#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:14:20 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717818.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_7717818
loop_
_publ_author_name
'Wei, Biao'
'Qin, Zhibiao'
'Miao, Hui'
'Wang, Chaoqun'
'Huang, Mengna'
'Liu, Chenxu'
'Bai, Cuibing'
'Chen, Zheng'
_publ_section_title
;
 Alkyl zinc complexes derived from formylfluorenimide ligands: synthesis,
 characterization and catalysis for hydroboration of aldehydes and
 ketones.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3427
_journal_page_last               3436
_journal_paper_doi               10.1039/d4dt03395g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C29 H28 N2 O Zn'
_chemical_formula_sum            'C29 H28 N2 O Zn'
_chemical_formula_weight         485.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-31 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.383(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0635(4)
_cell_length_b                   10.6401(4)
_cell_length_c                   19.2513(8)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2010
_cell_measurement_theta_min      2.1350
_cell_volume                     2422.43(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   5.00   0.50   16.00    --   24.18 -19.00 -30.00  114
  2  ω    -59.00  -1.00   0.50   16.00    --   24.18 -19.00 -90.00  116
  3  ω    -20.00   5.00   0.50   16.00    --   24.18 -19.00-180.00   50
  4  ω    -14.00  12.00   0.50   16.00    --   24.18 -37.00-180.00   52
  5  ω     37.00 104.00   0.50   16.00    --   24.18-136.00 -32.00  134
  6  ω     48.00  74.00   0.50   16.00    --   24.18-132.00 144.00   52
  7  ω    -64.00  21.00   0.50   16.00    --   24.18 -37.00 -30.00  170
  8  ω    -72.00 -27.00   0.50   16.00    --   24.18 -19.00-120.00   90
  9  ω   -113.00  21.00   0.50   16.00    --  -23.24 -37.00  60.00  268
 10  ω   -101.00 -25.00   0.50   16.00    --  -23.24 132.00-145.00  152
 11  ω    -66.00 -41.00   0.50   16.00    --  -23.24 136.00  31.00   50
 12  ω     43.00  81.00   0.50   16.00    --   24.18 178.00 120.00   76
 13  ω     47.00  92.00   0.50   16.00    --   24.18 178.00 -90.00   90
 14  ω     55.00  80.00   0.50   16.00    --   24.18 178.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112337000
_diffrn_orient_matrix_UB_12      0.0008609000
_diffrn_orient_matrix_UB_13      -0.0375619000
_diffrn_orient_matrix_UB_21      0.0587538000
_diffrn_orient_matrix_UB_22      0.0054489000
_diffrn_orient_matrix_UB_23      0.0004432000
_diffrn_orient_matrix_UB_31      0.0046716000
_diffrn_orient_matrix_UB_32      -0.0664438000
_diffrn_orient_matrix_UB_33      -0.0004446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31471
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0509
_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)+(0.0637P)²+1.2470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3990
_reflns_number_total             6199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03395g2.cif
_cod_data_source_block           l12-c4
_cod_depositor_comments
'Adding full bibliography for 7717814--7717818.cif.'
_cod_database_code               7717818
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNZn
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.868
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C26(H26A,H26B), C28(H28A,H28B), C24(H24A,H24B), C27(H27A,H27B)
1.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C11(H11), C5(H5), C2(H2), C18(H18), C17(H17), C8(H8),
 C23(H23), C10(H10), C3(H3), C9(H9), C21(H21), C4(H4), C22(H22)
1.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 2.106
_oxdiff_exptl_absorpt_empirical_full_min 0.464
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.48053(3) 0.69307(4) 0.60260(2) 0.07116(16) Uani 1 1 d . . . . .
O1 O 0.51137(19) 0.8459(2) 0.67779(12) 0.0768(6) Uani 1 1 d . . . . .
N1 N 0.3236(2) 0.6504(2) 0.61567(12) 0.0624(6) Uani 1 1 d . . . . .
N2 N 0.3896(2) 0.7876(2) 0.51363(13) 0.0699(7) Uani 1 1 d . . . . .
C12 C 0.3082(2) 0.6130(3) 0.80836(16) 0.0641(7) Uani 1 1 d . . . . .
C13 C 0.3418(2) 0.5912(3) 0.74037(15) 0.0609(7) Uani 1 1 d . . . . .
C15 C 0.2418(2) 0.6843(3) 0.55724(15) 0.0623(7) Uani 1 1 d . . . . .
C14 C 0.2893(2) 0.6463(3) 0.67888(15) 0.0623(7) Uani 1 1 d . . . . .
H14 H 0.221214 0.686347 0.680192 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2778(3) 0.7580(3) 0.50362(15) 0.0658(7) Uani 1 1 d . . . . .
C1 C 0.4296(2) 0.4949(3) 0.75376(17) 0.0653(7) Uani 1 1 d . . . . .
C6 C 0.4442(2) 0.4577(3) 0.82538(18) 0.0693(8) Uani 1 1 d . . . . .
C7 C 0.3686(3) 0.5301(3) 0.85931(16) 0.0689(8) Uani 1 1 d . . . . .
C16 C 0.1292(3) 0.6504(3) 0.54661(18) 0.0760(8) Uani 1 1 d . . . . .
H16 H 0.104353 0.600104 0.579948 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2357(3) 0.7009(3) 0.82858(18) 0.0753(8) Uani 1 1 d . . . . .
H11 H 0.197911 0.758337 0.795869 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1982(3) 0.7986(3) 0.44329(16) 0.0769(9) Uani 1 1 d . . . . .
C5 C 0.5226(3) 0.3636(4) 0.8520(2) 0.0909(11) Uani 1 1 d . . . . .
H5 H 0.532949 0.339224 0.899284 0.109 Uiso 1 1 calc R U . . .
C2 C 0.4912(3) 0.4359(3) 0.7092(2) 0.0804(9) Uani 1 1 d . . . . .
H2 H 0.480767 0.458085 0.661599 0.096 Uiso 1 1 calc R U . . .
C18 C 0.0843(3) 0.7624(4) 0.43600(19) 0.0906(12) Uani 1 1 d . . . . .
H18 H 0.031546 0.787771 0.396532 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0515(3) 0.6905(4) 0.4864(2) 0.0888(11) Uani 1 1 d . . . . .
H17 H -0.024020 0.667240 0.481057 0.107 Uiso 1 1 calc R U . . .
C8 C 0.3512(3) 0.5326(4) 0.92882(18) 0.0864(11) Uani 1 1 d . . . . .
H8 H 0.389639 0.476854 0.962344 0.104 Uiso 1 1 calc R U . . .
C23 C 0.4249(4) 0.8580(4) 0.46595(19) 0.0896(10) Uani 1 1 d . . . . .
H23 H 0.501667 0.875813 0.471922 0.108 Uiso 1 1 calc R U . . .
C10 C 0.2203(4) 0.7022(4) 0.8979(2) 0.0896(10) Uani 1 1 d . . . . .
H10 H 0.171206 0.760434 0.911573 0.107 Uiso 1 1 calc R U . . .
C3 C 0.5686(3) 0.3433(4) 0.7370(3) 0.0977(13) Uani 1 1 d . . . . .
H3 H 0.610983 0.304312 0.707726 0.117 Uiso 1 1 calc R U . . .
C9 C 0.2769(4) 0.6178(4) 0.9472(2) 0.0937(11) Uani 1 1 d . . . . .
H9 H 0.264337 0.619069 0.993333 0.112 Uiso 1 1 calc R U . . .
C21 C 0.2409(5) 0.8774(4) 0.39532(18) 0.0957(12) Uani 1 1 d . . . . .
H21 H 0.192088 0.908885 0.355641 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6008(4) 0.8329(4) 0.7384(2) 0.0945(12) Uani 1 1 d . . . . .
H29A H 0.673644 0.831517 0.724334 0.113 Uiso 1 1 calc R U . . .
H29B H 0.592047 0.755753 0.763679 0.113 Uiso 1 1 calc R U . . .
C26 C 0.4276(3) 0.9321(4) 0.6941(2) 0.0936(11) Uani 1 1 d . . . . .
H26A H 0.354450 0.891156 0.688359 0.112 Uiso 1 1 calc R U . . .
H26B H 0.420562 1.004593 0.663013 0.112 Uiso 1 1 calc R U . . .
C4 C 0.5837(3) 0.3081(4) 0.8075(3) 0.1007(14) Uani 1 1 d . . . . .
H4 H 0.636128 0.245996 0.824816 0.121 Uiso 1 1 calc R U . . .
C22 C 0.3513(5) 0.9070(4) 0.4067(2) 0.1058(14) Uani 1 1 d . . . . .
H22 H 0.378725 0.959649 0.375394 0.127 Uiso 1 1 calc R U . . .
C28 C 0.5915(4) 0.9440(4) 0.7835(2) 0.0998(12) Uani 1 1 d . . . . .
H28A H 0.633790 1.014712 0.770419 0.120 Uiso 1 1 calc R U . . .
H28B H 0.618594 0.924924 0.833271 0.120 Uiso 1 1 calc R U . . .
C24 C 0.6333(3) 0.6315(5) 0.6011(2) 0.1085(14) Uani 1 1 d . . . . .
H24A H 0.679065 0.704710 0.596288 0.130 Uiso 1 1 calc R U . . .
H24B H 0.662628 0.596520 0.647655 0.130 Uiso 1 1 calc R U . . .
C27 C 0.4675(4) 0.9704(5) 0.7684(2) 0.1132(14) Uani 1 1 d . . . . .
H27A H 0.429840 0.922278 0.799742 0.136 Uiso 1 1 calc R U . . .
H27B H 0.453281 1.059043 0.774459 0.136 Uiso 1 1 calc R U . . .
C25 C 0.6548(5) 0.5437(7) 0.5520(3) 0.169(3) Uani 1 1 d . . . . .
H25A H 0.616345 0.568118 0.505396 0.253 Uiso 1 1 calc R U . . .
H25B H 0.628157 0.462665 0.563263 0.253 Uiso 1 1 calc R U . . .
H25C H 0.734651 0.539713 0.553237 0.253 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O1 97.35(10) . . ?
N1 Zn1 N2 81.76(10) . . ?
N2 Zn1 O1 100.32(9) . . ?
C24 Zn1 O1 102.89(15) . . ?
C24 Zn1 N1 146.84(19) . . ?
C24 Zn1 N2 119.32(16) . . ?
C29 O1 Zn1 118.4(2) . . ?
C29 O1 C26 109.4(3) . . ?
C26 O1 Zn1 126.0(2) . . ?
C15 N1 Zn1 112.11(19) . . ?
C14 N1 Zn1 125.40(19) . . ?
C14 N1 C15 116.0(2) . . ?
C20 N2 Zn1 110.4(2) . . ?
C23 N2 Zn1 130.6(3) . . ?
C23 N2 C20 118.7(3) . . ?
C7 C12 C13 109.1(3) . . ?
C11 C12 C13 131.2(3) . . ?
C11 C12 C7 119.6(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 C1 130.8(3) . . ?
C1 C13 C12 105.8(2) . . ?
N1 C15 C20 117.2(3) . . ?
C16 C15 N1 125.0(3) . . ?
C16 C15 C20 117.8(3) . . ?
N1 C14 H14 115.8 . . ?
C13 C14 N1 128.3(3) . . ?
C13 C14 H14 115.8 . . ?
N2 C20 C15 117.3(3) . . ?
N2 C20 C19 122.4(3) . . ?
C19 C20 C15 120.3(3) . . ?
C6 C1 C13 108.4(3) . . ?
C2 C1 C13 131.7(3) . . ?
C2 C1 C6 119.8(3) . . ?
C1 C6 C7 108.9(3) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 130.9(3) . . ?
C12 C7 C6 107.8(3) . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 C6 132.2(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 C21 124.8(4) . . ?
C21 C19 C20 116.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.3 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
N2 C23 H23 118.7 . . ?
N2 C23 C22 122.6(4) . . ?
C22 C23 H23 118.7 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C19 C21 H21 119.7 . . ?
C22 C21 C19 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
O1 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
O1 C29 C28 105.6(3) . . ?
H29A C29 H29B 108.8 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
O1 C26 H26A 110.5 . . ?
O1 C26 H26B 110.5 . . ?
O1 C26 C27 106.1(3) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C29 C28 C27 102.9(3) . . ?
H28A C28 H28B 109.1 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
Zn1 C24 H24A 106.7 . . ?
Zn1 C24 H24B 106.7 . . ?
H24A C24 H24B 106.6 . . ?
C25 C24 Zn1 122.4(4) . . ?
C25 C24 H24A 106.7 . . ?
C25 C24 H24B 106.7 . . ?
C26 C27 C28 105.1(3) . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 O1 2.160(2) . ?
Zn1 N1 2.010(2) . ?
Zn1 N2 2.100(3) . ?
Zn1 C24 1.961(4) . ?
O1 C29 1.431(4) . ?
O1 C26 1.444(4) . ?
N1 C15 1.390(4) . ?
N1 C14 1.361(4) . ?
N2 C20 1.361(4) . ?
N2 C23 1.319(4) . ?
C12 C13 1.463(4) . ?
C12 C7 1.410(4) . ?
C12 C11 1.387(5) . ?
C13 C14 1.360(4) . ?
C13 C1 1.460(4) . ?
C15 C20 1.431(4) . ?
C15 C16 1.380(4) . ?
C14 H14 0.9300 . ?
C20 C19 1.420(4) . ?
C1 C6 1.412(4) . ?
C1 C2 1.391(5) . ?
C6 C7 1.445(5) . ?
C6 C5 1.403(5) . ?
C7 C8 1.395(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.406(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(5) . ?
C19 C18 1.407(6) . ?
C19 C21 1.417(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.354(6) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.370(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.400(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.344(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.485(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.474(5) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.493(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.390(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
Zn1 O1 C29 C28 -173.2(3) . . . . ?
Zn1 O1 C26 C27 150.4(3) . . . . ?
Zn1 N1 C15 C20 -8.9(3) . . . . ?
Zn1 N1 C15 C16 170.0(2) . . . . ?
Zn1 N1 C14 C13 -46.4(4) . . . . ?
Zn1 N2 C20 C15 7.1(3) . . . . ?
Zn1 N2 C20 C19 -173.5(2) . . . . ?
Zn1 N2 C23 C22 175.4(3) . . . . ?
O1 C29 C28 C27 31.3(5) . . . . ?
O1 C26 C27 C28 20.9(5) . . . . ?
N1 C15 C20 N2 0.9(4) . . . . ?
N1 C15 C20 C19 -178.5(3) . . . . ?
N1 C15 C16 C17 178.9(3) . . . . ?
N2 C20 C19 C18 178.9(3) . . . . ?
N2 C20 C19 C21 -3.0(4) . . . . ?
N2 C23 C22 C21 -3.2(6) . . . . ?
C12 C13 C14 N1 168.0(3) . . . . ?
C12 C13 C1 C6 2.2(3) . . . . ?
C12 C13 C1 C2 178.9(3) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
C12 C11 C10 C9 0.6(6) . . . . ?
C13 C12 C7 C6 1.9(3) . . . . ?
C13 C12 C7 C8 -179.9(3) . . . . ?
C13 C12 C11 C10 -178.8(3) . . . . ?
C13 C1 C6 C7 -1.1(3) . . . . ?
C13 C1 C6 C5 178.7(3) . . . . ?
C13 C1 C2 C3 -178.2(3) . . . . ?
C15 N1 C14 C13 164.2(3) . . . . ?
C15 C20 C19 C18 -1.8(4) . . . . ?
C15 C20 C19 C21 176.4(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C14 N1 C15 C20 144.6(3) . . . . ?
C14 N1 C15 C16 -36.5(4) . . . . ?
C14 C13 C1 C6 -172.1(3) . . . . ?
C14 C13 C1 C2 4.6(6) . . . . ?
C20 N2 C23 C22 2.2(5) . . . . ?
C20 C15 C16 C17 -2.2(5) . . . . ?
C20 C19 C18 C17 0.5(5) . . . . ?
C20 C19 C21 C22 2.0(5) . . . . ?
C1 C13 C14 N1 -18.6(5) . . . . ?
C1 C6 C7 C12 -0.5(3) . . . . ?
C1 C6 C7 C8 -178.3(3) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C6 C7 C8 C9 176.2(3) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C7 C12 C13 C14 172.3(3) . . . . ?
C7 C12 C13 C1 -2.6(3) . . . . ?
C7 C12 C11 C10 -2.8(5) . . . . ?
C7 C6 C5 C4 179.3(3) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C16 C15 C20 N2 -178.0(3) . . . . ?
C16 C15 C20 C19 2.6(4) . . . . ?
C11 C12 C13 C14 -11.4(5) . . . . ?
C11 C12 C13 C1 173.8(3) . . . . ?
C11 C12 C7 C6 -174.9(3) . . . . ?
C11 C12 C7 C8 3.2(4) . . . . ?
C11 C10 C9 C8 1.2(6) . . . . ?
C19 C18 C17 C16 -0.1(5) . . . . ?
C19 C21 C22 C23 0.9(6) . . . . ?
C5 C6 C7 C12 179.7(3) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C2 C1 C6 C7 -178.3(3) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C18 C19 C21 C22 180.0(4) . . . . ?
C23 N2 C20 C15 -178.4(3) . . . . ?
C23 N2 C20 C19 1.0(5) . . . . ?
C21 C19 C18 C17 -177.4(3) . . . . ?
C29 O1 C26 C27 -1.2(5) . . . . ?
C29 C28 C27 C26 -31.9(5) . . . . ?
C26 O1 C29 C28 -19.2(4) . . . . ?
