) 0.21027(16) 0.30660(5) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.01901(10) 0.38559(16) 0.20843(5) 0.0186(3) Uani 1 1 d . . . . .
N3 N 1.01671(11) -0.38576(17) 0.44968(5) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.58787(10) -0.66072(16) 0.51101(5) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.74740(13) -0.0452(2) 0.43390(6) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.73232(12) 0.05800(19) 0.39047(6) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.81311(12) 0.1507(2) 0.37682(6) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.79747(13) 0.2540(2) 0.33764(7) 0.0230(4) Uani 1 1 d . . . . .
H4 H 0.851660 0.311737 0.327525 0.028 Uiso 1 1 calc R . . . .
C5 C 0.70124(13) 0.2698(2) 0.31407(6) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.690110 0.341305 0.288830 0.027 Uiso 1 1 calc R . . . .
C6 C 0.62094(12) 0.17929(19) 0.32792(6) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.63640(12) 0.07155(19) 0.36488(6) 0.0191(3) Uani 1 1 d . . . . .
H7 H 0.583025 0.007840 0.372811 0.023 Uiso 1 1 calc R . . . .
C8 C 0.45621(12) 0.29624(19) 0.33559(6) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.34945(12) 0.32403(18) 0.31575(6) 0.0175(3) Uani 1 1 d . . . . .
C10 C 0.31869(12) 0.27834(18) 0.26754(6) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.38629(12) 0.20099(18) 0.23842(6) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.49086(12) 0.15964(19) 0.25916(6) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.35580(12) 0.16359(19) 0.19086(6) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.400901 0.113602 0.171833 0.024 Uiso 1 1 calc R . . . .
C14 C 0.25662(13) 0.20077(19) 0.17095(6) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.236623 0.175958 0.138781 0.024 Uiso 1 1 calc R . . . .
C15 C 0.18927(12) 0.27380(19) 0.19905(6) 0.0180(3) Uani 1 1 d . . . . .
C16 C 0.21877(12) 0.31392(18) 0.24779(6) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.15113(12) 0.39123(18) 0.27677(6) 0.0182(3) Uani 1 1 d . . . . .
C18 C 0.18290(12) 0.43199(19) 0.32390(6) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.137915 0.482247 0.342924 0.024 Uiso 1 1 calc R . . . .
C19 C 0.28242(12) 0.39843(19) 0.34348(6) 0.0195(3) Uani 1 1 d . . . . .
H19 H 0.303005 0.426644 0.375309 0.023 Uiso 1 1 calc R . . . .
C20 C 0.04588(12) 0.42953(19) 0.25666(6) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.08499(12) 0.31295(19) 0.17761(6) 0.0193(3) Uani 1 1 d . . . . .
C22 C -0.08581(12) 0.40953(19) 0.18904(6) 0.0195(3) Uani 1 1 d . . . . .
C23 C -0.10816(12) 0.50569(19) 0.14949(6) 0.0189(3) Uani 1 1 d . . . . .
H23 H -0.056446 0.561456 0.136343 0.023 Uiso 1 1 calc R . . . .
C24 C -0.20897(12) 0.51904(19) 0.12921(6) 0.0194(3) Uani 1 1 d . . . . .
C25 C -0.28717(12) 0.4399(2) 0.15067(6) 0.0208(3) Uani 1 1 d . . . . .
C26 C -0.26329(13) 0.3422(2) 0.19036(6) 0.0228(3) Uani 1 1 d . . . . .
H26 H -0.314690 0.287986 0.204283 0.027 Uiso 1 1 calc R . . . .
C27 C -0.16284(13) 0.3260(2) 0.20898(6) 0.0215(3) Uani 1 1 d . . . . .
H27 H -0.146715 0.258837 0.234974 0.026 Uiso 1 1 calc R . . . .
C28 C -0.23184(13) 0.60694(19) 0.08310(6) 0.0211(3) Uani 1 1 d . . . . .
C29 C 0.94586(13) -0.3219(2) 0.47299(6) 0.0248(4) Uani 1 1 d . . . . .
H29 H 0.961496 -0.231135 0.490566 0.030 Uiso 1 1 calc R . . . .
C30 C 1.11611(14) -0.3132(2) 0.44714(8) 0.0333(4) Uani 1 1 d . . . . .
H30A H 1.123229 -0.279549 0.414462 0.050 Uiso 1 1 calc GR . . . .
H30B H 1.168648 -0.387485 0.456751 0.050 Uiso 1 1 calc GR . . . .
H30C H 1.122036 -0.224643 0.468524 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.99368(15) -0.5231(2) 0.41883(7) 0.0295(4) Uani 1 1 d . . . . .
H31A H 0.934937 -0.575819 0.429252 0.044 Uiso 1 1 calc GR . . . .
H31B H 1.050974 -0.592973 0.421385 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.980055 -0.490457 0.385686 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.63796(12) -0.5432(2) 0.49436(6) 0.0225(3) Uani 1 1 d . . . . .
H32 H 0.656592 -0.548088 0.462681 0.027 Uiso 1 1 calc R . . . .
C33 C 0.55788(14) -0.6590(2) 0.56074(6) 0.0277(4) Uani 1 1 d . . . . .
H33A H 0.611268 -0.704033 0.582146 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.496468 -0.718625 0.562334 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.546207 -0.553173 0.570400 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.56444(14) -0.8009(2) 0.48200(7) 0.0278(4) Uani 1 1 d . . . . .
H34A H 0.588550 -0.787930 0.450424 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.492029 -0.817317 0.478720 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.597363 -0.889570 0.497786 0.042 Uiso 1 1 calc GR . . . .
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 C1 29.31(5) . . ?
O1 Zn1 C28 92.58(5) . 4_666 ?
O2 Zn1 O1 58.70(4) . . ?
O2 Zn1 O8 139.87(5) . 4_666 ?
O2 Zn1 O9 98.62(5) . 4_666 ?
O2 Zn1 C1 29.41(5) . . ?
O2 Zn1 C28 121.39(5) . 4_666 ?
O8 Zn1 O1 88.81(5) 4_666 . ?
O8 Zn1 O9 59.91(4) 4_666 4_666 ?
O8 Zn1 C1 115.63(5) 4_666 . ?
O8 Zn1 C28 29.77(5) 4_666 4_666 ?
O9 Zn1 O1 97.24(4) 4_666 . ?
O9 Zn1 C1 100.01(5) 4_666 . ?
O9 Zn1 C28 30.16(5) 4_666 4_666 ?
O11 Zn1 O1 84.48(5) . . ?
O11 Zn1 O2 101.44(5) . . ?
O11 Zn1 O8 97.69(5) . 4_666 ?
O11 Zn1 O9 157.39(5) . 4_666 ?
O11 Zn1 C1 92.49(5) . . ?
O11 Zn1 C28 127.45(5) . 4_666 ?
O12 Zn1 O1 164.26(5) . . ?
O12 Zn1 O2 106.03(5) . . ?
O12 Zn1 O8 106.68(5) . 4_666 ?
O12 Zn1 O9 88.46(5) . 4_666 ?
O12 Zn1 O11 95.89(5) . . ?
O12 Zn1 C1 135.23(5) . . ?
O12 Zn1 C28 99.53(5) . 4_666 ?
C28 Zn1 C1 109.69(5) 4_666 . ?
C1 O1 Zn1 81.10(10) . . ?
C1 O2 Zn1 98.94(10) . . ?
C28 O8 Zn1 96.18(10) . 4_465 ?
C28 O9 Zn1 83.38(10) . 4_465 ?
C29 O11 Zn1 117.66(11) . . ?
C32 O12 Zn1 128.24(11) . . ?
C8 N1 C6 115.65(13) . . ?
C12 N1 C6 118.97(13) . . ?
C12 N1 C8 125.32(13) . . ?
C20 N2 C21 125.03(13) . . ?
C20 N2 C22 117.94(13) . . ?
C21 N2 C22 116.97(13) . . ?
C29 N3 C30 122.08(16) . . ?
C29 N3 C31 120.22(15) . . ?
C30 N3 C31 117.11(15) . . ?
C32 N4 C33 120.50(15) . . ?
C32 N4 C34 121.84(15) . . ?
C34 N4 C33 117.58(14) . . ?
O1 C1 Zn1 69.59(9) . . ?
O1 C1 O2 121.16(15) . . ?
O1 C1 C2 118.76(15) . . ?
O2 C1 Zn1 51.65(8) . . ?
O2 C1 C2 120.07(15) . . ?
C2 C1 Zn1 171.48(13) . . ?
C3 C2 C1 119.96(15) . . ?
C7 C2 C1 120.62(15) . . ?
C7 C2 C3 119.28(15) . . ?
O3 C3 C2 122.19(15) . . ?
O3 C3 C4 117.82(15) . . ?
C4 C3 C2 119.99(15) . . ?
C5 C4 C3 119.72(16) . . ?
C4 C5 C6 120.25(16) . . ?
C5 C6 N1 119.25(15) . . ?
C7 C6 N1 119.85(14) . . ?
C7 C6 C5 120.60(15) . . ?
C6 C7 C2 120.03(15) . . ?
O4 C8 N1 120.39(15) . . ?
O4 C8 C9 122.55(15) . . ?
N1 C8 C9 117.05(14) . . ?
C10 C9 C8 119.36(14) . . ?
C19 C9 C8 120.07(14) . . ?
C19 C9 C10 120.53(15) . . ?
C11 C10 C9 121.47(15) . . ?
C16 C10 C9 119.12(15) . . ?
C16 C10 C11 119.39(15) . . ?
C10 C11 C12 119.88(14) . . ?
C13 C11 C10 120.33(15) . . ?
C13 C11 C12 119.79(15) . . ?
O5 C12 N1 120.72(15) . . ?
O5 C12 C11 122.75(15) . . ?
N1 C12 C11 116.54(14) . . ?
C11 C13 C14 120.31(15) . . ?
C15 C14 C13 120.10(15) . . ?
C14 C15 C16 120.68(15) . . ?
C14 C15 C21 119.63(15) . . ?
C16 C15 C21 119.68(15) . . ?
C15 C16 C10 119.16(15) . . ?
C17 C16 C10 119.52(15) . . ?
C17 C16 C15 121.31(15) . . ?
C16 C17 C20 120.29(15) . . ?
C18 C17 C16 119.96(15) . . ?
C18 C17 C20 119.75(15) . . ?
C17 C18 C19 120.71(15) . . ?
C9 C19 C18 120.14(15) . . ?
O6 C20 N2 120.76(15) . . ?
O6 C20 C17 122.57(15) . . ?
N2 C20 C17 116.67(14) . . ?
O7 C21 N2 120.76(15) . . ?
O7 C21 C15 122.28(15) . . ?
N2 C21 C15 116.96(14) . . ?
C23 C22 N2 120.57(15) . . ?
C23 C22 C27 120.44(15) . . ?
C27 C22 N2 118.85(14) . . ?
C22 C23 C24 119.78(15) . . ?
C23 C24 C25 119.66(15) . . ?
C23 C24 C28 119.98(15) . . ?
C25 C24 C28 120.20(15) . . ?
O10 C25 C24 121.89(15) . . ?
O10 C25 C26 118.29(15) . . ?
C26 C25 C24 119.82(15) . . ?
C27 C26 C25 119.80(15) . . ?
C26 C27 C22 120.39(16) . . ?
O8 C28 Zn1 54.05(8) . 4_465 ?
O8 C28 O9 120.44(15) . . ?
O8 C28 C24 120.59(15) . . ?
O9 C28 Zn1 66.46(9) . 4_465 ?
O9 C28 C24 118.94(15) . . ?
C24 C28 Zn1 172.98(12) . 4_465 ?
O11 C29 N3 123.36(17) . . ?
O12 C32 N4 122.95(16) . . ?
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 O1 2.4220(13) . ?
Zn1 O2 2.0269(12) . ?
Zn1 O8 2.0477(12) 4_666 ?
Zn1 O9 2.3208(13) 4_666 ?
Zn1 O11 2.0151(12) . ?
Zn1 O12 1.9994(12) . ?
Zn1 C1 2.5531(17) . ?
Zn1 C28 2.5147(17) 4_666 ?
O1 C1 1.265(2) . ?
O2 C1 1.269(2) . ?
O3 C3 1.351(2) . ?
O4 C8 1.215(2) . ?
O5 C12 1.214(2) . ?
O6 C20 1.218(2) . ?
O7 C21 1.209(2) . ?
O8 C28 1.256(2) . ?
O9 C28 1.272(2) . ?
O10 C25 1.352(2) . ?
O11 C29 1.269(2) . ?
O12 C32 1.258(2) . ?
N1 C6 1.448(2) . ?
N1 C8 1.404(2) . ?
N1 C12 1.400(2) . ?
N2 C20 1.401(2) . ?
N2 C21 1.411(2) . ?
N2 C22 1.452(2) . ?
N3 C29 1.298(2) . ?
N3 C30 1.455(2) . ?
N3 C31 1.469(2) . ?
N4 C32 1.308(2) . ?
N4 C33 1.462(2) . ?
N4 C34 1.461(2) . ?
C1 C2 1.490(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.398(2) . ?
C3 C4 1.399(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.378(2) . ?
C8 C9 1.484(2) . ?
C9 C10 1.414(2) . ?
C9 C19 1.374(2) . ?
C10 C11 1.414(2) . ?
C10 C16 1.413(2) . ?
C11 C12 1.488(2) . ?
C11 C13 1.379(2) . ?
C13 C14 1.409(2) . ?
C14 C15 1.377(2) . ?
C15 C16 1.412(2) . ?
C15 C21 1.486(2) . ?
C16 C17 1.412(2) . ?
C17 C18 1.379(2) . ?
C17 C20 1.485(2) . ?
C18 C19 1.404(2) . ?
C22 C23 1.380(2) . ?
C22 C27 1.392(2) . ?
C23 C24 1.400(2) . ?
C24 C25 1.405(2) . ?
C24 C28 1.488(2) . ?
C25 C26 1.394(2) . ?
C26 C27 1.384(2) . ?
