#------------------------------------------------------------------------------
#$Date: 2024-10-04 12:43:21 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572774.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_1572774
loop_
_publ_author_name
'Logelin, Madison E.'
'Schreiber, Eric'
'Mercado, Brandon Q.'
'Burke, Michael J.'
'Davis, Caitlin M.'
'Bartholomew, Amymarie K.'
_publ_section_title
;
 Exfoliation of a metal-organic framework enabled by post-synthetic
 cleavage of a dipyridyl dianthracene ligand.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15198
_journal_page_last               15204
_journal_paper_doi               10.1039/d4sc03524k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C66 H44 N4 O12 Zn3'
_chemical_formula_sum            'C66 H44 N4 O12 Zn3'
_chemical_formula_weight         1281.26
_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     dual
_audit_creation_date             2024-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9(5)
_cell_length_b                   9.5(2)
_cell_length_c                   18.2(3)
_cell_measurement_reflns_used    444
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      0.8230
_cell_measurement_theta_min      0.0800
_cell_volume                     2912(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  55.00   0.20    0.20    --    0.00   0.00   0.00  575
  2  ω    -50.00  50.00   0.10    0.20    --    0.00   0.00   0.00 1000
  3  ω     -5.00  50.00   0.50    0.50    --    0.00   0.00   0.00  110
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013442000
_diffrn_orient_matrix_UB_12      0.0001249000
_diffrn_orient_matrix_UB_13      0.0004974000
_diffrn_orient_matrix_UB_21      -0.0005443000
_diffrn_orient_matrix_UB_22      0.0012336000
_diffrn_orient_matrix_UB_23      -0.0011504000
_diffrn_orient_matrix_UB_31      -0.0003594000
_diffrn_orient_matrix_UB_32      -0.0023282000
_diffrn_orient_matrix_UB_33      -0.0005861000
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1803
_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13047
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        0.666
_diffrn_reflns_theta_max         0.666
_diffrn_reflns_theta_min         0.079
_diffrn_source                   'electron diffractometer'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.0001
_exptl_crystal_size_mid          0.0001
_exptl_crystal_size_min          0.0001
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       124(30)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2839
_refine_ls_R_factor_gt           0.2263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+20.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5061
_refine_ls_wR_factor_ref         0.5386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1389
_reflns_number_total             2112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03524k2.cif
_cod_data_source_block           Zn3BDC3(AnCNC-3Py)2
_cod_original_cell_volume        2910(118)
_cod_database_code               1572774
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn O N C'
_diffrn_oxdiff_scatteringfactors_ed
'UCLA (2022) https://srv.mbi.ucla.edu/faes/data'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C20(H20), C19(H19), C18(H18), C17(H17), C24(H24), C25(H25),
  C27(H27), C28(H28), C32(H32), C33(H33)
3.c Fitted hexagon refined as free rotating group:
 C21(C20,C19,C18,C17,C16)
;
_olex2_exptl_crystal_mounting_method
;
Data collected from 3 crystals were used to refine the model associated with 
this CIF.
;
_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 3.604
_oxdiff_exptl_absorpt_empirical_full_min 0.279
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 0.1907(8) 0.4518(10) 0.5111(5) 0.057(2) Uani 1 1 d . U . . .
Zn2 Zn 0.0000 1.0000 0.0000 0.045(3) Uani 1 2 d S U P . .
O1 O 0.192(2) 0.556(2) 0.4226(12) 0.054(3) Uani 1 1 d . U . . .
O2 O 0.061(2) 0.564(2) 0.4131(12) 0.052(3) Uani 1 1 d . U . . .
O3 O 0.057(2) 0.865(2) 0.0691(11) 0.047(3) Uani 1 1 d . U . . .
O4 O 0.181(2) 0.916(2) 0.0918(11) 0.048(3) Uani 1 1 d . U . . .
O5 O 0.160(2) 0.228(2) 0.4534(13) 0.056(4) Uani 1 1 d . U . . .
O6 O 0.091(2) 0.345(2) 0.5249(11) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.296(2) 0.380(3) 0.5505(13) 0.063(3) Uani 1 1 d . U . . .
N2 N 0.503(3) 0.424(3) 0.7473(16) 0.079(3) Uani 1 1 d . U . . .
C1 C 0.332(2) 0.436(3) 0.6090(15) 0.067(3) Uani 1 1 d . U . . .
H1 H 0.3042 0.5112 0.6303 0.080 Uiso 1 1 calc R U . . .
C2 C 0.403(3) 0.402(3) 0.6433(15) 0.070(3) Uani 1 1 d . U . . .
C3 C 0.438(2) 0.301(3) 0.6097(14) 0.069(3) Uani 1 1 d . U . . .
H3 H 0.4904 0.2780 0.6283 0.083 Uiso 1 1 calc R U . . .
C4 C 0.409(2) 0.231(3) 0.5558(14) 0.067(3) Uani 1 1 d . U . . .
H4 H 0.4389 0.1538 0.5398 0.081 Uiso 1 1 calc R U . . .
C5 C 0.332(2) 0.264(3) 0.5159(15) 0.065(3) Uani 1 1 d . U . . .
H5 H 0.3098 0.2158 0.4735 0.078 Uiso 1 1 calc R U . . .
C6 C 0.433(2) 0.480(3) 0.7124(15) 0.075(3) Uani 1 1 d . U . . .
H6A H 0.4426 0.5792 0.6995 0.090 Uiso 1 1 calc R U . . .
H6B H 0.3913 0.4781 0.7475 0.090 Uiso 1 1 calc R U . . .
C7 C 0.548(3) 0.515(4) 0.7654(16) 0.082(3) Uani 1 1 d . U . . .
H7 H 0.5322 0.6085 0.7543 0.099 Uiso 1 1 calc R U . . .
C8 C 0.634(3) 0.490(4) 0.8078(17) 0.086(3) Uani 1 1 d . U . . .
C9 C 0.693(3) 0.586(4) 0.7840(18) 0.087(3) Uani 1 1 d . U . . .
C10 C 0.697(3) 0.678(4) 0.7299(17) 0.088(3) Uani 1 1 d . U . . .
H10 H 0.6466 0.6831 0.7021 0.106 Uiso 1 1 calc R U . . .
C11 C 0.749(3) 0.767(4) 0.7011(19) 0.088(3) Uani 1 1 d . U . . .
H11 H 0.7405 0.8258 0.6590 0.106 Uiso 1 1 calc R U . . .
C12 C 0.815(3) 0.752(4) 0.7470(18) 0.089(3) Uani 1 1 d . U . . .
H12 H 0.8592 0.8074 0.7359 0.106 Uiso 1 1 calc R U . . .
C13 C 0.826(3) 0.676(3) 0.8012(18) 0.088(3) Uani 1 1 d . U . . .
H13 H 0.8779 0.6762 0.8254 0.106 Uiso 1 1 calc R U . . .
C14 C 0.767(3) 0.583(4) 0.8333(19) 0.088(3) Uani 1 1 d . U . . .
C15 C 0.774(3) 0.506(3) 0.8882(17) 0.088(3) Uani 1 1 d . U . . .
H15 H 0.8242 0.5062 0.9152 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6457(17) 0.423(2) 0.8719(10) 0.088(3) Uani 1 1 d G U . . .
C20 C 0.5845(14) 0.334(2) 0.8894(11) 0.088(3) Uani 1 1 d G U . . .
H20 H 0.5353 0.3339 0.8599 0.106 Uiso 1 1 calc R U . . .
C19 C 0.5954(14) 0.245(2) 0.9500(12) 0.089(3) Uani 1 1 d G U . . .
H19 H 0.5536 0.1843 0.9620 0.106 Uiso 1 1 calc R U . . .
C18 C 0.6673(16) 0.245(2) 0.9931(9) 0.089(3) Uani 1 1 d G U . . .
H18 H 0.6748 0.1845 1.0345 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7285(13) 0.334(2) 0.9756(11) 0.089(3) Uani 1 1 d G U . . .
H17 H 0.7777 0.3341 1.0051 0.106 Uiso 1 1 calc R U . . .
C16 C 0.7176(15) 0.423(2) 0.9150(12) 0.088(3) Uani 1 1 d G U . . .
C22 C 0.126(3) 0.581(3) 0.3898(14) 0.052(3) Uani 1 1 d . U . . .
C23 C 0.125(2) 0.651(3) 0.3168(13) 0.051(3) Uani 1 1 d . U . . .
C24 C 0.061(2) 0.668(2) 0.2701(12) 0.051(3) Uani 1 1 d . U . . .
H24 H 0.0128 0.6264 0.2836 0.061 Uiso 1 1 calc R U . . .
C25 C 0.057(2) 0.736(2) 0.2092(12) 0.050(3) Uani 1 1 d . U . . .
H25 H 0.0063 0.7486 0.1825 0.060 Uiso 1 1 calc R U . . .
C26 C 0.124(2) 0.789(3) 0.1817(13) 0.049(3) Uani 1 1 d . U . . .
C27 C 0.191(2) 0.769(2) 0.2236(13) 0.050(3) Uani 1 1 d . U . . .
H27 H 0.2391 0.8000 0.2054 0.060 Uiso 1 1 calc R U . . .
C28 C 0.195(2) 0.706(2) 0.2911(13) 0.050(3) Uani 1 1 d . U . . .
H28 H 0.2441 0.6999 0.3203 0.061 Uiso 1 1 calc R U . . .
C29 C 0.117(2) 0.865(3) 0.1100(13) 0.048(3) Uani 1 1 d . U . . .
C30 C 0.110(2) 0.231(3) 0.4909(14) 0.055(3) Uani 1 1 d . U . . .
C31 C 0.045(2) 0.117(3) 0.4945(14) 0.054(3) Uani 1 1 d . U . . .
C32 C -0.004(2) 0.117(3) 0.5451(14) 0.054(3) Uani 1 1 d . U . . .
H32 H -0.0062 0.1941 0.5782 0.065 Uiso 1 1 calc R U . . .
C33 C 0.058(2) 0.003(3) 0.4494(13) 0.054(3) Uani 1 1 d . U . . .
H33 H 0.0989 0.0027 0.4167 0.064 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 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 '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 O4 108.1(18) . 4_576 ?
O1 Zn1 O6 116.3(15) . . ?
O1 Zn1 N1 114.6(18) . . ?
O4 Zn1 O6 96.1(16) 4_576 . ?
O4 Zn1 N1 94.7(15) 4_576 . ?
N1 Zn1 O6 121(2) . . ?
O2 Zn2 O2 180.0 2 4_575 ?
O2 Zn2 O6 88.5(18) 4_575 4_575 ?
O2 Zn2 O6 88.5(18) 2 2 ?
O2 Zn2 O6 91.5(18) 4_575 2 ?
O2 Zn2 O6 91.5(18) 2 4_575 ?
O3 Zn2 O2 92.9(17) . 4_575 ?
O3 Zn2 O2 87.1(17) 3_575 4_575 ?
O3 Zn2 O2 87.1(17) . 2 ?
O3 Zn2 O2 92.9(17) 3_575 2 ?
O3 Zn2 O3 180.0 . 3_575 ?
O3 Zn2 O6 89.4(19) 3_575 4_575 ?
O3 Zn2 O6 90.6(19) 3_575 2 ?
O3 Zn2 O6 90.6(19) . 4_575 ?
O3 Zn2 O6 89.4(19) . 2 ?
O6 Zn2 O6 180.0 4_575 2 ?
C22 O1 Zn1 116(3) . . ?
C22 O2 Zn2 146(3) . 2_545 ?
C29 O3 Zn2 137(2) . . ?
C29 O4 Zn1 126(3) . 4_575 ?
Zn1 O6 Zn2 103(2) . 2_545 ?
C30 O6 Zn1 97(3) . . ?
C30 O6 Zn2 132(2) . 2_545 ?
C1 N1 Zn1 120(3) . . ?
C1 N1 C5 120(3) . . ?
C5 N1 Zn1 121(2) . . ?
C7 N2 C6 111(4) . . ?
N1 C1 H1 116.1 . . ?
N1 C1 C2 128(3) . . ?
C2 C1 H1 116.1 . . ?
C1 C2 C6 119(3) . . ?
C3 C2 C1 112(3) . . ?
C3 C2 C6 129(4) . . ?
C2 C3 H3 116.3 . . ?
C4 C3 C2 127(4) . . ?
C4 C3 H3 116.3 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 123(3) . . ?
C5 C4 H4 118.6 . . ?
N1 C5 C4 110(3) . . ?
N1 C5 H5 125.1 . . ?
C4 C5 H5 125.1 . . ?
N2 C6 C2 114(3) . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C2 C6 H6A 108.8 . . ?
C2 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7 117.9 . . ?
N2 C7 C8 124(4) . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 112(3) . . ?
C21 C8 C7 124(4) . . ?
C21 C8 C9 120(4) . . ?
C8 C9 C14 112(4) . . ?
C10 C9 C8 136(4) . . ?
C10 C9 C14 112(4) . . ?
C9 C10 H10 109.7 . . ?
C9 C10 C11 141(5) . . ?
C11 C10 H10 109.7 . . ?
C10 C11 H11 128.6 . . ?
C12 C11 C10 103(4) . . ?
C12 C11 H11 128.6 . . ?
C11 C12 H12 115.6 . . ?
C13 C12 C11 129(5) . . ?
C13 C12 H12 115.6 . . ?
C12 C13 H13 116.2 . . ?
C12 C13 C14 128(5) . . ?
C14 C13 H13 116.2 . . ?
C9 C14 C13 108(4) . . ?
C15 C14 C9 121(5) . . ?
C15 C14 C13 131(5) . . ?
C14 C15 H15 115.8 . . ?
C14 C15 C16 128(4) . . ?
C16 C15 H15 115.8 . . ?
C8 C21 C20 115(3) . . ?
C8 C21 C16 124(3) . . ?
C20 C21 C16 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C21 113(3) . . ?
C15 C16 C17 126(3) . . ?
C17 C16 C21 120.0 . . ?
O1 C22 C23 117(4) . . ?
O2 C22 O1 127(3) . . ?
O2 C22 C23 115(3) . . ?
C24 C23 C22 125(4) . . ?
C24 C23 C28 114(3) . . ?
C28 C23 C22 121(3) . . ?
C23 C24 H24 116.5 . . ?
C25 C24 C23 127(4) . . ?
C25 C24 H24 116.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 121(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C29 119(3) . . ?
C27 C26 C25 115(3) . . ?
C27 C26 C29 126(4) . . ?
C26 C27 H27 117.9 . . ?
C26 C27 C28 124(4) . . ?
C28 C27 H27 117.9 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 119(3) . . ?
C27 C28 H28 120.6 . . ?
O3 C29 O4 122(3) . . ?
O3 C29 C26 123(4) . . ?
O4 C29 C26 114(3) . . ?
O5 C30 O6 123(3) . . ?
O5 C30 C31 125(3) . . ?
O6 C30 C31 111(4) . . ?
C32 C31 C30 122(3) . . ?
C32 C31 C33 124(3) . . ?
C33 C31 C30 112(3) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 119(3) . 3_556 ?
C33 C32 H32 120.6 3_556 . ?
C31 C33 C32 116(3) . 3_556 ?
C31 C33 H33 121.8 . . ?
C32 C33 H33 121.8 3_556 . ?
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 1.89(3) . ?
Zn1 O4 1.95(3) 4_576 ?
Zn1 O6 1.99(6) . ?
Zn1 N1 1.98(6) . ?
Zn2 O2 2.04(4) 4_575 ?
Zn2 O2 2.04(4) 2 ?
Zn2 O3 1.99(3) 3_575 ?
Zn2 O3 1.99(3) . ?
Zn2 O6 2.15(5) 4_575 ?
Zn2 O6 2.15(5) 2 ?
O1 C22 1.24(5) . ?
O2 Zn2 2.04(4) 2_545 ?
O2 C22 1.22(5) . ?
O3 C29 1.20(5) . ?
O4 Zn1 1.95(3) 4_575 ?
O4 C29 1.25(5) . ?
O5 C30 1.13(5) . ?
O6 Zn2 2.15(5) 2_545 ?
O6 C30 1.30(4) . ?
N1 C1 1.30(4) . ?
N1 C5 1.43(4) . ?
N2 C6 1.40(5) . ?
N2 C7 1.17(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.36(6) . ?
C2 C3 1.30(5) . ?
C2 C6 1.51(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.25(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.47(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.60(7) . ?
C8 C9 1.45(6) . ?
C8 C21 1.33(4) . ?
C9 C10 1.32(5) . ?
C9 C14 1.48(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.35(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.22(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.48(6) . ?
C14 C15 1.23(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.35(5) . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C22 C23 1.48(4) . ?
C23 C24 1.33(5) . ?
C23 C28 1.40(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.28(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(5) . ?
C26 C27 1.32(5) . ?
C26 C29 1.49(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.36(4) . ?
C28 H28 0.9500 . ?
C30 C31 1.55(6) . ?
C31 C32 1.29(5) . ?
C31 C33 1.39(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.46(5) 3_556 ?
C33 C32 1.46(5) 3_556 ?
C33 H33 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 C22 O2 12(4) . . . . ?
Zn1 O1 C22 C23 -174.5(17) . . . . ?
Zn1 O4 C29 O3 18(4) 4_575 . . . ?
Zn1 O4 C29 C26 -169.0(16) 4_575 . . . ?
Zn1 O6 C30 O5 -16(4) . . . . ?
Zn1 O6 C30 C31 176.9(18) . . . . ?
Zn1 N1 C1 C2 -180(3) . . . . ?
Zn1 N1 C5 C4 -180(2) . . . . ?
Zn2 O2 C22 O1 0(6) 2_545 . . . ?
Zn2 O2 C22 C23 -174(2) 2_545 . . . ?
Zn2 O3 C29 O4 -43(5) . . . . ?
Zn2 O3 C29 C26 145(2) . . . . ?
Zn2 O6 C30 O5 99(5) 2_545 . . . ?
Zn2 O6 C30 C31 -69(4) 2_545 . . . ?
O1 C22 C23 C24 171(3) . . . . ?
O1 C22 C23 C28 -10(4) . . . . ?
O2 C22 C23 C24 -15(4) . . . . ?
O2 C22 C23 C28 165(3) . . . . ?
O4 Zn1 O1 C22 -88(2) 4_576 . . . ?
O5 C30 C31 C32 170(4) . . . . ?
O5 C30 C31 C33 4(5) . . . . ?
O6 Zn1 O1 C22 18(3) . . . . ?
O6 C30 C31 C32 -22(4) . . . . ?
O6 C30 C31 C33 171(2) . . . . ?
N1 Zn1 O1 C22 168(2) . . . . ?
N1 C1 C2 C3 1(6) . . . . ?
N1 C1 C2 C6 -179(3) . . . . ?
N2 C7 C8 C9 143(4) . . . . ?
N2 C7 C8 C21 -57(6) . . . . ?
C1 N1 C5 C4 -1(4) . . . . ?
C1 C2 C3 C4 -6(5) . . . . ?
C1 C2 C6 N2 173(4) . . . . ?
C2 C3 C4 C5 7(6) . . . . ?
C3 C2 C6 N2 -7(6) . . . . ?
C3 C4 C5 N1 -3(5) . . . . ?
C5 N1 C1 C2 2(5) . . . . ?
C6 N2 C7 C8 179(4) . . . . ?
C6 C2 C3 C4 174(3) . . . . ?
C7 N2 C6 C2 136(4) . . . . ?
C7 C8 C9 C10 -10(6) . . . . ?
C7 C8 C9 C14 168(3) . . . . ?
C7 C8 C21 C20 21(4) . . . . ?
C7 C8 C21 C16 -168(2) . . . . ?
C8 C9 C10 C11 -176(5) . . . . ?
C8 C9 C14 C13 176(3) . . . . ?
C8 C9 C14 C15 -1(5) . . . . ?
C8 C21 C20 C19 171(2) . . . . ?
C8 C21 C16 C15 5(3) . . . . ?
C8 C21 C16 C17 -171(3) . . . . ?
C9 C8 C21 C20 180(3) . . . . ?
C9 C8 C21 C16 -9(5) . . . . ?
C9 C10 C11 C12 -2(7) . . . . ?
C9 C14 C15 C16 -4(6) . . . . ?
C10 C9 C14 C13 -6(5) . . . . ?
C10 C9 C14 C15 178(3) . . . . ?
C10 C11 C12 C13 0(5) . . . . ?
C11 C12 C13 C14 -3(7) . . . . ?
C12 C13 C14 C9 6(5) . . . . ?
C12 C13 C14 C15 -178(4) . . . . ?
C13 C14 C15 C16 -180(3) . . . . ?
C14 C9 C10 C11 5(7) . . . . ?
C14 C15 C16 C21 2(5) . . . . ?
C14 C15 C16 C17 177(3) . . . . ?
C21 C8 C9 C10 -171(4) . . . . ?
C21 C8 C9 C14 7(5) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C16 C15 175(2) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 -174(3) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C22 C23 C24 C25 175(2) . . . . ?
C22 C23 C28 C27 180(2) . . . . ?
C23 C24 C25 C26 6(4) . . . . ?
C24 C23 C28 C27 0(4) . . . . ?
C24 C25 C26 C27 -2(4) . . . . ?
C24 C25 C26 C29 179(2) . . . . ?
C25 C26 C27 C28 -3(4) . . . . ?
C25 C26 C29 O3 -11(4) . . . . ?
C25 C26 C29 O4 176(2) . . . . ?
C26 C27 C28 C23 4(4) . . . . ?
C27 C26 C29 O3 170(3) . . . . ?
C27 C26 C29 O4 -3(4) . . . . ?
C28 C23 C24 C25 -5(4) . . . . ?
C29 C26 C27 C28 176(2) . . . . ?
C30 C31 C32 C33 -173(2) . . . 3_556 ?
C30 C31 C33 C32 174(2) . . . 3_556 ?
C32 C31 C33 C32 7(5) . . . 3_556 ?
C33 C31 C32 C33 -8(5) . . . 3_556 ?
