# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_zn2l2-ome
_database_code_depnum_ccdc_archive 'CCDC 2082453'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 N6 O10 Zn2'
_chemical_formula_sum            'C24 H26 N6 O10 Zn2'
_chemical_formula_weight         689.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9192(3)
_cell_length_b                   9.0455(3)
_cell_length_c                   17.8728(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.107(3)
_cell_angle_gamma                90
_cell_volume                     1279.42(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.8190
_cell_measurement_theta_min      6.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         4.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  -2.00   1.00    1.00    --  -41.81 -19.00 -60.00  101
  2  ω     27.00  74.00   1.00    1.00    --   41.81-125.00 -90.00   47
  3  ω     55.00  83.00   1.00    1.00    --   41.81 -99.00  30.00   28
  4  ω     38.00  97.00   1.00    1.00    --   41.81-125.00  30.00   59
  5  ω     41.00  67.00   1.00    1.00    --  112.00 -95.00-150.00   26
  6  ω    114.00 152.00   1.00    1.00    --  112.00  77.00-150.00   38
  7  ω     47.00 138.00   1.00    1.00    --  112.00 -45.00-150.00   91
  8  ω     91.00 145.00   1.00    1.00    --  112.00 178.00-150.00   54
  9  ω     81.00 108.00   1.00    1.00    --  112.00-111.00 -30.00   27
 10  ω    127.00 177.00   1.00    1.00    --  112.00  77.00 -60.00   50
 11  ω     37.00  88.00   1.00    1.00    --  112.00-111.00  30.00   51
 12  ω     31.00  91.00   1.00    1.00    --  112.00 -95.00-120.00   60
 13  ω    106.00 149.00   1.00    1.00    --  112.00 111.00-150.00   43
 14  ω    153.00 178.00   1.00    1.00    --  112.00 111.00-150.00   25
 15  ω     40.00  95.00   1.00    1.00    --  112.00 -61.00  60.00   55
 16  ω     46.00  90.00   1.00    1.00    --  112.00-111.00-180.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0995689000
_diffrn_orient_matrix_UB_12      0.0538197000
_diffrn_orient_matrix_UB_13      0.0672751000
_diffrn_orient_matrix_UB_21      0.1359597000
_diffrn_orient_matrix_UB_22      0.1178770000
_diffrn_orient_matrix_UB_23      0.0173543000
_diffrn_orient_matrix_UB_31      -0.0971483000
_diffrn_orient_matrix_UB_32      0.1106429000
_diffrn_orient_matrix_UB_33      -0.0511636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2342
_reflns_number_total             2600
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.065
_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)+(0.0392P)²+1.1106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C10(H10a,H10b), C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C3(H3)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.05595(4) 0.51879(3) 0.08728(2) 0.01977(11) Uani 1 1 d . . . . .
O2 O -0.1362(2) 0.43728(18) 0.01762(9) 0.0219(3) Uani 1 1 d . . . . .
O1 O -0.6600(2) 0.0643(2) 0.09151(10) 0.0323(4) Uani 1 1 d . . . . .
O4 O -0.0112(3) 0.7322(2) 0.10688(11) 0.0346(4) Uani 1 1 d . . . . .
C5 C -0.2625(3) 0.3480(2) 0.03355(12) 0.0193(4) Uani 1 1 d . . . . .
N1 N -0.0108(3) 0.3716(2) 0.16682(10) 0.0215(4) Uani 1 1 d . . . . .
C8 C -0.1384(3) 0.2848(3) 0.16328(13) 0.0231(5) Uani 1 1 d . . . . .
H8 H -0.151918 0.223460 0.204382 0.028 Uiso 1 1 calc R U . . .
C2 C -0.5349(3) 0.1577(3) 0.06837(14) 0.0251(5) Uani 1 1 d . . . . .
C9 C -0.4211(3) 0.3988(3) -0.08955(13) 0.0231(5) Uani 1 1 d . . . . .
C7 C -0.5373(3) 0.2340(3) 0.00154(13) 0.0250(5) Uani 1 1 d . . . . .
H7 H -0.629362 0.223803 -0.031874 0.030 Uiso 1 1 calc R U . . .
C4 C -0.2644(3) 0.2708(3) 0.10275(13) 0.0212(5) Uani 1 1 d . . . . .
C3 C -0.3983(3) 0.1760(3) 0.11810(13) 0.0239(5) Uani 1 1 d . . . . .
H3 H -0.395495 0.123873 0.162967 0.029 Uiso 1 1 calc R U . . .
O3 O -0.1994(3) 0.6519(2) 0.18136(13) 0.0486(6) Uani 1 1 d . . . . .
C6 C -0.4021(3) 0.3271(3) -0.01693(13) 0.0217(5) Uani 1 1 d . . . . .
O5 O -0.1687(3) 0.8863(2) 0.16465(14) 0.0505(6) Uani 1 1 d . . . . .
C1 C -0.8068(3) 0.0516(3) 0.04401(16) 0.0349(6) Uani 1 1 d . . . . .
H1A H -0.777312 0.007639 -0.002633 0.052 Uiso 1 1 calc R U . . .
H1B H -0.853885 0.147968 0.034850 0.052 Uiso 1 1 calc R U . . .
H1C H -0.888398 -0.009434 0.067664 0.052 Uiso 1 1 calc R U . . .
N2 N 0.3094(3) 0.5323(2) 0.12594(11) 0.0217(4) Uani 1 1 d . . . . .
N3 N -0.1281(3) 0.7583(2) 0.15250(12) 0.0281(5) Uani 1 1 d . . . . .
C12 C 0.3677(3) 0.4800(3) 0.20109(13) 0.0265(5) Uani 1 1 d . . . . .
H12A H 0.355349 0.559719 0.236756 0.032 Uiso 1 1 calc R U . . .
H12B H 0.486984 0.455935 0.199869 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0870(3) 0.3754(3) 0.23844(13) 0.0261(5) Uani 1 1 d . . . . .
H10A H 0.042953 0.301429 0.271845 0.031 Uiso 1 1 calc R U . . .
H10B H 0.073664 0.471443 0.261603 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2732(3) 0.3463(3) 0.22805(13) 0.0266(5) Uani 1 1 d . . . . .
H11A H 0.324501 0.313798 0.275341 0.032 Uiso 1 1 calc R U . . .
H11B H 0.284555 0.266761 0.192194 0.032 Uiso 1 1 calc R U . . .
H9 H -0.529(4) 0.394(3) -0.1121(16) 0.028(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.0408(16) 3_565 ?
Zn1 O2 2.0663(16) . ?
Zn1 O4 2.0364(18) . ?
Zn1 N1 2.0315(19) . ?
Zn1 N2 2.102(2) . ?
O2 C5 1.324(3) . ?
O1 C2 1.377(3) . ?
O1 C1 1.419(3) . ?
O4 N3 1.278(3) . ?
C5 C4 1.421(3) . ?
C5 C6 1.414(3) . ?
N1 C8 1.280(3) . ?
N1 C10 1.472(3) . ?
C8 H8 0.9300 . ?
C8 C4 1.450(3) . ?
C2 C7 1.379(3) . ?
C2 C3 1.385(3) . ?
C9 C6 1.454(3) . ?
C9 N2 1.279(3) 3_565 ?
C9 H9 0.93(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.411(3) . ?
C4 C3 1.398(3) . ?
C3 H3 0.9300 . ?
O3 N3 1.238(3) . ?
O5 N3 1.223(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C12 1.482(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.510(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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 O2 76.30(7) 3_565 . ?
O2 Zn1 N2 87.98(7) 3_565 . ?
O2 Zn1 N2 153.10(7) . . ?
O4 Zn1 O2 104.52(8) . . ?
O4 Zn1 O2 93.76(7) . 3_565 ?
O4 Zn1 N2 98.08(8) . . ?
N1 Zn1 O2 89.04(7) . . ?
N1 Zn1 O2 150.25(7) . 3_565 ?
N1 Zn1 O4 115.13(8) . . ?
N1 Zn1 N2 94.46(8) . . ?
Zn1 O2 Zn1 103.70(7) 3_565 . ?
C5 O2 Zn1 129.28(14) . . ?
C5 O2 Zn1 125.40(14) . 3_565 ?
C2 O1 C1 116.9(2) . . ?
N3 O4 Zn1 119.00(16) . . ?
O2 C5 C4 121.3(2) . . ?
O2 C5 C6 121.6(2) . . ?
C6 C5 C4 117.2(2) . . ?
C8 N1 Zn1 126.35(16) . . ?
C8 N1 C10 116.52(19) . . ?
C10 N1 Zn1 116.84(15) . . ?
N1 C8 H8 116.2 . . ?
N1 C8 C4 127.7(2) . . ?
C4 C8 H8 116.2 . . ?
O1 C2 C7 125.5(2) . . ?
O1 C2 C3 115.7(2) . . ?
C7 C2 C3 118.8(2) . . ?
C6 C9 H9 115.3(18) . . ?
N2 C9 C6 128.4(2) 3_565 . ?
N2 C9 H9 116.4(18) 3_565 . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C5 C4 C8 125.3(2) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 C8 114.4(2) . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C6 C9 124.3(2) . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 C9 114.9(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 N2 Zn1 122.07(16) 3_565 . ?
C9 N2 C12 114.7(2) 3_565 . ?
C12 N2 Zn1 122.77(16) . . ?
O3 N3 O4 118.3(2) . . ?
O5 N3 O4 119.3(2) . . ?
O5 N3 O3 122.4(2) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
N2 C12 C11 113.8(2) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
N1 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
N1 C10 C11 111.86(19) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C12 C11 C10 113.3(2) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?

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 C5 C4 -12.3(3) . . . . ?
Zn1 O2 C5 C4 150.81(17) 3_565 . . . ?
Zn1 O2 C5 C6 166.80(16) . . . . ?
Zn1 O2 C5 C6 -30.1(3) 3_565 . . . ?
Zn1 O4 N3 O3 -2.1(3) . . . . ?
Zn1 O4 N3 O5 179.80(19) . . . . ?
Zn1 N1 C8 C4 -0.1(4) . . . . ?
Zn1 N1 C10 C11 -59.6(2) . . . . ?
Zn1 N2 C12 C11 33.9(3) . . . . ?
O2 C5 C4 C8 3.1(4) . . . . ?
O2 C5 C4 C3 -179.4(2) . . . . ?
O2 C5 C6 C9 0.2(4) . . . . ?
O2 C5 C6 C7 -178.7(2) . . . . ?
O1 C2 C7 C6 -179.9(2) . . . . ?
O1 C2 C3 C4 -178.2(2) . . . . ?
C5 C4 C3 C2 -2.1(4) . . . . ?
N1 C8 C4 C5 3.5(4) . . . . ?
N1 C8 C4 C3 -174.2(2) . . . . ?
N1 C10 C11 C12 79.5(3) . . . . ?
C8 N1 C10 C11 126.3(2) . . . . ?
C8 C4 C3 C2 175.6(2) . . . . ?
C2 C7 C6 C5 -1.7(4) . . . . ?
C2 C7 C6 C9 179.3(2) . . . . ?
C9 N2 C12 C11 -153.5(2) 3_565 . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C4 C5 C6 C9 179.3(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C6 C5 C4 C8 -176.1(2) . . . . ?
C6 C5 C4 C3 1.5(3) . . . . ?
C1 O1 C2 C7 -3.3(4) . . . . ?
C1 O1 C2 C3 175.7(2) . . . . ?
N2 C9 C6 C5 13.9(4) 3_565 . . . ?
N2 C9 C6 C7 -167.2(2) 3_565 . . . ?
N2 C12 C11 C10 -63.4(3) . . . . ?
C10 N1 C8 C4 173.4(2) . . . . ?

_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 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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_h-zn2l2
_database_code_depnum_ccdc_archive 'CCDC 2205615'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N6 O8 Zn2'
_chemical_formula_sum            'C22 H22 N6 O8 Zn2'
_chemical_formula_weight         629.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONZn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.00730(5)
_cell_length_b                   13.58036(7)
_cell_length_c                   19.66015(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.5336(5)
_cell_angle_gamma                90
_cell_volume                     2371.66(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17319
_cell_measurement_temperature    300.51(10)
_cell_measurement_theta_max      66.3820
_cell_measurement_theta_min      3.9240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_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  0.0141
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20522
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.440
_diffrn_reflns_theta_max         66.440
_diffrn_reflns_theta_min         3.974
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.51(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -12.00   0.50    0.50    --   43.60   9.00  60.00   68
  2  ω     84.00 132.00   0.50    0.50    --   43.60  55.00  60.00   96
  3  ω     30.00  58.00   0.50    0.50    --   43.60  55.00  60.00   56
  4  ω     -8.00 132.00   0.50    0.50    --   43.60   9.00  60.00  280
  5  ω     35.00  80.00   0.50    0.50    --   90.00  46.00 -90.00   90
  6  ω    104.00 170.00   0.50    0.50    --   90.00  46.00 -90.00  132
  7  ω    140.00 174.00   0.50    0.50    --   90.00  46.00   0.00   68
  8  ω     62.00  88.00   0.50    0.50    --   90.00  46.00 -30.00   52
  9  ω     24.00  50.00   0.50    0.50    --   90.00  46.00 -60.00   52
 10  ω    126.00 178.00   0.50    0.50    --   90.00  46.00 -60.00  104
 11  ω     10.00  36.00   0.50    0.50    --   90.00   9.00-180.00   52
 12  ω    119.00 144.00   0.50    0.50    --   90.00   9.00-180.00   50
 13  ω    151.00 177.00   0.50    0.50    --   90.00  46.00 120.00   52
 14  ω    114.00 166.00   0.50    0.50    --   90.00  46.00  60.00  104
 15  ω    129.00 178.00   0.50    0.50    --   90.00  37.00 -30.00   98
 16  ω     48.00  91.00   0.50    0.50    --   90.00  37.00 -30.00   86
 17  ω     26.00  63.00   0.50    0.50    --   90.00  28.00-120.00   74
 18  ω     33.00  59.00   0.50    0.50    --   90.00  46.00 -30.00   52
 19  ω      7.00  32.00   0.50    0.50    --   90.00  46.00  60.00   50
 20  ω    132.00 164.00   0.50    0.50    --   90.00  46.00 -30.00   64
 21  ω     71.00 111.00   0.50    0.50    --   90.00  46.00  30.00   80
 22  ω    147.00 172.00   0.50    0.50    --   90.00  46.00  30.00   50
 23  ω     72.00  98.00   0.50    0.50    --   90.00  18.00  30.00   52
 24  ω    144.00 176.00   0.50    0.50    --   90.00  18.00  30.00   64
 25  ω      2.00 151.00   0.50    0.50    --   90.00  37.00 -60.00  298
 26  ω     38.00 176.00   0.50    0.50    --   90.00  46.00-150.00  276
 27  ω     25.00  51.00   0.50    0.50    --   90.00  46.00   0.00   52
 28  ω      2.00  81.00   0.50    0.50    --   90.00  18.00   0.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1318174000
_diffrn_orient_matrix_UB_12      -0.0348618000
_diffrn_orient_matrix_UB_13      -0.0548916000
_diffrn_orient_matrix_UB_21      0.0675560000
_diffrn_orient_matrix_UB_22      -0.1044607000
_diffrn_orient_matrix_UB_23      0.0033437000
_diffrn_orient_matrix_UB_31      -0.0901771000
_diffrn_orient_matrix_UB_32      -0.0272075000
_diffrn_orient_matrix_UB_33      0.0573747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3956
_reflns_number_total             4036
_reflns_odcompleteness_completeness 95.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+1.2393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O7) = Uanis(O7A)
3. Others
 Sof(O7A)=1-FVAR(1)
 Sof(O7)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C9(H9A,H9B), C11(H11A,H11B), C14(H14A,H14B),
 C13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C2(H2), C8(H8), C6(H6), C16(H16), C22(H22), C21(H21),
 C15(H15), C20(H20)
;
_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
Zn1 Zn 0.92481(3) 0.64074(2) 0.16701(2) 0.03355(9) Uani 1 1 d . . . . .
Zn2 Zn 1.08871(3) 0.56787(2) 0.32013(2) 0.03163(9) Uani 1 1 d . . . . .
O1 O 0.98090(15) 0.51425(9) 0.22534(6) 0.0362(3) Uani 1 1 d . . . . .
O2 O 1.02877(15) 0.69307(9) 0.26239(6) 0.0361(3) Uani 1 1 d . . . . .
N2 N 1.25922(18) 0.64814(11) 0.37717(8) 0.0369(3) Uani 1 1 d . . . . .
C1 C 0.8737(3) 0.22223(16) 0.17540(13) 0.0547(6) Uani 1 1 d . . . . .
H1 H 0.847046 0.157056 0.165246 0.066 Uiso 1 1 calc R U . . .
N4 N 0.75823(19) 0.56080(12) 0.10664(8) 0.0418(4) Uani 1 1 d . . . . .
N3 N 0.81328(19) 0.77414(12) 0.15237(9) 0.0416(4) Uani 1 1 d . . . . .
N1 N 1.19457(18) 0.43248(11) 0.33665(8) 0.0376(4) Uani 1 1 d . . . . .
C7 C 1.1489(2) 0.35420(13) 0.30437(10) 0.0380(4) Uani 1 1 d . . . . .
H7 H 1.200997 0.296943 0.319239 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9490(2) 0.42189(13) 0.20900(10) 0.0331(4) Uani 1 1 d . . . . .
C3 C 1.0254(2) 0.34300(13) 0.24708(10) 0.0362(4) Uani 1 1 d . . . . .
C10 C 1.4296(2) 0.50414(16) 0.40086(11) 0.0454(5) Uani 1 1 d . . . . .
H10A H 1.454927 0.517947 0.355751 0.054 Uiso 1 1 calc R U . . .
H10B H 1.521448 0.484784 0.430904 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9873(2) 0.24542(14) 0.22879(12) 0.0470(5) Uani 1 1 d . . . . .
H2 H 1.040651 0.194662 0.253526 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7470(2) 0.46704(15) 0.10772(10) 0.0427(4) Uani 1 1 d . . . . .
H8 H 0.671030 0.440253 0.075191 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8357(2) 0.39686(14) 0.15231(10) 0.0381(4) Uani 1 1 d . . . . .
C12 C 0.6955(3) 0.78829(17) 0.09112(13) 0.0581(6) Uani 1 1 d . . . . .
H12A H 0.743208 0.795853 0.050671 0.070 Uiso 1 1 calc R U . . .
H12B H 0.640926 0.848538 0.096720 0.070 Uiso 1 1 calc R U . . .
C9 C 1.3212(3) 0.41953(16) 0.39453(11) 0.0476(5) Uani 1 1 d . . . . .
H9A H 1.374475 0.359256 0.387577 0.057 Uiso 1 1 calc R U . . .
H9B H 1.281382 0.412945 0.437232 0.057 Uiso 1 1 calc R U . . .
C11 C 1.3709(2) 0.59701(16) 0.42873(11) 0.0469(5) Uani 1 1 d . . . . .
H11A H 1.324945 0.580845 0.468573 0.056 Uiso 1 1 calc R U . . .
H11B H 1.454646 0.641083 0.443865 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6491(3) 0.61135(18) 0.05361(12) 0.0577(6) Uani 1 1 d . . . . .
H14A H 0.566172 0.566987 0.037732 0.069 Uiso 1 1 calc R U . . .
H14B H 0.697797 0.626894 0.014476 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8008(3) 0.29793(16) 0.13763(12) 0.0498(5) Uani 1 1 d . . . . .
H6 H 0.725300 0.282967 0.100816 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5872(3) 0.70528(18) 0.07966(13) 0.0584(6) Uani 1 1 d . . . . .
H13A H 0.500542 0.725939 0.046671 0.070 Uiso 1 1 calc R U . . .
H13B H 0.552442 0.691074 0.122755 0.070 Uiso 1 1 calc R U . . .
O6 O 0.90430(17) 0.54158(12) 0.36363(8) 0.0528(4) Uani 1 1 d . . . . .
O3 O 1.11761(17) 0.64555(13) 0.12660(8) 0.0545(4) Uani 1 1 d . . . . .
C18 C 1.0502(2) 0.78522(13) 0.28260(9) 0.0317(4) Uani 1 1 d . . . . .
C19 C 1.1660(2) 0.81132(14) 0.33793(10) 0.0355(4) Uani 1 1 d . . . . .
N6 N 0.8980(2) 0.57435(14) 0.42340(9) 0.0473(4) Uani 1 1 d . . . . .
C16 C 0.9820(3) 0.95938(14) 0.27365(11) 0.0446(5) Uani 1 1 d . . . . .
H16 H 0.917455 1.008537 0.253459 0.053 Uiso 1 1 calc R U . . .
N5 N 1.1104(2) 0.65016(16) 0.06193(10) 0.0545(5) Uani 1 1 d . . . . .
C17 C 0.9588(2) 0.86225(13) 0.24987(10) 0.0355(4) Uani 1 1 d . . . . .
C22 C 1.2672(2) 0.74196(14) 0.37785(10) 0.0382(4) Uani 1 1 d . . . . .
H22 H 1.347753 0.769105 0.407627 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8416(2) 0.84979(14) 0.19068(11) 0.0397(4) Uani 1 1 d . . . . .
H21 H 0.778965 0.903774 0.179107 0.048 Uiso 1 1 calc R U . . .
C15 C 1.0971(3) 0.98413(16) 0.32580(12) 0.0498(5) Uani 1 1 d . . . . .
H15 H 1.112872 1.049263 0.339741 0.060 Uiso 1 1 calc R U . . .
O8 O 0.7858(2) 0.55866(18) 0.44844(11) 0.0856(6) Uani 1 1 d . . . . .
C20 C 1.1884(2) 0.91021(15) 0.35690(11) 0.0444(5) Uani 1 1 d . . . . .
H20 H 1.267738 0.926485 0.391683 0.053 Uiso 1 1 calc R U . . .
O4 O 0.9890(3) 0.6702(2) 0.02710(11) 0.1033(8) Uani 1 1 d . U . . .
O5 O 1.2254(3) 0.6394(2) 0.03805(12) 0.1044(9) Uani 1 1 d . . . . .
O7 O 0.9892(6) 0.6384(5) 0.4485(3) 0.0871(16) Uani 0.664(9) 1 d . . P A 1
O7A O 1.0215(12) 0.5872(9) 0.4564(6) 0.0871(16) Uani 0.336(9) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0807(12) . ?
Zn1 O2 2.0775(12) . ?
Zn1 N4 2.0613(16) . ?
Zn1 N3 2.0684(16) . ?
Zn1 O3 2.0269(16) . ?
Zn2 O1 2.0849(12) . ?
Zn2 O2 2.0660(12) . ?
Zn2 N2 2.0577(16) . ?
Zn2 N1 2.0718(15) . ?
Zn2 O6 2.0219(15) . ?
O1 C4 1.315(2) . ?
O2 C18 1.318(2) . ?
N2 C11 1.478(2) . ?
N2 C22 1.276(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(3) . ?
C1 C6 1.370(3) . ?
N4 C8 1.278(3) . ?
N4 C14 1.478(3) . ?
N3 C12 1.480(3) . ?
N3 C21 1.274(3) . ?
N1 C7 1.271(3) . ?
N1 C9 1.482(3) . ?
C7 H7 0.9300 . ?
C7 C3 1.454(3) . ?
C4 C3 1.418(3) . ?
C4 C5 1.422(3) . ?
C3 C2 1.401(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.500(3) . ?
C10 C11 1.505(3) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C8 C5 1.443(3) . ?
C5 C6 1.399(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.483(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.515(4) . ?
C6 H6 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O6 N6 1.266(2) . ?
O3 N5 1.264(2) . ?
C18 C19 1.422(3) . ?
C18 C17 1.418(3) . ?
C19 C22 1.448(3) . ?
C19 C20 1.399(3) . ?
N6 O8 1.214(3) . ?
N6 O7 1.241(5) . ?
N6 O7A 1.204(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(3) . ?
C16 C15 1.374(3) . ?
N5 O4 1.221(3) . ?
N5 O5 1.215(3) . ?
C17 C21 1.446(3) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C15 C20 1.375(3) . ?
C20 H20 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
O2 Zn1 O1 75.70(5) . . ?
N4 Zn1 O1 88.26(6) . . ?
N4 Zn1 O2 151.18(6) . . ?
N4 Zn1 N3 95.21(7) . . ?
N3 Zn1 O1 150.20(6) . . ?
N3 Zn1 O2 87.82(6) . . ?
O3 Zn1 O1 95.57(6) . . ?
O3 Zn1 O2 93.18(6) . . ?
O3 Zn1 N4 112.36(7) . . ?
O3 Zn1 N3 110.19(7) . . ?
O2 Zn2 O1 75.85(5) . . ?
O2 Zn2 N1 152.63(6) . . ?
N2 Zn2 O1 150.14(6) . . ?
N2 Zn2 O2 88.11(6) . . ?
N2 Zn2 N1 95.86(6) . . ?
N1 Zn2 O1 87.95(6) . . ?
O6 Zn2 O1 91.31(6) . . ?
O6 Zn2 O2 102.68(6) . . ?
O6 Zn2 N2 117.02(6) . . ?
O6 Zn2 N1 99.55(7) . . ?
Zn1 O1 Zn2 103.82(5) . . ?
C4 O1 Zn1 129.03(11) . . ?
C4 O1 Zn2 127.03(11) . . ?
Zn2 O2 Zn1 104.60(5) . . ?
C18 O2 Zn1 128.22(11) . . ?
C18 O2 Zn2 127.17(11) . . ?
C11 N2 Zn2 119.14(13) . . ?
C22 N2 Zn2 124.76(13) . . ?
C22 N2 C11 115.55(16) . . ?
C2 C1 H1 121.0 . . ?
C6 C1 H1 121.0 . . ?
C6 C1 C2 118.08(19) . . ?
C8 N4 Zn1 124.56(14) . . ?
C8 N4 C14 115.43(18) . . ?
C14 N4 Zn1 119.81(14) . . ?
C12 N3 Zn1 119.56(14) . . ?
C21 N3 Zn1 125.37(13) . . ?
C21 N3 C12 115.00(17) . . ?
C7 N1 Zn2 124.15(13) . . ?
C7 N1 C9 115.36(16) . . ?
C9 N1 Zn2 120.09(13) . . ?
N1 C7 H7 116.0 . . ?
N1 C7 C3 128.10(17) . . ?
C3 C7 H7 116.0 . . ?
O1 C4 C3 121.63(16) . . ?
O1 C4 C5 121.27(17) . . ?
C3 C4 C5 117.10(16) . . ?
C4 C3 C7 124.89(16) . . ?
C2 C3 C7 114.89(17) . . ?
C2 C3 C4 120.18(18) . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.16(18) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C1 C2 C3 122.1(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
N4 C8 H8 115.4 . . ?
N4 C8 C5 129.11(18) . . ?
C5 C8 H8 115.4 . . ?
C4 C5 C8 124.84(17) . . ?
C6 C5 C4 119.92(19) . . ?
C6 C5 C8 115.21(18) . . ?
N3 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
N3 C12 C13 112.93(18) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N1 C9 C10 112.36(16) . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N2 C11 C10 112.58(16) . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
N4 C14 C13 113.05(19) . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C1 C6 C5 122.5(2) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C12 C13 C14 114.9(2) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N6 O6 Zn2 119.78(13) . . ?
N5 O3 Zn1 119.45(14) . . ?
O2 C18 C19 121.30(16) . . ?
O2 C18 C17 121.27(16) . . ?
C17 C18 C19 117.43(16) . . ?
C18 C19 C22 124.66(17) . . ?
C20 C19 C18 119.88(18) . . ?
C20 C19 C22 115.46(17) . . ?
O8 N6 O6 118.88(19) . . ?
O8 N6 O7 120.1(3) . . ?
O7 N6 O6 119.1(3) . . ?
O7A N6 O6 111.8(5) . . ?
O7A N6 O8 124.3(6) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.08(19) . . ?
O4 N5 O3 117.8(2) . . ?
O5 N5 O3 118.6(2) . . ?
O5 N5 O4 123.5(2) . . ?
C18 C17 C21 124.78(16) . . ?
C16 C17 C18 119.93(19) . . ?
C16 C17 C21 115.27(17) . . ?
N2 C22 C19 127.94(17) . . ?
N2 C22 H22 116.0 . . ?
C19 C22 H22 116.0 . . ?
N3 C21 C17 128.17(17) . . ?
N3 C21 H21 115.9 . . ?
C17 C21 H21 115.9 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C20 118.37(19) . . ?
C20 C15 H15 120.8 . . ?
C19 C20 H20 118.9 . . ?
C15 C20 C19 122.2(2) . . ?
C15 C20 H20 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C4 C3 164.29(13) . . . . ?
Zn1 O1 C4 C5 -15.9(3) . . . . ?
Zn1 O2 C18 C19 -157.07(13) . . . . ?
Zn1 O2 C18 C17 22.7(2) . . . . ?
Zn1 N4 C8 C5 4.9(3) . . . . ?
Zn1 N4 C14 C13 -45.5(3) . . . . ?
Zn1 N3 C12 C13 47.2(3) . . . . ?
Zn1 N3 C21 C17 3.0(3) . . . . ?
Zn1 O3 N5 O4 13.6(3) . . . . ?
Zn1 O3 N5 O5 -170.0(2) . . . . ?
Zn2 O1 C4 C3 -20.4(3) . . . . ?
Zn2 O1 C4 C5 159.47(14) . . . . ?
Zn2 O2 C18 C19 24.2(2) . . . . ?
Zn2 O2 C18 C17 -156.00(13) . . . . ?
Zn2 N2 C11 C10 46.6(2) . . . . ?
Zn2 N2 C22 C19 -3.0(3) . . . . ?
Zn2 N1 C7 C3 5.4(3) . . . . ?
Zn2 N1 C9 C10 -43.4(2) . . . . ?
Zn2 O6 N6 O8 179.30(17) . . . . ?
Zn2 O6 N6 O7 14.8(5) . . . . ?
Zn2 O6 N6 O7A -24.6(8) . . . . ?
O1 C4 C3 C7 -3.3(3) . . . . ?
O1 C4 C3 C2 179.25(18) . . . . ?
O1 C4 C5 C8 0.4(3) . . . . ?
O1 C4 C5 C6 -177.86(18) . . . . ?
O2 C18 C19 C22 -1.6(3) . . . . ?
O2 C18 C19 C20 178.24(18) . . . . ?
O2 C18 C17 C16 178.48(17) . . . . ?
O2 C18 C17 C21 -3.3(3) . . . . ?
N4 C8 C5 C4 5.4(4) . . . . ?
N4 C8 C5 C6 -176.3(2) . . . . ?
N4 C14 C13 C12 71.6(3) . . . . ?
N3 C12 C13 C14 -72.4(3) . . . . ?
N1 C7 C3 C4 11.5(3) . . . . ?
N1 C7 C3 C2 -170.9(2) . . . . ?
C7 N1 C9 C10 143.50(19) . . . . ?
C7 C3 C2 C1 -179.6(2) . . . . ?
C4 C3 C2 C1 -1.8(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C3 C4 C5 C8 -179.76(18) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C8 N4 C14 C13 139.4(2) . . . . ?
C8 C5 C6 C1 -179.5(2) . . . . ?
C5 C4 C3 C7 176.88(18) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C12 N3 C21 C17 -173.7(2) . . . . ?
C9 N1 C7 C3 178.2(2) . . . . ?
C9 C10 C11 N2 -75.3(2) . . . . ?
C11 N2 C22 C19 -174.31(19) . . . . ?
C11 C10 C9 N1 72.9(2) . . . . ?
C14 N4 C8 C5 179.7(2) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C18 C19 C22 N2 -9.8(3) . . . . ?
C18 C19 C20 C15 3.1(3) . . . . ?
C18 C17 C21 N3 -10.5(3) . . . . ?
C19 C18 C17 C16 -1.7(3) . . . . ?
C19 C18 C17 C21 176.54(18) . . . . ?
C16 C17 C21 N3 167.8(2) . . . . ?
C16 C15 C20 C19 -1.1(3) . . . . ?
C17 C18 C19 C22 178.62(17) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C17 C16 C15 C20 -2.3(3) . . . . ?
C22 N2 C11 C10 -141.5(2) . . . . ?
C22 C19 C20 C15 -177.1(2) . . . . ?
C21 N3 C12 C13 -136.0(2) . . . . ?
C15 C16 C17 C18 3.8(3) . . . . ?
C15 C16 C17 C21 -174.7(2) . . . . ?
C20 C19 C22 N2 170.4(2) . . . . ?

_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 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_oh-zn2l2new
_database_code_depnum_ccdc_archive 'CCDC 2205612'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N6 O10 Zn2'
_chemical_formula_sum            'C22 H22 N6 O10 Zn2'
_chemical_formula_weight         661.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.39710(10)
_cell_length_b                   15.80160(10)
_cell_length_c                   10.07390(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.8580(10)
_cell_angle_gamma                90
_cell_volume                     1231.71(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    276(3)
_cell_measurement_theta_max      66.2600
_cell_measurement_theta_min      4.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_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  0.0108
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8384
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        66.366
_diffrn_reflns_theta_max         66.366
_diffrn_reflns_theta_min         6.369
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      276(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00 133.00   0.50    0.50    --   43.60  55.00   0.00  160
  2  ω    107.00 133.00   0.50    0.50    --   43.60  55.00  90.00   52
  3  ω     44.00 121.00   0.50    0.50    --   43.60  18.00 -90.00  154
  4  ω    -46.00 -14.00   0.50    0.50    --   43.60  55.00   0.00   64
  5  ω     96.00 177.00   0.50    0.50    --   90.00  46.00 -60.00  162
  6  ω     89.00 115.00   0.50    0.50    --   90.00  46.00 -30.00   52
  7  ω    114.00 177.00   0.50    0.50    --   90.00  46.00  60.00  126
  8  ω    127.00 158.00   0.50    0.50    --   90.00  46.00  30.00   62
  9  ω     81.00 107.00   0.50    0.50    --   90.00  46.00  60.00   52
 10  ω      1.00  32.00   0.50    0.50    --   90.00  18.00  30.00   62
 11  ω     92.00 117.00   0.50    0.50    --   90.00  46.00  30.00   50
 12  ω     83.00 109.00   0.50    0.50    --   90.00  37.00  30.00   52
 13  ω      1.00 106.00   0.50    0.50    --   90.00  37.00 -60.00  210
 14  ω    125.00 175.00   0.50    0.50    --   90.00  28.00  30.00  100
 15  ω    146.00 172.00   0.50    0.50    --   90.00  46.00 -30.00   52
 16  ω    119.00 154.00   0.50    0.50    --   90.00  46.00   0.00   70
 17  ω     50.00  85.00   0.50    0.50    --   90.00   9.00   0.00   70
 18  ω      2.00  72.00   0.50    0.50    --   90.00   9.00  30.00  140
 19  ω     86.00 178.00   0.50    0.50    --   90.00  28.00-150.00  184
 20  ω     39.00  65.00   0.50    0.50    --   90.00  46.00 120.00   52
 21  ω     84.00 158.00   0.50    0.50    --   90.00  46.00 120.00  148
 22  ω      6.00  36.00   0.50    0.50    --   90.00  46.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1369317000
_diffrn_orient_matrix_UB_12      -0.0019442000
_diffrn_orient_matrix_UB_13      0.1553837000
_diffrn_orient_matrix_UB_21      -0.0144037000
_diffrn_orient_matrix_UB_22      -0.0971673000
_diffrn_orient_matrix_UB_23      0.0016193000
_diffrn_orient_matrix_UB_31      0.1438653000
_diffrn_orient_matrix_UB_32      -0.0078233000
_diffrn_orient_matrix_UB_33      -0.0583160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2001
_reflns_number_total             2037
_reflns_odcompleteness_completeness 92.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.6960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_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) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C10(H10a,H10b), C9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C6(H6)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.93691(3) 0.53841(2) 0.33819(2) 0.03039(11) Uani 1 1 d . . . . .
O2 O 0.86906(16) 0.53326(7) 0.51498(13) 0.0325(3) Uani 1 1 d . . . . .
O3 O 0.79543(19) 0.43224(10) 0.24625(15) 0.0473(3) Uani 1 1 d . . . . .
N2 N 1.0971(2) 0.56531(10) 0.23355(16) 0.0356(3) Uani 1 1 d . . . . .
N1 N 0.7913(2) 0.64689(10) 0.27832(17) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.2978(2) 0.67615(10) 0.57603(19) 0.0553(4) Uani 1 1 d . . . . .
H1 H 0.272352 0.649856 0.635197 0.083 Uiso 1 1 calc R U . . .
C3 C 0.6333(2) 0.63136(10) 0.43697(18) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.7199(3) 0.49709(13) 0.04373(18) 0.0738(5) Uani 1 1 d . . . . .
N3 N 0.7124(2) 0.43289(12) 0.11056(19) 0.0471(4) Uani 1 1 d . . . . .
C5 C 0.6836(2) 0.54239(10) 0.64423(19) 0.0305(4) Uani 1 1 d . . . . .
C2 C 0.4886(2) 0.66596(11) 0.4551(2) 0.0342(4) Uani 1 1 d . . . . .
H2 H 0.424013 0.707522 0.391664 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6740(2) 0.66844(11) 0.3228(2) 0.0358(4) Uani 1 1 d . . . . .
H7 H 0.605713 0.714108 0.275458 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7343(2) 0.56764(10) 0.53191(18) 0.0271(3) Uani 1 1 d . . . . .
O5 O 0.6264(3) 0.37171(13) 0.0510(2) 0.0805(6) Uani 1 1 d . . . . .
C8 C 0.7637(2) 0.47501(12) 0.74632(19) 0.0338(4) Uani 1 1 d . . . . .
H8 H 0.706025 0.459124 0.804727 0.041 Uiso 1 1 calc R U . . .
C1 C 0.4402(2) 0.63993(11) 0.5643(2) 0.0368(4) Uani 1 1 d . . . . .
C6 C 0.5393(2) 0.57895(12) 0.6586(2) 0.0353(4) Uani 1 1 d . . . . .
H6 H 0.509122 0.561659 0.733982 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0519(3) 0.63221(15) 0.1218(2) 0.0494(5) Uani 1 1 d . . . . .
H11A H 0.966049 0.610529 0.032579 0.059 Uiso 1 1 calc R U . . .
H11B H 1.153902 0.647303 0.104108 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9816(3) 0.71022(14) 0.1669(3) 0.0527(6) Uani 1 1 d . . . . .
H10A H 1.057337 0.724854 0.264694 0.063 Uiso 1 1 calc R U . . .
H10B H 0.983451 0.756927 0.105071 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8008(3) 0.70008(15) 0.1606(3) 0.0565(6) Uani 1 1 d . . . . .
H9A H 0.753890 0.755561 0.165287 0.068 Uiso 1 1 calc R U . . .
H9B H 0.729474 0.674895 0.068871 0.068 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 O2 2.0715(12) . ?
Zn01 O2 2.0622(12) 3_766 ?
Zn01 O3 2.0564(15) . ?
Zn01 N2 2.0501(15) . ?
Zn01 N1 2.0551(15) . ?
O2 C4 1.325(2) . ?
O3 N3 1.271(2) . ?
N2 C8 1.276(2) 3_766 ?
N2 C11 1.483(2) . ?
N1 C7 1.277(2) . ?
N1 C9 1.481(2) . ?
O1 H1 0.8200 . ?
O1 C1 1.372(2) . ?
C3 C2 1.408(2) . ?
C3 C7 1.445(3) . ?
C3 C4 1.421(2) . ?
O4 N3 1.233(3) . ?
N3 O5 1.216(2) . ?
C5 C4 1.412(3) . ?
C5 C8 1.451(3) . ?
C5 C6 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.374(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C1 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.511(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.503(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 Zn01 O2 76.48(5) 3_766 . ?
O3 Zn01 O2 91.85(5) . 3_766 ?
O3 Zn01 O2 92.95(6) . . ?
N2 Zn01 O2 89.38(5) . 3_766 ?
N2 Zn01 O2 154.78(6) . . ?
N2 Zn01 O3 108.50(6) . . ?
N2 Zn01 N1 96.34(6) . . ?
N1 Zn01 O2 87.37(5) . . ?
N1 Zn01 O2 151.97(6) . 3_766 ?
N1 Zn01 O3 112.00(7) . . ?
Zn01 O2 Zn01 103.52(5) 3_766 . ?
C4 O2 Zn01 128.95(10) . . ?
C4 O2 Zn01 127.54(11) . 3_766 ?
N3 O3 Zn01 117.23(13) . . ?
C8 N2 Zn01 123.93(13) 3_766 . ?
C8 N2 C11 115.16(16) 3_766 . ?
C11 N2 Zn01 120.85(12) . . ?
C7 N1 Zn01 124.85(13) . . ?
C7 N1 C9 114.76(16) . . ?
C9 N1 Zn01 119.83(13) . . ?
C1 O1 H1 109.5 . . ?
C2 C3 C7 115.42(15) . . ?
C2 C3 C4 120.51(16) . . ?
C4 C3 C7 123.98(16) . . ?
O4 N3 O3 118.11(18) . . ?
O5 N3 O3 119.8(2) . . ?
O5 N3 O4 122.1(2) . . ?
C4 C5 C8 125.03(16) . . ?
C6 C5 C4 120.58(16) . . ?
C6 C5 C8 114.26(16) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 C3 121.72(17) . . ?
C1 C2 H2 119.1 . . ?
N1 C7 C3 128.67(16) . . ?
N1 C7 H7 115.7 . . ?
C3 C7 H7 115.7 . . ?
O2 C4 C3 121.37(15) . . ?
O2 C4 C5 121.72(15) . . ?
C5 C4 C3 116.91(15) . . ?
N2 C8 C5 128.49(17) 3_766 . ?
N2 C8 H8 115.8 3_766 . ?
C5 C8 H8 115.8 . . ?
O1 C1 C2 118.84(17) . . ?
O1 C1 C6 122.93(17) . . ?
C2 C1 C6 118.22(17) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 C5 122.05(17) . . ?
C1 C6 H6 119.0 . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
N2 C11 C10 111.57(17) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 C11 114.0(2) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
N1 C9 C10 113.22(17) . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?

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 O2 C4 C3 -14.8(2) . . . . ?
Zn01 O2 C4 C3 164.94(11) 3_766 . . . ?
Zn01 O2 C4 C5 164.82(12) . . . . ?
Zn01 O2 C4 C5 -15.5(2) 3_766 . . . ?
Zn01 O3 N3 O4 -1.1(3) . . . . ?
Zn01 O3 N3 O5 -179.81(17) . . . . ?
Zn01 N2 C11 C10 42.9(2) . . . . ?
Zn01 N1 C7 C3 10.0(3) . . . . ?
Zn01 N1 C9 C10 -41.7(3) . . . . ?
N2 C11 C10 C9 -73.8(2) . . . . ?
O1 C1 C6 C5 179.60(18) . . . . ?
C3 C2 C1 O1 -179.95(17) . . . . ?
C3 C2 C1 C6 0.9(3) . . . . ?
C2 C3 C7 N1 -176.17(19) . . . . ?
C2 C3 C4 O2 178.80(15) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
C7 N1 C9 C10 146.5(2) . . . . ?
C7 C3 C2 C1 -176.54(17) . . . . ?
C7 C3 C4 O2 -4.8(3) . . . . ?
C7 C3 C4 C5 175.60(16) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C4 C3 C7 N1 7.3(3) . . . . ?
C4 C5 C8 N2 9.9(3) . . . 3_766 ?
C4 C5 C6 C1 0.6(3) . . . . ?
C8 N2 C11 C10 -139.87(19) 3_766 . . . ?
C8 C5 C4 O2 -3.5(3) . . . . ?
C8 C5 C4 C3 176.10(16) . . . . ?
C8 C5 C6 C1 -175.51(17) . . . . ?
C6 C5 C4 O2 -179.16(16) . . . . ?
C6 C5 C4 C3 0.4(2) . . . . ?
C6 C5 C8 N2 -174.24(19) . . . 3_766 ?
C11 C10 C9 N1 73.9(3) . . . . ?
C9 N1 C7 C3 -178.6(2) . . . . ?

_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_zn2-no2
_database_code_depnum_ccdc_archive 'CCDC 2205623'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 N8 O14 Zn2'
_chemical_formula_sum            'C24 H28 N8 O14 Zn2'
_chemical_formula_weight         783.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.97610(10)
_cell_length_b                   8.79990(10)
_cell_length_c                   10.5943(2)
_cell_angle_alpha                98.6050(10)
_cell_angle_beta                 97.1330(10)
_cell_angle_gamma                98.8420(10)
_cell_volume                     718.204(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      66.2620
_cell_measurement_theta_min      9.1640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_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     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8217
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        66.481
_diffrn_reflns_theta_max         66.481
_diffrn_reflns_theta_min         8.563
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 127.00   0.50    0.50    --   90.00  15.00-101.00   98
  2  ω     11.00  37.00   0.50    0.50    --   90.00  15.00-101.00   52
  3  ω    -46.00 129.00   0.50    0.50    --   43.60  55.00   0.00  350
  4  ω     86.00 126.00   0.50    0.50    --   43.60  15.00-101.00   80
  5  ω    -46.00  -1.00   0.50    0.50    --   43.60  18.00   0.00   90
  6  ω     38.00  73.00   0.50    0.50    --   43.60  15.00-101.00   70
  7  ω     56.00 130.00   0.50    0.50    --   43.60  18.00   0.00  148
  8  ω    -46.00 -19.00   0.50    0.50    --   43.60  55.00 -30.00   54
  9  ω    126.00 156.00   0.50    0.50    --   90.00  46.00   0.00   60
 10  ω     53.00  82.00   0.50    0.50    --   90.00  46.00   0.00   58
 11  ω     83.00 179.00   0.50    0.50    --   90.00  46.00  90.00  192
 12  ω      1.00  54.00   0.50    0.50    --   90.00  28.00  90.00  106
 13  ω     58.00 128.00   0.50    0.50    --   90.00  28.00  90.00  140
 14  ω    133.00 177.00   0.50    0.50    --   90.00  28.00  90.00   88
 15  ω     21.00  47.00   0.50    0.50    --   90.00  46.00-150.00   52
 16  ω     78.00 150.00   0.50    0.50    --   90.00  46.00-150.00  144
 17  ω     45.00 167.00   0.50    0.50    --   90.00  46.00  30.00  244
 18  ω    121.00 171.00   0.50    0.50    --   90.00  46.00 -90.00  100
 19  ω     93.00 118.00   0.50    0.50    --   90.00  46.00 150.00   50
 20  ω     64.00  90.00   0.50    0.50    --   90.00  46.00 150.00   52
 21  ω     97.00 176.00   0.50    0.50    --   90.00  46.00-180.00  158
 22  ω     39.00  64.00   0.50    0.50    --   90.00  46.00-120.00   50
 23  ω     93.00 177.00   0.50    0.50    --   90.00  46.00-120.00  168
 24  ω    143.00 172.00   0.50    0.50    --   90.00  46.00 -60.00   58
 25  ω    139.00 164.00   0.50    0.50    --   90.00  46.00 120.00   50
 26  ω      1.00  64.00   0.50    0.50    --   90.00  18.00  30.00  126
 27  ω     84.00 109.00   0.50    0.50    --   90.00  18.00  30.00   50
 28  ω      7.00  33.00   0.50    0.50    --   90.00   9.00-180.00   52
 29  ω    139.00 171.00   0.50    0.50    --   90.00   9.00-180.00   64
 30  ω    115.00 177.00   0.50    0.50    --   90.00  18.00-120.00  124
 31  ω    107.00 179.00   0.50    0.50    --   90.00  37.00 -30.00  144
 32  ω    131.00 156.00   0.50    0.50    --   90.00  46.00 -30.00   50
 33  ω    100.00 128.00   0.50    0.50    --   90.00  46.00 -60.00   56
 34  ω     51.00  77.00   0.50    0.50    --   90.00  46.00-180.00   52
 35  ω     28.00  53.00   0.50    0.50    --   90.00  46.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0948738000
_diffrn_orient_matrix_UB_12      -0.1296733000
_diffrn_orient_matrix_UB_13      0.0388984000
_diffrn_orient_matrix_UB_21      0.1728512000
_diffrn_orient_matrix_UB_22      0.1010845000
_diffrn_orient_matrix_UB_23      -0.0079475000
_diffrn_orient_matrix_UB_31      0.0147464000
_diffrn_orient_matrix_UB_32      0.0728960000
_diffrn_orient_matrix_UB_33      0.1433719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2338
_reflns_number_total             2365
_reflns_odcompleteness_completeness 92.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.6295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00a,H00b), C00M(H00c,H00d), C00N(H00e,H00g)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L)
2.c Idealised Me refined as rotating group:
 C00O(H00i,H00j,H00m)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.50542(3) 0.64071(2) 0.61578(2) 0.01600(9) Uani 1 1 d . . . . .
O002 O 0.57104(14) 0.41937(13) 0.58135(11) 0.0161(2) Uani 1 1 d . . . . .
O003 O 0.23170(15) 0.50640(14) 0.64060(12) 0.0235(3) Uani 1 1 d . . . . .
O004 O 0.74803(15) 0.75452(14) 0.58550(12) 0.0222(3) Uani 1 1 d . . . . .
H004 H 0.747276 0.747915 0.507399 0.033 Uiso 1 1 calc R U . . .
N005 N 0.56805(17) 0.64859(16) 0.80914(13) 0.0165(3) Uani 1 1 d . . . . .
O006 O 0.22772(19) 0.26594(16) 0.66716(14) 0.0341(3) Uani 1 1 d . . . . .
N007 N 0.60912(17) 0.16635(16) 0.38301(13) 0.0164(3) Uani 1 1 d . . . . .
O008 O 1.04391(17) 0.23454(15) 1.02428(12) 0.0275(3) Uani 1 1 d . . . . .
O9 O 1.06466(17) 0.05183(15) 0.86864(13) 0.0289(3) Uani 1 1 d . . . . .
O00A O 0.2150(2) 0.44259(19) 0.82926(14) 0.0404(4) Uani 1 1 d . . . . .
N11 N 1.00368(18) 0.16463(17) 0.91282(15) 0.0203(3) Uani 1 1 d . . . . .
N10 N 0.22479(18) 0.40591(18) 0.71401(15) 0.0228(3) Uani 1 1 d . . . . .
C00D C 0.6629(2) 0.35202(19) 0.65970(16) 0.0147(3) Uani 1 1 d . . . . .
C00E C 0.6991(2) 0.41209(19) 0.79482(16) 0.0158(3) Uani 1 1 d . . . . .
C00F C 0.6385(2) 0.54722(19) 0.86018(16) 0.0171(3) Uani 1 1 d . . . . .
H00F H 0.653095 0.560864 0.949865 0.021 Uiso 1 1 calc R U . . .
C00G C 0.7303(2) 0.21601(19) 0.61365(16) 0.0157(3) Uani 1 1 d . . . . .
C00H C 0.6981(2) 0.13325(19) 0.48107(17) 0.0171(3) Uani 1 1 d . . . . .
H00H H 0.748531 0.045102 0.465581 0.021 Uiso 1 1 calc R U . . .
C00I C 0.8780(2) 0.22074(19) 0.82697(16) 0.0174(3) Uani 1 1 d . . . . .
C00J C 0.5972(2) 0.0623(2) 0.25833(17) 0.0207(4) Uani 1 1 d . . . . .
H00A H 0.485503 -0.004858 0.238780 0.025 Uiso 1 1 calc R U . . .
H00B H 0.683707 -0.003671 0.264869 0.025 Uiso 1 1 calc R U . . .
C00K C 0.8392(2) 0.15443(19) 0.69903(17) 0.0176(3) Uani 1 1 d . . . . .
H00K H 0.885648 0.067808 0.668585 0.021 Uiso 1 1 calc R U . . .
C00L C 0.8064(2) 0.34580(19) 0.87668(16) 0.0171(3) Uani 1 1 d . . . . .
H00L H 0.829734 0.385733 0.964612 0.021 Uiso 1 1 calc R U . . .
C00M C 0.5342(2) 0.7808(2) 0.90044(17) 0.0225(4) Uani 1 1 d . . . . .
H00C H 0.633843 0.863371 0.917256 0.027 Uiso 1 1 calc R U . . .
H00D H 0.517705 0.746414 0.981578 0.027 Uiso 1 1 calc R U . . .
C00N C 0.6225(2) 0.1539(2) 0.14890(16) 0.0187(4) Uani 1 1 d . . . . .
H00E H 0.717873 0.239718 0.178648 0.022 Uiso 1 1 calc R U . . .
H00G H 0.653233 0.086222 0.077660 0.022 Uiso 1 1 calc R U . . .
C00O C 0.9064(2) 0.7179(2) 0.6438(2) 0.0290(4) Uani 1 1 d . . . . .
H00I H 0.918350 0.615024 0.605273 0.044 Uiso 1 1 calc R U . . .
H00J H 0.905559 0.721992 0.734811 0.044 Uiso 1 1 calc R U . . .
H00M H 1.000980 0.792403 0.630341 0.044 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 O002 2.0657(11) 2_666 ?
Zn01 O002 2.0854(11) . ?
Zn01 O003 2.3822(12) . ?
Zn01 O004 2.1224(12) . ?
Zn01 N005 2.0355(14) . ?
Zn01 N007 2.0471(13) 2_666 ?
O002 C00D 1.3065(19) . ?
O003 N10 1.262(2) . ?
O004 H004 0.8200 . ?
O004 C00O 1.440(2) . ?
N005 C00F 1.275(2) . ?
N005 C00M 1.479(2) . ?
O006 N10 1.262(2) . ?
N007 C00H 1.280(2) . ?
N007 C00J 1.474(2) . ?
O008 N11 1.226(2) . ?
O9 N11 1.227(2) . ?
O00A N10 1.231(2) . ?
N11 C00I 1.461(2) . ?
C00D C00E 1.427(2) . ?
C00D C00G 1.431(2) . ?
C00E C00F 1.463(2) . ?
C00E C00L 1.395(2) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.455(3) . ?
C00G C00K 1.401(2) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.370(3) . ?
C00I C00L 1.382(2) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00N 1.524(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00N 1.521(2) 2_666 ?
C00N H00E 0.9700 . ?
C00N H00G 0.9700 . ?
C00O H00I 0.9600 . ?
C00O H00J 0.9600 . ?
C00O H00M 0.9600 . ?

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
O002 Zn01 O002 79.26(5) 2_666 . ?
O002 Zn01 O003 85.37(4) . . ?
O002 Zn01 O003 87.39(4) 2_666 . ?
O002 Zn01 O004 90.31(5) 2_666 . ?
O002 Zn01 O004 93.27(5) . . ?
O004 Zn01 O003 177.51(5) . . ?
N005 Zn01 O002 167.42(5) . 2_666 ?
N005 Zn01 O002 89.82(5) . . ?
N005 Zn01 O003 85.52(5) . . ?
N005 Zn01 O004 96.57(5) . . ?
N005 Zn01 N007 99.98(5) . 2_666 ?
N007 Zn01 O002 89.82(5) 2_666 2_666 ?
N007 Zn01 O002 166.19(5) 2_666 . ?
N007 Zn01 O003 85.72(5) 2_666 . ?
N007 Zn01 O004 95.23(5) 2_666 . ?
Zn01 O002 Zn01 100.74(5) 2_666 . ?
C00D O002 Zn01 128.36(10) . . ?
C00D O002 Zn01 129.86(10) . 2_666 ?
N10 O003 Zn01 118.81(10) . . ?
Zn01 O004 H004 107.9 . . ?
C00O O004 Zn01 122.00(11) . . ?
C00O O004 H004 109.5 . . ?
C00F N005 Zn01 124.76(12) . . ?
C00F N005 C00M 115.71(14) . . ?
C00M N005 Zn01 119.52(10) . . ?
C00H N007 Zn01 124.98(12) . 2_666 ?
C00H N007 C00J 117.25(14) . . ?
C00J N007 Zn01 117.67(10) . 2_666 ?
O008 N11 O9 123.85(14) . . ?
O008 N11 C00I 118.01(14) . . ?
O9 N11 C00I 118.13(15) . . ?
O003 N10 O006 118.79(15) . . ?
O00A N10 O003 121.04(16) . . ?
O00A N10 O006 120.18(16) . . ?
O002 C00D C00E 120.80(14) . . ?
O002 C00D C00G 121.48(15) . . ?
C00E C00D C00G 117.72(14) . . ?
C00D C00E C00F 125.71(14) . . ?
C00L C00E C00D 120.48(15) . . ?
C00L C00E C00F 113.76(15) . . ?
N005 C00F C00E 127.91(15) . . ?
N005 C00F H00F 116.0 . . ?
C00E C00F H00F 116.0 . . ?
C00D C00G C00H 125.39(14) . . ?
C00K C00G C00D 119.71(15) . . ?
C00K C00G C00H 114.89(15) . . ?
N007 C00H C00G 128.23(15) . . ?
N007 C00H H00H 115.9 . . ?
C00G C00H H00H 115.9 . . ?
C00K C00I N11 120.13(15) . . ?
C00K C00I C00L 121.35(15) . . ?
C00L C00I N11 118.45(15) . . ?
N007 C00J H00A 109.3 . . ?
N007 C00J H00B 109.3 . . ?
N007 C00J C00N 111.77(14) . . ?
H00A C00J H00B 107.9 . . ?
C00N C00J H00A 109.3 . . ?
C00N C00J H00B 109.3 . . ?
C00G C00K H00K 119.7 . . ?
C00I C00K C00G 120.57(15) . . ?
C00I C00K H00K 119.7 . . ?
C00E C00L H00L 120.0 . . ?
C00I C00L C00E 119.93(16) . . ?
C00I C00L H00L 120.0 . . ?
N005 C00M H00C 108.9 . . ?
N005 C00M H00D 108.9 . . ?
N005 C00M C00N 113.26(14) . 2_666 ?
H00C C00M H00D 107.7 . . ?
C00N C00M H00C 108.9 2_666 . ?
C00N C00M H00D 108.9 2_666 . ?
C00J C00N H00E 108.7 . . ?
C00J C00N H00G 108.7 . . ?
C00M C00N C00J 114.21(15) 2_666 . ?
C00M C00N H00E 108.7 2_666 . ?
C00M C00N H00G 108.7 2_666 . ?
H00E C00N H00G 107.6 . . ?
O004 C00O H00I 109.5 . . ?
O004 C00O H00J 109.5 . . ?
O004 C00O H00M 109.5 . . ?
H00I C00O H00J 109.5 . . ?
H00I C00O H00M 109.5 . . ?
H00J C00O H00M 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O002 C00D C00E -178.98(11) 2_666 . . . ?
Zn01 O002 C00D C00E 15.0(2) . . . . ?
Zn01 O002 C00D C00G -165.20(11) . . . . ?
Zn01 O002 C00D C00G 0.9(2) 2_666 . . . ?
Zn01 O003 N10 O006 -89.83(16) . . . . ?
Zn01 O003 N10 O00A 90.34(17) . . . . ?
Zn01 N005 C00F C00E 4.3(3) . . . . ?
Zn01 N005 C00M C00N 31.6(2) . . . 2_666 ?
Zn01 N007 C00H C00G 3.8(3) 2_666 . . . ?
Zn01 N007 C00J C00N 41.25(17) 2_666 . . . ?
O002 C00D C00E C00F 1.3(3) . . . . ?
O002 C00D C00E C00L -175.82(15) . . . . ?
O002 C00D C00G C00H -3.8(3) . . . . ?
O002 C00D C00G C00K 175.03(15) . . . . ?
N007 C00J C00N C00M -78.00(18) . . . 2_666 ?
O008 N11 C00I C00K 174.77(15) . . . . ?
O008 N11 C00I C00L -2.3(2) . . . . ?
O9 N11 C00I C00K -4.1(2) . . . . ?
O9 N11 C00I C00L 178.79(15) . . . . ?
N11 C00I C00K C00G -174.49(15) . . . . ?
N11 C00I C00L C00E 173.70(15) . . . . ?
C00D C00E C00F N005 -12.1(3) . . . . ?
C00D C00E C00L C00I -0.2(2) . . . . ?
C00D C00G C00H N007 1.3(3) . . . . ?
C00D C00G C00K C00I 1.8(2) . . . . ?
C00E C00D C00G C00H 176.07(15) . . . . ?
C00E C00D C00G C00K -5.1(2) . . . . ?
C00F N005 C00M C00N -149.39(16) . . . 2_666 ?
C00F C00E C00L C00I -177.69(15) . . . . ?
C00G C00D C00E C00F -178.51(15) . . . . ?
C00G C00D C00E C00L 4.3(2) . . . . ?
C00H N007 C00J C00N -135.22(16) . . . . ?
C00H C00G C00K C00I -179.23(15) . . . . ?
C00J N007 C00H C00G 179.96(16) . . . . ?
C00K C00G C00H N007 -177.53(16) . . . . ?
C00K C00I C00L C00E -3.3(3) . . . . ?
C00L C00E C00F N005 165.29(17) . . . . ?
C00L C00I C00K C00G 2.5(3) . . . . ?
C00M N005 C00F C00E -174.73(16) . . . . ?

_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_br-zn2l2new
_database_code_depnum_ccdc_archive 'CCDC 2205618'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Br2 N4 O4 Zn2, 2(N O3)'
_chemical_formula_sum            'C24 H23.84 Br2 N4 O10 Zn2'
_chemical_formula_weight         818.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.50810(10)
_cell_length_b                   17.08160(10)
_cell_length_c                   9.70880(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.2460(10)
_cell_angle_gamma                90
_cell_volume                     1367.61(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8823
_cell_measurement_temperature    271.26(13)
_cell_measurement_theta_max      66.4440
_cell_measurement_theta_min      6.1710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10694
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.465
_diffrn_reflns_theta_max         66.465
_diffrn_reflns_theta_min         5.367
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      271.26(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 131.00   0.50    0.50    --   43.60  53.00  66.00   86
  2  ω    -46.00  84.00   0.50    0.50    --   43.60  53.00  66.00  260
  3  ω     28.00  54.00   0.50    0.50    --   43.60   9.00-180.00   52
  4  ω    -43.00  15.00   0.50    0.50    --   43.60   9.00-180.00  116
  5  ω    124.00 150.00   0.50    0.50    --   90.00  53.00  66.00   52
  6  ω    106.00 132.00   0.50    0.50    --   90.00  18.00 -60.00   52
  7  ω     43.00 179.00   0.50    0.50    --   90.00  46.00 150.00  272
  8  ω     78.00 179.00   0.50    0.50    --   90.00  28.00   0.00  202
  9  ω     23.00  64.00   0.50    0.50    --   90.00   9.00 -30.00   82
 10  ω     97.00 146.00   0.50    0.50    --   90.00  18.00 -90.00   98
 11  ω      1.00  79.00   0.50    0.50    --   90.00  18.00-180.00  156
 12  ω     83.00 109.00   0.50    0.50    --   90.00  18.00-180.00   52
 13  ω    137.00 163.00   0.50    0.50    --   90.00  18.00-180.00   52
 14  ω      1.00  79.00   0.50    0.50    --   90.00  46.00-150.00  156
 15  ω    149.00 176.00   0.50    0.50    --   90.00  46.00-150.00   54
 16  ω     79.00 128.00   0.50    0.50    --   90.00  37.00  90.00   98
 17  ω    141.00 167.00   0.50    0.50    --   90.00  37.00  90.00   52
 18  ω      3.00  38.00   0.50    0.50    --   90.00  18.00 -60.00   70
 19  ω     83.00 108.00   0.50    0.50    --   90.00  53.00  66.00   50
 20  ω    114.00 165.00   0.50    0.50    --   90.00  37.00 -60.00  102
 21  ω      2.00  32.00   0.50    0.50    --   90.00  37.00  30.00   60
 22  ω    151.00 176.00   0.50    0.50    --   90.00  37.00  30.00   50
 23  ω     33.00  67.00   0.50    0.50    --   90.00  46.00  60.00   68
 24  ω    150.00 175.00   0.50    0.50    --   90.00  46.00  60.00   50
 25  ω      1.00  26.00   0.50    0.50    --   90.00  18.00  30.00   50
 26  ω     39.00  65.00   0.50    0.50    --   90.00  53.00  66.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771366000
_diffrn_orient_matrix_UB_12      -0.0662905000
_diffrn_orient_matrix_UB_13      -0.0687448000
_diffrn_orient_matrix_UB_21      -0.0933239000
_diffrn_orient_matrix_UB_22      0.0280937000
_diffrn_orient_matrix_UB_23      -0.1484215000
_diffrn_orient_matrix_UB_31      0.1422969000
_diffrn_orient_matrix_UB_32      0.0542980000
_diffrn_orient_matrix_UB_33      -0.0071204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2283
_reflns_number_total             2372
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.080
_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)+(0.0477P)²+1.2012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00I) = Uanis(O00J)
Uanis(C00M) = Uanis(C00L)
Uanis(C1) = Uanis(C00K)
3. Others
 Sof(O00J)=1-FVAR(1)
 Sof(O00I)=FVAR(1)
 Sof(H00F)=Sof(H00I)=Sof(C00M)=Sof(H00N)=Sof(H00O)=1-FVAR(2)
 Sof(H00D)=Sof(H00E)=Sof(C00L)=Sof(H00L)=Sof(H00M)=FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(3)
 Sof(C00K)=Sof(H00J)=Sof(H00K)=FVAR(3)
4.a Rotating group:
 O004(H00A,H00B)
4.b Secondary CH2 refined with riding coordinates:
 C00J(H00D,H00E), C00J(H00F,H00I), C00K(H00J,H00K), C00L(H00L,H00M), C00M(H00N,
 H00O), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00G(H00G), C00H(H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.99945(4) 0.58598(2) 0.43027(3) 0.03116(13) Uani 1 1 d . . . . .
Br02 Br 0.13821(4) 0.46010(2) 0.15225(4) 0.05543(15) Uani 1 1 d . . . . .
O003 O 0.8503(2) 0.49184(10) 0.43764(18) 0.0318(4) Uani 1 1 d . . . . .
O004 O 0.9364(3) 0.65741(12) 0.5746(2) 0.0481(5) Uani 1 1 d . . . . .
H00A H 0.920475 0.703485 0.540620 0.072 Uiso 1 1 d R U . . .
H00B H 1.016255 0.662189 0.646770 0.072 Uiso 1 1 d R U . . .
N005 N 0.8450(3) 0.62018(12) 0.2421(2) 0.0338(5) Uani 1 1 d . . . . .
N006 N 0.7977(3) 0.35919(14) 0.6044(2) 0.0420(5) Uani 1 1 d . . . . .
O007 O 0.8628(3) 0.80566(14) 0.4840(3) 0.0604(6) Uani 1 1 d . . . . .
C008 C 0.6958(3) 0.48444(14) 0.3740(3) 0.0294(5) Uani 1 1 d . . . . .
C009 C 0.7022(3) 0.59312(15) 0.1954(3) 0.0362(6) Uani 1 1 d . . . . .
H009 H 0.642265 0.615063 0.111070 0.043 Uiso 1 1 calc R U . . .
C00A C 0.6208(3) 0.53238(14) 0.2568(3) 0.0329(5) Uani 1 1 d . . . . .
C00B C 0.5959(3) 0.42828(14) 0.4200(3) 0.0318(5) Uani 1 1 d . . . . .
C00C C 0.4312(3) 0.42258(16) 0.3536(3) 0.0378(6) Uani 1 1 d . . . . .
H00C H 0.366863 0.386793 0.386911 0.045 Uiso 1 1 calc R U . . .
C00D C 0.3629(3) 0.46936(16) 0.2393(3) 0.0404(6) Uani 1 1 d . . . . .
N00E N 0.7335(4) 0.81161(18) 0.3888(3) 0.0551(7) Uani 1 1 d . . . . .
O00F O 0.6437(4) 0.7537(2) 0.3553(4) 0.0944(10) Uani 1 1 d . . . . .
C00G C 0.4558(3) 0.52294(16) 0.1895(3) 0.0402(6) Uani 1 1 d . . . . .
H00G H 0.409018 0.553255 0.110451 0.048 Uiso 1 1 calc R U . . .
C00H C 0.6524(3) 0.37343(16) 0.5363(3) 0.0364(6) Uani 1 1 d . . . . .
H00H H 0.572192 0.345198 0.564566 0.044 Uiso 1 1 calc R U . . .
O00I O 0.6900(6) 0.8673(4) 0.3177(6) 0.0708(14) Uani 0.706(10) 1 d . . P A 1
C00J C 0.8880(4) 0.68576(17) 0.1588(3) 0.0441(6) Uani 1 1 d . . . . .
H00D H 0.862105 0.734668 0.198967 0.053 Uiso 0.800(5) 1 calc R U P B 1
H00E H 0.821554 0.682451 0.062219 0.053 Uiso 0.800(5) 1 calc R U P B 1
H00F H 0.801233 0.724090 0.142084 0.053 Uiso 0.200(5) 1 calc R U P B 2
H00I H 0.896070 0.666058 0.067079 0.053 Uiso 0.200(5) 1 calc R U P B 2
C00K C 0.8215(6) 0.2913(4) 0.7061(6) 0.0456(14) Uani 0.797(16) 1 d . . P C 1
H00J H 0.863242 0.246792 0.664257 0.055 Uiso 0.797(16) 1 calc R U P C 1
H00K H 0.718052 0.276552 0.723548 0.055 Uiso 0.797(16) 1 calc R U P C 1
C00L C 1.0611(4) 0.6873(2) 0.1546(4) 0.0395(8) Uani 0.800(5) 1 d . . P B 1
H00L H 1.073804 0.724556 0.082783 0.047 Uiso 0.800(5) 1 calc R U P B 1
H00M H 1.090171 0.636053 0.125553 0.047 Uiso 0.800(5) 1 calc R U P B 1
O00J O 0.7262(16) 0.8977(8) 0.3755(16) 0.0708(14) Uani 0.294(10) 1 d . . P A 2
C00M C 1.0501(17) 0.7271(8) 0.2322(15) 0.0395(8) Uani 0.200(5) 1 d . . P B 2
H00N H 1.064163 0.771676 0.174432 0.047 Uiso 0.200(5) 1 calc R U P B 2
H00O H 1.040414 0.747219 0.323137 0.047 Uiso 0.200(5) 1 calc R U P B 2
C1 C 0.803(3) 0.3211(16) 0.744(3) 0.0456(14) Uani 0.203(16) 1 d . . P C 2
H1A H 0.811262 0.359697 0.818204 0.055 Uiso 0.203(16) 1 calc R U P C 2
H1B H 0.707722 0.289034 0.738411 0.055 Uiso 0.203(16) 1 calc R U P C 2


_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 2.0606(17) . ?
Zn01 O003 2.0587(17) 3_766 ?
Zn01 O004 2.028(2) . ?
Zn01 N005 2.055(2) . ?
Zn01 N006 2.063(2) 3_766 ?
Br02 C00D 1.897(3) . ?
O003 C008 1.314(3) . ?
O004 H00A 0.8514 . ?
O004 H00B 0.8513 . ?
N005 C009 1.275(4) . ?
N005 C00J 1.479(3) . ?
N006 C00H 1.274(4) . ?
N006 C00K 1.504(5) . ?
N006 C1 1.490(19) . ?
O007 N00E 1.255(4) . ?
C008 C00A 1.419(4) . ?
C008 C00B 1.424(4) . ?
C009 H009 0.9300 . ?
C009 C00A 1.454(4) . ?
C00A C00G 1.405(4) . ?
C00B C00C 1.395(4) . ?
C00B C00H 1.455(4) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.374(4) . ?
C00D C00G 1.373(4) . ?
N00E O00F 1.243(4) . ?
N00E O00I 1.181(5) . ?
N00E O00J 1.476(14) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00J H00D 0.9700 . ?
C00J H00E 0.9700 . ?
C00J H00F 0.9700 . ?
C00J H00I 0.9700 . ?
C00J C00L 1.484(4) . ?
C00J C00M 1.558(15) . ?
C00K H00J 0.9700 . ?
C00K H00K 0.9700 . ?
C00K C00L 1.515(7) 3_766 ?
C00L H00L 0.9700 . ?
C00L H00M 0.9700 . ?
C00M H00N 0.9700 . ?
C00M H00O 0.9700 . ?
C00M C1 1.46(3) 3_766 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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 O003 76.56(7) 3_766 . ?
O003 Zn01 N006 155.11(9) . 3_766 ?
O003 Zn01 N006 88.77(8) 3_766 3_766 ?
O004 Zn01 O003 100.11(8) . . ?
O004 Zn01 O003 100.79(8) . 3_766 ?
O004 Zn01 N005 102.90(9) . . ?
O004 Zn01 N006 102.35(10) . 3_766 ?
N005 Zn01 O003 89.33(8) . . ?
N005 Zn01 O003 154.21(8) . 3_766 ?
N005 Zn01 N006 95.95(9) . 3_766 ?
Zn01 O003 Zn01 103.44(7) 3_766 . ?
C008 O003 Zn01 128.81(15) . 3_766 ?
C008 O003 Zn01 127.74(15) . . ?
Zn01 O004 H00A 109.4 . . ?
Zn01 O004 H00B 109.4 . . ?
H00A O004 H00B 104.4 . . ?
C009 N005 Zn01 123.95(17) . . ?
C009 N005 C00J 114.9(2) . . ?
C00J N005 Zn01 120.77(17) . . ?
C00H N006 Zn01 124.97(18) . 3_766 ?
C00H N006 C00K 116.4(3) . . ?
C00H N006 C1 111.3(9) . . ?
C00K N006 Zn01 118.3(2) . 3_766 ?
O003 C008 C00A 121.4(2) . . ?
O003 C008 C00B 121.5(2) . . ?
C00A C008 C00B 117.1(2) . . ?
N005 C009 H009 115.8 . . ?
N005 C009 C00A 128.4(2) . . ?
C00A C009 H009 115.8 . . ?
C008 C00A C009 125.1(2) . . ?
C00G C00A C008 120.5(2) . . ?
C00G C00A C009 114.4(2) . . ?
C008 C00B C00H 124.7(2) . . ?
C00C C00B C008 120.7(2) . . ?
C00C C00B C00H 114.6(2) . . ?
C00B C00C H00C 119.7 . . ?
C00D C00C C00B 120.6(2) . . ?
C00D C00C H00C 119.7 . . ?
C00C C00D Br02 119.4(2) . . ?
C00G C00D Br02 120.2(2) . . ?
C00G C00D C00C 120.4(3) . . ?
O007 N00E O00J 98.9(6) . . ?
O00F N00E O007 120.0(3) . . ?
O00F N00E O00J 139.4(6) . . ?
O00I N00E O007 126.0(4) . . ?
O00I N00E O00F 113.8(5) . . ?
C00A C00G H00G 119.7 . . ?
C00D C00G C00A 120.6(3) . . ?
C00D C00G H00G 119.7 . . ?
N006 C00H C00B 128.2(2) . . ?
N006 C00H H00H 115.9 . . ?
C00B C00H H00H 115.9 . . ?
N005 C00J H00D 108.7 . . ?
N005 C00J H00E 108.7 . . ?
N005 C00J H00F 108.8 . . ?
N005 C00J H00I 108.8 . . ?
N005 C00J C00L 114.1(2) . . ?
N005 C00J C00M 113.8(5) . . ?
H00D C00J H00E 107.6 . . ?
H00F C00J H00I 107.7 . . ?
C00L C00J H00D 108.7 . . ?
C00L C00J H00E 108.7 . . ?
C00M C00J H00F 108.8 . . ?
C00M C00J H00I 108.8 . . ?
N006 C00K H00J 109.5 . . ?
N006 C00K H00K 109.5 . . ?
N006 C00K C00L 110.7(4) . 3_766 ?
H00J C00K H00K 108.1 . . ?
C00L C00K H00J 109.5 3_766 . ?
C00L C00K H00K 109.5 3_766 . ?
C00J C00L C00K 114.9(4) . 3_766 ?
C00J C00L H00L 108.5 . . ?
C00J C00L H00M 108.5 . . ?
C00K C00L H00L 108.5 3_766 . ?
C00K C00L H00M 108.5 3_766 . ?
H00L C00L H00M 107.5 . . ?
C00J C00M H00N 108.2 . . ?
C00J C00M H00O 108.2 . . ?
H00N C00M H00O 107.4 . . ?
C1 C00M C00J 116.3(14) 3_766 . ?
C1 C00M H00N 108.2 3_766 . ?
C1 C00M H00O 108.2 3_766 . ?
N006 C1 H1A 111.1 . . ?
N006 C1 H1B 111.1 . . ?
C00M C1 N006 103.1(17) 3_766 . ?
C00M C1 H1A 111.1 3_766 . ?
C00M C1 H1B 111.1 3_766 . ?
H1A C1 H1B 109.1 . . ?

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 O003 C008 C00A -162.07(17) 3_766 . . . ?
Zn01 O003 C008 C00A 18.8(3) . . . . ?
Zn01 O003 C008 C00B 18.3(3) 3_766 . . . ?
Zn01 O003 C008 C00B -160.79(17) . . . . ?
Zn01 N005 C009 C00A -2.9(4) . . . . ?
Zn01 N005 C00J C00L 39.9(3) . . . . ?
Zn01 N005 C00J C00M -3.8(7) . . . . ?
Zn01 N006 C00H C00B 1.5(4) 3_766 . . . ?
Zn01 N006 C00K C00L 50.4(6) 3_766 . . 3_766 ?
Zn01 N006 C1 C00M -49(2) 3_766 . . 3_766 ?
Br02 C00D C00G C00A 177.4(2) . . . . ?
O003 C008 C00A C009 -0.1(4) . . . . ?
O003 C008 C00A C00G 179.4(2) . . . . ?
O003 C008 C00B C00C 178.3(2) . . . . ?
O003 C008 C00B C00H -1.5(4) . . . . ?
N005 C009 C00A C008 -8.5(4) . . . . ?
N005 C009 C00A C00G 172.0(3) . . . . ?
N005 C00J C00L C00K -70.2(4) . . . 3_766 ?
N005 C00J C00M C1 62.7(14) . . . 3_766 ?
C008 C00A C00G C00D 2.6(4) . . . . ?
C008 C00B C00C C00D 2.1(4) . . . . ?
C008 C00B C00H N006 -9.1(4) . . . . ?
C009 N005 C00J C00L -146.5(3) . . . . ?
C009 N005 C00J C00M 169.8(6) . . . . ?
C009 C00A C00G C00D -177.9(2) . . . . ?
C00A C008 C00B C00C -1.3(3) . . . . ?
C00A C008 C00B C00H 178.9(2) . . . . ?
C00B C008 C00A C009 179.6(2) . . . . ?
C00B C008 C00A C00G -1.0(4) . . . . ?
C00B C00C C00D Br02 -179.8(2) . . . . ?
C00B C00C C00D C00G -0.5(4) . . . . ?
C00C C00B C00H N006 171.1(3) . . . . ?
C00C C00D C00G C00A -1.8(4) . . . . ?
C00H N006 C00K C00L -136.0(4) . . . 3_766 ?
C00H N006 C1 C00M 150.3(11) . . . 3_766 ?
C00H C00B C00C C00D -178.1(2) . . . . ?
C00J N005 C009 C00A -176.3(3) . . . . ?
C00K N006 C00H C00B -171.7(4) . . . . ?
C1 N006 C00H C00B 160.7(13) . . . . ?

_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 3.010
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_cl-zn2-(no3)
_database_code_depnum_ccdc_archive 'CCDC 2205619'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cl2 N4 O4 Zn2, 2(N O3)'
_chemical_formula_sum            'C22 H24 Cl2 N6 O10 Zn2'
_chemical_formula_weight         734.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.37106(7)
_cell_length_b                   17.24574(11)
_cell_length_c                   9.47691(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.3664(8)
_cell_angle_gamma                90
_cell_volume                     1319.226(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13998
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      66.5340
_cell_measurement_theta_min      4.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_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  0.0166
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17264
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         6.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 133.00   0.50    0.50    --   43.60  55.00 -90.00  116
  2  ω     69.00 133.00   0.50    0.50    --   43.60  37.00  60.00  128
  3  ω     19.00  51.00   0.50    0.50    --   43.60  37.00  60.00   64
  4  ω      4.00  70.00   0.50    0.50    --   43.60  55.00 -90.00  132
  5  ω    102.00 133.00   0.50    0.50    --   43.60  55.00 -60.00   62
  6  ω    -44.00 133.00   0.50    0.50    --   43.60  55.00   0.00  354
  7  ω     35.00  61.00   0.50    0.50    --   90.00  46.00   0.00   52
  8  ω     75.00 110.00   0.50    0.50    --   90.00  46.00-150.00   70
  9  ω     54.00  80.00   0.50    0.50    --   90.00  37.00-180.00   52
 10  ω    138.00 164.00   0.50    0.50    --   90.00  46.00  60.00   52
 11  ω      1.00  69.00   0.50    0.50    --   90.00   9.00-150.00  136
 12  ω    118.00 172.00   0.50    0.50    --   90.00  46.00-150.00  108
 13  ω    142.00 178.00   0.50    0.50    --   90.00  28.00-120.00   72
 14  ω     36.00 101.00   0.50    0.50    --   90.00  18.00 150.00  130
 15  ω     74.00 122.00   0.50    0.50    --   90.00  46.00  60.00   96
 16  ω    100.00 172.00   0.50    0.50    --   90.00  46.00 -90.00  144
 17  ω     76.00 118.00   0.50    0.50    --   90.00  46.00  90.00   84
 18  ω     15.00  40.00   0.50    0.50    --   90.00  46.00  90.00   50
 19  ω    114.00 174.00   0.50    0.50    --   90.00  46.00 -30.00  120
 20  ω     15.00  41.00   0.50    0.50    --   90.00  37.00  30.00   52
 21  ω     81.00 106.00   0.50    0.50    --   90.00  37.00  30.00   50
 22  ω    133.00 163.00   0.50    0.50    --   90.00  37.00  30.00   60
 23  ω      3.00  64.00   0.50    0.50    --   90.00  46.00  60.00  122
 24  ω    125.00 178.00   0.50    0.50    --   90.00   9.00-150.00  106
 25  ω    102.00 130.00   0.50    0.50    --   90.00  28.00   0.00   56
 26  ω      1.00 112.00   0.50    0.50    --   90.00  28.00-120.00  222
 27  ω    123.00 179.00   0.50    0.50    --   90.00  46.00 -60.00  112
 28  ω     83.00 179.00   0.50    0.50    --   90.00  46.00 120.00  192
 29  ω     17.00  42.00   0.50    0.50    --   90.00  37.00   0.00   50
 30  ω    106.00 131.00   0.50    0.50    --   90.00  18.00 150.00   50
 31  ω     12.00  37.00   0.50    0.50    --   90.00  46.00 -60.00   50
 32  ω    101.00 172.00   0.50    0.50    --   90.00  46.00   0.00  142
 33  ω    139.00 164.00   0.50    0.50    --   90.00  37.00   0.00   50
 34  ω    134.00 159.00   0.50    0.50    --   90.00  46.00  30.00   50
 35  ω     54.00  80.00   0.50    0.50    --   90.00  46.00-180.00   52
 36  ω    118.00 161.00   0.50    0.50    --   90.00  46.00-180.00   86
 37  ω     32.00  61.00   0.50    0.50    --   90.00  46.00 -90.00   58
 38  ω      1.00  43.00   0.50    0.50    --   90.00  37.00-180.00   84
 39  ω      4.00 173.00   0.50    0.50    --   90.00  53.00 119.66  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0785379000
_diffrn_orient_matrix_UB_12      -0.0784491000
_diffrn_orient_matrix_UB_13      0.0579526000
_diffrn_orient_matrix_UB_21      -0.0845098000
_diffrn_orient_matrix_UB_22      -0.0380546000
_diffrn_orient_matrix_UB_23      -0.1480222000
_diffrn_orient_matrix_UB_31      0.1521061000
_diffrn_orient_matrix_UB_32      0.0193831000
_diffrn_orient_matrix_UB_33      -0.0560775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2257
_reflns_number_total             2299
_reflns_odcompleteness_completeness 98.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.058
_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)+(0.0242P)²+1.0798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10A) = Uanis(C10)
Uanis(C9A) = Uanis(C9)
3. Others
 Sof(H11C)=Sof(H11D)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(2)
4.a Rotating group:
 O2W(H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C11(H11C,H11D), C10(H10A,H10B), C10A(H10C,H10D),
 C9A(H9AA,H9AB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C6(H6), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.00337(3) 0.08473(2) 0.07338(2) 0.02253(9) Uani 1 1 d . . . . .
Cl1 Cl -0.86644(5) 0.03667(3) -0.34717(6) 0.04038(14) Uani 1 1 d . . . . .
O1 O -0.15309(14) 0.00916(6) -0.06540(13) 0.0229(3) Uani 1 1 d . . . . .
O2W O 0.06572(16) 0.15348(7) -0.07643(14) 0.0315(3) Uani 1 1 d . . . . .
H2WA H 0.076010 0.199984 -0.045531 0.047 Uiso 1 1 d R U . . .
H2WB H -0.014211 0.155095 -0.153561 0.047 Uiso 1 1 d R U . . .
O4 O -0.37325(17) 0.19905(8) -0.48476(16) 0.0393(3) Uani 1 1 d . . . . .
N2 N -0.20141(19) 0.14052(9) 0.10632(17) 0.0314(4) Uani 1 1 d . . . . .
N1 N 0.16195(18) 0.11630(8) 0.26971(15) 0.0239(3) Uani 1 1 d . . . . .
N3 N -0.2391(2) 0.19346(9) -0.38738(17) 0.0316(4) Uani 1 1 d . . . . .
O3 O -0.14913(19) 0.25176(9) -0.35051(18) 0.0486(4) Uani 1 1 d . . . . .
O5 O -0.1976(2) 0.13027(9) -0.32774(18) 0.0500(4) Uani 1 1 d . . . . .
C4 C -0.3118(2) 0.01677(9) -0.13101(18) 0.0216(3) Uani 1 1 d . . . . .
C2 C -0.5601(2) -0.02215(10) -0.3197(2) 0.0287(4) Uani 1 1 d . . . . .
H2 H -0.609553 -0.052385 -0.400756 0.034 Uiso 1 1 calc R U . . .
C7 C -0.3518(2) 0.12656(10) 0.03643(19) 0.0269(4) Uani 1 1 d . . . . .
H7 H -0.432372 0.154610 0.065633 0.032 Uiso 1 1 calc R U . . .
C6 C -0.5816(2) 0.07709(10) -0.1502(2) 0.0270(4) Uani 1 1 d . . . . .
H6 H -0.646252 0.112308 -0.115441 0.032 Uiso 1 1 calc R U . . .
C3 C -0.3904(2) -0.03048(10) -0.25211(19) 0.0241(4) Uani 1 1 d . . . . .
C5 C -0.4116(2) 0.07224(10) -0.08288(19) 0.0233(3) Uani 1 1 d . . . . .
C1 C -0.6540(2) 0.03031(11) -0.2673(2) 0.0290(4) Uani 1 1 d . . . . .
C9 C -0.1735(3) 0.20689(19) 0.2114(3) 0.0317(7) Uani 0.832(8) 1 d . . P A 1
H9A H -0.278583 0.223240 0.226507 0.038 Uiso 0.832(8) 1 calc R U P A 1
H9B H -0.127045 0.250278 0.170506 0.038 Uiso 0.832(8) 1 calc R U P A 1
C8 C 0.3088(2) 0.08962(10) 0.31707(19) 0.0259(4) Uani 1 1 d . . . . .
H8 H 0.371562 0.110817 0.404453 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1214(2) 0.18056(11) 0.3579(2) 0.0312(4) Uani 1 1 d . . . . .
H11A H 0.151939 0.229247 0.320848 0.037 Uiso 0.825(4) 1 calc R U P B 1
H11B H 0.187606 0.174987 0.458185 0.037 Uiso 0.825(4) 1 calc R U P B 1
H11C H 0.211499 0.217777 0.377654 0.037 Uiso 0.175(4) 1 calc R U P B 2
H11D H 0.113451 0.160013 0.451048 0.037 Uiso 0.175(4) 1 calc R U P B 2
C10 C -0.0567(3) 0.18402(13) 0.3567(2) 0.0281(5) Uani 0.825(4) 1 d . . P A 1
H10A H -0.068971 0.220887 0.430441 0.034 Uiso 0.825(4) 1 calc R U P B 1
H10B H -0.089640 0.133552 0.384406 0.034 Uiso 0.825(4) 1 calc R U P B 1
C10A C -0.0433(13) 0.2236(6) 0.2831(12) 0.0281(5) Uani 0.175(4) 1 d . . P A 2
H10C H -0.055668 0.266444 0.345574 0.034 Uiso 0.175(4) 1 calc R U P B 2
H10D H -0.032346 0.245520 0.191892 0.034 Uiso 0.175(4) 1 calc R U P B 2
C9A C -0.2003(18) 0.1764(10) 0.2502(17) 0.0317(7) Uani 0.168(8) 1 d . . P A 2
H9AA H -0.196275 0.137223 0.324508 0.038 Uiso 0.168(8) 1 calc R U P A 2
H9AB H -0.296707 0.209037 0.242129 0.038 Uiso 0.168(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0612(11) 3 ?
Zn1 O1 2.0568(11) . ?
Zn1 O2W 2.0216(13) . ?
Zn1 N2 2.0604(15) . ?
Zn1 N1 2.0522(14) . ?
Cl1 C1 1.7418(17) . ?
O1 C4 1.315(2) . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8506 . ?
O4 N3 1.254(2) . ?
N2 C7 1.280(2) . ?
N2 C9 1.494(3) . ?
N2 C9A 1.495(14) . ?
N1 C8 1.277(2) . ?
N1 C11 1.480(2) . ?
N3 O3 1.250(2) . ?
N3 O5 1.235(2) . ?
C4 C3 1.419(2) . ?
C4 C5 1.423(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(2) . ?
C2 C1 1.375(3) . ?
C7 H7 0.9300 . ?
C7 C5 1.451(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.399(3) . ?
C6 C1 1.376(3) . ?
C3 C8 1.452(3) 3 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(4) . ?
C8 H8 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C10 1.489(3) . ?
C11 C10A 1.560(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C9A 1.51(2) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 76.65(5) . 3 ?
O1 Zn1 N2 88.76(5) . . ?
O2W Zn1 O1 99.31(5) . . ?
O2W Zn1 O1 99.34(5) . 3 ?
O2W Zn1 N2 102.27(6) . . ?
O2W Zn1 N1 104.82(5) . . ?
N2 Zn1 O1 155.61(6) . 3 ?
N1 Zn1 O1 153.79(5) . . ?
N1 Zn1 O1 89.32(5) . 3 ?
N1 Zn1 N2 95.91(6) . . ?
Zn1 O1 Zn1 103.35(5) . 3 ?
C4 O1 Zn1 127.49(10) . 3 ?
C4 O1 Zn1 129.13(10) . . ?
Zn1 O2W H2WA 109.4 . . ?
Zn1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.5 . . ?
C7 N2 Zn1 125.25(12) . . ?
C7 N2 C9 116.58(16) . . ?
C7 N2 C9A 108.5(6) . . ?
C9 N2 Zn1 117.98(14) . . ?
C9A N2 Zn1 121.8(5) . . ?
C8 N1 Zn1 123.64(12) . . ?
C8 N1 C11 114.49(15) . . ?
C11 N1 Zn1 121.35(11) . . ?
O3 N3 O4 119.99(16) . . ?
O5 N3 O4 119.58(17) . . ?
O5 N3 O3 120.42(17) . . ?
O1 C4 C3 121.25(15) . . ?
O1 C4 C5 121.41(15) . . ?
C3 C4 C5 117.34(15) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.63(17) . . ?
N2 C7 H7 116.1 . . ?
N2 C7 C5 127.85(16) . . ?
C5 C7 H7 116.1 . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C1 C6 C5 120.68(17) . . ?
C4 C3 C8 125.22(16) . 3 ?
C2 C3 C4 120.47(16) . . ?
C2 C3 C8 114.31(16) . 3 ?
C4 C5 C7 124.94(15) . . ?
C6 C5 C4 120.47(16) . . ?
C6 C5 C7 114.59(16) . . ?
C2 C1 Cl1 120.00(14) . . ?
C2 C1 C6 120.34(16) . . ?
C6 C1 Cl1 119.65(14) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.8(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N1 C8 C3 128.39(16) . 3 ?
N1 C8 H8 115.8 . . ?
C3 C8 H8 115.8 3 . ?
N1 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
N1 C11 H11C 108.8 . . ?
N1 C11 H11D 108.8 . . ?
N1 C11 C10 113.87(15) . . ?
N1 C11 C10A 114.0(4) . . ?
H11A C11 H11B 107.7 . . ?
H11C C11 H11D 107.7 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10A C11 H11C 108.8 . . ?
C10A C11 H11D 108.8 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 C9 114.9(2) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10A H10C 108.0 . . ?
C11 C10A H10D 108.0 . . ?
H10C C10A H10D 107.3 . . ?
C9A C10A C11 117.1(10) . . ?
C9A C10A H10C 108.0 . . ?
C9A C10A H10D 108.0 . . ?
N2 C9A C10A 101.9(12) . . ?
N2 C9A H9AA 111.4 . . ?
N2 C9A H9AB 111.4 . . ?
C10A C9A H9AA 111.4 . . ?
C10A C9A H9AB 111.4 . . ?
H9AA C9A H9AB 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C4 C3 162.89(12) . . . . ?
Zn1 O1 C4 C3 -19.3(2) 3 . . . ?
Zn1 O1 C4 C5 -17.6(2) . . . . ?
Zn1 O1 C4 C5 160.27(12) 3 . . . ?
Zn1 N2 C7 C5 -2.7(3) . . . . ?
Zn1 N2 C9 C10 -51.6(3) . . . . ?
Zn1 N2 C9A C10A 49.4(13) . . . . ?
Zn1 N1 C8 C3 -4.1(3) . . . 3 ?
Zn1 N1 C11 C10 38.4(2) . . . . ?
Zn1 N1 C11 C10A -3.7(5) . . . . ?
O1 C4 C3 C2 179.29(15) . . . . ?
O1 C4 C3 C8 -0.9(3) . . . 3 ?
O1 C4 C5 C7 2.0(3) . . . . ?
O1 C4 C5 C6 -177.23(15) . . . . ?
N2 C7 C5 C4 8.7(3) . . . . ?
N2 C7 C5 C6 -171.95(18) . . . . ?
N2 C9 C10 C11 76.6(3) . . . . ?
N1 C11 C10 C9 -68.9(2) . . . . ?
N1 C11 C10A C9A 61.5(10) . . . . ?
C7 N2 C9 C10 133.1(2) . . . . ?
C7 N2 C9A C10A -153.1(7) . . . . ?
C3 C4 C5 C7 -178.40(16) . . . . ?
C3 C4 C5 C6 2.3(2) . . . . ?
C3 C2 C1 Cl1 -176.97(14) . . . . ?
C3 C2 C1 C6 2.0(3) . . . . ?
C5 C4 C3 C2 -0.3(2) . . . . ?
C5 C4 C3 C8 179.53(16) . . . 3 ?
C5 C6 C1 Cl1 179.07(13) . . . . ?
C5 C6 C1 C2 0.1(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C3 C8 178.30(16) . . . 3 ?
C1 C6 C5 C4 -2.3(3) . . . . ?
C1 C6 C5 C7 178.34(16) . . . . ?
C9 N2 C7 C5 172.2(2) . . . . ?
C8 N1 C11 C10 -149.57(18) . . . . ?
C8 N1 C11 C10A 168.4(5) . . . . ?
C11 N1 C8 C3 -175.99(17) . . . 3 ?
C11 C10A C9A N2 -84.4(12) . . . . ?
C9A N2 C7 C5 -159.2(8) . . . . ?

_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 2.021
_oxdiff_exptl_absorpt_empirical_full_min 0.760
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol and water'
####################################################################### 
# 
# 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_f-zn2l22
_database_code_depnum_ccdc_archive 'CCDC 2205624'
loop_
_audit_author_name
_audit_author_address
'Yanfen Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 F2 N4 O4 Zn2, 2(N O3)'
_chemical_formula_sum            'C22 H24 F2 N6 O10 Zn2'
_chemical_formula_weight         701.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.14410(10)
_cell_length_b                   17.9862(2)
_cell_length_c                   9.44930(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.2110(10)
_cell_angle_gamma                90
_cell_volume                     1307.07(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7229
_cell_measurement_temperature    272.1(8)
_cell_measurement_theta_max      66.4540
_cell_measurement_theta_min      4.9280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_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  0.0096
_diffrn_reflns_av_unetI/netI     0.0070
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8116
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        66.442
_diffrn_reflns_theta_max         66.442
_diffrn_reflns_theta_min         6.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.1(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  69.00   0.50    0.50    --   43.60   0.00-180.00   72
  2  ω     57.00 133.00   0.50    0.50    --   43.60  46.00  90.00  152
  3  ω     78.00 104.00   0.50    0.50    --   43.60   0.00-180.00   52
  4  ω    -32.00  -6.00   0.50    0.50    --   43.60   0.00-180.00   52
  5  ω    -45.00  51.00   0.50    0.50    --   43.60  46.00  90.00  192
  6  ω    141.00 170.00   0.50    0.50    --   90.00  18.00  60.00   58
  7  ω    112.00 138.00   0.50    0.50    --   90.00  18.00  60.00   52
  8  ω    118.00 170.00   0.50    0.50    --   90.00  46.00 120.00  104
  9  ω      1.00  27.00   0.50    0.50    --   90.00  37.00 120.00   52
 10  ω      3.00 177.00   0.50    0.50    --   90.00  46.00  30.00  348
 11  ω     77.00 103.00   0.50    0.50    --   90.00  37.00 120.00   52
 12  ω    143.00 169.00   0.50    0.50    --   90.00  37.00 120.00   52
 13  ω     68.00  94.00   0.50    0.50    --   90.00  28.00-120.00   52
 14  ω     27.00  53.00   0.50    0.50    --   90.00  28.00-120.00   52
 15  ω     63.00 132.00   0.50    0.50    --   90.00   9.00-120.00  138
 16  ω    105.00 178.00   0.50    0.50    --   90.00  46.00-180.00  146
 17  ω     22.00  47.00   0.50    0.50    --   90.00  18.00-180.00   50
 18  ω    147.00 178.00   0.50    0.50    --   90.00  18.00-180.00   62
 19  ω     79.00 173.00   0.50    0.50    --   90.00  37.00-150.00  188
 20  ω      2.00  59.00   0.50    0.50    --   90.00  37.00-180.00  114
 21  ω    116.00 141.00   0.50    0.50    --   90.00  46.00  90.00   50
 22  ω    147.00 173.00   0.50    0.50    --   90.00  46.00 150.00   52
 23  ω     15.00  41.00   0.50    0.50    --   90.00  37.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1293611000
_diffrn_orient_matrix_UB_12      0.0414934000
_diffrn_orient_matrix_UB_13      -0.0596612000
_diffrn_orient_matrix_UB_21      -0.0355830000
_diffrn_orient_matrix_UB_22      0.0725854000
_diffrn_orient_matrix_UB_23      0.0714482000
_diffrn_orient_matrix_UB_31      0.1486742000
_diffrn_orient_matrix_UB_32      -0.0187118000
_diffrn_orient_matrix_UB_33      0.1453581000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2063
_reflns_number_total             2092
_reflns_odcompleteness_completeness 89.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.7772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10A) = Uanis(C10)
Uanis(C9) = Uanis(C9A)
3. Others
 Sof(H11c)=Sof(H11d)=Sof(C10A)=Sof(H10c)=Sof(H10d)=1-FVAR(1)
 Sof(H11a)=Sof(H11b)=Sof(C10)=Sof(H10a)=Sof(H10b)=FVAR(1)
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=1-FVAR(2)
 Sof(C9)=Sof(H9a)=Sof(H9b)=FVAR(2)
4.a Rotating group:
 O2(H2a,H2b)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C11(H11c,H11d), C10(H10a,H10b), C10A(H10c,H10d), C9(H9a,H9b),
 C9A(H9Aa,H9Ab)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.00522(3) -0.41949(2) -0.42394(3) 0.03974(14) Uani 1 1 d . . . . .
O1 O -0.16201(17) -0.49128(7) -0.57168(15) 0.0407(3) Uani 1 1 d . . . . .
O2 O 0.0601(2) -0.35392(8) -0.57561(17) 0.0514(4) Uani 1 1 d . . . . .
H2A H 0.073745 -0.309380 -0.543748 0.077 Uiso 1 1 d R U . . .
H2B H -0.027821 -0.352068 -0.655048 0.077 Uiso 1 1 d R U . . .
O3 O 0.1194(2) -0.21031(10) -0.4971(2) 0.0732(5) Uani 1 1 d . . . . .
N2 N 0.1797(3) -0.38883(10) -0.2211(2) 0.0493(4) Uani 1 1 d . . . . .
O5 O 0.3625(3) -0.25024(11) -0.3499(3) 0.0773(6) Uani 1 1 d . . . . .
N3 N 0.2577(3) -0.19915(10) -0.3947(2) 0.0483(4) Uani 1 1 d . . . . .
N1 N -0.2072(3) -0.36954(11) -0.3914(2) 0.0567(5) Uani 1 1 d . . . . .
F1 F -0.8626(2) -0.46557(13) -0.8624(3) 0.1061(7) Uani 1 1 d . . . . .
C4 C -0.3301(3) -0.48395(11) -0.6434(2) 0.0385(4) Uani 1 1 d . . . . .
C3 C -0.4311(3) -0.43117(12) -0.5968(3) 0.0446(5) Uani 1 1 d . . . . .
O4 O 0.2894(3) -0.13590(11) -0.3401(2) 0.0822(6) Uani 1 1 d . . . . .
C8 C -0.3348(3) -0.58572(12) -0.8314(3) 0.0503(5) Uani 1 1 d . . . . .
H8 H -0.403952 -0.606294 -0.921605 0.060 Uiso 1 1 calc R U . . .
C5 C -0.4162(3) -0.52913(12) -0.7685(2) 0.0453(5) Uani 1 1 d . . . . .
C2 C -0.6117(3) -0.42630(14) -0.6729(3) 0.0583(6) Uani 1 1 d . . . . .
H2 H -0.678571 -0.392491 -0.641087 0.070 Uiso 1 1 calc R U . . .
C7 C -0.3655(3) -0.38093(13) -0.4715(3) 0.0516(5) Uani 1 1 d . . . . .
H7 H -0.448515 -0.353564 -0.445914 0.062 Uiso 1 1 calc R U . . .
C6 C -0.5953(3) -0.52078(15) -0.8430(3) 0.0606(6) Uani 1 1 d . . . . .
H6 H -0.650657 -0.549493 -0.926979 0.073 Uiso 1 1 calc R U . . .
C1 C -0.6878(3) -0.47068(16) -0.7921(4) 0.0667(7) Uani 1 1 d . . . . .
C11 C 0.1413(4) -0.32776(16) -0.1330(3) 0.0706(7) Uani 1 1 d . . . . .
H11A H 0.218091 -0.331904 -0.030180 0.085 Uiso 0.602(4) 1 calc R U P A 1
H11B H 0.166210 -0.280849 -0.172345 0.085 Uiso 0.602(4) 1 calc R U P A 1
H11C H 0.236015 -0.292203 -0.109884 0.085 Uiso 0.398(4) 1 calc R U P A 2
H11D H 0.137564 -0.347816 -0.038824 0.085 Uiso 0.398(4) 1 calc R U P A 2
C10 C -0.0323(6) -0.3268(2) -0.1340(5) 0.0576(9) Uani 0.602(4) 1 d . . P A 1
H10A H -0.039166 -0.292866 -0.056292 0.069 Uiso 0.602(4) 1 calc R U P A 1
H10B H -0.060466 -0.376008 -0.106911 0.069 Uiso 0.602(4) 1 calc R U P A 1
C10A C -0.0351(9) -0.2851(4) -0.2125(7) 0.0576(9) Uani 0.398(4) 1 d . . P A 2
H10C H -0.046375 -0.245366 -0.146965 0.069 Uiso 0.398(4) 1 calc R U P A 2
H10D H -0.028175 -0.262425 -0.303452 0.069 Uiso 0.398(4) 1 calc R U P A 2
C9 C -0.1733(10) -0.3042(5) -0.2822(9) 0.0665(17) Uani 0.654(15) 1 d . . P A 1
H9A H -0.279695 -0.290872 -0.263297 0.080 Uiso 0.654(15) 1 calc R U P A 1
H9B H -0.134585 -0.261319 -0.325017 0.080 Uiso 0.654(15) 1 calc R U P A 1
C9A C -0.192(2) -0.3309(9) -0.2512(18) 0.0665(17) Uani 0.346(15) 1 d . . P A 2
H9AA H -0.293449 -0.299916 -0.263962 0.080 Uiso 0.346(15) 1 calc R U P A 2
H9AB H -0.183746 -0.366614 -0.172222 0.080 Uiso 0.346(15) 1 calc R U P A 2


_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 O1 2.0542(13) . ?
Zn01 O1 2.0598(13) 3_544 ?
Zn01 O2 2.0163(16) . ?
Zn01 N2 2.0506(18) . ?
Zn01 N1 2.0598(19) . ?
O1 C4 1.319(2) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8504 . ?
O3 N3 1.236(3) . ?
N2 C8 1.280(3) 3_544 ?
N2 C11 1.473(3) . ?
O5 N3 1.231(3) . ?
N3 O4 1.241(3) . ?
N1 C7 1.279(3) . ?
N1 C9 1.529(7) . ?
N1 C9A 1.465(14) . ?
F1 C1 1.362(3) . ?
C4 C3 1.418(3) . ?
C4 C5 1.416(3) . ?
C3 C2 1.412(3) . ?
C3 C7 1.445(4) . ?
C8 H8 0.9300 . ?
C8 C5 1.445(3) . ?
C5 C6 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.353(4) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.360(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C10 1.411(5) . ?
C11 C10A 1.583(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.545(9) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C9A 1.46(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn01 O1 76.90(6) . 3_544 ?
O1 Zn01 N1 88.51(7) . . ?
O2 Zn01 O1 97.87(6) . . ?
O2 Zn01 O1 99.07(6) . 3_544 ?
O2 Zn01 N2 105.04(7) . . ?
O2 Zn01 N1 104.13(8) . . ?
N2 Zn01 O1 154.81(7) . . ?
N2 Zn01 O1 89.12(7) . 3_544 ?
N2 Zn01 N1 95.80(8) . . ?
N1 Zn01 O1 154.08(8) . 3_544 ?
Zn01 O1 Zn01 103.10(6) . 3_544 ?
C4 O1 Zn01 129.06(12) . . ?
C4 O1 Zn01 127.81(12) . 3_544 ?
Zn01 O2 H2A 109.5 . . ?
Zn01 O2 H2B 109.4 . . ?
H2A O2 H2B 104.5 . . ?
C8 N2 Zn01 123.93(16) 3_544 . ?
C8 N2 C11 114.4(2) 3_544 . ?
C11 N2 Zn01 121.20(17) . . ?
O3 N3 O4 119.1(2) . . ?
O5 N3 O3 119.9(2) . . ?
O5 N3 O4 121.0(2) . . ?
C7 N1 Zn01 125.09(16) . . ?
C7 N1 C9 116.4(3) . . ?
C7 N1 C9A 112.3(7) . . ?
C9 N1 Zn01 117.6(3) . . ?
C9A N1 Zn01 121.1(7) . . ?
O1 C4 C3 121.17(19) . . ?
O1 C4 C5 121.08(19) . . ?
C5 C4 C3 117.74(19) . . ?
C4 C3 C7 125.3(2) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 C7 114.9(2) . . ?
N2 C8 H8 115.8 3_544 . ?
N2 C8 C5 128.3(2) 3_544 . ?
C5 C8 H8 115.8 . . ?
C4 C5 C8 125.4(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 C8 114.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
N1 C7 C3 127.9(2) . . ?
N1 C7 H7 116.1 . . ?
C3 C7 H7 116.1 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C2 C1 F1 119.0(3) . . ?
C2 C1 C6 122.0(2) . . ?
C6 C1 F1 119.0(3) . . ?
N2 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
N2 C11 H11C 108.5 . . ?
N2 C11 H11D 108.5 . . ?
N2 C11 C10A 114.9(3) . . ?
H11A C11 H11B 107.7 . . ?
H11C C11 H11D 107.5 . . ?
C10 C11 N2 113.9(3) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10A C11 H11C 108.5 . . ?
C10A C11 H11D 108.5 . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C11 C10 C9 117.0(5) . . ?
H10A C10 H10B 107.3 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10A H10C 108.4 . . ?
C11 C10A H10D 108.4 . . ?
H10C C10A H10D 107.5 . . ?
C9A C10A C11 115.4(7) . . ?
C9A C10A H10C 108.4 . . ?
C9A C10A H10D 108.4 . . ?
N1 C9 C10 108.9(5) . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N1 C9A H9AA 110.2 . . ?
N1 C9A H9AB 110.2 . . ?
C10A C9A N1 107.4(12) . . ?
C10A C9A H9AA 110.2 . . ?
C10A C9A H9AB 110.2 . . ?
H9AA C9A H9AB 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O1 C4 C3 -17.0(3) . . . . ?
Zn01 O1 C4 C3 160.58(14) 3_544 . . . ?
Zn01 O1 C4 C5 163.71(14) . . . . ?
Zn01 O1 C4 C5 -18.7(3) 3_544 . . . ?
Zn01 N2 C11 C10 40.2(4) . . . . ?
Zn01 N2 C11 C10A -4.4(4) . . . . ?
Zn01 N1 C7 C3 1.7(4) . . . . ?
Zn01 N1 C9 C10 -49.9(8) . . . . ?
Zn01 N1 C9A C10A 44.7(12) . . . . ?
O1 C4 C3 C2 -178.01(19) . . . . ?
O1 C4 C3 C7 0.3(3) . . . . ?
O1 C4 C5 C8 -0.5(3) . . . . ?
O1 C4 C5 C6 179.69(19) . . . . ?
N2 C8 C5 C4 8.4(4) 3_544 . . . ?
N2 C8 C5 C6 -171.8(2) 3_544 . . . ?
N2 C11 C10 C9 -70.9(5) . . . . ?
N2 C11 C10A C9A 59.9(8) . . . . ?
C4 C3 C2 C1 -1.5(3) . . . . ?
C4 C3 C7 N1 7.7(4) . . . . ?
C4 C5 C6 C1 -2.0(3) . . . . ?
C3 C4 C5 C8 -179.88(19) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C2 C1 F1 179.1(2) . . . . ?
C3 C2 C1 C6 -0.2(4) . . . . ?
C8 N2 C11 C10 -147.0(3) 3_544 . . . ?
C8 N2 C11 C10A 168.3(3) 3_544 . . . ?
C8 C5 C6 C1 178.2(2) . . . . ?
C5 C4 C3 C2 1.3(3) . . . . ?
C5 C4 C3 C7 179.68(19) . . . . ?
C5 C6 C1 F1 -177.4(2) . . . . ?
C5 C6 C1 C2 1.9(4) . . . . ?
C2 C3 C7 N1 -173.9(2) . . . . ?
C7 N1 C9 C10 140.5(4) . . . . ?
C7 N1 C9A C10A -148.6(7) . . . . ?
C7 C3 C2 C1 -180.0(2) . . . . ?
C11 C10 C9 N1 76.6(7) . . . . ?
C11 C10A C9A N1 -80.9(11) . . . . ?
C9 N1 C7 C3 170.4(5) . . . . ?
C9A N1 C7 C3 -164.4(8) . . . . ?

_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# 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_zn2l2(no3)
_database_code_depnum_ccdc_archive 'CCDC 2082457'
loop_
_audit_author_name
_audit_author_address
'Yu-Xiao Zhang'
;Tsinghua University
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 N6 O9 Zn2'
_chemical_formula_sum            'C25 H28 N6 O9 Zn2'
_chemical_formula_weight         687.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.9701(3)
_cell_length_b                   17.0535(3)
_cell_length_c                   8.0230(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.808(2)
_cell_angle_gamma                90
_cell_volume                     2706.98(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.0020
_cell_measurement_theta_min      5.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17712
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.115
_diffrn_reflns_theta_max         65.115
_diffrn_reflns_theta_min         4.470
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -20.00   1.00    1.00    --  -42.06 -57.00-150.00   94
  2  ω    -76.00 -22.00   1.00    1.00    --  -42.06 125.00 -30.00   54
  3  ω    -69.00  25.00   1.00    1.00    --  -42.06  57.00   0.00   94
  4  ω     14.00  51.00   1.00    1.00    --   42.06  57.00 150.00   37
  5  ω    131.00 165.00   1.00    1.00    --   89.04  77.00  60.00   34
  6  ω     31.00  97.00   1.00    1.00    --   89.04-125.00-120.00   66
  7  ω    113.00 154.00   1.00    1.00    --   89.04  77.00-180.00   41
  8  ω     21.00  55.00   1.00    1.00    --   89.04 -45.00  30.00   34
  9  ω     23.00 121.00   1.00    1.00    --   89.04 -77.00   0.00   98
 10  ω     60.00 104.00   1.00    1.00    --   89.04 -45.00  30.00   44
 11  ω    105.00 132.00   1.00    1.00    --   89.04  77.00   0.00   27
 12  ω     60.00 145.00   1.00    1.00    --   89.04  61.00 -30.00   85
 13  ω     32.00 112.00   1.00    1.00    --   89.04-125.00-150.00   80
 14  ω     64.00 112.00   1.00    1.00    --   89.04-125.00  30.00   48
 15  ω     66.00 160.00   1.00    1.00    --   89.04  61.00-120.00   94
 16  ω    103.00 143.00   1.00    1.00    --   89.04  45.00 120.00   40
 17  ω     41.00  84.00   1.00    1.00    --   89.04 -95.00 -90.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268050000
_diffrn_orient_matrix_UB_12      -0.0672105000
_diffrn_orient_matrix_UB_13      -0.1009353000
_diffrn_orient_matrix_UB_21      0.0341914000
_diffrn_orient_matrix_UB_22      0.0602251000
_diffrn_orient_matrix_UB_23      -0.1041202000
_diffrn_orient_matrix_UB_31      0.0646104000
_diffrn_orient_matrix_UB_32      -0.0040096000
_diffrn_orient_matrix_UB_33      0.1286038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3935
_reflns_number_total             4551
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+3.1194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5A-N5
 1.3 with sigma of 0.02
 C24-C23A
 1.5 with sigma of 0.02
 C23A-C22
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C20A)
Uanis(C23) = Uanis(C23A)
4. Others
 Sof(Zn2)=1-FVAR(1)
 Sof(Zn2A)=FVAR(1)
 Sof(Zn1A)=1-FVAR(2)
 Sof(Zn1)=FVAR(2)
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H21C)=Sof(H21D)=1-FVAR(3)
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(H21A)=Sof(H21B)=FVAR(3)
 Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(4)
 Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(4)
 Fixed Sof: O4(0.5) O5(0.5) O9(0.5) H9(0.5) O10(0.5) H10(0.5) O5A(0.5)
 O4A(0.5) H22A(0.5) H22B(0.5) H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D), C20(H20A,H20B), C20A(H20C,H20D), C21(H21A,
 H21B), C21(H21C,H21D), C22(H22A,H22B), C23(H23A,H23B), C23A(H23C,H23D),
 C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9A), C12(H12), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10)
;
_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
Zn1 Zn 0.2028(3) 0.56311(15) 0.5897(10) 0.0285(9) Uani 0.500(17) 1 d . . P A 1
Zn1A Zn 0.1828(3) 0.56759(11) 0.5377(7) 0.0248(6) Uani 0.500(17) 1 d . . P A 2
Zn2 Zn 0.31276(9) 0.47995(11) 0.4041(8) 0.0261(7) Uani 0.502(11) 1 d . . P A 2
Zn2A Zn 0.31861(8) 0.47192(11) 0.4810(8) 0.0263(6) Uani 0.498(11) 1 d . . P A 1
O1 O 0.28897(9) 0.58540(11) 0.5073(2) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.22189(9) 0.45664(11) 0.5077(3) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.15715(11) 0.59043(18) 0.2916(3) 0.0591(7) Uani 1 1 d . . . A 2
O4 O 0.0739(3) 0.6064(5) 0.0938(7) 0.090(2) Uani 0.5 1 d . U P A 2
O5 O 0.0615(2) 0.6232(3) 0.3495(7) 0.0441(11) Uani 0.5 1 d . U P A 2
O6 O 0.38447(13) 0.45382(14) 0.6781(3) 0.0553(6) Uani 1 1 d . . . A 1
O7 O 0.32655(14) 0.3719(2) 0.7996(4) 0.0861(11) Uani 1 1 d . . . . .
O8 O 0.43066(17) 0.3582(2) 0.8230(6) 0.1039(12) Uani 1 1 d . U . . .
O9 O 0.2545(2) 0.5227(3) 0.8300(5) 0.0379(10) Uani 0.5 1 d . . P A 1
H9 H 0.282061 0.487746 0.810415 0.057 Uiso 0.5 1 calc R U P A 1
O10 O 0.25794(19) 0.5202(2) 0.1673(5) 0.0337(9) Uani 0.5 1 d . . P A 2
H10 H 0.220887 0.539602 0.184810 0.051 Uiso 0.5 1 calc R U P A 2
O5A O 0.0492(2) 0.6166(3) 0.2379(8) 0.0513(13) Uani 0.5 1 d D . P A 1
O4A O 0.0970(3) 0.5143(3) 0.1547(7) 0.0689(16) Uani 0.5 1 d . U P A 1
N1 N 0.18891(13) 0.67767(14) 0.6459(3) 0.0351(6) Uani 1 1 d . . . . .
N2 N 0.10882(12) 0.52521(15) 0.6471(4) 0.0414(6) Uani 1 1 d . . . . .
N3 N 0.31765(12) 0.36515(14) 0.3549(3) 0.0346(6) Uani 1 1 d . . . . .
N4 N 0.39834(12) 0.51937(14) 0.3488(3) 0.0361(6) Uani 1 1 d . . . . .
N5 N 0.09799(15) 0.5871(2) 0.2350(3) 0.0543(8) Uani 1 1 d D . . . .
N6 N 0.38265(13) 0.39357(15) 0.7663(3) 0.0377(6) Uani 1 1 d . . . . .
C1 C 0.41268(17) 0.87973(19) 0.4112(4) 0.0431(8) Uani 1 1 d . . . . .
H1A H 0.458411 0.881933 0.473376 0.065 Uiso 1 1 calc R U . . .
H1B H 0.385089 0.921543 0.450788 0.065 Uiso 1 1 calc R U . . .
H1C H 0.414880 0.886704 0.290843 0.065 Uiso 1 1 calc R U . . .
C2 C 0.38134(15) 0.80115(17) 0.4400(4) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.32221(15) 0.79596(17) 0.5108(3) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.302108 0.843005 0.543553 0.038 Uiso 1 1 calc R U . . .
C4 C 0.29046(14) 0.72445(16) 0.5366(3) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.31844(13) 0.65317(16) 0.4869(3) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.37993(14) 0.65800(17) 0.4161(3) 0.0309(6) Uani 1 1 d . . . . .
C7 C 0.40957(14) 0.73109(17) 0.3963(3) 0.0330(6) Uani 1 1 d . . . . .
H7 H 0.451034 0.732827 0.350713 0.040 Uiso 1 1 calc R U . . .
C8 C 0.23043(14) 0.73114(16) 0.6181(3) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.220726 0.782161 0.655910 0.036 Uiso 1 1 calc R U . . .
C9 C 0.41541(15) 0.59170(18) 0.3549(3) 0.0330(6) Uani 1 1 d . . . . .
H9A H 0.456700 0.603707 0.314081 0.040 Uiso 1 1 calc R U . . .
C10 C 0.08889(18) 0.1664(2) 0.5850(5) 0.0503(8) Uani 1 1 d . . . . .
H10A H 0.043985 0.166066 0.518250 0.075 Uiso 1 1 calc R U . . .
H10B H 0.084316 0.159762 0.704272 0.075 Uiso 1 1 calc R U . . .
H10C H 0.115913 0.123231 0.548562 0.075 Uiso 1 1 calc R U . . .
C11 C 0.12350(15) 0.24345(18) 0.5602(4) 0.0378(7) Uani 1 1 d . . . . .
C12 C 0.18277(15) 0.24785(17) 0.4904(4) 0.0362(7) Uani 1 1 d . . . . .
H12 H 0.201556 0.200553 0.454730 0.043 Uiso 1 1 calc R U . . .
C13 C 0.21673(14) 0.31795(17) 0.4692(3) 0.0306(6) Uani 1 1 d . . . . .
C14 C 0.19029(13) 0.38970(17) 0.5225(4) 0.0308(6) Uani 1 1 d . . . . .
C15 C 0.12907(14) 0.38578(18) 0.5922(4) 0.0387(7) Uani 1 1 d . . . . .
C16 C 0.09759(15) 0.31354(18) 0.6087(4) 0.0414(7) Uani 1 1 d . . . . .
H16 H 0.056378 0.312663 0.655475 0.050 Uiso 1 1 calc R U . . .
C17 C 0.27636(16) 0.31128(18) 0.3873(4) 0.0385(7) Uani 1 1 d . . . . .
H17 H 0.286546 0.259918 0.352443 0.046 Uiso 1 1 calc R U . . .
C18 C 0.09354(17) 0.4532(2) 0.6483(6) 0.0632(12) Uani 1 1 d . . . . .
H18 H 0.052883 0.441483 0.692445 0.076 Uiso 1 1 calc R U . . .
C19 C 0.13121(17) 0.7018(2) 0.7308(4) 0.0462(8) Uani 1 1 d . . . . .
H19A H 0.145380 0.748318 0.800445 0.055 Uiso 0.513(5) 1 calc R U P B 1
H19B H 0.094476 0.718865 0.642842 0.055 Uiso 0.513(5) 1 calc R U P B 1
H19C H 0.138667 0.684500 0.849649 0.055 Uiso 0.487(5) 1 calc R U P B 2
H19D H 0.127190 0.759625 0.728865 0.055 Uiso 0.487(5) 1 calc R U P B 2
C20 C 0.0710(3) 0.6679(4) 0.6480(8) 0.0364(9) Uani 0.487(5) 1 d . . P B 2
H20A H 0.072863 0.666505 0.525377 0.044 Uiso 0.487(5) 1 calc R U P B 2
H20B H 0.031961 0.700839 0.667569 0.044 Uiso 0.487(5) 1 calc R U P B 2
C20A C 0.1030(3) 0.6459(4) 0.8364(7) 0.0364(9) Uani 0.513(5) 1 d . . P B 1
H20C H 0.072678 0.672849 0.905866 0.044 Uiso 0.513(5) 1 calc R U P B 1
H20D H 0.139600 0.620121 0.912635 0.044 Uiso 0.513(5) 1 calc R U P B 1
C21 C 0.06005(18) 0.5797(2) 0.7146(7) 0.0746(15) Uani 1 1 d . . . . .
H21A H 0.030188 0.549668 0.780271 0.090 Uiso 0.513(5) 1 calc R U P B 1
H21B H 0.031494 0.605978 0.620479 0.090 Uiso 0.513(5) 1 calc R U P B 1
H21C H 0.067548 0.578769 0.839158 0.090 Uiso 0.487(5) 1 calc R U P B 2
H21D H 0.013129 0.562398 0.676656 0.090 Uiso 0.487(5) 1 calc R U P B 2
C22 C 0.44427(16) 0.46517(19) 0.2739(5) 0.0441(8) Uani 1 1 d D . . . .
H22A H 0.491352 0.483664 0.303902 0.053 Uiso 0.5 1 calc R U P C 1
H22B H 0.433442 0.467267 0.149862 0.053 Uiso 0.5 1 calc R U P C 1
C23 C 0.4399(2) 0.3808(2) 0.3304(6) 0.0467(11) Uani 0.816(6) 1 d . . P D 1
H23A H 0.445760 0.379576 0.454906 0.056 Uiso 0.816(6) 1 calc R U P D 1
H23B H 0.477819 0.351109 0.293352 0.056 Uiso 0.816(6) 1 calc R U P D 1
C23A C 0.4001(8) 0.4113(8) 0.171(2) 0.0467(11) Uani 0.184(6) 1 d D . P D 2
H23C H 0.424391 0.391468 0.080266 0.056 Uiso 0.184(6) 1 calc R U P D 2
H23D H 0.360313 0.441060 0.117484 0.056 Uiso 0.184(6) 1 calc R U P D 2
C24 C 0.37414(19) 0.3394(2) 0.2647(5) 0.0511(9) Uani 1 1 d D . . . .
H24A H 0.362434 0.350453 0.143134 0.061 Uiso 0.5 1 calc R U P D 1
H24B H 0.380402 0.282048 0.278546 0.061 Uiso 0.5 1 calc R U P D 1
C25 C 0.2485(5) 0.4769(6) 0.0180(11) 0.056(3) Uani 0.5 1 d . . P A 2
H25A H 0.292106 0.456192 -0.005224 0.084 Uiso 0.5 1 calc R U P A 2
H25B H 0.229334 0.510795 -0.074972 0.084 Uiso 0.5 1 calc R U P A 2
H25C H 0.217539 0.433238 0.029505 0.084 Uiso 0.5 1 calc R U P A 2
C26 C 0.2239(5) 0.5012(6) 0.9733(11) 0.053(2) Uani 0.5 1 d . . P A 1
H26A H 0.191860 0.542081 0.996303 0.079 Uiso 0.5 1 calc R U P A 1
H26B H 0.258837 0.495452 1.070757 0.079 Uiso 0.5 1 calc R U P A 1
H26C H 0.199844 0.451410 0.951513 0.079 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2A 3.013(4) . ?
Zn1 O1 1.963(3) . ?
Zn1 O2 1.986(3) . ?
Zn1 O9 2.172(10) . ?
Zn1 N1 2.032(3) . ?
Zn1 N2 2.094(4) . ?
Zn1A O1 2.187(5) . ?
Zn1A O2 2.073(3) . ?
Zn1A O3 2.010(7) . ?
Zn1A N1 2.065(3) . ?
Zn1A N2 1.957(4) . ?
Zn2 O1 2.062(2) . ?
Zn2 O2 2.133(3) . ?
Zn2 O10 2.171(8) . ?
Zn2 N3 2.002(3) . ?
Zn2 N4 1.943(3) . ?
Zn2A O1 2.043(2) . ?
Zn2A O2 1.989(2) . ?
Zn2A O6 1.939(6) . ?
Zn2A N3 2.082(3) . ?
Zn2A N4 2.185(4) . ?
O1 C5 1.317(3) . ?
O2 C14 1.318(3) . ?
O3 N5 1.208(4) . ?
O4 N5 1.213(6) . ?
O5 N5 1.392(6) . ?
O6 N6 1.250(3) . ?
O7 N6 1.243(4) . ?
O8 N6 1.171(4) . ?
O9 H9 0.8400 . ?
O9 C26 1.421(10) . ?
O10 H10 0.8400 . ?
O10 C25 1.398(10) . ?
O5A N5 1.099(5) . ?
O4A N5 1.398(6) . ?
N1 C8 1.272(4) . ?
N1 C19 1.474(4) . ?
N2 C18 1.266(5) . ?
N2 C21 1.499(4) . ?
N3 C17 1.284(4) . ?
N3 C24 1.487(4) . ?
N4 C9 1.279(4) . ?
N4 C22 1.485(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.417(4) . ?
C4 C8 1.446(4) . ?
C5 C6 1.424(4) . ?
C6 C7 1.398(4) . ?
C6 C9 1.454(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.511(4) . ?
C11 C12 1.379(4) . ?
C11 C16 1.379(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 C14 1.421(4) . ?
C13 C17 1.441(4) . ?
C14 C15 1.414(4) . ?
C15 C16 1.398(4) . ?
C15 C18 1.454(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.416(7) . ?
C19 C20A 1.440(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.621(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21 1.654(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(5) . ?
C22 C23A 1.450(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24 1.562(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn2A 42.24(10) . . ?
O1 Zn1 O2 81.30(12) . . ?
O1 Zn1 O9 91.6(4) . . ?
O1 Zn1 N1 92.34(12) . . ?
O1 Zn1 N2 170.6(3) . . ?
O2 Zn1 Zn2A 40.76(9) . . ?
O2 Zn1 O9 85.1(3) . . ?
O2 Zn1 N1 172.1(3) . . ?
O2 Zn1 N2 90.51(13) . . ?
O9 Zn1 Zn2A 78.6(3) . . ?
N1 Zn1 Zn2A 133.91(17) . . ?
N1 Zn1 O9 99.9(3) . . ?
N1 Zn1 N2 95.43(17) . . ?
N2 Zn1 Zn2A 130.58(11) . . ?
N2 Zn1 O9 92.3(2) . . ?
O2 Zn1A O1 74.23(16) . . ?
O3 Zn1A O1 89.17(11) . . ?
O3 Zn1A O2 96.46(18) . . ?
O3 Zn1A N1 103.3(2) . . ?
N1 Zn1A O1 85.31(19) . . ?
N1 Zn1A O2 151.3(4) . . ?
N2 Zn1A O1 154.6(4) . . ?
N2 Zn1A O2 91.95(12) . . ?
N2 Zn1A O3 113.9(4) . . ?
N2 Zn1A N1 98.74(12) . . ?
O1 Zn2 O2 75.62(11) . . ?
O1 Zn2 O10 87.70(18) . . ?
O2 Zn2 O10 92.59(17) . . ?
N3 Zn2 O1 162.2(3) . . ?
N3 Zn2 O2 87.79(12) . . ?
N3 Zn2 O10 99.7(2) . . ?
N4 Zn2 O1 92.74(10) . . ?
N4 Zn2 O2 167.0(2) . . ?
N4 Zn2 O10 92.6(3) . . ?
N4 Zn2 N3 103.02(12) . . ?
O1 Zn2A Zn1 40.24(7) . . ?
O1 Zn2A N3 153.5(3) . . ?
O1 Zn2A N4 86.55(14) . . ?
O2 Zn2A Zn1 40.68(9) . . ?
O2 Zn2A O1 79.27(9) . . ?
O2 Zn2A N3 89.58(10) . . ?
O2 Zn2A N4 152.0(3) . . ?
O6 Zn2A Zn1 107.9(3) . . ?
O6 Zn2A O1 103.9(2) . . ?
O6 Zn2A O2 116.9(3) . . ?
O6 Zn2A N3 102.56(17) . . ?
O6 Zn2A N4 89.81(12) . . ?
N3 Zn2A Zn1 129.45(14) . . ?
N3 Zn2A N4 92.71(18) . . ?
N4 Zn2A Zn1 126.03(14) . . ?
Zn1 O1 Zn2A 97.52(14) . . ?
Zn2 O1 Zn1A 101.73(10) . . ?
C5 O1 Zn1 129.69(19) . . ?
C5 O1 Zn1A 126.27(18) . . ?
C5 O1 Zn2 125.75(19) . . ?
C5 O1 Zn2A 132.67(18) . . ?
Zn1 O2 Zn2A 98.56(16) . . ?
Zn1A O2 Zn2 103.21(12) . . ?
C14 O2 Zn1 130.27(19) . . ?
C14 O2 Zn1A 126.0(2) . . ?
C14 O2 Zn2 129.77(18) . . ?
C14 O2 Zn2A 127.39(18) . . ?
N5 O3 Zn1A 117.8(2) . . ?
N6 O6 Zn2A 121.6(2) . . ?
Zn1 O9 H9 107.7 . . ?
C26 O9 Zn1 126.5(5) . . ?
C26 O9 H9 109.5 . . ?
Zn2 O10 H10 109.2 . . ?
C25 O10 Zn2 125.2(5) . . ?
C25 O10 H10 109.5 . . ?
C8 N1 Zn1 122.6(2) . . ?
C8 N1 Zn1A 125.5(2) . . ?
C8 N1 C19 116.7(3) . . ?
C19 N1 Zn1 120.6(2) . . ?
C19 N1 Zn1A 116.3(2) . . ?
C18 N2 Zn1 121.7(2) . . ?
C18 N2 Zn1A 124.0(2) . . ?
C18 N2 C21 115.4(3) . . ?
C21 N2 Zn1 122.3(2) . . ?
C21 N2 Zn1A 120.0(2) . . ?
C17 N3 Zn2 127.6(2) . . ?
C17 N3 Zn2A 119.4(2) . . ?
C17 N3 C24 116.0(3) . . ?
C24 N3 Zn2 116.4(2) . . ?
C24 N3 Zn2A 122.5(2) . . ?
C9 N4 Zn2 124.3(2) . . ?
C9 N4 Zn2A 123.1(2) . . ?
C9 N4 C22 116.1(3) . . ?
C22 N4 Zn2 119.2(2) . . ?
C22 N4 Zn2A 119.78(19) . . ?
O3 N5 O4 125.5(4) . . ?
O3 N5 O5 107.7(3) . . ?
O4 N5 O5 108.7(5) . . ?
O5A N5 O4A 117.4(5) . . ?
O7 N6 O6 117.5(3) . . ?
O8 N6 O6 123.9(3) . . ?
O8 N6 O7 118.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 116.7(3) . . ?
C7 C2 C1 122.3(3) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.0(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C8 114.7(3) . . ?
C5 C4 C8 125.3(3) . . ?
O1 C5 C4 121.2(2) . . ?
O1 C5 C6 121.6(2) . . ?
C4 C5 C6 117.2(2) . . ?
C5 C6 C9 125.2(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 C9 114.9(3) . . ?
C2 C7 C6 123.1(3) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N1 C8 C4 128.5(3) . . ?
N1 C8 H8 115.7 . . ?
C4 C8 H8 115.7 . . ?
N4 C9 C6 128.5(3) . . ?
N4 C9 H9A 115.7 . . ?
C6 C9 H9A 115.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 C16 116.3(3) . . ?
C16 C11 C10 121.4(3) . . ?
C11 C12 H12 118.2 . . ?
C11 C12 C13 123.7(3) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 C17 115.7(3) . . ?
C14 C13 C17 124.7(3) . . ?
O2 C14 C13 121.1(3) . . ?
O2 C14 C15 121.8(3) . . ?
C15 C14 C13 117.1(3) . . ?
C14 C15 C18 124.7(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 C18 115.0(3) . . ?
C11 C16 C15 123.1(3) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N3 C17 C13 129.0(3) . . ?
N3 C17 H17 115.5 . . ?
C13 C17 H17 115.5 . . ?
N2 C18 C15 129.5(3) . . ?
N2 C18 H18 115.2 . . ?
C15 C18 H18 115.2 . . ?
N1 C19 H19A 107.6 . . ?
N1 C19 H19B 107.6 . . ?
N1 C19 H19C 109.7 . . ?
N1 C19 H19D 109.7 . . ?
H19A C19 H19B 107.1 . . ?
H19C C19 H19D 108.2 . . ?
C20 C19 N1 109.7(3) . . ?
C20 C19 H19C 109.7 . . ?
C20 C19 H19D 109.7 . . ?
C20A C19 N1 118.7(3) . . ?
C20A C19 H19A 107.6 . . ?
C20A C19 H19B 107.6 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(5) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20A H20C 110.0 . . ?
C19 C20A H20D 110.0 . . ?
C19 C20A C21 108.5(4) . . ?
H20C C20A H20D 108.4 . . ?
C21 C20A H20C 110.0 . . ?
C21 C20A H20D 110.0 . . ?
N2 C21 C20 109.4(3) . . ?
N2 C21 C20A 109.0(3) . . ?
N2 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
N2 C21 H21C 109.8 . . ?
N2 C21 H21D 109.8 . . ?
C20 C21 H21C 109.8 . . ?
C20 C21 H21D 109.8 . . ?
C20A C21 H21A 109.9 . . ?
C20A C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
H21C C21 H21D 108.2 . . ?
N4 C22 H22A 108.8 . . ?
N4 C22 H22B 108.8 . . ?
N4 C22 C23 114.0(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C23A C22 N4 105.2(7) . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.8(3) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23A H23C 108.3 . . ?
C22 C23A H23D 108.3 . . ?
C22 C23A C24 116.1(11) . . ?
H23C C23A H23D 107.4 . . ?
C24 C23A H23C 108.3 . . ?
C24 C23A H23D 108.3 . . ?
N3 C24 C23 111.7(3) . . ?
N3 C24 C23A 108.9(6) . . ?
N3 C24 H24A 109.3 . . ?
N3 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O10 C25 H25A 109.5 . . ?
O10 C25 H25B 109.5 . . ?
O10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C5 C4 4.2(5) . . . . ?
Zn1 O1 C5 C6 -176.5(4) . . . . ?
Zn1 O2 C14 C13 -173.2(4) . . . . ?
Zn1 O2 C14 C15 6.5(5) . . . . ?
Zn1 N1 C8 C4 4.0(5) . . . . ?
Zn1 N1 C19 C20A 26.8(6) . . . . ?
Zn1 N2 C18 C15 -9.3(7) . . . . ?
Zn1 N2 C21 C20A -34.0(6) . . . . ?
Zn1A O1 C5 C4 21.0(4) . . . . ?
Zn1A O1 C5 C6 -159.6(3) . . . . ?
Zn1A O2 C14 C13 168.2(3) . . . . ?
Zn1A O2 C14 C15 -12.1(4) . . . . ?
Zn1A O3 N5 O4 172.7(5) . . . . ?
Zn1A O3 N5 O5 42.8(4) . . . . ?
Zn1A N1 C8 C4 -14.0(5) . . . . ?
Zn1A N1 C19 C20 -32.1(5) . . . . ?
Zn1A N2 C18 C15 8.2(7) . . . . ?
Zn1A N2 C21 C20 11.3(6) . . . . ?
Zn2 O1 C5 C4 168.1(3) . . . . ?
Zn2 O1 C5 C6 -12.6(4) . . . . ?
Zn2 O2 C14 C13 1.6(4) . . . . ?
Zn2 O2 C14 C15 -178.6(3) . . . . ?
Zn2 N3 C17 C13 -1.2(5) . . . . ?
Zn2 N3 C24 C23A -21.2(7) . . . . ?
Zn2 N4 C9 C6 6.0(5) . . . . ?
Zn2 N4 C22 C23A 33.4(7) . . . . ?
Zn2A O1 C5 C4 -171.0(3) . . . . ?
Zn2A O1 C5 C6 8.3(4) . . . . ?
Zn2A O2 C14 C13 -20.0(4) . . . . ?
Zn2A O2 C14 C15 159.7(3) . . . . ?
Zn2A O6 N6 O7 -43.3(4) . . . . ?
Zn2A O6 N6 O8 139.3(4) . . . . ?
Zn2A N3 C17 C13 17.5(5) . . . . ?
Zn2A N3 C24 C23 22.4(4) . . . . ?
Zn2A N4 C9 C6 -13.4(4) . . . . ?
Zn2A N4 C22 C23 -12.5(4) . . . . ?
O1 C5 C6 C7 179.9(2) . . . . ?
O1 C5 C6 C9 1.9(4) . . . . ?
O2 C14 C15 C16 -178.9(3) . . . . ?
O2 C14 C15 C18 2.3(5) . . . . ?
N1 C19 C20 C21 84.6(4) . . . . ?
N1 C19 C20A C21 -73.2(5) . . . . ?
N4 C22 C23 C24 69.3(4) . . . . ?
N4 C22 C23A C24 -84.4(10) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C1 C2 C7 C6 -177.5(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 C8 177.8(2) . . . . ?
C3 C2 C7 C6 2.0(4) . . . . ?
C3 C4 C5 O1 -178.9(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C3 C4 C8 N1 174.2(3) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C4 C5 C6 C9 -178.7(2) . . . . ?
C5 C4 C8 N1 -7.1(4) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C5 C6 C9 N4 1.9(5) . . . . ?
C7 C2 C3 C4 -0.9(4) . . . . ?
C7 C6 C9 N4 -176.1(3) . . . . ?
C8 N1 C19 C20 134.7(4) . . . . ?
C8 N1 C19 C20A -149.9(4) . . . . ?
C8 C4 C5 O1 2.5(4) . . . . ?
C8 C4 C5 C6 -176.8(2) . . . . ?
C9 N4 C22 C23 156.4(3) . . . . ?
C9 N4 C22 C23A -139.1(7) . . . . ?
C9 C6 C7 C2 177.0(3) . . . . ?
C10 C11 C12 C13 -178.5(3) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C17 -177.4(3) . . . . ?
C12 C11 C16 C15 -1.1(5) . . . . ?
C12 C13 C14 O2 178.5(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C12 C13 C17 N3 -178.4(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C18 -178.0(3) . . . . ?
C14 C13 C17 N3 3.8(5) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C14 C15 C18 N2 -0.1(7) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
C16 C15 C18 N2 -179.0(4) . . . . ?
C17 N3 C24 C23 -140.9(3) . . . . ?
C17 N3 C24 C23A 156.6(7) . . . . ?
C17 C13 C14 O2 -3.8(4) . . . . ?
C17 C13 C14 C15 176.5(3) . . . . ?
C18 N2 C21 C20 -160.6(4) . . . . ?
C18 N2 C21 C20A 136.9(4) . . . . ?
C18 C15 C16 C11 179.2(3) . . . . ?
C19 N1 C8 C4 -179.4(3) . . . . ?
C19 C20 C21 N2 -73.3(5) . . . . ?
C19 C20A C21 N2 75.0(5) . . . . ?
C21 N2 C18 C15 179.8(4) . . . . ?
C22 N4 C9 C6 178.1(3) . . . . ?
C22 C23 C24 N3 -75.4(4) . . . . ?
C22 C23A C24 N3 79.0(11) . . . . ?
C24 N3 C17 C13 -178.7(3) . . . . ?

_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 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.913
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
