# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh5743_a
_database_code_depnum_ccdc_archive 'CCDC 2501219'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Saarland University
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 I2 N4 Zn2'
_chemical_formula_sum            'C42 H50 I2 N4 Zn2'
_chemical_formula_weight         995.40

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6589(5)
_cell_length_b                   10.4497(4)
_cell_length_c                   12.2569(8)
_cell_angle_alpha                113.997(5)
_cell_angle_beta                 91.188(5)
_cell_angle_gamma                98.880(4)
_cell_volume                     996.74(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6550
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.786
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8430
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12013
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.391
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3772
_reflns_number_gt                3166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/1 (Sheldrick, 2019),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_publication_material  'CIFTAB-2014 (SHELXL-2019/1)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+3.5716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3772
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
I1 I 0.29427(3) 1.07620(3) 0.52033(3) 0.02789(10) Uani 1 1 d . . . . .
Zn1 Zn 0.38942(5) 0.83637(5) 0.46416(4) 0.01965(12) Uani 1 1 d . . . . .
N1 N 0.3178(4) 0.6704(4) 0.3135(3) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.3322(4) 0.7541(4) 0.5784(3) 0.0213(7) Uani 1 1 d . . . . .
C1 C 0.2995(5) 0.5427(4) 0.3158(4) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.3159(5) 0.5194(5) 0.4209(4) 0.0246(9) Uani 1 1 d . . . . .
H2 H 0.328959 0.425912 0.408230 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3159(5) 0.6144(5) 0.5413(4) 0.0224(9) Uani 1 1 d . . . . .
C4 C 0.2888(6) 0.5498(5) 0.6318(4) 0.0305(10) Uani 1 1 d . . . . .
H4A H 0.180215 0.550049 0.652744 0.046 Uiso 1 1 calc R U . . .
H4B H 0.360771 0.605981 0.704227 0.046 Uiso 1 1 calc R U . . .
H4C H 0.308077 0.451707 0.596877 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2514(6) 0.4123(5) 0.2003(4) 0.0298(10) Uani 1 1 d . . . . .
H5A H 0.146229 0.412006 0.168916 0.045 Uiso 1 1 calc R U . . .
H5B H 0.250257 0.326836 0.215146 0.045 Uiso 1 1 calc R U . . .
H5C H 0.326272 0.413200 0.141668 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2778(5) 0.6813(4) 0.2024(3) 0.0193(8) Uani 1 1 d . . . . .
C7 C 0.1244(5) 0.6956(5) 0.1779(4) 0.0242(9) Uani 1 1 d . . . . .
C8 C 0.0871(5) 0.7084(5) 0.0721(4) 0.0289(10) Uani 1 1 d . . . . .
H8 H -0.015928 0.720278 0.055233 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1973(5) 0.7040(5) -0.0088(4) 0.0279(10) Uani 1 1 d . . . . .
H9 H 0.169924 0.711644 -0.081112 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3474(5) 0.6885(4) 0.0167(4) 0.0253(9) Uani 1 1 d . . . . .
H10 H 0.422705 0.684761 -0.039298 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3917(5) 0.6782(4) 0.1227(3) 0.0217(8) Uani 1 1 d . . . . .
C12 C 0.5584(5) 0.6650(5) 0.1486(4) 0.0282(10) Uani 1 1 d . . . . .
H12A H 0.605624 0.622835 0.072989 0.042 Uiso 1 1 calc R U . . .
H12B H 0.558250 0.603935 0.191785 0.042 Uiso 1 1 calc R U . . .
H12C H 0.619373 0.759507 0.197975 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0006(5) 0.6974(6) 0.2630(4) 0.0393(12) Uani 1 1 d . . . . .
H13A H -0.102021 0.692771 0.224955 0.059 Uiso 1 1 calc R U . . .
H13B H 0.025796 0.785324 0.336512 0.059 Uiso 1 1 calc R U . . .
H13C H -0.002548 0.615190 0.282859 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2872(5) 0.8406(4) 0.6952(3) 0.0217(9) Uani 1 1 d . . . . .
C15 C 0.4013(5) 0.9225(4) 0.7908(4) 0.0223(9) Uani 1 1 d . . . . .
C16 C 0.3512(6) 1.0117(5) 0.8986(4) 0.0270(9) Uani 1 1 d . . . . .
H16 H 0.426532 1.067954 0.964868 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1942(6) 1.0198(5) 0.9108(4) 0.0296(10) Uani 1 1 d . . . . .
H17 H 0.162650 1.081045 0.985041 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0846(5) 0.9399(5) 0.8163(4) 0.0303(10) Uani 1 1 d . . . . .
H18 H -0.022986 0.946670 0.825275 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1284(5) 0.8480(5) 0.7062(4) 0.0255(9) Uani 1 1 d . . . . .
C20 C 0.0072(5) 0.7628(6) 0.6027(4) 0.0393(12) Uani 1 1 d . . . . .
H20A H 0.036501 0.781547 0.533090 0.059 Uiso 1 1 calc R U . . .
H20B H -0.095035 0.789887 0.624382 0.059 Uiso 1 1 calc R U . . .
H20C H 0.000857 0.661250 0.582920 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5734(5) 0.9175(5) 0.7784(4) 0.0311(10) Uani 1 1 d . . . . .
H21A H 0.586109 0.820803 0.725200 0.047 Uiso 1 1 calc R U . . .
H21B H 0.628166 0.944679 0.857524 0.047 Uiso 1 1 calc R U . . .
H21C H 0.617896 0.983925 0.744564 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1 Zn1 2.5867(6) . ?
I1 Zn1 2.7270(6) 2_676 ?
Zn1 N1 1.954(3) . ?
Zn1 N2 1.955(3) . ?
N1 C1 1.331(5) . ?
N1 C6 1.450(5) . ?
N2 C3 1.323(5) . ?
N2 C14 1.448(5) . ?
C1 C2 1.413(6) . ?
C1 C5 1.505(6) . ?
C2 C3 1.405(6) . ?
C3 C4 1.521(6) . ?
C6 C11 1.397(6) . ?
C6 C7 1.400(6) . ?
C7 C8 1.393(6) . ?
C7 C13 1.508(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.397(6) . ?
C11 C12 1.510(6) . ?
C14 C19 1.396(6) . ?
C14 C15 1.399(6) . ?
C15 C16 1.396(6) . ?
C15 C21 1.508(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.365(7) . ?
C18 C19 1.403(6) . ?
C19 C20 1.497(6) . ?

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
Zn1 I1 Zn1 79.671(18) . 2_676 ?
N1 Zn1 N2 99.97(14) . . ?
N1 Zn1 I1 122.87(9) . . ?
N2 Zn1 I1 111.53(10) . . ?
N1 Zn1 I1 110.71(10) . 2_676 ?
N2 Zn1 I1 111.75(10) . 2_676 ?
I1 Zn1 I1 100.329(18) . 2_676 ?
C1 N1 C6 119.4(3) . . ?
C1 N1 Zn1 117.5(3) . . ?
C6 N1 Zn1 123.0(3) . . ?
C3 N2 C14 120.2(3) . . ?
C3 N2 Zn1 118.4(3) . . ?
C14 N2 Zn1 120.8(3) . . ?
N1 C1 C2 124.6(4) . . ?
N1 C1 C5 118.9(4) . . ?
C2 C1 C5 116.5(4) . . ?
C3 C2 C1 129.4(4) . . ?
N2 C3 C2 123.8(4) . . ?
N2 C3 C4 119.2(4) . . ?
C2 C3 C4 116.9(4) . . ?
C11 C6 C7 121.3(4) . . ?
C11 C6 N1 120.0(3) . . ?
C7 C6 N1 118.7(3) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C13 120.0(4) . . ?
C6 C7 C13 121.5(4) . . ?
C9 C8 C7 121.3(4) . . ?
C10 C9 C8 119.2(4) . . ?
C9 C10 C11 121.8(4) . . ?
C6 C11 C10 117.9(4) . . ?
C6 C11 C12 121.9(4) . . ?
C10 C11 C12 120.1(4) . . ?
C19 C14 C15 121.4(4) . . ?
C19 C14 N2 117.8(4) . . ?
C15 C14 N2 120.6(4) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C21 120.6(4) . . ?
C14 C15 C21 121.6(4) . . ?
C17 C16 C15 121.4(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 C19 121.0(4) . . ?
C14 C19 C18 118.4(4) . . ?
C14 C19 C20 121.2(4) . . ?
C18 C19 C20 120.4(4) . . ?

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
C6 N1 C1 C2 -171.9(4) . . . . ?
Zn1 N1 C1 C2 5.3(5) . . . . ?
C6 N1 C1 C5 5.4(6) . . . . ?
Zn1 N1 C1 C5 -177.3(3) . . . . ?
N1 C1 C2 C3 17.0(7) . . . . ?
C5 C1 C2 C3 -160.4(4) . . . . ?
C14 N2 C3 C2 162.4(4) . . . . ?
Zn1 N2 C3 C2 -9.1(5) . . . . ?
C14 N2 C3 C4 -15.0(6) . . . . ?
Zn1 N2 C3 C4 173.4(3) . . . . ?
C1 C2 C3 N2 -14.7(7) . . . . ?
C1 C2 C3 C4 162.8(4) . . . . ?
C1 N1 C6 C11 -90.7(5) . . . . ?
Zn1 N1 C6 C11 92.2(4) . . . . ?
C1 N1 C6 C7 89.7(5) . . . . ?
Zn1 N1 C6 C7 -87.4(4) . . . . ?
C11 C6 C7 C8 -0.7(6) . . . . ?
N1 C6 C7 C8 179.0(4) . . . . ?
C11 C6 C7 C13 179.4(4) . . . . ?
N1 C6 C7 C13 -1.0(6) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C13 C7 C8 C9 -178.6(4) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C7 C6 C11 C10 -0.6(6) . . . . ?
N1 C6 C11 C10 179.8(4) . . . . ?
C7 C6 C11 C12 179.1(4) . . . . ?
N1 C6 C11 C12 -0.5(6) . . . . ?
C9 C10 C11 C6 1.2(6) . . . . ?
C9 C10 C11 C12 -178.5(4) . . . . ?
C3 N2 C14 C19 -80.8(5) . . . . ?
Zn1 N2 C14 C19 90.6(4) . . . . ?
C3 N2 C14 C15 104.2(5) . . . . ?
Zn1 N2 C14 C15 -84.5(4) . . . . ?
C19 C14 C15 C16 0.5(6) . . . . ?
N2 C14 C15 C16 175.3(4) . . . . ?
C19 C14 C15 C21 -178.5(4) . . . . ?
N2 C14 C15 C21 -3.6(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C21 C15 C16 C17 178.6(4) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C15 C14 C19 C18 -0.2(6) . . . . ?
N2 C14 C19 C18 -175.1(4) . . . . ?
C15 C14 C19 C20 178.5(4) . . . . ?
N2 C14 C19 C20 3.5(6) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C17 C18 C19 C20 -179.0(4) . . . . ?

_refine_diff_density_max         1.284
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh5741_a
_database_code_depnum_ccdc_archive 'CCDC 2501220'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Saarland University
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 N4 Zn2'
_chemical_formula_sum            'C42 H52 N4 Zn2'
_chemical_formula_weight         743.61

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   12.9672(4)
_cell_length_b                   8.7179(3)
_cell_length_c                   17.1328(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.754(3)
_cell_angle_gamma                90
_cell_volume                     1864.05(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12060
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.694
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19959
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4106
_reflns_number_gt                3669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/1 (Sheldrick, 2019),                                              
SHELXLe Rev 1000 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_publication_material  'CIFTAB-2014 (SHELXL-2019/1)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+1.0304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4106
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.53640(2) 0.43134(2) 0.56523(2) 0.01607(6) Uani 1 1 d . . . . .
H1 H 0.4632(14) 0.370(2) 0.4751(10) 0.019 Uiso 1 1 d . U . . .
N1 N 0.68258(10) 0.35513(14) 0.61651(7) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.48045(10) 0.40683(14) 0.66070(7) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.72037(12) 0.34825(17) 0.69707(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.65868(12) 0.37894(18) 0.75110(9) 0.0194(3) Uani 1 1 d . . . . .
H2 H 0.697766 0.390592 0.806346 0.023 Uiso 1 1 calc R U . . .
C3 C 0.54749(12) 0.39468(17) 0.73466(9) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.83461(12) 0.2984(2) 0.73496(9) 0.0231(3) Uani 1 1 d . . . . .
H4A H 0.844929 0.194184 0.716982 0.035 Uiso 1 1 calc R U . . .
H4B H 0.849318 0.299950 0.794162 0.035 Uiso 1 1 calc R U . . .
H4C H 0.883675 0.368685 0.718305 0.035 Uiso 1 1 calc R U . . .
C5 C 0.50270(13) 0.3946(2) 0.80785(9) 0.0232(3) Uani 1 1 d . . . . .
H5A H 0.457312 0.485152 0.805968 0.035 Uiso 1 1 calc R U . . .
H5B H 0.561882 0.396942 0.857591 0.035 Uiso 1 1 calc R U . . .
H5C H 0.460000 0.301629 0.807243 0.035 Uiso 1 1 calc R U . . .
C6 C 0.75037(12) 0.29211(18) 0.57056(8) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.82755(13) 0.3831(2) 0.54976(9) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.89666(13) 0.3129(2) 0.51099(10) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.950695 0.372286 0.497360 0.032 Uiso 1 1 calc R U . . .
C9 C 0.88810(14) 0.1583(2) 0.49196(10) 0.0283(4) Uani 1 1 d . . . . .
H9 H 0.936956 0.111994 0.466598 0.034 Uiso 1 1 calc R U . . .
C10 C 0.80820(14) 0.0711(2) 0.50992(10) 0.0251(3) Uani 1 1 d . . . . .
H10 H 0.801417 -0.034319 0.495475 0.030 Uiso 1 1 calc R U . . .
C11 C 0.73777(12) 0.13649(18) 0.54893(9) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.64920(14) 0.04377(19) 0.56729(10) 0.0256(3) Uani 1 1 d . . . . .
H12A H 0.579807 0.080985 0.534102 0.038 Uiso 1 1 calc R U . . .
H12B H 0.652361 0.054431 0.624836 0.038 Uiso 1 1 calc R U . . .
H12C H 0.657791 -0.064436 0.554882 0.038 Uiso 1 1 calc R U . . .
C13 C 0.83635(15) 0.5521(2) 0.56894(12) 0.0311(4) Uani 1 1 d . . . . .
H13A H 0.781659 0.581007 0.596015 0.047 Uiso 0.5 1 calc R U P . .
H13B H 0.907624 0.574371 0.604747 0.047 Uiso 0.5 1 calc R U P . .
H13C H 0.825498 0.610680 0.518553 0.047 Uiso 0.5 1 calc R U P . .
H13D H 0.894862 0.596365 0.550195 0.047 Uiso 0.5 1 calc R U P . .
H13E H 0.768897 0.603000 0.541463 0.047 Uiso 0.5 1 calc R U P . .
H13F H 0.851022 0.566692 0.627657 0.047 Uiso 0.5 1 calc R U P . .
C14 C 0.36837(12) 0.38878(18) 0.65496(8) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.30460(13) 0.51765(19) 0.65491(9) 0.0203(3) Uani 1 1 d . . . . .
C16 C 0.19809(13) 0.4949(2) 0.65530(9) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.153882 0.581045 0.656912 0.031 Uiso 1 1 calc R U . . .
C17 C 0.15609(13) 0.3487(2) 0.65338(10) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.083404 0.335154 0.653407 0.033 Uiso 1 1 calc R U . . .
C18 C 0.21968(13) 0.2222(2) 0.65142(9) 0.0252(3) Uani 1 1 d . . . . .
H18 H 0.189804 0.122262 0.649019 0.030 Uiso 1 1 calc R U . . .
C19 C 0.32712(13) 0.23954(18) 0.65291(9) 0.0203(3) Uani 1 1 d . . . . .
C20 C 0.39806(14) 0.10218(19) 0.65511(11) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.355209 0.008324 0.650412 0.040 Uiso 1 1 calc R U . . .
H20B H 0.454487 0.100983 0.706480 0.040 Uiso 1 1 calc R U . . .
H20C H 0.430699 0.107738 0.609870 0.040 Uiso 1 1 calc R U . . .
C21 C 0.34998(14) 0.67677(19) 0.65664(10) 0.0256(3) Uani 1 1 d . . . . .
H21A H 0.370810 0.695211 0.606577 0.038 Uiso 1 1 calc R U . . .
H21B H 0.412985 0.686792 0.703350 0.038 Uiso 1 1 calc R U . . .
H21C H 0.295725 0.751995 0.661138 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.9727(12) . ?
Zn1 N1 1.9754(13) . ?
Zn1 Zn1 2.4849(3) 3_666 ?
N1 C1 1.3347(19) . ?
N1 C6 1.4388(18) . ?
N2 C3 1.3321(19) . ?
N2 C14 1.4384(19) . ?
C1 C2 1.404(2) . ?
C1 C4 1.511(2) . ?
C2 C3 1.399(2) . ?
C3 C5 1.518(2) . ?
C6 C7 1.397(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.394(2) . ?
C7 C13 1.506(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.392(2) . ?
C11 C12 1.506(2) . ?
C14 C15 1.395(2) . ?
C14 C19 1.404(2) . ?
C15 C16 1.397(2) . ?
C15 C21 1.504(2) . ?
C16 C17 1.383(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.395(2) . ?
C19 C20 1.504(2) . ?

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
N2 Zn1 N1 96.86(5) . . ?
N2 Zn1 Zn1 131.50(4) . 3_666 ?
N1 Zn1 Zn1 130.27(4) . 3_666 ?
C1 N1 C6 116.20(12) . . ?
C1 N1 Zn1 120.89(10) . . ?
C6 N1 Zn1 122.69(9) . . ?
C3 N2 C14 116.27(12) . . ?
C3 N2 Zn1 120.35(10) . . ?
C14 N2 Zn1 123.19(9) . . ?
N1 C1 C2 123.96(14) . . ?
N1 C1 C4 119.94(13) . . ?
C2 C1 C4 116.06(13) . . ?
C3 C2 C1 128.80(14) . . ?
N2 C3 C2 124.77(13) . . ?
N2 C3 C5 119.24(13) . . ?
C2 C3 C5 115.98(13) . . ?
C7 C6 C11 121.44(14) . . ?
C7 C6 N1 120.60(14) . . ?
C11 C6 N1 117.95(13) . . ?
C8 C7 C6 118.02(16) . . ?
C8 C7 C13 120.87(15) . . ?
C6 C7 C13 121.11(15) . . ?
C9 C8 C7 121.29(16) . . ?
C8 C9 C10 119.92(15) . . ?
C9 C10 C11 120.68(16) . . ?
C10 C11 C6 118.54(15) . . ?
C10 C11 C12 121.18(15) . . ?
C6 C11 C12 120.28(14) . . ?
C15 C14 C19 121.65(14) . . ?
C15 C14 N2 119.99(14) . . ?
C19 C14 N2 118.31(13) . . ?
C14 C15 C16 118.17(15) . . ?
C14 C15 C21 120.94(14) . . ?
C16 C15 C21 120.87(15) . . ?
C17 C16 C15 120.96(16) . . ?
C16 C17 C18 120.12(15) . . ?
C17 C18 C19 120.84(16) . . ?
C18 C19 C14 118.22(15) . . ?
C18 C19 C20 121.02(15) . . ?
C14 C19 C20 120.73(14) . . ?

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
C6 N1 C1 C2 -168.46(14) . . . . ?
Zn1 N1 C1 C2 6.4(2) . . . . ?
C6 N1 C1 C4 8.8(2) . . . . ?
Zn1 N1 C1 C4 -176.41(11) . . . . ?
N1 C1 C2 C3 12.3(3) . . . . ?
C4 C1 C2 C3 -165.03(16) . . . . ?
C14 N2 C3 C2 167.00(14) . . . . ?
Zn1 N2 C3 C2 -8.2(2) . . . . ?
C14 N2 C3 C5 -11.8(2) . . . . ?
Zn1 N2 C3 C5 172.93(11) . . . . ?
C1 C2 C3 N2 -11.2(3) . . . . ?
C1 C2 C3 C5 167.63(16) . . . . ?
C1 N1 C6 C7 -88.31(17) . . . . ?
Zn1 N1 C6 C7 96.97(15) . . . . ?
C1 N1 C6 C11 90.46(17) . . . . ?
Zn1 N1 C6 C11 -84.26(15) . . . . ?
C11 C6 C7 C8 -3.9(2) . . . . ?
N1 C6 C7 C8 174.88(13) . . . . ?
C11 C6 C7 C13 176.43(15) . . . . ?
N1 C6 C7 C13 -4.8(2) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C13 C7 C8 C9 -178.96(16) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C8 C9 C10 C11 -1.7(2) . . . . ?
C9 C10 C11 C6 -0.8(2) . . . . ?
C9 C10 C11 C12 178.75(15) . . . . ?
C7 C6 C11 C10 3.6(2) . . . . ?
N1 C6 C11 C10 -175.15(13) . . . . ?
C7 C6 C11 C12 -175.95(14) . . . . ?
N1 C6 C11 C12 5.3(2) . . . . ?
C3 N2 C14 C15 95.70(16) . . . . ?
Zn1 N2 C14 C15 -89.21(15) . . . . ?
C3 N2 C14 C19 -81.70(17) . . . . ?
Zn1 N2 C14 C19 93.39(14) . . . . ?
C19 C14 C15 C16 2.0(2) . . . . ?
N2 C14 C15 C16 -175.35(13) . . . . ?
C19 C14 C15 C21 -179.65(14) . . . . ?
N2 C14 C15 C21 3.0(2) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C21 C15 C16 C17 179.74(15) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C19 1.2(2) . . . . ?
C17 C18 C19 C14 -1.1(2) . . . . ?
C17 C18 C19 C20 176.83(15) . . . . ?
C15 C14 C19 C18 -0.5(2) . . . . ?
N2 C14 C19 C18 176.87(13) . . . . ?
C15 C14 C19 C20 -178.47(14) . . . . ?
N2 C14 C19 C20 -1.1(2) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene / thf'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh5824_a
_database_code_depnum_ccdc_archive 'CCDC 2501222'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Saarland University
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 N4 Zn'
_chemical_formula_sum            'C42 H50 N4 Zn'
_chemical_formula_weight         676.23

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   10.9819(2)
_cell_length_b                   17.5081(3)
_cell_length_c                   18.8427(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.554(2)
_cell_angle_gamma                90
_cell_volume                     3605.92(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    15306
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45407
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_oxdiff_exptl_absorpt_empirical_full_max 1.531
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35612
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8584
_reflns_number_gt                7087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/3 (Sheldrick),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2019/3 (Sheldrick)'
_computing_publication_material  'XCIF (Bruker AXS, Ver. 2014/2)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+1.2554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8584
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.47779(2) 0.71485(2) 0.35639(2) 0.01541(7) Uani 1 1 d . . . . .
N1 N 0.29711(12) 0.73466(7) 0.33194(7) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.53204(12) 0.81770(7) 0.31985(7) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.54512(12) 0.62519(7) 0.30375(7) 0.0181(3) Uani 1 1 d . . . . .
N4 N 0.55055(12) 0.68261(7) 0.45310(7) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.26496(15) 0.77686(9) 0.27494(9) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.34862(15) 0.81780(9) 0.23703(9) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.320855 0.830441 0.189151 0.025 Uiso 1 1 calc R U . . .
C3 C 0.46700(15) 0.84220(9) 0.26065(9) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.13113(16) 0.78645(10) 0.24864(10) 0.0253(4) Uani 1 1 d . . . . .
H4A H 0.124001 0.806013 0.199689 0.038 Uiso 1 1 calc R U . . .
H4B H 0.093093 0.822585 0.279522 0.038 Uiso 1 1 calc R U . . .
H4C H 0.089682 0.736948 0.249703 0.038 Uiso 1 1 calc R U . . .
C5 C 0.52293(18) 0.90141(10) 0.21453(10) 0.0296(4) Uani 1 1 d . . . . .
H5A H 0.607259 0.886811 0.207969 0.044 Uiso 1 1 calc R U . . .
H5B H 0.522702 0.951404 0.237915 0.044 Uiso 1 1 calc R U . . .
H5C H 0.474904 0.904198 0.167983 0.044 Uiso 1 1 calc R U . . .
C6 C 0.20163(15) 0.70532(9) 0.37148(9) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.14017(16) 0.63692(10) 0.35124(10) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.05454(19) 0.60838(13) 0.39420(11) 0.0377(5) Uani 1 1 d . . . . .
H8 H 0.014574 0.561455 0.381772 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0264(2) 0.64686(15) 0.45458(12) 0.0455(6) Uani 1 1 d . . . . .
H9 H -0.031248 0.626081 0.483761 0.055 Uiso 1 1 calc R U . . .
C10 C 0.08287(18) 0.71589(13) 0.47215(11) 0.0381(5) Uani 1 1 d . . . . .
H10 H 0.061472 0.743130 0.512740 0.046 Uiso 1 1 calc R U . . .
C11 C 0.17019(16) 0.74603(11) 0.43155(10) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.22911(18) 0.82174(10) 0.45108(10) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.316595 0.814175 0.464965 0.044 Uiso 1 1 calc R U . . .
H12B H 0.190647 0.844154 0.491020 0.044 Uiso 1 1 calc R U . . .
H12C H 0.218456 0.856204 0.409958 0.044 Uiso 1 1 calc R U . . .
C13 C 0.15911(18) 0.59592(10) 0.28305(11) 0.0301(4) Uani 1 1 d . . . . .
H13A H 0.086759 0.602655 0.248894 0.045 Uiso 1 1 calc R U . . .
H13B H 0.171906 0.541387 0.292849 0.045 Uiso 1 1 calc R U . . .
H13C H 0.230996 0.616995 0.262970 0.045 Uiso 1 1 calc R U . . .
C14 C 0.62972(15) 0.86638(9) 0.34949(9) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.75284(16) 0.84536(10) 0.34828(10) 0.0250(4) Uani 1 1 d . . . . .
C16 C 0.84334(17) 0.89486(12) 0.37904(11) 0.0315(4) Uani 1 1 d . . . . .
H16 H 0.926956 0.881094 0.378662 0.038 Uiso 1 1 calc R U . . .
C17 C 0.81413(19) 0.96300(12) 0.40984(11) 0.0351(5) Uani 1 1 d . . . . .
H17 H 0.877069 0.995977 0.429822 0.042 Uiso 1 1 calc R U . . .
C18 C 0.69290(19) 0.98306(11) 0.41149(11) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.672909 1.030052 0.432745 0.038 Uiso 1 1 calc R U . . .
C19 C 0.59900(17) 0.93518(10) 0.38232(10) 0.0260(4) Uani 1 1 d . . . . .
C20 C 0.46797(18) 0.95668(11) 0.38897(12) 0.0348(4) Uani 1 1 d . . . . .
H20A H 0.428330 0.970938 0.342001 0.052 Uiso 1 1 calc R U . . .
H20B H 0.465290 1.000021 0.421697 0.052 Uiso 1 1 calc R U . . .
H20C H 0.424915 0.913095 0.407541 0.052 Uiso 1 1 calc R U . . .
C21 C 0.78935(18) 0.77229(11) 0.31434(12) 0.0336(4) Uani 1 1 d . . . . .
H21A H 0.774049 0.776556 0.262388 0.050 Uiso 1 1 calc R U . . .
H21B H 0.741271 0.729929 0.331072 0.050 Uiso 1 1 calc R U . . .
H21C H 0.876556 0.762709 0.327432 0.050 Uiso 1 1 calc R U . . .
C22 C 0.64532(15) 0.58992(9) 0.33263(9) 0.0229(3) Uani 1 1 d . . . . .
C23 C 0.69542(15) 0.59884(10) 0.40341(10) 0.0238(3) Uani 1 1 d . . . . .
H23 H 0.774153 0.577000 0.414491 0.029 Uiso 1 1 calc R U . . .
C24 C 0.64570(15) 0.63549(9) 0.46025(9) 0.0209(3) Uani 1 1 d . . . . .
C25 C 0.71282(19) 0.53498(12) 0.28746(11) 0.0364(5) Uani 1 1 d . . . . .
H25A H 0.716324 0.556600 0.239729 0.055 Uiso 1 1 calc R U . . .
H25B H 0.669444 0.486016 0.283694 0.055 Uiso 1 1 calc R U . . .
H25C H 0.796125 0.526992 0.309909 0.055 Uiso 1 1 calc R U . . .
C26 C 0.70537(17) 0.61788(11) 0.53407(10) 0.0292(4) Uani 1 1 d . . . . .
H26A H 0.764380 0.576245 0.531323 0.044 Uiso 1 1 calc R U . . .
H26B H 0.642621 0.602502 0.564822 0.044 Uiso 1 1 calc R U . . .
H26C H 0.747803 0.663455 0.553936 0.044 Uiso 1 1 calc R U . . .
C27 C 0.48539(14) 0.59201(9) 0.23959(9) 0.0189(3) Uani 1 1 d . . . . .
C28 C 0.48867(15) 0.62643(9) 0.17279(9) 0.0210(3) Uani 1 1 d . . . . .
C29 C 0.42439(16) 0.59254(10) 0.11344(9) 0.0237(3) Uani 1 1 d . . . . .
H29 H 0.425870 0.615777 0.067975 0.028 Uiso 1 1 calc R U . . .
C30 C 0.35858(16) 0.52585(10) 0.11937(10) 0.0261(4) Uani 1 1 d . . . . .
H30 H 0.314970 0.503742 0.078437 0.031 Uiso 1 1 calc R U . . .
C31 C 0.35686(17) 0.49158(10) 0.18562(10) 0.0266(4) Uani 1 1 d . . . . .
H31 H 0.312205 0.445586 0.189783 0.032 Uiso 1 1 calc R U . . .
C32 C 0.41977(16) 0.52371(9) 0.24618(9) 0.0232(3) Uani 1 1 d . . . . .
C33 C 0.4138(2) 0.48638(11) 0.31802(11) 0.0339(4) Uani 1 1 d . . . . .
H33A H 0.348148 0.448241 0.314706 0.051 Uiso 1 1 calc R U . . .
H33B H 0.397262 0.525268 0.353243 0.051 Uiso 1 1 calc R U . . .
H33C H 0.492028 0.461398 0.332716 0.051 Uiso 1 1 calc R U . . .
C34 C 0.56239(19) 0.69722(11) 0.16286(10) 0.0309(4) Uani 1 1 d . . . . .
H34A H 0.631240 0.684696 0.135535 0.046 Uiso 1 1 calc R U . . .
H34B H 0.593532 0.717553 0.209584 0.046 Uiso 1 1 calc R U . . .
H34C H 0.510483 0.735609 0.136995 0.046 Uiso 1 1 calc R U . . .
C35 C 0.50167(15) 0.71173(9) 0.51576(9) 0.0187(3) Uani 1 1 d . . . . .
C36 C 0.40366(15) 0.67358(10) 0.54269(9) 0.0228(3) Uani 1 1 d . . . . .
C37 C 0.34882(17) 0.70697(11) 0.59904(10) 0.0298(4) Uani 1 1 d . . . . .
H37 H 0.282594 0.681694 0.617976 0.036 Uiso 1 1 calc R U . . .
C38 C 0.38937(18) 0.77604(11) 0.62757(10) 0.0316(4) Uani 1 1 d . . . . .
H38 H 0.349066 0.799042 0.664517 0.038 Uiso 1 1 calc R U . . .
C39 C 0.48819(18) 0.81145(11) 0.60238(10) 0.0285(4) Uani 1 1 d . . . . .
H39 H 0.516372 0.858574 0.622874 0.034 Uiso 1 1 calc R U . . .
C40 C 0.54800(16) 0.77983(9) 0.54748(9) 0.0228(3) Uani 1 1 d . . . . .
C41 C 0.36019(17) 0.59763(10) 0.51236(11) 0.0299(4) Uani 1 1 d . . . . .
H41A H 0.329047 0.604015 0.462198 0.045 Uiso 1 1 calc R U . . .
H41B H 0.294748 0.578097 0.539241 0.045 Uiso 1 1 calc R U . . .
H41C H 0.428499 0.561375 0.515928 0.045 Uiso 1 1 calc R U . . .
C42 C 0.66335(19) 0.81639(11) 0.52688(11) 0.0340(4) Uani 1 1 d . . . . .
H42A H 0.679555 0.798687 0.479353 0.051 Uiso 1 1 calc R U . . .
H42B H 0.731975 0.802266 0.561541 0.051 Uiso 1 1 calc R U . . .
H42C H 0.653719 0.872036 0.526307 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 1.9991(14) . ?
Zn1 N1 2.0230(14) . ?
Zn1 N3 2.0339(13) . ?
Zn1 N2 2.0373(13) . ?
N1 C1 1.323(2) . ?
N1 C6 1.439(2) . ?
N2 C3 1.336(2) . ?
N2 C14 1.440(2) . ?
N3 C22 1.331(2) . ?
N3 C27 1.441(2) . ?
N4 C24 1.328(2) . ?
N4 C35 1.437(2) . ?
C1 C2 1.412(2) . ?
C1 C4 1.514(2) . ?
C2 C3 1.400(2) . ?
C3 C5 1.520(2) . ?
C6 C11 1.408(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.392(3) . ?
C7 C13 1.504(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.505(3) . ?
C14 C15 1.404(2) . ?
C14 C19 1.410(2) . ?
C15 C16 1.401(2) . ?
C15 C21 1.502(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.399(2) . ?
C19 C20 1.504(3) . ?
C22 C23 1.401(2) . ?
C22 C25 1.524(2) . ?
C23 C24 1.404(2) . ?
C24 C26 1.511(2) . ?
C27 C28 1.399(2) . ?
C27 C32 1.408(2) . ?
C28 C29 1.396(2) . ?
C28 C34 1.502(2) . ?
C29 C30 1.383(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.394(2) . ?
C32 C33 1.510(3) . ?
C35 C36 1.403(2) . ?
C35 C40 1.407(2) . ?
C36 C37 1.398(3) . ?
C36 C41 1.507(2) . ?
C37 C38 1.379(3) . ?
C38 C39 1.374(3) . ?
C39 C40 1.393(3) . ?
C40 C42 1.503(3) . ?

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
N4 Zn1 N1 123.55(6) . . ?
N4 Zn1 N3 95.42(5) . . ?
N1 Zn1 N3 114.59(5) . . ?
N4 Zn1 N2 116.96(5) . . ?
N1 Zn1 N2 94.82(5) . . ?
N3 Zn1 N2 112.67(6) . . ?
C1 N1 C6 117.98(14) . . ?
C1 N1 Zn1 117.34(11) . . ?
C6 N1 Zn1 124.67(11) . . ?
C3 N2 C14 116.87(13) . . ?
C3 N2 Zn1 114.57(10) . . ?
C14 N2 Zn1 128.56(11) . . ?
C22 N3 C27 116.56(13) . . ?
C22 N3 Zn1 118.93(11) . . ?
C27 N3 Zn1 124.25(10) . . ?
C24 N4 C35 119.33(14) . . ?
C24 N4 Zn1 120.60(11) . . ?
C35 N4 Zn1 120.05(10) . . ?
N1 C1 C2 123.94(15) . . ?
N1 C1 C4 120.12(15) . . ?
C2 C1 C4 115.88(15) . . ?
C3 C2 C1 128.58(15) . . ?
N2 C3 C2 124.94(14) . . ?
N2 C3 C5 118.91(15) . . ?
C2 C3 C5 116.15(15) . . ?
C11 C6 C7 119.96(16) . . ?
C11 C6 N1 118.89(15) . . ?
C7 C6 N1 121.15(15) . . ?
C8 C7 C6 118.73(17) . . ?
C8 C7 C13 118.86(16) . . ?
C6 C7 C13 122.33(16) . . ?
C9 C8 C7 121.41(19) . . ?
C8 C9 C10 119.44(18) . . ?
C9 C10 C11 121.20(19) . . ?
C10 C11 C6 119.13(17) . . ?
C10 C11 C12 120.26(17) . . ?
C6 C11 C12 120.61(16) . . ?
C15 C14 C19 120.19(16) . . ?
C15 C14 N2 121.41(15) . . ?
C19 C14 N2 118.36(15) . . ?
C16 C15 C14 118.49(17) . . ?
C16 C15 C21 119.67(17) . . ?
C14 C15 C21 121.84(16) . . ?
C17 C16 C15 121.66(18) . . ?
C16 C17 C18 119.62(17) . . ?
C17 C18 C19 120.96(18) . . ?
C18 C19 C14 119.05(17) . . ?
C18 C19 C20 119.46(17) . . ?
C14 C19 C20 121.45(16) . . ?
N3 C22 C23 124.76(15) . . ?
N3 C22 C25 119.48(16) . . ?
C23 C22 C25 115.76(15) . . ?
C22 C23 C24 129.15(15) . . ?
N4 C24 C23 124.54(16) . . ?
N4 C24 C26 119.15(15) . . ?
C23 C24 C26 116.30(15) . . ?
C28 C27 C32 120.21(15) . . ?
C28 C27 N3 122.14(14) . . ?
C32 C27 N3 117.63(15) . . ?
C29 C28 C27 118.86(15) . . ?
C29 C28 C34 119.21(16) . . ?
C27 C28 C34 121.91(15) . . ?
C30 C29 C28 121.46(17) . . ?
C29 C30 C31 119.38(16) . . ?
C30 C31 C32 120.89(16) . . ?
C31 C32 C27 119.20(16) . . ?
C31 C32 C33 119.86(16) . . ?
C27 C32 C33 120.91(15) . . ?
C36 C35 C40 120.57(16) . . ?
C36 C35 N4 119.27(14) . . ?
C40 C35 N4 120.08(15) . . ?
C37 C36 C35 118.51(16) . . ?
C37 C36 C41 120.87(16) . . ?
C35 C36 C41 120.61(16) . . ?
C38 C37 C36 121.06(17) . . ?
C39 C38 C37 119.80(17) . . ?
C38 C39 C40 121.49(17) . . ?
C39 C40 C35 118.38(16) . . ?
C39 C40 C42 119.49(16) . . ?
C35 C40 C42 122.03(16) . . ?

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
C6 N1 C1 C2 170.94(15) . . . . ?
Zn1 N1 C1 C2 -9.9(2) . . . . ?
C6 N1 C1 C4 -6.2(2) . . . . ?
Zn1 N1 C1 C4 172.98(11) . . . . ?
N1 C1 C2 C3 -21.7(3) . . . . ?
C4 C1 C2 C3 155.57(17) . . . . ?
C14 N2 C3 C2 -158.31(16) . . . . ?
Zn1 N2 C3 C2 21.5(2) . . . . ?
C14 N2 C3 C5 21.3(2) . . . . ?
Zn1 N2 C3 C5 -158.86(13) . . . . ?
C1 C2 C3 N2 14.2(3) . . . . ?
C1 C2 C3 C5 -165.38(17) . . . . ?
C1 N1 C6 C11 -95.65(19) . . . . ?
Zn1 N1 C6 C11 85.24(17) . . . . ?
C1 N1 C6 C7 84.6(2) . . . . ?
Zn1 N1 C6 C7 -94.50(17) . . . . ?
C11 C6 C7 C8 -4.2(3) . . . . ?
N1 C6 C7 C8 175.59(17) . . . . ?
C11 C6 C7 C13 172.64(17) . . . . ?
N1 C6 C7 C13 -7.6(3) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C13 C7 C8 C9 -174.9(2) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C9 C10 C11 -2.1(4) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C10 C11 C12 179.1(2) . . . . ?
C7 C6 C11 C10 3.2(3) . . . . ?
N1 C6 C11 C10 -176.52(17) . . . . ?
C7 C6 C11 C12 -175.98(17) . . . . ?
N1 C6 C11 C12 4.3(2) . . . . ?
C3 N2 C14 C15 -111.03(19) . . . . ?
Zn1 N2 C14 C15 69.2(2) . . . . ?
C3 N2 C14 C19 71.1(2) . . . . ?
Zn1 N2 C14 C19 -108.70(16) . . . . ?
C19 C14 C15 C16 -1.2(3) . . . . ?
N2 C14 C15 C16 -179.03(16) . . . . ?
C19 C14 C15 C21 179.54(17) . . . . ?
N2 C14 C15 C21 1.7(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C21 C15 C16 C17 179.05(19) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 -1.4(3) . . . . ?
C17 C18 C19 C20 176.37(19) . . . . ?
C15 C14 C19 C18 2.0(3) . . . . ?
N2 C14 C19 C18 179.89(16) . . . . ?
C15 C14 C19 C20 -175.72(18) . . . . ?
N2 C14 C19 C20 2.2(3) . . . . ?
C27 N3 C22 C23 -160.70(16) . . . . ?
Zn1 N3 C22 C23 13.8(2) . . . . ?
C27 N3 C22 C25 18.9(2) . . . . ?
Zn1 N3 C22 C25 -166.59(14) . . . . ?
N3 C22 C23 C24 10.1(3) . . . . ?
C25 C22 C23 C24 -169.49(19) . . . . ?
C35 N4 C24 C23 174.88(15) . . . . ?
Zn1 N4 C24 C23 -6.5(2) . . . . ?
C35 N4 C24 C26 -4.0(2) . . . . ?
Zn1 N4 C24 C26 174.61(12) . . . . ?
C22 C23 C24 N4 -14.7(3) . . . . ?
C22 C23 C24 C26 164.21(18) . . . . ?
C22 N3 C27 C28 -108.27(18) . . . . ?
Zn1 N3 C27 C28 77.54(18) . . . . ?
C22 N3 C27 C32 73.31(19) . . . . ?
Zn1 N3 C27 C32 -100.88(15) . . . . ?
C32 C27 C28 C29 1.0(2) . . . . ?
N3 C27 C28 C29 -177.37(14) . . . . ?
C32 C27 C28 C34 -177.05(16) . . . . ?
N3 C27 C28 C34 4.6(2) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C34 C28 C29 C30 177.75(16) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C30 C31 C32 C33 178.42(17) . . . . ?
C28 C27 C32 C31 -0.9(2) . . . . ?
N3 C27 C32 C31 177.51(15) . . . . ?
C28 C27 C32 C33 -179.13(16) . . . . ?
N3 C27 C32 C33 -0.7(2) . . . . ?
C24 N4 C35 C36 -93.90(19) . . . . ?
Zn1 N4 C35 C36 87.44(16) . . . . ?
C24 N4 C35 C40 89.18(19) . . . . ?
Zn1 N4 C35 C40 -89.48(16) . . . . ?
C40 C35 C36 C37 3.5(2) . . . . ?
N4 C35 C36 C37 -173.35(15) . . . . ?
C40 C35 C36 C41 -175.33(16) . . . . ?
N4 C35 C36 C41 7.8(2) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C41 C36 C37 C38 179.16(17) . . . . ?
C36 C37 C38 C39 -2.6(3) . . . . ?
C37 C38 C39 C40 1.1(3) . . . . ?
C38 C39 C40 C35 2.7(3) . . . . ?
C38 C39 C40 C42 -173.71(18) . . . . ?
C36 C35 C40 C39 -5.0(2) . . . . ?
N4 C35 C40 C39 171.87(15) . . . . ?
C36 C35 C40 C42 171.31(16) . . . . ?
N4 C35 C40 C42 -11.8(2) . . . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh5785_a
_database_code_depnum_ccdc_archive 'CCDC 2501225'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Saarland University
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 N3 Si Zn'
_chemical_formula_sum            'C36 H51 N3 Si Zn'
_chemical_formula_weight         619.25

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1288(4)
_cell_length_b                   11.8347(4)
_cell_length_c                   13.5265(5)
_cell_angle_alpha                83.5170(10)
_cell_angle_beta                 79.3880(10)
_cell_angle_gamma                74.6300(10)
_cell_volume                     1684.56(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9682
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.792
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I?S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73884
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         29.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9472
_reflns_number_gt                8802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX 4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT  (Bruker, 2019)'
_computing_data_reduction        'SAINT  (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/3 (Sheldrick),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2019/3 (Sheldrick)'
_computing_publication_material  'XCIF (Bruker AXS, Ver. 2014.2)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.8620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9472
_refine_ls_number_parameters     419
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.34476(2) 0.65090(2) 0.25082(2) 0.01773(4) Uani 1 1 d . . . . .
Si1 Si 0.04080(3) 0.80589(3) 0.23917(3) 0.02407(8) Uani 1 1 d . . . . .
N1 N 0.51620(10) 0.63405(9) 0.27958(8) 0.01933(19) Uani 1 1 d . . . . .
N2 N 0.36515(10) 0.48728(9) 0.22409(9) 0.0215(2) Uani 1 1 d . . . . .
C1 C 0.60351(12) 0.53251(11) 0.27392(10) 0.0212(2) Uani 1 1 d . . . . .
C2 C 0.58422(12) 0.42860(11) 0.24642(10) 0.0224(2) Uani 1 1 d . . . . .
H2 H 0.656246 0.363690 0.241430 0.027 Uiso 1 1 calc R U . . .
C3 C 0.47457(12) 0.40670(11) 0.22531(10) 0.0225(2) Uani 1 1 d . . . . .
C4 C 0.48249(14) 0.28148(12) 0.20521(14) 0.0333(3) Uani 1 1 d . . . . .
H4A H 0.458888 0.280175 0.139111 0.050 Uiso 1 1 calc R U . . .
H4B H 0.424680 0.249387 0.257543 0.050 Uiso 1 1 calc R U . . .
H4C H 0.569041 0.233806 0.205957 0.050 Uiso 1 1 calc R U . . .
C5 C 0.73295(13) 0.52482(13) 0.29791(13) 0.0316(3) Uani 1 1 d . . . . .
H5A H 0.783196 0.443204 0.295952 0.047 Uiso 1 1 calc R U . . .
H5B H 0.724473 0.551825 0.365314 0.047 Uiso 1 1 calc R U . . .
H5C H 0.775099 0.574453 0.248023 0.047 Uiso 1 1 calc R U . . .
C6 C 0.54958(11) 0.73213(11) 0.31104(10) 0.0208(2) Uani 1 1 d . . . . .
C7 C 0.60149(13) 0.80747(12) 0.23905(11) 0.0266(3) Uani 1 1 d . . . . .
C8 C 0.63362(15) 0.90170(14) 0.27264(14) 0.0367(3) Uani 1 1 d . . . . .
H8 H 0.669434 0.953865 0.224906 0.044 Uiso 1 1 calc R U . . .
C9 C 0.61410(16) 0.91989(14) 0.37380(15) 0.0409(4) Uani 1 1 d . . . . .
H9 H 0.636513 0.984218 0.395200 0.049 Uiso 1 1 calc R U . . .
C10 C 0.56241(15) 0.84544(14) 0.44376(13) 0.0355(3) Uani 1 1 d . . . . .
H10 H 0.549105 0.858910 0.513311 0.043 Uiso 1 1 calc R U . . .
C11 C 0.52912(13) 0.75020(12) 0.41408(11) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.47739(16) 0.66680(15) 0.49162(12) 0.0358(3) Uani 1 1 d . . . . .
H12A H 0.406423 0.647769 0.469505 0.054 Uiso 1 1 calc R U . . .
H12B H 0.448295 0.703476 0.556073 0.054 Uiso 1 1 calc R U . . .
H12C H 0.543660 0.594664 0.499920 0.054 Uiso 1 1 calc R U . . .
C13 C 0.62514(16) 0.78749(15) 0.12900(12) 0.0362(3) Uani 1 1 d . . . . .
H13A H 0.663926 0.847735 0.090703 0.054 Uiso 1 1 calc R U . . .
H13B H 0.544927 0.791992 0.106748 0.054 Uiso 1 1 calc R U . . .
H13C H 0.682047 0.709656 0.117533 0.054 Uiso 1 1 calc R U . . .
C14 C 0.25920(12) 0.44960(11) 0.20541(11) 0.0247(3) Uani 1 1 d . . . . .
C15 C 0.17755(13) 0.41443(13) 0.28792(13) 0.0310(3) Uani 1 1 d . . . . .
C16 C 0.07475(15) 0.37820(15) 0.26811(16) 0.0434(4) Uani 1 1 d . . . . .
H16 H 0.018146 0.353886 0.322745 0.052 Uiso 1 1 calc R U . . .
C17 C 0.05429(16) 0.37720(17) 0.17113(18) 0.0490(5) Uani 1 1 d . . . . .
H17 H -0.015522 0.351552 0.159363 0.059 Uiso 1 1 calc R U . . .
C18 C 0.13449(15) 0.41318(16) 0.09091(15) 0.0416(4) Uani 1 1 d . . . . .
H18 H 0.119129 0.412500 0.024208 0.050 Uiso 1 1 calc R U . . .
C19 C 0.23845(14) 0.45077(13) 0.10634(12) 0.0306(3) Uani 1 1 d . . . . .
C20 C 0.32474(17) 0.49063(16) 0.01871(13) 0.0403(4) Uani 1 1 d . . . . .
H20A H 0.286219 0.500917 -0.042337 0.060 Uiso 1 1 calc R U . . .
H20B H 0.405671 0.431554 0.009219 0.060 Uiso 1 1 calc R U . . .
H20C H 0.338758 0.565484 0.031917 0.060 Uiso 1 1 calc R U . . .
C21 C 0.20049(16) 0.41348(16) 0.39401(13) 0.0409(4) Uani 1 1 d . . . . .
H21A H 0.277295 0.352877 0.404271 0.061 Uiso 1 1 calc R U . . .
H21B H 0.128456 0.396521 0.441362 0.061 Uiso 1 1 calc R U . . .
H21C H 0.210710 0.490409 0.405636 0.061 Uiso 1 1 calc R U . . .
C22 C 0.21031(11) 0.79948(10) 0.24796(9) 0.0196(2) Uani 1 1 d . . . . .
C23 C 0.26598(12) 0.87107(11) 0.16276(10) 0.0227(2) Uani 1 1 d . . . . .
C24 C 0.29274(13) 0.96280(12) 0.19956(11) 0.0264(3) Uani 1 1 d . . . . .
C25 C 0.25873(13) 0.95692(11) 0.30737(10) 0.0246(3) Uani 1 1 d . . . . .
C26 C 0.21235(12) 0.86069(11) 0.33797(9) 0.0211(2) Uani 1 1 d . . . . .
C27 C 0.28674(15) 0.84754(15) 0.05298(11) 0.0342(3) Uani 1 1 d . . . . .
H27A H 0.221232 0.902798 0.019925 0.051 Uiso 1 1 calc R U . . .
H27B H 0.282547 0.766974 0.046977 0.051 Uiso 1 1 calc R U . . .
H27C H 0.369958 0.857545 0.020614 0.051 Uiso 1 1 calc R U . . .
C28 C 0.34981(19) 1.05601(15) 0.13955(14) 0.0432(4) Uani 1 1 d . . . . .
H28A H 0.373724 1.037217 0.068740 0.065 Uiso 1 1 calc R U . . .
H28B H 0.424919 1.059277 0.166129 0.065 Uiso 1 1 calc R U . . .
H28C H 0.288018 1.132301 0.144631 0.065 Uiso 1 1 calc R U . . .
C29 C 0.27090(17) 1.04605(14) 0.37325(13) 0.0383(4) Uani 1 1 d . . . . .
H29A H 0.356638 1.057374 0.357438 0.058 Uiso 1 1 calc R U . . .
H29B H 0.254065 1.018096 0.444197 0.058 Uiso 1 1 calc R U . . .
H29C H 0.209917 1.120811 0.361089 0.058 Uiso 1 1 calc R U . . .
C30 C 0.16837(15) 0.82388(13) 0.44574(10) 0.0307(3) Uani 1 1 d . . . . .
H30A H 0.170029 0.740208 0.451372 0.046 Uiso 1 1 calc R U . . .
H30B H 0.082026 0.869870 0.467385 0.046 Uiso 1 1 calc R U . . .
H30C H 0.224379 0.837558 0.488684 0.046 Uiso 1 1 calc R U . . .
N3 N -0.04711(11) 0.95060(10) 0.23665(9) 0.0255(2) Uani 1 1 d . . . . .
C31 C -0.0652(14) 1.0106(9) 0.1451(10) 0.031(2) Uani 0.218(7) 1 d D U P A 1
H31A H -0.139650 0.998200 0.121634 0.037 Uiso 0.218(7) 1 calc R U P A 1
H31B H 0.010242 0.987851 0.092858 0.037 Uiso 0.218(7) 1 calc R U P A 1
C32 C -0.0867(13) 1.1364(7) 0.1724(6) 0.0371(19) Uani 0.218(7) 1 d D U P A 1
H32A H -0.012374 1.166674 0.142153 0.045 Uiso 0.218(7) 1 calc R U P A 1
H32B H -0.161287 1.186775 0.145227 0.045 Uiso 0.218(7) 1 calc R U P A 1
C33 C -0.1069(19) 1.1403(9) 0.2806(8) 0.058(3) Uani 0.218(7) 1 d D U P A 1
H33A H -0.193038 1.186938 0.305396 0.070 Uiso 0.218(7) 1 calc R U P A 1
H33B H -0.044760 1.175267 0.301559 0.070 Uiso 0.218(7) 1 calc R U P A 1
C34 C -0.089(3) 1.0113(16) 0.3212(16) 0.024(3) Uani 0.218(7) 1 d D U P A 1
H34A H -0.026128 0.989783 0.367608 0.029 Uiso 0.218(7) 1 calc R U P A 1
H34B H -0.169843 0.996344 0.357150 0.029 Uiso 0.218(7) 1 calc R U P A 1
C31B C -0.0388(3) 1.0376(3) 0.1486(3) 0.0309(7) Uani 0.782(7) 1 d D U P A 2
H31C H -0.044480 1.004743 0.085945 0.037 Uiso 0.782(7) 1 calc R U P A 2
H31D H 0.041135 1.062182 0.139333 0.037 Uiso 0.782(7) 1 calc R U P A 2
C32B C -0.1516(3) 1.13967(17) 0.17626(15) 0.0284(5) Uani 0.782(7) 1 d D U P A 2
H32C H -0.135102 1.214657 0.144152 0.034 Uiso 0.782(7) 1 calc R U P A 2
H32D H -0.227871 1.128586 0.154744 0.034 Uiso 0.782(7) 1 calc R U P A 2
C33B C -0.1684(2) 1.13900(19) 0.28979(16) 0.0269(5) Uani 0.782(7) 1 d D U P A 2
H33C H -0.257585 1.143653 0.319828 0.032 Uiso 0.782(7) 1 calc R U P A 2
H33D H -0.144014 1.206724 0.309720 0.032 Uiso 0.782(7) 1 calc R U P A 2
C34B C -0.0831(8) 1.0240(5) 0.3253(4) 0.0271(11) Uani 0.782(7) 1 d D U P A 2
H34C H -0.007327 1.037862 0.345402 0.033 Uiso 0.782(7) 1 calc R U P A 2
H34D H -0.128648 0.985215 0.383342 0.033 Uiso 0.782(7) 1 calc R U P A 2
C35 C -0.03712(15) 0.72536(14) 0.34879(15) 0.0383(4) Uani 1 1 d . . . . .
H35A H -0.123047 0.728445 0.338998 0.057 Uiso 1 1 calc R U . . .
H35B H -0.040531 0.762180 0.410946 0.057 Uiso 1 1 calc R U . . .
H35C H 0.011433 0.643285 0.353817 0.057 Uiso 1 1 calc R U . . .
C36 C 0.02175(16) 0.74508(16) 0.12266(15) 0.0422(4) Uani 1 1 d . . . . .
H36A H 0.052796 0.790821 0.063056 0.063 Uiso 1 1 calc R U . . .
H36B H -0.067727 0.749685 0.123800 0.063 Uiso 1 1 calc R U . . .
H36C H 0.070197 0.662905 0.120134 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.9563(10) . ?
Zn1 N1 1.9711(10) . ?
Zn1 C22 1.9858(12) . ?
Si1 N3 1.7327(12) . ?
Si1 C35 1.8719(17) . ?
Si1 C36 1.8727(16) . ?
Si1 C22 1.8930(13) . ?
N1 C1 1.3298(16) . ?
N1 C6 1.4369(15) . ?
N2 C3 1.3344(16) . ?
N2 C14 1.4377(16) . ?
C1 C2 1.4034(17) . ?
C1 C5 1.5115(18) . ?
C2 C3 1.3966(18) . ?
C3 C4 1.5135(18) . ?
C6 C7 1.3952(19) . ?
C6 C11 1.4018(18) . ?
C7 C8 1.401(2) . ?
C7 C13 1.498(2) . ?
C8 C9 1.378(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.395(2) . ?
C11 C12 1.500(2) . ?
C14 C19 1.399(2) . ?
C14 C15 1.402(2) . ?
C15 C16 1.401(2) . ?
C15 C21 1.501(2) . ?
C16 C17 1.374(3) . ?
C17 C18 1.377(3) . ?
C18 C19 1.401(2) . ?
C19 C20 1.498(2) . ?
C22 C23 1.4915(18) . ?
C22 C26 1.4919(17) . ?
C23 C24 1.3649(19) . ?
C23 C27 1.5063(19) . ?
C24 C25 1.4361(19) . ?
C24 C28 1.503(2) . ?
C25 C26 1.3642(19) . ?
C25 C29 1.5024(19) . ?
C26 C30 1.5038(19) . ?
N3 C34 1.36(2) . ?
N3 C31 1.377(14) . ?
N3 C31B 1.490(4) . ?
N3 C34B 1.492(7) . ?
C31 C32 1.521(11) . ?
C32 C33 1.443(11) . ?
C33 C34 1.536(15) . ?
C31B C32B 1.517(4) . ?
C32B C33B 1.512(3) . ?
C33B C34B 1.523(5) . ?

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
N2 Zn1 N1 97.46(4) . . ?
N2 Zn1 C22 136.59(5) . . ?
N1 Zn1 C22 125.90(5) . . ?
N3 Si1 C35 107.08(7) . . ?
N3 Si1 C36 106.06(7) . . ?
C35 Si1 C36 106.67(9) . . ?
N3 Si1 C22 109.85(6) . . ?
C35 Si1 C22 112.85(7) . . ?
C36 Si1 C22 113.90(7) . . ?
C1 N1 C6 117.52(10) . . ?
C1 N1 Zn1 122.19(8) . . ?
C6 N1 Zn1 120.26(8) . . ?
C3 N2 C14 117.79(10) . . ?
C3 N2 Zn1 122.16(9) . . ?
C14 N2 Zn1 120.02(8) . . ?
N1 C1 C2 124.12(11) . . ?
N1 C1 C5 119.72(11) . . ?
C2 C1 C5 116.16(11) . . ?
C3 C2 C1 129.43(12) . . ?
N2 C3 C2 124.53(11) . . ?
N2 C3 C4 119.07(12) . . ?
C2 C3 C4 116.39(11) . . ?
C7 C6 C11 121.20(12) . . ?
C7 C6 N1 119.75(12) . . ?
C11 C6 N1 119.05(12) . . ?
C6 C7 C8 118.11(14) . . ?
C6 C7 C13 121.35(13) . . ?
C8 C7 C13 120.53(14) . . ?
C9 C8 C7 121.04(15) . . ?
C10 C9 C8 120.24(14) . . ?
C9 C10 C11 120.87(15) . . ?
C10 C11 C6 118.54(14) . . ?
C10 C11 C12 120.29(14) . . ?
C6 C11 C12 121.12(13) . . ?
C19 C14 C15 121.59(13) . . ?
C19 C14 N2 119.70(12) . . ?
C15 C14 N2 118.70(13) . . ?
C16 C15 C14 117.81(16) . . ?
C16 C15 C21 120.94(15) . . ?
C14 C15 C21 121.25(13) . . ?
C17 C16 C15 121.23(17) . . ?
C16 C17 C18 120.31(15) . . ?
C17 C18 C19 120.88(17) . . ?
C14 C19 C18 118.16(15) . . ?
C14 C19 C20 121.28(13) . . ?
C18 C19 C20 120.56(15) . . ?
C23 C22 C26 102.85(10) . . ?
C23 C22 Si1 111.03(8) . . ?
C26 C22 Si1 108.95(8) . . ?
C23 C22 Zn1 102.49(8) . . ?
C26 C22 Zn1 106.05(8) . . ?
Si1 C22 Zn1 123.48(6) . . ?
C24 C23 C22 109.39(11) . . ?
C24 C23 C27 125.23(13) . . ?
C22 C23 C27 125.37(12) . . ?
C23 C24 C25 109.16(12) . . ?
C23 C24 C28 126.79(14) . . ?
C25 C24 C28 124.04(13) . . ?
C26 C25 C24 109.18(11) . . ?
C26 C25 C29 126.78(14) . . ?
C24 C25 C29 124.03(13) . . ?
C25 C26 C22 109.39(11) . . ?
C25 C26 C30 124.97(12) . . ?
C22 C26 C30 125.64(12) . . ?
C34 N3 C31 118.1(7) . . ?
C31B N3 C34B 103.7(2) . . ?
C34 N3 Si1 122.4(6) . . ?
C31 N3 Si1 119.1(5) . . ?
C31B N3 Si1 124.66(14) . . ?
C34B N3 Si1 124.0(2) . . ?
N3 C31 C32 100.6(8) . . ?
C33 C32 C31 109.7(8) . . ?
C32 C33 C34 104.7(10) . . ?
N3 C34 C33 103.6(12) . . ?
N3 C31B C32B 103.6(2) . . ?
C33B C32B C31B 104.7(2) . . ?
C32B C33B C34B 106.4(3) . . ?
N3 C34B C33B 105.0(4) . . ?

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
C6 N1 C1 C2 178.67(12) . . . . ?
Zn1 N1 C1 C2 0.69(18) . . . . ?
C6 N1 C1 C5 -1.40(18) . . . . ?
Zn1 N1 C1 C5 -179.38(10) . . . . ?
N1 C1 C2 C3 -3.7(2) . . . . ?
C5 C1 C2 C3 176.36(14) . . . . ?
C14 N2 C3 C2 -177.27(13) . . . . ?
Zn1 N2 C3 C2 0.78(19) . . . . ?
C14 N2 C3 C4 1.16(19) . . . . ?
Zn1 N2 C3 C4 179.22(10) . . . . ?
C1 C2 C3 N2 2.9(2) . . . . ?
C1 C2 C3 C4 -175.60(14) . . . . ?
C1 N1 C6 C7 90.91(15) . . . . ?
Zn1 N1 C6 C7 -91.07(13) . . . . ?
C1 N1 C6 C11 -89.10(15) . . . . ?
Zn1 N1 C6 C11 88.92(13) . . . . ?
C11 C6 C7 C8 0.4(2) . . . . ?
N1 C6 C7 C8 -179.58(12) . . . . ?
C11 C6 C7 C13 179.14(13) . . . . ?
N1 C6 C7 C13 -0.9(2) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C13 C7 C8 C9 -178.99(15) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C6 0.0(2) . . . . ?
C9 C10 C11 C12 177.61(14) . . . . ?
C7 C6 C11 C10 -0.3(2) . . . . ?
N1 C6 C11 C10 179.73(12) . . . . ?
C7 C6 C11 C12 -177.90(13) . . . . ?
N1 C6 C11 C12 2.11(19) . . . . ?
C3 N2 C14 C19 -89.18(16) . . . . ?
Zn1 N2 C14 C19 92.73(13) . . . . ?
C3 N2 C14 C15 91.99(15) . . . . ?
Zn1 N2 C14 C15 -86.11(14) . . . . ?
C19 C14 C15 C16 1.1(2) . . . . ?
N2 C14 C15 C16 179.90(13) . . . . ?
C19 C14 C15 C21 -179.98(14) . . . . ?
N2 C14 C15 C21 -1.2(2) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C21 C15 C16 C17 -179.01(16) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C15 C14 C19 C18 -1.4(2) . . . . ?
N2 C14 C19 C18 179.84(13) . . . . ?
C15 C14 C19 C20 178.82(14) . . . . ?
N2 C14 C19 C20 0.0(2) . . . . ?
C17 C18 C19 C14 0.6(2) . . . . ?
C17 C18 C19 C20 -179.55(16) . . . . ?
N3 Si1 C22 C23 -56.92(10) . . . . ?
C35 Si1 C22 C23 -176.31(9) . . . . ?
C36 Si1 C22 C23 61.87(11) . . . . ?
N3 Si1 C22 C26 55.65(10) . . . . ?
C35 Si1 C22 C26 -63.74(11) . . . . ?
C36 Si1 C22 C26 174.45(10) . . . . ?
N3 Si1 C22 Zn1 -179.07(7) . . . . ?
C35 Si1 C22 Zn1 61.53(10) . . . . ?
C36 Si1 C22 Zn1 -60.28(11) . . . . ?
C26 C22 C23 C24 -1.51(14) . . . . ?
Si1 C22 C23 C24 114.88(11) . . . . ?
Zn1 C22 C23 C24 -111.44(10) . . . . ?
C26 C22 C23 C27 179.79(12) . . . . ?
Si1 C22 C23 C27 -63.82(15) . . . . ?
Zn1 C22 C23 C27 69.85(14) . . . . ?
C22 C23 C24 C25 0.53(15) . . . . ?
C27 C23 C24 C25 179.23(13) . . . . ?
C22 C23 C24 C28 179.94(14) . . . . ?
C27 C23 C24 C28 -1.4(2) . . . . ?
C23 C24 C25 C26 0.80(16) . . . . ?
C28 C24 C25 C26 -178.63(14) . . . . ?
C23 C24 C25 C29 -177.88(13) . . . . ?
C28 C24 C25 C29 2.7(2) . . . . ?
C24 C25 C26 C22 -1.79(15) . . . . ?
C29 C25 C26 C22 176.85(13) . . . . ?
C24 C25 C26 C30 179.12(12) . . . . ?
C29 C25 C26 C30 -2.2(2) . . . . ?
C23 C22 C26 C25 2.00(13) . . . . ?
Si1 C22 C26 C25 -115.87(10) . . . . ?
Zn1 C22 C26 C25 109.25(10) . . . . ?
C23 C22 C26 C30 -178.92(12) . . . . ?
Si1 C22 C26 C30 63.21(14) . . . . ?
Zn1 C22 C26 C30 -71.68(14) . . . . ?
C35 Si1 N3 C34 44.9(14) . . . . ?
C36 Si1 N3 C34 158.5(14) . . . . ?
C22 Si1 N3 C34 -78.0(14) . . . . ?
C35 Si1 N3 C31 -141.6(7) . . . . ?
C36 Si1 N3 C31 -28.0(7) . . . . ?
C22 Si1 N3 C31 95.5(7) . . . . ?
C35 Si1 N3 C31B -163.8(2) . . . . ?
C36 Si1 N3 C31B -50.1(2) . . . . ?
C22 Si1 N3 C31B 73.4(2) . . . . ?
C35 Si1 N3 C34B 51.7(4) . . . . ?
C36 Si1 N3 C34B 165.3(4) . . . . ?
C22 Si1 N3 C34B -71.2(4) . . . . ?
C34 N3 C31 C32 19.3(19) . . . . ?
Si1 N3 C31 C32 -154.5(7) . . . . ?
N3 C31 C32 C33 -12.6(13) . . . . ?
C31 C32 C33 C34 3.5(17) . . . . ?
C31 N3 C34 C33 -18(2) . . . . ?
Si1 N3 C34 C33 155.9(10) . . . . ?
C32 C33 C34 N3 7(2) . . . . ?
C34B N3 C31B C32B -41.3(4) . . . . ?
Si1 N3 C31B C32B 168.33(18) . . . . ?
N3 C31B C32B C33B 32.1(3) . . . . ?
C31B C32B C33B C34B -11.0(4) . . . . ?
C31B N3 C34B C33B 34.3(5) . . . . ?
Si1 N3 C34B C33B -175.1(2) . . . . ?
C32B C33B C34B N3 -14.2(5) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh5731_a
_database_code_depnum_ccdc_archive 'CCDC 2501223'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Saarland University
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 N2 O Zn'
_chemical_formula_sum            'C38 H54 N2 O Zn'
_chemical_formula_weight         620.20

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.5920(3)
_cell_length_b                   20.0498(4)
_cell_length_c                   10.2782(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3419.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    16220
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_oxdiff_exptl_absorpt_empirical_full_max 1.201
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37375
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3880
_reflns_number_gt                3501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/1 (Sheldrick, 2019),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_publication_material  'CIFTAB-2014 (SHELXL-2019/1)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.4635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3880
_refine_ls_number_parameters     221
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38264(2) 0.750000 0.37296(2) 0.01745(8) Uani 1 2 d S T P A .
O1 O 0.31009(8) 0.750000 0.54283(13) 0.0260(3) Uani 1 2 d S T P . .
N1 N 0.33050(6) 0.67510(5) 0.27720(10) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.23026(10) 0.750000 0.18790(17) 0.0182(3) Uani 1 2 d S T P . .
H1 H 0.177379 0.749999 0.152462 0.022 Uiso 1 2 calc R U P . .
C2 C 0.26339(7) 0.68638(6) 0.21011(12) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.21728(9) 0.62887(7) 0.15041(14) 0.0259(3) Uani 1 1 d . . . . .
H3A H 0.198758 0.641425 0.063253 0.039 Uiso 1 1 calc R U . . .
H3B H 0.170674 0.618148 0.205118 0.039 Uiso 1 1 calc R U . . .
H3C H 0.252567 0.589801 0.144224 0.039 Uiso 1 1 calc R U . . .
C4 C 0.36873(8) 0.61046(6) 0.27459(13) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.42915(8) 0.59842(7) 0.18154(14) 0.0232(3) Uani 1 1 d . . . . .
C6 C 0.46899(9) 0.53714(8) 0.18292(16) 0.0326(3) Uani 1 1 d . . . . .
H6 H 0.509859 0.528542 0.120390 0.039 Uiso 1 1 calc R U . . .
C7 C 0.45008(10) 0.48878(8) 0.27354(18) 0.0398(4) Uani 1 1 d . . . . .
H7 H 0.477420 0.447158 0.272687 0.048 Uiso 1 1 calc R U . . .
C8 C 0.39136(11) 0.50116(8) 0.36525(16) 0.0382(4) Uani 1 1 d . . . . .
H8 H 0.378741 0.467721 0.427490 0.046 Uiso 1 1 calc R U . . .
C9 C 0.34992(10) 0.56193(7) 0.36867(14) 0.0287(3) Uani 1 1 d . . . . .
C10 C 0.28762(11) 0.57336(8) 0.47422(16) 0.0396(4) Uani 1 1 d . . . . .
H10 H 0.266864 0.619940 0.464904 0.047 Uiso 1 1 calc R U . . .
C11 C 0.32588(15) 0.56696(10) 0.60943(17) 0.0538(5) Uani 1 1 d . . . . .
H11A H 0.346953 0.521672 0.620801 0.081 Uiso 1 1 calc R U . . .
H11B H 0.285115 0.575955 0.676167 0.081 Uiso 1 1 calc R U . . .
H11C H 0.370013 0.599159 0.617760 0.081 Uiso 1 1 calc R U . . .
C12 C 0.21621(11) 0.52574(10) 0.4605(2) 0.0485(5) Uani 1 1 d . . . . .
H12A H 0.188533 0.534341 0.377953 0.073 Uiso 1 1 calc R U . . .
H12B H 0.178656 0.532762 0.532806 0.073 Uiso 1 1 calc R U . . .
H12C H 0.235646 0.479594 0.461939 0.073 Uiso 1 1 calc R U . . .
C13 C 0.45095(9) 0.65025(7) 0.07957(15) 0.0285(3) Uani 1 1 d . . . . .
H13 H 0.433018 0.694735 0.112673 0.034 Uiso 1 1 calc R U . . .
C14 C 0.54101(11) 0.65428(11) 0.0538(2) 0.0495(5) Uani 1 1 d . . . . .
H14A H 0.559516 0.612354 0.014965 0.074 Uiso 1 1 calc R U . . .
H14B H 0.569552 0.661900 0.135958 0.074 Uiso 1 1 calc R U . . .
H14C H 0.552045 0.691196 -0.006092 0.074 Uiso 1 1 calc R U . . .
C15 C 0.40702(13) 0.63713(12) -0.04778(19) 0.0535(5) Uani 1 1 d . . . . .
H15A H 0.423079 0.670593 -0.112267 0.080 Uiso 1 1 calc R U . . .
H15B H 0.348725 0.639795 -0.033356 0.080 Uiso 1 1 calc R U . . .
H15C H 0.420955 0.592552 -0.079774 0.080 Uiso 1 1 calc R U . . .
C20 C 0.50551(12) 0.750000 0.4021(2) 0.0340(5) Uani 1 2 d S T P . .
H20 H 0.5199(17) 0.750000 0.319(3) 0.041 Uiso 1 2 d S U P . .
C21 C 0.51840(9) 0.80718(9) 0.48313(17) 0.0363(4) Uani 1 1 d . . . . .
H21 H 0.516597 0.852390 0.455609 0.044 Uiso 1 1 calc R U . . .
C22 C 0.53376(10) 0.78552(9) 0.60705(16) 0.0375(4) Uani 1 1 d . . . . .
H22 H 0.542872 0.813202 0.680598 0.045 Uiso 1 1 calc R U . . .
C16 C 0.22276(13) 0.7513(12) 0.5346(2) 0.0257(7) Uani 0.5 1 d . U P A -1
H16A H 0.203253 0.721940 0.463849 0.031 Uiso 0.5 1 calc R U P A -1
H16B H 0.202901 0.797187 0.519058 0.031 Uiso 0.5 1 calc R U P A -1
C17 C 0.19559(19) 0.72581(17) 0.6664(3) 0.0359(7) Uani 0.5 1 d . U P A -1
H17A H 0.144819 0.747904 0.692903 0.043 Uiso 0.5 1 calc R U P A -1
H17B H 0.186279 0.677066 0.663018 0.043 Uiso 0.5 1 calc R U P A -1
C18 C 0.25781(18) 0.7409(6) 0.7555(3) 0.039(2) Uani 0.5 1 d . U P A -1
H18A H 0.265753 0.703148 0.816376 0.046 Uiso 0.5 1 calc R U P A -1
H18B H 0.243524 0.780962 0.806796 0.046 Uiso 0.5 1 calc R U P A -1
C19 C 0.33515(16) 0.7535(16) 0.6779(2) 0.0324(16) Uani 0.5 1 d . U P A -1
H19A H 0.357821 0.797925 0.698380 0.039 Uiso 0.5 1 calc R U P A -1
H19B H 0.376175 0.719030 0.697239 0.039 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9931(10) . ?
Zn1 N1 1.9931(10) 7_575 ?
Zn1 C20 2.060(2) . ?
Zn1 O1 2.1207(13) . ?
O1 C19 1.451(3) . ?
O1 C16 1.452(3) . ?
N1 C2 1.3292(16) . ?
N1 C4 1.4432(16) . ?
C1 C2 1.4075(14) . ?
C1 C2 1.4076(14) 7_575 ?
C2 C3 1.5137(17) . ?
C4 C5 1.4063(19) . ?
C4 C9 1.4067(19) . ?
C5 C6 1.3953(19) . ?
C5 C13 1.520(2) . ?
C6 C7 1.381(2) . ?
C7 C8 1.378(2) . ?
C8 C9 1.400(2) . ?
C9 C10 1.516(2) . ?
C10 C12 1.528(3) . ?
C10 C11 1.533(3) . ?
C13 C14 1.520(2) . ?
C13 C15 1.521(3) . ?
C20 C21 1.433(2) 7_575 ?
C20 C21 1.433(2) . ?
C21 C22 1.370(2) . ?
C22 C22 1.424(4) 7_575 ?
C16 C17 1.517(9) . ?
C17 C18 1.413(5) . ?
C18 C19 1.532(7) . ?

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 N1 97.79(6) . 7_575 ?
N1 Zn1 C20 120.07(4) . . ?
N1 Zn1 C20 120.07(4) 7_575 . ?
N1 Zn1 O1 99.22(4) . . ?
N1 Zn1 O1 99.22(4) 7_575 . ?
C20 Zn1 O1 116.24(7) . . ?
C19 O1 C16 109.94(17) . . ?
C19 O1 Zn1 128.69(15) . . ?
C16 O1 Zn1 121.23(12) . . ?
C2 N1 C4 120.76(10) . . ?
C2 N1 Zn1 119.44(8) . . ?
C4 N1 Zn1 119.67(8) . . ?
C2 C1 C2 129.98(16) . 7_575 ?
N1 C2 C1 124.44(12) . . ?
N1 C2 C3 120.26(11) . . ?
C1 C2 C3 115.30(12) . . ?
C5 C4 C9 120.46(12) . . ?
C5 C4 N1 118.68(11) . . ?
C9 C4 N1 120.72(12) . . ?
C6 C5 C4 118.81(13) . . ?
C6 C5 C13 119.75(13) . . ?
C4 C5 C13 121.43(12) . . ?
C7 C6 C5 121.16(14) . . ?
C8 C7 C6 119.72(14) . . ?
C7 C8 C9 121.41(15) . . ?
C8 C9 C4 118.42(14) . . ?
C8 C9 C10 118.98(13) . . ?
C4 C9 C10 122.60(13) . . ?
C9 C10 C12 111.61(15) . . ?
C9 C10 C11 110.72(15) . . ?
C12 C10 C11 110.63(14) . . ?
C5 C13 C14 113.00(13) . . ?
C5 C13 C15 111.18(13) . . ?
C14 C13 C15 109.30(15) . . ?
C21 C20 C21 106.2(2) 7_575 . ?
C21 C20 Zn1 103.42(11) 7_575 . ?
C21 C20 Zn1 103.42(11) . . ?
C22 C21 C20 108.34(15) . . ?
C21 C22 C22 108.49(10) . 7_575 ?
O1 C16 C17 103.8(5) . . ?
C18 C17 C16 106.9(4) . . ?
C17 C18 C19 108.0(3) . . ?
O1 C19 C18 104.5(4) . . ?

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
C4 N1 C2 C1 -168.00(13) . . . . ?
Zn1 N1 C2 C1 7.98(18) . . . . ?
C4 N1 C2 C3 11.50(18) . . . . ?
Zn1 N1 C2 C3 -172.52(9) . . . . ?
C2 C1 C2 N1 11.0(3) 7_575 . . . ?
C2 C1 C2 C3 -168.48(15) 7_575 . . . ?
C2 N1 C4 C5 92.13(15) . . . . ?
Zn1 N1 C4 C5 -83.84(13) . . . . ?
C2 N1 C4 C9 -92.10(16) . . . . ?
Zn1 N1 C4 C9 91.93(14) . . . . ?
C9 C4 C5 C6 1.1(2) . . . . ?
N1 C4 C5 C6 176.87(12) . . . . ?
C9 C4 C5 C13 -179.56(14) . . . . ?
N1 C4 C5 C13 -3.79(19) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C13 C5 C6 C7 -179.41(15) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C7 C8 C9 C10 -178.29(17) . . . . ?
C5 C4 C9 C8 -1.5(2) . . . . ?
N1 C4 C9 C8 -177.16(14) . . . . ?
C5 C4 C9 C10 177.62(15) . . . . ?
N1 C4 C9 C10 1.9(2) . . . . ?
C8 C9 C10 C12 -65.0(2) . . . . ?
C4 C9 C10 C12 115.91(16) . . . . ?
C8 C9 C10 C11 58.7(2) . . . . ?
C4 C9 C10 C11 -120.38(17) . . . . ?
C6 C5 C13 C14 -40.1(2) . . . . ?
C4 C5 C13 C14 140.54(15) . . . . ?
C6 C5 C13 C15 83.21(18) . . . . ?
C4 C5 C13 C15 -96.13(17) . . . . ?
C21 C20 C21 C22 -3.1(2) 7_575 . . . ?
Zn1 C20 C21 C22 105.46(13) . . . . ?
C20 C21 C22 C22 1.95(14) . . . 7_575 ?
C19 O1 C16 C17 -24(2) . . . . ?
Zn1 O1 C16 C17 160.0(5) . . . . ?
O1 C16 C17 C18 26.4(14) . . . . ?
C16 C17 C18 C19 -19.2(17) . . . . ?
C16 O1 C19 C18 13(2) . . . . ?
Zn1 O1 C19 C18 -171.7(7) . . . . ?
C17 C18 C19 O1 5(2) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene / thf'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh5751_a
_database_code_depnum_ccdc_archive 'CCDC 2501226'
loop_
_audit_author_name
_audit_author_address
'Bernd Morgenstern'
;Saarland University
Germany
;
_audit_update_record             
;
2025-11-07 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Zn2'
_chemical_formula_sum            'C34 H58 Zn2'
_chemical_formula_weight         597.54

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6973(10)
_cell_length_b                   11.7395(11)
_cell_length_c                   14.1251(14)
_cell_angle_alpha                107.827(3)
_cell_angle_beta                 91.855(4)
_cell_angle_gamma                100.722(3)
_cell_volume                     1651.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.471
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I?S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37670
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         27.182
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             6995
_reflns_number_gt                5792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX 4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT  (Bruker, 2019)'
_computing_data_reduction        'SAINT  (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2019/1 (Sheldrick, 2019),                                              
SHELXLe Rev 1370 (Huebschle et al., 2011)
;
_computing_molecular_graphics    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+1.9793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6995
_refine_ls_number_parameters     401
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.97045(3) 0.08752(2) 0.49687(2) 0.02544(8) Uani 1 1 d . . . . .
Zn2 Zn 0.50200(3) 0.89873(2) -0.01964(2) 0.03108(8) Uani 1 1 d . . . . .
C1 C 0.4099(2) 0.70809(19) -0.11230(18) 0.0256(5) Uani 1 1 d . . . . .
H1 H 0.337365 0.685209 -0.165517 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5424(2) 0.72868(19) -0.1276(2) 0.0304(6) Uani 1 1 d . . . . .
C3 C 0.6130(2) 0.7472(2) -0.0346(2) 0.0337(6) Uani 1 1 d . . . . .
C4 C 0.5228(2) 0.7388(2) 0.0378(2) 0.0299(5) Uani 1 1 d . . . . .
C5 C 0.3981(2) 0.71396(19) -0.01117(18) 0.0239(5) Uani 1 1 d . . . . .
C6 C 0.5918(3) 0.7225(2) -0.2280(2) 0.0438(7) Uani 1 1 d . . . . .
H6 H 0.685945 0.756550 -0.215726 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5335(4) 0.7986(3) -0.2790(3) 0.0773(13) Uani 1 1 d . . . . .
H7A H 0.573966 0.797189 -0.340452 0.116 Uiso 1 1 calc R U . . .
H7B H 0.547063 0.883043 -0.234193 0.116 Uiso 1 1 calc R U . . .
H7C H 0.441627 0.764969 -0.295291 0.116 Uiso 1 1 calc R U . . .
C8 C 0.5727(3) 0.5904(2) -0.2958(2) 0.0499(8) Uani 1 1 d . . . . .
H8A H 0.609138 0.588309 -0.358885 0.075 Uiso 1 1 calc R U . . .
H8B H 0.481081 0.554065 -0.309187 0.075 Uiso 1 1 calc R U . . .
H8C H 0.615428 0.543813 -0.262790 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7557(3) 0.7664(3) -0.0045(5) 0.0284(11) Uani 0.757(11) 1 d D U P A 1
H9 H 0.764961 0.764244 0.065528 0.034 Uiso 0.757(11) 1 calc R U P A 1
C10 C 0.8286(11) 0.8912(8) -0.0046(9) 0.041(2) Uani 0.757(11) 1 d D U P A 1
H10A H 0.920266 0.897548 0.009896 0.061 Uiso 0.757(11) 1 calc R U P A 1
H10B H 0.799399 0.955733 0.046476 0.061 Uiso 0.757(11) 1 calc R U P A 1
H10C H 0.812834 0.900398 -0.070389 0.061 Uiso 0.757(11) 1 calc R U P A 1
C11 C 0.8118(9) 0.6630(8) -0.0698(7) 0.0427(17) Uani 0.757(11) 1 d D U P A 1
H11A H 0.810085 0.666270 -0.138305 0.064 Uiso 0.757(11) 1 calc R U P A 1
H11B H 0.761205 0.584491 -0.069389 0.064 Uiso 0.757(11) 1 calc R U P A 1
H11C H 0.900241 0.671575 -0.043753 0.064 Uiso 0.757(11) 1 calc R U P A 1
C9B C 0.7622(10) 0.7567(9) -0.0594(11) 0.022(3) Uani 0.243(11) 1 d D U P A 2
H9B H 0.768424 0.754377 -0.130390 0.026 Uiso 0.243(11) 1 calc R U P A 2
C10B C 0.800(3) 0.642(2) -0.0457(19) 0.034(4) Uani 0.243(11) 1 d D U P A 2
H10D H 0.753428 0.569613 -0.098550 0.051 Uiso 0.243(11) 1 calc R U P A 2
H10E H 0.777489 0.636149 0.019607 0.051 Uiso 0.243(11) 1 calc R U P A 2
H10F H 0.891835 0.648361 -0.049289 0.051 Uiso 0.243(11) 1 calc R U P A 2
C11B C 0.839(3) 0.875(2) 0.008(2) 0.035(6) Uani 0.243(11) 1 d D U P A 2
H11D H 0.929590 0.880004 -0.003223 0.053 Uiso 0.243(11) 1 calc R U P A 2
H11E H 0.828879 0.879555 0.078075 0.053 Uiso 0.243(11) 1 calc R U P A 2
H11F H 0.809639 0.943161 -0.005155 0.053 Uiso 0.243(11) 1 calc R U P A 2
C12 C 0.5400(5) 0.7446(4) 0.1505(3) 0.0256(10) Uani 0.727(12) 1 d D U P B 1
H12 H 0.453053 0.739798 0.174840 0.031 Uiso 0.727(12) 1 calc R U P B 1
C13 C 0.6241(6) 0.8639(4) 0.2191(4) 0.0336(11) Uani 0.727(12) 1 d D U P B 1
H13A H 0.711368 0.871089 0.199109 0.050 Uiso 0.727(12) 1 calc R U P B 1
H13B H 0.625250 0.863319 0.288371 0.050 Uiso 0.727(12) 1 calc R U P B 1
H13C H 0.589475 0.933551 0.213738 0.050 Uiso 0.727(12) 1 calc R U P B 1
C14 C 0.5871(9) 0.6317(8) 0.1583(9) 0.037(2) Uani 0.727(12) 1 d D U P B 1
H14A H 0.529243 0.557472 0.115512 0.056 Uiso 0.727(12) 1 calc R U P B 1
H14B H 0.588905 0.631861 0.227703 0.056 Uiso 0.727(12) 1 calc R U P B 1
H14C H 0.673380 0.633736 0.136525 0.056 Uiso 0.727(12) 1 calc R U P B 1
C12B C 0.5894(15) 0.7444(9) 0.1252(9) 0.028(3) Uani 0.273(12) 1 d D U P B 2
H12B H 0.683147 0.759910 0.117827 0.034 Uiso 0.273(12) 1 calc R U P B 2
C13B C 0.549(3) 0.621(2) 0.145(3) 0.044(6) Uani 0.273(12) 1 d D U P B 2
H13D H 0.456224 0.602040 0.145868 0.066 Uiso 0.273(12) 1 calc R U P B 2
H13E H 0.590065 0.627594 0.210494 0.066 Uiso 0.273(12) 1 calc R U P B 2
H13F H 0.576213 0.556717 0.093005 0.066 Uiso 0.273(12) 1 calc R U P B 2
C14B C 0.5596(16) 0.8499(11) 0.2105(9) 0.034(3) Uani 0.273(12) 1 d D U P B 2
H14D H 0.591642 0.927449 0.198310 0.051 Uiso 0.273(12) 1 calc R U P B 2
H14E H 0.601236 0.851126 0.273764 0.051 Uiso 0.273(12) 1 calc R U P B 2
H14F H 0.467006 0.838476 0.214040 0.051 Uiso 0.273(12) 1 calc R U P B 2
C15 C 0.2731(2) 0.6969(2) 0.0352(2) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.287175 0.665051 0.091884 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2267(3) 0.8167(3) 0.0768(3) 0.0543(9) Uani 1 1 d . . . . .
H16A H 0.216225 0.851837 0.023215 0.081 Uiso 1 1 calc R U . . .
H16B H 0.289674 0.874305 0.129911 0.081 Uiso 1 1 calc R U . . .
H16C H 0.144598 0.800560 0.104103 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1691(3) 0.6032(3) -0.0397(3) 0.0508(8) Uani 1 1 d . . . . .
H17A H 0.148074 0.635517 -0.093167 0.076 Uiso 1 1 calc R U . . .
H17B H 0.092585 0.586504 -0.005810 0.076 Uiso 1 1 calc R U . . .
H17C H 0.199667 0.527335 -0.068360 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8317(2) 0.17346(19) 0.43442(17) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.754492 0.128134 0.386710 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8340(2) 0.21466(19) 0.54065(18) 0.0250(5) Uani 1 1 d . . . . .
C20 C 0.9589(2) 0.28467(19) 0.57959(17) 0.0242(5) Uani 1 1 d . . . . .
C21 C 1.0330(2) 0.28587(18) 0.49644(17) 0.0223(5) Uani 1 1 d . . . . .
C22 C 0.9545(2) 0.21823(18) 0.40725(17) 0.0212(4) Uani 1 1 d . . . . .
C23 C 0.7197(2) 0.1898(2) 0.5976(2) 0.0336(6) Uani 1 1 d . . . . .
H23 H 0.749470 0.226718 0.670319 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6681(3) 0.0543(2) 0.5786(3) 0.0484(8) Uani 1 1 d . . . . .
H24A H 0.638080 0.014637 0.507734 0.073 Uiso 1 1 calc R U . . .
H24B H 0.596809 0.043913 0.619174 0.073 Uiso 1 1 calc R U . . .
H24C H 0.735967 0.016950 0.596739 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6149(3) 0.2529(3) 0.5766(3) 0.0467(8) Uani 1 1 d . . . . .
H25A H 0.649667 0.340633 0.592573 0.070 Uiso 1 1 calc R U . . .
H25B H 0.545052 0.240351 0.617956 0.070 Uiso 1 1 calc R U . . .
H25C H 0.582448 0.218282 0.505896 0.070 Uiso 1 1 calc R U . . .
C26 C 1.0066(3) 0.3540(2) 0.68825(19) 0.0345(6) Uani 1 1 d . . . . .
H26 H 1.095532 0.398766 0.687406 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0189(3) 0.2711(3) 0.7506(2) 0.0461(7) Uani 1 1 d . . . . .
H27A H 0.935512 0.218645 0.748810 0.069 Uiso 1 1 calc R U . . .
H27B H 1.048866 0.320990 0.819809 0.069 Uiso 1 1 calc R U . . .
H27C H 1.080414 0.220045 0.723473 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9318(3) 0.4519(3) 0.7337(2) 0.0495(8) Uani 1 1 d . . . . .
H28A H 0.932810 0.505334 0.692126 0.074 Uiso 1 1 calc R U . . .
H28B H 0.970987 0.500467 0.801097 0.074 Uiso 1 1 calc R U . . .
H28C H 0.843363 0.413345 0.737130 0.074 Uiso 1 1 calc R U . . .
C29 C 1.1708(2) 0.3520(2) 0.4982(2) 0.0315(5) Uani 1 1 d . . . . .
H29 H 1.188390 0.330564 0.426466 0.038 Uiso 1 1 calc R U . . .
C30 C 1.2697(2) 0.3061(2) 0.5475(2) 0.0411(7) Uani 1 1 d . . . . .
H30A H 1.259556 0.217646 0.515967 0.062 Uiso 1 1 calc R U . . .
H30B H 1.258188 0.323860 0.618703 0.062 Uiso 1 1 calc R U . . .
H30C H 1.355450 0.347126 0.539625 0.062 Uiso 1 1 calc R U . . .
C31 C 1.1880(2) 0.4902(2) 0.5339(2) 0.0389(6) Uani 1 1 d . . . . .
H31A H 1.275247 0.527058 0.525537 0.058 Uiso 1 1 calc R U . . .
H31B H 1.173088 0.518265 0.604640 0.058 Uiso 1 1 calc R U . . .
H31C H 1.126840 0.514459 0.494625 0.058 Uiso 1 1 calc R U . . .
C32 C 0.9894(2) 0.1961(2) 0.30085(18) 0.0296(5) Uani 1 1 d . . . . .
H32 H 1.060253 0.265286 0.301461 0.036 Uiso 1 1 calc R U . . .
C33 C 1.0387(3) 0.0784(3) 0.2606(2) 0.0472(8) Uani 1 1 d . . . . .
H33A H 0.972139 0.008636 0.260459 0.071 Uiso 1 1 calc R U . . .
H33B H 1.114574 0.082058 0.303065 0.071 Uiso 1 1 calc R U . . .
H33C H 1.061196 0.068801 0.192231 0.071 Uiso 1 1 calc R U . . .
C34 C 0.8780(3) 0.1971(3) 0.2309(2) 0.0492(8) Uani 1 1 d . . . . .
H34A H 0.906884 0.192040 0.164868 0.074 Uiso 1 1 calc R U . . .
H34B H 0.846894 0.272933 0.258012 0.074 Uiso 1 1 calc R U . . .
H34C H 0.808854 0.126886 0.224934 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C18 2.240(2) . ?
Zn1 C19 2.246(2) . ?
Zn1 C20 2.280(2) . ?
Zn1 Zn1 2.2849(5) 2_756 ?
Zn1 C22 2.293(2) . ?
Zn1 C21 2.302(2) . ?
Zn2 C1 2.235(2) . ?
Zn2 C2 2.236(2) . ?
Zn2 C3 2.279(2) . ?
Zn2 Zn2 2.2791(5) 2_675 ?
Zn2 C5 2.286(2) . ?
Zn2 C4 2.305(2) . ?
C1 C5 1.420(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.430(4) . ?
C2 C6 1.515(3) . ?
C3 C4 1.441(4) . ?
C3 C9 1.527(4) . ?
C3 C9B 1.636(11) . ?
C4 C12B 1.382(11) . ?
C4 C5 1.420(3) . ?
C4 C12 1.575(5) . ?
C5 C15 1.515(3) . ?
C6 C7 1.508(4) . ?
C6 C8 1.525(4) . ?
C9 C11 1.518(8) . ?
C9 C10 1.526(9) . ?
C9B C11B 1.49(2) . ?
C9B C10B 1.534(17) . ?
C12 C13 1.535(7) . ?
C12 C14 1.535(8) . ?
C12B C14B 1.531(15) . ?
C12B C13B 1.543(18) . ?
C15 C17 1.524(4) . ?
C15 C16 1.530(3) . ?
C18 C19 1.426(3) . ?
C18 C22 1.431(3) . ?
C19 C20 1.425(3) . ?
C19 C23 1.517(3) . ?
C20 C21 1.440(3) . ?
C20 C26 1.519(3) . ?
C21 C22 1.412(3) . ?
C21 C29 1.528(3) . ?
C22 C32 1.516(3) . ?
C23 C24 1.520(3) . ?
C23 C25 1.522(3) . ?
C26 C28 1.516(3) . ?
C26 C27 1.519(3) . ?
C29 C30 1.512(3) . ?
C29 C31 1.517(3) . ?
C32 C33 1.524(3) . ?
C32 C34 1.527(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
C18 Zn1 C19 37.08(8) . . ?
C18 Zn1 C20 61.12(8) . . ?
C19 Zn1 C20 36.69(8) . . ?
C18 Zn1 Zn1 147.91(6) . 2_756 ?
C19 Zn1 Zn1 147.52(6) . 2_756 ?
C20 Zn1 Zn1 147.66(6) . 2_756 ?
C18 Zn1 C22 36.78(7) . . ?
C19 Zn1 C22 61.56(7) . . ?
C20 Zn1 C22 60.79(8) . . ?
Zn1 Zn1 C22 147.72(5) 2_756 . ?
C18 Zn1 C21 60.64(8) . . ?
C19 Zn1 C21 61.21(7) . . ?
C20 Zn1 C21 36.64(8) . . ?
Zn1 Zn1 C21 147.75(6) 2_756 . ?
C22 Zn1 C21 35.80(8) . . ?
C1 Zn2 C2 37.25(8) . . ?
C1 Zn2 C3 61.34(9) . . ?
C2 Zn2 C3 36.91(10) . . ?
C1 Zn2 Zn2 146.31(6) . 2_675 ?
C2 Zn2 Zn2 149.25(6) . 2_675 ?
C3 Zn2 Zn2 150.13(6) . 2_675 ?
C1 Zn2 C5 36.59(8) . . ?
C2 Zn2 C5 61.57(8) . . ?
C3 Zn2 C5 60.85(8) . . ?
Zn2 Zn2 C5 144.99(6) 2_675 . ?
C1 Zn2 C4 60.85(9) . . ?
C2 Zn2 C4 61.47(9) . . ?
C3 Zn2 C4 36.64(9) . . ?
Zn2 Zn2 C4 147.15(7) 2_675 . ?
C5 Zn2 C4 36.03(8) . . ?
C5 C1 C2 108.8(2) . . ?
C5 C1 Zn2 73.67(13) . . ?
C2 C1 Zn2 71.40(13) . . ?
C1 C2 C3 107.4(2) . . ?
C1 C2 C6 123.8(3) . . ?
C3 C2 C6 128.7(2) . . ?
C1 C2 Zn2 71.35(12) . . ?
C3 C2 Zn2 73.19(13) . . ?
C6 C2 Zn2 123.78(15) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 C9 132.4(3) . . ?
C4 C3 C9 119.6(3) . . ?
C2 C3 C9B 105.1(5) . . ?
C4 C3 C9B 146.6(6) . . ?
C2 C3 Zn2 69.90(12) . . ?
C4 C3 Zn2 72.65(12) . . ?
C9 C3 Zn2 125.38(18) . . ?
C9B C3 Zn2 124.6(3) . . ?
C12B C4 C5 143.4(7) . . ?
C12B C4 C3 108.3(7) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 C12 119.7(3) . . ?
C3 C4 C12 132.4(3) . . ?
C12B C4 Zn2 127.7(4) . . ?
C5 C4 Zn2 71.27(12) . . ?
C3 C4 Zn2 70.71(12) . . ?
C12 C4 Zn2 126.26(19) . . ?
C1 C5 C4 108.1(2) . . ?
C1 C5 C15 125.3(2) . . ?
C4 C5 C15 126.6(2) . . ?
C1 C5 Zn2 69.75(12) . . ?
C4 C5 Zn2 72.69(12) . . ?
C15 C5 Zn2 123.08(15) . . ?
C7 C6 C2 112.8(2) . . ?
C7 C6 C8 110.9(3) . . ?
C2 C6 C8 110.9(2) . . ?
C11 C9 C10 111.8(6) . . ?
C11 C9 C3 110.9(5) . . ?
C10 C9 C3 112.0(6) . . ?
C11B C9B C10B 114.6(18) . . ?
C11B C9B C3 108.6(17) . . ?
C10B C9B C3 105.1(13) . . ?
C13 C12 C14 111.9(5) . . ?
C13 C12 C4 114.2(4) . . ?
C14 C12 C4 110.2(6) . . ?
C4 C12B C14B 108.6(10) . . ?
C4 C12B C13B 109.2(15) . . ?
C14B C12B C13B 111.0(17) . . ?
C5 C15 C17 111.2(2) . . ?
C5 C15 C16 112.5(2) . . ?
C17 C15 C16 109.3(2) . . ?
C19 C18 C22 108.8(2) . . ?
C19 C18 Zn1 71.68(12) . . ?
C22 C18 Zn1 73.65(12) . . ?
C20 C19 C18 107.42(19) . . ?
C20 C19 C23 128.2(2) . . ?
C18 C19 C23 124.3(2) . . ?
C20 C19 Zn1 72.95(12) . . ?
C18 C19 Zn1 71.24(11) . . ?
C23 C19 Zn1 123.00(14) . . ?
C19 C20 C21 107.9(2) . . ?
C19 C20 C26 127.4(2) . . ?
C21 C20 C26 124.6(2) . . ?
C19 C20 Zn1 70.36(12) . . ?
C21 C20 Zn1 72.53(11) . . ?
C26 C20 Zn1 125.71(15) . . ?
C22 C21 C20 108.41(19) . . ?
C22 C21 C29 123.2(2) . . ?
C20 C21 C29 128.3(2) . . ?
C22 C21 Zn1 71.77(11) . . ?
C20 C21 Zn1 70.84(11) . . ?
C29 C21 Zn1 125.47(14) . . ?
C21 C22 C18 107.53(19) . . ?
C21 C22 C32 127.7(2) . . ?
C18 C22 C32 124.8(2) . . ?
C21 C22 Zn1 72.43(11) . . ?
C18 C22 Zn1 69.57(11) . . ?
C32 C22 Zn1 123.87(14) . . ?
C19 C23 C24 113.1(2) . . ?
C19 C23 C25 111.2(2) . . ?
C24 C23 C25 111.1(2) . . ?
C28 C26 C27 113.9(2) . . ?
C28 C26 C20 111.8(2) . . ?
C27 C26 C20 113.4(2) . . ?
C30 C29 C31 113.4(2) . . ?
C30 C29 C21 114.52(19) . . ?
C31 C29 C21 113.25(19) . . ?
C22 C32 C33 112.50(19) . . ?
C22 C32 C34 111.8(2) . . ?
C33 C32 C34 110.4(2) . . ?

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
C5 C1 C2 C3 0.1(2) . . . . ?
Zn2 C1 C2 C3 64.82(15) . . . . ?
C5 C1 C2 C6 176.6(2) . . . . ?
Zn2 C1 C2 C6 -118.7(2) . . . . ?
C5 C1 C2 Zn2 -64.68(15) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C6 C2 C3 C4 -176.7(2) . . . . ?
Zn2 C2 C3 C4 63.12(15) . . . . ?
C1 C2 C3 C9 176.3(2) . . . . ?
C6 C2 C3 C9 0.1(4) . . . . ?
Zn2 C2 C3 C9 -120.1(3) . . . . ?
C1 C2 C3 C9B 174.6(4) . . . . ?
C6 C2 C3 C9B -1.6(4) . . . . ?
Zn2 C2 C3 C9B -121.8(3) . . . . ?
C1 C2 C3 Zn2 -63.61(14) . . . . ?
C6 C2 C3 Zn2 120.1(2) . . . . ?
C2 C3 C4 C12B 174.2(4) . . . . ?
C9B C3 C4 C12B 2.8(8) . . . . ?
Zn2 C3 C4 C12B -124.5(4) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C9 C3 C4 C5 -176.7(2) . . . . ?
C9B C3 C4 C5 -170.7(7) . . . . ?
Zn2 C3 C4 C5 61.99(15) . . . . ?
C2 C3 C4 C12 176.7(3) . . . . ?
C9 C3 C4 C12 -0.6(4) . . . . ?
Zn2 C3 C4 C12 -121.9(3) . . . . ?
C2 C3 C4 Zn2 -61.35(15) . . . . ?
C9 C3 C4 Zn2 121.3(2) . . . . ?
C9B C3 C4 Zn2 127.3(7) . . . . ?
C2 C1 C5 C4 0.3(2) . . . . ?
Zn2 C1 C5 C4 -62.96(15) . . . . ?
C2 C1 C5 C15 -179.9(2) . . . . ?
Zn2 C1 C5 C15 116.9(2) . . . . ?
C2 C1 C5 Zn2 63.22(15) . . . . ?
C12B C4 C5 C1 -170.2(7) . . . . ?
C3 C4 C5 C1 -0.6(2) . . . . ?
C12 C4 C5 C1 -177.2(2) . . . . ?
Zn2 C4 C5 C1 61.08(15) . . . . ?
C12B C4 C5 C15 10.0(8) . . . . ?
C3 C4 C5 C15 179.6(2) . . . . ?
C12 C4 C5 C15 3.0(4) . . . . ?
Zn2 C4 C5 C15 -118.7(2) . . . . ?
C12B C4 C5 Zn2 128.7(7) . . . . ?
C3 C4 C5 Zn2 -61.63(15) . . . . ?
C12 C4 C5 Zn2 121.7(2) . . . . ?
C1 C2 C6 C7 50.8(4) . . . . ?
C3 C2 C6 C7 -133.5(3) . . . . ?
Zn2 C2 C6 C7 -38.3(4) . . . . ?
C1 C2 C6 C8 -74.2(3) . . . . ?
C3 C2 C6 C8 101.5(3) . . . . ?
Zn2 C2 C6 C8 -163.3(2) . . . . ?
C2 C3 C9 C11 -55.4(6) . . . . ?
C4 C3 C9 C11 121.2(5) . . . . ?
Zn2 C3 C9 C11 -149.8(4) . . . . ?
C2 C3 C9 C10 70.3(7) . . . . ?
C4 C3 C9 C10 -113.2(6) . . . . ?
Zn2 C3 C9 C10 -24.2(8) . . . . ?
C2 C3 C9B C11B 124.0(17) . . . . ?
C4 C3 C9B C11B -64.5(19) . . . . ?
Zn2 C3 C9B C11B 48.3(19) . . . . ?
C2 C3 C9B C10B -112.9(13) . . . . ?
C4 C3 C9B C10B 58.6(16) . . . . ?
Zn2 C3 C9B C10B 171.4(12) . . . . ?
C5 C4 C12 C13 -125.2(4) . . . . ?
C3 C4 C12 C13 59.1(6) . . . . ?
Zn2 C4 C12 C13 -37.5(6) . . . . ?
C5 C4 C12 C14 107.9(5) . . . . ?
C3 C4 C12 C14 -67.8(6) . . . . ?
Zn2 C4 C12 C14 -164.3(4) . . . . ?
C5 C4 C12B C14B -66.4(13) . . . . ?
C3 C4 C12B C14B 124.0(12) . . . . ?
Zn2 C4 C12B C14B 44.6(17) . . . . ?
C5 C4 C12B C13B 54.8(19) . . . . ?
C3 C4 C12B C13B -114.8(16) . . . . ?
Zn2 C4 C12B C13B 165.8(14) . . . . ?
C1 C5 C15 C17 34.4(3) . . . . ?
C4 C5 C15 C17 -145.8(2) . . . . ?
Zn2 C5 C15 C17 121.8(2) . . . . ?
C1 C5 C15 C16 -88.5(3) . . . . ?
C4 C5 C15 C16 91.3(3) . . . . ?
Zn2 C5 C15 C16 -1.1(3) . . . . ?
C22 C18 C19 C20 -0.3(2) . . . . ?
Zn1 C18 C19 C20 64.46(14) . . . . ?
C22 C18 C19 C23 177.53(18) . . . . ?
Zn1 C18 C19 C23 -117.7(2) . . . . ?
C22 C18 C19 Zn1 -64.79(14) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C23 C19 C20 C21 -177.82(19) . . . . ?
Zn1 C19 C20 C21 63.26(14) . . . . ?
C18 C19 C20 C26 176.2(2) . . . . ?
C23 C19 C20 C26 -1.6(3) . . . . ?
Zn1 C19 C20 C26 -120.5(2) . . . . ?
C18 C19 C20 Zn1 -63.33(14) . . . . ?
C23 C19 C20 Zn1 118.9(2) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C26 C20 C21 C22 -175.93(19) . . . . ?
Zn1 C20 C21 C22 62.31(14) . . . . ?
C19 C20 C21 C29 177.59(19) . . . . ?
C26 C20 C21 C29 1.2(3) . . . . ?
Zn1 C20 C21 C29 -120.6(2) . . . . ?
C19 C20 C21 Zn1 -61.85(14) . . . . ?
C26 C20 C21 Zn1 121.8(2) . . . . ?
C20 C21 C22 C18 -0.7(2) . . . . ?
C29 C21 C22 C18 -177.97(18) . . . . ?
Zn1 C21 C22 C18 61.06(13) . . . . ?
C20 C21 C22 C32 178.68(19) . . . . ?
C29 C21 C22 C32 1.4(3) . . . . ?
Zn1 C21 C22 C32 -119.6(2) . . . . ?
C20 C21 C22 Zn1 -61.72(14) . . . . ?
C29 C21 C22 Zn1 120.97(18) . . . . ?
C19 C18 C22 C21 0.6(2) . . . . ?
Zn1 C18 C22 C21 -62.91(14) . . . . ?
C19 C18 C22 C32 -178.74(18) . . . . ?
Zn1 C18 C22 C32 117.73(19) . . . . ?
C19 C18 C22 Zn1 63.52(14) . . . . ?
C20 C19 C23 C24 -122.1(3) . . . . ?
C18 C19 C23 C24 60.5(3) . . . . ?
Zn1 C19 C23 C24 -28.2(3) . . . . ?
C20 C19 C23 C25 112.1(3) . . . . ?
C18 C19 C23 C25 -65.3(3) . . . . ?
Zn1 C19 C23 C25 -154.1(2) . . . . ?
C19 C20 C26 C28 -60.3(3) . . . . ?
C21 C20 C26 C28 115.4(3) . . . . ?
Zn1 C20 C26 C28 -151.94(19) . . . . ?
C19 C20 C26 C27 70.1(3) . . . . ?
C21 C20 C26 C27 -114.3(3) . . . . ?
Zn1 C20 C26 C27 -21.6(3) . . . . ?
C22 C21 C29 C30 -117.8(3) . . . . ?
C20 C21 C29 C30 65.5(3) . . . . ?
Zn1 C21 C29 C30 -27.4(3) . . . . ?
C22 C21 C29 C31 110.0(3) . . . . ?
C20 C21 C29 C31 -66.7(3) . . . . ?
Zn1 C21 C29 C31 -159.55(18) . . . . ?
C21 C22 C32 C33 92.3(3) . . . . ?
C18 C22 C32 C33 -88.4(3) . . . . ?
Zn1 C22 C32 C33 -1.1(3) . . . . ?
C21 C22 C32 C34 -142.8(2) . . . . ?
C18 C22 C32 C34 36.4(3) . . . . ?
Zn1 C22 C32 C34 123.8(2) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.064


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
