# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 
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data_mo_hl_aliyaajaz_100kfull_13062_a
_audit_block_doi                 10.5517/ccdc.csd.cc2dxkfb
_database_code_depnum_ccdc_archive 'CCDC 2231982'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2023-01-03 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H24 N O'
_chemical_formula_moiety         'C20 H24 N O'
_chemical_formula_weight         294.40
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C18(H18), C16(H16), C38(H38), C32(H32), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C15(H15A,H15B), C17(H17A,H17B), C12(H12A,H12B), C3(H3A,H3B),
 C19(H19A,H19B), C34(H34A,H34B), C37(H37A,H37B), C33(H33A,H33B), C14(H14A,H14B),
  C35(H35A,H35B), C23(H23A,H23B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C5(H5), C25(H25), C7(H7), C26(H26), C2(H2), C27(H27),
 C30(H30), C22(H22)
2.d X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
_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+1/2'

_cell_length_a                   7.0706(15)
_cell_length_b                   18.748(4)
_cell_length_c                   12.612(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.578(5)
_cell_angle_gamma                90
_cell_volume                     1610.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1150
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.6
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.7957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            33731
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_theta_min         2.745
_diffrn_reflns_theta_max         26.034
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             6004
_reflns_number_gt                2414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.894
_reflns_Friedel_fraction_full    0.911
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6004
_refine_ls_number_parameters     397
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2849
_refine_ls_R_factor_gt           0.1437
_refine_ls_wR_factor_ref         0.4384
_refine_ls_wR_factor_gt          0.3506
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_abs_structure_details 
;
 Flack x determined using 805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
O1 O 0.0439(14) 0.9064(5) 0.9056(7) 0.059(3) Uani 1 1 d . . . . .
O2 O 0.5545(13) 0.5905(5) 0.1546(8) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.3033(16) 0.8716(6) 0.8021(9) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.8125(16) 0.6284(6) 0.0491(9) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.6608(18) 0.6295(7) 0.2378(11) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.1040(19) 0.8726(7) 1.0922(10) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.160(2) 0.8725(7) 0.9938(10) 0.050(4) Uani 1 1 d . . . . .
C8 C 0.329(2) 0.8366(8) 0.9868(11) 0.054(4) Uani 1 1 d . . . . .
C20 C 0.432(2) 0.9515(8) 0.6860(10) 0.058(4) Uani 1 1 d . . . . .
H20A H 0.322632 0.984537 0.685654 0.069 Uiso 1 1 calc R U . . .
H20B H 0.545875 0.965257 0.747476 0.069 Uiso 1 1 calc R U . . .
C15 C 0.660(2) 0.9083(8) 0.5805(12) 0.063(4) Uani 1 1 d . . . . .
H15A H 0.697292 0.912767 0.510661 0.075 Uiso 1 1 calc R U . . .
H15B H 0.774083 0.921737 0.641805 0.075 Uiso 1 1 calc R U . . .
C10 C 0.396(2) 0.8385(8) 0.8865(12) 0.058(4) Uani 1 1 d . . . . .
H10 H 0.513314 0.814027 0.885476 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8274(18) 0.6695(7) 0.2321(11) 0.050(4) Uani 1 1 d . . . . .
C13 C 0.600(2) 0.8332(8) 0.5951(10) 0.057(4) Uani 1 1 d . . . . .
H13 H 0.713487 0.800956 0.596460 0.068 Uiso 1 1 calc R U . . .
C17 C 0.312(2) 0.9370(9) 0.4827(13) 0.071(5) Uani 1 1 d . . . . .
H17A H 0.200173 0.969361 0.480079 0.085 Uiso 1 1 calc R U . . .
H17B H 0.348437 0.941725 0.412560 0.085 Uiso 1 1 calc R U . . .
C6 C 0.384(2) 0.7964(8) 1.1756(12) 0.064(4) Uani 1 1 d . . . . .
H6 H 0.454118 0.768453 1.236302 0.077 Uiso 1 1 calc R U . . .
C18 C 0.486(2) 0.9578(9) 0.5787(11) 0.059(4) Uani 1 1 d . . . . .
H18 H 0.524696 1.008207 0.568675 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6031(19) 0.6308(7) 0.3380(12) 0.054(4) Uani 1 1 d . . . . .
C5 C 0.223(2) 0.8367(8) 1.1820(11) 0.064(4) Uani 1 1 d . . . . .
H5 H 0.192417 0.839791 1.250731 0.077 Uiso 1 1 calc R U . . .
C16 C 0.252(2) 0.8605(9) 0.4969(12) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.136932 0.846668 0.434850 0.075 Uiso 1 1 calc R U . . .
C25 C 0.705(2) 0.6716(8) 0.4227(11) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.666428 0.672479 0.489162 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5477(19) 0.8257(8) 0.7014(11) 0.056(4) Uani 1 1 d . . . . .
H12A H 0.662440 0.838278 0.763065 0.067 Uiso 1 1 calc R U . . .
H12B H 0.512083 0.775499 0.711190 0.067 Uiso 1 1 calc R U . . .
C7 C 0.442(2) 0.7980(8) 1.0764(11) 0.062(4) Uani 1 1 d . . . . .
H7 H 0.556589 0.773357 1.070847 0.074 Uiso 1 1 calc R U . . .
C11 C 0.371(2) 0.8756(8) 0.7030(10) 0.052(4) Uani 1 1 d . . . . .
C3 C -0.076(2) 0.9141(8) 1.1005(11) 0.062(4) Uani 1 1 d . . . . .
H3A H -0.092436 0.956180 1.051357 0.075 Uiso 1 1 calc R U . . .
H3B H -0.193744 0.883579 1.073867 0.075 Uiso 1 1 calc R U . . .
C19 C 0.200(2) 0.8545(8) 0.6067(11) 0.058(4) Uani 1 1 d . . . . .
H19A H 0.086590 0.885711 0.605158 0.070 Uiso 1 1 calc R U . . .
H19B H 0.161522 0.804770 0.616960 0.070 Uiso 1 1 calc R U . . .
C34 C 1.177(2) 0.5854(7) -0.1642(12) 0.058(4) Uani 1 1 d . . . . .
H34A H 1.283810 0.567822 -0.101740 0.070 Uiso 1 1 calc R U . . .
H34B H 1.220233 0.580725 -0.232277 0.070 Uiso 1 1 calc R U . . .
C26 C 0.870(2) 0.7132(9) 0.4147(12) 0.064(4) Uani 1 1 d . . . . .
H26 H 0.937895 0.742589 0.474062 0.077 Uiso 1 1 calc R U . . .
C2 C -0.067(2) 0.9389(10) 1.2143(13) 0.076(5) Uani 1 1 d . . . . .
H2 H 0.035897 0.971381 1.245839 0.091 Uiso 1 1 calc R U . . .
C37 C 0.8270(19) 0.5685(9) -0.2710(11) 0.063(4) Uani 1 1 d . . . . .
H37A H 0.865483 0.563176 -0.340481 0.076 Uiso 1 1 calc R U . . .
H37B H 0.706018 0.540419 -0.277152 0.076 Uiso 1 1 calc R U . . .
C27 C 0.927(2) 0.7098(8) 0.3204(13) 0.065(4) Uani 1 1 d . . . . .
H27 H 1.038874 0.736026 0.315243 0.077 Uiso 1 1 calc R U . . .
C33 C 0.975(2) 0.6885(9) -0.2410(13) 0.071(5) Uani 1 1 d . . . . .
H33A H 1.018388 0.683957 -0.309266 0.085 Uiso 1 1 calc R U . . .
H33B H 0.948945 0.739548 -0.230773 0.085 Uiso 1 1 calc R U . . .
C30 C 0.900(2) 0.6645(8) 0.1336(12) 0.058(4) Uani 1 1 d . . . . .
H30 H 1.017377 0.689167 0.132943 0.070 Uiso 1 1 calc R U . . .
C31 C 0.8893(18) 0.6244(8) -0.0492(11) 0.052(4) Uani 1 1 d . . . . .
C14 C 0.428(2) 0.8115(9) 0.4998(12) 0.066(4) Uani 1 1 d . . . . .
H14A H 0.391945 0.761271 0.508856 0.080 Uiso 1 1 calc R U . . .
H14B H 0.464969 0.815503 0.429678 0.080 Uiso 1 1 calc R U . . .
C35 C 0.727(2) 0.6513(8) -0.1448(13) 0.065(4) Uani 1 1 d . . . . .
H35A H 0.697634 0.701674 -0.131795 0.078 Uiso 1 1 calc R U . . .
H35B H 0.606900 0.622864 -0.151092 0.078 Uiso 1 1 calc R U . . .
C23 C 0.422(2) 0.5884(8) 0.3465(13) 0.063(4) Uani 1 1 d . . . . .
H23A H 0.302695 0.617472 0.315736 0.075 Uiso 1 1 calc R U . . .
H23B H 0.411095 0.544625 0.301481 0.075 Uiso 1 1 calc R U . . .
C38 C 0.992(2) 0.5410(8) -0.1741(12) 0.060(4) Uani 1 1 d . . . . .
H38 H 1.020051 0.489998 -0.187385 0.072 Uiso 1 1 calc R U . . .
C39 C 0.9302(18) 0.5466(8) -0.0690(10) 0.057(4) Uani 1 1 d . . . . .
H39A H 1.035745 0.528197 -0.006628 0.068 Uiso 1 1 calc R U . . .
H39B H 0.810658 0.517754 -0.074829 0.068 Uiso 1 1 calc R U . . .
C32 C 1.134(2) 0.6630(8) -0.1458(12) 0.062(4) Uani 1 1 d . . . . .
H32 H 1.255212 0.692056 -0.139495 0.074 Uiso 1 1 calc R U . . .
C40 C 1.072(2) 0.6696(8) -0.0427(12) 0.061(4) Uani 1 1 d . . . . .
H40A H 1.043563 0.720193 -0.030681 0.073 Uiso 1 1 calc R U . . .
H40B H 1.180136 0.653682 0.020472 0.073 Uiso 1 1 calc R U . . .
C36 C 0.789(2) 0.6457(9) -0.2523(12) 0.062(4) Uani 1 1 d . . . . .
H36 H 0.682437 0.664380 -0.315147 0.074 Uiso 1 1 calc R U . . .
C22 C 0.429(3) 0.5684(9) 0.4608(15) 0.078(5) Uani 1 1 d . . . . .
H22 H 0.535336 0.538431 0.496723 0.093 Uiso 1 1 calc R U . . .
C1 C -0.178(3) 0.9221(10) 1.2749(14) 0.082(5) Uani 1 1 d . . . . .
H1A H -0.283847 0.889837 1.248413 0.099 Uiso 1 1 calc R U . . .
H1B H -0.155485 0.941975 1.346539 0.099 Uiso 1 1 calc R U . . .
C21 C 0.311(3) 0.5858(10) 0.5182(14) 0.079(5) Uani 1 1 d . . . . .
H21A H 0.201768 0.615616 0.487418 0.094 Uiso 1 1 calc R U . . .
H21B H 0.333837 0.568843 0.591567 0.094 Uiso 1 1 calc R U . . .


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
O1 C9 1.351(16) . ?
O2 C29 1.333(15) . ?
N1 C10 1.254(16) . ?
N1 C11 1.456(16) . ?
N2 C30 1.275(17) . ?
N2 C31 1.483(17) . ?
C29 C28 1.414(18) . ?
C29 C24 1.429(18) . ?
C4 C9 1.401(17) . ?
C4 C5 1.389(19) . ?
C4 C3 1.521(19) . ?
C9 C8 1.39(2) . ?
C8 C10 1.468(19) . ?
C8 C7 1.40(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.507(17) . ?
C20 C11 1.520(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C13 1.50(2) . ?
C15 C18 1.53(2) . ?
C10 H10 0.9500 . ?
C28 C27 1.37(2) . ?
C28 C30 1.470(18) . ?
C13 H13 1.0000 . ?
C13 C12 1.489(18) . ?
C13 C14 1.519(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.53(2) . ?
C17 C16 1.52(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.39(2) . ?
C6 C7 1.418(19) . ?
C18 H18 1.0000 . ?
C24 C25 1.353(19) . ?
C24 C23 1.537(19) . ?
C5 H5 0.9500 . ?
C16 H16 1.0000 . ?
C16 C19 1.529(19) . ?
C16 C14 1.54(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.43(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.566(19) . ?
C7 H7 0.9500 . ?
C11 C19 1.517(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.49(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C38 1.53(2) . ?
C34 C32 1.517(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.356(19) . ?
C2 H2 0.9500 . ?
C2 C1 1.27(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.534(19) . ?
C37 C36 1.50(2) . ?
C27 H27 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.49(2) . ?
C33 C36 1.52(2) . ?
C30 H30 0.9500 . ?
C31 C35 1.51(2) . ?
C31 C39 1.520(19) . ?
C31 C40 1.529(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.54(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.48(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.507(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C32 H32 1.0000 . ?
C32 C40 1.48(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C36 H36 1.0000 . ?
C22 H22 0.9500 . ?
C22 C21 1.28(2) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?

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
C10 N1 C11 122.4(12) . . ?
C30 N2 C31 121.3(11) . . ?
O2 C29 C28 123.6(12) . . ?
O2 C29 C24 118.1(11) . . ?
C28 C29 C24 118.4(12) . . ?
C9 C4 C3 120.2(12) . . ?
C5 C4 C9 117.9(13) . . ?
C5 C4 C3 121.8(12) . . ?
O1 C9 C4 118.3(12) . . ?
O1 C9 C8 121.1(12) . . ?
C8 C9 C4 120.5(13) . . ?
C9 C8 C10 121.7(12) . . ?
C9 C8 C7 121.0(13) . . ?
C7 C8 C10 117.3(14) . . ?
H20A C20 H20B 108.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 C11 110.5(11) . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H15A C15 H15B 108.3 . . ?
C13 C15 H15A 109.9 . . ?
C13 C15 H15B 109.9 . . ?
C13 C15 C18 108.8(12) . . ?
C18 C15 H15A 109.9 . . ?
C18 C15 H15B 109.9 . . ?
N1 C10 C8 121.7(13) . . ?
N1 C10 H10 119.1 . . ?
C8 C10 H10 119.1 . . ?
C29 C28 C30 119.7(13) . . ?
C27 C28 C29 120.2(12) . . ?
C27 C28 C30 120.1(13) . . ?
C15 C13 H13 108.7 . . ?
C15 C13 C14 110.3(12) . . ?
C12 C13 C15 110.2(12) . . ?
C12 C13 H13 108.7 . . ?
C12 C13 C14 110.3(12) . . ?
C14 C13 H13 108.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.8(13) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.5(13) . . ?
C7 C6 H6 120.8 . . ?
C20 C18 C15 109.5(12) . . ?
C20 C18 C17 110.2(12) . . ?
C20 C18 H18 109.3 . . ?
C15 C18 H18 109.3 . . ?
C17 C18 C15 109.2(12) . . ?
C17 C18 H18 109.3 . . ?
C29 C24 C23 119.6(12) . . ?
C25 C24 C29 119.3(12) . . ?
C25 C24 C23 121.0(13) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 122.9(13) . . ?
C6 C5 H5 118.5 . . ?
C17 C16 H16 110.3 . . ?
C17 C16 C19 108.5(13) . . ?
C17 C16 C14 108.5(13) . . ?
C19 C16 H16 110.3 . . ?
C19 C16 C14 108.9(12) . . ?
C14 C16 H16 110.3 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(14) . . ?
C26 C25 H25 119.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C13 C12 C11 110.3(11) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C8 C7 C6 118.9(14) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N1 C11 C20 109.9(10) . . ?
N1 C11 C12 115.3(10) . . ?
N1 C11 C19 107.4(11) . . ?
C20 C11 C12 107.5(11) . . ?
C19 C11 C20 109.0(11) . . ?
C19 C11 C12 107.5(11) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 C4 113.7(12) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C16 C19 H19A 109.2 . . ?
C16 C19 H19B 109.2 . . ?
C11 C19 C16 111.9(12) . . ?
C11 C19 H19A 109.2 . . ?
C11 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
H34A C34 H34B 108.2 . . ?
C38 C34 H34A 109.8 . . ?
C38 C34 H34B 109.8 . . ?
C32 C34 H34A 109.8 . . ?
C32 C34 H34B 109.8 . . ?
C32 C34 C38 109.5(11) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.4(14) . . ?
C27 C26 H26 120.8 . . ?
C3 C2 H2 115.7 . . ?
C1 C2 C3 128.7(19) . . ?
C1 C2 H2 115.7 . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C36 C37 C38 109.2(12) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 C28 122.0(14) . . ?
C26 C27 H27 119.0 . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C36 110.7(13) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
N2 C30 C28 122.5(13) . . ?
N2 C30 H30 118.7 . . ?
C28 C30 H30 118.7 . . ?
N2 C31 C35 106.4(11) . . ?
N2 C31 C39 108.3(10) . . ?
N2 C31 C40 114.9(11) . . ?
C35 C31 C39 109.0(11) . . ?
C35 C31 C40 107.9(12) . . ?
C39 C31 C40 110.1(11) . . ?
C13 C14 C16 109.3(13) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C16 C14 H14A 109.8 . . ?
C16 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C31 C35 H35A 109.6 . . ?
C31 C35 H35B 109.6 . . ?
C31 C35 C36 110.3(13) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 C24 112.9(13) . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C34 C38 C37 109.5(12) . . ?
C34 C38 H38 109.3 . . ?
C37 C38 H38 109.3 . . ?
C39 C38 C34 109.5(12) . . ?
C39 C38 C37 109.8(12) . . ?
C39 C38 H38 109.3 . . ?
C31 C39 H39A 109.9 . . ?
C31 C39 H39B 109.9 . . ?
C38 C39 C31 109.0(11) . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C34 C32 H32 109.5 . . ?
C33 C32 C34 108.9(12) . . ?
C33 C32 H32 109.5 . . ?
C40 C32 C34 109.4(12) . . ?
C40 C32 C33 110.2(13) . . ?
C40 C32 H32 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
C32 C40 C31 110.6(12) . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C37 C36 C33 109.8(12) . . ?
C37 C36 C35 108.0(12) . . ?
C37 C36 H36 110.0 . . ?
C33 C36 C35 109.1(13) . . ?
C33 C36 H36 110.0 . . ?
C35 C36 H36 110.0 . . ?
C23 C22 H22 115.5 . . ?
C21 C22 C23 128.9(18) . . ?
C21 C22 H22 115.5 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?

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
O1 C9 C8 C10 5(2) . . . . ?
O1 C9 C8 C7 -176.2(13) . . . . ?
O2 C29 C28 C27 178.5(14) . . . . ?
O2 C29 C28 C30 -5.1(19) . . . . ?
O2 C29 C24 C25 -178.2(12) . . . . ?
O2 C29 C24 C23 -0.5(19) . . . . ?
N1 C11 C19 C16 177.1(11) . . . . ?
N2 C31 C35 C36 -177.1(11) . . . . ?
N2 C31 C39 C38 175.2(10) . . . . ?
N2 C31 C40 C32 -178.8(11) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C29 C28 C30 N2 4.2(19) . . . . ?
C29 C24 C25 C26 0(2) . . . . ?
C29 C24 C23 C22 154.5(14) . . . . ?
C4 C9 C8 C10 -177.0(13) . . . . ?
C4 C9 C8 C7 2(2) . . . . ?
C4 C3 C2 C1 -117(2) . . . . ?
C9 C4 C5 C6 -5(2) . . . . ?
C9 C4 C3 C2 -152.1(13) . . . . ?
C9 C8 C10 N1 -1(2) . . . . ?
C9 C8 C7 C6 0(2) . . . . ?
C20 C11 C19 C16 58.0(15) . . . . ?
C15 C13 C12 C11 60.8(14) . . . . ?
C15 C13 C14 C16 -61.1(15) . . . . ?
C10 N1 C11 C20 -112.0(14) . . . . ?
C10 N1 C11 C12 9.7(18) . . . . ?
C10 N1 C11 C19 129.5(14) . . . . ?
C10 C8 C7 C6 178.5(13) . . . . ?
C28 C29 C24 C25 2(2) . . . . ?
C28 C29 C24 C23 179.5(12) . . . . ?
C13 C15 C18 C20 60.5(15) . . . . ?
C13 C15 C18 C17 -60.3(15) . . . . ?
C13 C12 C11 N1 178.6(11) . . . . ?
C13 C12 C11 C20 -58.4(14) . . . . ?
C13 C12 C11 C19 58.8(15) . . . . ?
C17 C16 C19 C11 -58.7(16) . . . . ?
C17 C16 C14 C13 59.6(16) . . . . ?
C18 C20 C11 N1 -175.2(11) . . . . ?
C18 C20 C11 C12 58.5(13) . . . . ?
C18 C20 C11 C19 -57.7(14) . . . . ?
C18 C15 C13 C12 -60.9(14) . . . . ?
C18 C15 C13 C14 61.1(15) . . . . ?
C18 C17 C16 C19 58.3(16) . . . . ?
C18 C17 C16 C14 -59.8(16) . . . . ?
C24 C29 C28 C27 -2(2) . . . . ?
C24 C29 C28 C30 174.9(12) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C24 C23 C22 C21 118.6(19) . . . . ?
C5 C4 C9 O1 179.0(12) . . . . ?
C5 C4 C9 C8 1(2) . . . . ?
C5 C4 C3 C2 25(2) . . . . ?
C5 C6 C7 C8 -4(2) . . . . ?
C16 C17 C18 C20 -59.9(17) . . . . ?
C16 C17 C18 C15 60.5(16) . . . . ?
C25 C24 C23 C22 -28(2) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C12 C13 C14 C16 60.8(16) . . . . ?
C12 C11 C19 C16 -58.2(15) . . . . ?
C7 C8 C10 N1 179.8(14) . . . . ?
C7 C6 C5 C4 7(2) . . . . ?
C11 N1 C10 C8 178.4(12) . . . . ?
C11 C20 C18 C15 -60.8(15) . . . . ?
C11 C20 C18 C17 59.3(16) . . . . ?
C3 C4 C9 O1 -4.0(19) . . . . ?
C3 C4 C9 C8 177.9(13) . . . . ?
C3 C4 C5 C6 177.7(14) . . . . ?
C19 C16 C14 C13 -58.4(16) . . . . ?
C34 C38 C39 C31 59.8(14) . . . . ?
C34 C32 C40 C31 -59.0(15) . . . . ?
C37 C38 C39 C31 -60.4(15) . . . . ?
C27 C28 C30 N2 -179.4(14) . . . . ?
C33 C32 C40 C31 60.7(16) . . . . ?
C30 N2 C31 C35 -122.3(14) . . . . ?
C30 N2 C31 C39 120.6(13) . . . . ?
C30 N2 C31 C40 -3.0(18) . . . . ?
C30 C28 C27 C26 -176.9(14) . . . . ?
C31 N2 C30 C28 179.8(12) . . . . ?
C31 C35 C36 C37 61.0(16) . . . . ?
C31 C35 C36 C33 -58.4(16) . . . . ?
C14 C13 C12 C11 -61.2(16) . . . . ?
C14 C16 C19 C11 59.3(16) . . . . ?
C35 C31 C39 C38 59.9(14) . . . . ?
C35 C31 C40 C32 -60.4(16) . . . . ?
C23 C24 C25 C26 -177.8(14) . . . . ?
C38 C34 C32 C33 -60.2(16) . . . . ?
C38 C34 C32 C40 60.3(15) . . . . ?
C38 C37 C36 C33 58.6(16) . . . . ?
C38 C37 C36 C35 -60.3(15) . . . . ?
C39 C31 C35 C36 -60.5(15) . . . . ?
C39 C31 C40 C32 58.5(15) . . . . ?
C32 C34 C38 C37 59.4(16) . . . . ?
C32 C34 C38 C39 -61.1(15) . . . . ?
C32 C33 C36 C37 -60.7(16) . . . . ?
C32 C33 C36 C35 57.5(16) . . . . ?
C40 C31 C35 C36 59.1(16) . . . . ?
C40 C31 C39 C38 -58.3(14) . . . . ?
C36 C37 C38 C34 -58.6(15) . . . . ?
C36 C37 C38 C39 61.6(16) . . . . ?
C36 C33 C32 C34 60.7(16) . . . . ?
C36 C33 C32 C40 -59.3(16) . . . . ?

####################################################################### 
# 
# 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_mo_hlzn2_aliyaajaz_100k_1362021_full_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2231983'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C40 H49 N2 O3 Zn'
_chemical_formula_moiety         'C40 H47 N2 O2 Zn, H2 O'
_chemical_formula_weight         671.18
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3C,H3D)
2.b Ternary CH refined with riding coordinates:
 C35(H35), C33(H33), C38(H38), C18(H18), C13(H13), C15(H15)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C36(H36A,H36B), C3(H3A,H3B), C37(H37A,H37B), C12(H12A,H12B),
 C32(H32A,H32B), C34(H34A,H34B), C40(H40A,H40B), C39(H39A,H39B), C19(H19A,H19B),
  C16(H16A,H16B), C17(H17A,H17B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C10(H10), C7(H7), C5(H5), C27(H27), C6(H6), C25(H25), C2(H2),
 C23(H23), C26(H26), C22(H22)
2.e X=CH2 refined with riding coordinates:
 C21(H21A,H21B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.990(8)
_cell_length_b                   10.421(4)
_cell_length_c                   13.701(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.295(5)
_cell_angle_gamma                90
_cell_volume                     3410.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    870
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.2
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7305
_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   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            100074
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_av_R_equivalents  0.2134
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7774
_reflns_number_gt                3699
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.1334P)²+7.2602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7774
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2918
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.74144(3) 0.50052(6) 0.68283(5) 0.0366(3) Uani 1 1 d . . . . .
O2 O 0.78764(18) 0.4240(4) 0.7896(3) 0.0443(11) Uani 1 1 d . . . . .
O1 O 0.67397(18) 0.5777(4) 0.7198(3) 0.0441(10) Uani 1 1 d . . . . .
N1 N 0.7293(2) 0.3424(5) 0.6017(4) 0.0360(11) Uani 1 1 d . . . . .
N2 N 0.7767(2) 0.6599(5) 0.6352(4) 0.0369(11) Uani 1 1 d . . . . .
C8 C 0.6860(2) 0.7726(6) 0.6308(4) 0.0361(13) Uani 1 1 d . . . . .
C31 C 0.6890(2) 0.3425(5) 0.5122(4) 0.0338(13) Uani 1 1 d . . . . .
C30 C 0.7565(2) 0.2384(6) 0.6267(4) 0.0357(14) Uani 1 1 d . . . . .
H30 H 0.749199 0.165865 0.585506 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7463(3) 0.7602(6) 0.6167(4) 0.0378(14) Uani 1 1 d . . . . .
H10 H 0.764063 0.833056 0.591714 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7975(2) 0.2211(6) 0.7122(4) 0.0362(13) Uani 1 1 d . . . . .
C29 C 0.8115(3) 0.3122(6) 0.7876(4) 0.0411(15) Uani 1 1 d . . . . .
C4 C 0.5964(3) 0.7116(6) 0.6859(5) 0.0408(15) Uani 1 1 d . . . . .
C7 C 0.6605(3) 0.8872(6) 0.5922(5) 0.0425(15) Uani 1 1 d . . . . .
H7 H 0.682303 0.946817 0.559539 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8385(2) 0.6662(6) 0.6262(5) 0.0407(15) Uani 1 1 d . . . . .
C35 C 0.6543(3) 0.4834(6) 0.3697(4) 0.0395(14) Uani 1 1 d . . . . .
H35 H 0.660836 0.565391 0.334545 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6542(3) 0.6843(6) 0.6799(4) 0.0371(14) Uani 1 1 d . . . . .
C5 C 0.5741(3) 0.8253(6) 0.6476(5) 0.0440(15) Uani 1 1 d . . . . .
H5 H 0.535781 0.843831 0.653316 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8573(2) 0.5345(6) 0.5933(5) 0.0409(15) Uani 1 1 d . . . . .
H20A H 0.839901 0.516235 0.526395 0.049 Uiso 1 1 calc R U . . .
H20B H 0.844908 0.467712 0.637934 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6976(3) 0.4686(6) 0.4574(5) 0.0444(16) Uani 1 1 d . . . . .
H36A H 0.694679 0.541837 0.502650 0.053 Uiso 1 1 calc R U . . .
H36B H 0.735643 0.469663 0.434701 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5606(3) 0.6149(6) 0.7332(5) 0.0460(16) Uani 1 1 d . . . . .
H3A H 0.575719 0.527769 0.723982 0.055 Uiso 1 1 calc R U . . .
H3B H 0.522105 0.617668 0.700196 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6941(3) 0.2305(6) 0.4430(5) 0.0435(15) Uani 1 1 d . . . . .
H37A H 0.687948 0.149011 0.477574 0.052 Uiso 1 1 calc R U . . .
H37B H 0.732220 0.228626 0.420866 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8238(3) 0.0995(6) 0.7190(5) 0.0448(16) Uani 1 1 d . . . . .
H27 H 0.813697 0.037017 0.670099 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8536(3) 0.2802(6) 0.8635(4) 0.0423(15) Uani 1 1 d . . . . .
C12 C 0.8562(3) 0.7677(6) 0.5553(5) 0.0477(17) Uani 1 1 d . . . . .
H12A H 0.843732 0.853552 0.575460 0.057 Uiso 1 1 calc R U . . .
H12B H 0.838636 0.749906 0.488436 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6297(3) 0.3427(6) 0.5470(5) 0.0430(15) Uani 1 1 d . . . . .
H32A H 0.626090 0.414787 0.593030 0.052 Uiso 1 1 calc R U . . .
H32B H 0.623327 0.261651 0.581888 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6063(3) 0.9131(6) 0.6009(5) 0.0477(16) Uani 1 1 d . . . . .
H6 H 0.590056 0.990747 0.575447 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5857(3) 0.3568(6) 0.4578(5) 0.0439(15) Uani 1 1 d . . . . .
H33 H 0.547316 0.357079 0.480635 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5960(3) 0.4839(6) 0.4052(5) 0.0407(15) Uani 1 1 d . . . . .
H34A H 0.567573 0.494815 0.348629 0.049 Uiso 1 1 calc R U . . .
H34B H 0.592490 0.556677 0.450647 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6595(3) 0.3680(7) 0.2998(5) 0.0463(16) Uani 1 1 d . . . . .
H40A H 0.631313 0.375878 0.242601 0.056 Uiso 1 1 calc R U . . .
H40B H 0.697110 0.367675 0.275644 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8792(3) 0.1622(6) 0.8655(5) 0.0468(16) Uani 1 1 d . . . . .
H25 H 0.908002 0.143314 0.915803 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5583(3) 0.6394(6) 0.8417(5) 0.0495(17) Uani 1 1 d . . . . .
H2 H 0.592527 0.638300 0.882511 0.059 Uiso 1 1 calc R U . . .
C38 C 0.6504(3) 0.2440(6) 0.3535(5) 0.0499(17) Uani 1 1 d . . . . .
H38 H 0.654052 0.169988 0.308061 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5917(3) 0.2431(7) 0.3892(5) 0.0504(17) Uani 1 1 d . . . . .
H39A H 0.563121 0.249039 0.332430 0.060 Uiso 1 1 calc R U . . .
H39B H 0.585699 0.161924 0.424231 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9396(3) 0.6331(6) 0.5229(5) 0.0495(17) Uani 1 1 d . . . . .
H19A H 0.922525 0.614681 0.455757 0.059 Uiso 1 1 calc R U . . .
H19B H 0.980805 0.631815 0.521948 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8685(3) 0.3794(7) 0.9425(5) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.842925 0.445003 0.956426 0.070 Uiso 1 1 calc R U . . .
C26 C 0.8635(3) 0.0690(7) 0.7940(5) 0.0500(17) Uani 1 1 d . . . . .
H26 H 0.880140 -0.013876 0.797485 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9216(3) 0.5312(7) 0.5940(5) 0.0491(17) Uani 1 1 d . . . . .
H18 H 0.933717 0.444440 0.573026 0.059 Uiso 1 1 calc R U . . .
O3 O 0.7429(4) 0.5887(9) 0.9195(6) 0.109(2) Uani 1 1 d G . . . .
H3C H 0.762054 0.519172 0.911752 0.164 Uiso 1 1 d G U . . .
H3D H 0.721509 0.596622 0.864977 0.164 Uiso 1 1 d G U . . .
C1 C 0.5121(3) 0.6621(8) 0.8827(6) 0.0578(19) Uani 1 1 d . . . . .
C16 C 0.8654(3) 0.6940(8) 0.7296(5) 0.0576(19) Uani 1 1 d . . . . .
H16A H 0.854040 0.627615 0.775411 0.069 Uiso 1 1 calc R U . . .
H16B H 0.852567 0.778412 0.751899 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9207(3) 0.7654(7) 0.5558(6) 0.0568(19) Uani 1 1 d . . . . .
H13 H 0.932383 0.831845 0.509210 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9296(3) 0.6946(9) 0.7296(6) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.947217 0.714414 0.796949 0.079 Uiso 1 1 calc R U . . .
C17 C 0.9481(3) 0.5601(9) 0.6982(5) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.989433 0.556852 0.699507 0.080 Uiso 1 1 calc R U . . .
H17B H 0.936181 0.494719 0.744371 0.080 Uiso 1 1 calc R U . . .
C14 C 0.9474(3) 0.7948(8) 0.6573(7) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.935805 0.881252 0.677567 0.085 Uiso 1 1 calc R U . . .
H14B H 0.988670 0.794380 0.657086 0.085 Uiso 1 1 calc R U . . .
C21 C 0.9467(4) 0.3544(8) 1.0742(6) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.926329 0.341480 1.129615 0.088 Uiso 1 1 calc R U . . .
H21B H 0.986502 0.354632 1.081747 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9224(6) 0.3705(12) 0.9950(10) 0.159(7) Uani 1 1 d . . . . .
H22 H 0.949533 0.381625 0.949471 0.191 Uiso 1 1 calc R U . . .
H1A H 0.513(3) 0.695(8) 0.948(7) 0.08(3) Uiso 1 1 d . . . . .
H1B H 0.470(3) 0.678(7) 0.844(5) 0.07(2) Uiso 1 1 d . . . . .


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 O2 1.925(4) . ?
Zn1 O1 1.917(4) . ?
Zn1 N1 1.994(5) . ?
Zn1 N2 2.000(5) . ?
O2 C29 1.300(7) . ?
O1 C9 1.307(7) . ?
N1 C31 1.490(7) . ?
N1 C30 1.294(7) . ?
N2 C10 1.287(7) . ?
N2 C11 1.501(8) . ?
C8 C10 1.482(8) . ?
C8 C7 1.421(8) . ?
C8 C9 1.406(8) . ?
C31 C36 1.537(8) . ?
C31 C37 1.515(8) . ?
C31 C32 1.540(8) . ?
C30 H30 0.9500 . ?
C30 C28 1.469(8) . ?
C10 H10 0.9500 . ?
C28 C29 1.420(9) . ?
C28 C27 1.415(8) . ?
C29 C24 1.422(9) . ?
C4 C9 1.425(9) . ?
C4 C5 1.383(9) . ?
C4 C3 1.509(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.346(9) . ?
C11 C20 1.526(8) . ?
C11 C12 1.523(9) . ?
C11 C16 1.529(9) . ?
C35 H35 1.0000 . ?
C35 C36 1.523(9) . ?
C35 C34 1.522(9) . ?
C35 C40 1.549(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.542(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.514(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.545(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(9) . ?
C24 C25 1.375(9) . ?
C24 C23 1.515(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.546(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.546(9) . ?
C6 H6 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.539(8) . ?
C33 C39 1.527(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C38 1.513(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.311(10) . ?
C38 H38 1.0000 . ?
C38 C39 1.532(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.531(10) . ?
C19 C13 1.532(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.422(13) . ?
C26 H26 0.9500 . ?
C18 H18 1.0000 . ?
C18 C17 1.538(10) . ?
O3 H3C 0.8702 . ?
O3 H3D 0.8698 . ?
C1 H1A 0.96(9) . ?
C1 H1B 1.11(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.540(10) . ?
C13 H13 1.0000 . ?
C13 C14 1.508(11) . ?
C15 H15 1.0000 . ?
C15 C17 1.543(12) . ?
C15 C14 1.528(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C21 C22 1.196(13) . ?
C22 H22 0.9500 . ?

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
O2 Zn1 N1 97.22(19) . . ?
O2 Zn1 N2 111.1(2) . . ?
O1 Zn1 O2 114.47(18) . . ?
O1 Zn1 N1 114.24(19) . . ?
O1 Zn1 N2 97.48(18) . . ?
N1 Zn1 N2 123.3(2) . . ?
C29 O2 Zn1 125.4(4) . . ?
C9 O1 Zn1 121.9(4) . . ?
C31 N1 Zn1 120.6(4) . . ?
C30 N1 Zn1 120.0(4) . . ?
C30 N1 C31 119.4(5) . . ?
C10 N2 Zn1 119.3(4) . . ?
C10 N2 C11 119.6(5) . . ?
C11 N2 Zn1 120.9(4) . . ?
C7 C8 C10 114.5(5) . . ?
C9 C8 C10 125.8(5) . . ?
C9 C8 C7 119.7(5) . . ?
N1 C31 C36 107.2(5) . . ?
N1 C31 C37 115.5(5) . . ?
N1 C31 C32 107.0(4) . . ?
C36 C31 C32 108.6(5) . . ?
C37 C31 C36 109.3(5) . . ?
C37 C31 C32 109.0(5) . . ?
N1 C30 H30 116.6 . . ?
N1 C30 C28 126.7(6) . . ?
C28 C30 H30 116.6 . . ?
N2 C10 C8 125.9(5) . . ?
N2 C10 H10 117.0 . . ?
C8 C10 H10 117.0 . . ?
C29 C28 C30 126.4(5) . . ?
C27 C28 C30 115.2(6) . . ?
C27 C28 C29 118.4(6) . . ?
O2 C29 C28 122.7(6) . . ?
O2 C29 C24 118.6(6) . . ?
C28 C29 C24 118.7(6) . . ?
C9 C4 C3 119.1(6) . . ?
C5 C4 C9 119.6(6) . . ?
C5 C4 C3 121.3(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
N2 C11 C20 107.8(5) . . ?
N2 C11 C12 114.7(5) . . ?
N2 C11 C16 105.6(5) . . ?
C20 C11 C16 109.5(6) . . ?
C12 C11 C20 109.2(5) . . ?
C12 C11 C16 109.9(6) . . ?
C36 C35 H35 109.9 . . ?
C36 C35 C40 108.7(5) . . ?
C34 C35 H35 109.9 . . ?
C34 C35 C36 109.2(5) . . ?
C34 C35 C40 109.2(5) . . ?
C40 C35 H35 109.9 . . ?
O1 C9 C8 124.3(5) . . ?
O1 C9 C4 117.6(5) . . ?
C8 C9 C4 118.1(5) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C11 C20 H20A 109.7 . . ?
C11 C20 H20B 109.7 . . ?
C11 C20 C18 109.9(5) . . ?
H20A C20 H20B 108.2 . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
C31 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 C31 111.0(5) . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C4 C3 C2 112.5(5) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C31 C37 H37A 109.7 . . ?
C31 C37 H37B 109.7 . . ?
C31 C37 C38 109.8(5) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C28 C27 H27 118.9 . . ?
C26 C27 C28 122.2(6) . . ?
C26 C27 H27 118.9 . . ?
C29 C24 C23 117.9(6) . . ?
C25 C24 C29 120.7(6) . . ?
C25 C24 C23 121.4(6) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 108.9(6) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 109.8(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C32 C33 H33 109.6 . . ?
C34 C33 C32 109.0(5) . . ?
C34 C33 H33 109.6 . . ?
C39 C33 C32 108.5(5) . . ?
C39 C33 H33 109.6 . . ?
C39 C33 C34 110.5(5) . . ?
C35 C34 C33 109.8(5) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C35 C40 H40A 109.7 . . ?
C35 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C38 C40 C35 109.8(5) . . ?
C38 C40 H40A 109.7 . . ?
C38 C40 H40B 109.7 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(6) . . ?
C26 C25 H25 119.5 . . ?
C3 C2 H2 118.0 . . ?
C1 C2 C3 124.1(7) . . ?
C1 C2 H2 118.0 . . ?
C37 C38 H38 109.3 . . ?
C40 C38 C37 110.2(6) . . ?
C40 C38 H38 109.3 . . ?
C40 C38 C39 109.8(5) . . ?
C39 C38 C37 108.8(6) . . ?
C39 C38 H38 109.3 . . ?
C33 C39 C38 109.5(5) . . ?
C33 C39 H39A 109.8 . . ?
C33 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
H19A C19 H19B 108.3 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C13 109.1(6) . . ?
C13 C19 H19A 109.9 . . ?
C13 C19 H19B 109.9 . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.4(7) . . ?
C22 C23 H23 121.3 . . ?
C27 C26 C25 118.9(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C20 C18 H18 109.7 . . ?
C19 C18 C20 108.8(5) . . ?
C19 C18 H18 109.7 . . ?
C19 C18 C17 109.7(6) . . ?
C17 C18 C20 109.3(5) . . ?
C17 C18 H18 109.7 . . ?
H3C O3 H3D 104.5 . . ?
C2 C1 H1A 121(5) . . ?
C2 C1 H1B 126(4) . . ?
H1A C1 H1B 110(6) . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C11 C16 C15 109.8(6) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C12 C13 H13 109.1 . . ?
C19 C13 C12 109.7(5) . . ?
C19 C13 H13 109.1 . . ?
C14 C13 C12 110.0(6) . . ?
C14 C13 C19 110.0(7) . . ?
C14 C13 H13 109.1 . . ?
C16 C15 H15 109.7 . . ?
C16 C15 C17 108.0(6) . . ?
C17 C15 H15 109.7 . . ?
C14 C15 C16 109.9(7) . . ?
C14 C15 H15 109.7 . . ?
C14 C15 C17 109.6(6) . . ?
C18 C17 C15 109.4(6) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C15 C17 H17A 109.8 . . ?
C15 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C13 C14 C15 109.8(6) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
H21A C21 H21B 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 H21B 120.0 . . ?
C23 C22 H22 107.8 . . ?
C21 C22 C23 144.4(17) . . ?
C21 C22 H22 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C29 C28 -12.8(8) . . . . ?
Zn1 O2 C29 C24 166.8(4) . . . . ?
Zn1 O1 C9 C8 -20.0(8) . . . . ?
Zn1 O1 C9 C4 159.3(4) . . . . ?
Zn1 N1 C31 C36 42.7(6) . . . . ?
Zn1 N1 C31 C37 164.8(4) . . . . ?
Zn1 N1 C31 C32 -73.7(5) . . . . ?
Zn1 N1 C30 C28 0.1(8) . . . . ?
Zn1 N2 C10 C8 2.5(8) . . . . ?
Zn1 N2 C11 C20 35.8(6) . . . . ?
Zn1 N2 C11 C12 157.7(4) . . . . ?
Zn1 N2 C11 C16 -81.1(6) . . . . ?
O2 C29 C24 C25 178.8(6) . . . . ?
O2 C29 C24 C23 -0.4(9) . . . . ?
N1 C31 C36 C35 -174.5(5) . . . . ?
N1 C31 C37 C38 -179.4(5) . . . . ?
N1 C31 C32 C33 174.3(5) . . . . ?
N1 C30 C28 C29 5.5(10) . . . . ?
N1 C30 C28 C27 -176.1(6) . . . . ?
N2 C11 C20 C18 -173.7(5) . . . . ?
N2 C11 C12 C13 178.5(5) . . . . ?
N2 C11 C16 C15 176.7(6) . . . . ?
C8 C7 C6 C5 -0.8(10) . . . . ?
C31 N1 C30 C28 -179.9(5) . . . . ?
C31 C37 C38 C40 59.6(7) . . . . ?
C31 C37 C38 C39 -60.8(7) . . . . ?
C31 C32 C33 C34 -59.9(7) . . . . ?
C31 C32 C33 C39 60.4(7) . . . . ?
C30 N1 C31 C36 -137.4(5) . . . . ?
C30 N1 C31 C37 -15.3(7) . . . . ?
C30 N1 C31 C32 106.2(6) . . . . ?
C30 C28 C29 O2 1.4(10) . . . . ?
C30 C28 C29 C24 -178.1(6) . . . . ?
C30 C28 C27 C26 179.3(6) . . . . ?
C10 N2 C11 C20 -147.6(6) . . . . ?
C10 N2 C11 C12 -25.7(8) . . . . ?
C10 N2 C11 C16 95.4(7) . . . . ?
C10 C8 C7 C6 -178.8(6) . . . . ?
C10 C8 C9 O1 -0.3(9) . . . . ?
C10 C8 C9 C4 -179.6(6) . . . . ?
C28 C29 C24 C25 -1.7(9) . . . . ?
C28 C29 C24 C23 179.1(6) . . . . ?
C28 C27 C26 C25 -1.1(10) . . . . ?
C29 C28 C27 C26 -2.2(9) . . . . ?
C29 C24 C25 C26 -1.7(10) . . . . ?
C29 C24 C23 C22 -156.8(11) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C4 C3 C2 C1 120.4(8) . . . . ?
C7 C8 C10 N2 -171.8(6) . . . . ?
C7 C8 C9 O1 -178.4(6) . . . . ?
C7 C8 C9 C4 2.3(8) . . . . ?
C11 N2 C10 C8 -174.1(5) . . . . ?
C11 C20 C18 C19 -60.6(7) . . . . ?
C11 C20 C18 C17 59.2(8) . . . . ?
C11 C12 C13 C19 60.5(7) . . . . ?
C11 C12 C13 C14 -60.6(8) . . . . ?
C11 C16 C15 C17 -61.5(9) . . . . ?
C11 C16 C15 C14 58.1(8) . . . . ?
C35 C40 C38 C37 -59.4(7) . . . . ?
C35 C40 C38 C39 60.5(7) . . . . ?
C9 C8 C10 N2 10.0(10) . . . . ?
C9 C8 C7 C6 -0.5(9) . . . . ?
C9 C4 C5 C6 1.6(9) . . . . ?
C9 C4 C3 C2 91.9(7) . . . . ?
C5 C4 C9 O1 177.8(5) . . . . ?
C5 C4 C9 C8 -2.8(9) . . . . ?
C5 C4 C3 C2 -88.6(7) . . . . ?
C20 C11 C12 C13 -60.3(7) . . . . ?
C20 C11 C16 C15 60.9(8) . . . . ?
C20 C18 C17 C15 -60.3(8) . . . . ?
C36 C31 C37 C38 -58.4(7) . . . . ?
C36 C31 C32 C33 58.8(6) . . . . ?
C36 C35 C34 C33 -60.2(7) . . . . ?
C36 C35 C40 C38 58.9(7) . . . . ?
C3 C4 C9 O1 -2.7(8) . . . . ?
C3 C4 C9 C8 176.6(5) . . . . ?
C3 C4 C5 C6 -177.8(6) . . . . ?
C37 C31 C36 C35 59.6(7) . . . . ?
C37 C31 C32 C33 -60.2(7) . . . . ?
C37 C38 C39 C33 61.2(7) . . . . ?
C27 C28 C29 O2 -176.9(6) . . . . ?
C27 C28 C29 C24 3.6(9) . . . . ?
C24 C25 C26 C27 3.1(10) . . . . ?
C24 C23 C22 C21 -117.9(16) . . . . ?
C12 C11 C20 C18 61.0(7) . . . . ?
C12 C11 C16 C15 -59.1(8) . . . . ?
C12 C13 C14 C15 60.1(8) . . . . ?
C32 C31 C36 C35 -59.2(6) . . . . ?
C32 C31 C37 C38 60.2(7) . . . . ?
C32 C33 C34 C35 60.5(6) . . . . ?
C32 C33 C39 C38 -61.0(7) . . . . ?
C34 C35 C36 C31 60.0(7) . . . . ?
C34 C35 C40 C38 -60.2(7) . . . . ?
C34 C33 C39 C38 58.4(7) . . . . ?
C40 C35 C36 C31 -59.0(6) . . . . ?
C40 C35 C34 C33 58.5(6) . . . . ?
C40 C38 C39 C33 -59.5(7) . . . . ?
C25 C24 C23 C22 24.0(13) . . . . ?
C39 C33 C34 C35 -58.6(7) . . . . ?
C19 C18 C17 C15 58.9(8) . . . . ?
C19 C13 C14 C15 -60.8(7) . . . . ?
C23 C24 C25 C26 177.5(6) . . . . ?
C18 C19 C13 C12 -60.5(8) . . . . ?
C18 C19 C13 C14 60.6(7) . . . . ?
C16 C11 C20 C18 -59.3(7) . . . . ?
C16 C11 C12 C13 59.7(7) . . . . ?
C16 C15 C17 C18 61.2(8) . . . . ?
C16 C15 C14 C13 -58.9(8) . . . . ?
C13 C19 C18 C20 60.0(7) . . . . ?
C13 C19 C18 C17 -59.5(7) . . . . ?
C17 C15 C14 C13 59.7(8) . . . . ?
C14 C15 C17 C18 -58.6(8) . . . . ?

_vrf_PLAT973_mo_hlzn2_aliyaajaz_100k_1362021_full_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Zn1       2.51 eA-3  
RESPONSE: The refinement is well converged. The data was collected at room temperature,
the crystals were not of very good quality. Residual on metal is not unusual. 
Metal atom type is well established from the input."
;
# end Validation Reply Form
