# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_6252
_database_code_depnum_ccdc_archive 'CCDC 2251323'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 N Si'
_chemical_formula_sum            'C25 H23 N Si'
_chemical_formula_weight         365.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.8198(2)
_cell_length_b                   11.6463(4)
_cell_length_c                   12.6683(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.955(3)
_cell_angle_gamma                90
_cell_volume                     991.04(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2174
_cell_measurement_theta_min      3.5393
_cell_measurement_theta_max      70.4620

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.091
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4118
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.542
_diffrn_reflns_theta_max         70.597
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2908
_reflns_number_gt                2809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.999

_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, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+0.6128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
Si1 Si 0.20187(17) 0.67442(12) 0.77780(9) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.3116(5) 0.6503(3) 0.6749(3) 0.0256(8) Uani 1 1 d . . . . .
H1 H 0.2845 0.5880 0.6389 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5286(8) 0.7776(5) 0.9211(4) 0.0412(11) Uani 1 1 d . . . . .
H12 H 0.5231 0.8355 0.8702 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5353(7) 0.6807(5) 0.5492(3) 0.0388(10) Uani 1 1 d . . . . .
C25 C 0.5273(7) 0.7427(5) 0.4550(4) 0.0387(11) Uani 1 1 d . . . . .
H25 H 0.4565 0.8113 0.4464 0.046 Uiso 1 1 calc R U . . .
C6 C -0.1010(7) 0.5440(5) 0.8519(4) 0.0405(11) Uani 1 1 d . . . . .
H6 H -0.1180 0.6082 0.8931 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3885(6) 0.6878(4) 0.9046(3) 0.0356(10) Uani 1 1 d . . . . .
C1 C 0.0426(7) 0.5461(4) 0.7846(4) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.0622(7) 0.4467(5) 0.7236(4) 0.0385(10) Uani 1 1 d . . . . .
H2 H 0.1571 0.4455 0.6790 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0524(7) 0.8091(4) 0.7551(4) 0.0369(11) Uani 1 1 d . . . . .
C24 C 0.6236(7) 0.7043(5) 0.3730(4) 0.0413(12) Uani 1 1 d . . . . .
H24 H 0.6184 0.7470 0.3106 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6824(8) 0.6959(5) 1.0894(4) 0.0441(12) Uani 1 1 d . . . . .
H10 H 0.7800 0.6983 1.1505 0.053 Uiso 1 1 calc R U . . .
C4 C -0.1943(8) 0.3500(5) 0.7965(4) 0.0454(13) Uani 1 1 d . . . . .
H4 H -0.2712 0.2849 0.8014 0.055 Uiso 1 1 calc R U . . .
C18 C -0.0509(7) 0.8355(5) 0.6521(4) 0.0436(12) Uani 1 1 d . . . . .
H18 H -0.0406 0.7870 0.5950 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0826(8) 0.9834(5) 0.8193(5) 0.0513(14) Uani 1 1 d . . . . .
H15 H -0.0929 1.0332 0.8754 0.062 Uiso 1 1 calc R U . . .
C17 C -0.1680(8) 0.9332(5) 0.6349(5) 0.0519(14) Uani 1 1 d . . . . .
H17 H -0.2364 0.9493 0.5665 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7345(8) 0.5389(5) 0.4789(4) 0.0450(12) Uani 1 1 d . . . . .
H22 H 0.8041 0.4699 0.4873 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6746(8) 0.7813(5) 1.0119(4) 0.0441(12) Uani 1 1 d . . . . .
H11 H 0.7672 0.8407 1.0210 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6392(8) 0.5780(5) 0.5595(4) 0.0423(11) Uani 1 1 d . . . . .
H21 H 0.6448 0.5348 0.6217 0.051 Uiso 1 1 calc R U . . .
C16 C -0.1841(8) 1.0063(5) 0.7179(5) 0.0532(15) Uani 1 1 d . . . . .
H16 H -0.2636 1.0714 0.7055 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5458(8) 0.6083(5) 1.0756(4) 0.0494(13) Uani 1 1 d . . . . .
H9 H 0.5501 0.5515 1.1276 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4012(8) 0.6044(5) 0.9838(4) 0.0433(12) Uani 1 1 d . . . . .
H8 H 0.3102 0.5441 0.9752 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4516(9) 0.7293(5) 0.6423(4) 0.0486(13) Uani 1 1 d . . . . .
H19A H 0.5589 0.7436 0.7018 0.058 Uiso 1 1 calc R U . . .
H19B H 0.3859 0.8018 0.6217 0.058 Uiso 1 1 calc R U . . .
C5 C -0.2179(7) 0.4471(5) 0.8577(4) 0.0441(12) Uani 1 1 d . . . . .
H5 H -0.3123 0.4469 0.9027 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7271(8) 0.6015(5) 0.3859(4) 0.0453(12) Uani 1 1 d . . . . .
H23 H 0.7917 0.5747 0.3318 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0348(8) 0.8860(5) 0.8375(4) 0.0439(12) Uani 1 1 d . . . . .
H14 H 0.1035 0.8715 0.9062 0.053 Uiso 1 1 calc R U . . .
C3 C -0.0558(8) 0.3513(5) 0.7284(4) 0.0426(12) Uani 1 1 d . . . . .
H3 H -0.0422 0.2877 0.6859 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
Si1 N1 1.636(3) . ?
Si1 C1 1.858(5) . ?
Si1 C13 1.866(5) . ?
Si1 C7 1.875(5) . ?
N1 C19 1.436(6) . ?
N1 H1 0.8600 . ?
C12 C11 1.385(7) . ?
C12 C7 1.407(7) . ?
C12 H12 0.9300 . ?
C20 C21 1.384(8) . ?
C20 C25 1.388(7) . ?
C20 C19 1.507(7) . ?
C25 C24 1.396(7) . ?
C25 H25 0.9300 . ?
C6 C5 1.392(8) . ?
C6 C1 1.406(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(7) . ?
C1 C2 1.410(7) . ?
C2 C3 1.379(8) . ?
C2 H2 0.9300 . ?
C13 C14 1.396(7) . ?
C13 C18 1.406(7) . ?
C24 C23 1.385(8) . ?
C24 H24 0.9300 . ?
C10 C9 1.372(8) . ?
C10 C11 1.393(7) . ?
C10 H10 0.9300 . ?
C4 C3 1.385(7) . ?
C4 C5 1.396(8) . ?
C4 H4 0.9300 . ?
C18 C17 1.385(8) . ?
C18 H18 0.9300 . ?
C15 C16 1.376(9) . ?
C15 C14 1.385(7) . ?
C15 H15 0.9300 . ?
C17 C16 1.371(9) . ?
C17 H17 0.9300 . ?
C22 C23 1.379(7) . ?
C22 C21 1.380(7) . ?
C22 H22 0.9300 . ?
C11 H11 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C9 C8 1.389(7) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C5 H5 0.9300 . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?

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 Si1 C1 104.51(19) . . ?
N1 Si1 C13 109.5(2) . . ?
C1 Si1 C13 112.0(2) . . ?
N1 Si1 C7 111.13(18) . . ?
C1 Si1 C7 110.1(2) . . ?
C13 Si1 C7 109.5(2) . . ?
C19 N1 Si1 122.5(3) . . ?
C19 N1 H1 118.7 . . ?
Si1 N1 H1 118.7 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 C19 120.5(4) . . ?
C25 C20 C19 120.9(5) . . ?
C20 C25 C24 121.3(5) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C12 117.1(4) . . ?
C8 C7 Si1 120.6(4) . . ?
C12 C7 Si1 122.2(4) . . ?
C6 C1 C2 117.4(5) . . ?
C6 C1 Si1 121.0(4) . . ?
C2 C1 Si1 121.6(4) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C14 C13 C18 117.4(5) . . ?
C14 C13 Si1 122.6(4) . . ?
C18 C13 Si1 120.0(4) . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N1 C19 C20 110.2(4) . . ?
N1 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?

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
C1 Si1 N1 C19 -179.2(4) . . . . ?
C13 Si1 N1 C19 60.6(4) . . . . ?
C7 Si1 N1 C19 -60.5(4) . . . . ?
C21 C20 C25 C24 -0.9(7) . . . . ?
C19 C20 C25 C24 172.8(5) . . . . ?
C11 C12 C7 C8 1.0(7) . . . . ?
C11 C12 C7 Si1 -175.2(4) . . . . ?
N1 Si1 C7 C8 -111.4(4) . . . . ?
C1 Si1 C7 C8 3.9(5) . . . . ?
C13 Si1 C7 C8 127.5(4) . . . . ?
N1 Si1 C7 C12 64.6(4) . . . . ?
C1 Si1 C7 C12 179.9(4) . . . . ?
C13 Si1 C7 C12 -56.5(4) . . . . ?
C5 C6 C1 C2 0.2(7) . . . . ?
C5 C6 C1 Si1 -179.1(4) . . . . ?
N1 Si1 C1 C6 -169.0(4) . . . . ?
C13 Si1 C1 C6 -50.5(4) . . . . ?
C7 Si1 C1 C6 71.5(4) . . . . ?
N1 Si1 C1 C2 11.7(4) . . . . ?
C13 Si1 C1 C2 130.2(4) . . . . ?
C7 Si1 C1 C2 -107.7(4) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
Si1 C1 C2 C3 180.0(4) . . . . ?
N1 Si1 C13 C14 -143.2(4) . . . . ?
C1 Si1 C13 C14 101.3(4) . . . . ?
C7 Si1 C13 C14 -21.1(5) . . . . ?
N1 Si1 C13 C18 37.9(4) . . . . ?
C1 Si1 C13 C18 -77.6(4) . . . . ?
C7 Si1 C13 C18 160.0(4) . . . . ?
C20 C25 C24 C23 0.7(7) . . . . ?
C14 C13 C18 C17 -1.2(7) . . . . ?
Si1 C13 C18 C17 177.7(4) . . . . ?
C13 C18 C17 C16 0.5(8) . . . . ?
C7 C12 C11 C10 -1.0(8) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C23 C22 C21 C20 -0.3(8) . . . . ?
C25 C20 C21 C22 0.7(8) . . . . ?
C19 C20 C21 C22 -173.0(5) . . . . ?
C18 C17 C16 C15 0.3(9) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C11 C10 C9 C8 0.5(8) . . . . ?
C10 C9 C8 C7 -0.5(8) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
Si1 C7 C8 C9 176.0(4) . . . . ?
Si1 N1 C19 C20 176.9(3) . . . . ?
C21 C20 C19 N1 -60.3(6) . . . . ?
C25 C20 C19 N1 126.1(5) . . . . ?
C1 C6 C5 C4 0.0(8) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C25 C24 C23 C22 -0.2(8) . . . . ?
C16 C15 C14 C13 -0.4(8) . . . . ?
C18 C13 C14 C15 1.2(8) . . . . ?
Si1 C13 C14 C15 -177.7(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C5 C4 C3 C2 1.9(8) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_exp_6203
_database_code_depnum_ccdc_archive 'CCDC 2251325'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H84 N4 Zn2'
_chemical_formula_sum            'C58 H84 N4 Zn2'
_chemical_formula_weight         968.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_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                   12.3983(4)
_cell_length_b                   15.3924(4)
_cell_length_c                   14.3196(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.902(3)
_cell_angle_gamma                90
_cell_volume                     2652.70(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4720
_cell_measurement_theta_min      1.954
_cell_measurement_theta_max      25.978

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.944
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_absorpt_special_details   
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       w/scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10004
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5057
_reflns_number_gt                4412
_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, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'ORTEP III & Olex 2.1'
_refine_special_details          WinGX
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1557P)²+2.0422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5057
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2250
_refine_ls_wR_factor_gt          0.2164
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Zn1 Zn 0.48361(3) 0.07920(3) 0.48138(3) 0.0356(2) Uani 1 1 d . . . . .
N1 N 0.5113(2) 0.16799(19) 0.67837(18) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.6648(2) 0.17444(18) 0.63531(18) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.5581(2) 0.14726(19) 0.6042(2) 0.0226(6) Uani 1 1 d . . . . .
C2 C 0.4108(6) 0.1422(5) 0.3622(5) 0.0849(18) Uani 1 1 d . . . . .
H2A H 0.403088 0.102269 0.308555 0.102 Uiso 1 1 calc R U . . .
H2B H 0.336473 0.158040 0.366630 0.102 Uiso 1 1 calc R U . . .
C3 C 0.4688(7) 0.2243(6) 0.3385(7) 0.114(3) Uani 1 1 d . . . . .
H3A H 0.458000 0.270687 0.380258 0.171 Uiso 1 1 calc R U . . .
H3B H 0.437788 0.240604 0.272849 0.171 Uiso 1 1 calc R U . . .
H3C H 0.546793 0.213223 0.347733 0.171 Uiso 1 1 calc R U . . .
C4 C 0.3944(3) 0.1593(2) 0.6750(2) 0.0310(7) Uani 1 1 d . . . . .
C5 C 0.3579(3) 0.0878(3) 0.7188(3) 0.0415(9) Uani 1 1 d . . . . .
C6 C 0.2445(4) 0.0856(3) 0.7181(4) 0.0545(12) Uani 1 1 d . . . . .
H6 H 0.216518 0.039289 0.746725 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1742(3) 0.1510(4) 0.6757(3) 0.0542(11) Uani 1 1 d . . . . .
H7 H 0.099766 0.148805 0.677337 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2114(3) 0.2191(3) 0.6313(3) 0.0421(9) Uani 1 1 d . . . . .
H8 H 0.161549 0.261790 0.602070 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3237(3) 0.2260(2) 0.6286(2) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.3647(3) 0.3008(2) 0.5799(3) 0.0355(8) Uani 1 1 d . . . . .
H10 H 0.429968 0.280424 0.558887 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2805(4) 0.3317(3) 0.4910(4) 0.0601(12) Uani 1 1 d . . . . .
H11A H 0.222587 0.363363 0.509971 0.090 Uiso 1 1 calc R U . . .
H11B H 0.249125 0.282433 0.452881 0.090 Uiso 1 1 calc R U . . .
H11C H 0.316548 0.368733 0.453915 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4017(5) 0.3764(3) 0.6476(4) 0.0661(14) Uani 1 1 d . . . . .
H12A H 0.338535 0.400883 0.665738 0.099 Uiso 1 1 calc R U . . .
H12B H 0.435658 0.419866 0.615901 0.099 Uiso 1 1 calc R U . . .
H12C H 0.454522 0.356438 0.704001 0.099 Uiso 1 1 calc R U . . .
C13 C 0.4350(4) 0.0163(4) 0.7669(4) 0.0613(13) Uani 1 1 d . . . . .
H13 H 0.501903 0.019416 0.741976 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3866(6) -0.0740(4) 0.7448(7) 0.107(3) Uani 1 1 d . . . . .
H14A H 0.327122 -0.082273 0.776206 0.160 Uiso 1 1 calc R U . . .
H14B H 0.443395 -0.116587 0.767608 0.160 Uiso 1 1 calc R U . . .
H14C H 0.358628 -0.080330 0.676553 0.160 Uiso 1 1 calc R U . . .
C15 C 0.4707(7) 0.0338(7) 0.8753(5) 0.122(4) Uani 1 1 d . . . . .
H15A H 0.500220 0.091563 0.886147 0.183 Uiso 1 1 calc R U . . .
H15B H 0.526707 -0.007396 0.904864 0.183 Uiso 1 1 calc R U . . .
H15C H 0.407652 0.028149 0.902751 0.183 Uiso 1 1 calc R U . . .
C16 C 0.5870(3) 0.2067(3) 0.7526(3) 0.0445(10) Uani 1 1 d . . . . .
H16 H 0.573383 0.226685 0.809943 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6845(3) 0.2105(3) 0.7271(3) 0.0409(9) Uani 1 1 d . . . . .
H17 H 0.751347 0.232575 0.763350 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7427(3) 0.1771(2) 0.5744(2) 0.0291(7) Uani 1 1 d . . . . .
C19 C 0.7457(3) 0.2532(3) 0.5214(3) 0.0436(9) Uani 1 1 d . . . . .
C20 C 0.8188(4) 0.2545(3) 0.4603(4) 0.0586(13) Uani 1 1 d . . . . .
H20 H 0.822611 0.303611 0.423377 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8808(3) 0.1108(3) 0.5084(3) 0.0486(10) Uani 1 1 d . . . . .
H22 H 0.926101 0.063817 0.502888 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8104(3) 0.1053(2) 0.5710(3) 0.0315(7) Uani 1 1 d . . . . .
C24 C 0.6734(5) 0.3312(3) 0.5267(5) 0.0720(18) Uani 1 1 d . . . . .
C25A C 0.7640(19) 0.3908(11) 0.625(2) 0.098(5) Uani 0.409(15) 1 d . . P A 1
H25A H 0.781783 0.354929 0.681142 0.147 Uiso 0.409(15) 1 calc R U P A 1
H25B H 0.831178 0.406402 0.606562 0.147 Uiso 0.409(15) 1 calc R U P A 1
H25C H 0.726956 0.442441 0.637907 0.147 Uiso 0.409(15) 1 calc R U P A 1
C25B C 0.7279(14) 0.4107(7) 0.5512(16) 0.098(5) Uani 0.591(15) 1 d . . P A 2
H25D H 0.674107 0.455307 0.552394 0.147 Uiso 0.591(15) 1 calc R U P A 2
H25E H 0.778039 0.406130 0.613521 0.147 Uiso 0.591(15) 1 calc R U P A 2
H25F H 0.768916 0.425232 0.504362 0.147 Uiso 0.591(15) 1 calc R U P A 2
C26 C 0.8083(3) 0.0255(2) 0.6322(3) 0.0341(7) Uani 1 1 d . . . . .
H26 H 0.732103 0.018332 0.639248 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8829(4) 0.0390(3) 0.7322(3) 0.0559(11) Uani 1 1 d . . . . .
H27A H 0.959018 0.041731 0.728195 0.084 Uiso 1 1 calc R U . . .
H27B H 0.873608 -0.008529 0.772986 0.084 Uiso 1 1 calc R U . . .
H27C H 0.863228 0.092363 0.758683 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8409(4) -0.0585(3) 0.5884(4) 0.0515(11) Uani 1 1 d . . . . .
H28A H 0.797259 -0.064339 0.523514 0.077 Uiso 1 1 calc R U . . .
H28B H 0.827498 -0.107261 0.625777 0.077 Uiso 1 1 calc R U . . .
H28C H 0.918244 -0.056344 0.588328 0.077 Uiso 1 1 calc R U . . .
C30A C 0.6533(10) 0.3917(8) 0.4471(13) 0.081(6) Uani 0.453(17) 1 d . . P A 1
H30A H 0.606539 0.438001 0.459204 0.121 Uiso 0.453(17) 1 calc R U P A 1
H30B H 0.722751 0.415233 0.440408 0.121 Uiso 0.453(17) 1 calc R U P A 1
H30C H 0.617299 0.362097 0.389010 0.121 Uiso 0.453(17) 1 calc R U P A 1
C30B C 0.5808(10) 0.3404(9) 0.4216(8) 0.077(4) Uani 0.547(17) 1 d . . P A 2
H30D H 0.543663 0.285774 0.405122 0.115 Uiso 0.547(17) 1 calc R U P A 2
H30E H 0.527276 0.384175 0.426362 0.115 Uiso 0.547(17) 1 calc R U P A 2
H30F H 0.618113 0.356453 0.372673 0.115 Uiso 0.547(17) 1 calc R U P A 2
C32 C 0.8843(4) 0.1845(3) 0.4544(4) 0.0616(13) Uani 1 1 d . . . . .
H32 H 0.932161 0.186530 0.413426 0.074 Uiso 1 1 calc R U . . .
H1A H 0.571(3) 0.001(2) 0.463(3) 0.031(10) Uiso 1 1 d . . . . .


_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 C2 1.982(7) . ?
Zn1 C1 2.065(3) . ?
Zn1 Zn1 2.5081(8) 3_656 ?
Zn1 H1A 1.69(4) . ?
N1 C1 1.365(4) . ?
N1 C16 1.374(5) . ?
N1 C4 1.445(4) . ?
N2 C1 1.357(4) . ?
N2 C17 1.393(4) . ?
N2 C18 1.450(4) . ?
C2 C3 1.532(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.394(5) . ?
C4 C9 1.409(5) . ?
C5 C6 1.404(6) . ?
C5 C13 1.511(6) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.497(5) . ?
C10 C12 1.514(6) . ?
C10 C11 1.515(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.517(9) . ?
C13 C15 1.532(9) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.345(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.395(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.403(5) . ?
C19 C24 1.511(6) . ?
C20 C32 1.364(7) . ?
C20 H20 0.9300 . ?
C22 C32 1.379(6) . ?
C22 C23 1.397(5) . ?
C22 H22 0.9300 . ?
C23 C26 1.513(5) . ?
C24 C25B 1.402(14) . ?
C24 C30A 1.447(13) . ?
C24 C30B 1.666(13) . ?
C24 C25A 1.82(3) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26 C27 1.521(6) . ?
C26 C28 1.533(6) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C32 H32 0.9300 . ?

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
C2 Zn1 C1 120.2(3) . . ?
C2 Zn1 Zn1 132.5(2) . 3_656 ?
C1 Zn1 Zn1 107.20(8) . 3_656 ?
C2 Zn1 H1A 113.3(13) . . ?
C1 Zn1 H1A 108.7(13) . . ?
Zn1 Zn1 H1A 42.2(13) 3_656 . ?
C1 N1 C16 111.3(3) . . ?
C1 N1 C4 124.3(3) . . ?
C16 N1 C4 124.1(3) . . ?
C1 N2 C17 111.6(3) . . ?
C1 N2 C18 123.3(3) . . ?
C17 N2 C18 124.4(3) . . ?
N2 C1 N1 103.6(3) . . ?
N2 C1 Zn1 129.6(2) . . ?
N1 C1 Zn1 126.5(2) . . ?
C3 C2 Zn1 116.9(5) . . ?
C3 C2 H2A 108.1 . . ?
Zn1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
Zn1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 123.7(3) . . ?
C5 C4 N1 119.3(3) . . ?
C9 C4 N1 117.0(3) . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C13 122.8(4) . . ?
C6 C5 C13 120.6(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 116.1(3) . . ?
C8 C9 C10 121.4(3) . . ?
C4 C9 C10 122.5(3) . . ?
C9 C10 C12 112.1(3) . . ?
C9 C10 C11 113.0(3) . . ?
C12 C10 C11 109.8(4) . . ?
C9 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 113.4(5) . . ?
C5 C13 C15 109.3(5) . . ?
C14 C13 C15 112.1(6) . . ?
C5 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 107.5(3) . . ?
C17 C16 H16 126.2 . . ?
N1 C16 H16 126.2 . . ?
C16 C17 N2 105.8(3) . . ?
C16 C17 H17 127.1 . . ?
N2 C17 H17 127.1 . . ?
C23 C18 C19 123.3(3) . . ?
C23 C18 N2 119.4(3) . . ?
C19 C18 N2 117.3(3) . . ?
C18 C19 C20 117.1(4) . . ?
C18 C19 C24 122.9(3) . . ?
C20 C19 C24 120.0(4) . . ?
C32 C20 C19 120.7(4) . . ?
C32 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C32 C22 C23 121.2(4) . . ?
C32 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 116.6(3) . . ?
C18 C23 C26 122.0(3) . . ?
C22 C23 C26 121.4(3) . . ?
C25B C24 C19 116.7(7) . . ?
C30A C24 C19 117.6(7) . . ?
C25B C24 C30B 109.7(11) . . ?
C19 C24 C30B 108.1(6) . . ?
C30A C24 C25A 103.9(10) . . ?
C19 C24 C25A 100.1(7) . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23 C26 C27 110.1(3) . . ?
C23 C26 C28 113.9(3) . . ?
C27 C26 C28 109.9(4) . . ?
C23 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C30A H30A 109.5 . . ?
C24 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C24 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C24 C30B H30D 109.5 . . ?
C24 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C24 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C20 C32 C22 121.1(4) . . ?
C20 C32 H32 119.5 . . ?
C22 C32 H32 119.5 . . ?

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
C17 N2 C1 N1 0.6(4) . . . . ?
C18 N2 C1 N1 -170.8(3) . . . . ?
C17 N2 C1 Zn1 -173.7(3) . . . . ?
C18 N2 C1 Zn1 14.9(4) . . . . ?
C16 N1 C1 N2 0.0(4) . . . . ?
C4 N1 C1 N2 173.6(3) . . . . ?
C16 N1 C1 Zn1 174.5(3) . . . . ?
C4 N1 C1 Zn1 -11.9(5) . . . . ?
C1 N1 C4 C5 100.8(4) . . . . ?
C16 N1 C4 C5 -86.5(5) . . . . ?
C1 N1 C4 C9 -80.7(4) . . . . ?
C16 N1 C4 C9 92.0(4) . . . . ?
C9 C4 C5 C6 -2.1(6) . . . . ?
N1 C4 C5 C6 176.3(4) . . . . ?
C9 C4 C5 C13 179.1(4) . . . . ?
N1 C4 C5 C13 -2.5(6) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C13 C5 C6 C7 179.1(5) . . . . ?
C5 C6 C7 C8 1.4(8) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C7 C8 C9 C4 -0.5(6) . . . . ?
C7 C8 C9 C10 180.0(4) . . . . ?
C5 C4 C9 C8 2.2(5) . . . . ?
N1 C4 C9 C8 -176.2(3) . . . . ?
C5 C4 C9 C10 -178.3(4) . . . . ?
N1 C4 C9 C10 3.3(5) . . . . ?
C8 C9 C10 C12 89.7(5) . . . . ?
C4 C9 C10 C12 -89.8(5) . . . . ?
C8 C9 C10 C11 -35.0(5) . . . . ?
C4 C9 C10 C11 145.5(4) . . . . ?
C4 C5 C13 C14 -137.5(5) . . . . ?
C6 C5 C13 C14 43.8(7) . . . . ?
C4 C5 C13 C15 96.6(6) . . . . ?
C6 C5 C13 C15 -82.1(7) . . . . ?
C1 N1 C16 C17 -0.7(5) . . . . ?
C4 N1 C16 C17 -174.3(4) . . . . ?
N1 C16 C17 N2 1.0(5) . . . . ?
C1 N2 C17 C16 -1.0(5) . . . . ?
C18 N2 C17 C16 170.3(3) . . . . ?
C1 N2 C18 C23 -91.7(4) . . . . ?
C17 N2 C18 C23 97.9(4) . . . . ?
C1 N2 C18 C19 88.4(4) . . . . ?
C17 N2 C18 C19 -82.0(5) . . . . ?
C23 C18 C19 C20 2.0(6) . . . . ?
N2 C18 C19 C20 -178.1(4) . . . . ?
C23 C18 C19 C24 -179.0(5) . . . . ?
N2 C18 C19 C24 1.0(7) . . . . ?
C18 C19 C20 C32 -0.7(8) . . . . ?
C24 C19 C20 C32 -179.8(6) . . . . ?
C19 C18 C23 C22 -2.3(6) . . . . ?
N2 C18 C23 C22 177.8(3) . . . . ?
C19 C18 C23 C26 177.5(4) . . . . ?
N2 C18 C23 C26 -2.4(5) . . . . ?
C32 C22 C23 C18 1.4(7) . . . . ?
C32 C22 C23 C26 -178.4(5) . . . . ?
C18 C19 C24 C25B 124.5(11) . . . . ?
C20 C19 C24 C25B -56.5(12) . . . . ?
C18 C19 C24 C30A -158.4(8) . . . . ?
C20 C19 C24 C30A 20.7(11) . . . . ?
C18 C19 C24 C30B -111.3(7) . . . . ?
C20 C19 C24 C30B 67.7(8) . . . . ?
C18 C19 C24 C25A 90.1(8) . . . . ?
C20 C19 C24 C25A -90.9(8) . . . . ?
C18 C23 C26 C27 -83.7(4) . . . . ?
C22 C23 C26 C27 96.1(5) . . . . ?
C18 C23 C26 C28 152.4(3) . . . . ?
C22 C23 C26 C28 -27.8(5) . . . . ?
C19 C20 C32 C22 -0.1(9) . . . . ?
C23 C22 C32 C20 -0.2(9) . . . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_exp_6384
_database_code_depnum_ccdc_archive 'CCDC 2251324'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H78 N8 Zn2'
_chemical_formula_sum            'C73 H78 N8 Zn2'
_chemical_formula_weight         1198.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   11.3098(7)
_cell_length_b                   12.4371(15)
_cell_length_c                   12.7916(13)
_cell_angle_alpha                113.736(11)
_cell_angle_beta                 104.197(7)
_cell_angle_gamma                95.841(7)
_cell_volume                     1555.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      3.977
_cell_measurement_theta_max      69.998

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11390
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.977
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5847
_reflns_number_gt                4348
_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, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_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)+(0.1490P)²+0.7574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5847
_refine_ls_number_parameters     373
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.948
_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
C1 C -0.0267(4) 0.1642(3) 0.2565(3) 0.0432(9) Uani 1 1 d . . . . .
C2 C -0.0843(4) 0.2993(4) 0.4069(4) 0.0579(12) Uani 1 1 d . . . . .
H2 H -0.087775 0.372100 0.466140 0.069 Uiso 1 1 calc R U . . .
C3 C -0.1530(4) 0.1894(4) 0.3745(4) 0.0567(11) Uani 1 1 d . . . . .
H3 H -0.213248 0.171445 0.406714 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0874(4) 0.3819(3) 0.3534(4) 0.0453(9) Uani 1 1 d . . . . .
C5 C 0.2074(4) 0.4007(4) 0.4285(4) 0.0526(10) Uani 1 1 d . . . . .
C6 C 0.2960(4) 0.5007(4) 0.4499(4) 0.0596(12) Uani 1 1 d . . . . .
H6 H 0.377268 0.514826 0.498911 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2668(5) 0.5793(4) 0.4008(5) 0.0615(13) Uani 1 1 d . . . . .
C8 C 0.1466(5) 0.5578(4) 0.3297(4) 0.0595(12) Uani 1 1 d . . . . .
H8 H 0.126392 0.609903 0.295989 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0523(4) 0.4600(4) 0.3054(4) 0.0503(10) Uani 1 1 d . . . . .
C10 C -0.0801(5) 0.4454(5) 0.2340(5) 0.0657(13) Uani 1 1 d . . . . .
H10A H -0.114885 0.362067 0.178299 0.099 Uiso 1 1 calc R U . . .
H10B H -0.081332 0.492927 0.190522 0.099 Uiso 1 1 calc R U . . .
H10C H -0.128882 0.471841 0.287509 0.099 Uiso 1 1 calc R U . . .
C11 C 0.3663(6) 0.6837(5) 0.4226(6) 0.0862(19) Uani 1 1 d . . . . .
H11A H 0.417461 0.654702 0.372041 0.129 Uiso 1 1 calc R U . . .
H11B H 0.417568 0.721125 0.505425 0.129 Uiso 1 1 calc R U . . .
H11C H 0.327050 0.741647 0.404241 0.129 Uiso 1 1 calc R U . . .
C12 C 0.2424(5) 0.3168(5) 0.4830(4) 0.0649(13) Uani 1 1 d . . . . .
H12A H 0.183145 0.305478 0.522141 0.097 Uiso 1 1 calc R U . . .
H12B H 0.324629 0.350896 0.540706 0.097 Uiso 1 1 calc R U . . .
H12C H 0.241581 0.240399 0.420771 0.097 Uiso 1 1 calc R U . . .
C13 C -0.1641(4) -0.0194(4) 0.2359(4) 0.0460(9) Uani 1 1 d . . . . .
C14 C -0.2837(4) -0.0725(4) 0.1532(4) 0.0483(9) Uani 1 1 d . . . . .
C15 C -0.3295(4) -0.1945(4) 0.1166(4) 0.0563(11) Uani 1 1 d . . . . .
H15 H -0.407667 -0.233032 0.058928 0.068 Uiso 1 1 calc R U . . .
C16 C -0.2610(5) -0.2602(4) 0.1640(5) 0.0615(12) Uani 1 1 d . . . . .
C17 C -0.1424(5) -0.2041(4) 0.2451(5) 0.0569(11) Uani 1 1 d . . . . .
H17 H -0.095970 -0.248159 0.276074 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0910(4) -0.0847(4) 0.2813(4) 0.0515(10) Uani 1 1 d . . . . .
C19 C 0.0424(5) -0.0259(5) 0.3654(5) 0.0701(14) Uani 1 1 d . . . . .
H19A H 0.072212 -0.077312 0.400381 0.105 Uiso 1 1 calc R U . . .
H19B H 0.043881 0.050406 0.428072 0.105 Uiso 1 1 calc R U . . .
H19C H 0.095226 -0.013853 0.320920 0.105 Uiso 1 1 calc R U . . .
C20 C -0.3150(6) -0.3915(5) 0.1255(7) 0.0901(19) Uani 1 1 d . . . . .
H20A H -0.264801 -0.440143 0.084749 0.135 Uiso 1 1 calc R U . . .
H20B H -0.399117 -0.414329 0.072199 0.135 Uiso 1 1 calc R U . . .
H20C H -0.315353 -0.403345 0.195092 0.135 Uiso 1 1 calc R U . . .
C21 C -0.3648(5) -0.0047(4) 0.1040(5) 0.0616(12) Uani 1 1 d . . . . .
H21A H -0.319693 0.077059 0.135281 0.092 Uiso 1 1 calc R U . . .
H21B H -0.439194 -0.005550 0.127281 0.092 Uiso 1 1 calc R U . . .
H21C H -0.387268 -0.042388 0.017803 0.092 Uiso 1 1 calc R U . . .
C22 C -0.0879(5) 0.1743(4) -0.0447(4) 0.0516(10) Uani 1 1 d . . . . .
C23 C -0.0621(7) 0.2721(5) -0.0698(5) 0.0759(17) Uani 1 1 d . . . . .
H23 H 0.015899 0.294924 -0.075814 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1570(8) 0.3360(6) -0.0860(5) 0.092(2) Uani 1 1 d . . . . .
H24 H -0.142387 0.399062 -0.106141 0.110 Uiso 1 1 calc R U . . .
C25 C -0.2713(8) 0.3045(7) -0.0717(6) 0.096(2) Uani 1 1 d . . . . .
H25 H -0.333381 0.346118 -0.082656 0.116 Uiso 1 1 calc R U . . .
C26 C -0.2919(5) 0.2143(5) -0.0424(6) 0.0828(19) Uani 1 1 d . . . . .
H26 H -0.367758 0.195494 -0.030536 0.099 Uiso 1 1 calc R U . . .
C27 C -0.2036(4) 0.1490(4) -0.0293(4) 0.0582(12) Uani 1 1 d . . . . .
H27 H -0.221245 0.086135 -0.009652 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3255(4) 0.2180(4) 0.1971(4) 0.0582(12) Uani 1 1 d . . . . .
C29 C 0.2891(6) 0.3097(4) 0.1699(5) 0.0676(14) Uani 1 1 d . . . . .
H29 H 0.204541 0.310055 0.146966 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3771(8) 0.4008(5) 0.1764(6) 0.092(2) Uani 1 1 d . . . . .
H30 H 0.351274 0.461642 0.158229 0.111 Uiso 1 1 calc R U . . .
C31 C 0.5048(8) 0.4007(8) 0.2104(6) 0.115(3) Uani 1 1 d . . . . .
H31 H 0.564290 0.460304 0.213505 0.138 Uiso 1 1 calc R U . . .
C32 C 0.5411(7) 0.3095(8) 0.2396(6) 0.107(3) Uani 1 1 d . . . . .
H32 H 0.625612 0.309323 0.263951 0.128 Uiso 1 1 calc R U . . .
C33 C 0.4554(5) 0.2227(6) 0.2326(5) 0.0756(16) Uani 1 1 d . . . . .
H33 H 0.482084 0.162782 0.251952 0.091 Uiso 1 1 calc R U . . .
C35 C 0.6369(13) -0.1004(13) 0.4090(13) 0.091(4) Uiso 0.5 1 d D . P . .
C36 C 0.5148(14) -0.0693(14) 0.3497(14) 0.097(4) Uiso 0.5 1 d D . P . .
C37 C 0.5594(12) -0.0447(11) 0.4570(12) 0.159(4) Uiso 1 1 d D . . . .
C38 C 0.4349(7) -0.0151(7) 0.4007(7) 0.098(2) Uiso 1 1 d D . . . .
C39 C 0.3671(15) 0.0371(15) 0.4621(16) 0.105(5) Uiso 0.5 1 d D . P . .
N1 N -0.1162(3) 0.1085(3) 0.2837(3) 0.0467(8) Uani 1 1 d . . . . .
N2 N -0.0073(3) 0.2827(3) 0.3348(3) 0.0454(8) Uani 1 1 d . . . . .
N3 N -0.0013(3) 0.1026(3) -0.0322(3) 0.0462(8) Uani 1 1 d . . . . .
N4 N 0.2410(4) 0.1295(3) 0.1912(4) 0.0587(10) Uani 1 1 d . . . . .
Zn1 Zn 0.05957(5) 0.08612(5) 0.12703(5) 0.0444(2) Uani 1 1 d . . . . .
H3A H 0.070(4) 0.131(4) -0.041(4) 0.047(12) Uiso 1 1 d . . . . .


_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
C1 N1 1.360(5) . ?
C1 N2 1.364(5) . ?
C1 Zn1 2.080(4) . ?
C2 C3 1.346(6) . ?
C2 N2 1.390(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.385(6) . ?
C4 C5 1.391(6) . ?
C4 N2 1.448(5) . ?
C5 C6 1.401(6) . ?
C5 C12 1.506(7) . ?
C6 C7 1.384(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(7) . ?
C7 C11 1.513(6) . ?
C8 C9 1.408(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.500(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.393(6) . ?
C13 C18 1.401(6) . ?
C13 N1 1.441(5) . ?
C14 C15 1.393(6) . ?
C14 C21 1.499(6) . ?
C15 C16 1.390(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C20 1.511(7) . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.521(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.393(7) . ?
C22 C23 1.397(7) . ?
C22 N3 1.413(5) . ?
C23 C24 1.423(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.335(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N4 1.347(6) . ?
C28 C29 1.391(8) . ?
C28 C33 1.414(7) . ?
C29 C30 1.391(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.335(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 C37 1.293(13) . ?
C35 C39 1.53(2) 2_656 ?
C35 C36 1.57(2) . ?
C36 C37 1.233(18) . ?
C36 C38 1.324(13) . ?
C37 C39 1.120(18) 2_656 ?
C37 C38 1.567(13) . ?
C37 C38 1.648(15) 2_656 ?
C38 C39 1.271(13) . ?
N3 Zn1 2.083(4) . ?
N3 Zn1 2.101(3) 2 ?
N3 H3A 0.90(5) . ?
N4 Zn1 1.941(4) . ?
Zn1 Zn1 2.9370(12) 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
N1 C1 N2 103.2(3) . . ?
N1 C1 Zn1 128.0(3) . . ?
N2 C1 Zn1 128.8(3) . . ?
C3 C2 N2 106.7(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C9 C4 C5 122.9(4) . . ?
C9 C4 N2 118.9(4) . . ?
C5 C4 N2 117.9(4) . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C12 122.0(4) . . ?
C6 C5 C12 121.0(4) . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C11 121.1(5) . . ?
C6 C7 C11 120.7(5) . . ?
C7 C8 C9 122.7(5) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C10 122.5(4) . . ?
C8 C9 C10 120.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.1(4) . . ?
C14 C13 N1 119.6(4) . . ?
C18 C13 N1 118.2(4) . . ?
C13 C14 C15 117.5(4) . . ?
C13 C14 C21 123.4(4) . . ?
C15 C14 C21 119.2(4) . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C20 120.7(5) . . ?
C15 C16 C20 120.4(5) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 C19 121.2(4) . . ?
C13 C18 C19 120.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.9(5) . . ?
C27 C22 N3 119.2(4) . . ?
C23 C22 N3 122.9(5) . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.3(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 121.6(5) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
N4 C28 C29 121.5(5) . . ?
N4 C28 C33 121.5(5) . . ?
C29 C28 C33 117.0(5) . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.9(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 118.8(6) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 122.7(7) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C37 C35 C39 45.8(9) . 2_656 ?
C37 C35 C36 49.9(9) . . ?
C39 C35 C36 95.6(11) 2_656 . ?
C37 C36 C38 75.5(10) . . ?
C37 C36 C35 53.3(9) . . ?
C38 C36 C35 128.8(13) . . ?
C39 C37 C36 154.8(15) 2_656 . ?
C39 C37 C35 78.3(13) 2_656 . ?
C36 C37 C35 76.8(12) . . ?
C39 C37 C38 150.0(13) 2_656 . ?
C36 C37 C38 54.9(8) . . ?
C35 C37 C38 131.7(13) . . ?
C39 C37 C38 50.3(9) 2_656 2_656 ?
C36 C37 C38 154.6(12) . 2_656 ?
C35 C37 C38 128.6(13) . 2_656 ?
C38 C37 C38 99.8(8) . 2_656 ?
C39 C38 C36 172.5(13) . . ?
C39 C38 C37 122.9(11) . . ?
C36 C38 C37 49.6(8) . . ?
C39 C38 C37 42.8(8) . 2_656 ?
C36 C38 C37 129.8(11) . 2_656 ?
C37 C38 C37 80.2(8) . 2_656 ?
C37 C39 C38 86.9(13) 2_656 . ?
C37 C39 C35 55.9(10) 2_656 2_656 ?
C38 C39 C35 142.7(16) . 2_656 ?
C1 N1 C3 112.2(3) . . ?
C1 N1 C13 127.1(3) . . ?
C3 N1 C13 120.5(3) . . ?
C1 N2 C2 111.6(3) . . ?
C1 N2 C4 127.0(3) . . ?
C2 N2 C4 121.2(3) . . ?
C22 N3 Zn1 120.5(3) . . ?
C22 N3 Zn1 119.5(3) . 2 ?
Zn1 N3 Zn1 89.15(14) . 2 ?
C22 N3 H3A 109(3) . . ?
Zn1 N3 H3A 104(3) . . ?
Zn1 N3 H3A 113(3) 2 . ?
C28 N4 Zn1 131.3(4) . . ?
N4 Zn1 C1 113.12(16) . . ?
N4 Zn1 N3 110.88(16) . . ?
C1 Zn1 N3 116.89(15) . . ?
N4 Zn1 N3 108.68(15) . 2 ?
C1 Zn1 N3 114.28(15) . 2 ?
N3 Zn1 N3 90.85(14) . 2 ?
N4 Zn1 Zn1 118.81(12) . 2 ?
C1 Zn1 Zn1 127.96(11) . 2 ?
N3 Zn1 Zn1 45.68(9) . 2 ?
N3 Zn1 Zn1 45.18(10) 2 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
N2 C2 C3 N1 0.1(6) . . . . ?
C9 C4 C5 C6 -3.2(6) . . . . ?
N2 C4 C5 C6 -176.9(4) . . . . ?
C9 C4 C5 C12 177.9(4) . . . . ?
N2 C4 C5 C12 4.2(6) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C12 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C5 C6 C7 C11 -177.8(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C11 C7 C8 C9 178.6(4) . . . . ?
C5 C4 C9 C8 4.0(6) . . . . ?
N2 C4 C9 C8 177.6(3) . . . . ?
C5 C4 C9 C10 -174.1(4) . . . . ?
N2 C4 C9 C10 -0.5(6) . . . . ?
C7 C8 C9 C4 -2.5(6) . . . . ?
C7 C8 C9 C10 175.6(4) . . . . ?
C18 C13 C14 C15 0.1(6) . . . . ?
N1 C13 C14 C15 -175.3(4) . . . . ?
C18 C13 C14 C21 179.3(4) . . . . ?
N1 C13 C14 C21 3.9(6) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C21 C14 C15 C16 -176.6(4) . . . . ?
C14 C15 C16 C17 -3.2(7) . . . . ?
C14 C15 C16 C20 177.9(5) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C20 C16 C17 C18 179.8(5) . . . . ?
C16 C17 C18 C13 1.7(7) . . . . ?
C16 C17 C18 C19 -176.7(5) . . . . ?
C14 C13 C18 C17 -2.3(6) . . . . ?
N1 C13 C18 C17 173.2(4) . . . . ?
C14 C13 C18 C19 176.1(4) . . . . ?
N1 C13 C18 C19 -8.4(6) . . . . ?
C27 C22 C23 C24 -4.0(7) . . . . ?
N3 C22 C23 C24 177.3(5) . . . . ?
C22 C23 C24 C25 2.8(9) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C25 C26 C27 C22 0.7(9) . . . . ?
C23 C22 C27 C26 2.3(7) . . . . ?
N3 C22 C27 C26 -178.9(4) . . . . ?
N4 C28 C29 C30 179.9(5) . . . . ?
C33 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
C31 C32 C33 C28 -0.5(10) . . . . ?
N4 C28 C33 C32 -179.8(5) . . . . ?
C29 C28 C33 C32 -0.6(8) . . . . ?
C39 C35 C36 C37 -2.8(12) 2_656 . . . ?
C37 C35 C36 C38 -2.2(14) . . . . ?
C39 C35 C36 C38 -5.1(19) 2_656 . . . ?
C38 C36 C37 C39 -173(4) . . . 2_656 ?
C35 C36 C37 C39 9(4) . . . 2_656 ?
C38 C36 C37 C35 178.2(12) . . . . ?
C35 C36 C37 C38 -178.2(12) . . . . ?
C38 C36 C37 C38 -4(3) . . . 2_656 ?
C35 C36 C37 C38 178(3) . . . 2_656 ?
C36 C35 C37 C39 -176.1(16) . . . 2_656 ?
C39 C35 C37 C36 176.1(16) 2_656 . . . ?
C39 C35 C37 C38 178(2) 2_656 . . . ?
C36 C35 C37 C38 2.0(13) . . . . ?
C39 C35 C37 C38 -2.8(12) 2_656 . . 2_656 ?
C36 C35 C37 C38 -178.9(18) . . . 2_656 ?
C35 C36 C38 C37 1.9(12) . . . . ?
C37 C36 C38 C37 2.2(18) . . . 2_656 ?
C35 C36 C38 C37 4(2) . . . 2_656 ?
C39 C37 C38 C39 -7(4) 2_656 . . . ?
C36 C37 C38 C39 179.3(15) . . . . ?
C35 C37 C38 C39 177.0(15) . . . . ?
C38 C37 C38 C39 -2.4(14) 2_656 . . . ?
C39 C37 C38 C36 174(3) 2_656 . . . ?
C35 C37 C38 C36 -2.4(15) . . . . ?
C38 C37 C38 C36 178.3(14) 2_656 . . . ?
C39 C37 C38 C37 -4(3) 2_656 . . 2_656 ?
C36 C37 C38 C37 -178.3(14) . . . 2_656 ?
C35 C37 C38 C37 179.3(19) . . . 2_656 ?
C38 C37 C38 C37 0.000(1) 2_656 . . 2_656 ?
C37 C38 C39 C37 3(2) . . . 2_656 ?
C37 C38 C39 C35 7(3) . . . 2_656 ?
C37 C38 C39 C35 3.9(16) 2_656 . . 2_656 ?
N2 C1 N1 C3 0.9(5) . . . . ?
Zn1 C1 N1 C3 -179.4(3) . . . . ?
N2 C1 N1 C13 -173.7(4) . . . . ?
Zn1 C1 N1 C13 6.0(6) . . . . ?
C2 C3 N1 C1 -0.7(6) . . . . ?
C2 C3 N1 C13 174.4(4) . . . . ?
C14 C13 N1 C1 -106.9(5) . . . . ?
C18 C13 N1 C1 77.5(6) . . . . ?
C14 C13 N1 C3 78.9(5) . . . . ?
C18 C13 N1 C3 -96.7(5) . . . . ?
N1 C1 N2 C2 -0.9(5) . . . . ?
Zn1 C1 N2 C2 179.5(3) . . . . ?
N1 C1 N2 C4 173.7(4) . . . . ?
Zn1 C1 N2 C4 -6.0(6) . . . . ?
C3 C2 N2 C1 0.5(6) . . . . ?
C3 C2 N2 C4 -174.4(4) . . . . ?
C9 C4 N2 C1 104.1(5) . . . . ?
C5 C4 N2 C1 -81.9(5) . . . . ?
C9 C4 N2 C2 -81.8(5) . . . . ?
C5 C4 N2 C2 92.1(5) . . . . ?
C27 C22 N3 Zn1 -57.5(5) . . . . ?
C23 C22 N3 Zn1 121.2(4) . . . . ?
C27 C22 N3 Zn1 50.8(5) . . . 2 ?
C23 C22 N3 Zn1 -130.5(4) . . . 2 ?
C29 C28 N4 Zn1 10.0(7) . . . . ?
C33 C28 N4 Zn1 -170.8(4) . . . . ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.080

