#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:14:20 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717816.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_7717816
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         'C28 H38 N2 O Zn, 0.5[C6H14]'
_chemical_formula_sum            'C28 H38 N2 O Zn'
_chemical_formula_weight         483.97
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   28.7896(19)
_cell_length_b                   28.7896(19)
_cell_length_c                   19.0194(9)
_cell_measurement_reflns_used    5498
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.9230
_cell_measurement_theta_min      2.2870
_cell_volume                     13652.1(14)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  48.00   0.50   75.00    --  -23.24   0.00 139.00  236
  2  ω    -53.00 -28.00   0.50   75.00    --  -23.24 134.00 -31.00   50
  3  ω    -88.00 -62.00   0.50   75.00    --  -23.24 134.00 -31.00   52
  4  ω     62.00 104.00   0.50   75.00    --   24.18-178.00-150.00   84
;
_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      0.0119564000
_diffrn_orient_matrix_UB_12      0.0283294000
_diffrn_orient_matrix_UB_13      -0.0000594000
_diffrn_orient_matrix_UB_21      -0.0258076000
_diffrn_orient_matrix_UB_22      -0.0025422000
_diffrn_orient_matrix_UB_23      -0.0001110000
_diffrn_orient_matrix_UB_31      -0.0000966000
_diffrn_orient_matrix_UB_32      -0.0000249000
_diffrn_orient_matrix_UB_33      0.0373038000
_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  0.0229
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17296
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.582
_diffrn_reflns_theta_min         1.953
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11177
_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    1.060
_exptl_crystal_description       block
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0488
_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)+(0.0586P)²+3.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4307
_reflns_number_total             7338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03395g2.cif
_cod_data_source_block           d31---c4
_cod_depositor_comments
'Adding full bibliography for 7717814--7717818.cif.'
_cod_original_cell_volume        13652.1(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7717816
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CHNOZn
_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   0.907
_shelx_estimated_absorpt_t_min   0.886
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Restrained distances
 C27-C26
 1.54 with sigma of 0.01
 C24'-C23 = C24-C23
 1.54 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C24': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Others
 Sof(H23C)=Sof(H23D)=Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Riding coordinates:
 C24(H24A,H24B,H24C), C24'(H24D,H24E,H24F)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C20(H20)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B), C28(H28A,
 H28B), C27(H27A,H27B), C23(H23A,H23B), C23(H23C,H23D), C26(H26A,H26B),
 C25(H25A,H25B)
4.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C8(H8), C2(H2), C5(H5), C4(H4), C9(H9), C3(H3), C10(H10)
4.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 423 electrons were 
found in a volume of 2853Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H14] per Asymmetric Unit 
which account for 450 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.548
_oxdiff_exptl_absorpt_empirical_full_min 0.536
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.38589(2) 0.31548(2) 0.31051(2) 0.07511(13) Uani 1 1 d . . . . .
N1 N 0.31980(7) 0.31764(7) 0.28964(8) 0.0629(5) Uani 1 1 d . . . . .
O1 O 0.38493(8) 0.26508(8) 0.21564(8) 0.0902(5) Uani 1 1 d . . . . .
N2 N 0.33597(8) 0.24661(8) 0.37185(8) 0.0705(5) Uani 1 1 d . . . . .
C7 C 0.38024(10) 0.49740(9) 0.21022(11) 0.0714(6) Uani 1 1 d . . . . .
C14 C 0.31681(9) 0.36209(9) 0.28386(9) 0.0621(6) Uani 1 1 d . . . . .
H14 H 0.287635 0.360775 0.306787 0.075 Uiso 1 1 calc R U . . .
C13 C 0.34953(9) 0.40987(9) 0.24971(10) 0.0643(6) Uani 1 1 d . . . . .
C15 C 0.27211(9) 0.27213(8) 0.32229(10) 0.0639(6) Uani 1 1 d . . . . .
H15 H 0.264715 0.284392 0.366756 0.077 Uiso 1 1 calc R U . . .
C12 C 0.34193(9) 0.45622(9) 0.25365(10) 0.0650(6) Uani 1 1 d . . . . .
C1 C 0.39398(9) 0.42457(9) 0.20120(9) 0.0668(6) Uani 1 1 d . . . . .
C20 C 0.28272(10) 0.22630(9) 0.33804(10) 0.0660(6) Uani 1 1 d . . . . .
H20 H 0.284822 0.211689 0.292373 0.079 Uiso 1 1 calc R U . . .
C6 C 0.41253(10) 0.47780(9) 0.17715(10) 0.0711(7) Uani 1 1 d . . . . .
C16 C 0.22239(10) 0.25037(10) 0.27630(12) 0.0757(7) Uani 1 1 d . . . . .
H16A H 0.228954 0.237604 0.232287 0.091 Uiso 1 1 calc R U . . .
H16B H 0.215029 0.279017 0.265635 0.091 Uiso 1 1 calc R U . . .
C11 C 0.30582(10) 0.46572(10) 0.29127(12) 0.0753(7) Uani 1 1 d . . . . .
H11 H 0.280351 0.439227 0.320296 0.090 Uiso 1 1 calc R U . . .
C8 C 0.38162(12) 0.54648(11) 0.20453(15) 0.0904(8) Uani 1 1 d . . . . .
H8 H 0.406763 0.573378 0.175638 0.109 Uiso 1 1 calc R U . . .
C2 C 0.41810(11) 0.39718(11) 0.17498(11) 0.0813(7) Uani 1 1 d . . . . .
H2 H 0.406262 0.362178 0.189537 0.098 Uiso 1 1 calc R U . . .
C5 C 0.45455(11) 0.50155(12) 0.12884(13) 0.0861(8) Uani 1 1 d . . . . .
H5 H 0.466675 0.536381 0.113298 0.103 Uiso 1 1 calc R U . . .
C19 C 0.23504(12) 0.18090(11) 0.37652(13) 0.0885(8) Uani 1 1 d . . . . .
H19A H 0.242211 0.151922 0.385627 0.106 Uiso 1 1 calc R U . . .
H19B H 0.230018 0.193866 0.421339 0.106 Uiso 1 1 calc R U . . .
C4 C 0.47777(12) 0.47321(14) 0.10451(13) 0.0956(9) Uani 1 1 d . . . . .
H4 H 0.505863 0.489017 0.072454 0.115 Uiso 1 1 calc R U . . .
C9 C 0.34568(13) 0.55460(12) 0.24182(18) 0.1006(9) Uani 1 1 d . . . . .
H9 H 0.346419 0.587176 0.238105 0.121 Uiso 1 1 calc R U . . .
C3 C 0.45993(12) 0.42140(13) 0.12703(12) 0.0930(8) Uani 1 1 d . . . . .
H3 H 0.476036 0.402585 0.109962 0.112 Uiso 1 1 calc R U . . .
C22 C 0.35373(13) 0.20658(12) 0.37056(13) 0.0923(8) Uani 1 1 d . . . . .
H22A H 0.352728 0.194702 0.323139 0.138 Uiso 1 1 calc R U . . .
H22B H 0.330306 0.176507 0.399415 0.138 Uiso 1 1 calc R U . . .
H22C H 0.389696 0.222506 0.388303 0.138 Uiso 1 1 calc R U . . .
C18 C 0.18454(12) 0.16019(11) 0.33289(15) 0.0955(8) Uani 1 1 d . . . . .
H18A H 0.188086 0.143279 0.290709 0.115 Uiso 1 1 calc R U . . .
H18B H 0.154310 0.133236 0.359526 0.115 Uiso 1 1 calc R U . . .
C10 C 0.30811(12) 0.51469(11) 0.28518(15) 0.0928(8) Uani 1 1 d . . . . .
H10 H 0.284141 0.520966 0.310477 0.111 Uiso 1 1 calc R U . . .
C21 C 0.33717(13) 0.26463(13) 0.44543(11) 0.0986(9) Uani 1 1 d . . . . .
H21A H 0.372976 0.280104 0.463620 0.148 Uiso 1 1 calc R U . . .
H21B H 0.313312 0.234477 0.473866 0.148 Uiso 1 1 calc R U . . .
H21C H 0.325995 0.290950 0.446311 0.148 Uiso 1 1 calc R U . . .
C17 C 0.17372(11) 0.20467(11) 0.31240(14) 0.0885(8) Uani 1 1 d . . . . .
H17A H 0.164994 0.218174 0.354095 0.106 Uiso 1 1 calc R U . . .
H17B H 0.143156 0.190582 0.280905 0.106 Uiso 1 1 calc R U . . .
C28 C 0.34956(13) 0.24966(13) 0.15673(13) 0.1004(9) Uani 1 1 d . . . . .
H28A H 0.331913 0.270838 0.154910 0.120 Uiso 1 1 calc R U . . .
H28B H 0.322365 0.212066 0.160007 0.120 Uiso 1 1 calc R U . . .
C27 C 0.3829(2) 0.25932(18) 0.09357(17) 0.1462(16) Uani 1 1 d D . . . .
H27A H 0.363614 0.231931 0.058367 0.175 Uiso 1 1 calc R U . . .
H27B H 0.393438 0.294146 0.073390 0.175 Uiso 1 1 calc R U . . .
C23 C 0.46086(14) 0.36425(17) 0.3362(2) 0.1288(12) Uani 1 1 d D U . . .
H23A H 0.481835 0.372713 0.293352 0.155 Uiso 0.831(7) 1 calc R U P A 1
H23B H 0.463268 0.397346 0.352337 0.155 Uiso 0.831(7) 1 calc R U P A 1
H23C H 0.463717 0.399187 0.339974 0.155 Uiso 0.169(7) 1 calc R U P A 2
H23D H 0.464056 0.354120 0.383825 0.155 Uiso 0.169(7) 1 calc R U P A 2
C26 C 0.4298(2) 0.2572(2) 0.1183(2) 0.1644(19) Uani 1 1 d D . . . .
H26A H 0.425936 0.222349 0.108320 0.197 Uiso 1 1 calc R U . . .
H26B H 0.462037 0.284497 0.095230 0.197 Uiso 1 1 calc R U . . .
C25 C 0.43288(17) 0.26660(19) 0.19370(19) 0.1404(14) Uani 1 1 d . . . . .
H25A H 0.436882 0.239236 0.218155 0.168 Uiso 1 1 calc R U . . .
H25B H 0.463666 0.301288 0.204618 0.168 Uiso 1 1 calc R U . . .
C24 C 0.4875(2) 0.3487(3) 0.3887(4) 0.220(4) Uani 0.831(7) 1 d D U P A 1
H24A H 0.513048 0.341350 0.366246 0.330 Uiso 0.831(7) 1 d R U P A 1
H24B H 0.461478 0.317260 0.413356 0.330 Uiso 0.831(7) 1 d R U P A 1
H24C H 0.505768 0.377670 0.421416 0.330 Uiso 0.831(7) 1 d R U P A 1
C24' C 0.5121(7) 0.3750(13) 0.3004(13) 0.182(9) Uani 0.169(7) 1 d D U P A 2
H24D H 0.531122 0.365109 0.332938 0.273 Uiso 0.169(7) 1 d R U P A 2
H24E H 0.531812 0.413049 0.292918 0.273 Uiso 0.169(7) 1 d R U P A 2
H24F H 0.507932 0.356859 0.256478 0.273 Uiso 0.169(7) 1 d R U P A 2
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 98.85(7) . . ?
N1 Zn1 N2 85.81(7) . . ?
N2 Zn1 O1 93.03(7) . . ?
C23 Zn1 N1 139.56(14) . . ?
C23 Zn1 O1 107.95(13) . . ?
C23 Zn1 N2 121.40(13) . . ?
C14 N1 Zn1 125.04(15) . . ?
C14 N1 C15 114.15(18) . . ?
C15 N1 Zn1 111.71(13) . . ?
C28 O1 Zn1 126.30(17) . . ?
C25 O1 Zn1 120.3(2) . . ?
C25 O1 C28 108.1(2) . . ?
C20 N2 Zn1 102.30(11) . . ?
C20 N2 C21 112.58(19) . . ?
C22 N2 Zn1 112.51(15) . . ?
C22 N2 C20 112.18(19) . . ?
C22 N2 C21 109.35(19) . . ?
C21 N2 Zn1 107.73(16) . . ?
C12 C7 C6 108.1(2) . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 C6 131.3(2) . . ?
N1 C14 H14 114.4 . . ?
N1 C14 C13 131.1(2) . . ?
C13 C14 H14 114.4 . . ?
C14 C13 C12 123.2(2) . . ?
C14 C13 C1 130.5(2) . . ?
C12 C13 C1 106.17(19) . . ?
N1 C15 H15 108.4 . . ?
N1 C15 C20 110.48(18) . . ?
N1 C15 C16 112.90(17) . . ?
C20 C15 H15 108.4 . . ?
C16 C15 H15 108.4 . . ?
C16 C15 C20 108.13(18) . . ?
C7 C12 C13 109.0(2) . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 C13 132.3(2) . . ?
C6 C1 C13 108.6(2) . . ?
C2 C1 C13 133.1(2) . . ?
C2 C1 C6 118.3(2) . . ?
N2 C20 C15 110.97(18) . . ?
N2 C20 H20 106.2 . . ?
N2 C20 C19 115.98(18) . . ?
C15 C20 H20 106.2 . . ?
C15 C20 C19 110.56(19) . . ?
C19 C20 H20 106.2 . . ?
C1 C6 C7 108.1(2) . . ?
C5 C6 C7 131.5(2) . . ?
C5 C6 C1 120.4(3) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.5(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C18 C19 C20 110.5(2) . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C19 111.8(2) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 C16 110.9(2) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O1 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
O1 C28 C27 106.5(3) . . ?
H28A C28 H28B 108.6 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C26 C27 C28 105.0(3) . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
Zn1 C23 H23A 107.2 . . ?
Zn1 C23 H23B 107.2 . . ?
Zn1 C23 H23C 104.7 . . ?
Zn1 C23 H23D 104.7 . . ?
H23A C23 H23B 106.8 . . ?
H23C C23 H23D 105.7 . . ?
C24 C23 Zn1 120.7(4) . . ?
C24 C23 H23A 107.2 . . ?
C24 C23 H23B 107.2 . . ?
C24' C23 Zn1 130.4(11) . . ?
C24' C23 H23C 104.7 . . ?
C24' C23 H23D 104.7 . . ?
C27 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C25 C26 C27 106.3(3) . . ?
C25 C26 H26A 110.5 . . ?
C25 C26 H26B 110.5 . . ?
O1 C25 C26 108.5(3) . . ?
O1 C25 H25A 110.0 . . ?
O1 C25 H25B 110.0 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C23 C24 H24C 108.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24' H24D 107.0 . . ?
C23 C24' H24E 105.1 . . ?
C23 C24' H24F 116.0 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 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 N1 1.9749(19) . ?
Zn1 O1 2.3069(17) . ?
Zn1 N2 2.1232(19) . ?
Zn1 C23 1.959(4) . ?
N1 C14 1.330(3) . ?
N1 C15 1.479(3) . ?
O1 C28 1.427(3) . ?
O1 C25 1.422(4) . ?
N2 C20 1.486(3) . ?
N2 C22 1.476(3) . ?
N2 C21 1.487(3) . ?
C7 C12 1.413(3) . ?
C7 C6 1.450(4) . ?
C7 C8 1.398(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.380(3) . ?
C13 C12 1.458(3) . ?
C13 C1 1.458(3) . ?
C15 H15 0.9800 . ?
C15 C20 1.525(3) . ?
C15 C16 1.520(3) . ?
C12 C11 1.397(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.379(3) . ?
C20 H20 0.9800 . ?
C20 C19 1.528(3) . ?
C6 C5 1.396(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.513(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C3 H3 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.512(4) . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.475(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.460(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C24 1.460(6) . ?
C23 C24' 1.509(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.455(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9598 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9599 . ?
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 N1 C14 C13 44.5(3) . . . . ?
Zn1 N1 C15 C20 -21.66(19) . . . . ?
Zn1 N1 C15 C16 -142.89(16) . . . . ?
Zn1 O1 C28 C27 135.2(3) . . . . ?
Zn1 O1 C25 C26 -150.1(3) . . . . ?
Zn1 N2 C20 C15 -43.93(16) . . . . ?
Zn1 N2 C20 C19 -171.17(16) . . . . ?
N1 C14 C13 C12 -175.2(2) . . . . ?
N1 C14 C13 C1 9.2(4) . . . . ?
N1 C15 C20 N2 45.8(2) . . . . ?
N1 C15 C20 C19 175.94(18) . . . . ?
N1 C15 C16 C17 -178.34(19) . . . . ?
O1 C28 C27 C26 24.3(4) . . . . ?
N2 C20 C19 C18 -174.0(2) . . . . ?
C7 C12 C11 C10 0.2(3) . . . . ?
C7 C6 C5 C4 -178.6(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C14 N1 C15 C20 -170.49(17) . . . . ?
C14 N1 C15 C16 68.3(2) . . . . ?
C14 C13 C12 C7 -177.07(18) . . . . ?
C14 C13 C12 C11 3.6(3) . . . . ?
C14 C13 C1 C6 176.4(2) . . . . ?
C14 C13 C1 C2 -1.3(4) . . . . ?
C13 C12 C11 C10 179.5(2) . . . . ?
C13 C1 C6 C7 0.2(2) . . . . ?
C13 C1 C6 C5 -178.85(19) . . . . ?
C13 C1 C2 C3 178.4(2) . . . . ?
C15 N1 C14 C13 -171.4(2) . . . . ?
C15 C20 C19 C18 58.5(3) . . . . ?
C15 C16 C17 C18 -56.4(3) . . . . ?
C12 C7 C6 C1 -0.5(2) . . . . ?
C12 C7 C6 C5 178.3(2) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C12 C13 C1 C6 0.2(2) . . . . ?
C12 C13 C1 C2 -177.5(2) . . . . ?
C12 C11 C10 C9 0.3(4) . . . . ?
C1 C13 C12 C7 -0.6(2) . . . . ?
C1 C13 C12 C11 -179.9(2) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C20 C15 C16 C17 59.1(2) . . . . ?
C20 C19 C18 C17 -54.9(3) . . . . ?
C6 C7 C12 C13 0.7(2) . . . . ?
C6 C7 C12 C11 -179.89(19) . . . . ?
C6 C7 C8 C9 179.5(2) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C16 C15 C20 N2 169.81(16) . . . . ?
C16 C15 C20 C19 -60.0(2) . . . . ?
C8 C7 C12 C13 179.98(19) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C8 C7 C6 C1 -179.7(2) . . . . ?
C8 C7 C6 C5 -0.8(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C2 C1 C6 C7 178.28(19) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C19 C18 C17 C16 53.7(3) . . . . ?
C22 N2 C20 C15 -164.73(17) . . . . ?
C22 N2 C20 C19 68.0(2) . . . . ?
C21 N2 C20 C15 71.4(2) . . . . ?
C21 N2 C20 C19 -55.8(3) . . . . ?
C28 O1 C25 C26 5.6(4) . . . . ?
C28 C27 C26 C25 -20.6(5) . . . . ?
C27 C26 C25 O1 9.7(5) . . . . ?
C25 O1 C28 C27 -18.6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.293 951.0 141.2 '3 C6H14'
2 0.333 0.667 -0.559 951.0 141.2 '3 C6H14'
3 0.667 0.333 -0.892 951.0 141.2 '3 C6H14'
