# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_w9-3d_auto_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2132222'
loop_
_audit_author_name
_audit_author_address
'tang jianping'
;Fuzhou University
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H104 Cd4 N16 O16'
_chemical_formula_sum            'C30 H28 Cd N4 O4'
_chemical_formula_weight         620.96
_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 0.0140 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 0.1060 3.6750 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 '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                   14.841(2)
_cell_length_b                   12.6145(14)
_cell_length_c                   18.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.677(13)
_cell_angle_gamma                90
_cell_volume                     3259.6(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12829
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      59.3950
_cell_measurement_theta_min      4.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             316
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1734
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37469
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.630
_diffrn_reflns_theta_min         4.064
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3488
_reflns_number_total             3751
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.1095
_refine_ls_restrained_S_all      1.150
_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)+(0.0984P)²+33.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2622
_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) groups
2.a Ternary CH refined with riding coordinates:
 N004(H004)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00K(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00B(H00D), C00D(H00E), C00E(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.500000 0.70215(6) 0.750000 0.0562(3) Uani 1 2 d S T P . .
O002 O 0.4801(5) 0.6974(6) 0.6201(4) 0.0780(18) Uani 1 1 d . . . . .
O005 O 0.3643(7) 0.8112(9) 0.5833(5) 0.128(4) Uani 1 1 d . . . . .
N003 N 0.3820(5) 0.5755(6) 0.7383(4) 0.0618(16) Uani 1 1 d . . . . .
C009 C 0.1672(8) 0.3398(9) 0.7105(7) 0.081(3) Uani 1 1 d . . . . .
H00A H 0.133061 0.337163 0.656592 0.098 Uiso 1 1 calc R U . . .
H00B H 0.198624 0.272109 0.723232 0.098 Uiso 1 1 calc R U . . .
N004 N 0.1004(5) 0.3502(6) 0.7545(5) 0.0663(18) Uani 1 1 d . . . . .
H004 H 0.135298 0.361303 0.808245 0.080 Uiso 1 1 calc R U . . .
C006 C 0.2404(6) 0.4236(7) 0.7201(5) 0.066(2) Uani 1 1 d . . . . .
C007 C 0.4264(8) 0.7541(10) 0.5707(6) 0.077(3) Uani 1 1 d . . . . .
C008 C 0.2853(8) 0.4646(9) 0.7905(6) 0.084(3) Uani 1 1 d . . . . .
H008 H 0.268566 0.441471 0.833762 0.101 Uiso 1 1 calc R U . . .
C00A C 0.3368(8) 0.5372(9) 0.6702(6) 0.081(3) Uani 1 1 d . . . . .
H00C H 0.353093 0.562979 0.627380 0.098 Uiso 1 1 calc R U . . .
C00B C 0.2670(8) 0.4613(8) 0.6585(6) 0.077(3) Uani 1 1 d . . . . .
H00D H 0.238514 0.436451 0.609278 0.092 Uiso 1 1 calc R U . . .
C00C C 0.4396(9) 0.7490(9) 0.4916(6) 0.083(3) Uani 1 1 d . . . . .
C00D C 0.3556(7) 0.5403(9) 0.7984(6) 0.078(3) Uani 1 1 d . . . . .
H00E H 0.384701 0.566846 0.846957 0.093 Uiso 1 1 calc R U . . .
C00E C 0.3726(10) 0.7930(11) 0.4304(7) 0.100(4) Uani 1 1 d . . . . .
H00F H 0.319069 0.823027 0.438941 0.119 Uiso 1 1 calc R U . . .
C00F C 0.4586(13) 0.7466(12) 0.3421(8) 0.110(4) Uani 1 1 d . . . . .
C00G C 0.5134(12) 0.7027(13) 0.4760(8) 0.124(6) Uani 1 1 d . . . . .
H00G H 0.558787 0.670942 0.515562 0.149 Uiso 1 1 calc R U . . .
C00H C 0.3838(13) 0.7930(11) 0.3576(7) 0.116(5) Uani 1 1 d . . . . .
H00H H 0.338943 0.825564 0.318123 0.139 Uiso 1 1 calc R U . . .
C00I C 0.5235(14) 0.7009(14) 0.4015(9) 0.138(7) Uani 1 1 d . . . . .
H00I H 0.575523 0.668044 0.392237 0.165 Uiso 1 1 calc R U . . .
C00J C 0.4618(15) 0.7464(14) 0.2583(10) 0.137(7) Uani 1 1 d . . . . .
C00K C 0.0366(7) 0.4411(9) 0.7307(9) 0.097(4) Uani 1 1 d . . . . .
H00J H 0.071954 0.506504 0.742168 0.116 Uiso 1 1 calc R U . . .
H00K H 0.008807 0.438083 0.675610 0.116 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
Cd01 O002 2.287(7) . ?
Cd01 O002 2.287(7) 2_656 ?
Cd01 N003 2.337(7) 2_656 ?
Cd01 N003 2.337(7) . ?
Cd01 N004 2.377(7) 4_556 ?
Cd01 N004 2.377(8) 3 ?
O002 C007 1.249(13) . ?
O005 C007 1.239(13) . ?
N003 C00A 1.324(12) . ?
N003 C00D 1.328(11) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 N004 1.436(11) . ?
C009 C006 1.492(13) . ?
N004 H004 0.9800 . ?
N004 C00K 1.475(14) . ?
C006 C008 1.368(14) . ?
C006 C00B 1.364(12) . ?
C007 C00C 1.496(13) . ?
C008 H008 0.9300 . ?
C008 C00D 1.393(14) . ?
C00A H00C 0.9300 . ?
C00A C00B 1.385(14) . ?
C00B H00D 0.9300 . ?
C00C C00E 1.389(17) . ?
C00C C00G 1.336(17) . ?
C00D H00E 0.9300 . ?
C00E H00F 0.9300 . ?
C00E C00H 1.370(16) . ?
C00F C00H 1.35(2) . ?
C00F C00I 1.36(2) . ?
C00F C00J 1.530(19) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.397(18) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00J 1.25(3) 2_655 ?
C00K C00K 1.44(2) 2_556 ?
C00K H00J 0.9700 . ?
C00K H00K 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Cd01 O002 177.0(4) . 2_656 ?
O002 Cd01 N003 87.8(3) 2_656 . ?
O002 Cd01 N003 90.2(3) 2_656 2_656 ?
O002 Cd01 N003 90.2(3) . . ?
O002 Cd01 N003 87.8(3) . 2_656 ?
O002 Cd01 N004 94.6(3) 2_656 3 ?
O002 Cd01 N004 87.8(3) 2_656 4_556 ?
O002 Cd01 N004 94.6(3) . 4_556 ?
O002 Cd01 N004 87.8(3) . 3 ?
N003 Cd01 N003 93.8(4) . 2_656 ?
N003 Cd01 N004 95.0(3) 2_656 3 ?
N003 Cd01 N004 171.0(3) 2_656 4_556 ?
N003 Cd01 N004 95.0(3) . 4_556 ?
N003 Cd01 N004 171.0(3) . 3 ?
N004 Cd01 N004 76.4(4) 3 4_556 ?
C007 O002 Cd01 126.9(7) . . ?
C00A N003 Cd01 120.9(6) . . ?
C00A N003 C00D 116.9(8) . . ?
C00D N003 Cd01 122.3(6) . . ?
H00A C009 H00B 107.2 . . ?
N004 C009 H00A 107.9 . . ?
N004 C009 H00B 107.9 . . ?
N004 C009 C006 117.4(8) . . ?
C006 C009 H00A 107.9 . . ?
C006 C009 H00B 107.9 . . ?
Cd01 N004 H004 107.7 3_445 . ?
C009 N004 Cd01 115.4(6) . 3_445 ?
C009 N004 H004 107.7 . . ?
C009 N004 C00K 113.2(9) . . ?
C00K N004 Cd01 104.7(6) . 3_445 ?
C00K N004 H004 107.7 . . ?
C008 C006 C009 122.2(9) . . ?
C00B C006 C009 120.9(9) . . ?
C00B C006 C008 116.9(9) . . ?
O002 C007 C00C 115.9(10) . . ?
O005 C007 O002 124.3(10) . . ?
O005 C007 C00C 119.8(10) . . ?
C006 C008 H008 119.4 . . ?
C006 C008 C00D 121.2(9) . . ?
C00D C008 H008 119.4 . . ?
N003 C00A H00C 117.8 . . ?
N003 C00A C00B 124.4(9) . . ?
C00B C00A H00C 117.8 . . ?
C006 C00B C00A 119.0(9) . . ?
C006 C00B H00D 120.5 . . ?
C00A C00B H00D 120.5 . . ?
C00E C00C C007 119.6(11) . . ?
C00G C00C C007 123.2(11) . . ?
C00G C00C C00E 117.2(11) . . ?
N003 C00D C008 121.6(9) . . ?
N003 C00D H00E 119.2 . . ?
C008 C00D H00E 119.2 . . ?
C00C C00E H00F 119.4 . . ?
C00H C00E C00C 121.3(14) . . ?
C00H C00E H00F 119.4 . . ?
C00H C00F C00I 117.8(12) . . ?
C00H C00F C00J 117.0(14) . . ?
C00I C00F C00J 125.2(15) . . ?
C00C C00G H00G 119.4 . . ?
C00C C00G C00I 121.3(14) . . ?
C00I C00G H00G 119.4 . . ?
C00E C00H H00H 119.4 . . ?
C00F C00H C00E 121.3(15) . . ?
C00F C00H H00H 119.4 . . ?
C00F C00I C00G 121.1(14) . . ?
C00F C00I H00I 119.5 . . ?
C00G C00I H00I 119.5 . . ?
C00J C00J C00F 121(3) 2_655 . ?
N004 C00K H00J 109.3 . . ?
N004 C00K H00K 109.3 . . ?
C00K C00K N004 111.5(10) 2_556 . ?
C00K C00K H00J 109.3 2_556 . ?
C00K C00K H00K 109.3 2_556 . ?
H00J C00K H00K 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd01 O002 C007 O005 -11.8(18) . . . . ?
Cd01 O002 C007 C00C 169.0(7) . . . . ?
Cd01 N003 C00A C00B 179.2(9) . . . . ?
Cd01 N003 C00D C008 -179.8(8) . . . . ?
Cd01 N004 C00K C00K 46.1(14) 3_445 . . 2_556 ?
O002 C007 C00C C00E 167.8(11) . . . . ?
O002 C007 C00C C00G -11.4(19) . . . . ?
O005 C007 C00C C00E -11.3(19) . . . . ?
O005 C007 C00C C00G 169.4(15) . . . . ?
N003 C00A C00B C006 1.2(18) . . . . ?
C009 N004 C00K C00K 172.7(12) . . . 2_556 ?
C009 C006 C008 C00D 177.9(11) . . . . ?
C009 C006 C00B C00A -178.4(10) . . . . ?
N004 C009 C006 C008 41.8(16) . . . . ?
N004 C009 C006 C00B -139.5(11) . . . . ?
C006 C009 N004 Cd01 -171.6(8) . . . 3_445 ?
C006 C009 N004 C00K 67.8(13) . . . . ?
C006 C008 C00D N003 -0.2(18) . . . . ?
C007 C00C C00E C00H 177.8(12) . . . . ?
C007 C00C C00G C00I -179.2(15) . . . . ?
C008 C006 C00B C00A 0.3(16) . . . . ?
C00A N003 C00D C008 1.6(16) . . . . ?
C00B C006 C008 C00D -0.8(17) . . . . ?
C00C C00E C00H C00F 3(2) . . . . ?
C00C C00G C00I C00F 0(3) . . . . ?
C00D N003 C00A C00B -2.2(17) . . . . ?
C00E C00C C00G C00I 2(2) . . . . ?
C00G C00C C00E C00H -3(2) . . . . ?
C00H C00F C00I C00G 0(3) . . . . ?
C00H C00F C00J C00J 150.9(11) . . . 2_655 ?
C00I C00F C00H C00E -1(3) . . . . ?
C00I C00F C00J C00J -31(2) . . . 2_655 ?
C00J C00F C00H C00E 177.1(14) . . . . ?
C00J C00F C00I C00G -178.2(16) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.320 -0.180 0.000 407 45 ' '
2 0.366 0.134 0.500 406 45 ' '

_platon_squeeze_void_probe_radius 1.20
_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_platon
_database_code_depnum_ccdc_archive 'CCDC 2051853'
loop_
_audit_author_name
_audit_author_address
'tang jianping'
;Fuzhou University
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cd N4 O4, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C31.50 H31.50 Cd N4.50 O4.50'
_chemical_formula_weight         657.51
_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      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                   9.045(4)
_cell_length_b                   13.372(6)
_cell_length_c                   13.841(7)
_cell_angle_alpha                87.814(12)
_cell_angle_beta                 85.762(10)
_cell_angle_gamma                84.392(10)
_cell_volume                     1660.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3875
_cell_measurement_theta_min      3.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11602
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                4835
_reflns_number_total             6545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.120
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.070
_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)+(0.0957P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1839
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-O7
 1.2 with sigma of 0.02
 N5-O7 = C31-C32 = C32-C33 = C33-C31
 2.3 with sigma of 0.02
 C31-C32 = C31-C33 = C32-C33 = N5-O7
 2.3 with sigma of 0.02
 C31-N5 = C32-N5 = C33-N5
 1.5 with sigma of 0.02
 O7-C33
 1.2 with sigma of 0.02
 C32-N5
 1.5 with sigma of 0.02
3. Restrained planarity
 C31, C32, C33, O7, N5
 with sigma of 0.1
4. Rigid bond restraints
 O2, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C26, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: O7(0.5) N5(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C33(0.5)
 H33(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
7.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C33(H33)
7.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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 0.36456(4) 0.06602(3) 0.75173(3) 0.04262(18) Uani 1 1 d . . . . .
C1 C 0.1068(8) 0.2327(5) 0.7954(5) 0.0641(18) Uani 1 1 d . . . . .
H1A H 0.0276 0.2684 0.8353 0.077 Uiso 1 1 calc R U . . .
H1B H 0.1586 0.2822 0.7567 0.077 Uiso 1 1 calc R U . . .
C2 C 0.0414(6) 0.1670(6) 0.7306(4) 0.0610(18) Uani 1 1 d . . . . .
H2A H -0.0360 0.2063 0.6969 0.073 Uiso 1 1 calc R U . . .
H2B H -0.0046 0.1148 0.7691 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1639(8) 0.1822(6) 0.5695(5) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.1989 0.2459 0.5839 0.082 Uiso 1 1 calc R U . . .
H3B H 0.0662 0.1959 0.5448 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2700(7) 0.1305(5) 0.4929(4) 0.0520(14) Uani 1 1 d . . . . .
C5 C 0.4172(8) 0.1479(5) 0.4829(5) 0.0589(16) Uani 1 1 d . . . . .
H5 H 0.4523 0.1946 0.5215 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5132(7) 0.0970(5) 0.4163(4) 0.0535(15) Uani 1 1 d . . . . .
H6 H 0.6121 0.1113 0.4097 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3261(7) 0.0106(6) 0.3688(5) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.2937 -0.0371 0.3301 0.082 Uiso 1 1 calc R U . . .
C8 C 0.2249(7) 0.0618(6) 0.4330(5) 0.0667(19) Uani 1 1 d . . . . .
H8 H 0.1252 0.0496 0.4356 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1348(6) 0.1347(5) 0.9461(4) 0.0540(15) Uani 1 1 d . . . . .
H9A H 0.0708 0.0855 0.9276 0.065 Uiso 1 1 calc R U . . .
H9B H 0.0725 0.1883 0.9785 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2433(6) 0.0859(4) 1.0146(4) 0.0443(13) Uani 1 1 d . . . . .
C11 C 0.3291(7) 0.1425(5) 1.0645(4) 0.0529(15) Uani 1 1 d . . . . .
H11 H 0.3189 0.2122 1.0564 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4293(7) 0.0980(5) 1.1260(4) 0.0499(14) Uani 1 1 d . . . . .
H12 H 0.4847 0.1386 1.1593 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3678(7) -0.0575(5) 1.0915(4) 0.0516(14) Uani 1 1 d . . . . .
H13 H 0.3808 -0.1270 1.1003 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2635(7) -0.0169(5) 1.0288(4) 0.0504(14) Uani 1 1 d . . . . .
H14 H 0.2079 -0.0585 0.9968 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1521(6) -0.1159(5) 0.7558(5) 0.0515(14) Uani 1 1 d . U . . .
C16 C 0.1074(6) -0.2110(4) 0.8118(5) 0.0498(14) Uani 1 1 d . . . . .
C17 C 0.1914(7) -0.2575(4) 0.8859(5) 0.0524(15) Uani 1 1 d . . . . .
H17 H 0.2782 -0.2315 0.9009 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1462(7) -0.3404(5) 0.9357(5) 0.0581(16) Uani 1 1 d . . . . .
H18 H 0.2042 -0.3709 0.9834 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0235(7) -0.2503(5) 0.7897(5) 0.0580(16) Uani 1 1 d . . . . .
H19 H -0.0795 -0.2219 0.7401 0.070 Uiso 1 1 calc R U . . .
C20 C -0.0672(7) -0.3338(5) 0.8445(6) 0.0654(18) Uani 1 1 d . . . . .
H20 H -0.1556 -0.3593 0.8318 0.078 Uiso 1 1 calc R U . . .
C21 C 0.0157(7) -0.3802(5) 0.9169(6) 0.0625(18) Uani 1 1 d . . . . .
C22 C -0.0366(8) -0.4704(5) 0.9686(6) 0.073(2) Uani 1 1 d . . . . .
H22 H -0.1304 -0.4871 0.9557 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5401(7) 0.2645(4) 0.7466(5) 0.0537(15) Uani 1 1 d . . . . .
C24 C 0.6585(7) 0.3219(5) 0.6947(5) 0.0538(15) Uani 1 1 d . . . . .
C25 C 0.7081(8) 0.3031(6) 0.6022(5) 0.0672(18) Uani 1 1 d . . . . .
H25 H 0.6691 0.2522 0.5710 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8122(8) 0.3550(6) 0.5528(6) 0.072(2) Uani 1 1 d . U . . .
H26 H 0.8461 0.3390 0.4897 0.087 Uiso 1 1 calc R U . . .
C27 C 0.7264(8) 0.3937(6) 0.7415(6) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.6984 0.4064 0.8062 0.088 Uiso 1 1 calc R U . . .
C28 C 0.8355(9) 0.4465(6) 0.6925(7) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.8853 0.4902 0.7262 0.102 Uiso 1 1 calc R U . . .
C29 C 0.8690(8) 0.4355(6) 0.5999(6) 0.077(2) Uani 1 1 d . U . . .
C30 C 0.9756(9) 0.5014(7) 0.5477(6) 0.096(3) Uani 1 1 d . . . . .
H30 H 1.0124 0.5491 0.5843 0.115 Uiso 1 1 calc R U . . .
N1 N 0.2124(5) 0.1758(4) 0.8590(3) 0.0452(11) Uani 1 1 d . . . . .
H1 H 0.2767 0.2240 0.8809 0.054 Uiso 1 1 calc R U . . .
N2 N 0.1524(5) 0.1198(4) 0.6586(3) 0.0487(12) Uani 1 1 d . . . . .
H2 H 0.1126 0.0581 0.6405 0.058 Uiso 1 1 calc R U . . .
N3 N 0.4701(5) 0.0280(4) 0.3608(3) 0.0463(11) Uani 1 1 d . . . . .
N4 N 0.4508(5) -0.0016(4) 1.1399(3) 0.0469(11) Uani 1 1 d . . . . .
O1 O 0.2492(5) -0.0722(3) 0.7979(3) 0.0605(12) Uani 1 1 d . . . . .
O2 O 0.0983(6) -0.0907(4) 0.6798(4) 0.0835(16) Uani 1 1 d . U . . .
O3 O 0.4960(5) 0.1963(3) 0.7020(3) 0.0648(12) Uani 1 1 d . . . . .
O4 O 0.4893(6) 0.2887(4) 0.8291(4) 0.0730(14) Uani 1 1 d . . . . .
O7 O 0.5604(12) -0.3779(9) 0.8491(8) 0.093(3) Uani 0.5 1 d D U P . .
N5 N 0.4204(13) -0.4271(8) 0.7289(8) 0.085(4) Uani 0.5 1 d D . P . .
C31 C 0.3152(15) -0.4817(11) 0.7039(10) 0.077(4) Uani 0.5 1 d D U P . .
H31A H 0.3105 -0.5395 0.7471 0.115 Uiso 0.5 1 calc R U P . .
H31B H 0.3382 -0.5033 0.6387 0.115 Uiso 0.5 1 calc R U P . .
H31C H 0.2208 -0.4419 0.7079 0.115 Uiso 0.5 1 calc R U P . .
C33 C 0.4690(13) -0.4300(9) 0.8198(9) 0.079(4) Uani 0.5 1 d D U P . .
H33 H 0.4292 -0.4758 0.8642 0.095 Uiso 0.5 1 calc R U P . .
C32 C 0.4851(19) -0.3610(12) 0.6649(10) 0.096(5) Uani 0.5 1 d D U P . .
H32A H 0.4986 -0.3892 0.6018 0.144 Uiso 0.5 1 calc R U P . .
H32B H 0.5801 -0.3483 0.6860 0.144 Uiso 0.5 1 calc R U P . .
H32C H 0.4220 -0.2990 0.6620 0.144 Uiso 0.5 1 calc R U P . .


_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 N1 2.392(4) . ?
Cd1 N2 2.427(5) . ?
Cd1 N3 2.383(5) 2_656 ?
Cd1 N4 2.402(5) 2_657 ?
Cd1 O1 2.258(4) . ?
Cd1 O3 2.262(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.472(9) . ?
C1 N1 1.482(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N2 1.475(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(9) . ?
C3 N2 1.464(8) . ?
C4 C5 1.370(9) . ?
C4 C8 1.372(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(9) . ?
C6 H6 0.9300 . ?
C6 N3 1.327(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(9) . ?
C7 N3 1.341(7) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.501(8) . ?
C9 N1 1.465(7) . ?
C10 C11 1.374(8) . ?
C10 C14 1.377(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(8) . ?
C12 H12 0.9300 . ?
C12 N4 1.336(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(8) . ?
C13 N4 1.340(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.535(8) . ?
C15 O1 1.286(7) . ?
C15 O2 1.215(8) . ?
C16 C17 1.412(9) . ?
C16 C19 1.400(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(8) . ?
C18 H18 0.9300 . ?
C18 C21 1.387(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(10) . ?
C21 C22 1.478(9) . ?
C22 C22 1.323(15) 2_547 ?
C22 H22 0.9300 . ?
C23 C24 1.503(8) . ?
C23 O3 1.234(7) . ?
C23 O4 1.241(7) . ?
C24 C25 1.350(9) . ?
C24 C27 1.393(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(9) . ?
C26 H26 0.9300 . ?
C26 C29 1.435(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.306(11) . ?
C29 C30 1.497(10) . ?
C30 C30 1.362(17) 2_766 ?
C30 H30 0.9300 . ?
N1 H1 0.9800 . ?
N2 H2 0.9800 . ?
N3 Cd1 2.383(5) 2_656 ?
N4 Cd1 2.402(5) 2_657 ?
O7 C33 1.231(11) . ?
N5 C31 1.328(12) . ?
N5 C33 1.360(12) . ?
N5 C32 1.369(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
N1 Cd1 N2 77.07(16) . . ?
N1 Cd1 N4 99.15(16) . 2_657 ?
N3 Cd1 N1 173.83(15) 2_656 . ?
N3 Cd1 N2 103.27(17) 2_656 . ?
N3 Cd1 N4 81.30(16) 2_656 2_657 ?
N4 Cd1 N2 171.69(15) 2_657 . ?
O1 Cd1 N1 95.06(17) . . ?
O1 Cd1 N2 87.49(17) . . ?
O1 Cd1 N3 91.11(17) . 2_656 ?
O1 Cd1 N4 85.47(17) . 2_657 ?
O1 Cd1 O3 175.54(16) . . ?
O3 Cd1 N1 88.99(17) . . ?
O3 Cd1 N2 95.26(18) . . ?
O3 Cd1 N3 84.84(17) . 2_656 ?
O3 Cd1 N4 92.06(18) . 2_657 ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 N1 112.4(5) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 N2 112.7(5) . . ?
H2A C2 H2B 107.8 . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.3(5) . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 C8 116.9(6) . . ?
C8 C4 C3 121.9(6) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 118.8 . . ?
N3 C6 C5 122.4(6) . . ?
N3 C6 H6 118.8 . . ?
C8 C7 H7 119.2 . . ?
N3 C7 H7 119.2 . . ?
N3 C7 C8 121.6(6) . . ?
C4 C8 C7 120.6(6) . . ?
C4 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.1(5) . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 C14 117.1(5) . . ?
C14 C10 C9 121.9(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 118.7 . . ?
N4 C12 C11 122.6(6) . . ?
N4 C12 H12 118.7 . . ?
C14 C13 H13 118.3 . . ?
N4 C13 H13 118.3 . . ?
N4 C13 C14 123.3(6) . . ?
C10 C14 C13 119.1(6) . . ?
C10 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
O1 C15 C16 112.6(5) . . ?
O2 C15 C16 120.1(5) . . ?
O2 C15 O1 127.3(6) . . ?
C17 C16 C15 122.1(5) . . ?
C19 C16 C15 118.3(6) . . ?
C19 C16 C17 119.5(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C21 121.5(7) . . ?
C21 C18 H18 119.3 . . ?
C16 C19 H19 121.1 . . ?
C20 C19 C16 117.8(7) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.8(6) . . ?
C21 C20 H20 118.6 . . ?
C18 C21 C20 117.8(6) . . ?
C18 C21 C22 123.2(7) . . ?
C20 C21 C22 119.0(6) . . ?
C21 C22 H22 116.7 . . ?
C22 C22 C21 126.6(9) 2_547 . ?
C22 C22 H22 116.7 2_547 . ?
O3 C23 C24 116.6(6) . . ?
O3 C23 O4 123.7(6) . . ?
O4 C23 C24 119.7(6) . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 C27 117.2(6) . . ?
C27 C24 C23 121.3(6) . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.8(7) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C29 118.5(7) . . ?
C29 C26 H26 120.7 . . ?
C24 C27 H27 119.7 . . ?
C28 C27 C24 120.7(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(8) . . ?
C29 C28 H28 119.6 . . ?
C26 C29 C30 121.7(8) . . ?
C28 C29 C26 118.9(7) . . ?
C28 C29 C30 119.2(8) . . ?
C29 C30 H30 116.6 . . ?
C30 C30 C29 126.8(11) 2_766 . ?
C30 C30 H30 116.6 2_766 . ?
Cd1 N1 H1 106.8 . . ?
C1 N1 Cd1 104.1(3) . . ?
C1 N1 H1 106.8 . . ?
C9 N1 Cd1 120.1(4) . . ?
C9 N1 C1 111.5(5) . . ?
C9 N1 H1 106.8 . . ?
Cd1 N2 H2 105.9 . . ?
C2 N2 Cd1 103.9(3) . . ?
C2 N2 H2 105.9 . . ?
C3 N2 Cd1 122.9(4) . . ?
C3 N2 C2 111.2(5) . . ?
C3 N2 H2 105.9 . . ?
C6 N3 Cd1 123.3(4) . 2_656 ?
C6 N3 C7 118.0(5) . . ?
C7 N3 Cd1 118.6(4) . 2_656 ?
C12 N4 Cd1 117.7(4) . 2_657 ?
C12 N4 C13 116.9(5) . . ?
C13 N4 Cd1 125.4(4) . 2_657 ?
C15 O1 Cd1 130.2(4) . . ?
C23 O3 Cd1 131.9(4) . . ?
C31 N5 C33 123.1(10) . . ?
C31 N5 C32 121.9(10) . . ?
C33 N5 C32 115.0(10) . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C33 N5 126.5(11) . . ?
O7 C33 H33 116.7 . . ?
N5 C33 H33 116.7 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C1 C2 N2 Cd1 43.6(6) . . . . ?
C1 C2 N2 C3 -90.5(7) . . . . ?
C2 C1 N1 Cd1 46.5(6) . . . . ?
C2 C1 N1 C9 -84.4(6) . . . . ?
C3 C4 C5 C6 176.9(6) . . . . ?
C3 C4 C8 C7 -175.3(6) . . . . ?
C4 C3 N2 Cd1 60.1(8) . . . . ?
C4 C3 N2 C2 -176.1(6) . . . . ?
C4 C5 C6 N3 -1.6(10) . . . . ?
C5 C4 C8 C7 2.5(10) . . . . ?
C5 C6 N3 Cd1 -177.8(5) . . . 2_656 ?
C5 C6 N3 C7 2.2(9) . . . . ?
C8 C4 C5 C6 -0.8(10) . . . . ?
C8 C7 N3 Cd1 179.5(6) . . . 2_656 ?
C8 C7 N3 C6 -0.5(10) . . . . ?
C9 C10 C11 C12 -179.2(5) . . . . ?
C9 C10 C14 C13 178.6(5) . . . . ?
C10 C9 N1 Cd1 63.5(6) . . . . ?
C10 C9 N1 C1 -174.5(5) . . . . ?
C10 C11 C12 N4 0.9(9) . . . . ?
C11 C10 C14 C13 -0.2(8) . . . . ?
C11 C12 N4 Cd1 178.8(5) . . . 2_657 ?
C11 C12 N4 C13 -0.7(9) . . . . ?
C14 C10 C11 C12 -0.4(8) . . . . ?
C14 C13 N4 Cd1 -179.3(4) . . . 2_657 ?
C14 C13 N4 C12 0.2(8) . . . . ?
C15 C16 C17 C18 178.3(6) . . . . ?
C15 C16 C19 C20 -176.8(6) . . . . ?
C16 C15 O1 Cd1 177.9(4) . . . . ?
C16 C17 C18 C21 -1.4(10) . . . . ?
C16 C19 C20 C21 -2.0(10) . . . . ?
C17 C16 C19 C20 1.5(9) . . . . ?
C17 C18 C21 C20 0.9(10) . . . . ?
C17 C18 C21 C22 179.5(6) . . . . ?
C18 C21 C22 C22 -6.5(15) . . . 2_547 ?
C19 C16 C17 C18 0.2(9) . . . . ?
C19 C20 C21 C18 0.9(11) . . . . ?
C19 C20 C21 C22 -177.8(7) . . . . ?
C20 C21 C22 C22 172.0(10) . . . 2_547 ?
C23 C24 C25 C26 178.5(7) . . . . ?
C23 C24 C27 C28 -179.8(7) . . . . ?
C24 C23 O3 Cd1 164.1(4) . . . . ?
C24 C25 C26 C29 -1.9(12) . . . . ?
C24 C27 C28 C29 5.1(13) . . . . ?
C25 C24 C27 C28 2.9(11) . . . . ?
C25 C26 C29 C28 9.9(12) . . . . ?
C25 C26 C29 C30 -175.4(8) . . . . ?
C26 C29 C30 C30 4.0(18) . . . 2_766 ?
C27 C24 C25 C26 -4.3(11) . . . . ?
C27 C28 C29 C26 -11.4(13) . . . . ?
C27 C28 C29 C30 173.7(8) . . . . ?
C28 C29 C30 C30 178.7(12) . . . 2_766 ?
N1 C1 C2 N2 -66.2(7) . . . . ?
N1 C9 C10 C11 70.4(7) . . . . ?
N1 C9 C10 C14 -108.4(6) . . . . ?
N2 C3 C4 C5 -93.6(8) . . . . ?
N2 C3 C4 C8 84.0(8) . . . . ?
N3 C7 C8 C4 -1.9(12) . . . . ?
N4 C13 C14 C10 0.3(9) . . . . ?
O1 C15 C16 C17 -15.2(8) . . . . ?
O1 C15 C16 C19 163.1(6) . . . . ?
O2 C15 C16 C17 163.8(6) . . . . ?
O2 C15 C16 C19 -18.0(9) . . . . ?
O2 C15 O1 Cd1 -0.9(11) . . . . ?
O3 C23 C24 C25 3.3(10) . . . . ?
O3 C23 C24 C27 -173.8(7) . . . . ?
O4 C23 C24 C25 -174.6(7) . . . . ?
O4 C23 C24 C27 8.2(10) . . . . ?
O4 C23 O3 Cd1 -18.0(10) . . . . ?
C31 N5 C33 O7 -176.1(11) . . . . ?
C32 N5 C33 O7 2.0(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
