# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_p190510d3
_database_code_depnum_ccdc_archive 'CCDC 2082121'
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C36 H22 N4)'
_chemical_formula_sum            'C14.40 H0.20 N1.60'
_chemical_formula_weight         195.56
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.94142(19)
_cell_length_b                   10.9293(5)
_cell_length_c                   26.6699(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.916(5)
_cell_angle_gamma                90
_cell_volume                     1148.22(10)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.4530
_cell_measurement_theta_min      3.8070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             489
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.755
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4366
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.755
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  43.00   1.00   18.14    --   18.47 -37.00  60.00   95
  2  ω     17.00  54.00   1.00   18.14    --   18.47 -99.00   0.00   37
  3  ω     35.00  68.00   1.00   18.14    --   18.47 178.00-120.00   33
  4  ω     35.00  93.00   1.00   18.14    --   18.47-178.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0753917000
_diffrn_orient_matrix_UB_12      0.0530093000
_diffrn_orient_matrix_UB_13      0.0109147000
_diffrn_orient_matrix_UB_21      0.0463162000
_diffrn_orient_matrix_UB_22      -0.0341591000
_diffrn_orient_matrix_UB_23      0.0217964000
_diffrn_orient_matrix_UB_31      0.1567537000
_diffrn_orient_matrix_UB_32      -0.0154402000
_diffrn_orient_matrix_UB_33      -0.0106677000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2437
_reflns_number_total             3050
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.03 and sigma
for terminal atoms of 0.089 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C20(H20), C15(H15), C34(H34), C12(H12), C16(H16),
 C17(H17), C18(H18), C13(H13), C11(H11), C6AA(H6AA), C7AA(H7AA), C3BA(H3BA),
 C4BA(H4BA), C0AA(H0AA), C2AA(H2AA), C3AA(H3AA), C4AA(H4AA), C5BA(H5BA),
 C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C32 C 0.2901(6) 0.2936(2) 0.00985(9) 0.0133(6) Uani 1 1 d . U . . .
H32 H 0.4002 0.2196 0.0048 0.016 Uiso 1 1 calc R U . . .
C35 C -0.1266(6) 0.6945(2) 0.08171(8) 0.0117(6) Uani 1 1 d . U . . .
C14 C -0.2214(6) 0.8237(2) 0.09216(9) 0.0135(6) Uani 1 1 d . U . . .
C31 C 0.2797(6) 0.3380(2) 0.05634(9) 0.0138(6) Uani 1 1 d . U . . .
H31 H 0.3772 0.2932 0.0827 0.017 Uiso 1 1 calc R U . . .
N1AA N 0.3236(5) 0.2925(2) 0.25002(8) 0.0208(5) Uani 1 1 d . U . . .
C30 C 0.1211(6) 0.4538(2) 0.06677(9) 0.0121(6) Uani 1 1 d . U . . .
C29 C -0.0039(6) 0.5243(2) 0.02465(9) 0.0116(6) Uani 1 1 d . U . . .
N0AA N -0.3681(5) 1.0713(2) 0.11438(8) 0.0192(5) Uani 1 1 d . U . . .
C19 C 0.1861(6) 0.4274(2) 0.16124(9) 0.0136(6) Uani 1 1 d . U . . .
C20 C 0.3743(6) 0.4775(2) 0.20140(9) 0.0160(6) Uani 1 1 d . U . . .
H20 H 0.4569 0.5570 0.1997 0.019 Uiso 1 1 calc R U . . .
C15 C -0.1111(6) 0.9201(2) 0.06244(9) 0.0160(6) Uani 1 1 d . U . . .
H15 H 0.0158 0.9041 0.0344 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1377(6) 0.3557(2) -0.03288(9) 0.0127(6) Uani 1 1 d . U . . .
C34 C -0.0159(6) 0.6208(2) 0.12177(9) 0.0127(6) Uani 1 1 d . U . . .
H34 H -0.0179 0.6529 0.1540 0.015 Uiso 1 1 calc R U . . .
C33 C 0.0970(6) 0.5015(2) 0.11549(9) 0.0134(6) Uani 1 1 d . U . . .
C12 C -0.4705(6) 0.9785(2) 0.14339(10) 0.0178(6) Uani 1 1 d . U . . .
H12 H -0.5952 0.9975 0.1714 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4363(6) 0.4068(2) 0.24375(9) 0.0196(6) Uani 1 1 d . U . . .
H16 H 0.5662 0.4413 0.2698 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1392(7) 0.2470(2) 0.21155(9) 0.0196(6) Uani 1 1 d . U . . .
H17 H 0.0524 0.1684 0.2149 0.024 Uiso 1 1 calc R U . . .
C18 C 0.0680(6) 0.3085(2) 0.16696(9) 0.0158(6) Uani 1 1 d . U . . .
H18 H -0.0574 0.2707 0.1412 0.019 Uiso 1 1 calc R U . . .
C13 C -0.4010(6) 0.8557(2) 0.13407(9) 0.0150(6) Uani 1 1 d . U . . .
H13 H -0.4747 0.7955 0.1558 0.018 Uiso 1 1 calc R U . . .
C11 C -0.1910(6) 1.0394(2) 0.07480(9) 0.0173(6) Uani 1 1 d . U . . .
H11 H -0.1159 1.1014 0.0541 0.021 Uiso 1 1 calc R U . . .
N4 N 0.1763(6) -0.2075(2) 0.24967(8) 0.0220(5) Uani 1 1 d . U . . .
C5AA C 0.3147(6) -0.0718(2) 0.33884(9) 0.0139(6) Uani 1 1 d . U . . .
C6AA C 0.7893(6) 0.2069(2) 0.50955(9) 0.0142(6) Uani 1 1 d . U . . .
H6AA H 0.8964 0.2815 0.5045 0.017 Uiso 1 1 calc R U . . .
C7AA C 0.7808(6) 0.1612(2) 0.55654(9) 0.0131(6) Uani 1 1 d . U . . .
H7AA H 0.8800 0.2054 0.5830 0.016 Uiso 1 1 calc R U . . .
C8AA C 0.6384(6) 0.1440(2) 0.46735(9) 0.0122(6) Uani 1 1 d . U . . .
C9AA C 0.6279(6) 0.1944(2) 0.41807(9) 0.0131(6) Uani 1 1 d . U . . .
C0BA C 0.4017(6) 0.0016(2) 0.38432(9) 0.0126(6) Uani 1 1 d . U . . .
N3 N 0.8697(5) 0.5711(2) 0.38547(8) 0.0182(5) Uani 1 1 d . U . . .
C1BA C 0.5045(5) 0.0245(2) 0.47492(8) 0.0116(6) Uani 1 1 d . U . . .
C2BA C 0.7190(6) 0.3239(2) 0.40793(9) 0.0130(6) Uani 1 1 d . U . . .
C3BA C 0.4323(6) -0.1917(2) 0.33265(9) 0.0158(6) Uani 1 1 d . U . . .
H3BA H 0.5585 -0.2296 0.3583 0.019 Uiso 1 1 calc R U . . .
C4BA C 0.5157(6) 0.1213(2) 0.37834(9) 0.0133(6) Uani 1 1 d . U . . .
H4BA H 0.5167 0.1537 0.3461 0.016 Uiso 1 1 calc R U . . .
C1AA C 0.3785(6) -0.0457(2) 0.43345(9) 0.0127(6) Uani 1 1 d . U . . .
C0AA C 0.6899(6) 0.5399(2) 0.42534(10) 0.0178(6) Uani 1 1 d . U . . .
H0AA H 0.6123 0.6020 0.4459 0.021 Uiso 1 1 calc R U . . .
C2AA C 0.1259(6) -0.0228(2) 0.29828(9) 0.0154(6) Uani 1 1 d . U . . .
H2AA H 0.0431 0.0568 0.2998 0.019 Uiso 1 1 calc R U . . .
C3AA C 0.0633(6) -0.0927(2) 0.25621(9) 0.0201(6) Uani 1 1 d . U . . .
H3AA H -0.0672 -0.0580 0.2302 0.024 Uiso 1 1 calc R U . . .
C4AA C 0.9012(6) 0.3558(2) 0.36583(9) 0.0158(6) Uani 1 1 d . U . . .
H4AA H 0.9756 0.2958 0.3440 0.019 Uiso 1 1 calc R U . . .
C5BA C 0.6139(6) 0.4198(2) 0.43749(9) 0.0153(6) Uani 1 1 d . U . . .
H5BA H 0.4906 0.4036 0.4659 0.018 Uiso 1 1 calc R U . . .
C39 C 0.9693(6) 0.4786(2) 0.35708(10) 0.0176(6) Uani 1 1 d . U . . .
H39 H 1.0945 0.4976 0.3292 0.021 Uiso 1 1 calc R U . . .
C40 C 0.3615(7) -0.2530(2) 0.28890(9) 0.0209(6) Uani 1 1 d . U . . .
H40 H 0.4473 -0.3318 0.2859 0.025 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
C32 H32 0.9300 . ?
C32 C31 1.333(3) . ?
C32 C28 1.440(3) . ?
C35 C14 1.489(3) . ?
C35 C28 1.413(4) 2_565 ?
C35 C34 1.396(3) . ?
C14 C15 1.397(3) . ?
C14 C13 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.443(3) . ?
N1AA C16 1.338(3) . ?
N1AA C17 1.334(4) . ?
C30 C29 1.436(3) . ?
C30 C33 1.406(4) . ?
C29 C29 1.420(5) 2_565 ?
C29 C28 1.433(3) 2_565 ?
N0AA C12 1.345(3) . ?
N0AA C11 1.331(3) . ?
C19 C20 1.394(4) . ?
C19 C33 1.496(3) . ?
C19 C18 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C11 1.383(3) . ?
C28 C35 1.413(4) 2_565 ?
C28 C29 1.433(3) 2_565 ?
C34 H34 0.9300 . ?
C34 C33 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
N4 C3AA 1.345(3) . ?
N4 C40 1.350(3) . ?
C5AA C0BA 1.485(4) . ?
C5AA C3BA 1.401(3) . ?
C5AA C2AA 1.399(3) . ?
C6AA H6AA 0.9300 . ?
C6AA C7AA 1.350(3) . ?
C6AA C8AA 1.431(4) . ?
C7AA H7AA 0.9300 . ?
C7AA C1AA 1.439(3) 2_656 ?
C8AA C9AA 1.424(3) . ?
C8AA C1BA 1.426(3) . ?
C9AA C2BA 1.487(3) . ?
C9AA C4BA 1.388(4) . ?
C0BA C4BA 1.394(3) . ?
C0BA C1AA 1.415(3) . ?
N3 C0AA 1.341(3) . ?
N3 C39 1.330(3) . ?
C1BA C1BA 1.443(4) 2_656 ?
C1BA C1AA 1.422(4) . ?
C2BA C4AA 1.397(3) . ?
C2BA C5BA 1.383(4) . ?
C3BA H3BA 0.9300 . ?
C3BA C40 1.366(4) . ?
C4BA H4BA 0.9300 . ?
C1AA C7AA 1.439(3) 2_656 ?
C0AA H0AA 0.9300 . ?
C0AA C5BA 1.387(3) . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.373(4) . ?
C3AA H3AA 0.9300 . ?
C4AA H4AA 0.9300 . ?
C4AA C39 1.390(3) . ?
C5BA H5BA 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 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
C31 C32 H32 118.7 . . ?
C31 C32 C28 122.6(2) . . ?
C28 C32 H32 118.7 . . ?
C28 C35 C14 122.74(19) 2_565 . ?
C34 C35 C14 118.5(2) . . ?
C34 C35 C28 118.7(2) . 2_565 ?
C15 C14 C35 121.6(2) . . ?
C13 C14 C35 121.8(2) . . ?
C13 C14 C15 116.3(2) . . ?
C32 C31 H31 119.1 . . ?
C32 C31 C30 121.7(2) . . ?
C30 C31 H31 119.1 . . ?
C17 N1AA C16 115.3(2) . . ?
C29 C30 C31 117.4(2) . . ?
C33 C30 C31 123.1(2) . . ?
C33 C30 C29 119.5(2) . . ?
C29 C29 C30 120.4(3) 2_565 . ?
C29 C29 C28 120.3(3) 2_565 2_565 ?
C28 C29 C30 119.3(2) 2_565 . ?
C11 N0AA C12 115.7(2) . . ?
C20 C19 C33 121.2(2) . . ?
C18 C19 C20 117.0(2) . . ?
C18 C19 C33 121.7(2) . . ?
C19 C20 H20 120.6 . . ?
C16 C20 C19 118.9(2) . . ?
C16 C20 H20 120.6 . . ?
C14 C15 H15 120.1 . . ?
C11 C15 C14 119.9(2) . . ?
C11 C15 H15 120.1 . . ?
C35 C28 C32 123.1(2) 2_565 . ?
C35 C28 C29 119.8(2) 2_565 2_565 ?
C29 C28 C32 117.1(2) 2_565 . ?
C35 C34 H34 118.6 . . ?
C33 C34 C35 122.9(2) . . ?
C33 C34 H34 118.6 . . ?
C30 C33 C19 122.1(2) . . ?
C34 C33 C30 119.4(2) . . ?
C34 C33 C19 118.5(2) . . ?
N0AA C12 H12 118.0 . . ?
N0AA C12 C13 123.9(3) . . ?
C13 C12 H12 118.0 . . ?
N1AA C16 C20 125.0(2) . . ?
N1AA C16 H16 117.5 . . ?
C20 C16 H16 117.5 . . ?
N1AA C17 H17 117.7 . . ?
N1AA C17 C18 124.6(2) . . ?
C18 C17 H17 117.7 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 120.4 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N0AA C11 C15 124.4(2) . . ?
N0AA C11 H11 117.8 . . ?
C15 C11 H11 117.8 . . ?
C3AA N4 C40 114.6(2) . . ?
C3BA C5AA C0BA 122.2(2) . . ?
C2AA C5AA C0BA 121.8(2) . . ?
C2AA C5AA C3BA 115.9(2) . . ?
C7AA C6AA H6AA 119.0 . . ?
C7AA C6AA C8AA 122.0(2) . . ?
C8AA C6AA H6AA 119.0 . . ?
C6AA C7AA H7AA 119.3 . . ?
C6AA C7AA C1AA 121.4(2) . 2_656 ?
C1AA C7AA H7AA 119.3 2_656 . ?
C9AA C8AA C6AA 122.6(2) . . ?
C9AA C8AA C1BA 119.0(2) . . ?
C1BA C8AA C6AA 118.34(19) . . ?
C8AA C9AA C2BA 122.4(2) . . ?
C4BA C9AA C8AA 118.7(2) . . ?
C4BA C9AA C2BA 118.81(19) . . ?
C4BA C0BA C5AA 118.70(19) . . ?
C4BA C0BA C1AA 118.7(2) . . ?
C1AA C0BA C5AA 122.6(2) . . ?
C39 N3 C0AA 115.6(2) . . ?
C8AA C1BA C1BA 119.5(3) . 2_656 ?
C1AA C1BA C8AA 120.4(2) . . ?
C1AA C1BA C1BA 120.1(3) . 2_656 ?
C4AA C2BA C9AA 121.1(2) . . ?
C5BA C2BA C9AA 122.6(2) . . ?
C5BA C2BA C4AA 116.2(2) . . ?
C5AA C3BA H3BA 120.0 . . ?
C40 C3BA C5AA 120.0(2) . . ?
C40 C3BA H3BA 120.0 . . ?
C9AA C4BA C0BA 123.3(2) . . ?
C9AA C4BA H4BA 118.4 . . ?
C0BA C4BA H4BA 118.4 . . ?
C0BA C1AA C7AA 122.3(2) . 2_656 ?
C0BA C1AA C1BA 119.4(2) . . ?
C1BA C1AA C7AA 118.2(2) . 2_656 ?
N3 C0AA H0AA 118.3 . . ?
N3 C0AA C5BA 123.3(3) . . ?
C5BA C0AA H0AA 118.3 . . ?
C5AA C2AA H2AA 120.2 . . ?
C3AA C2AA C5AA 119.7(2) . . ?
C3AA C2AA H2AA 120.2 . . ?
N4 C3AA C2AA 125.0(2) . . ?
N4 C3AA H3AA 117.5 . . ?
C2AA C3AA H3AA 117.5 . . ?
C2BA C4AA H4AA 120.6 . . ?
C39 C4AA C2BA 118.9(2) . . ?
C39 C4AA H4AA 120.6 . . ?
C2BA C5BA C0AA 120.8(2) . . ?
C2BA C5BA H5BA 119.6 . . ?
C0AA C5BA H5BA 119.6 . . ?
N3 C39 C4AA 125.2(2) . . ?
N3 C39 H39 117.4 . . ?
C4AA C39 H39 117.4 . . ?
N4 C40 C3BA 124.8(2) . . ?
N4 C40 H40 117.6 . . ?
C3BA C40 H40 117.6 . . ?

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
C32 C31 C30 C29 -4.5(3) . . . . ?
C32 C31 C30 C33 178.1(2) . . . . ?
C35 C14 C15 C11 -176.9(2) . . . . ?
C35 C14 C13 C12 177.1(2) . . . . ?
C35 C34 C33 C30 3.8(4) . . . . ?
C35 C34 C33 C19 -175.6(2) . . . . ?
C14 C35 C34 C33 -176.1(2) . . . . ?
C14 C15 C11 N0AA 0.7(4) . . . . ?
C31 C32 C28 C35 -175.4(2) . . . 2_565 ?
C31 C32 C28 C29 6.8(3) . . . 2_565 ?
C31 C30 C29 C29 5.4(4) . . . 2_565 ?
C31 C30 C29 C28 -174.9(2) . . . 2_565 ?
C31 C30 C33 C19 -9.6(4) . . . . ?
C31 C30 C33 C34 171.0(2) . . . . ?
N1AA C17 C18 C19 -1.7(4) . . . . ?
C29 C30 C33 C19 173.0(2) . . . . ?
C29 C30 C33 C34 -6.4(3) . . . . ?
N0AA C12 C13 C14 -1.2(4) . . . . ?
C19 C20 C16 N1AA -1.3(4) . . . . ?
C20 C19 C33 C30 136.9(3) . . . . ?
C20 C19 C33 C34 -43.7(3) . . . . ?
C20 C19 C18 C17 0.5(4) . . . . ?
C15 C14 C13 C12 2.0(3) . . . . ?
C28 C32 C31 C30 -1.6(4) . . . . ?
C28 C35 C14 C15 -44.3(3) 2_565 . . . ?
C28 C35 C14 C13 140.9(2) 2_565 . . . ?
C28 C35 C34 C33 2.7(3) 2_565 . . . ?
C34 C35 C14 C15 134.5(2) . . . . ?
C34 C35 C14 C13 -40.4(3) . . . . ?
C33 C30 C29 C29 -177.1(3) . . . 2_565 ?
C33 C30 C29 C28 2.7(3) . . . 2_565 ?
C33 C19 C20 C16 177.0(2) . . . . ?
C33 C19 C18 C17 -175.7(2) . . . . ?
C12 N0AA C11 C15 0.2(4) . . . . ?
C16 N1AA C17 C18 1.4(4) . . . . ?
C17 N1AA C16 C20 0.1(4) . . . . ?
C18 C19 C20 C16 0.9(4) . . . . ?
C18 C19 C33 C30 -47.1(3) . . . . ?
C18 C19 C33 C34 132.3(2) . . . . ?
C13 C14 C15 C11 -1.8(3) . . . . ?
C11 N0AA C12 C13 0.1(4) . . . . ?
C5AA C0BA C4BA C9AA -175.0(2) . . . . ?
C5AA C0BA C1AA C7AA -10.0(4) . . . 2_656 ?
C5AA C0BA C1AA C1BA 172.4(2) . . . . ?
C5AA C3BA C40 N4 -1.2(4) . . . . ?
C5AA C2AA C3AA N4 -1.4(4) . . . . ?
C6AA C8AA C9AA C2BA -10.6(3) . . . . ?
C6AA C8AA C9AA C4BA 172.0(2) . . . . ?
C6AA C8AA C1BA C1BA 5.8(4) . . . 2_656 ?
C6AA C8AA C1BA C1AA -174.6(2) . . . . ?
C7AA C6AA C8AA C9AA 176.2(2) . . . . ?
C7AA C6AA C8AA C1BA -6.1(4) . . . . ?
C8AA C6AA C7AA C1AA 0.6(4) . . . 2_656 ?
C8AA C9AA C2BA C4AA 140.9(2) . . . . ?
C8AA C9AA C2BA C5BA -42.8(3) . . . . ?
C8AA C9AA C4BA C0BA 2.2(3) . . . . ?
C8AA C1BA C1AA C7AA -174.7(2) . . . 2_656 ?
C8AA C1BA C1AA C0BA 3.0(3) . . . . ?
C9AA C8AA C1BA C1BA -176.3(2) . . . 2_656 ?
C9AA C8AA C1BA C1AA 3.2(3) . . . . ?
C9AA C2BA C4AA C39 177.7(2) . . . . ?
C9AA C2BA C5BA C0AA -176.8(2) . . . . ?
C0BA C5AA C3BA C40 -176.2(2) . . . . ?
C0BA C5AA C2AA C3AA 177.4(2) . . . . ?
N3 C0AA C5BA C2BA -0.8(4) . . . . ?
C1BA C8AA C9AA C2BA 171.7(2) . . . . ?
C1BA C8AA C9AA C4BA -5.7(3) . . . . ?
C1BA C1BA C1AA C7AA 4.9(4) 2_656 . . 2_656 ?
C1BA C1BA C1AA C0BA -177.5(2) 2_656 . . . ?
C2BA C9AA C4BA C0BA -175.3(2) . . . . ?
C2BA C4AA C39 N3 -1.1(3) . . . . ?
C3BA C5AA C0BA C4BA 132.2(2) . . . . ?
C3BA C5AA C0BA C1AA -46.8(3) . . . . ?
C3BA C5AA C2AA C3AA 0.9(3) . . . . ?
C4BA C9AA C2BA C4AA -41.7(3) . . . . ?
C4BA C9AA C2BA C5BA 134.6(2) . . . . ?
C4BA C0BA C1AA C7AA 171.0(2) . . . 2_656 ?
C4BA C0BA C1AA C1BA -6.5(3) . . . . ?
C1AA C0BA C4BA C9AA 4.1(3) . . . . ?
C0AA N3 C39 C4AA 0.0(3) . . . . ?
C2AA C5AA C0BA C4BA -44.1(3) . . . . ?
C2AA C5AA C0BA C1AA 136.9(2) . . . . ?
C2AA C5AA C3BA C40 0.3(3) . . . . ?
C3AA N4 C40 C3BA 0.7(4) . . . . ?
C4AA C2BA C5BA C0AA -0.3(3) . . . . ?
C5BA C2BA C4AA C39 1.2(3) . . . . ?
C39 N3 C0AA C5BA 1.0(3) . . . . ?
C40 N4 C3AA C2AA 0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.587
####################################################################### 
# 
# 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_p190726c3_sq
_database_code_depnum_ccdc_archive 'CCDC 2082123'
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C18 H11 Cl2 N2 Zn'
_chemical_formula_sum            'C18 H11 Cl2 N2 Zn'
_chemical_formula_weight         391.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  N Zn'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.2221(7)
_cell_length_b                   12.6213(14)
_cell_length_c                   19.960(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.454(10)
_cell_angle_gamma                90
_cell_volume                     1816.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      27.1120
_cell_measurement_theta_min      3.7560
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      121(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  35.00   1.00   21.50    --   18.78 -77.00-150.00   35
  2  ω    -11.00  28.00   1.00   21.50    --   18.78  79.00 122.00   39
  3  ω    -22.00  49.00   1.00   21.50    --  -19.96  57.00-180.00   71
  4  ω    -46.00  32.00   1.00   21.50    --  -19.96  37.00  90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052689000
_diffrn_orient_matrix_UB_12      0.0510666000
_diffrn_orient_matrix_UB_13      -0.0146391000
_diffrn_orient_matrix_UB_21      -0.0632569000
_diffrn_orient_matrix_UB_22      -0.0159577000
_diffrn_orient_matrix_UB_23      -0.0265457000
_diffrn_orient_matrix_UB_31      -0.0750278000
_diffrn_orient_matrix_UB_32      0.0173992000
_diffrn_orient_matrix_UB_33      0.0186652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1372
_reflns_number_total             1685
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.362
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²+14.4045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.30485(13) 0.0000 0.27315(6) 0.0364(4) Uani 1 2 d S T P . .
Cl00 Cl 0.0049(3) 0.0000 0.29120(15) 0.0511(7) Uani 1 2 d S T P . .
Cl1 Cl 0.4151(3) 0.0000 0.17184(13) 0.0512(7) Uani 1 2 d S T P . .
N004 N 0.4195(7) 0.1306(4) 0.3198(3) 0.0362(12) Uani 1 1 d . . . . .
C005 C 0.8357(8) 0.4019(5) 0.4567(3) 0.0310(13) Uani 1 1 d . . . . .
C006 C 0.9148(11) 0.5000 0.4790(4) 0.0309(19) Uani 1 2 d S T P . .
C007 C 0.9228(8) 0.3062(5) 0.4787(3) 0.0336(14) Uani 1 1 d . . . . .
H007 H 0.8730 0.2419 0.4637 0.040 Uiso 1 1 calc R U . . .
C008 C 0.6709(8) 0.4038(5) 0.4144(3) 0.0308(13) Uani 1 1 d . . . . .
C009 C 0.5871(8) 0.3067(5) 0.3837(3) 0.0352(14) Uani 1 1 d . . . . .
C00A C 0.5990(8) 0.1538(5) 0.3132(3) 0.0376(15) Uani 1 1 d . . . . .
H00A H 0.6666 0.1109 0.2857 0.045 Uiso 1 1 calc R U . . .
C00B C 0.5892(12) 0.5000 0.3961(5) 0.036(2) Uani 1 2 d S T P . .
H00B H 0.4767 0.5000 0.3708 0.043 Uiso 1 2 calc R U P . .
C00C C 0.6868(8) 0.2371(5) 0.3447(3) 0.0389(15) Uani 1 1 d . . . . .
H00C H 0.8129 0.2479 0.3403 0.047 Uiso 1 1 calc R U . . .
C00D C 0.3223(9) 0.1975(6) 0.3552(4) 0.0443(17) Uani 1 1 d . . . . .
H00D H 0.1962 0.1846 0.3580 0.053 Uiso 1 1 calc R U . . .
C00E C 0.3985(9) 0.2860(6) 0.3886(4) 0.0441(17) Uani 1 1 d . . . . .
H00E H 0.3255 0.3300 0.4134 0.053 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
Zn01 Cl00 2.217(3) . ?
Zn01 Cl1 2.217(3) . ?
Zn01 N004 2.044(5) 6 ?
Zn01 N004 2.044(5) . ?
N004 C00A 1.344(8) . ?
N004 C00D 1.328(8) . ?
C005 C006 1.423(7) . ?
C005 C007 1.419(8) . ?
C005 C008 1.417(8) . ?
C006 C005 1.423(7) 6_565 ?
C006 C006 1.447(16) 5_766 ?
C007 C007 1.361(11) 2_756 ?
C007 H007 0.9300 . ?
C008 C009 1.484(8) . ?
C008 C00B 1.390(7) . ?
C009 C00C 1.401(9) . ?
C009 C00E 1.396(9) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.362(9) . ?
C00B C008 1.390(7) 6_565 ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00E 1.396(10) . ?
C00E H00E 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
Cl1 Zn01 Cl00 123.79(11) . . ?
N004 Zn01 Cl00 107.38(15) . . ?
N004 Zn01 Cl00 107.38(15) 6 . ?
N004 Zn01 Cl1 104.95(16) 6 . ?
N004 Zn01 Cl1 104.95(16) . . ?
N004 Zn01 N004 107.5(3) 6 . ?
C00A N004 Zn01 119.8(4) . . ?
C00D N004 Zn01 122.8(4) . . ?
C00D N004 C00A 117.3(6) . . ?
C007 C005 C006 118.8(5) . . ?
C008 C005 C006 118.6(5) . . ?
C008 C005 C007 122.6(5) . . ?
C005 C006 C005 120.9(7) . 6_565 ?
C005 C006 C006 119.5(4) 6_565 5_766 ?
C005 C006 C006 119.5(4) . 5_766 ?
C005 C007 H007 119.2 . . ?
C007 C007 C005 121.6(3) 2_756 . ?
C007 C007 H007 119.2 2_756 . ?
C005 C008 C009 122.7(5) . . ?
C00B C008 C005 120.0(6) . . ?
C00B C008 C009 117.2(5) . . ?
C00C C009 C008 122.5(6) . . ?
C00E C009 C008 120.1(6) . . ?
C00E C009 C00C 117.3(6) . . ?
N004 C00A H00A 118.4 . . ?
N004 C00A C00C 123.2(6) . . ?
C00C C00A H00A 118.4 . . ?
C008 C00B C008 121.8(7) 6_565 . ?
C008 C00B H00B 119.1 6_565 . ?
C008 C00B H00B 119.1 . . ?
C009 C00C H00C 120.0 . . ?
C00A C00C C009 120.0(6) . . ?
C00A C00C H00C 120.0 . . ?
N004 C00D H00D 118.1 . . ?
N004 C00D C00E 123.8(6) . . ?
C00E C00D H00D 118.1 . . ?
C009 C00E C00D 118.3(6) . . ?
C009 C00E H00E 120.8 . . ?
C00D C00E H00E 120.8 . . ?

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
Zn01 N004 C00A C00C -177.5(5) . . . . ?
Zn01 N004 C00D C00E 178.7(5) . . . . ?
N004 C00A C00C C009 -3.3(10) . . . . ?
N004 C00D C00E C009 1.1(11) . . . . ?
C005 C008 C009 C00C -54.6(9) . . . . ?
C005 C008 C009 C00E 130.4(7) . . . . ?
C005 C008 C00B C008 4.3(13) . . . 6_565 ?
C006 C005 C007 C007 1.2(12) . . . 2_756 ?
C006 C005 C008 C009 174.3(7) . . . . ?
C006 C005 C008 C00B -0.6(10) . . . . ?
C007 C005 C006 C005 178.1(5) . . . 6_565 ?
C007 C005 C006 C006 2.4(14) . . . 5_766 ?
C007 C005 C008 C009 -6.9(10) . . . . ?
C007 C005 C008 C00B 178.2(7) . . . . ?
C008 C005 C006 C005 -3.0(12) . . . 6_565 ?
C008 C005 C006 C006 -178.7(9) . . . 5_766 ?
C008 C005 C007 C007 -177.6(7) . . . 2_756 ?
C008 C009 C00C C00A -174.7(6) . . . . ?
C008 C009 C00E C00D 175.9(6) . . . . ?
C009 C008 C00B C008 -170.9(6) . . . 6_565 ?
C00A N004 C00D C00E -3.8(10) . . . . ?
C00B C008 C009 C00C 120.4(8) . . . . ?
C00B C008 C009 C00E -54.5(9) . . . . ?
C00C C009 C00E C00D 0.7(10) . . . . ?
C00D N004 C00A C00C 4.9(9) . . . . ?
C00E C009 C00C C00A 0.3(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.033 0.000 0.500 143 34 ' '
2 -0.033 0.500 0.000 143 34 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# 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_p190809f8_sqd
_database_code_depnum_ccdc_archive 'CCDC 2082122'
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.09(C114 H4 N12 O14 Zn4)'
_chemical_formula_sum            'C10 H0.36 N1.27 O1.45 Zn0.36'
_chemical_formula_weight         185.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2586(5)
_cell_length_b                   14.4889(6)
_cell_length_c                   15.5403(7)
_cell_angle_alpha                99.156(4)
_cell_angle_beta                 108.857(4)
_cell_angle_gamma                90.364(4)
_cell_volume                     2573.8(2)
_cell_formula_units_Z            11
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17706
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7101
_reflns_number_total             9163
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+2.3661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O007(H00A,H00B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.08406(4) 0.04696(3) 0.36743(3) 0.01650(14) Uani 1 1 d . . . . .
Zn02 Zn 0.54244(4) 0.12950(3) 0.46846(3) 0.01873(15) Uani 1 1 d . . . . .
O003 O 0.2161(2) 0.13531(19) 0.4770(2) 0.0221(6) Uani 1 1 d . . . . .
O004 O -0.1111(2) 0.04974(18) 0.53513(19) 0.0193(6) Uani 1 1 d . . . . .
O005 O 0.2316(2) -0.00211(19) 0.3409(2) 0.0215(6) Uani 1 1 d . . . . .
O006 O -0.0400(2) 0.08416(19) 0.42790(19) 0.0199(6) Uani 1 1 d . . . . .
O007 O 0.6623(2) 0.0514(2) 0.4331(2) 0.0236(6) Uani 1 1 d . . . . .
H00A H 0.7015 0.0840 0.4111 0.035 Uiso 1 1 d GR . . . .
H00B H 0.6281 0.0079 0.3884 0.035 Uiso 1 1 d GR . . . .
O008 O 0.4244(2) 0.0188(2) 0.3991(2) 0.0256(7) Uani 1 1 d . . . . .
O009 O 0.4057(2) 0.16972(19) 0.5166(2) 0.0231(6) Uani 1 1 d . . . . .
N00A N 0.6549(3) 0.2114(2) 0.5803(2) 0.0203(7) Uani 1 1 d . . . . .
N00B N 0.0202(3) 0.0564(2) -0.2619(2) 0.0208(8) Uani 1 1 d . . . . .
N00C N 0.9347(3) 0.8384(2) 0.7034(2) 0.0212(8) Uani 1 1 d . . . . .
N00D N 0.4925(3) 0.2052(2) 0.3599(2) 0.0210(8) Uani 1 1 d . . . . .
C00E C -0.0434(3) 0.0390(3) 0.4893(3) 0.0174(8) Uani 1 1 d . . . . .
C00F C 0.4124(3) 0.5931(3) 0.0737(3) 0.0191(9) Uani 1 1 d . . . . .
C00G C 0.7869(3) 0.3503(3) 0.7250(3) 0.0193(9) Uani 1 1 d . . . . .
C00H C 0.3128(3) 0.1223(3) 0.4701(3) 0.0189(9) Uani 1 1 d . . . . .
C00I C 0.3239(3) 0.0384(3) 0.3968(3) 0.0200(9) Uani 1 1 d . . . . .
C00J C 0.9036(3) 0.4246(3) 0.8915(3) 0.0154(8) Uani 1 1 d . . . . .
C00K C 0.3416(3) 0.5279(3) -0.0018(3) 0.0200(9) Uani 1 1 d . . . . .
C00L C 0.9725(3) 0.5025(3) 0.9527(3) 0.0146(8) Uani 1 1 d . . . . .
C00M C 0.8543(3) 0.4299(3) 0.7962(3) 0.0180(8) Uani 1 1 d . . . . .
C00N C 0.3152(3) 0.4346(3) 0.0104(3) 0.0191(9) Uani 1 1 d . . . . .
C00O C 0.9876(3) 0.5868(3) 0.9188(3) 0.0167(8) Uani 1 1 d . . . . .
N00P N 0.5925(4) 0.9154(3) 0.2813(3) 0.0351(10) Uani 1 1 d . . . . .
C00Q C 0.9182(4) 0.7668(3) 0.8285(3) 0.0233(9) Uani 1 1 d . . . . .
C00R C 0.9369(3) 0.6780(3) 0.7846(3) 0.0197(9) Uani 1 1 d . . . . .
C00S C 0.4636(4) 0.2031(3) 0.1994(3) 0.0261(10) Uani 1 1 d . . . . .
C00T C 0.2450(3) 0.3686(3) -0.0658(3) 0.0202(9) Uani 1 1 d . . . . .
C00U C 0.3632(4) 0.4092(3) 0.1001(3) 0.0223(9) Uani 1 1 d . . . . .
C00V C 0.3253(4) 0.6430(3) -0.1035(3) 0.0225(9) Uani 1 1 d . . . . .
C00W C 0.3966(3) 0.2811(3) 0.1996(3) 0.0223(9) Uani 1 1 d . . . . .
C00X C 0.2281(3) 0.2759(3) -0.0526(3) 0.0226(9) Uani 1 1 d . . . . .
C00Y C 0.4341(4) 0.6856(3) 0.0608(3) 0.0234(9) Uani 1 1 d . . . . .
C00Z C 0.2956(3) 0.5529(3) -0.0920(3) 0.0208(9) Uani 1 1 d . . . . .
C010 C 0.3437(4) 0.3152(3) 0.1091(3) 0.0216(9) Uani 1 1 d . . . . .
C011 C 0.9331(3) 0.5911(3) 0.8248(3) 0.0186(9) Uani 1 1 d . . . . .
C012 C 1.0627(3) 0.6630(3) 0.9819(3) 0.0202(9) Uani 1 1 d . . . . .
C013 C 0.2802(4) 0.2505(3) 0.0340(3) 0.0226(9) Uani 1 1 d . . . . .
C014 C 0.9183(4) 0.8438(3) 0.7854(3) 0.0257(10) Uani 1 1 d . . . . .
C015 C 0.9537(4) 0.6734(3) 0.7001(3) 0.0250(10) Uani 1 1 d . . . . .
C016 C 0.3793(4) 0.3193(3) 0.2809(3) 0.0237(9) Uani 1 1 d . . . . .
C017 C 0.2885(4) 0.6723(3) -0.1975(3) 0.0275(10) Uani 1 1 d . . . . .
C018 C 0.4274(4) 0.2804(3) 0.3594(3) 0.0274(10) Uani 1 1 d . . . . .
C019 C 1.1138(4) 0.6582(3) 1.0722(3) 0.0225(9) Uani 1 1 d . . . . .
C01A C 0.4939(4) 0.7636(3) 0.1383(3) 0.0255(10) Uani 1 1 d . . . . .
C01B C 0.5098(4) 0.1692(3) 0.2810(3) 0.0239(9) Uani 1 1 d . . . . .
C01C C 0.1561(4) 0.2011(3) -0.1285(3) 0.0212(9) Uani 1 1 d . . . . .
C01D C 0.3898(4) 0.7082(3) -0.0283(3) 0.0248(10) Uani 1 1 d . . . . .
C01E C 0.8698(3) 0.5127(3) 0.7645(3) 0.0195(9) Uani 1 1 d . . . . .
N01F N 0.2286(4) 0.7291(4) -0.3696(3) 0.0508(13) Uani 1 1 d . . . . .
C01G C 0.4564(4) 0.5647(3) 0.1633(3) 0.0241(9) Uani 1 1 d . . . . .
C01H C 0.6339(4) 0.2280(3) 0.6614(3) 0.0289(10) Uani 1 1 d . . . . .
C01I C 0.8122(4) 0.3282(3) 0.6424(3) 0.0298(10) Uani 1 1 d . . . . .
C01J C 0.7456(4) 0.2575(3) 0.5719(3) 0.0308(11) Uani 1 1 d . . . . .
C01K C 0.1985(4) 0.1124(3) -0.1416(3) 0.0326(11) Uani 1 1 d . . . . .
C01L C 0.9522(4) 0.7535(3) 0.6622(3) 0.0272(10) Uani 1 1 d . . . . .
C01M C 0.2192(4) 0.4866(3) -0.1653(3) 0.0270(10) Uani 1 1 d . . . . .
C01N C 0.1967(4) 0.3983(3) -0.1540(3) 0.0275(10) Uani 1 1 d . . . . .
C01O C 0.1288(4) 0.0421(3) -0.2072(3) 0.0317(11) Uani 1 1 d . . . . .
C01P C 0.4326(4) 0.4783(3) 0.1753(3) 0.0244(10) Uani 1 1 d . . . . .
C01Q C 0.3022(4) 0.6141(4) -0.2739(3) 0.0377(12) Uani 1 1 d . . . . .
C01R C -0.0181(4) 0.1422(3) -0.2497(3) 0.0318(11) Uani 1 1 d . . . . .
C01S C 0.6984(4) 0.2964(3) 0.7350(3) 0.0293(10) Uani 1 1 d . . . . .
C01T C 0.2471(4) 0.7599(4) -0.2083(4) 0.0374(12) Uani 1 1 d . . . . .
C01U C 0.4396(5) 0.8457(3) 0.1445(4) 0.0414(13) Uani 1 1 d . . . . .
C01V C 0.0465(4) 0.2152(3) -0.1846(3) 0.0324(11) Uani 1 1 d . . . . .
C01W C 0.6451(5) 0.8344(4) 0.2743(4) 0.0396(12) Uani 1 1 d . . . . .
C01X C 0.4906(5) 0.9199(4) 0.2157(4) 0.0449(13) Uani 1 1 d . . . . .
C01Y C 0.2698(5) 0.6429(4) -0.3590(4) 0.0462(14) Uani 1 1 d . . . . .
C01Z C 0.2180(4) 0.7847(4) -0.2967(4) 0.0435(13) Uani 1 1 d . . . . .
C020 C 0.5992(4) 0.7565(3) 0.2053(4) 0.0367(12) Uani 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
Zn01 O003 2.158(3) . ?
Zn01 O004 2.173(3) 2_556 ?
Zn01 O005 2.086(3) . ?
Zn01 O006 2.064(3) . ?
Zn01 N00B 2.098(3) 2 ?
Zn01 N00C 2.109(3) 2_666 ?
Zn02 O007 2.021(3) . ?
Zn02 O008 2.059(3) . ?
Zn02 O009 2.096(3) . ?
Zn02 N00A 2.026(3) . ?
Zn02 N00D 2.087(3) . ?
O003 C00H 1.237(5) . ?
O004 Zn01 2.173(3) 2_556 ?
O004 C00E 1.252(5) . ?
O005 C00I 1.255(5) . ?
O006 C00E 1.250(5) . ?
O008 C00I 1.256(5) . ?
O009 C00H 1.261(5) . ?
N00A C01H 1.352(6) . ?
N00A C01J 1.346(6) . ?
N00B Zn01 2.098(3) 2 ?
N00B C01O 1.366(5) . ?
N00B C01R 1.340(5) . ?
N00C Zn01 2.109(3) 2_666 ?
N00C C014 1.343(5) . ?
N00C C01L 1.346(6) . ?
N00D C018 1.354(5) . ?
N00D C01B 1.335(5) . ?
C00E C00E 1.559(7) 2_556 ?
C00F C00K 1.414(6) . ?
C00F C00Y 1.422(6) . ?
C00F C01G 1.449(6) . ?
C00G C00M 1.492(6) . ?
C00G C01I 1.406(6) . ?
C00G C01S 1.396(6) . ?
C00H C00I 1.567(6) . ?
C00J C00L 1.421(5) . ?
C00J C00M 1.422(5) . ?
C00J C019 1.448(5) 2_767 ?
C00K C00N 1.443(5) . ?
C00K C00Z 1.438(6) . ?
C00L C00L 1.420(7) 2_767 ?
C00L C00O 1.438(5) . ?
C00M C01E 1.401(5) . ?
C00N C00T 1.424(6) . ?
C00N C00U 1.436(6) . ?
C00O C011 1.408(5) . ?
C00O C012 1.444(6) . ?
N00P C01W 1.350(6) . ?
N00P C01X 1.343(7) . ?
C00Q C00R 1.413(6) . ?
C00Q C014 1.391(6) . ?
C00R C011 1.500(5) . ?
C00R C015 1.386(6) . ?
C00S C00W 1.402(6) . ?
C00S C01B 1.381(6) . ?
C00T C00X 1.416(6) . ?
C00T C01N 1.441(6) . ?
C00U C010 1.417(6) . ?
C00U C01P 1.438(6) . ?
C00V C00Z 1.406(6) . ?
C00V C017 1.514(6) . ?
C00V C01D 1.387(6) . ?
C00W C010 1.510(6) . ?
C00W C016 1.377(6) . ?
C00X C013 1.400(6) . ?
C00X C01C 1.501(6) . ?
C00Y C01A 1.501(6) . ?
C00Y C01D 1.406(6) . ?
C00Z C01M 1.432(6) . ?
C010 C013 1.380(6) . ?
C011 C01E 1.396(6) . ?
C012 C019 1.352(6) . ?
C015 C01L 1.379(6) . ?
C016 C018 1.383(6) . ?
C017 C01Q 1.400(7) . ?
C017 C01T 1.384(6) . ?
C019 C00J 1.447(5) 2_767 ?
C01A C01U 1.373(7) . ?
C01A C020 1.388(7) . ?
C01C C01K 1.400(6) . ?
C01C C01V 1.382(6) . ?
N01F C01Y 1.364(7) . ?
N01F C01Z 1.325(7) . ?
C01G C01P 1.338(6) . ?
C01H C01S 1.400(6) . ?
C01I C01J 1.402(6) . ?
C01K C01O 1.379(6) . ?
C01M C01N 1.357(6) . ?
C01Q C01Y 1.386(7) . ?
C01R C01V 1.379(6) . ?
C01T C01Z 1.409(7) . ?
C01U C01X 1.392(7) . ?
C01W C020 1.398(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Zn01 O004 84.74(10) . 2_556 ?
O005 Zn01 O003 79.71(11) . . ?
O005 Zn01 O004 87.13(10) . 2_556 ?
O005 Zn01 N00B 90.71(12) . 2 ?
O005 Zn01 N00C 97.39(12) . 2_666 ?
O006 Zn01 O003 92.02(11) . . ?
O006 Zn01 O004 78.78(10) . 2_556 ?
O006 Zn01 O005 164.31(11) . . ?
O006 Zn01 N00B 96.20(12) . 2 ?
O006 Zn01 N00C 95.24(12) . 2_666 ?
N00B Zn01 O003 169.38(12) 2 . ?
N00B Zn01 O004 90.26(11) 2 2_556 ?
N00B Zn01 N00C 100.19(13) 2 2_666 ?
N00C Zn01 O003 85.70(12) 2_666 . ?
N00C Zn01 O004 168.52(12) 2_666 2_556 ?
O007 Zn02 O008 87.17(12) . . ?
O007 Zn02 O009 161.49(12) . . ?
O007 Zn02 N00A 96.13(13) . . ?
O007 Zn02 N00D 100.16(12) . . ?
O008 Zn02 O009 80.26(11) . . ?
O008 Zn02 N00D 93.95(13) . . ?
N00A Zn02 O008 155.87(13) . . ?
N00A Zn02 O009 90.07(12) . . ?
N00A Zn02 N00D 108.87(13) . . ?
N00D Zn02 O009 94.25(12) . . ?
C00H O003 Zn01 111.1(3) . . ?
C00E O004 Zn01 112.2(2) . 2_556 ?
C00I O005 Zn01 113.6(3) . . ?
C00E O006 Zn01 115.2(2) . . ?
C00I O008 Zn02 111.5(3) . . ?
C00H O009 Zn02 112.1(3) . . ?
C01H N00A Zn02 120.7(3) . . ?
C01J N00A Zn02 119.9(3) . . ?
C01J N00A C01H 119.0(4) . . ?
C01O N00B Zn01 123.2(3) . 2 ?
C01R N00B Zn01 119.1(3) . 2 ?
C01R N00B C01O 117.6(4) . . ?
C014 N00C Zn01 122.5(3) . 2_666 ?
C014 N00C C01L 117.3(4) . . ?
C01L N00C Zn01 119.8(3) . 2_666 ?
C018 N00D Zn02 123.5(3) . . ?
C01B N00D Zn02 118.0(3) . . ?
C01B N00D C018 117.6(4) . . ?
O004 C00E C00E 116.3(4) . 2_556 ?
O006 C00E O004 126.2(3) . . ?
O006 C00E C00E 117.5(4) . 2_556 ?
C00K C00F C00Y 119.4(4) . . ?
C00K C00F C01G 118.7(3) . . ?
C00Y C00F C01G 121.8(4) . . ?
C01I C00G C00M 118.8(4) . . ?
C01S C00G C00M 123.8(4) . . ?
C01S C00G C01I 117.4(4) . . ?
O003 C00H O009 126.8(4) . . ?
O003 C00H C00I 117.9(4) . . ?
O009 C00H C00I 115.3(3) . . ?
O005 C00I O008 126.3(4) . . ?
O005 C00I C00H 116.8(3) . . ?
O008 C00I C00H 116.9(4) . . ?
C00L C00J C00M 119.1(3) . . ?
C00L C00J C019 119.0(3) . 2_767 ?
C00M C00J C019 121.8(4) . 2_767 ?
C00F C00K C00N 120.4(4) . . ?
C00F C00K C00Z 120.7(4) . . ?
C00Z C00K C00N 118.9(4) . . ?
C00J C00L C00O 120.0(3) . . ?
C00L C00L C00J 120.3(4) 2_767 . ?
C00L C00L C00O 119.7(4) 2_767 . ?
C00J C00M C00G 123.6(3) . . ?
C01E C00M C00G 116.4(3) . . ?
C01E C00M C00J 120.0(4) . . ?
C00T C00N C00K 120.4(4) . . ?
C00T C00N C00U 120.8(4) . . ?
C00U C00N C00K 118.7(4) . . ?
C00L C00O C012 118.6(3) . . ?
C011 C00O C00L 119.2(4) . . ?
C011 C00O C012 122.1(3) . . ?
C01X N00P C01W 116.3(4) . . ?
C014 C00Q C00R 118.8(4) . . ?
C00Q C00R C011 121.9(4) . . ?
C015 C00R C00Q 117.3(4) . . ?
C015 C00R C011 120.7(4) . . ?
C01B C00S C00W 118.2(4) . . ?
C00N C00T C01N 118.6(4) . . ?
C00X C00T C00N 118.7(4) . . ?
C00X C00T C01N 122.6(4) . . ?
C00N C00U C01P 118.9(4) . . ?
C010 C00U C00N 117.9(4) . . ?
C010 C00U C01P 123.1(4) . . ?
C00Z C00V C017 121.6(4) . . ?
C01D C00V C00Z 120.7(4) . . ?
C01D C00V C017 117.7(4) . . ?
C00S C00W C010 117.4(4) . . ?
C016 C00W C00S 118.3(4) . . ?
C016 C00W C010 124.2(4) . . ?
C00T C00X C01C 122.8(4) . . ?
C013 C00X C00T 120.0(4) . . ?
C013 C00X C01C 117.2(4) . . ?
C00F C00Y C01A 123.6(4) . . ?
C01D C00Y C00F 118.9(4) . . ?
C01D C00Y C01A 117.3(4) . . ?
C00V C00Z C00K 118.2(4) . . ?
C00V C00Z C01M 122.9(4) . . ?
C01M C00Z C00K 118.9(4) . . ?
C00U C010 C00W 121.4(4) . . ?
C013 C010 C00U 120.9(4) . . ?
C013 C010 C00W 117.6(4) . . ?
C00O C011 C00R 123.0(4) . . ?
C01E C011 C00O 120.3(3) . . ?
C01E C011 C00R 116.7(3) . . ?
C019 C012 C00O 121.5(4) . . ?
C010 C013 C00X 121.5(4) . . ?
N00C C014 C00Q 123.4(4) . . ?
C01L C015 C00R 120.1(4) . . ?
C00W C016 C018 120.0(4) . . ?
C01Q C017 C00V 120.8(4) . . ?
C01T C017 C00V 120.4(4) . . ?
C01T C017 C01Q 118.7(4) . . ?
N00D C018 C016 122.1(4) . . ?
C012 C019 C00J 120.8(4) . 2_767 ?
C01U C01A C00Y 117.9(4) . . ?
C01U C01A C020 118.3(4) . . ?
C020 C01A C00Y 123.8(4) . . ?
N00D C01B C00S 123.9(4) . . ?
C01K C01C C00X 119.4(4) . . ?
C01V C01C C00X 122.4(4) . . ?
C01V C01C C01K 118.1(4) . . ?
C00V C01D C00Y 121.8(4) . . ?
C011 C01E C00M 121.2(4) . . ?
C01Z N01F C01Y 118.5(4) . . ?
C01P C01G C00F 121.4(4) . . ?
N00A C01H C01S 122.2(4) . . ?
C01J C01I C00G 120.0(4) . . ?
N00A C01J C01I 121.4(4) . . ?
C01O C01K C01C 119.2(4) . . ?
N00C C01L C015 123.2(4) . . ?
C01N C01M C00Z 121.8(4) . . ?
C01M C01N C00T 121.2(4) . . ?
N00B C01O C01K 122.4(4) . . ?
C01G C01P C00U 121.8(4) . . ?
C01Y C01Q C017 120.0(5) . . ?
N00B C01R C01V 123.0(4) . . ?
C00G C01S C01H 119.6(4) . . ?
C017 C01T C01Z 117.9(5) . . ?
C01A C01U C01X 120.2(5) . . ?
C01R C01V C01C 119.7(4) . . ?
N00P C01W C020 124.3(5) . . ?
N00P C01X C01U 122.9(5) . . ?
N01F C01Y C01Q 121.2(5) . . ?
N01F C01Z C01T 123.7(5) . . ?
C01A C020 C01W 118.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
