# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_en-mein
_database_code_depnum_ccdc_archive 'CCDC 2239949'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang'
;Hubei Normal University
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N2, C H4 O'
_chemical_formula_sum            'C13 H15 N2 O'
_chemical_formula_weight         215.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   7.9627(9)
_cell_length_b                   9.0418(9)
_cell_length_c                   9.2723(9)
_cell_angle_alpha                68.798(9)
_cell_angle_beta                 76.506(9)
_cell_angle_gamma                83.945(9)
_cell_volume                     605.05(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1250
_cell_measurement_theta_min      5.2310
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4747
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         5.234
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -23.00   0.50    0.20    --  -41.86 -48.00   4.00   52
  2  ω    -88.00 -56.00   0.50    0.20    --  -41.86 -48.00   4.00   64
  3  ω    -66.00 -38.00   0.50    0.20    --  -41.86 -32.00 -60.00   56
  4  ω    -29.00  25.00   0.50    0.20    --  -41.86  54.00-120.00  108
  5  ω    -58.00 -32.00   0.50    0.20    --  -41.86  54.00-120.00   52
  6  ω   -101.00 -56.00   0.50    0.20    --  -41.86 138.00 -90.00   90
  7  ω    -98.00 -70.00   0.50    0.20    --  -41.86 138.00-150.00   56
  8  ω    -64.00 -34.00   0.50    0.20    --  -41.86 138.00-150.00   60
  9  ω   -107.00 -43.00   0.50    0.20    --  -94.76  42.00 -60.00  128
 10  ω    -78.00 -21.00   0.50    0.20    --  -94.76  96.00 -30.00  114
 11  ω   -108.00 -70.00   0.50    0.20    --  -41.86 -32.00 -60.00   76
 12  ω   -133.00 -77.00   0.50    0.20    --  -94.76 -48.00   4.00  112
 13  ω   -110.00 -84.00   0.50    0.20    --  -94.76 -33.00  60.00   52
 14  ω    -50.00 -23.00   0.50    0.20    --  -41.86 -54.00  90.00   54
 15  ω    -57.00 -25.00   0.50    0.20    --  -41.86 -54.00 150.00   64
 16  ω    -35.00  -9.00   0.50    0.20    --  -41.86  48.00 152.00   52
 17  ω     32.00  57.00   0.50    0.20    --   43.42  48.00 152.00   50
 18  ω     80.00 123.00   0.50    0.20    --   96.32  48.00 152.00   86
 19  ω    130.00 169.00   0.50    0.20    --   96.32  96.00  90.00   78
 20  ω    130.00 163.00   0.50    0.20    --   96.32 117.00  30.00   66
 21  ω     82.00 150.00   0.50    0.20    --   96.32  42.00 -60.00  136
 22  ω     86.00 120.00   0.50    0.20    --   96.32 -17.00 -30.00   68
 23  ω     60.00 123.00   0.50    0.20    --   96.32 -77.00   0.00  126
 24  ω     48.00  73.00   0.50    0.20    --   96.32 -48.00   4.00   50
 25  ω     29.00  95.00   0.50    0.20    --   96.32 -96.00   0.00  132
 26  ω     43.00  69.00   0.50    0.20    --   96.32 -17.00 -30.00   52
 27  ω     30.00 116.00   0.50    0.20    --   96.32 -50.00 -30.00  172
 28  ω     33.00 107.00   0.50    0.20    --   96.32-117.00 -30.00  148
 29  ω     23.00  49.00   0.50    0.20    --   43.42 -48.00   4.00   52
 30  ω      0.00  65.00   0.50    0.20    --   43.42-104.00 -30.00  130
 31  ω    -19.00   8.00   0.50    0.20    --   43.42 -48.00   4.00   54
 32  ω   -108.00 -79.00   0.50    0.20    --  -41.86 -54.00  90.00   58
 33  ω   -105.00 -68.00   0.50    0.20    --  -41.86 -54.00 150.00   74
 34  ω    -94.00 -69.00   0.50    0.20    --  -94.76  48.00 152.00   50
 35  ω   -159.00-126.00   0.50    0.20    --  -94.76 -33.00  60.00   66
 36  ω     63.00  89.00   0.50    0.20    --   43.42 138.00   0.00   52
 37  ω     79.00 105.00   0.50    0.20    --   96.32 117.00  30.00   52
 38  ω     30.00 104.00   0.50    0.20    --   96.32 -17.00 150.00  148
 39  ω     31.00 116.00   0.50    0.20    --   96.32 -68.00 150.00  170
 40  ω   -161.00 -97.00   0.50    0.20    --  -94.76 -59.00-180.00  128
 41  ω     65.00 107.00   0.50    0.20    --   96.32 -87.00-180.00   84
 42  ω     90.00 132.00   0.50    0.20    --   96.32-145.00-180.00   84
 43  ω     37.00  83.00   0.50    0.20    --   96.32-145.00-180.00   92
 44  ω     36.00 113.00   0.50    0.20    --   96.32-117.00-180.00  154
 45  ω     80.00 157.00   0.50    0.20    --   96.32  42.00-180.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1973264000
_diffrn_orient_matrix_UB_12      0.0265612000
_diffrn_orient_matrix_UB_13      0.0227661000
_diffrn_orient_matrix_UB_21      0.0051956000
_diffrn_orient_matrix_UB_22      0.0953714000
_diffrn_orient_matrix_UB_23      0.1069239000
_diffrn_orient_matrix_UB_31      0.0253735000
_diffrn_orient_matrix_UB_32      0.1536737000
_diffrn_orient_matrix_UB_33      -0.1458791000
_diffrn_oxdiff_digest_frames     
;
01cded77206ea0dbb46ff644f50437fe4e00031eac6
;
_diffrn_oxdiff_digest_hkl        
;
01ccfe0deef8717841a4fbcea32ca06e44ab95
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2016
_reflns_number_total             2190
_reflns_odcompleteness_completeness 99.45
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.026
_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)+(0.0629P)²+0.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1158
_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:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C9(H9), C1(H1), C2(H2), C10(H10)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_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
N1 N 0.73768(13) 0.25252(12) 0.39098(12) 0.0397(3) Uani 1 1 d . . . . .
O1 O 0.26297(16) 0.11038(15) 0.20211(15) 0.0742(4) Uani 1 1 d . . . . .
H1A H 0.345784 0.133903 0.227340 0.111 Uiso 1 1 calc GR . . . .
N2 N 0.52532(15) 0.21409(15) 0.29415(14) 0.0549(3) Uani 1 1 d . . . . .
C6 C 0.94902(15) 0.36478(14) 0.47802(14) 0.0372(3) Uani 1 1 d . . . . .
C12 C 0.90735(15) 0.37690(14) 0.62957(14) 0.0384(3) Uani 1 1 d . . . . .
C7 C 1.03886(14) 0.48700(14) 0.34853(14) 0.0380(3) Uani 1 1 d . . . . .
C5 C 0.89643(16) 0.22123(15) 0.45335(15) 0.0410(3) Uani 1 1 d . . . . .
H5A H 0.989118 0.190818 0.380011 0.049 Uiso 1 1 calc R . . . .
H5B H 0.878348 0.133261 0.553291 0.049 Uiso 1 1 calc R . . . .
C8 C 1.08104(17) 0.48079(16) 0.19223(15) 0.0453(3) Uani 1 1 d . . . . .
H8 H 1.044631 0.395396 0.174883 0.054 Uiso 1 1 calc R . . . .
C3 C 0.66930(17) 0.15295(16) 0.34105(14) 0.0439(3) Uani 1 1 d . . . . .
C11 C 1.19011(18) 0.74038(17) 0.23641(16) 0.0501(4) Uani 1 1 d . . . . .
H11 H 1.227778 0.828043 0.248960 0.060 Uiso 1 1 calc R . . . .
C9 C 1.17236(19) 0.59561(19) 0.06908(16) 0.0532(4) Uani 1 1 d . . . . .
H9 H 1.198109 0.588057 -0.031179 0.064 Uiso 1 1 calc R . . . .
C1 C 0.62918(17) 0.38353(17) 0.37533(18) 0.0521(4) Uani 1 1 d . . . . .
H1 H 0.641760 0.471632 0.400849 0.062 Uiso 1 1 calc R . . . .
C2 C 0.50080(19) 0.3579(2) 0.31538(19) 0.0594(4) Uani 1 1 d . . . . .
H2 H 0.408549 0.427935 0.291733 0.071 Uiso 1 1 calc R . . . .
C10 C 1.2289(2) 0.72671(18) 0.09146(16) 0.0569(4) Uani 1 1 d . . . . .
H10 H 1.293143 0.804326 0.006229 0.068 Uiso 1 1 calc R . . . .
C4 C 0.7503(2) -0.00211(18) 0.3400(2) 0.0626(4) Uani 1 1 d . . . . .
H4A H 0.861875 0.014653 0.270069 0.094 Uiso 1 1 calc GR . . . .
H4B H 0.678544 -0.054630 0.304193 0.094 Uiso 1 1 calc GR . . . .
H4C H 0.762809 -0.066757 0.445038 0.094 Uiso 1 1 calc GR . . . .
C13 C 0.2850(3) 0.1706(3) 0.0368(2) 0.0830(6) Uani 1 1 d . . . . .
H13A H 0.317057 0.279767 -0.002522 0.125 Uiso 1 1 calc GR . . . .
H13B H 0.178758 0.162921 0.008155 0.125 Uiso 1 1 calc GR . . . .
H13C H 0.374248 0.110375 -0.008377 0.125 Uiso 1 1 calc GR . . . .


_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
N1 C5 1.4696(15) . ?
N1 C3 1.3579(16) . ?
N1 C1 1.3744(17) . ?
O1 H1A 0.8200 . ?
O1 C13 1.403(2) . ?
N2 C3 1.3169(18) . ?
N2 C2 1.372(2) . ?
C6 C12 1.4082(17) . ?
C6 C7 1.4073(17) . ?
C6 C5 1.5122(16) . ?
C12 C7 1.4393(17) 2_766 ?
C12 C11 1.4287(18) 2_766 ?
C7 C8 1.4297(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.351(2) . ?
C3 C4 1.482(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.3548(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.409(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.347(2) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C3 N1 C5 125.40(11) . . ?
C3 N1 C1 107.27(11) . . ?
C1 N1 C5 127.31(10) . . ?
C13 O1 H1A 109.5 . . ?
C3 N2 C2 105.75(11) . . ?
C12 C6 C5 120.24(11) . . ?
C7 C6 C12 120.05(11) . . ?
C7 C6 C5 119.71(11) . . ?
C6 C12 C7 119.50(11) . 2_766 ?
C6 C12 C11 122.31(12) . 2_766 ?
C11 C12 C7 118.18(11) 2_766 2_766 ?
C6 C7 C12 120.43(11) . 2_766 ?
C6 C7 C8 121.87(11) . . ?
C8 C7 C12 117.70(11) . 2_766 ?
N1 C5 C6 111.85(10) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.77(12) . . ?
C9 C8 H8 119.1 . . ?
N1 C3 C4 123.28(12) . . ?
N2 C3 N1 110.74(12) . . ?
N2 C3 C4 125.98(12) . . ?
C12 C11 H11 119.3 2_766 . ?
C10 C11 C12 121.46(13) . 2_766 ?
C10 C11 H11 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.46(12) . . ?
C10 C9 H9 119.8 . . ?
N1 C1 H1 127.1 . . ?
C2 C1 N1 105.79(13) . . ?
C2 C1 H1 127.1 . . ?
N2 C2 H2 124.8 . . ?
C1 C2 N2 110.45(13) . . ?
C1 C2 H2 124.8 . . ?
C11 C10 C9 120.39(13) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
N1 C1 C2 N2 0.43(17) . . . . ?
C6 C7 C8 C9 -177.72(12) . . . . ?
C12 C6 C7 C12 1.58(19) . . . 2_766 ?
C12 C6 C7 C8 -178.88(10) . . . . ?
C12 C6 C5 N1 98.58(13) . . . . ?
C12 C7 C8 C9 1.83(19) 2_766 . . . ?
C12 C11 C10 C9 0.4(2) 2_766 . . . ?
C7 C6 C12 C7 -1.57(18) . . . 2_766 ?
C7 C6 C12 C11 177.22(11) . . . 2_766 ?
C7 C6 C5 N1 -80.97(13) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C5 N1 C3 N2 179.08(11) . . . . ?
C5 N1 C3 C4 -1.38(19) . . . . ?
C5 N1 C1 C2 -179.13(12) . . . . ?
C5 C6 C12 C7 178.88(10) . . . 2_766 ?
C5 C6 C12 C11 -2.32(18) . . . 2_766 ?
C5 C6 C7 C12 -178.86(10) . . . 2_766 ?
C5 C6 C7 C8 0.68(17) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C3 N1 C5 C6 172.51(11) . . . . ?
C3 N1 C1 C2 -0.51(15) . . . . ?
C3 N2 C2 C1 -0.17(17) . . . . ?
C1 N1 C5 C6 -9.10(17) . . . . ?
C1 N1 C3 N2 0.42(15) . . . . ?
C1 N1 C3 C4 179.96(13) . . . . ?
C2 N2 C3 N1 -0.16(15) . . . . ?
C2 N2 C3 C4 -179.68(14) . . . . ?

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_210723c_0m
_database_code_depnum_ccdc_archive 'CCDC 2239952'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang' 'Hubei Normal University'
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C152 H120 Cd4 N16 O16), 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H44 Cd N6 O6'
_chemical_formula_weight         865.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.0063(9)
_cell_length_b                   24.063(3)
_cell_length_c                   20.759(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.238(2)
_cell_angle_gamma                90
_cell_volume                     3975.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.697
_cell_measurement_theta_min      2.600
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0544 before and 0.0399 after correction.
The Ratio of minimum to maximum transmission is 0.8919.
The λ/2 correction factor is 0.0015.
;
_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    1.446
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21297
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.121
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5770
_reflns_number_total             6497
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+1.9465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0660
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C6(H6), C10(H10), C9(H9), C19(H19), C16(H16),
 C18(H18), C17(H17), C20(H20)
2.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.000000 0.67993(2) 0.250000 0.02945(4) Uani 1 2 d S T P . .
O2 O 0.26558(13) 0.70583(6) 0.28130(6) 0.0558(3) Uani 1 1 d . . . . .
N2 N 0.19565(14) 0.56924(5) 0.10315(6) 0.0387(2) Uani 1 1 d . . . . .
O1 O 0.10011(13) 0.74021(6) 0.34791(6) 0.0568(3) Uani 1 1 d . . . . .
N1 N 0.11850(14) 0.61726(5) 0.18482(6) 0.0380(2) Uani 1 1 d . . . . .
C2 C 0.39582(14) 0.74099(5) 0.38027(6) 0.0309(2) Uani 1 1 d . . . . .
C5 C 0.67705(14) 0.74947(5) 0.47435(6) 0.0291(2) Uani 1 1 d . . . . .
C8 C 0.06713(16) 0.59566(6) 0.12738(7) 0.0371(3) Uani 1 1 d . . . . .
C1 C 0.24259(16) 0.72956(6) 0.33338(6) 0.0343(2) Uani 1 1 d . . . . .
C7 C 0.38018(16) 0.76329(7) 0.44071(6) 0.0419(3) Uani 1 1 d . . . . .
H7 H 0.275786 0.775655 0.450469 0.050 Uiso 1 1 calc R . . . .
C4 C 0.69284(16) 0.72996(7) 0.41210(6) 0.0413(3) Uani 1 1 d . . . . .
H4 H 0.798177 0.719527 0.401350 0.050 Uiso 1 1 calc R . . . .
C3 C 0.55436(16) 0.72574(7) 0.36569(7) 0.0418(3) Uani 1 1 d . . . . .
H3 H 0.568294 0.712570 0.324492 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4066(2) 0.46647(7) 0.03886(7) 0.0454(3) Uani 1 1 d . . . . .
C13 C 0.3492(2) 0.51989(7) 0.02188(7) 0.0446(3) Uani 1 1 d . . . . .
C12 C 0.1819(2) 0.53918(8) 0.04087(8) 0.0487(4) Uani 1 1 d . . . . .
H12A H 0.129292 0.563317 0.007144 0.058 Uiso 1 1 calc R . . . .
H12B H 0.109610 0.507142 0.043732 0.058 Uiso 1 1 calc R . . . .
C6 C 0.51866(16) 0.76745(7) 0.48709(6) 0.0418(3) Uani 1 1 d . . . . .
H6 H 0.505179 0.782539 0.527447 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5579(2) 0.44556(7) 0.01558(7) 0.0461(3) Uani 1 1 d . . . . .
C10 C 0.28465(19) 0.60288(7) 0.19785(8) 0.0471(3) Uani 1 1 d . . . . .
H10 H 0.353041 0.612052 0.235449 0.057 Uiso 1 1 calc R . . . .
C9 C 0.33388(19) 0.57340(8) 0.14786(8) 0.0498(4) Uani 1 1 d . . . . .
H9 H 0.440218 0.558862 0.144509 0.060 Uiso 1 1 calc R . . . .
C19 C 0.3219(3) 0.43119(8) 0.08037(9) 0.0583(4) Uani 1 1 d . . . . .
H19 H 0.226543 0.444348 0.097315 0.070 Uiso 1 1 calc R . . . .
O3 O 0.9405(3) 0.45096(12) 0.12225(11) 0.1120(7) Uani 1 1 d . . . . .
C16 C 0.6056(3) 0.38976(8) 0.03127(10) 0.0602(5) Uani 1 1 d . . . . .
H16 H 0.698880 0.374742 0.014537 0.072 Uiso 1 1 calc R . . . .
N3 N 0.8098(3) 0.40584(11) 0.19761(10) 0.0851(6) Uani 1 1 d . . . . .
C11 C -0.1070(2) 0.59811(9) 0.09400(10) 0.0604(5) Uani 1 1 d . . . . .
H11A H -0.105431 0.615119 0.052237 0.091 Uiso 1 1 calc GR . . . .
H11B H -0.176419 0.619651 0.119509 0.091 Uiso 1 1 calc GR . . . .
H11C H -0.151533 0.561147 0.088728 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.3767(3) 0.37950(9) 0.09549(11) 0.0715(6) Uani 1 1 d . . . . .
H18 H 0.320078 0.357775 0.123131 0.086 Uiso 1 1 calc R . . . .
C17 C 0.5186(3) 0.35802(9) 0.06995(11) 0.0716(6) Uani 1 1 d . . . . .
H17 H 0.553080 0.321781 0.079636 0.086 Uiso 1 1 calc R . . . .
C20 C 0.9009(3) 0.40839(15) 0.14877(13) 0.0893(8) Uani 1 1 d . . . . .
H20 H 0.938436 0.374961 0.133068 0.107 Uiso 1 1 calc R . . . .
C21 C 0.7442(5) 0.45584(19) 0.2229(2) 0.1312(14) Uani 1 1 d . . . . .
H21A H 0.798107 0.487443 0.205902 0.197 Uiso 1 1 calc GR . . . .
H21B H 0.765140 0.455737 0.269270 0.197 Uiso 1 1 calc GR . . . .
H21C H 0.625334 0.457803 0.210268 0.197 Uiso 1 1 calc GR . . . .
C22 C 0.7616(5) 0.35280(17) 0.22425(17) 0.1211(13) Uani 1 1 d . . . . .
H22A H 0.641389 0.349562 0.219276 0.182 Uiso 1 1 calc GR . . . .
H22B H 0.802550 0.350995 0.269417 0.182 Uiso 1 1 calc GR . . . .
H22C H 0.809205 0.322945 0.201583 0.182 Uiso 1 1 calc GR . . . .


_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
Cd1 O2 2.2432(11) . ?
Cd1 O2 2.2432(11) 2 ?
Cd1 O1 2.5541(12) . ?
Cd1 O1 2.5541(12) 2 ?
Cd1 N1 2.2986(12) 2 ?
Cd1 N1 2.2987(12) . ?
O2 C1 1.2536(17) . ?
N2 C8 1.3522(17) . ?
N2 C12 1.4751(18) . ?
N2 C9 1.3687(19) . ?
O1 C1 1.2381(17) . ?
N1 C8 1.3245(17) . ?
N1 C10 1.3728(18) . ?
C2 C1 1.5063(16) . ?
C2 C7 1.3827(18) . ?
C2 C3 1.3860(18) . ?
C5 C5 1.493(2) 7_666 ?
C5 C4 1.3935(17) . ?
C5 C6 1.3922(17) . ?
C8 C11 1.489(2) . ?
C7 C6 1.3908(17) . ?
C4 C3 1.3913(17) . ?
C14 C13 1.397(2) . ?
C14 C15 1.443(2) . ?
C14 C19 1.432(2) . ?
C13 C12 1.510(2) . ?
C13 C15 1.405(2) 5_665 ?
C15 C16 1.424(3) . ?
C10 C9 1.351(2) . ?
C19 C18 1.345(3) . ?
O3 C20 1.221(4) . ?
C16 C17 1.355(3) . ?
N3 C20 1.313(3) . ?
N3 C21 1.435(4) . ?
N3 C22 1.460(4) . ?
C18 C17 1.403(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 147.73(8) . 2 ?
O2 Cd1 O1 106.16(5) . 2 ?
O2 Cd1 O1 53.56(4) . . ?
O2 Cd1 O1 106.16(5) 2 . ?
O2 Cd1 O1 53.56(4) 2 2 ?
O2 Cd1 N1 116.78(5) . 2 ?
O2 Cd1 N1 116.78(5) 2 . ?
O2 Cd1 N1 85.06(4) . . ?
O2 Cd1 N1 85.07(4) 2 2 ?
O1 Cd1 O1 110.78(7) 2 . ?
N1 Cd1 O1 91.03(5) 2 . ?
N1 Cd1 O1 91.04(5) . 2 ?
N1 Cd1 O1 136.64(4) 2 2 ?
N1 Cd1 O1 136.64(4) . . ?
N1 Cd1 N1 98.01(6) 2 . ?
C1 O2 Cd1 98.80(8) . . ?
C8 N2 C12 124.71(12) . . ?
C8 N2 C9 107.77(11) . . ?
C9 N2 C12 127.44(12) . . ?
C1 O1 Cd1 84.62(8) . . ?
C8 N1 Cd1 132.82(10) . . ?
C8 N1 C10 106.13(11) . . ?
C10 N1 Cd1 120.17(9) . . ?
C7 C2 C1 120.64(11) . . ?
C7 C2 C3 118.45(11) . . ?
C3 C2 C1 120.75(11) . . ?
C4 C5 C5 121.63(13) . 7_666 ?
C6 C5 C5 121.16(13) . 7_666 ?
C6 C5 C4 117.21(10) . . ?
N2 C8 C11 123.87(13) . . ?
N1 C8 N2 110.18(12) . . ?
N1 C8 C11 125.92(13) . . ?
O2 C1 C2 117.06(12) . . ?
O1 C1 O2 122.00(12) . . ?
O1 C1 C2 120.80(12) . . ?
C2 C7 C6 120.80(12) . . ?
C3 C4 C5 121.40(12) . . ?
C2 C3 C4 120.61(12) . . ?
C13 C14 C15 120.10(14) . . ?
C13 C14 C19 122.22(15) . . ?
C19 C14 C15 117.67(16) . . ?
C14 C13 C12 119.59(15) . . ?
C14 C13 C15 120.31(14) . 5_665 ?
C15 C13 C12 120.02(16) 5_665 . ?
N2 C12 C13 113.33(12) . . ?
C7 C6 C5 121.35(12) . . ?
C13 C15 C14 119.54(15) 5_665 . ?
C13 C15 C16 122.63(16) 5_665 . ?
C16 C15 C14 117.82(15) . . ?
C9 C10 N1 109.78(13) . . ?
C10 C9 N2 106.11(13) . . ?
C18 C19 C14 121.66(18) . . ?
C17 C16 C15 121.64(18) . . ?
C20 N3 C21 119.9(3) . . ?
C20 N3 C22 121.7(3) . . ?
C21 N3 C22 118.2(3) . . ?
C19 C18 C17 120.65(19) . . ?
C16 C17 C18 120.4(2) . . ?
O3 C20 N3 125.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2239950'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang'
;Hubei Normal University
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cd N3 O5, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C23 H26 Cd N4 O6.50'
_chemical_formula_weight         574.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   21.516(3)
_cell_length_b                   6.3257(8)
_cell_length_c                   20.465(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.404(2)
_cell_angle_gamma                90
_cell_volume                     2472.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.817
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.7457.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25276
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.954
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6566
_reflns_number_total             8005
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.039
_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)+(0.0362P)²+0.7704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O6A-C21A \\sim O6-C21
 with sigma of 0.02
 N4-C21A \\sim N4-C21
 with sigma of 0.02
 N4-C22 \\sim N4-C22A
 with sigma of 0.02
 N4-C23 \\sim N4-C23A
 with sigma of 0.02
3. Restrained planarity
 C22A, N4, C23A, C21A, O6A
 with sigma of 0.1
4. Rigid bond restraints
 N4, C21, C22, O6, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21A, H23D, H22F, H21A, H23F, O6A, C23A, C22A, H23E, H22D, H22E, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O6 \\sim C22 \\sim C23 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O6A \\sim C21A \\sim N4 \\sim C23A \\sim C22A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O6 \\sim H23A \\sim H22C \\sim C21 \\sim H23C \\sim H21 \\sim C23 \\sim C22
\\sim H23B \\sim H22A \\sim H22B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
6. Rigid body (RIGU) restrains
 C22, C23, N4, C21, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C23, C22, N4, C21A, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C21A)=Sof(H21A)=Sof(O6A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(O6)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: H7A(0.5) H7B(0.5)
8.a Riding coordinates:
 O7(H7A,H7B), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F)
8.b Rotating group:
 O1W(H1WA,H1WB)
8.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C13(H13A,H13B)
8.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C21A(H21A)
8.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
Cd1 Cd 0.09843(2) 0.38528(2) 0.41566(2) 0.02602(4) Uani 1 1 d . . . . .
O1 O 0.10402(8) 0.10683(19) 0.49268(7) 0.0359(3) Uani 1 1 d . . . . .
O2 O 0.09733(9) 0.4126(2) 0.53976(8) 0.0430(3) Uani 1 1 d . . . . .
O3 O 0.08580(8) -0.40941(19) 0.78915(7) 0.0387(3) Uani 1 1 d . . . . .
O4 O 0.09974(10) -0.1000(2) 0.84202(8) 0.0484(4) Uani 1 1 d . . . . .
O1W O 0.07759(8) 0.7481(2) 0.40721(8) 0.0445(3) Uani 1 1 d . . . . .
H1WA H 0.095973 0.805051 0.382533 0.067 Uiso 1 1 d GR . . . .
H1WB H 0.099373 0.803631 0.449934 0.067 Uiso 1 1 d GR . . . .
O6 O 0.3785(3) 0.5026(15) 0.7010(4) 0.172(3) Uani 0.719(9) 1 d D U . A 1
O7 O 0.500000 1.2799(8) 0.750000 0.1352(15) Uani 1 2 d S T P . .
H7A H 0.463770 1.357287 0.735390 0.203 Uiso 0.5 1 d R . . . .
H7B H 0.535790 1.359067 0.768620 0.203 Uiso 0.5 1 d R . . . .
N1 N 0.02588(7) -0.39467(19) 0.63657(8) 0.0271(3) Uani 1 1 d . . . . .
H1A H 0.041987 -0.468189 0.678258 0.032 Uiso 1 1 calc R . . . .
H1B H 0.036886 -0.466745 0.605984 0.032 Uiso 1 1 calc R . . . .
N2 N 0.21603(8) 0.4520(3) 0.45976(10) 0.0436(4) Uani 1 1 d . . . . .
N3 N 0.33032(9) 0.4295(3) 0.50668(12) 0.0560(5) Uani 1 1 d . . . . .
N4 N 0.29336(17) 0.6268(5) 0.7219(2) 0.1065(11) Uani 1 1 d D U . . .
C1 C 0.10032(8) 0.2164(3) 0.54237(8) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.09845(8) 0.1028(2) 0.60569(8) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.12468(9) 0.1988(3) 0.67457(9) 0.0301(3) Uani 1 1 d . . . . .
H3 H 0.145067 0.332123 0.682029 0.036 Uiso 1 1 calc R . . . .
C4 C 0.12028(10) 0.0952(3) 0.73169(9) 0.0309(3) Uani 1 1 d . . . . .
H4 H 0.137825 0.160025 0.777542 0.037 Uiso 1 1 calc R . . . .
C5 C 0.08994(9) -0.1051(2) 0.72187(9) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.06249(8) -0.2008(2) 0.65234(8) 0.0227(3) Uani 1 1 d . . . . .
C7 C 0.06813(8) -0.0962(2) 0.59497(8) 0.0240(3) Uani 1 1 d . . . . .
H7 H 0.051365 -0.160786 0.549160 0.029 Uiso 1 1 calc R . . . .
C8 C 0.09130(9) -0.2124(3) 0.78794(9) 0.0291(3) Uani 1 1 d . . . . .
C9 C 0.27197(11) 0.3422(4) 0.50287(14) 0.0506(5) Uani 1 1 d . . . . .
C10 C 0.24040(12) 0.6198(4) 0.43695(18) 0.0729(9) Uani 1 1 d . . . . .
H10 H 0.212683 0.727418 0.406514 0.088 Uiso 1 1 calc R . . . .
C11 C 0.31066(13) 0.6079(5) 0.4648(2) 0.0813(11) Uani 1 1 d . . . . .
H11 H 0.339710 0.702337 0.457023 0.098 Uiso 1 1 calc R . . . .
C12 C 0.27223(17) 0.1470(6) 0.5432(3) 0.1138(17) Uani 1 1 d . . . . .
H12A H 0.225221 0.095311 0.524914 0.171 Uiso 1 1 calc GR . . . .
H12B H 0.291091 0.177770 0.594715 0.171 Uiso 1 1 calc GR . . . .
H12C H 0.300552 0.041454 0.535931 0.171 Uiso 1 1 calc GR . . . .
C13 C 0.40239(12) 0.3553(5) 0.55338(19) 0.0756(9) Uani 1 1 d . . . . .
H13A H 0.402874 0.201981 0.554597 0.091 Uiso 1 1 calc R . . . .
H13B H 0.418146 0.405891 0.603261 0.091 Uiso 1 1 calc R . . . .
C14 C 0.45221(11) 0.4326(4) 0.52495(17) 0.0603(7) Uani 1 1 d . . . . .
C15 C 0.49242(13) 0.6134(4) 0.55515(17) 0.0622(7) Uani 1 1 d . . . . .
C16 C 0.48596(18) 0.7419(7) 0.6096(2) 0.0898(10) Uani 1 1 d . . . . .
H16 H 0.453942 0.703996 0.626283 0.108 Uiso 1 1 calc R . . . .
C17 C 0.5256(3) 0.9170(7) 0.6371(3) 0.1149(17) Uani 1 1 d . . . . .
H17 H 0.519881 0.998897 0.671636 0.138 Uiso 1 1 calc R . . . .
C18 C 0.5750(2) 0.9765(7) 0.6143(3) 0.1146(16) Uani 1 1 d . . . . .
H18 H 0.603001 1.094507 0.635009 0.137 Uiso 1 1 calc R . . . .
C19 C 0.58233(18) 0.8654(5) 0.5630(2) 0.0889(11) Uani 1 1 d . . . . .
H19 H 0.615225 0.909100 0.548308 0.107 Uiso 1 1 calc R . . . .
C20 C 0.45853(12) 0.3185(4) 0.47009(17) 0.0617(7) Uani 1 1 d . . . . .
C21 C 0.3498(3) 0.5362(15) 0.7424(5) 0.127(3) Uani 0.719(9) 1 d D U . A 1
H21 H 0.372938 0.489483 0.790854 0.152 Uiso 0.719(9) 1 calc R U . A 1
C22 C 0.2494(4) 0.6996(15) 0.6487(5) 0.153(3) Uani 0.719(9) 1 d D U . A 1
H22A H 0.245763 0.850809 0.648810 0.230 Uiso 0.719(9) 1 calc GR U . A 1
H22B H 0.203632 0.638304 0.631092 0.230 Uiso 0.719(9) 1 calc GR U . A 1
H22C H 0.269148 0.658365 0.617077 0.230 Uiso 0.719(9) 1 calc GR U . A 1
C23 C 0.2622(4) 0.6676(16) 0.7718(5) 0.148(3) Uani 0.719(9) 1 d D U . A 1
H23A H 0.293507 0.618289 0.820332 0.222 Uiso 0.719(9) 1 calc GR U . A 1
H23B H 0.218378 0.594322 0.754047 0.222 Uiso 0.719(9) 1 calc GR U . A 1
H23C H 0.254606 0.816620 0.773374 0.222 Uiso 0.719(9) 1 calc GR U . A 1
C21A C 0.3233(12) 0.467(3) 0.7655(13) 0.162(8) Uani 0.281(9) 1 d D U . A 2
H21A H 0.311758 0.425899 0.802139 0.194 Uiso 0.281(9) 1 calc R U . A 2
O6A O 0.3708(10) 0.369(3) 0.7538(14) 0.201(9) Uani 0.281(9) 1 d D U . A 2
C22A C 0.3290(16) 0.688(6) 0.6798(16) 0.240(15) Uani 0.281(9) 1 d D U . A 2
H22D H 0.349960 0.823335 0.697548 0.360 Uiso 0.281(9) 1 d R U . A 2
H22E H 0.296620 0.697685 0.628368 0.360 Uiso 0.281(9) 1 d R U . A 2
H22F H 0.364810 0.586785 0.686648 0.360 Uiso 0.281(9) 1 d R U . A 2
C23A C 0.2409(12) 0.767(5) 0.7164(18) 0.251(17) Uani 0.281(9) 1 d D U . A 2
H23D H 0.195724 0.726944 0.711037 0.377 Uiso 0.281(9) 1 d R U . A 2
H23E H 0.235134 0.859334 0.676817 0.377 Uiso 0.281(9) 1 d R U . A 2
H23F H 0.266764 0.838014 0.762517 0.377 Uiso 0.281(9) 1 d R U . 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
Cd1 O1 2.3296(12) . ?
Cd1 O2 2.5564(15) . ?
Cd1 O3 2.4802(14) 4 ?
Cd1 O4 2.3595(13) 4 ?
Cd1 O1W 2.3294(14) . ?
Cd1 N1 2.3808(14) 3_556 ?
Cd1 N2 2.3007(16) . ?
O1 C1 1.263(2) . ?
O2 C1 1.243(2) . ?
O3 C8 1.253(2) . ?
O4 C8 1.256(2) . ?
O6 C21 1.274(10) . ?
N1 C6 1.4125(19) . ?
N2 C9 1.316(3) . ?
N2 C10 1.358(3) . ?
N3 C9 1.341(3) . ?
N3 C11 1.361(3) . ?
N3 C13 1.475(3) . ?
N4 C21 1.229(6) . ?
N4 C22 1.430(8) . ?
N4 C23 1.479(8) . ?
N4 C21A 1.305(15) . ?
N4 C22A 1.444(18) . ?
N4 C23A 1.397(15) . ?
C1 C2 1.498(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.387(2) . ?
C3 C4 1.381(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.402(2) . ?
C5 C8 1.501(2) . ?
C6 C7 1.401(2) . ?
C9 C12 1.484(4) . ?
C10 C11 1.350(3) . ?
C13 C14 1.517(4) . ?
C14 C15 1.395(4) . ?
C14 C20 1.393(4) . ?
C15 C16 1.437(5) . ?
C15 C20 1.438(4) 3_666 ?
C16 C17 1.353(6) . ?
C17 C18 1.394(7) . ?
C18 C19 1.330(6) . ?
C19 C20 1.427(4) 3_666 ?
C21A O6A 1.306(18) . ?

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 Cd1 O2 53.13(4) . . ?
O1 Cd1 O3 134.39(4) . 4 ?
O1 Cd1 O4 80.90(5) . 4 ?
O1 Cd1 N1 91.15(5) . 3_556 ?
O3 Cd1 O2 170.44(4) 4 . ?
O4 Cd1 O2 133.98(4) 4 . ?
O4 Cd1 O3 53.71(4) 4 4 ?
O4 Cd1 N1 94.22(6) 4 3_556 ?
O1W Cd1 O1 138.01(5) . . ?
O1W Cd1 O2 85.28(4) . . ?
O1W Cd1 O3 86.39(4) . 4 ?
O1W Cd1 O4 139.87(5) . 4 ?
O1W Cd1 N1 78.70(5) . 3_556 ?
N1 Cd1 O2 85.53(5) 3_556 . ?
N1 Cd1 O3 88.23(5) 3_556 4 ?
N2 Cd1 O1 99.69(6) . . ?
N2 Cd1 O2 96.27(6) . . ?
N2 Cd1 O3 88.31(6) . 4 ?
N2 Cd1 O4 93.24(7) . 4 ?
N2 Cd1 O1W 89.30(6) . . ?
N2 Cd1 N1 167.70(6) . 3_556 ?
C1 O1 Cd1 97.31(10) . . ?
C1 O2 Cd1 87.21(10) . . ?
C8 O3 Cd1 89.63(10) . 4_556 ?
C8 O4 Cd1 95.20(10) . 4_556 ?
C6 N1 Cd1 118.29(9) . 3_556 ?
C9 N2 Cd1 131.89(15) . . ?
C9 N2 C10 105.32(18) . . ?
C10 N2 Cd1 122.50(14) . . ?
C9 N3 C11 107.07(19) . . ?
C9 N3 C13 125.7(2) . . ?
C11 N3 C13 127.0(2) . . ?
C21 N4 C22 125.5(8) . . ?
C21 N4 C23 122.4(7) . . ?
C22 N4 C23 112.0(6) . . ?
C21A N4 C22A 112.5(16) . . ?
C21A N4 C23A 132(2) . . ?
C23A N4 C22A 114(2) . . ?
O1 C1 C2 118.03(14) . . ?
O2 C1 O1 122.31(15) . . ?
O2 C1 C2 119.65(15) . . ?
C3 C2 C1 120.40(13) . . ?
C7 C2 C1 119.73(14) . . ?
C7 C2 C3 119.83(14) . . ?
C4 C3 C2 119.71(14) . . ?
C3 C4 C5 121.22(15) . . ?
C4 C5 C6 119.21(14) . . ?
C4 C5 C8 117.79(14) . . ?
C6 C5 C8 122.95(14) . . ?
C5 C6 N1 122.45(13) . . ?
C7 C6 N1 118.24(13) . . ?
C7 C6 C5 119.23(13) . . ?
C2 C7 C6 120.78(14) . . ?
O3 C8 O4 121.46(15) . . ?
O3 C8 C5 120.29(15) . . ?
O4 C8 C5 118.23(15) . . ?
N2 C9 N3 111.4(2) . . ?
N2 C9 C12 125.5(2) . . ?
N3 C9 C12 123.2(2) . . ?
C11 C10 N2 110.2(2) . . ?
C10 C11 N3 106.0(2) . . ?
N3 C13 C14 111.5(2) . . ?
C15 C14 C13 119.9(3) . . ?
C20 C14 C13 119.4(3) . . ?
C20 C14 C15 120.7(2) . . ?
C14 C15 C16 123.1(3) . . ?
C14 C15 C20 119.6(3) . 3_666 ?
C16 C15 C20 117.3(3) . 3_666 ?
C17 C16 C15 121.2(4) . . ?
C16 C17 C18 121.0(4) . . ?
C19 C18 C17 120.4(4) . . ?
C18 C19 C20 122.3(4) . 3_666 ?
C14 C20 C15 119.6(2) . 3_666 ?
C14 C20 C19 122.5(3) . 3_666 ?
C19 C20 C15 117.8(3) 3_666 3_666 ?
N4 C21 O6 123.8(9) . . ?
N4 C21A O6A 115.1(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O4 0.85 2.06 2.7476(19) 137.5 4_565 yes
O1W H1WB O1 0.85 2.09 2.7599(18) 134.7 1_565 yes
O7 H7A O6 0.85 1.88 2.722(7) 174.2 1_565 yes
O7 H7A O6A 0.85 2.20 2.873(18) 135.9 1_565 yes
O7 H7B O6 0.85 1.89 2.722(7) 168.7 2_666 yes
O7 H7B O6A 0.85 2.26 2.873(18) 129.4 2_666 yes
N1 H1A O3 0.89 2.05 2.778(2) 138.0 . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2239951'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang' 'Hubei Normal University'
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 N5 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C35 H34 N6 O5 Zn'
_chemical_formula_weight         684.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.3710(2)
_cell_length_b                   19.0998(2)
_cell_length_c                   23.8664(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6550.93(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0090
_cell_measurement_theta_min      3.7110
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.405
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50    0.20    --  -41.86  20.00  68.00   50
  2  ω     39.00  64.00   0.50    0.20    --   43.42-107.00 141.00   50
  3  ω     26.00 103.00   0.50    0.29    --   96.32-107.00 141.00  154
  4  ω     42.00 110.00   0.50    0.29    --   96.32 -33.00 150.00  136
  5  ω    113.00 169.00   0.50    0.29    --   96.32  20.00  68.00  112
  6  ω     84.00 115.00   0.50    0.29    --   96.32 -50.00   0.00   62
  7  ω     74.00 113.00   0.50    0.29    --   96.32-117.00   0.00   78
  8  ω     44.00  70.00   0.50    0.29    --   96.32-117.00   0.00   52
  9  ω     24.00  90.00   0.50    0.20    --   43.42-121.00  57.00  132
 10  ω     30.00  99.00   0.50    0.29    --   96.32-121.00  57.00  138
 11  ω     30.00 113.00   0.50    0.29    --   96.32-117.00 120.00  166
 12  ω     32.00  58.00   0.50    0.29    --   96.32 -50.00   0.00   52
 13  ω    -29.00  53.00   0.50    0.20    --   43.42 -20.00 -98.00  164
 14  ω     57.00  90.00   0.50    0.29    --   96.32 -20.00 -98.00   66
 15  ω    107.00 132.00   0.50    0.29    --   96.32 107.00-120.00   50
 16  ω     80.00 111.00   0.50    0.20    --   43.42 138.00-150.00   62
 17  ω     67.00 107.00   0.50    0.20    --   43.42 138.00-180.00   80
 18  ω     57.00  82.00   0.50    0.20    --   43.42 153.00 -60.00   50
 19  ω    -52.00 -26.00   0.50    0.20    --  -41.86 107.00-120.00   52
 20  ω   -104.00 -79.00   0.50    0.20    --  -41.86 -20.00 -98.00   50
 21  ω    -94.00 -69.00   0.50    0.20    --  -41.86 -54.00 -60.00   50
 22  ω    -55.00 -30.00   0.50    0.20    --  -41.86 -54.00 -60.00   50
 23  ω    -83.00 -58.00   0.50    0.20    --  -41.86-153.00-101.00   50
 24  ω    -95.00 -70.00   0.50    0.29    --  -94.76 121.00 140.00   50
 25  ω   -109.00 -77.00   0.50    0.29    --  -94.76-117.00  90.00   64
 26  ω    -96.00 -71.00   0.50    0.20    --  -41.86-138.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166947000
_diffrn_orient_matrix_UB_12      0.0208322000
_diffrn_orient_matrix_UB_13      0.0615644000
_diffrn_orient_matrix_UB_21      -0.1052015000
_diffrn_orient_matrix_UB_22      -0.0054842000
_diffrn_orient_matrix_UB_23      0.0115371000
_diffrn_orient_matrix_UB_31      0.0118831000
_diffrn_orient_matrix_UB_32      -0.0777246000
_diffrn_orient_matrix_UB_33      0.0156631000
_diffrn_oxdiff_digest_frames     
;
01159d693c57003b8756328e9b1e222c0b02070faee
;
_diffrn_oxdiff_digest_hkl        
;
0111b5eb65df2b71844d89229afd3bd512590a
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5133
_reflns_number_total             5958
_reflns_odcompleteness_completeness 99.77
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.102
_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)+(0.0810P)²+3.8783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1464
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H19-H28C
 2.2 with sigma of 0.02
 H33A-H1AB
 2.2 with sigma of 0.02
3. Rigid bond restraints
 N6, C33, C35, C34, O34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim N6 \\sim C33 \\sim C34 \\sim O34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(O34) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 N4, N5, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 H7, N1, H1A, H1B, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29A, C32A, N4A, C31A, C30A, N5A, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C32, C29, N4, C31, C30, C28, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6, C33, C35, C34, O34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H7)=Sof(H28C)=Sof(H28D)=Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(N4A)=Sof(N5A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=1-FVAR(1)
 Sof(N4)=Sof(N5)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H6)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
7.a Riding coordinates:
 C28(H28A,H28B), C28(H28C,H28D)
7.b Rotating group:
 N1A(H1AA,H1AB)
7.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31),
  C31A(H31A), C30A(H30A), C34(H34)
7.e X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
7.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.05844(2) 0.53092(2) 0.86857(2) 0.04606(15) Uani 1 1 d . . . . .
O1 O 0.10818(15) 0.43940(10) 0.88702(9) 0.0624(5) Uani 1 1 d . . . . .
O2 O 0.20267(17) 0.45798(11) 0.81640(12) 0.0802(7) Uani 1 1 d . . . . .
O3 O 0.25975(17) 0.09772(11) 0.91802(11) 0.0808(7) Uani 1 1 d . . . . .
O4 O 0.38645(16) 0.12292(11) 0.87035(10) 0.0718(6) Uani 1 1 d . . . . .
N2 N -0.00899(16) 0.53577(12) 0.79401(10) 0.0526(5) Uani 1 1 d . . . . .
N3 N -0.05591(14) 0.56417(14) 0.70981(10) 0.0548(6) Uani 1 1 d . . . . .
N4 N 0.4506(2) 0.51875(18) 0.57601(13) 0.0436(7) Uani 0.698(5) 1 d . U P A 1
N5 N 0.3241(2) 0.52817(19) 0.52557(14) 0.0461(7) Uani 0.698(5) 1 d . U P A 1
N1A N 0.3402(3) 0.3620(2) 0.7957(2) 0.0909(15) Uani 0.698(5) 1 d . . P A 1
H1AA H 0.370749 0.334152 0.772356 0.109 Uiso 0.698(5) 1 d GR . P A 1
H1AB H 0.303409 0.389065 0.774958 0.109 Uiso 0.698(5) 1 d DGR . P A 1
C1 C 0.17249(19) 0.42042(13) 0.85383(12) 0.0513(6) Uani 1 1 d . . . . .
C2 C 0.20926(18) 0.34793(13) 0.86273(11) 0.0474(6) Uani 1 1 d . . . . .
C3 C 0.16295(18) 0.30237(13) 0.89920(12) 0.0512(6) Uani 1 1 d . . . . .
H3 H 0.109718 0.317640 0.917689 0.061 Uiso 1 1 calc R . . . .
C4 C 0.19477(18) 0.23542(13) 0.90819(11) 0.0501(6) Uani 1 1 d . . . . .
H4 H 0.162380 0.205660 0.932083 0.060 Uiso 1 1 calc R . . . .
C5 C 0.27550(18) 0.21187(13) 0.88161(11) 0.0457(5) Uani 1 1 d . . . . .
C6 C 0.32209(18) 0.25671(14) 0.84506(12) 0.0526(6) Uani 1 1 d . . . . .
H6 H 0.375890 0.241531 0.827136 0.063 Uiso 0.698(5) 1 calc R . P A 1
C7 C 0.28859(19) 0.32436(14) 0.83511(12) 0.0530(6) Uani 1 1 d . . . . .
H7 H 0.319333 0.353575 0.810026 0.064 Uiso 0.302(5) 1 calc R U P A 2
C8 C 0.30876(19) 0.13822(14) 0.89166(12) 0.0511(6) Uani 1 1 d . . . . .
C9 C -0.1292(2) 0.5340(2) 0.73639(14) 0.0774(10) Uani 1 1 d . . . . .
H9 H -0.188103 0.526470 0.721476 0.093 Uiso 1 1 calc R . . . .
C10 C -0.1009(2) 0.5171(2) 0.78792(14) 0.0726(9) Uani 1 1 d . . . . .
H10 H -0.137400 0.496001 0.815305 0.087 Uiso 1 1 calc R . . . .
C11 C 0.01595(17) 0.56505(15) 0.74603(12) 0.0515(6) Uani 1 1 d . . . . .
C12 C 0.1095(2) 0.5948(2) 0.73451(15) 0.0819(11) Uani 1 1 d . . . . .
H12A H 0.104109 0.644175 0.727913 0.123 Uiso 1 1 calc GR . . . .
H12B H 0.135491 0.572547 0.701997 0.123 Uiso 1 1 calc GR . . . .
H12C H 0.149322 0.586761 0.766152 0.123 Uiso 1 1 calc GR . . . .
C13 C -0.0649(2) 0.5980(2) 0.65452(14) 0.0695(9) Uani 1 1 d . . . . .
H13A H -0.073321 0.647877 0.660478 0.083 Uiso 1 1 calc R . . . .
H13B H -0.121156 0.580588 0.636909 0.083 Uiso 1 1 calc R . . . .
C14 C 0.01453(19) 0.58823(18) 0.61400(12) 0.0587(7) Uani 1 1 d . . . . .
C15 C 0.0311(2) 0.52093(17) 0.59130(11) 0.0573(7) Uani 1 1 d . . . . .
C16 C -0.0243(2) 0.4618(2) 0.60572(14) 0.0711(9) Uani 1 1 d . . . . .
H16 H -0.072276 0.467236 0.631471 0.085 Uiso 1 1 calc R . . . .
C17 C -0.0092(3) 0.3982(2) 0.58327(15) 0.0812(10) Uani 1 1 d . . . . .
H17 H -0.046913 0.360805 0.593552 0.097 Uiso 1 1 calc R . . . .
C18 C 0.0632(3) 0.3878(2) 0.54424(16) 0.0821(10) Uani 1 1 d . . . . .
H18 H 0.073114 0.343693 0.528833 0.099 Uiso 1 1 calc R . . . .
C19 C 0.1182(2) 0.44229(18) 0.52930(14) 0.0671(8) Uani 1 1 d . . . . .
H19 H 0.165780 0.434723 0.503599 0.081 Uiso 1 1 calc DR . . . .
C20 C 0.10562(19) 0.51058(17) 0.55159(11) 0.0557(7) Uani 1 1 d . . . . .
C21 C 0.15898(18) 0.56893(16) 0.53415(11) 0.0538(6) Uani 1 1 d . . . . .
C22 C 0.1346(2) 0.63619(17) 0.55211(13) 0.0626(7) Uani 1 1 d . . . . .
C23 C 0.1750(3) 0.69815(18) 0.52852(18) 0.0839(11) Uani 1 1 d . . . . .
H23 H 0.215938 0.693559 0.498587 0.101 Uiso 1 1 calc R . . . .
C24 C 0.1559(3) 0.7625(2) 0.5479(2) 0.1087(16) Uani 1 1 d . . . . .
H24 H 0.181753 0.801568 0.530581 0.130 Uiso 1 1 calc R . . . .
C25 C 0.0966(3) 0.7711(2) 0.5948(2) 0.1048(14) Uani 1 1 d . . . . .
H25 H 0.088257 0.815164 0.610617 0.126 Uiso 1 1 calc R . . . .
C26 C 0.0525(3) 0.7152(2) 0.61632(18) 0.0819(10) Uani 1 1 d . . . . .
H26 H 0.011797 0.721966 0.646139 0.098 Uiso 1 1 calc R . . . .
C27 C 0.0655(2) 0.64579(18) 0.59522(13) 0.0626(8) Uani 1 1 d . . . . .
C28 C 0.24233(19) 0.55878(16) 0.49602(11) 0.0548(6) Uani 1 1 d . U . . .
H28A H 0.251381 0.524649 0.466401 0.066 Uiso 0.698(5) 1 d R . P A 1
H28B H 0.279571 0.599619 0.487041 0.066 Uiso 0.698(5) 1 d R . P A 1
H28C H 0.242151 0.511279 0.481631 0.066 Uiso 0.302(5) 1 d DR . P A 2
H28D H 0.238251 0.590569 0.464421 0.066 Uiso 0.302(5) 1 d R . P A 2
C29 C 0.3846(3) 0.5628(3) 0.5592(2) 0.0511(10) Uani 0.698(5) 1 d . U P A 1
C30 C 0.3550(4) 0.4630(2) 0.5198(2) 0.0647(12) Uani 0.698(5) 1 d . U P A 1
H30 H 0.327890 0.427899 0.498232 0.078 Uiso 0.698(5) 1 calc R . P A 1
C31 C 0.4329(4) 0.4571(2) 0.5507(2) 0.0594(12) Uani 0.698(5) 1 d . U P A 1
H31 H 0.468774 0.416802 0.554177 0.071 Uiso 0.698(5) 1 calc R . P A 1
C32 C 0.3799(6) 0.6374(3) 0.5766(4) 0.107(2) Uani 0.698(5) 1 d . U P A 1
H32A H 0.332206 0.643062 0.604370 0.160 Uiso 0.698(5) 1 calc GR . P A 1
H32B H 0.365656 0.665914 0.544584 0.160 Uiso 0.698(5) 1 calc GR . P A 1
H32C H 0.438749 0.651356 0.591931 0.160 Uiso 0.698(5) 1 calc GR . P A 1
N1 N 0.4054(6) 0.2436(5) 0.8175(5) 0.093(4) Uani 0.302(5) 1 d . U P A 2
H1A H 0.433580 0.204383 0.822250 0.112 Uiso 0.302(5) 1 calc R U P A 2
H1B H 0.428762 0.274821 0.795617 0.112 Uiso 0.302(5) 1 calc R U P A 2
N4A N 0.4552(7) 0.5616(6) 0.5790(4) 0.064(2) Uani 0.302(5) 1 d . U P A 2
N5A N 0.3318(6) 0.5727(5) 0.5270(4) 0.0588(19) Uani 0.302(5) 1 d . U P A 2
C31A C 0.4454(11) 0.6356(7) 0.5638(7) 0.087(4) Uani 0.302(5) 1 d . U P A 2
H31A H 0.485314 0.671424 0.574742 0.105 Uiso 0.302(5) 1 calc R . P A 2
C32A C 0.3731(15) 0.4551(7) 0.5566(9) 0.095(5) Uani 0.302(5) 1 d . U P A 2
H32D H 0.314712 0.444265 0.574154 0.143 Uiso 0.302(5) 1 calc GR . P A 2
H32E H 0.422769 0.433734 0.577308 0.143 Uiso 0.302(5) 1 calc GR . P A 2
H32F H 0.373045 0.437433 0.518919 0.143 Uiso 0.302(5) 1 calc GR . P A 2
C30A C 0.3766(11) 0.6426(7) 0.5347(8) 0.086(4) Uani 0.302(5) 1 d . U P A 2
H30A H 0.355409 0.684589 0.519650 0.104 Uiso 0.302(5) 1 calc R . P A 2
C29A C 0.3865(11) 0.5329(7) 0.5556(6) 0.060(3) Uani 0.302(5) 1 d . U P A 2
N6 N 0.1411(5) 0.3161(4) 0.7105(3) 0.1613(18) Uani 1 1 d . U . . .
O34 O 0.0121(4) 0.2967(4) 0.7609(2) 0.207(2) Uani 1 1 d . U . . .
C33 C 0.2002(8) 0.3657(6) 0.6849(4) 0.249(4) Uani 1 1 d . U . . .
H33A H 0.263902 0.352715 0.691133 0.374 Uiso 1 1 calc DGR . . . .
H33B H 0.188917 0.411066 0.700894 0.374 Uiso 1 1 calc GR . . . .
H33C H 0.187978 0.367151 0.645404 0.374 Uiso 1 1 calc GR . . . .
C35 C 0.1596(8) 0.2479(6) 0.7118(4) 0.242(4) Uani 1 1 d . U . . .
H35A H 0.160151 0.229708 0.674271 0.363 Uiso 1 1 calc GR . . . .
H35B H 0.112697 0.224199 0.733251 0.363 Uiso 1 1 calc GR . . . .
H35C H 0.219365 0.240444 0.728764 0.363 Uiso 1 1 calc GR . . . .
C34 C 0.0678(6) 0.3400(5) 0.7372(3) 0.163(2) Uani 1 1 d . U . . .
H34 H 0.056388 0.387845 0.738971 0.196 Uiso 1 1 calc R . . . .


_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 1.9392(19) . ?
Zn1 O4 1.928(2) 8_665 ?
Zn1 N2 2.028(2) . ?
Zn1 N4 2.051(3) 6_557 ?
Zn1 N4A 2.027(9) 6_557 ?
O1 C1 1.270(4) . ?
O2 C1 1.225(3) . ?
O3 C8 1.221(3) . ?
O4 C8 1.261(3) . ?
N2 C10 1.375(4) . ?
N2 C11 1.324(3) . ?
N3 C9 1.358(4) . ?
N3 C11 1.347(3) . ?
N3 C13 1.475(4) . ?
N4 C29 1.329(6) . ?
N4 C31 1.347(6) . ?
N5 C28 1.489(4) . ?
N5 C29 1.356(7) . ?
N5 C30 1.330(6) . ?
N1A H1AA 0.8863 . ?
N1A H1AB 0.8894 . ?
N1A C7 1.397(5) . ?
C1 C2 1.497(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(4) . ?
C5 C6 1.394(4) . ?
C5 C8 1.505(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(4) . ?
C6 N1 1.389(8) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.335(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.485(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.508(4) . ?
C14 C15 1.415(4) . ?
C14 C27 1.395(5) . ?
C15 C16 1.424(4) . ?
C15 C20 1.444(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.344(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.420(5) . ?
C20 C21 1.415(4) . ?
C21 C22 1.399(4) . ?
C21 C28 1.517(4) . ?
C22 C23 1.433(5) . ?
C22 C27 1.441(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.342(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.416(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.343(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.431(5) . ?
C28 H28A 0.9704 . ?
C28 H28B 0.9699 . ?
C28 H28C 0.9701 . ?
C28 H28D 0.9700 . ?
C28 N5A 1.506(9) . ?
C29 C32 1.485(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.346(7) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N4A C31A 1.465(17) . ?
N4A C29A 1.261(18) . ?
N5A C30A 1.494(17) . ?
N5A C29A 1.290(18) . ?
C31A H31A 0.9300 . ?
C31A C30A 1.22(2) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C32A C29A 1.498(17) . ?
C30A H30A 0.9300 . ?
N6 C33 1.411(10) . ?
N6 C35 1.330(10) . ?
N6 C34 1.314(9) . ?
O34 C34 1.282(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34 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
O1 Zn1 N2 114.61(9) . . ?
O1 Zn1 N4 91.71(12) . 6_557 ?
O1 Zn1 N4A 113.0(3) . 6_557 ?
O4 Zn1 O1 131.69(10) 8_665 . ?
O4 Zn1 N2 100.02(9) 8_665 . ?
O4 Zn1 N4 113.55(13) 8_665 6_557 ?
O4 Zn1 N4A 91.3(3) 8_665 6_557 ?
N2 Zn1 N4 102.13(11) . 6_557 ?
N4A Zn1 N2 100.3(3) 6_557 . ?
C1 O1 Zn1 112.58(18) . . ?
C8 O4 Zn1 125.71(19) . 8_655 ?
C10 N2 Zn1 122.65(19) . . ?
C11 N2 Zn1 130.45(18) . . ?
C11 N2 C10 106.1(2) . . ?
C9 N3 C13 122.4(2) . . ?
C11 N3 C9 107.5(2) . . ?
C11 N3 C13 129.5(2) . . ?
C29 N4 Zn1 131.4(3) . 6_657 ?
C29 N4 C31 106.4(4) . . ?
C31 N4 Zn1 122.1(3) . 6_657 ?
C29 N5 C28 126.5(4) . . ?
C30 N5 C28 125.6(4) . . ?
C30 N5 C29 107.7(4) . . ?
H1AA N1A H1AB 107.1 . . ?
C7 N1A H1AA 112.2 . . ?
C7 N1A H1AB 111.0 . . ?
O1 C1 C2 115.6(2) . . ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 121.3(3) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 121.4(2) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 119.5(2) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C8 121.4(2) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
N1 C6 C5 126.9(4) . . ?
N1 C6 C7 112.5(4) . . ?
N1A C7 C6 114.0(3) . . ?
C2 C7 N1A 126.0(3) . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 124.9(3) . . ?
O3 C8 C5 119.4(3) . . ?
O4 C8 C5 115.7(2) . . ?
N3 C9 H9 126.4 . . ?
C10 C9 N3 107.3(3) . . ?
C10 C9 H9 126.4 . . ?
N2 C10 H10 125.5 . . ?
C9 C10 N2 109.1(3) . . ?
C9 C10 H10 125.5 . . ?
N2 C11 N3 110.0(2) . . ?
N2 C11 C12 124.5(3) . . ?
N3 C11 C12 125.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.1 . . ?
N3 C13 H13B 108.1 . . ?
N3 C13 C14 116.9(2) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C15 C14 C13 119.1(3) . . ?
C27 C14 C13 120.4(3) . . ?
C27 C14 C15 120.3(3) . . ?
C14 C15 C16 122.3(3) . . ?
C14 C15 C20 120.0(3) . . ?
C16 C15 C20 117.7(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(3) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 117.8(3) . . ?
C21 C20 C15 119.2(3) . . ?
C21 C20 C19 123.0(3) . . ?
C20 C21 C28 120.2(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 C28 120.0(3) . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 C27 120.6(3) . . ?
C23 C22 C27 117.0(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.7(4) . . ?
C27 C26 H26 118.7 . . ?
C14 C27 C22 119.4(3) . . ?
C14 C27 C26 123.3(3) . . ?
C26 C27 C22 117.3(3) . . ?
N5 C28 C21 112.9(2) . . ?
N5 C28 H28A 88.6 . . ?
N5 C28 H28B 89.2 . . ?
C21 C28 H28A 129.0 . . ?
C21 C28 H28B 117.7 . . ?
C21 C28 H28C 109.3 . . ?
C21 C28 H28D 109.8 . . ?
H28A C28 H28B 107.8 . . ?
H28C C28 H28D 108.1 . . ?
N5A C28 C21 110.9(4) . . ?
N5A C28 H28C 109.9 . . ?
N5A C28 H28D 108.8 . . ?
N4 C29 N5 109.2(5) . . ?
N4 C29 C32 123.7(5) . . ?
N5 C29 C32 127.1(5) . . ?
N5 C30 H30 126.3 . . ?
N5 C30 C31 107.4(4) . . ?
C31 C30 H30 126.3 . . ?
N4 C31 H31 125.4 . . ?
C30 C31 N4 109.3(4) . . ?
C30 C31 H31 125.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 N1 H1A 120.0 . . ?
C6 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C29A N4A C31A 103.6(11) . . ?
C30A N5A C28 125.9(9) . . ?
C29A N5A C28 132.5(11) . . ?
C29A N5A C30A 101.5(11) . . ?
N4A C31A H31A 125.5 . . ?
C30A C31A N4A 109.0(12) . . ?
C30A C31A H31A 125.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
N5A C30A H30A 125.6 . . ?
C31A C30A N5A 108.8(11) . . ?
C31A C30A H30A 125.6 . . ?
N4A C29A N5A 117.1(13) . . ?
N4A C29A C32A 121.7(14) . . ?
N5A C29A C32A 121.0(14) . . ?
C35 N6 C33 123.2(10) . . ?
C34 N6 C33 117.3(9) . . ?
C34 N6 C35 119.3(9) . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C34 H34 120.3 . . ?
O34 C34 N6 119.4(9) . . ?
O34 C34 H34 120.3 . . ?

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 C1 O2 3.8(4) . . . . ?
Zn1 O1 C1 C2 -175.46(17) . . . . ?
Zn1 O4 C8 O3 5.6(4) 8_655 . . . ?
Zn1 O4 C8 C5 -172.78(18) 8_655 . . . ?
Zn1 N2 C10 C9 172.2(3) . . . . ?
Zn1 N2 C11 N3 -171.28(19) . . . . ?
Zn1 N2 C11 C12 8.3(5) . . . . ?
Zn1 N4 C29 N5 -174.7(3) 6_657 . . . ?
Zn1 N4 C29 C32 4.4(9) 6_657 . . . ?
Zn1 N4 C31 C30 175.9(4) 6_657 . . . ?
Zn1 N4A C31A C30A -176.4(13) 6_657 . . . ?
Zn1 N4A C29A N5A 175.6(8) 6_657 . . . ?
Zn1 N4A C29A C32A -9(2) 6_657 . . . ?
O1 C1 C2 C3 10.2(4) . . . . ?
O1 C1 C2 C7 -170.3(2) . . . . ?
O2 C1 C2 C3 -169.1(3) . . . . ?
O2 C1 C2 C7 10.4(4) . . . . ?
N3 C9 C10 N2 -0.7(4) . . . . ?
N3 C13 C14 C15 68.1(4) . . . . ?
N3 C13 C14 C27 -117.7(3) . . . . ?
N5 C30 C31 N4 0.0(7) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C7 N1A -2.5(5) . . . . ?
C1 C2 C7 C6 178.9(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C2 C7 N1A 177.0(4) . . . . ?
C3 C2 C7 C6 -1.6(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C8 -179.5(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 N1 176.3(7) . . . . ?
C4 C5 C8 O3 7.8(4) . . . . ?
C4 C5 C8 O4 -173.8(3) . . . . ?
C5 C6 C7 N1A -177.3(3) . . . . ?
C5 C6 C7 C2 1.4(4) . . . . ?
C6 C5 C8 O3 -170.4(3) . . . . ?
C6 C5 C8 O4 8.1(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C8 C5 C6 C7 178.2(2) . . . . ?
C8 C5 C6 N1 -5.5(8) . . . . ?
C9 N3 C11 N2 0.8(4) . . . . ?
C9 N3 C11 C12 -178.8(3) . . . . ?
C9 N3 C13 C14 -141.8(3) . . . . ?
C10 N2 C11 N3 -1.2(3) . . . . ?
C10 N2 C11 C12 178.4(3) . . . . ?
C11 N2 C10 C9 1.2(4) . . . . ?
C11 N3 C9 C10 0.0(4) . . . . ?
C11 N3 C13 C14 48.6(5) . . . . ?
C13 N3 C9 C10 -171.7(3) . . . . ?
C13 N3 C11 N2 171.7(3) . . . . ?
C13 N3 C11 C12 -7.9(5) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C15 C20 178.8(3) . . . . ?
C13 C14 C27 C22 -173.5(3) . . . . ?
C13 C14 C27 C26 5.9(4) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C14 C15 C20 C19 -178.9(3) . . . . ?
C14 C15 C20 C21 -2.5(4) . . . . ?
C15 C14 C27 C22 0.6(4) . . . . ?
C15 C14 C27 C26 -180.0(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C15 C20 C21 C22 -4.9(4) . . . . ?
C15 C20 C21 C28 175.2(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C15 C20 C21 176.8(3) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C18 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C22 171.3(3) . . . . ?
C19 C20 C21 C28 -8.6(4) . . . . ?
C20 C15 C16 C17 -0.5(5) . . . . ?
C20 C21 C22 C23 -168.8(3) . . . . ?
C20 C21 C22 C27 10.2(4) . . . . ?
C20 C21 C28 N5 -74.2(4) . . . . ?
C20 C21 C28 N5A -110.1(5) . . . . ?
C21 C22 C23 C24 -175.8(4) . . . . ?
C21 C22 C27 C14 -8.1(4) . . . . ?
C21 C22 C27 C26 172.4(3) . . . . ?
C21 C28 N5A C30A -85.7(11) . . . . ?
C21 C28 N5A C29A 89.9(13) . . . . ?
C22 C21 C28 N5 105.9(3) . . . . ?
C22 C21 C28 N5A 70.0(5) . . . . ?
C22 C23 C24 C25 2.4(7) . . . . ?
C23 C22 C27 C14 171.0(3) . . . . ?
C23 C22 C27 C26 -8.5(4) . . . . ?
C23 C24 C25 C26 -6.4(7) . . . . ?
C24 C25 C26 C27 2.6(7) . . . . ?
C25 C26 C27 C14 -174.5(4) . . . . ?
C25 C26 C27 C22 4.9(5) . . . . ?
C27 C14 C15 C16 -174.7(3) . . . . ?
C27 C14 C15 C20 4.6(4) . . . . ?
C27 C22 C23 C24 5.1(6) . . . . ?
C28 N5 C29 N4 -177.3(3) . . . . ?
C28 N5 C29 C32 3.6(9) . . . . ?
C28 N5 C30 C31 176.4(4) . . . . ?
C28 C21 C22 C23 11.1(5) . . . . ?
C28 C21 C22 C27 -169.9(3) . . . . ?
C28 N5A C30A C31A 176.9(12) . . . . ?
C28 N5A C29A N4A -176.7(9) . . . . ?
C28 N5A C29A C32A 8(2) . . . . ?
C29 N4 C31 C30 -1.5(6) . . . . ?
C29 N5 C28 C21 -78.9(5) . . . . ?
C29 N5 C30 C31 1.4(6) . . . . ?
C30 N5 C28 C21 107.1(5) . . . . ?
C30 N5 C29 N4 -2.4(6) . . . . ?
C30 N5 C29 C32 178.5(7) . . . . ?
C31 N4 C29 N5 2.3(6) . . . . ?
C31 N4 C29 C32 -178.5(7) . . . . ?
N1 C6 C7 C2 -175.4(6) . . . . ?
N4A C31A C30A N5A 0(2) . . . . ?
C31A N4A C29A N5A 0.3(17) . . . . ?
C31A N4A C29A C32A 175.3(15) . . . . ?
C30A N5A C29A N4A -0.3(17) . . . . ?
C30A N5A C29A C32A -175.3(15) . . . . ?
C29A N4A C31A C30A -0.2(19) . . . . ?
C29A N5A C30A C31A 0.1(19) . . . . ?
C33 N6 C34 O34 179.8(7) . . . . ?
C35 N6 C34 O34 -4.7(12) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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_cd-1072_sq
_database_code_depnum_ccdc_archive 'CCDC 2239954'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang'
;Hubei Normal University
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Cd N2 O5, 1[C3H7O], 1[H2O]'
_chemical_formula_sum            'C29 H28 Cd N2 O7'
_chemical_formula_weight         628.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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'

_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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   28.8765(4)
_cell_length_b                   23.5183(4)
_cell_length_c                   16.9031(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11479.3(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0660
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   0.357
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19233
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         4.850
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  55.00   0.50    0.30    --   43.42  74.00  -3.00   66
  2  ω     51.00 108.00   0.50    1.21    --   96.32 -33.00 -30.00  114
  3  ω     22.00  72.00   0.50    0.30    --   43.42 -82.00 -15.00  100
  4  ω     16.00 100.00   0.50    0.30    --   43.42-138.00  30.00  168
  5  ω     74.00 118.00   0.50    1.21    --   96.32 -65.00  97.00   88
  6  ω     17.00  50.00   0.50    0.30    --   43.42  82.00 106.00   66
  7  ω     84.00 118.00   0.50    1.21    --   96.32  82.00 106.00   68
  8  ω    -52.00 -27.00   0.50    1.21    --  -94.76  33.00   0.00   50
  9  ω    -85.00 -59.00   0.50    0.30    --  -41.86 -65.00  97.00   52
 10  ω   -111.00 -28.00   0.50    1.21    --  -94.76  50.00 120.00  166
 11  ω   -164.00 -71.00   0.50    1.21    --  -94.76 -82.00 -15.00  186
 12  ω   -164.00 -83.00   0.50    1.21    --  -94.76 -25.00  30.00  162
 13  ω    -20.00  17.00   0.50    0.30    --  -41.86  65.00-126.00   74
 14  ω     87.00 134.00   0.50    1.21    --   96.32  33.00-120.00   94
 15  ω     71.00 106.00   0.50    0.30    --   43.42  65.00-126.00   70
 16  ω     73.00 158.00   0.50    1.21    --   96.32  65.00-126.00  170
 17  ω     76.00 119.00   0.50    1.21    --   96.32 -74.00-131.00   86
 18  ω     26.00  51.00   0.50    0.30    --   43.42 -32.00-150.00   50
 19  ω     -3.00  22.00   0.50    0.30    --   43.42 -32.00-150.00   50
 20  ω    -87.00 -62.00   0.50    0.30    --  -41.86 -74.00-131.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170872000
_diffrn_orient_matrix_UB_12      0.0471342000
_diffrn_orient_matrix_UB_13      0.0561726000
_diffrn_orient_matrix_UB_21      0.0403670000
_diffrn_orient_matrix_UB_22      -0.0129189000
_diffrn_orient_matrix_UB_23      0.0568163000
_diffrn_orient_matrix_UB_31      0.0304293000
_diffrn_orient_matrix_UB_32      0.0435872000
_diffrn_orient_matrix_UB_33      -0.0438710000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4546
_reflns_number_total             4953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.550
_refine_diff_density_min         -2.479
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.083
_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)+(0.1727P)²+8.5998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2161
_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. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C10(H10), C13(H13), C12(H12), C9(H9), C7(H7),
 C16(H16), C6(H6), C21(H21), C24(H24), C25(H25), C22(H22)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.70878(2) 0.74047(2) 0.94093(2) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.74983(14) 0.83973(16) 1.0709(2) 0.0499(9) Uani 1 1 d . . . . .
O4 O 0.67527(13) 1.2006(2) 1.4544(2) 0.0559(10) Uani 1 1 d . . . . .
O3 O 0.73344(12) 1.21718(17) 1.3710(2) 0.0487(9) Uani 1 1 d . . . . .
N1 N 0.65163(13) 0.73611(16) 0.8550(2) 0.0346(9) Uani 1 1 d . . . . .
O1 O 0.68990(14) 0.82496(16) 0.9909(2) 0.0555(10) Uani 1 1 d . . . . .
N2 N 0.61276(13) 0.7232(2) 0.7445(2) 0.0404(10) Uani 1 1 d . . . . .
O34 O 0.61607(12) 1.03962(17) 1.1722(2) 0.0573(11) Uani 1 1 d . . . . .
C17 C 0.65143(14) 0.7100(2) 0.7864(2) 0.0352(10) Uani 1 1 d . . . . .
C2 C 0.67375(15) 1.15474(19) 1.3306(2) 0.0341(9) Uani 1 1 d . . . . .
C3 C 0.68924(16) 1.15219(19) 1.2531(3) 0.0353(10) Uani 1 1 d . . . . .
H3 H 0.712809 1.176393 1.236585 0.042 Uiso 1 1 calc R U . . .
C14 C 0.71123(17) 0.8527(2) 1.0420(3) 0.0385(12) Uani 1 1 d . . . . .
C11 C 0.68812(17) 0.9047(2) 1.0744(3) 0.0356(10) Uani 1 1 d . . . . .
C4 C 0.67031(18) 1.1145(2) 1.2004(3) 0.0439(11) Uani 1 1 d . . . . .
H4 H 0.680418 1.113876 1.148147 0.053 Uiso 1 1 calc R U . . .
C1 C 0.69639(17) 1.1934(2) 1.3902(3) 0.0383(10) Uani 1 1 d . . . . .
C5 C 0.63642(16) 1.0779(2) 1.2251(3) 0.0427(11) Uani 1 1 d . . . . .
C8 C 0.64210(16) 0.9962(2) 1.1419(3) 0.0406(10) Uani 1 1 d . . . . .
C26 C 0.54884(14) 0.6985(3) 0.6559(3) 0.0461(13) Uani 1 1 d . . . . .
C15 C 0.6114(2) 0.7683(3) 0.8564(4) 0.0549(16) Uani 1 1 d . . . . .
H15 H 0.602101 0.791617 0.897892 0.066 Uiso 1 1 calc R U . . .
C10 C 0.70916(16) 0.9382(2) 1.1308(3) 0.0419(12) Uani 1 1 d . . . . .
H10 H 0.739222 0.929598 1.146430 0.050 Uiso 1 1 calc R U . . .
C13 C 0.61981(17) 0.9632(2) 1.0854(3) 0.0429(11) Uani 1 1 d . . . . .
H13 H 0.589533 0.971512 1.070589 0.051 Uiso 1 1 calc R U . . .
C12 C 0.64284(19) 0.9183(2) 1.0515(3) 0.0414(11) Uani 1 1 d . . . . .
H12 H 0.628180 0.896587 1.012931 0.050 Uiso 1 1 calc R U . . .
C9 C 0.68722(17) 0.9839(2) 1.1646(3) 0.0464(12) Uani 1 1 d . . . . .
H9 H 0.702279 1.006238 1.202049 0.056 Uiso 1 1 calc R U . . .
C18 C 0.68774(18) 0.6707(3) 0.7578(3) 0.0592(17) Uani 1 1 d . . . . .
H18A H 0.708958 0.662572 0.800087 0.089 Uiso 1 1 calc R U . . .
H18B H 0.704172 0.687963 0.714725 0.089 Uiso 1 1 calc R U . . .
H18C H 0.673659 0.635947 0.740149 0.089 Uiso 1 1 calc R U . . .
C23 C 0.52513(17) 0.6577(3) 0.7002(3) 0.0529(13) Uani 1 1 d . . . . .
C19 C 0.60112(15) 0.7022(3) 0.6649(3) 0.0547(16) Uani 1 1 d . . . . .
H19A H 0.614716 0.664862 0.656976 0.066 Uiso 1 1 calc R U . . .
H19B H 0.613711 0.727651 0.625210 0.066 Uiso 1 1 calc R U . . .
C20 C 0.52521(17) 0.7361(3) 0.6066(4) 0.0534(16) Uani 1 1 d . . . . .
C7 C 0.63810(19) 1.1185(3) 1.3533(3) 0.0533(14) Uani 1 1 d . . . . .
H7 H 0.626749 1.120114 1.404773 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5878(2) 0.7606(3) 0.7887(4) 0.0580(16) Uani 1 1 d . . . . .
H16 H 0.559820 0.777463 0.774828 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6195(2) 1.0805(3) 1.3008(3) 0.0560(14) Uani 1 1 d . . . . .
H6 H 0.595556 1.056570 1.316451 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5481(3) 0.7760(6) 0.5556(4) 0.090(3) Uani 1 1 d . . . . .
H21 H 0.580223 0.778212 0.556964 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5477(2) 0.6167(4) 0.7478(5) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.579845 0.615039 0.747476 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5243(3) 0.5803(4) 0.7930(7) 0.112(3) Uani 1 1 d . . . . .
H25 H 0.540251 0.554722 0.824775 0.135 Uiso 1 1 calc R U . . .
C22 C 0.5246(3) 0.8108(5) 0.5052(7) 0.116(3) Uani 1 1 d . U . . .
H22 H 0.540787 0.834503 0.470863 0.139 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
Cd1 Cd1 3.1395(6) 13_667 ?
Cd1 O2 2.242(4) 13_667 ?
Cd1 O4 2.224(4) 10_558 ?
Cd1 O3 2.275(3) 6_664 ?
Cd1 N1 2.201(4) . ?
Cd1 O1 2.227(3) . ?
O2 C14 1.254(6) . ?
O4 C1 1.256(6) . ?
O3 C1 1.250(6) . ?
N1 C17 1.312(6) . ?
N1 C15 1.387(7) . ?
O1 C14 1.245(7) . ?
N2 C17 1.359(6) . ?
N2 C19 1.473(6) . ?
N2 C16 1.360(7) . ?
O34 C5 1.398(6) . ?
O34 C8 1.368(6) . ?
C17 C18 1.479(7) . ?
C2 C3 1.387(6) . ?
C2 C1 1.507(6) . ?
C2 C7 1.390(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(7) . ?
C14 C11 1.498(7) . ?
C11 C10 1.378(7) . ?
C11 C12 1.400(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(7) . ?
C5 C6 1.372(8) . ?
C8 C13 1.388(7) . ?
C8 C9 1.389(7) . ?
C26 C23 1.396(9) . ?
C26 C19 1.520(6) . ?
C26 C20 1.392(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.344(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 C23 1.451(10) 12_655 ?
C23 C24 1.416(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C20 1.456(10) 12_655 ?
C20 C21 1.437(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(8) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.361(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.330(12) . ?
C25 C25 1.402(17) 12_655 ?
C25 H25 0.9300 . ?
C22 C22 1.423(17) 12_655 ?
C22 H22 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 Cd1 Cd1 76.85(10) 13_667 13_667 ?
O2 Cd1 O3 86.04(15) 13_667 6_664 ?
O4 Cd1 Cd1 83.35(10) 10_558 13_667 ?
O4 Cd1 O2 87.03(16) 10_558 13_667 ?
O4 Cd1 O3 156.54(14) 10_558 6_664 ?
O4 Cd1 O1 88.15(17) 10_558 . ?
O3 Cd1 Cd1 73.25(9) 6_664 13_667 ?
N1 Cd1 Cd1 174.30(10) . 13_667 ?
N1 Cd1 O2 107.56(14) . 13_667 ?
N1 Cd1 O4 100.31(15) . 10_558 ?
N1 Cd1 O3 103.15(14) . 6_664 ?
N1 Cd1 O1 96.23(14) . . ?
O1 Cd1 Cd1 79.45(10) . 13_667 ?
O1 Cd1 O2 156.21(14) . 13_667 ?
O1 Cd1 O3 89.21(15) . 6_664 ?
C14 O2 Cd1 130.0(4) . 13_667 ?
C1 O4 Cd1 122.2(3) . 10_568 ?
C1 O3 Cd1 133.5(3) . 6_665 ?
C17 N1 Cd1 127.5(3) . . ?
C17 N1 C15 105.5(4) . . ?
C15 N1 Cd1 126.3(3) . . ?
C14 O1 Cd1 127.5(3) . . ?
C17 N2 C19 125.9(4) . . ?
C17 N2 C16 107.3(4) . . ?
C16 N2 C19 126.8(5) . . ?
C8 O34 C5 119.3(4) . . ?
N1 C17 N2 110.9(4) . . ?
N1 C17 C18 125.3(4) . . ?
N2 C17 C18 123.7(4) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 C7 118.2(4) . . ?
C7 C2 C1 120.5(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
O2 C14 C11 116.9(5) . . ?
O1 C14 O2 125.7(5) . . ?
O1 C14 C11 117.4(5) . . ?
C10 C11 C14 121.6(5) . . ?
C10 C11 C12 118.2(4) . . ?
C12 C11 C14 120.1(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
O4 C1 C2 116.6(4) . . ?
O3 C1 O4 125.5(5) . . ?
O3 C1 C2 117.9(4) . . ?
C4 C5 O34 120.7(5) . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 O34 118.4(5) . . ?
O34 C8 C13 114.8(4) . . ?
O34 C8 C9 124.5(4) . . ?
C13 C8 C9 120.6(4) . . ?
C23 C26 C19 118.2(5) . . ?
C20 C26 C23 121.1(4) . . ?
C20 C26 C19 120.8(5) . . ?
N1 C15 H15 125.2 . . ?
C16 C15 N1 109.7(5) . . ?
C16 C15 H15 125.2 . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.2(5) . . ?
C9 C10 H10 118.9 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C23 C23 119.4(3) . 12_655 ?
C26 C23 C24 123.2(5) . . ?
C24 C23 C23 117.4(4) . 12_655 ?
N2 C19 C26 109.7(4) . . ?
N2 C19 H19A 109.7 . . ?
N2 C19 H19B 109.7 . . ?
C26 C19 H19A 109.7 . . ?
C26 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C26 C20 C20 119.4(3) . 12_655 ?
C26 C20 C21 123.3(6) . . ?
C21 C20 C20 117.4(4) . 12_655 ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
N2 C16 H16 126.7 . . ?
C15 C16 N2 106.6(5) . . ?
C15 C16 H16 126.7 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.7(7) . . ?
C22 C21 H21 118.6 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.1(7) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C25 120.5(5) . 12_655 ?
C24 C25 H25 119.7 . . ?
C25 C25 H25 119.7 12_655 . ?
C21 C22 C22 119.8(5) . 12_655 ?
C21 C22 H22 120.1 . . ?
C22 C22 H22 120.1 12_655 . ?

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
Cd1 O2 C14 O1 -9.8(8) 13_667 . . . ?
Cd1 O2 C14 C11 167.6(3) 13_667 . . . ?
Cd1 O4 C1 O3 -15.9(8) 10_568 . . . ?
Cd1 O4 C1 C2 166.8(3) 10_568 . . . ?
Cd1 O3 C1 O4 21.1(9) 6_665 . . . ?
Cd1 O3 C1 C2 -161.6(3) 6_665 . . . ?
Cd1 N1 C17 N2 -171.1(3) . . . . ?
Cd1 N1 C17 C18 9.6(7) . . . . ?
Cd1 N1 C15 C16 170.7(4) . . . . ?
Cd1 O1 C14 O2 5.8(8) . . . . ?
Cd1 O1 C14 C11 -171.6(3) . . . . ?
O2 C14 C11 C10 2.8(7) . . . . ?
O2 C14 C11 C12 -172.9(5) . . . . ?
N1 C15 C16 N2 0.5(8) . . . . ?
O1 C14 C11 C10 -179.6(5) . . . . ?
O1 C14 C11 C12 4.7(7) . . . . ?
O34 C5 C6 C7 -178.6(5) . . . . ?
O34 C8 C13 C12 -179.6(5) . . . . ?
O34 C8 C9 C10 178.5(5) . . . . ?
C17 N1 C15 C16 0.2(7) . . . . ?
C17 N2 C19 C26 149.7(5) . . . . ?
C17 N2 C16 C15 -1.0(7) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C2 C7 C6 C5 0.3(10) . . . . ?
C3 C2 C1 O4 167.7(5) . . . . ?
C3 C2 C1 O3 -9.8(7) . . . . ?
C3 C2 C7 C6 1.4(8) . . . . ?
C3 C4 C5 O34 179.1(4) . . . . ?
C3 C4 C5 C6 3.4(8) . . . . ?
C14 C11 C10 C9 -175.8(5) . . . . ?
C14 C11 C12 C13 174.8(5) . . . . ?
C11 C10 C9 C8 0.9(8) . . . . ?
C4 C5 C6 C7 -2.8(9) . . . . ?
C1 C2 C3 C4 176.1(4) . . . . ?
C1 C2 C7 C6 -175.5(5) . . . . ?
C5 O34 C8 C13 -175.2(5) . . . . ?
C5 O34 C8 C9 5.6(8) . . . . ?
C8 O34 C5 C4 67.4(7) . . . . ?
C8 O34 C5 C6 -116.8(6) . . . . ?
C8 C13 C12 C11 1.2(8) . . . . ?
C26 C23 C24 C25 176.1(8) . . . . ?
C26 C20 C21 C22 177.1(9) . . . . ?
C15 N1 C17 N2 -0.9(6) . . . . ?
C15 N1 C17 C18 179.9(6) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C13 C8 C9 C10 -0.7(8) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C9 C8 C13 C12 -0.4(8) . . . . ?
C23 C26 C19 N2 -68.4(7) . . . . ?
C23 C26 C20 C20 5.4(6) . . . 12_655 ?
C23 C26 C20 C21 -175.3(7) . . . . ?
C23 C23 C24 C25 -2.0(10) 12_655 . . . ?
C23 C24 C25 C25 2.1(11) . . . 12_655 ?
C19 N2 C17 N1 179.5(5) . . . . ?
C19 N2 C17 C18 -1.3(9) . . . . ?
C19 N2 C16 C15 -179.3(6) . . . . ?
C19 C26 C23 C23 172.6(3) . . . 12_655 ?
C19 C26 C23 C24 -5.5(8) . . . . ?
C19 C26 C20 C20 -172.6(3) . . . 12_655 ?
C19 C26 C20 C21 6.7(10) . . . . ?
C20 C26 C23 C23 -5.4(6) . . . 12_655 ?
C20 C26 C23 C24 176.5(6) . . . . ?
C20 C26 C19 N2 109.6(6) . . . . ?
C20 C20 C21 C22 -3.7(13) 12_655 . . . ?
C20 C21 C22 C22 3.8(13) . . . 12_655 ?
C7 C2 C3 C4 -0.7(7) . . . . ?
C7 C2 C1 O4 -15.5(7) . . . . ?
C7 C2 C1 O3 167.0(5) . . . . ?
C16 N2 C17 N1 1.2(6) . . . . ?
C16 N2 C17 C18 -179.6(6) . . . . ?
C16 N2 C19 C26 -32.3(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 684 electrons were 
found in a volume of 3432Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[C3H7O], 16[H2O] per Formula Unit 
which account for 688 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 858 171 '4 C3H7O,4 H2O'
2 0.000 0.500 -0.263 858 171 '4 C3H7O,4 H2O'
3 0.500 0.500 -0.004 858 171 '4 C3H7O,4 H2O'
4 0.500 0.000 0.246 858 171 '4 C3H7O,4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.542
_oxdiff_exptl_absorpt_empirical_full_min 0.502
####################################################################### 
# 
# 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_zn-3-317_sq
_database_code_depnum_ccdc_archive 'CCDC 2239953'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang'
;Hubei Normal University
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 N2 O5 Zn, 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C29 H28 N3 O7 Zn'
_chemical_formula_weight         595.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.0368(3)
_cell_length_b                   22.6033(2)
_cell_length_c                   16.92391(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11107.64(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1070
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17753
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.600
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_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    -55.00  17.00   0.50    0.46    --  -41.99  32.00 -30.00  144
  2  ω    -13.00  13.00   0.50    0.46    --  -41.99  14.00 -94.00   52
  3  ω    -58.00 -21.00   0.50    0.46    --  -41.99 127.00 -34.00   74
  4  ω     86.00 114.00   0.50    0.46    --   43.55  14.00 -94.00   56
  5  ω    118.00 155.00   0.50    1.83    --   96.32  14.00 -94.00   74
  6  ω     69.00 102.00   0.50    1.83    --   96.32-114.00 -26.00   66
  7  ω     61.00 112.00   0.50    1.83    --   96.32 -68.00   0.00  102
  8  ω     83.00 164.00   0.50    1.83    --   96.32  33.00  60.00  162
  9  ω     77.00 111.00   0.50    1.83    --   96.32 114.00  63.00   68
 10  ω     60.00  86.00   0.50    0.46    --   43.55 143.00 135.00   52
 11  ω     43.00  85.00   0.50    1.83    --   96.32 -14.00  94.00   84
 12  ω   -102.00 -77.00   0.50    0.46    --  -41.99 -14.00  94.00   50
 13  ω   -101.00 -70.00   0.50    0.46    --  -41.99-138.00 120.00   62
 14  ω   -113.00 -29.00   0.50    1.83    --  -94.76 117.00 150.00  168
 15  ω    -97.00 -72.00   0.50    1.83    --  -94.76 127.00 -34.00   50
 16  ω    -97.00 -72.00   0.50    1.83    --  -94.76  14.00 -94.00   50
 17  ω   -139.00-114.00   0.50    1.83    --  -94.76-127.00-109.00   50
 18  ω   -106.00 -81.00   0.50    0.46    --  -41.99-174.00-166.00   50
 19  ω     57.00  82.00   0.50    0.46    --   43.55  14.00 -94.00   50
 20  ω     29.00 110.00   0.50    1.83    --   96.32 -33.00-120.00  162
 21  ω     32.00  57.00   0.50    1.83    --   96.32-117.00-180.00   50
 22  ω   -109.00 -83.00   0.50    0.46    --  -41.99 174.00-156.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0164146000
_diffrn_orient_matrix_UB_12      0.0635681000
_diffrn_orient_matrix_UB_13      -0.0169372000
_diffrn_orient_matrix_UB_21      0.0504083000
_diffrn_orient_matrix_UB_22      0.0213393000
_diffrn_orient_matrix_UB_23      -0.0006062000
_diffrn_orient_matrix_UB_31      0.0028764000
_diffrn_orient_matrix_UB_32      -0.0121478000
_diffrn_orient_matrix_UB_33      -0.0893893000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4465
_reflns_number_total             5118
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.041
_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     308
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0351
_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)+(0.0630P)²+4.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1100
_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:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.21049(2) 0.26021(2) 0.44288(2) 0.04609(11) Uani 1 1 d . . . . .
O1 O 0.24771(6) 0.33628(7) 0.42943(9) 0.0667(4) Uani 1 1 d . . . . .
O2 O 0.30645(6) 0.32027(7) 0.51080(9) 0.0688(4) Uani 1 1 d . . . . .
O3 O 0.26112(5) 0.71867(7) 0.12427(8) 0.0592(4) Uani 1 1 d . . . . .
O4 O 0.31836(6) 0.70162(9) 0.04037(9) 0.0738(5) Uani 1 1 d . . . . .
O5 O 0.38302(5) 0.54131(7) 0.32497(10) 0.0749(5) Uani 1 1 d . . . . .
N1 N 0.11395(6) 0.27998(10) 0.26343(11) 0.0676(5) Uani 1 1 d . . . . .
N2 N 0.15671(6) 0.26704(8) 0.36827(10) 0.0530(4) Uani 1 1 d . . . . .
C1 C 0.29856(7) 0.69558(9) 0.10530(11) 0.0510(4) Uani 1 1 d . . . . .
C2 C 0.32238(7) 0.65673(8) 0.16496(11) 0.0514(4) Uani 1 1 d . . . . .
C3 C 0.30947(7) 0.65796(9) 0.24376(11) 0.0543(5) Uani 1 1 d . . . . .
H3 H 0.286906 0.684337 0.260505 0.065 Uiso 1 1 calc R U . . .
C4 C 0.32990(8) 0.62024(10) 0.29763(12) 0.0604(5) Uani 1 1 d . . . . .
H4 H 0.322013 0.622068 0.350838 0.072 Uiso 1 1 calc R U . . .
C5 C 0.36188(7) 0.58014(9) 0.27181(12) 0.0589(5) Uani 1 1 d . . . . .
C6 C 0.37636(9) 0.57938(11) 0.19502(14) 0.0722(6) Uani 1 1 d . . . . .
H6 H 0.399090 0.553061 0.178799 0.087 Uiso 1 1 calc R U . . .
C7 C 0.35675(9) 0.61823(11) 0.14184(13) 0.0696(6) Uani 1 1 d . . . . .
H7 H 0.366842 0.618480 0.089690 0.084 Uiso 1 1 calc R U . . .
C8 C 0.35667(7) 0.49657(9) 0.35692(12) 0.0570(5) Uani 1 1 d . . . . .
C9 C 0.31174(8) 0.48484(10) 0.33515(13) 0.0652(6) Uani 1 1 d . . . . .
H9 H 0.297006 0.508315 0.297764 0.078 Uiso 1 1 calc R U . . .
C10 C 0.28900(8) 0.43783(10) 0.36962(14) 0.0609(5) Uani 1 1 d . . . . .
H10 H 0.258824 0.429669 0.354795 0.073 Uiso 1 1 calc R U . . .
C11 C 0.31024(8) 0.40248(9) 0.42595(11) 0.0530(4) Uani 1 1 d . . . . .
C12 C 0.35510(8) 0.41560(10) 0.44734(11) 0.0588(5) Uani 1 1 d . . . . .
H12 H 0.369730 0.392657 0.485430 0.071 Uiso 1 1 calc R U . . .
C13 C 0.37839(8) 0.46198(10) 0.41324(13) 0.0615(5) Uani 1 1 d . . . . .
H13 H 0.408605 0.470086 0.427928 0.074 Uiso 1 1 calc R U . . .
C14 C 0.28630(7) 0.34896(9) 0.45828(12) 0.0530(5) Uani 1 1 d . . . . .
C15 C 0.11574(9) 0.23767(13) 0.37853(17) 0.0802(8) Uani 1 1 d . . . . .
H15 H 0.107615 0.215938 0.423058 0.096 Uiso 1 1 calc R U . . .
C16 C 0.08910(10) 0.24525(14) 0.31393(17) 0.0887(9) Uani 1 1 d . . . . .
H16 H 0.059783 0.229939 0.305516 0.106 Uiso 1 1 calc R U . . .
C17 C 0.15439(7) 0.29205(10) 0.29845(11) 0.0550(5) Uani 1 1 d . . . . .
C18 C 0.19076(9) 0.32731(14) 0.26130(15) 0.0798(7) Uani 1 1 d . . . . .
H18A H 0.178717 0.365387 0.247001 0.120 Uiso 1 1 calc R U . . .
H18B H 0.201607 0.307390 0.214784 0.120 Uiso 1 1 calc R U . . .
H18C H 0.215792 0.332258 0.297759 0.120 Uiso 1 1 calc R U . . .
C19 C 0.10050(8) 0.30055(17) 0.18354(14) 0.0879(9) Uani 1 1 d . . . . .
H19A H 0.113080 0.273933 0.144106 0.105 Uiso 1 1 calc R U . . .
H19B H 0.113186 0.339634 0.174234 0.105 Uiso 1 1 calc R U . . .
C20 C 0.04864(8) 0.30275(14) 0.17553(14) 0.0751(7) Uani 1 1 d . . . . .
C21 C 0.02480(8) 0.34577(13) 0.21861(17) 0.0799(7) Uani 1 1 d . . . . .
C22 C 0.04770(12) 0.38876(17) 0.2655(3) 0.1113(11) Uani 1 1 d . . . . .
H22 H 0.079726 0.389611 0.265518 0.134 Uiso 1 1 calc R U . . .
C23 C 0.02464(15) 0.4284(2) 0.3099(3) 0.1528(19) Uani 1 1 d . . . . .
H23 H 0.040706 0.455617 0.340516 0.183 Uiso 1 1 calc R U . . .
C24 C 0.02490(9) 0.26270(16) 0.12844(18) 0.0903(9) Uani 1 1 d . . . . .
C25 C 0.04800(14) 0.2201(3) 0.0791(3) 0.1456(18) Uani 1 1 d . . . . .
H25 H 0.079998 0.218448 0.079068 0.175 Uiso 1 1 calc R U . . .
C26 C 0.02378(16) 0.1825(4) 0.0326(4) 0.219(4) Uani 1 1 d . . . . .
H26 H 0.039489 0.156119 0.000105 0.262 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 3.0357(5) 13_556 ?
Zn1 O1 2.0438(15) . ?
Zn1 O2 2.0407(15) 13_556 ?
Zn1 O3 2.0819(14) 10_556 ?
Zn1 O4 2.0416(15) 6 ?
Zn1 N2 2.0143(16) . ?
O1 C14 1.255(3) . ?
O2 C14 1.246(3) . ?
O3 C1 1.248(2) . ?
O4 C1 1.248(2) . ?
O5 C5 1.399(2) . ?
O5 C8 1.379(2) . ?
N1 C16 1.366(3) . ?
N1 C17 1.344(3) . ?
N1 C19 1.482(3) . ?
N2 C15 1.373(3) . ?
N2 C17 1.312(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C5 C6 1.366(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(3) . ?
C8 C13 1.385(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C11 C12 1.384(3) . ?
C11 C14 1.499(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(3) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.350(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.465(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.513(3) . ?
C20 C21 1.399(4) . ?
C20 C24 1.389(4) . ?
C21 C21 1.440(5) 12 ?
C21 C22 1.420(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.347(5) . ?
C23 C23 1.431(9) 12 ?
C23 H23 0.9300 . ?
C24 C24 1.446(5) 12 ?
C24 C25 1.440(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(6) . ?
C26 C26 1.381(10) 12 ?
C26 H26 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
O1 Zn1 Zn1 78.41(4) . 13_556 ?
O1 Zn1 O3 86.85(7) . 10_556 ?
O2 Zn1 Zn1 78.59(4) 13_556 13_556 ?
O2 Zn1 O1 156.95(6) 13_556 . ?
O2 Zn1 O3 88.74(7) 13_556 10_556 ?
O2 Zn1 O4 88.13(7) 13_556 6 ?
O3 Zn1 Zn1 75.25(4) 10_556 13_556 ?
O4 Zn1 Zn1 81.94(5) 6 13_556 ?
O4 Zn1 O1 87.21(7) 6 . ?
O4 Zn1 O3 157.14(6) 6 10_556 ?
N2 Zn1 Zn1 175.51(5) . 13_556 ?
N2 Zn1 O1 106.00(7) . . ?
N2 Zn1 O2 97.03(7) . 13_556 ?
N2 Zn1 O3 103.88(6) . 10_556 ?
N2 Zn1 O4 98.98(7) . 6 ?
C14 O1 Zn1 128.36(14) . . ?
C14 O2 Zn1 128.65(14) . 13_556 ?
C1 O3 Zn1 131.55(13) . 10_566 ?
C1 O4 Zn1 124.68(14) . 6_554 ?
C8 O5 C5 117.98(16) . . ?
C16 N1 C19 127.7(2) . . ?
C17 N1 C16 107.59(18) . . ?
C17 N1 C19 124.68(19) . . ?
C15 N2 Zn1 123.72(15) . . ?
C17 N2 Zn1 129.61(14) . . ?
C17 N2 C15 106.14(18) . . ?
O3 C1 C2 118.12(17) . . ?
O4 C1 O3 125.61(18) . . ?
O4 C1 C2 116.27(18) . . ?
C3 C2 C1 120.60(18) . . ?
C7 C2 C1 120.62(18) . . ?
C7 C2 C3 118.76(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.42(19) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.27(19) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 O5 120.50(19) . . ?
C6 C5 O5 118.0(2) . . ?
C6 C5 C4 121.38(19) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
O5 C8 C9 124.07(18) . . ?
O5 C8 C13 115.56(19) . . ?
C9 C8 C13 120.4(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.13(19) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C14 120.6(2) . . ?
C12 C11 C10 118.31(19) . . ?
C12 C11 C14 120.94(18) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.11(19) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
O1 C14 C11 117.15(19) . . ?
O2 C14 O1 125.3(2) . . ?
O2 C14 C11 117.55(19) . . ?
N2 C15 H15 125.3 . . ?
C16 C15 N2 109.4(2) . . ?
C16 C15 H15 125.3 . . ?
N1 C16 H16 127.0 . . ?
C15 C16 N1 106.1(2) . . ?
C15 C16 H16 127.0 . . ?
N1 C17 C18 123.46(18) . . ?
N2 C17 N1 110.77(18) . . ?
N2 C17 C18 125.75(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.75(19) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C21 C20 C19 118.0(3) . . ?
C24 C20 C19 121.6(3) . . ?
C24 C20 C21 120.4(2) . . ?
C20 C21 C21 119.67(15) . 12 ?
C20 C21 C22 122.4(3) . . ?
C22 C21 C21 117.93(19) . 12 ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C23 119.8(2) . 12 ?
C22 C23 H23 120.1 . . ?
C23 C23 H23 120.1 12 . ?
C20 C24 C24 119.75(16) . 12 ?
C20 C24 C25 122.5(3) . . ?
C25 C24 C24 117.8(2) . 12 ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C26 121.2(3) . 12 ?
C25 C26 H26 119.4 . . ?
C26 C26 H26 119.4 12 . ?

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 C14 O2 -11.3(3) . . . . ?
Zn1 O1 C14 C11 167.80(14) . . . . ?
Zn1 O2 C14 O1 8.7(3) 13_556 . . . ?
Zn1 O2 C14 C11 -170.32(14) 13_556 . . . ?
Zn1 O3 C1 O4 13.8(3) 10_566 . . . ?
Zn1 O3 C1 C2 -165.99(13) 10_566 . . . ?
Zn1 O4 C1 O3 -10.4(3) 6_554 . . . ?
Zn1 O4 C1 C2 169.31(14) 6_554 . . . ?
Zn1 N2 C15 C16 -172.1(2) . . . . ?
Zn1 N2 C17 N1 171.60(16) . . . . ?
Zn1 N2 C17 C18 -7.0(3) . . . . ?
O3 C1 C2 C3 -15.4(3) . . . . ?
O3 C1 C2 C7 163.1(2) . . . . ?
O4 C1 C2 C3 164.8(2) . . . . ?
O4 C1 C2 C7 -16.7(3) . . . . ?
O5 C5 C6 C7 -178.5(2) . . . . ?
O5 C8 C9 C10 178.3(2) . . . . ?
O5 C8 C13 C12 -178.8(2) . . . . ?
N1 C19 C20 C21 69.2(4) . . . . ?
N1 C19 C20 C24 -109.4(3) . . . . ?
N2 C15 C16 N1 -0.3(4) . . . . ?
C1 C2 C3 C4 176.92(19) . . . . ?
C1 C2 C7 C6 -175.1(2) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C3 C2 C7 C6 3.4(4) . . . . ?
C3 C4 C5 O5 -179.83(19) . . . . ?
C3 C4 C5 C6 4.6(4) . . . . ?
C4 C5 C6 C7 -2.9(4) . . . . ?
C5 O5 C8 C9 5.2(3) . . . . ?
C5 O5 C8 C13 -175.7(2) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
C8 O5 C5 C4 70.5(3) . . . . ?
C8 O5 C5 C6 -113.8(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C11 C14 -175.4(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C10 C11 C14 O1 3.4(3) . . . . ?
C10 C11 C14 O2 -177.4(2) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C12 C11 C14 O1 -172.1(2) . . . . ?
C12 C11 C14 O2 7.0(3) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C14 C11 C12 C13 174.9(2) . . . . ?
C15 N2 C17 N1 -0.2(3) . . . . ?
C15 N2 C17 C18 -178.7(3) . . . . ?
C16 N1 C17 N2 0.0(3) . . . . ?
C16 N1 C17 C18 178.6(3) . . . . ?
C16 N1 C19 C20 25.6(5) . . . . ?
C17 N1 C16 C15 0.2(3) . . . . ?
C17 N1 C19 C20 -155.8(3) . . . . ?
C17 N2 C15 C16 0.3(3) . . . . ?
C19 N1 C16 C15 179.0(3) . . . . ?
C19 N1 C17 N2 -178.9(2) . . . . ?
C19 N1 C17 C18 -0.3(4) . . . . ?
C19 C20 C21 C21 -174.06(16) . . . 12 ?
C19 C20 C21 C22 3.5(4) . . . . ?
C19 C20 C24 C24 174.01(16) . . . 12 ?
C19 C20 C24 C25 -5.6(5) . . . . ?
C20 C21 C22 C23 -176.7(4) . . . . ?
C20 C24 C25 C26 -178.6(6) . . . . ?
C21 C20 C24 C24 -4.5(3) . . . 12 ?
C21 C20 C24 C25 175.9(4) . . . . ?
C21 C21 C22 C23 0.8(5) 12 . . . ?
C21 C22 C23 C23 -0.8(5) . . . 12 ?
C24 C20 C21 C21 4.5(3) . . . 12 ?
C24 C20 C21 C22 -177.9(3) . . . . ?
C24 C24 C25 C26 1.8(8) 12 . . . ?
C24 C25 C26 C26 -1.8(8) . . . 12 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 688 electrons were 

found in a volume of 3172Å^3 in 1 void. 

This is consistent with the presence of 

1[C3H7NO], 0.5[H2O per formula unit 

which account for 640.0 electrons.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 793 172 '4 C3H7NO,4 H2O'
2 0.000 0.500 -0.253 793 172 '4 C3H7NO,4 H2O'
3 0.500 0.500 -0.004 793 172 '4 C3H7NO,4 H2O'
4 0.500 0.000 0.222 793 172 '4 C3H7NO,4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.565
