#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:14:20 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717817.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_7717817
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         'C52 H54 N4 O2 Zn2'
_chemical_formula_sum            'C52 H54 N4 O2 Zn2'
_chemical_formula_weight         897.73
_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             2024-05-16
_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                101.392(7)
_cell_angle_beta                 92.843(5)
_cell_angle_gamma                116.235(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5422(4)
_cell_length_b                   9.1132(6)
_cell_length_c                   16.3399(12)
_cell_measurement_reflns_used    3294
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      2.5620
_cell_volume                     1104.86(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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00   5.00   0.50   19.31    --   24.18 -19.00-120.00  112
  2  ω    -22.00  34.00   0.50   19.31    --  -23.24 -99.00 -90.00  112
  3  ω     20.00  70.00   0.50   19.31    --   24.18-131.00 -50.00  100
  4  ω     20.00 104.00   0.50   19.31    --   24.18-137.00 133.00  168
  5  ω    -18.00  36.00   0.50   19.31    --  -23.24 -99.00  90.00  108
  6  ω    -58.00   4.00   0.50   19.31    --   24.18 -19.00 120.00  124
  7  ω    -48.00 -22.00   0.50   19.31    --  -23.24 131.00  20.00   52
  8  ω    -67.00 -42.00   0.50   19.31    --  -23.24 137.00-163.00   50
  9  ω    -52.00  21.00   0.50   19.31    --   24.18 -37.00-180.00  146
 10  ω    -72.00  -1.00   0.50   19.31    --   24.18 -19.00-150.00  142
 11  ω   -111.00   5.00   0.50   19.31    --  -23.24 -19.00 -90.00  232
;
_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      0.0166695000
_diffrn_orient_matrix_UB_12      0.0424367000
_diffrn_orient_matrix_UB_13      0.0432727000
_diffrn_orient_matrix_UB_21      0.0149829000
_diffrn_orient_matrix_UB_22      0.0755684000
_diffrn_orient_matrix_UB_23      -0.0116449000
_diffrn_orient_matrix_UB_31      -0.0909935000
_diffrn_orient_matrix_UB_32      -0.0223199000
_diffrn_orient_matrix_UB_33      -0.0011779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1515
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3824
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53286
_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    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0849
_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)+(0.1458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2817
_reflns_number_total             3824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03395g2.cif
_cod_data_source_block           l10-c4_tw
_cod_depositor_comments
'Adding full bibliography for 7717814--7717818.cif.'
_cod_original_cell_volume        1104.86(13)
_cod_database_code               7717817
_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   0.895
_shelx_estimated_absorpt_t_min   0.858
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80039
 0.19961
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C26(H26A,H26B), C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C19(H19), C10(H10), C4(H4), C3(H3), C13(H13), C16(H16),
 C18(H18), C12(H12), C17(H17), C2(H2), C11(H11)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 5.052
_oxdiff_exptl_absorpt_empirical_full_min 0.234
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
Zn1 Zn 0.42262(8) 0.64308(10) 0.35511(4) 0.0419(3) Uani 1 1 d . . . . .
O1 O 0.3126(7) 0.5196(7) 0.2274(3) 0.0575(13) Uani 1 1 d . . . . .
N2 N 0.5367(6) 0.5072(7) 0.3876(3) 0.0405(13) Uani 1 1 d . . . . .
N1 N 0.2078(6) 0.4664(8) 0.4007(3) 0.0457(14) Uani 1 1 d . . . . .
C6 C 0.4557(7) 0.4345(9) 0.4571(4) 0.0390(15) Uani 1 1 d . . . . .
H6 H 0.474281 0.335996 0.457773 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8378(7) 0.5879(8) 0.1675(4) 0.0388(14) Uani 1 1 d . . . . .
C9 C 0.6946(8) 0.3263(9) 0.2010(4) 0.0431(15) Uani 1 1 d . . . . .
C8 C 0.6786(7) 0.4502(9) 0.2677(4) 0.0390(14) Uani 1 1 d . . . . .
C1 C 0.0364(8) 0.4272(10) 0.3867(4) 0.0531(18) Uani 1 1 d . . . . .
H1 H 0.001797 0.489051 0.357892 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7848(8) 0.4054(9) 0.1405(4) 0.0449(16) Uani 1 1 d . . . . .
C5 C 0.2582(7) 0.3781(9) 0.4436(4) 0.0395(15) Uani 1 1 d . . . . .
C7 C 0.5857(7) 0.4105(9) 0.3329(4) 0.0436(16) Uani 1 1 d . . . . .
H7 H 0.552166 0.302551 0.340205 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7711(7) 0.6120(9) 0.2460(4) 0.0422(16) Uani 1 1 d . . . . .
C19 C 0.8065(8) 0.7745(10) 0.2845(4) 0.0502(17) Uani 1 1 d . . . . .
H19 H 0.768321 0.795183 0.335833 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6282(10) 0.1503(10) 0.1878(5) 0.0569(19) Uani 1 1 d . . . . .
H10 H 0.566177 0.094234 0.226545 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1362(8) 0.2470(10) 0.4722(4) 0.0508(18) Uani 1 1 d . . . . .
H4 H 0.173439 0.187339 0.501477 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4629(9) 0.8763(9) 0.3738(5) 0.0548(18) Uani 1 1 d . . . . .
H21A H 0.508123 0.932056 0.433092 0.066 Uiso 1 1 calc R U . . .
H21B H 0.552829 0.934146 0.341414 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0418(9) 0.2039(11) 0.4576(5) 0.062(2) Uani 1 1 d . . . . .
H3 H -0.125712 0.115643 0.476404 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8100(9) 0.3132(11) 0.0675(5) 0.0563(19) Uani 1 1 d . . . . .
H13 H 0.869527 0.366968 0.027460 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9306(9) 0.7204(10) 0.1322(5) 0.0544(19) Uani 1 1 d . . . . .
H16 H 0.973271 0.702021 0.081938 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8975(10) 0.9079(10) 0.2485(5) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.917434 1.016059 0.275174 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7453(11) 0.1423(12) 0.0562(5) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.760624 0.079272 0.008053 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9597(10) 0.8801(11) 0.1718(5) 0.063(2) Uani 1 1 d . . . . .
H17 H 1.020682 0.969895 0.147750 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2216(10) 0.3394(11) 0.1907(5) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.094782 0.296794 0.186968 0.078 Uiso 1 1 calc R U . . .
H23B H 0.258501 0.280503 0.224481 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2997(11) 0.8938(13) 0.3496(7) 0.085(3) Uani 1 1 d . . . . .
H22A H 0.271615 0.866089 0.289169 0.128 Uiso 1 1 calc R U . . .
H22B H 0.321628 1.007850 0.372292 0.128 Uiso 1 1 calc R U . . .
H22C H 0.202404 0.818535 0.372080 0.128 Uiso 1 1 calc R U . . .
C2 C -0.0900(8) 0.2962(10) 0.4142(5) 0.058(2) Uani 1 1 d . . . . .
H2 H -0.208353 0.270433 0.403347 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6573(12) 0.0631(11) 0.1161(6) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.616470 -0.052532 0.107672 0.085 Uiso 1 1 calc R U . . .
C26 C 0.3463(12) 0.6038(13) 0.1606(5) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.452233 0.711370 0.178010 0.090 Uiso 1 1 calc R U . . .
H26B H 0.247854 0.623774 0.144549 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2725(14) 0.3165(15) 0.1043(6) 0.090(3) Uani 1 1 d . . . . .
H24A H 0.168268 0.247078 0.061914 0.108 Uiso 1 1 calc R U . . .
H24B H 0.348589 0.262626 0.101588 0.108 Uiso 1 1 calc R U . . .
C25 C 0.3691(15) 0.4914(18) 0.0898(6) 0.103(4) Uani 1 1 d . . . . .
H25A H 0.493388 0.523207 0.089191 0.123 Uiso 1 1 calc R U . . .
H25B H 0.319055 0.496112 0.036363 0.123 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
O1 Zn1 N1 93.2(2) . . ?
N2 Zn1 O1 102.6(2) . . ?
N2 Zn1 N1 81.2(2) . . ?
C21 Zn1 O1 108.5(3) . . ?
C21 Zn1 N2 140.6(2) . . ?
C21 Zn1 N1 119.7(3) . . ?
C23 O1 Zn1 127.1(5) . . ?
C26 O1 Zn1 123.5(5) . . ?
C26 O1 C23 108.5(6) . . ?
C6 N2 Zn1 109.0(3) . . ?
C7 N2 Zn1 124.8(4) . . ?
C7 N2 C6 115.1(6) . . ?
C1 N1 Zn1 128.5(5) . . ?
C1 N1 C5 119.3(6) . . ?
C5 N1 Zn1 111.9(4) . . ?
N2 C6 C6 110.1(7) . 2_666 ?
N2 C6 H6 108.7 . . ?
N2 C6 C5 110.3(5) . . ?
C6 C6 H6 108.7 2_666 . ?
C5 C6 C6 110.4(6) . 2_666 ?
C5 C6 H6 108.7 . . ?
C20 C15 C14 106.1(6) . . ?
C16 C15 C14 132.2(6) . . ?
C16 C15 C20 121.7(7) . . ?
C14 C9 C8 109.8(6) . . ?
C14 C9 C10 119.0(6) . . ?
C10 C9 C8 131.1(6) . . ?
C7 C8 C9 124.1(6) . . ?
C7 C8 C20 130.1(6) . . ?
C20 C8 C9 105.7(5) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(7) . . ?
C2 C1 H1 119.4 . . ?
C9 C14 C15 108.8(5) . . ?
C9 C14 C13 121.3(7) . . ?
C13 C14 C15 129.8(6) . . ?
N1 C5 C6 115.1(5) . . ?
N1 C5 C4 121.2(6) . . ?
C4 C5 C6 123.7(6) . . ?
N2 C7 C8 128.4(7) . . ?
N2 C7 H7 115.8 . . ?
C8 C7 H7 115.8 . . ?
C15 C20 C8 109.5(6) . . ?
C19 C20 C15 116.9(7) . . ?
C19 C20 C8 133.6(6) . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(7) . . ?
C11 C10 H10 120.8 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C3 C4 H4 119.9 . . ?
Zn1 C21 H21A 108.7 . . ?
Zn1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 Zn1 114.1(5) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 C4 117.7(7) . . ?
C2 C3 H3 121.2 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 H13 120.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.2 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(8) . . ?
C17 C18 H18 119.9 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
O1 C23 C24 105.3(8) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C10 C11 C12 122.1(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
O1 C26 H26A 110.5 . . ?
O1 C26 H26B 110.5 . . ?
O1 C26 C25 106.0(9) . . ?
H26A C26 H26B 108.7 . . ?
C25 C26 H26A 110.5 . . ?
C25 C26 H26B 110.5 . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C23 C24 C25 106.1(8) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C26 C25 C24 105.5(8) . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
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 2.109(5) . ?
Zn1 N2 2.010(6) . ?
Zn1 N1 2.123(5) . ?
Zn1 C21 1.954(8) . ?
O1 C23 1.448(10) . ?
O1 C26 1.424(10) . ?
N2 C6 1.476(8) . ?
N2 C7 1.342(8) . ?
N1 C1 1.340(8) . ?
N1 C5 1.351(9) . ?
C6 C6 1.548(12) 2_666 ?
C6 H6 0.9800 . ?
C6 C5 1.520(8) . ?
C15 C14 1.480(10) . ?
C15 C20 1.445(8) . ?
C15 C16 1.376(10) . ?
C9 C8 1.466(9) . ?
C9 C14 1.398(9) . ?
C9 C10 1.410(10) . ?
C8 C7 1.370(9) . ?
C8 C20 1.459(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(11) . ?
C14 C13 1.402(10) . ?
C5 C4 1.379(9) . ?
C7 H7 0.9300 . ?
C20 C19 1.378(10) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.513(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(12) . ?
C13 H13 0.9300 . ?
C13 C12 1.371(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.407(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(12) . ?
C17 H17 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.470(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.511(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
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 C23 C24 -144.4(6) . . . . ?
Zn1 O1 C26 C25 138.9(6) . . . . ?
Zn1 N2 C6 C6 -83.4(6) . . . 2_666 ?
Zn1 N2 C6 C5 38.6(6) . . . . ?
Zn1 N2 C7 C8 47.1(8) . . . . ?
Zn1 N1 C1 C2 173.4(5) . . . . ?
Zn1 N1 C5 C6 5.6(7) . . . . ?
Zn1 N1 C5 C4 -174.4(5) . . . . ?
O1 C23 C24 C25 -9.2(10) . . . . ?
O1 C26 C25 C24 23.8(10) . . . . ?
N2 C6 C5 N1 -29.2(8) . . . . ?
N2 C6 C5 C4 150.8(6) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
N1 C5 C4 C3 -0.2(11) . . . . ?
C6 N2 C7 C8 -173.0(6) . . . . ?
C6 C6 C5 N1 92.6(7) 2_666 . . . ?
C6 C6 C5 C4 -87.3(9) 2_666 . . . ?
C6 C5 C4 C3 179.7(6) . . . . ?
C15 C14 C13 C12 -179.0(7) . . . . ?
C15 C20 C19 C18 1.7(10) . . . . ?
C15 C16 C17 C18 1.0(12) . . . . ?
C9 C8 C7 N2 -166.8(5) . . . . ?
C9 C8 C20 C15 1.4(6) . . . . ?
C9 C8 C20 C19 -177.8(7) . . . . ?
C9 C14 C13 C12 -0.5(10) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C8 C9 C14 C15 2.1(7) . . . . ?
C8 C9 C14 C13 -176.7(6) . . . . ?
C8 C9 C10 C11 176.9(7) . . . . ?
C8 C20 C19 C18 -179.1(7) . . . . ?
C1 N1 C5 C6 -179.1(6) . . . . ?
C1 N1 C5 C4 0.8(9) . . . . ?
C14 C15 C20 C8 -0.2(6) . . . . ?
C14 C15 C20 C19 179.2(5) . . . . ?
C14 C15 C16 C17 179.4(7) . . . . ?
C14 C9 C8 C7 174.9(6) . . . . ?
C14 C9 C8 C20 -2.2(6) . . . . ?
C14 C9 C10 C11 1.0(10) . . . . ?
C14 C13 C12 C11 -0.2(12) . . . . ?
C5 N1 C1 C2 -1.0(10) . . . . ?
C5 C4 C3 C2 -0.1(11) . . . . ?
C7 N2 C6 C6 130.7(6) . . . 2_666 ?
C7 N2 C6 C5 -107.3(6) . . . . ?
C7 C8 C20 C15 -175.5(6) . . . . ?
C7 C8 C20 C19 5.3(11) . . . . ?
C20 C15 C14 C9 -1.2(7) . . . . ?
C20 C15 C14 C13 177.5(7) . . . . ?
C20 C15 C16 C17 -0.6(10) . . . . ?
C20 C8 C7 N2 9.5(11) . . . . ?
C20 C19 C18 C17 -1.4(12) . . . . ?
C19 C18 C17 C16 -0.1(13) . . . . ?
C10 C9 C8 C7 -1.3(10) . . . . ?
C10 C9 C8 C20 -178.4(7) . . . . ?
C10 C9 C14 C15 178.9(6) . . . . ?
C10 C9 C14 C13 0.1(10) . . . . ?
C4 C3 C2 C1 0.0(12) . . . . ?
C13 C12 C11 C10 1.2(14) . . . . ?
C16 C15 C14 C9 178.7(7) . . . . ?
C16 C15 C14 C13 -2.6(12) . . . . ?
C16 C15 C20 C8 179.9(6) . . . . ?
C16 C15 C20 C19 -0.7(9) . . . . ?
C23 O1 C26 C25 -30.8(9) . . . . ?
C23 C24 C25 C26 -8.7(11) . . . . ?
C26 O1 C23 C24 24.8(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80039
2 0.19961
