# 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_z1-chon
_database_code_depnum_ccdc_archive 'CCDC 2261417'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang' 'Hubei Normal University'
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2023-02-19
_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         'C27 H19 N5, C H4 O'
_chemical_formula_sum            'C28 H23 N5 O'
_chemical_formula_weight         445.51
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   17.7843(2)
_cell_length_b                   34.8725(4)
_cell_length_c                   7.54963(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4682.15(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1940
_cell_measurement_theta_min      3.5520
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42864
_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    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.697
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.336
_diffrn_reflns_theta_min         3.550
_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 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  55.00   0.50    0.28    --   44.11  77.00   0.00   76
  2  ω     60.00 112.00   0.50    0.28    --   44.11  77.00   0.00  104
  3  ω     53.00  78.00   0.50    0.28    --   44.11  -9.00  95.00   50
  4  ω     29.00  98.00   0.50    1.10    --   96.32 -33.00 120.00  138
  5  ω     95.00 121.00   0.50    1.10    --   96.32-150.00 120.00   52
  6  ω     36.00  84.00   0.50    1.10    --   96.32-150.00 120.00   96
  7  ω     62.00  88.00   0.50    1.10    --   96.32-125.00  15.00   52
  8  ω     22.00  74.00   0.50    0.28    --   44.11-125.00  15.00  104
  9  ω     29.00 121.00   0.50    1.10    --   96.32 -68.00 -30.00  184
 10  ω     37.00 109.00   0.50    1.10    --   96.32   9.00 -90.00  144
 11  ω     16.00  41.00   0.50    0.28    --   44.11   9.00 -90.00   50
 12  ω      1.00  26.00   0.50    0.28    --  -42.24   9.00 -90.00   50
 13  ω    -27.00  17.00   0.50    0.28    --   44.11  -9.00  95.00   88
 14  ω     70.00 141.00   0.50    1.10    --   96.32 125.00  93.00  142
 15  ω     37.00  76.00   0.50    0.28    --   44.11-122.00 -76.00   78
 16  ω     40.00  65.00   0.50    0.28    --   44.11-146.00-151.00   50
 17  ω    -57.00 -32.00   0.50    0.28    --  -42.24   9.00 -90.00   50
 18  ω   -105.00 -79.00   0.50    0.28    --  -42.24-138.00   0.00   52
 19  ω   -114.00 -88.00   0.50    1.10    --  -94.45  -9.00  95.00   52
 20  ω   -101.00 -53.00   0.50    1.10    --  -94.45  33.00  90.00   96
 21  ω   -110.00 -70.00   0.50    1.10    --  -94.45 117.00 150.00   80
 22  ω   -104.00 -79.00   0.50    0.28    --  -42.24-150.00 120.00   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      0.0695287000
_diffrn_orient_matrix_UB_12      0.0258023000
_diffrn_orient_matrix_UB_13      0.0246034000
_diffrn_orient_matrix_UB_21      -0.0510051000
_diffrn_orient_matrix_UB_22      0.0357094000
_diffrn_orient_matrix_UB_23      0.0012113000
_diffrn_orient_matrix_UB_31      -0.0081395000
_diffrn_orient_matrix_UB_32      -0.0033517000
_diffrn_orient_matrix_UB_33      0.2025619000
_diffrn_oxdiff_digest_frames     
;
0108a0a530f7dc18413548b1dfdbe4aef70003668ea
;
_diffrn_oxdiff_digest_hkl        
;
01697b284dd6013dea64bd0f29bb0ce0a6c8d8
;
_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         0.290
_reflns_Friedel_fraction_full    0.344
_reflns_Friedel_fraction_max     0.339
_reflns_number_gt                2860
_reflns_number_total             2962
_reflns_odcompleteness_completeness 99.54
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00217(17)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.048
_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)+(0.0785P)²+0.8483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C9(H9), C12(H12), C14(H14), C10(H10), C17(H17), C2(H2), C5(H5),
 C19(H19), C23(H23), C3(H3), C24(H24), C18(H18), C21(H21), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C28(H28A,H28B,H28C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.22283(10) -0.63766(6) -1.0702(3) 0.0497(5) Uani 1 1 d . . . . .
C6 C -0.35059(13) -0.63595(7) -1.0726(4) 0.0452(6) Uani 1 1 d . . . . .
N2 N -0.34773(11) -0.49718(5) -0.8938(3) 0.0461(5) Uani 1 1 d . . . . .
C7 C -0.32326(12) -0.59841(6) -1.0242(4) 0.0427(5) Uani 1 1 d . . . . .
C8 C -0.24379(13) -0.60066(6) -1.0254(3) 0.0442(5) Uani 1 1 d . . . . .
C16 C -0.28673(14) -0.44776(8) -1.0958(4) 0.0546(6) Uani 1 1 d . . . . .
H16 H -0.252606 -0.463976 -1.151463 0.066 Uiso 1 1 calc R . . . .
C9 C -0.19908(13) -0.56926(7) -0.9847(4) 0.0478(6) Uani 1 1 d . . . . .
H9 H -0.146905 -0.571062 -0.985775 0.057 Uiso 1 1 calc R . . . .
C12 C -0.35774(13) -0.56380(6) -0.9817(4) 0.0444(5) Uani 1 1 d . . . . .
H12 H -0.409870 -0.561715 -0.980217 0.053 Uiso 1 1 calc R . . . .
C14 C -0.40299(14) -0.49311(8) -0.7715(5) 0.0565(7) Uani 1 1 d . . . . .
H14 H -0.421138 -0.513342 -0.703632 0.068 Uiso 1 1 calc R . . . .
C1 C -0.28630(13) -0.65913(7) -1.0980(4) 0.0488(6) Uani 1 1 d . . . . .
N4 N -0.50098(13) -0.70610(6) -1.1672(4) 0.0572(6) Uani 1 1 d . . . . .
C13 C -0.14569(14) -0.65124(9) -1.0846(5) 0.0602(8) Uani 1 1 d . . . . .
H13A H -0.118198 -0.634878 -1.163775 0.090 Uiso 1 1 calc GR . . . .
H13B H -0.145536 -0.676975 -1.129720 0.090 Uiso 1 1 calc GR . . . .
H13C H -0.122439 -0.650813 -0.969866 0.090 Uiso 1 1 calc GR . . . .
N3 N -0.42838(13) -0.45800(7) -0.7582(4) 0.0606(6) Uani 1 1 d . . . . .
C15 C -0.33579(12) -0.46103(7) -0.9669(4) 0.0440(5) Uani 1 1 d . . . . .
C22 C -0.55634(14) -0.69353(7) -1.2810(4) 0.0476(6) Uani 1 1 d . . . . .
C10 C -0.23418(12) -0.53566(7) -0.9429(4) 0.0479(6) Uani 1 1 d . . . . .
H10 H -0.205427 -0.514247 -0.914542 0.057 Uiso 1 1 calc R . . . .
C4 C -0.42777(15) -0.68978(7) -1.1405(4) 0.0540(7) Uani 1 1 d . . . . .
O1 O -0.51510(13) -0.43217(11) -0.4812(5) 0.1112(12) Uani 1 1 d . . . . .
H1 H -0.492385 -0.439418 -0.569581 0.167 Uiso 1 1 calc GR . . . .
C11 C -0.31328(13) -0.53281(7) -0.9421(4) 0.0447(5) Uani 1 1 d . . . . .
C17 C -0.29104(17) -0.40934(9) -1.1373(5) 0.0665(8) Uani 1 1 d . . . . .
H17 H -0.259326 -0.399417 -1.223836 0.080 Uiso 1 1 calc R . . . .
C2 C -0.29310(16) -0.69777(7) -1.1415(5) 0.0611(8) Uani 1 1 d . . . . .
H2 H -0.250730 -0.713124 -1.154994 0.073 Uiso 1 1 calc R . . . .
C5 C -0.42207(14) -0.65160(7) -1.0937(4) 0.0486(6) Uani 1 1 d . . . . .
H5 H -0.464869 -0.636726 -1.076590 0.058 Uiso 1 1 calc R . . . .
C19 C -0.38996(15) -0.39799(8) -0.9242(5) 0.0599(8) Uani 1 1 d . . . . .
H19 H -0.423473 -0.381510 -0.868109 0.072 Uiso 1 1 calc R . . . .
C23 C -0.55876(16) -0.66314(9) -1.3995(5) 0.0630(8) Uani 1 1 d . . . . .
H23 H -0.518228 -0.646612 -1.414580 0.076 Uiso 1 1 calc R . . . .
C3 C -0.36449(17) -0.71274(7) -1.1639(5) 0.0641(8) Uani 1 1 d . . . . .
H3 H -0.370281 -0.738377 -1.194980 0.077 Uiso 1 1 calc R . . . .
C27 C -0.61652(15) -0.71866(7) -1.2579(5) 0.0590(7) Uani 1 1 d . . . . .
C20 C -0.38688(14) -0.43708(7) -0.8804(4) 0.0500(6) Uani 1 1 d . . . . .
C24 C -0.6245(2) -0.65886(11) -1.4932(6) 0.0816(10) Uani 1 1 d . . . . .
H24 H -0.628991 -0.638555 -1.572357 0.098 Uiso 1 1 calc R . . . .
C18 C -0.34178(17) -0.38498(8) -1.0527(5) 0.0652(8) Uani 1 1 d . . . . .
H18 H -0.342979 -0.359207 -1.084221 0.078 Uiso 1 1 calc R . . . .
N5 N -0.59828(18) -0.74648(8) -1.1347(6) 0.0964(12) Uani 1 1 d . . . . .
C21 C -0.5304(2) -0.73756(9) -1.0867(7) 0.0916(14) Uani 1 1 d . . . . .
H21 H -0.503737 -0.751710 -1.003254 0.110 Uiso 1 1 calc R . . . .
C25 C -0.68502(18) -0.68441(10) -1.4726(6) 0.0763(10) Uani 1 1 d . . . . .
H25 H -0.728008 -0.681026 -1.540977 0.092 Uiso 1 1 calc R . . . .
C26 C -0.68231(16) -0.71377(9) -1.3558(5) 0.0684(9) Uani 1 1 d . . . . .
H26 H -0.723049 -0.730186 -1.341237 0.082 Uiso 1 1 calc R . . . .
C28 C -0.4774(4) -0.4444(2) -0.3310(8) 0.131(2) Uani 1 1 d . . . . .
H28A H -0.424161 -0.442263 -0.349681 0.196 Uiso 1 1 calc GR . . . .
H28B H -0.490105 -0.470628 -0.307019 0.196 Uiso 1 1 calc GR . . . .
H28C H -0.491765 -0.428716 -0.232030 0.196 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 C8 1.385(3) . ?
N1 C1 1.371(3) . ?
N1 C13 1.456(3) . ?
C6 C7 1.444(3) . ?
C6 C1 1.413(3) . ?
C6 C5 1.392(3) . ?
N2 C14 1.356(3) . ?
N2 C15 1.392(3) . ?
N2 C11 1.433(3) . ?
C7 C8 1.415(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.388(3) . ?
C16 C15 1.386(4) . ?
C16 C17 1.378(4) . ?
C9 C10 1.365(3) . ?
C12 C11 1.372(3) . ?
C14 N3 1.309(4) . ?
C1 C2 1.392(4) . ?
N4 C22 1.378(4) . ?
N4 C4 1.435(3) . ?
N4 C21 1.359(4) . ?
N3 C20 1.389(4) . ?
C15 C20 1.396(4) . ?
C22 C23 1.387(4) . ?
C22 C27 1.394(4) . ?
C10 C11 1.410(3) . ?
C4 C5 1.381(4) . ?
C4 C3 1.392(4) . ?
O1 C28 1.385(7) . ?
C17 C18 1.394(5) . ?
C2 C3 1.383(4) . ?
C19 C20 1.404(4) . ?
C19 C18 1.372(5) . ?
C23 C24 1.374(5) . ?
C27 N5 1.383(5) . ?
C27 C26 1.394(4) . ?
C24 C25 1.406(5) . ?
N5 C21 1.299(4) . ?
C25 C26 1.352(5) . ?

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
C8 N1 C13 125.1(2) . . ?
C1 N1 C8 108.95(18) . . ?
C1 N1 C13 125.9(2) . . ?
C1 C6 C7 106.3(2) . . ?
C5 C6 C7 133.8(2) . . ?
C5 C6 C1 119.9(2) . . ?
C14 N2 C15 106.6(2) . . ?
C14 N2 C11 125.0(2) . . ?
C15 N2 C11 128.3(2) . . ?
C8 C7 C6 106.5(2) . . ?
C12 C7 C6 134.2(2) . . ?
C12 C7 C8 119.3(2) . . ?
N1 C8 C7 108.8(2) . . ?
N1 C8 C9 129.4(2) . . ?
C9 C8 C7 121.8(2) . . ?
C17 C16 C15 116.7(3) . . ?
C10 C9 C8 117.8(2) . . ?
C11 C12 C7 118.7(2) . . ?
N3 C14 N2 113.6(3) . . ?
N1 C1 C6 109.5(2) . . ?
N1 C1 C2 129.5(2) . . ?
C2 C1 C6 121.0(2) . . ?
C22 N4 C4 127.5(2) . . ?
C21 N4 C22 105.1(2) . . ?
C21 N4 C4 127.3(3) . . ?
C14 N3 C20 104.9(2) . . ?
N2 C15 C20 104.9(2) . . ?
C16 C15 N2 132.6(2) . . ?
C16 C15 C20 122.6(2) . . ?
N4 C22 C23 131.8(2) . . ?
N4 C22 C27 105.7(2) . . ?
C23 C22 C27 122.5(3) . . ?
C9 C10 C11 121.2(2) . . ?
C5 C4 N4 119.0(2) . . ?
C5 C4 C3 121.8(2) . . ?
C3 C4 N4 119.2(2) . . ?
C12 C11 N2 119.5(2) . . ?
C12 C11 C10 121.2(2) . . ?
C10 C11 N2 119.3(2) . . ?
C16 C17 C18 121.6(3) . . ?
C3 C2 C1 118.3(2) . . ?
C4 C5 C6 118.3(2) . . ?
C18 C19 C20 117.6(3) . . ?
C24 C23 C22 116.2(3) . . ?
C2 C3 C4 120.6(2) . . ?
C22 C27 C26 120.1(3) . . ?
N5 C27 C22 110.2(3) . . ?
N5 C27 C26 129.7(3) . . ?
N3 C20 C15 110.0(2) . . ?
N3 C20 C19 130.2(3) . . ?
C15 C20 C19 119.7(3) . . ?
C23 C24 C25 121.7(3) . . ?
C19 C18 C17 121.8(3) . . ?
C21 N5 C27 103.8(3) . . ?
N5 C21 N4 115.2(3) . . ?
C26 C25 C24 121.6(3) . . ?
C25 C26 C27 117.9(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
N1 C8 C9 C10 -179.4(3) . . . . ?
N1 C1 C2 C3 -179.5(3) . . . . ?
C6 C7 C8 N1 -0.6(3) . . . . ?
C6 C7 C8 C9 179.9(3) . . . . ?
C6 C7 C12 C11 -179.6(3) . . . . ?
C6 C1 C2 C3 1.7(5) . . . . ?
N2 C14 N3 C20 -0.1(3) . . . . ?
N2 C15 C20 N3 0.2(3) . . . . ?
N2 C15 C20 C19 -179.7(2) . . . . ?
C7 C6 C1 N1 -0.8(3) . . . . ?
C7 C6 C1 C2 178.2(3) . . . . ?
C7 C6 C5 C4 -179.3(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C12 C11 N2 -178.5(2) . . . . ?
C7 C12 C11 C10 -0.4(4) . . . . ?
C8 N1 C1 C6 0.4(3) . . . . ?
C8 N1 C1 C2 -178.4(3) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C16 C15 C20 N3 -179.8(2) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C9 C10 C11 N2 178.7(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C12 C7 C8 N1 179.7(2) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C14 N2 C15 C16 179.7(3) . . . . ?
C14 N2 C15 C20 -0.2(3) . . . . ?
C14 N2 C11 C12 48.8(4) . . . . ?
C14 N2 C11 C10 -129.4(3) . . . . ?
C14 N3 C20 C15 -0.1(3) . . . . ?
C14 N3 C20 C19 179.8(3) . . . . ?
C1 N1 C8 C7 0.1(3) . . . . ?
C1 N1 C8 C9 179.6(3) . . . . ?
C1 C6 C7 C8 0.8(3) . . . . ?
C1 C6 C7 C12 -179.5(3) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
N4 C22 C23 C24 -179.8(3) . . . . ?
N4 C22 C27 N5 -0.9(4) . . . . ?
N4 C22 C27 C26 -179.8(3) . . . . ?
N4 C4 C5 C6 -178.4(3) . . . . ?
N4 C4 C3 C2 179.2(3) . . . . ?
C13 N1 C8 C7 -179.8(3) . . . . ?
C13 N1 C8 C9 -0.3(5) . . . . ?
C13 N1 C1 C6 -179.7(3) . . . . ?
C13 N1 C1 C2 1.5(5) . . . . ?
C15 N2 C14 N3 0.2(3) . . . . ?
C15 N2 C11 C12 -126.8(3) . . . . ?
C15 N2 C11 C10 55.0(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C22 N4 C4 C5 55.8(4) . . . . ?
C22 N4 C4 C3 -123.7(3) . . . . ?
C22 N4 C21 N5 -0.5(5) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C22 C27 N5 C21 0.6(5) . . . . ?
C22 C27 C26 C25 0.5(5) . . . . ?
C4 N4 C22 C23 0.4(5) . . . . ?
C4 N4 C22 C27 -179.8(3) . . . . ?
C4 N4 C21 N5 -179.9(4) . . . . ?
C11 N2 C14 N3 -176.2(3) . . . . ?
C11 N2 C15 C16 -4.0(5) . . . . ?
C11 N2 C15 C20 176.0(2) . . . . ?
C17 C16 C15 N2 179.4(3) . . . . ?
C17 C16 C15 C20 -0.7(4) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C5 C6 C7 C12 -0.6(6) . . . . ?
C5 C6 C1 N1 -179.9(3) . . . . ?
C5 C6 C1 C2 -1.0(4) . . . . ?
C5 C4 C3 C2 -0.3(5) . . . . ?
C23 C22 C27 N5 178.9(3) . . . . ?
C23 C22 C27 C26 0.0(5) . . . . ?
C23 C24 C25 C26 1.9(6) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C27 C22 C23 C24 0.4(5) . . . . ?
C27 N5 C21 N4 -0.1(6) . . . . ?
C20 C19 C18 C17 -0.3(5) . . . . ?
C24 C25 C26 C27 -1.4(6) . . . . ?
C18 C19 C20 N3 -179.7(3) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
N5 C27 C26 C25 -178.2(4) . . . . ?
C21 N4 C22 C23 -179.0(4) . . . . ?
C21 N4 C22 C27 0.8(4) . . . . ?
C21 N4 C4 C5 -124.9(4) . . . . ?
C21 N4 C4 C3 55.6(5) . . . . ?
C26 C27 N5 C21 179.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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_220316b_0m
_database_code_depnum_ccdc_archive 'CCDC 2261418'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang' 'Hubei Normal University'
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2023-02-19
_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         'C35 H24 Cd N6 O4'
_chemical_formula_sum            'C35 H24 Cd N6 O4'
_chemical_formula_weight         705.00
_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 0.0148 0.0070 '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 0.1145 3.7303 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   20.8701(7)
_cell_length_b                   20.0485(7)
_cell_length_c                   15.1301(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.0520(10)
_cell_angle_gamma                90
_cell_volume                     5781.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7292.
The λ/2 correction factor is Not present.
;
_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    1.620
_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          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            80719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.375
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7000
_reflns_number_total             8675
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.714
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+4.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: N6(0.25) H6a(0.25) H6b(0.25) N7(0.25) H7a(0.25) H7b(0.25) N8(0.5)
 H8a(0.5) H8b(0.5) H30(0.75) H31(0.75) H35(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
  C31(H31), C34(H34), C35(H35)
4.b X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N7(H7a,H7b), N8(H8a,H8b)
4.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_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 0.73117(2) 0.75155(2) 0.61527(2) 0.02489(5) Uani 1 1 d . . . . .
O1 O 0.82190(7) 0.76005(7) 0.56058(10) 0.0317(3) Uani 1 1 d . . . . .
O2 O 0.89250(7) 0.76553(8) 0.48635(9) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.80434(10) 0.74004(9) 0.79758(12) 0.0527(5) Uani 1 1 d . . . . .
O4 O 0.69210(9) 0.76651(8) 0.73739(10) 0.0421(4) Uani 1 1 d . . . . .
N1 N 0.74090(8) 0.63738(8) 0.61767(10) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.69554(7) 0.53639(8) 0.56760(11) 0.0282(3) Uani 1 1 d . . . . .
N3 N 0.49478(8) 0.34767(8) 0.36875(12) 0.0324(3) Uani 1 1 d . . . . .
N4 N 0.29061(7) 0.53441(8) 0.17276(10) 0.0277(3) Uani 1 1 d . . . . .
N5 N 0.24111(8) 0.63414(9) 0.12070(10) 0.0299(3) Uani 1 1 d . . . . .
N6 N 0.6446(4) 0.8198(3) 0.8516(5) 0.0379(15) Uani 0.25 1 d . . P A 1
H6A H 0.642208 0.818949 0.792236 0.045 Uiso 0.25 1 calc R . P A 1
H6B H 0.612874 0.841780 0.864446 0.045 Uiso 0.25 1 calc R . P A 1
N7 N 0.8515(4) 0.6793(4) 0.9650(5) 0.0435(17) Uani 0.25 1 d . . P B 1
H7A H 0.852235 0.679351 0.907273 0.052 Uiso 0.25 1 calc R . P B 1
H7B H 0.883391 0.656747 1.012603 0.052 Uiso 0.25 1 calc R . P B 1
N8 N 0.9697(2) 0.7609(3) 0.9073(3) 0.078(2) Uani 0.5 1 d . U P C 1
H8A H 0.925871 0.751536 0.895964 0.094 Uiso 0.5 1 calc R . P C 1
H8B H 1.002105 0.760322 0.966969 0.094 Uiso 0.5 1 calc R . P C 1
C1 C 0.68407(9) 0.59997(9) 0.58729(12) 0.0270(3) Uani 1 1 d . . . . .
H1 H 0.639367 0.616091 0.579922 0.032 Uiso 1 1 calc R . . . .
C2 C 0.79423(9) 0.59521(10) 0.61871(13) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.86600(10) 0.60790(12) 0.64634(15) 0.0400(5) Uani 1 1 d . . . . .
H3 H 0.885722 0.650409 0.669797 0.048 Uiso 1 1 calc R . . . .
C4 C 0.90680(10) 0.55587(13) 0.63797(17) 0.0494(6) Uani 1 1 d . . . . .
H4 H 0.955535 0.562980 0.656161 0.059 Uiso 1 1 calc R . . . .
C5 C 0.87852(11) 0.49376(13) 0.60381(17) 0.0479(6) Uani 1 1 d . . . . .
H5 H 0.908327 0.459668 0.598377 0.058 Uiso 1 1 calc R . . . .
C6 C 0.80796(10) 0.47979(12) 0.57728(15) 0.0402(5) Uani 1 1 d . . . . .
H6 H 0.788668 0.437124 0.553931 0.048 Uiso 1 1 calc R . . . .
C7 C 0.76702(9) 0.53183(10) 0.58680(13) 0.0314(4) Uani 1 1 d . . . . .
C8 C 0.64270(9) 0.48670(9) 0.52449(13) 0.0284(3) Uani 1 1 d . . . . .
C9 C 0.65806(10) 0.41994(10) 0.55248(15) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.701271 0.409052 0.604563 0.042 Uiso 1 1 calc R . . . .
C10 C 0.61145(10) 0.36994(10) 0.50559(16) 0.0376(4) Uani 1 1 d . . . . .
H10 H 0.622217 0.324517 0.523282 0.045 Uiso 1 1 calc R . . . .
C11 C 0.54760(9) 0.38825(9) 0.43092(14) 0.0309(4) Uani 1 1 d . . . . .
C12 C 0.52903(9) 0.45564(9) 0.40834(12) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.57792(8) 0.50562(9) 0.45418(12) 0.0258(3) Uani 1 1 d . . . . .
H13 H 0.567205 0.551227 0.437788 0.031 Uiso 1 1 calc R . . . .
C14 C 0.49478(12) 0.27500(11) 0.36786(17) 0.0418(5) Uani 1 1 d . . . . .
H14A H 0.529630 0.259006 0.344794 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.448168 0.258821 0.324663 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.506545 0.258288 0.433508 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.45908(9) 0.45555(9) 0.33137(12) 0.0257(3) Uani 1 1 d . . . . .
C16 C 0.44155(9) 0.38811(9) 0.30752(13) 0.0288(3) Uani 1 1 d . . . . .
C17 C 0.37847(9) 0.36943(10) 0.23194(14) 0.0314(4) Uani 1 1 d . . . . .
H17 H 0.368747 0.324079 0.213013 0.038 Uiso 1 1 calc R . . . .
C18 C 0.33089(9) 0.41904(10) 0.18584(13) 0.0309(4) Uani 1 1 d . . . . .
H18 H 0.287932 0.407928 0.133447 0.037 Uiso 1 1 calc R . . . .
C19 C 0.34506(9) 0.48591(9) 0.21532(12) 0.0272(3) Uani 1 1 d . . . . .
C20 C 0.40940(8) 0.50550(9) 0.28644(12) 0.0257(3) Uani 1 1 d . . . . .
H20 H 0.419290 0.551069 0.303899 0.031 Uiso 1 1 calc R . . . .
C21 C 0.29924(9) 0.59873(10) 0.15092(12) 0.0281(3) Uani 1 1 d . . . . .
H21 H 0.343063 0.616385 0.156910 0.034 Uiso 1 1 calc R . . . .
C22 C 0.21961(9) 0.52769(11) 0.15509(13) 0.0324(4) Uani 1 1 d . . . . .
C23 C 0.18052(10) 0.47399(12) 0.16535(14) 0.0388(5) Uani 1 1 d . . . . .
H23 H 0.201165 0.431790 0.188734 0.047 Uiso 1 1 calc R . . . .
C24 C 0.10951(11) 0.48615(14) 0.13920(17) 0.0488(6) Uani 1 1 d . . . . .
H24 H 0.080668 0.450855 0.143848 0.059 Uiso 1 1 calc R . . . .
C25 C 0.07917(11) 0.54831(14) 0.10640(18) 0.0514(6) Uani 1 1 d . . . . .
H25 H 0.030390 0.554134 0.089385 0.062 Uiso 1 1 calc R . . . .
C26 C 0.11848(10) 0.60197(13) 0.09799(15) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.097899 0.644463 0.076427 0.051 Uiso 1 1 calc R . . . .
C27 C 0.18997(9) 0.59032(11) 0.12286(13) 0.0325(4) Uani 1 1 d . . . . .
C28 C 0.74904(12) 0.75241(10) 0.80743(14) 0.0364(5) Uani 1 1 d . . . . .
C29 C 0.74943(10) 0.75081(9) 0.90744(12) 0.0274(4) Uani 1 1 d . . . . .
C30 C 0.80052(10) 0.71463(10) 0.98104(12) 0.0296(4) Uani 1 1 d . . . . .
H30 H 0.834864 0.690353 0.968173 0.036 Uiso 0.75 1 calc R . P B 2
C31 C 0.69861(10) 0.78604(9) 0.92561(12) 0.0296(4) Uani 1 1 d . . . . .
H31 H 0.663509 0.810427 0.875161 0.036 Uiso 0.75 1 calc R . P A 2
C32 C 0.88274(9) 0.76658(9) 0.56298(12) 0.0250(3) Uani 1 1 d . . . . .
C33 C 0.94395(8) 0.77419(9) 0.65856(11) 0.0232(3) Uani 1 1 d . . . . .
C34 C 0.93236(9) 0.77559(13) 0.74202(13) 0.0380(5) Uani 1 1 d . . . . .
H34 H 0.885426 0.776328 0.736742 0.046 Uiso 1 1 calc R . . . .
C35 C 0.98718(10) 0.77597(14) 0.83385(13) 0.0407(5) Uani 1 1 d . . . . .
H35 H 0.977807 0.777413 0.890218 0.049 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.3614(14) . ?
Cd1 O1 2.4407(14) 7_666 ?
Cd1 O2 2.4307(13) 7_666 ?
Cd1 O3 2.5614(17) . ?
Cd1 O4 2.3231(15) . ?
Cd1 N1 2.2970(17) . ?
Cd1 N5 2.2995(18) 8_566 ?
O1 C32 1.262(2) . ?
O2 C32 1.256(2) . ?
O3 C28 1.247(3) . ?
O4 C28 1.260(3) . ?
N1 C1 1.318(2) . ?
N1 C2 1.393(3) . ?
N2 C1 1.352(2) . ?
N2 C7 1.402(2) . ?
N2 C8 1.431(2) . ?
N3 C11 1.384(2) . ?
N3 C14 1.457(3) . ?
N3 C16 1.382(2) . ?
N4 C19 1.434(2) . ?
N4 C21 1.361(2) . ?
N4 C22 1.401(2) . ?
N5 C21 1.316(2) . ?
N5 C27 1.393(2) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C31 1.397(7) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C30 1.380(7) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C35 1.338(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(2) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.396(2) . ?
C12 C15 1.450(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.409(3) . ?
C15 C20 1.402(2) . ?
C16 C17 1.398(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(3) . ?
C19 C20 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 C27 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(3) . ?
C28 C29 1.510(2) . ?
C29 C30 1.391(3) . ?
C29 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(2) 7_667 ?
C31 H31 0.9500 . ?
C32 C33 1.497(2) . ?
C33 C34 1.379(2) . ?
C33 C35 1.395(2) 2_756 ?
C34 H34 0.9500 . ?
C34 C35 1.394(2) . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 72.39(5) . 7_666 ?
O1 Cd1 O2 125.80(5) . 7_666 ?
O1 Cd1 O3 99.94(5) . . ?
O1 Cd1 O3 166.37(6) 7_666 . ?
O2 Cd1 O1 53.41(4) 7_666 7_666 ?
O2 Cd1 O3 132.98(5) 7_666 . ?
O4 Cd1 O1 136.79(5) . 7_666 ?
O4 Cd1 O1 149.42(5) . . ?
O4 Cd1 O2 83.97(5) . 7_666 ?
O4 Cd1 O3 53.38(6) . . ?
N1 Cd1 O1 89.95(5) . . ?
N1 Cd1 O1 85.42(5) . 7_666 ?
N1 Cd1 O2 86.20(5) . 7_666 ?
N1 Cd1 O3 83.29(5) . . ?
N1 Cd1 O4 99.98(5) . . ?
N1 Cd1 N5 170.56(6) . 8_566 ?
N5 Cd1 O1 97.36(5) 8_566 7_666 ?
N5 Cd1 O1 82.36(5) 8_566 . ?
N5 Cd1 O2 102.72(5) 8_566 7_666 ?
N5 Cd1 O3 92.62(5) 8_566 . ?
N5 Cd1 O4 84.19(5) 8_566 . ?
Cd1 O1 Cd1 107.61(5) . 7_666 ?
C32 O1 Cd1 159.78(12) . . ?
C32 O1 Cd1 92.61(11) . 7_666 ?
C32 O2 Cd1 93.23(11) . 7_666 ?
C28 O3 Cd1 86.35(13) . . ?
C28 O4 Cd1 97.10(13) . . ?
C1 N1 Cd1 120.04(13) . . ?
C1 N1 C2 105.07(16) . . ?
C2 N1 Cd1 132.08(12) . . ?
C1 N2 C7 106.55(15) . . ?
C1 N2 C8 125.72(15) . . ?
C7 N2 C8 127.33(16) . . ?
C11 N3 C14 126.22(17) . . ?
C16 N3 C11 108.09(15) . . ?
C16 N3 C14 125.68(17) . . ?
C21 N4 C19 126.34(15) . . ?
C21 N4 C22 106.21(15) . . ?
C22 N4 C19 127.13(16) . . ?
C21 N5 Cd1 127.37(13) . 8_465 ?
C21 N5 C27 104.97(16) . . ?
C27 N5 Cd1 124.78(12) . 8_465 ?
H6A N6 H6B 120.0 . . ?
C31 N6 H6A 120.0 . . ?
C31 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C30 N7 H7A 120.0 . . ?
C30 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C35 N8 H8A 120.0 . . ?
C35 N8 H8B 120.0 . . ?
N1 C1 N2 113.47(16) . . ?
N1 C1 H1 123.3 . . ?
N2 C1 H1 123.3 . . ?
N1 C2 C3 130.1(2) . . ?
N1 C2 C7 109.76(16) . . ?
C7 C2 C3 120.16(19) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.82(19) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.9 . . ?
C5 C6 C7 116.2(2) . . ?
C7 C6 H6 121.9 . . ?
C2 C7 N2 105.13(17) . . ?
C6 C7 N2 132.33(19) . . ?
C6 C7 C2 122.52(18) . . ?
C9 C8 N2 119.23(16) . . ?
C13 C8 N2 119.18(16) . . ?
C13 C8 C9 121.57(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.91(17) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.76(18) . . ?
C11 C10 H10 121.1 . . ?
N3 C11 C10 128.81(18) . . ?
N3 C11 C12 109.55(16) . . ?
C10 C11 C12 121.64(17) . . ?
C11 C12 C15 106.33(15) . . ?
C13 C12 C11 119.65(16) . . ?
C13 C12 C15 133.85(16) . . ?
C8 C13 C12 118.07(16) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 106.16(15) . . ?
C20 C15 C12 133.80(16) . . ?
C20 C15 C16 119.87(16) . . ?
N3 C16 C15 109.72(15) . . ?
N3 C16 C17 128.53(17) . . ?
C17 C16 C15 121.75(17) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.71(17) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.86(16) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 N4 118.59(15) . . ?
C20 C19 N4 119.61(16) . . ?
C20 C19 C18 121.76(17) . . ?
C15 C20 H20 121.2 . . ?
C19 C20 C15 117.58(16) . . ?
C19 C20 H20 121.2 . . ?
N4 C21 H21 123.2 . . ?
N5 C21 N4 113.64(16) . . ?
N5 C21 H21 123.2 . . ?
C23 C22 N4 132.31(19) . . ?
C27 C22 N4 105.28(17) . . ?
C27 C22 C23 122.40(17) . . ?
C22 C23 H23 122.1 . . ?
C24 C23 C22 115.9(2) . . ?
C24 C23 H23 122.1 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(2) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.66(19) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.7(2) . . ?
C27 C26 H26 121.6 . . ?
N5 C27 C22 109.91(16) . . ?
N5 C27 C26 129.1(2) . . ?
C22 C27 C26 121.00(19) . . ?
O3 C28 O4 123.05(19) . . ?
O3 C28 C29 119.2(2) . . ?
O4 C28 C29 117.7(2) . . ?
C30 C29 C28 120.16(18) . . ?
C30 C29 C31 120.24(16) . . ?
C31 C29 C28 119.60(18) . . ?
N7 C30 C29 121.4(3) . . ?
N7 C30 C31 118.5(4) . 7_667 ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.10(18) . 7_667 ?
C31 C30 H30 120.0 7_667 . ?
N6 C31 C30 119.0(3) . 7_667 ?
C29 C31 N6 121.2(3) . . ?
C29 C31 C30 119.67(17) . 7_667 ?
C29 C31 H31 120.2 . . ?
C30 C31 H31 120.2 7_667 . ?
O1 C32 C33 119.39(16) . . ?
O2 C32 O1 120.75(15) . . ?
O2 C32 C33 119.85(16) . . ?
C34 C33 C32 119.18(15) . . ?
C34 C33 C35 118.90(15) . 2_756 ?
C35 C33 C32 121.81(15) 2_756 . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.25(17) . . ?
C35 C34 H34 118.9 . . ?
N8 C35 C33 123.1(2) . 2_756 ?
N8 C35 C34 115.9(2) . . ?
C33 C35 H35 120.6 2_756 . ?
C34 C35 C33 118.77(17) . 2_756 ?
C34 C35 H35 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C32 O2 179.5(3) . . . . ?
Cd1 O1 C32 O2 0.55(19) 7_666 . . . ?
Cd1 O1 C32 C33 0.8(5) . . . . ?
Cd1 O1 C32 C33 -178.15(15) 7_666 . . . ?
Cd1 O2 C32 O1 -0.55(19) 7_666 . . . ?
Cd1 O2 C32 C33 178.14(15) 7_666 . . . ?
Cd1 O3 C28 O4 -3.57(19) . . . . ?
Cd1 O3 C28 C29 176.59(15) . . . . ?
Cd1 O4 C28 O3 4.0(2) . . . . ?
Cd1 O4 C28 C29 -176.20(13) . . . . ?
Cd1 N1 C1 N2 162.86(11) . . . . ?
Cd1 N1 C2 C3 20.9(3) . . . . ?
Cd1 N1 C2 C7 -159.57(12) . . . . ?
Cd1 N5 C21 N4 161.51(11) 8_465 . . . ?
Cd1 N5 C27 C22 -162.08(12) 8_465 . . . ?
Cd1 N5 C27 C26 18.0(3) 8_465 . . . ?
O1 C32 C33 C34 -1.6(3) . . . . ?
O1 C32 C33 C35 174.5(2) . . . 2_756 ?
O2 C32 C33 C34 179.67(19) . . . . ?
O2 C32 C33 C35 -4.2(3) . . . 2_756 ?
O3 C28 C29 C30 -22.3(3) . . . . ?
O3 C28 C29 C31 157.29(18) . . . . ?
O4 C28 C29 C30 157.81(18) . . . . ?
O4 C28 C29 C31 -22.6(2) . . . . ?
N1 C2 C3 C4 -178.88(19) . . . . ?
N1 C2 C7 N2 -0.85(19) . . . . ?
N1 C2 C7 C6 177.88(17) . . . . ?
N2 C8 C9 C10 -173.07(19) . . . . ?
N2 C8 C13 C12 175.53(16) . . . . ?
N3 C11 C12 C13 -172.56(16) . . . . ?
N3 C11 C12 C15 3.3(2) . . . . ?
N3 C16 C17 C18 174.87(18) . . . . ?
N4 C19 C20 C15 175.08(15) . . . . ?
N4 C22 C23 C24 -179.4(2) . . . . ?
N4 C22 C27 N5 0.0(2) . . . . ?
N4 C22 C27 C26 179.94(18) . . . . ?
C1 N1 C2 C3 -178.81(19) . . . . ?
C1 N1 C2 C7 0.74(19) . . . . ?
C1 N2 C7 C2 0.61(19) . . . . ?
C1 N2 C7 C6 -177.9(2) . . . . ?
C1 N2 C8 C9 -146.09(18) . . . . ?
C1 N2 C8 C13 35.4(3) . . . . ?
C2 N1 C1 N2 -0.35(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C7 N2 178.76(16) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 N2 179.9(2) . . . . ?
C5 C6 C7 C2 1.6(3) . . . . ?
C7 N2 C1 N1 -0.2(2) . . . . ?
C7 N2 C8 C9 42.2(3) . . . . ?
C7 N2 C8 C13 -136.31(18) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C8 N2 C1 N1 -173.33(16) . . . . ?
C8 N2 C7 C2 173.62(17) . . . . ?
C8 N2 C7 C6 -4.9(3) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C8 C13 C12 -2.9(3) . . . . ?
C9 C10 C11 N3 174.8(2) . . . . ?
C9 C10 C11 C12 -4.3(3) . . . . ?
C10 C11 C12 C13 6.7(3) . . . . ?
C10 C11 C12 C15 -177.44(18) . . . . ?
C11 N3 C16 C15 -1.4(2) . . . . ?
C11 N3 C16 C17 178.68(19) . . . . ?
C11 C12 C13 C8 -3.0(3) . . . . ?
C11 C12 C15 C16 -4.0(2) . . . . ?
C11 C12 C15 C20 171.04(19) . . . . ?
C12 C15 C16 N3 3.3(2) . . . . ?
C12 C15 C16 C17 -176.71(17) . . . . ?
C12 C15 C20 C19 -177.78(18) . . . . ?
C13 C8 C9 C10 5.4(3) . . . . ?
C13 C12 C15 C16 171.00(19) . . . . ?
C13 C12 C15 C20 -14.0(3) . . . . ?
C14 N3 C11 C10 -0.3(3) . . . . ?
C14 N3 C11 C12 178.98(18) . . . . ?
C14 N3 C16 C15 178.41(18) . . . . ?
C14 N3 C16 C17 -1.6(3) . . . . ?
C15 C12 C13 C8 -177.42(19) . . . . ?
C15 C16 C17 C18 -5.1(3) . . . . ?
C16 N3 C11 C10 179.5(2) . . . . ?
C16 N3 C11 C12 -1.3(2) . . . . ?
C16 C15 C20 C19 -3.3(2) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 N4 -172.74(16) . . . . ?
C17 C18 C19 C20 5.2(3) . . . . ?
C18 C19 C20 C15 -2.8(3) . . . . ?
C19 N4 C21 N5 -174.01(16) . . . . ?
C19 N4 C22 C23 -5.4(3) . . . . ?
C19 N4 C22 C27 173.83(17) . . . . ?
C20 C15 C16 N3 -172.53(16) . . . . ?
C20 C15 C16 C17 7.4(3) . . . . ?
C21 N4 C19 C18 -144.30(18) . . . . ?
C21 N4 C19 C20 37.7(3) . . . . ?
C21 N4 C22 C23 -179.1(2) . . . . ?
C21 N4 C22 C27 0.08(19) . . . . ?
C21 N5 C27 C22 -0.2(2) . . . . ?
C21 N5 C27 C26 180.0(2) . . . . ?
C22 N4 C19 C18 43.2(3) . . . . ?
C22 N4 C19 C20 -134.81(19) . . . . ?
C22 N4 C21 N5 -0.2(2) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C22 C27 N5 179.36(18) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 N5 179.4(2) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 N5 C21 N4 0.2(2) . . . . ?
C27 C22 C23 C24 1.5(3) . . . . ?
C28 C29 C30 N7 -0.3(5) . . . . ?
C28 C29 C30 C31 179.10(16) . . . 7_667 ?
C28 C29 C31 N6 3.9(4) . . . . ?
C28 C29 C31 C30 -179.11(16) . . . 7_667 ?
C30 C29 C31 N6 -176.5(4) . . . . ?
C30 C29 C31 C30 0.5(3) . . . 7_667 ?
C31 C29 C30 N7 -179.9(4) . . . . ?
C31 C29 C30 C31 -0.5(3) . . . 7_667 ?
C32 C33 C34 C35 173.6(2) . . . . ?
C33 C34 C35 N8 -164.1(3) . . . . ?
C33 C34 C35 C33 -0.7(4) . . . 2_756 ?
C35 C33 C34 C35 -2.7(3) 2_756 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
