# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1837617'
loop_
_audit_author_name
_audit_author_address
'Jing-Cao Dai'
;Huaqiao university
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 Cd N O6'
_chemical_formula_weight         465.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.209(2)
_cell_length_b                   33.209(2)
_cell_length_c                   8.3584(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7982.8(14)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1009
_cell_measurement_theta_min      3.0580
_cell_measurement_theta_max      22.8870

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.48737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            9016
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3297
_reflns_number_gt                2029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3297
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd Cd 0.03087(2) 0.11529(2) 0.59141(6) 0.0325(2) Uani 1 1 d . . . . .
N N 0.0551(2) 0.1586(2) -0.1763(7) 0.0431(18) Uani 1 1 d . . . . .
O1 O 0.0884(2) 0.17420(18) 0.4559(6) 0.0486(15) Uani 1 1 d . . . . .
O2 O 0.14830(18) 0.16137(18) 0.4636(6) 0.0468(15) Uani 1 1 d . . . . .
O3 O 0.1936(2) 0.33434(19) 0.1630(6) 0.0538(17) Uani 1 1 d . . . . .
O4 O 0.22756(19) 0.30287(18) 0.3047(6) 0.0445(15) Uani 1 1 d . . . . .
O5 O -0.02380(19) 0.05803(19) 0.7611(6) 0.0472(15) Uani 1 1 d . . . . .
O6 O -0.07524(18) -0.00455(17) 0.6279(5) 0.0380(14) Uani 1 1 d . . . . .
C1 C 0.1011(3) 0.2490(3) 0.2343(8) 0.0359(19) Uani 1 1 d . . . . .
H1A H 0.1021 0.2780 0.2086 0.043 Uiso 1 1 calc R U . . .
H1B H 0.0794 0.2345 0.3219 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1486(3) 0.2593(3) 0.2863(7) 0.0287(18) Uani 1 1 d . . . . .
C3 C 0.1612(3) 0.2332(3) 0.3703(7) 0.0305(18) Uani 1 1 d . . . . .
C4 C 0.2134(3) 0.2589(3) 0.3891(8) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.1304(3) 0.1859(3) 0.4359(8) 0.0324(19) Uani 1 1 d . . . . .
C6 C 0.1904(3) 0.3026(3) 0.2405(9) 0.037(2) Uani 1 1 d . . . . .
C7 C -0.0529(3) 0.0168(3) 0.7508(9) 0.041(2) Uani 1 1 d . . . . .
H7 H -0.0573 0.0019 0.8559 0.020(17) Uiso 1 1 d R . . . .
C9 C 0.0282(3) 0.1513(3) -0.0507(10) 0.060(3) Uani 1 1 d . . . . .
H9A H -0.0016 0.1255 -0.0519 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0417(3) 0.1798(3) 0.0822(9) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.0211 0.1728 0.1669 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0840(3) 0.2174(3) 0.0902(9) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.1120(3) 0.2251(4) -0.0384(11) 0.103(5) Uani 1 1 d . . . . .
H12A H 0.1421 0.2505 -0.0391 0.124 Uiso 1 1 calc R U . . .
C13 C 0.0959(4) 0.1954(4) -0.1677(10) 0.100(5) Uani 1 1 d . . . . .
H13A H 0.1157 0.2023 -0.2549 0.120 Uiso 1 1 calc R U . . .
C14 C 0.2293(3) 0.2711(3) 0.5610(9) 0.0344(19) Uani 1 1 d . . . . .
C15 C 0.2126(3) 0.2946(3) 0.6477(9) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.1910 0.3010 0.6014 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2276(3) 0.3094(3) 0.8052(9) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.2169 0.3263 0.8617 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2585(4) 0.2982(3) 0.8741(11) 0.069(3) Uani 1 1 d . . . . .
H17A H 0.2680 0.3065 0.9795 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2751(4) 0.2747(4) 0.7867(12) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.2963 0.2677 0.8331 0.090 Uiso 1 1 calc R U . . .
C19 C 0.2609(3) 0.2611(3) 0.6302(10) 0.056(3) Uani 1 1 d . . . . .
H19A H 0.2726 0.2454 0.5724 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2360(3) 0.2351(3) 0.2970(9) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.2279 0.2060 0.3472 0.088 Uiso 1 1 calc R U . . .
H20B H 0.2250 0.2296 0.1885 0.088 Uiso 1 1 calc R U . . .
H20C H 0.2692 0.2548 0.2978 0.088 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
Cd O1 2.240(5) . ?
Cd O2 2.268(5) 12_556 ?
Cd O6 2.279(5) 11_556 ?
Cd N 2.308(6) 1_556 ?
Cd O6 2.317(5) 3 ?
Cd O5 2.339(5) . ?
N C13 1.297(10) . ?
N C9 1.320(9) . ?
N Cd 2.308(6) 1_554 ?
O1 C5 1.260(9) . ?
O2 C5 1.246(8) . ?
O2 Cd 2.268(5) 11_556 ?
O3 C6 1.197(8) . ?
O4 C6 1.340(9) . ?
O4 C4 1.472(8) . ?
O5 C7 1.222(8) . ?
O6 C7 1.258(8) . ?
O6 Cd 2.279(5) 12_556 ?
O6 Cd 2.317(5) 2 ?
C1 C2 1.501(9) . ?
C1 C11 1.510(10) . ?
C2 C3 1.335(9) . ?
C2 C6 1.465(10) . ?
C3 C5 1.488(10) . ?
C3 C4 1.509(10) . ?
C4 C14 1.514(10) . ?
C4 C20 1.541(10) . ?
C9 C10 1.381(10) . ?
C10 C11 1.335(11) . ?
C11 C12 1.358(11) . ?
C12 C13 1.378(11) . ?
C14 C15 1.367(10) . ?
C14 C19 1.376(10) . ?
C15 C16 1.406(10) . ?
C16 C17 1.381(12) . ?
C17 C18 1.369(12) . ?
C18 C19 1.387(11) . ?

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 Cd O2 87.1(2) . 12_556 ?
O1 Cd O6 95.65(18) . 11_556 ?
O2 Cd O6 84.45(19) 12_556 11_556 ?
O1 Cd N 90.1(2) . 1_556 ?
O2 Cd N 88.7(2) 12_556 1_556 ?
O6 Cd N 170.8(2) 11_556 1_556 ?
O1 Cd O6 94.9(2) . 3 ?
O2 Cd O6 173.72(18) 12_556 3 ?
O6 Cd O6 89.4(2) 11_556 3 ?
N Cd O6 97.2(2) 1_556 3 ?
O1 Cd O5 172.98(19) . . ?
O2 Cd O5 95.2(2) 12_556 . ?
O6 Cd O5 91.19(18) 11_556 . ?
N Cd O5 83.3(2) 1_556 . ?
O6 Cd O5 83.54(19) 3 . ?
C13 N C9 114.9(7) . . ?
C13 N Cd 120.6(6) . 1_554 ?
C9 N Cd 124.2(6) . 1_554 ?
C5 O1 Cd 131.7(5) . . ?
C5 O2 Cd 125.3(5) . 11_556 ?
C6 O4 C4 110.4(6) . . ?
C7 O5 Cd 136.5(5) . . ?
C7 O6 Cd 124.0(5) . 12_556 ?
C7 O6 Cd 126.3(5) . 2 ?
Cd O6 Cd 109.67(19) 12_556 2 ?
C2 C1 C11 112.0(6) . . ?
C3 C2 C6 108.8(7) . . ?
C3 C2 C1 129.8(7) . . ?
C6 C2 C1 121.3(7) . . ?
C2 C3 C5 127.3(7) . . ?
C2 C3 C4 109.5(7) . . ?
C5 C3 C4 123.2(7) . . ?
O4 C4 C3 102.5(6) . . ?
O4 C4 C14 107.1(6) . . ?
C3 C4 C14 113.4(6) . . ?
O4 C4 C20 105.9(6) . . ?
C3 C4 C20 112.0(6) . . ?
C14 C4 C20 114.8(7) . . ?
O2 C5 O1 126.3(8) . . ?
O2 C5 C3 117.2(7) . . ?
O1 C5 C3 116.4(7) . . ?
O3 C6 O4 122.4(8) . . ?
O3 C6 C2 128.9(8) . . ?
O4 C6 C2 108.7(7) . . ?
O5 C7 O6 127.0(8) . . ?
N C9 C10 123.8(8) . . ?
C11 C10 C9 120.7(8) . . ?
C10 C11 C12 116.0(8) . . ?
C10 C11 C1 122.9(8) . . ?
C12 C11 C1 121.0(8) . . ?
C11 C12 C13 120.0(9) . . ?
N C13 C12 124.6(9) . . ?
C15 C14 C19 119.2(8) . . ?
C15 C14 C4 118.1(7) . . ?
C19 C14 C4 122.6(8) . . ?
C14 C15 C16 121.5(8) . . ?
C17 C16 C15 118.5(9) . . ?
C18 C17 C16 119.7(9) . . ?
C17 C18 C19 121.3(9) . . ?
C14 C19 C18 119.7(9) . . ?

_refine_diff_density_max         0.983
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.131

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_fulg1
_database_code_depnum_ccdc_archive 'CCDC 2296151'
loop_
_audit_author_name
_audit_author_address
'Jing-cao Dai'
;Huaqiao university
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 N O4'
_chemical_formula_weight         337.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

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'

_cell_length_a                   12.5813(12)
_cell_length_b                   9.8659(12)
_cell_length_c                   14.7378(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1829.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1420
_cell_measurement_theta_min      4.2510
_cell_measurement_theta_max      23.2560

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.659
_exptl_crystal_size_mid          0.503
_exptl_crystal_size_min          0.378
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.76007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_reflns_number            4772
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.823
_reflns_number_total             2719
_reflns_number_gt                1877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_max     0.683
_reflns_Friedel_fraction_full    0.664

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXTL-2014
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL-2014
_computing_publication_material  SHELXTL-2014

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2719
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N N 0.7035(4) 0.3823(5) 1.0687(3) 0.0590(12) Uani 1 1 d . . . . .
O1 O 0.7147(3) -0.0097(4) 0.7772(2) 0.0590(10) Uani 1 1 d . . . . .
O2 O 0.6460(3) 0.0353(4) 0.6428(2) 0.0653(12) Uani 1 1 d . . . . .
O3 O 0.4627(4) -0.1406(5) 0.7620(3) 0.1023(17) Uani 1 1 d . . . . .
O4 O 0.3532(3) -0.0830(4) 0.8704(3) 0.0785(13) Uani 1 1 d . . . . .
C1 C 0.5161(3) 0.0797(5) 0.9387(3) 0.0388(11) Uani 1 1 d . . . . .
H1A H 0.4776 0.0254 0.9784 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5057(3) 0.0509(5) 0.8515(3) 0.0344(11) Uani 1 1 d . . . . .
C3 C 0.5582(3) 0.1204(5) 0.7723(3) 0.0352(10) Uani 1 1 d . . . . .
C4 C 0.5265(4) 0.2423(6) 0.7438(3) 0.0466(12) Uani 1 1 d . . . . .
C5 C 0.6473(4) 0.0428(5) 0.7306(3) 0.0400(11) Uani 1 1 d . . . . .
C6 C 0.4390(4) -0.0664(6) 0.8231(3) 0.0498(14) Uani 1 1 d . . . . .
C7 C 0.2799(6) -0.1908(8) 0.8432(5) 0.101(3) Uani 1 1 d . . . . .
H7A H 0.2651 -0.1847 0.7787 0.121 Uiso 1 1 calc R U . . .
H7B H 0.3111 -0.2788 0.8555 0.121 Uiso 1 1 calc R U . . .
C8 C 0.1821(7) -0.1744(12) 0.8948(10) 0.192(6) Uani 1 1 d . . . . .
H8A H 0.1327 -0.2442 0.8780 0.287 Uiso 1 1 calc R U . . .
H8B H 0.1974 -0.1810 0.9585 0.287 Uiso 1 1 calc R U . . .
H8C H 0.1517 -0.0873 0.8820 0.287 Uiso 1 1 calc R U . . .
C9 C 0.6156(5) 0.3322(6) 1.1059(3) 0.0654(17) Uani 1 1 d . . . . .
H9A H 0.5952 0.3644 1.1626 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5538(4) 0.2357(6) 1.0653(3) 0.0552(14) Uani 1 1 d . . . . .
H10A H 0.4935 0.2034 1.0948 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5805(3) 0.1860(5) 0.9808(3) 0.0370(11) Uani 1 1 d . . . . .
C12 C 0.6719(3) 0.2374(6) 0.9427(3) 0.0534(14) Uani 1 1 d . . . . .
H12A H 0.6948 0.2065 0.8863 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7294(4) 0.3348(6) 0.9882(3) 0.0610(16) Uani 1 1 d . . . . .
H13A H 0.7901 0.3691 0.9605 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5802(4) 0.3149(6) 0.6666(4) 0.0576(14) Uani 1 1 d . . . . .
C15 C 0.6794(6) 0.3641(8) 0.6732(5) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.7161 0.3506 0.7273 0.110 Uiso 1 1 calc R U . . .
C16 C 0.7298(7) 0.4332(10) 0.6047(7) 0.122(3) Uani 1 1 d . . . . .
H16A H 0.7990 0.4645 0.6117 0.147 Uiso 1 1 calc R U . . .
C17 C 0.6750(9) 0.4545(10) 0.5262(7) 0.129(3) Uani 1 1 d . . . . .
H17A H 0.7068 0.5018 0.4789 0.154 Uiso 1 1 calc R U . . .
C18 C 0.5753(8) 0.4075(10) 0.5167(6) 0.121(3) Uani 1 1 d . . . . .
H18A H 0.5384 0.4226 0.4630 0.145 Uiso 1 1 calc R U . . .
C19 C 0.5271(6) 0.3366(8) 0.5869(5) 0.095(2) Uani 1 1 d . . . . .
H19A H 0.4584 0.3036 0.5797 0.114 Uiso 1 1 calc R U . . .
C20 C 0.4392(4) 0.3224(6) 0.7881(4) 0.0751(18) Uani 1 1 d . . . . .
H20A H 0.4299 0.4067 0.7565 0.113 Uiso 1 1 calc R U . . .
H20B H 0.3742 0.2715 0.7860 0.113 Uiso 1 1 calc R U . . .
H20C H 0.4576 0.3402 0.8502 0.113 Uiso 1 1 calc R U . . .
H02 H 0.6978 -0.0122 0.6222 0.113 Uiso 1 1 d 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
N C13 1.316(7) . ?
N C9 1.329(7) . ?
O1 C5 1.208(5) . ?
O2 C5 1.296(5) . ?
O3 C6 1.198(6) . ?
O4 C6 1.295(6) . ?
O4 C7 1.463(7) . ?
C1 C2 1.323(6) . ?
C1 C11 1.462(6) . ?
C2 C6 1.489(7) . ?
C2 C3 1.507(6) . ?
C3 C4 1.335(6) . ?
C3 C5 1.490(6) . ?
C4 C20 1.502(7) . ?
C4 C14 1.506(7) . ?
C7 C8 1.455(10) . ?
C9 C10 1.368(7) . ?
C10 C11 1.380(6) . ?
C11 C12 1.378(6) . ?
C12 C13 1.377(7) . ?
C14 C15 1.343(9) . ?
C14 C19 1.368(9) . ?
C15 C16 1.373(10) . ?
C16 C17 1.363(12) . ?
C17 C18 1.345(12) . ?
C18 C19 1.388(10) . ?

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
C13 N C9 116.4(5) . . ?
C6 O4 C7 118.1(5) . . ?
C2 C1 C11 128.4(4) . . ?
C1 C2 C6 119.7(4) . . ?
C1 C2 C3 127.7(4) . . ?
C6 C2 C3 112.6(4) . . ?
C4 C3 C5 123.9(4) . . ?
C4 C3 C2 121.5(4) . . ?
C5 C3 C2 114.5(4) . . ?
C3 C4 C20 123.8(4) . . ?
C3 C4 C14 122.2(4) . . ?
C20 C4 C14 114.0(5) . . ?
O1 C5 O2 123.5(4) . . ?
O1 C5 C3 120.9(4) . . ?
O2 C5 C3 115.6(4) . . ?
O3 C6 O4 122.3(5) . . ?
O3 C6 C2 123.0(5) . . ?
O4 C6 C2 114.7(4) . . ?
C8 C7 O4 108.0(6) . . ?
N C9 C10 123.5(5) . . ?
C9 C10 C11 120.3(5) . . ?
C12 C11 C10 116.1(4) . . ?
C12 C11 C1 123.6(4) . . ?
C10 C11 C1 120.2(4) . . ?
C11 C12 C13 119.8(4) . . ?
N C13 C12 123.9(5) . . ?
C15 C14 C19 117.4(6) . . ?
C15 C14 C4 122.3(5) . . ?
C19 C14 C4 120.3(5) . . ?
C14 C15 C16 123.7(7) . . ?
C17 C16 C15 117.9(8) . . ?
C18 C17 C16 120.4(8) . . ?
C17 C18 C19 120.2(8) . . ?
C14 C19 C18 120.3(7) . . ?

_refine_diff_density_max         0.202
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.038

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_fulg2
_database_code_depnum_ccdc_archive 'CCDC 2296035'
loop_
_audit_author_name
_audit_author_address
'Jing-Cao Dai'
;Huaqiao university
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 N O4'
_chemical_formula_weight         399.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1979(7)
_cell_length_b                   22.8193(8)
_cell_length_c                   11.8386(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.545(4)
_cell_angle_gamma                90
_cell_volume                     4301.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4034
_cell_measurement_theta_min      3.8750
_cell_measurement_theta_max      26.7180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.64526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            18918
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.501
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             7548
_reflns_number_gt                4710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+0.5472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7548
_refine_ls_number_parameters     542
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.2276(2) 0.65338(14) 0.0805(3) 0.0879(9) Uani 1 1 d . . . . .
N2 N -0.27052(17) 0.41567(16) -0.0429(3) 0.0893(9) Uani 1 1 d . . . . .
O1 O -0.60531(13) 0.57957(11) 0.29766(19) 0.0848(7) Uani 1 1 d . . . . .
O2 O -0.58646(13) 0.63221(12) 0.1486(2) 0.1083(9) Uani 1 1 d . . . . .
O3 O -0.52240(18) 0.78497(11) 0.3649(3) 0.1183(10) Uani 1 1 d . . . . .
O4 O -0.55920(16) 0.70104(10) 0.4322(2) 0.0956(8) Uani 1 1 d . . . . .
O5 O 0.13728(12) 0.31706(9) 0.14962(16) 0.0679(6) Uani 1 1 d . . . . .
O6 O 0.10508(11) 0.38810(8) 0.02122(14) 0.0602(5) Uani 1 1 d . . . . .
O7 O 0.10418(12) 0.53320(8) 0.26909(18) 0.0730(6) Uani 1 1 d . . . . .
O8 O 0.17186(11) 0.45105(8) 0.24911(17) 0.0682(6) Uani 1 1 d . . . . .
C1 C -0.40884(16) 0.72526(12) 0.2583(2) 0.0528(7) Uani 1 1 d . . . . .
H1A H -0.4085 0.7658 0.2662 0.063 Uiso 1 1 calc R U . . .
C2 C -0.46449(15) 0.69626(11) 0.3062(2) 0.0458(6) Uani 1 1 d . . . . .
C3 C -0.47629(15) 0.63189(11) 0.30316(19) 0.0447(6) Uani 1 1 d . . . . .
C4 C -0.41621(14) 0.59191(11) 0.34000(18) 0.0403(6) Uani 1 1 d . . . . .
C5 C -0.56319(17) 0.61112(13) 0.2516(2) 0.0582(7) Uani 1 1 d . . . . .
C6 C -0.51826(18) 0.73293(14) 0.3685(3) 0.0646(8) Uani 1 1 d . . . . .
C7 C -0.6160(3) 0.7315(2) 0.4967(5) 0.1380(18) Uani 1 1 d . U . . .
H7A H -0.6146 0.7127 0.5705 0.166 Uiso 1 1 calc R U . . .
H7B H -0.5987 0.7720 0.5100 0.166 Uiso 1 1 calc R U . . .
C8 C -0.6975(4) 0.7290(4) 0.4315(7) 0.239(4) Uani 1 1 d . U . . .
H8A H -0.7357 0.7487 0.4720 0.359 Uiso 1 1 calc R U . . .
H8B H -0.6984 0.7479 0.3588 0.359 Uiso 1 1 calc R U . . .
H8C H -0.7142 0.6888 0.4191 0.359 Uiso 1 1 calc R U . . .
C9 C -0.3090(3) 0.64061(17) 0.0489(3) 0.0882(11) Uani 1 1 d . . . . .
H9A H -0.3248 0.6154 -0.0129 0.106 Uiso 1 1 calc R U . . .
C10 C -0.3705(2) 0.66260(15) 0.1027(2) 0.0704(9) Uani 1 1 d . . . . .
H10A H -0.4265 0.6523 0.0781 0.085 Uiso 1 1 calc R U . . .
C11 C -0.34763(17) 0.70037(12) 0.1940(2) 0.0525(7) Uani 1 1 d . . . . .
C12 C -0.26402(19) 0.71494(13) 0.2251(3) 0.0686(8) Uani 1 1 d . . . . .
H12A H -0.2466 0.7413 0.2846 0.082 Uiso 1 1 calc R U . . .
C13 C -0.2069(2) 0.69017(16) 0.1673(3) 0.0828(10) Uani 1 1 d . . . . .
H13A H -0.1505 0.6997 0.1904 0.099 Uiso 1 1 calc R U . . .
C14 C -0.32991(15) 0.60754(11) 0.39773(19) 0.0450(6) Uani 1 1 d . . . . .
C15 C -0.3140(2) 0.64810(13) 0.4862(2) 0.0686(8) Uani 1 1 d . . . . .
H15A H -0.3585 0.6662 0.5122 0.082 Uiso 1 1 calc R U . . .
C16 C -0.2322(3) 0.66182(16) 0.5359(3) 0.0973(13) Uani 1 1 d . . . . .
H16A H -0.2220 0.6887 0.5959 0.117 Uiso 1 1 calc R U . . .
C17 C -0.1668(2) 0.63614(17) 0.4976(4) 0.0987(13) Uani 1 1 d . . . . .
H17A H -0.1120 0.6463 0.5303 0.118 Uiso 1 1 calc R U . . .
C18 C -0.18068(19) 0.59565(15) 0.4117(3) 0.0794(10) Uani 1 1 d . . . . .
H18A H -0.1356 0.5783 0.3858 0.095 Uiso 1 1 calc R U . . .
C19 C -0.26220(16) 0.58043(12) 0.3629(2) 0.0549(7) Uani 1 1 d . . . . .
H19A H -0.2716 0.5517 0.3062 0.066 Uiso 1 1 calc R U . . .
C20 C -0.43136(14) 0.52766(11) 0.3197(2) 0.0454(6) Uani 1 1 d . . . . .
C21 C -0.42434(16) 0.48955(12) 0.4118(2) 0.0551(7) Uani 1 1 d . . . . .
H21A H -0.4098 0.5040 0.4863 0.066 Uiso 1 1 calc R U . . .
C22 C -0.43853(19) 0.43054(14) 0.3946(3) 0.0737(9) Uani 1 1 d . . . . .
H22A H -0.4353 0.4056 0.4574 0.088 Uiso 1 1 calc R U . . .
C23 C -0.45725(19) 0.40832(15) 0.2861(4) 0.0833(10) Uani 1 1 d . . . . .
H23A H -0.4661 0.3683 0.2749 0.100 Uiso 1 1 calc R U . . .
C24 C -0.4631(2) 0.44500(17) 0.1936(3) 0.0816(10) Uani 1 1 d . . . . .
H24A H -0.4753 0.4297 0.1195 0.098 Uiso 1 1 calc R U . . .
C25 C -0.45076(18) 0.50519(14) 0.2096(2) 0.0646(8) Uani 1 1 d . . . . .
H25A H -0.4556 0.5301 0.1465 0.078 Uiso 1 1 calc R U . . .
C31 C -0.03745(14) 0.48417(11) 0.12986(18) 0.0421(6) Uani 1 1 d . . . . .
H31A H -0.0324 0.5246 0.1390 0.051 Uiso 1 1 calc R U . . .
C32 C 0.02882(13) 0.45180(10) 0.17521(17) 0.0344(5) Uani 1 1 d . . . . .
C33 C 0.03176(13) 0.38675(9) 0.17372(16) 0.0329(5) Uani 1 1 d . . . . .
C34 C -0.02036(13) 0.35315(9) 0.22264(16) 0.0331(5) Uani 1 1 d . . . . .
C35 C 0.09687(15) 0.35960(11) 0.11469(19) 0.0402(6) Uani 1 1 d . . . . .
C36 C 0.10436(15) 0.48371(11) 0.23570(18) 0.0406(6) Uani 1 1 d . . . . .
C37 C 0.25178(17) 0.47570(14) 0.3043(3) 0.0687(8) Uani 1 1 d . . . . .
H37A H 0.2601 0.4697 0.3867 0.082 Uiso 1 1 calc R U . . .
H37B H 0.2531 0.5175 0.2895 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3181(2) 0.44544(17) 0.2558(3) 0.0888(11) Uani 1 1 d . . . . .
H38A H 0.3720 0.4607 0.2905 0.133 Uiso 1 1 calc R U . . .
H38B H 0.3162 0.4042 0.2711 0.133 Uiso 1 1 calc R U . . .
H38C H 0.3092 0.4518 0.1743 0.133 Uiso 1 1 calc R U . . .
C39 C -0.1985(2) 0.39772(16) -0.0696(2) 0.0757(9) Uani 1 1 d . . . . .
H39A H -0.2000 0.3696 -0.1268 0.091 Uiso 1 1 calc R U . . .
C40 C -0.12193(17) 0.41889(12) -0.0165(2) 0.0552(7) Uani 1 1 d . . . . .
H40A H -0.0729 0.4044 -0.0366 0.066 Uiso 1 1 calc R U . . .
C41 C -0.11762(15) 0.46175(11) 0.06686(19) 0.0441(6) Uani 1 1 d . . . . .
C42 C -0.19237(18) 0.48247(15) 0.0897(3) 0.0698(8) Uani 1 1 d . . . . .
H42A H -0.1929 0.5128 0.1421 0.084 Uiso 1 1 calc R U . . .
C43 C -0.2665(2) 0.4581(2) 0.0346(3) 0.0922(12) Uani 1 1 d . . . . .
H43A H -0.3164 0.4720 0.0526 0.111 Uiso 1 1 calc R U . . .
C44 C -0.08037(14) 0.37808(10) 0.29125(18) 0.0389(6) Uani 1 1 d . . . . .
C45 C -0.05604(18) 0.41874(11) 0.37797(19) 0.0513(7) Uani 1 1 d . . . . .
H45A H -0.0006 0.4315 0.3942 0.062 Uiso 1 1 calc R U . . .
C46 C -0.1133(3) 0.44055(13) 0.4405(3) 0.0762(10) Uani 1 1 d . . . . .
H46A H -0.0961 0.4674 0.4991 0.091 Uiso 1 1 calc R U . . .
C47 C -0.1951(3) 0.42274(17) 0.4166(4) 0.0927(12) Uani 1 1 d . . . . .
H47A H -0.2337 0.4381 0.4578 0.111 Uiso 1 1 calc R U . . .
C48 C -0.2204(2) 0.38231(18) 0.3320(3) 0.0832(10) Uani 1 1 d . . . . .
H48A H -0.2761 0.3701 0.3162 0.100 Uiso 1 1 calc R U . . .
C49 C -0.16333(16) 0.35956(13) 0.2702(2) 0.0583(7) Uani 1 1 d . . . . .
H49A H -0.1807 0.3315 0.2139 0.070 Uiso 1 1 calc R U . . .
C50 C -0.02716(14) 0.28834(10) 0.20555(18) 0.0374(5) Uani 1 1 d . . . . .
C51 C -0.05437(18) 0.26488(12) 0.0977(2) 0.0572(7) Uani 1 1 d . . . . .
H51A H -0.0647 0.2895 0.0341 0.069 Uiso 1 1 calc R U . . .
C52 C -0.0663(2) 0.20536(13) 0.0833(2) 0.0719(9) Uani 1 1 d . . . . .
H52A H -0.0849 0.1901 0.0102 0.086 Uiso 1 1 calc R U . . .
C53 C -0.0510(2) 0.16855(13) 0.1761(3) 0.0723(9) Uani 1 1 d . . . . .
H53A H -0.0592 0.1284 0.1664 0.087 Uiso 1 1 calc R U . . .
C54 C -0.02352(19) 0.19130(12) 0.2832(3) 0.0626(8) Uani 1 1 d . . . . .
H54A H -0.0122 0.1664 0.3463 0.075 Uiso 1 1 calc R U . . .
C55 C -0.01242(16) 0.25077(11) 0.2982(2) 0.0498(6) Uani 1 1 d . . . . .
H55A H 0.0052 0.2658 0.3717 0.060 Uiso 1 1 calc R U . . .
H06 H 0.1441 0.3726 -0.0103 0.075 Uiso 1 1 d R U . . .
H02 H -0.6375 0.6200 0.1263 0.075 Uiso 1 1 d 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
N1 C13 1.322(4) . ?
N1 C9 1.334(4) . ?
N2 C43 1.327(5) . ?
N2 C39 1.328(4) . ?
O1 C5 1.191(3) . ?
O2 C5 1.301(3) . ?
O3 C6 1.190(3) . ?
O4 C6 1.312(3) . ?
O4 C7 1.473(4) . ?
O5 C35 1.201(3) . ?
O6 C35 1.311(3) . ?
O7 C36 1.197(3) . ?
O8 C36 1.309(3) . ?
O8 C37 1.452(3) . ?
C1 C2 1.327(3) . ?
C1 C11 1.470(3) . ?
C2 C3 1.481(3) . ?
C2 C6 1.496(4) . ?
C3 C4 1.347(3) . ?
C3 C5 1.505(3) . ?
C4 C14 1.483(3) . ?
C4 C20 1.499(3) . ?
C7 C8 1.402(8) . ?
C9 C10 1.373(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.369(4) . ?
C14 C15 1.386(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.384(4) . ?
C16 C17 1.360(5) . ?
C17 C18 1.362(5) . ?
C18 C19 1.385(4) . ?
C20 C25 1.382(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.375(4) . ?
C22 C23 1.363(5) . ?
C23 C24 1.368(5) . ?
C24 C25 1.396(4) . ?
C31 C32 1.332(3) . ?
C31 C41 1.466(3) . ?
C32 C33 1.485(3) . ?
C32 C36 1.490(3) . ?
C33 C34 1.347(3) . ?
C33 C35 1.501(3) . ?
C34 C44 1.489(3) . ?
C34 C50 1.494(3) . ?
C37 C38 1.479(4) . ?
C39 C40 1.371(4) . ?
C40 C41 1.382(3) . ?
C41 C42 1.372(3) . ?
C42 C43 1.374(5) . ?
C44 C49 1.387(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.381(4) . ?
C46 C47 1.365(5) . ?
C47 C48 1.368(5) . ?
C48 C49 1.381(4) . ?
C50 C55 1.378(3) . ?
C50 C51 1.380(3) . ?
C51 C52 1.378(4) . ?
C52 C53 1.369(4) . ?
C53 C54 1.366(4) . ?
C54 C55 1.376(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
C13 N1 C9 117.0(3) . . ?
C43 N2 C39 117.1(3) . . ?
C6 O4 C7 117.7(3) . . ?
C36 O8 C37 119.3(2) . . ?
C2 C1 C11 127.2(2) . . ?
C1 C2 C3 125.4(2) . . ?
C1 C2 C6 115.7(2) . . ?
C3 C2 C6 118.9(2) . . ?
C4 C3 C2 125.6(2) . . ?
C4 C3 C5 119.0(2) . . ?
C2 C3 C5 115.4(2) . . ?
C3 C4 C14 123.4(2) . . ?
C3 C4 C20 121.6(2) . . ?
C14 C4 C20 115.0(2) . . ?
O1 C5 O2 124.1(3) . . ?
O1 C5 C3 125.2(3) . . ?
O2 C5 C3 110.7(2) . . ?
O3 C6 O4 122.9(3) . . ?
O3 C6 C2 125.1(3) . . ?
O4 C6 C2 112.0(2) . . ?
C8 C7 O4 108.1(5) . . ?
N1 C9 C10 123.6(3) . . ?
C9 C10 C11 118.6(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C1 122.5(3) . . ?
C12 C11 C1 119.5(3) . . ?
C13 C12 C11 119.2(3) . . ?
N1 C13 C12 123.5(3) . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 C4 122.5(2) . . ?
C19 C14 C4 119.1(2) . . ?
C14 C15 C16 120.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 120.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C14 C19 C18 120.7(3) . . ?
C25 C20 C21 118.8(2) . . ?
C25 C20 C4 121.1(2) . . ?
C21 C20 C4 120.1(2) . . ?
C22 C21 C20 120.8(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 119.9(3) . . ?
C23 C24 C25 120.4(3) . . ?
C20 C25 C24 119.7(3) . . ?
C32 C31 C41 125.8(2) . . ?
C31 C32 C33 125.1(2) . . ?
C31 C32 C36 116.9(2) . . ?
C33 C32 C36 117.96(18) . . ?
C34 C33 C32 122.66(19) . . ?
C34 C33 C35 120.94(19) . . ?
C32 C33 C35 116.41(18) . . ?
C33 C34 C44 122.7(2) . . ?
C33 C34 C50 122.79(19) . . ?
C44 C34 C50 114.38(18) . . ?
O5 C35 O6 124.0(2) . . ?
O5 C35 C33 123.9(2) . . ?
O6 C35 C33 112.1(2) . . ?
O7 C36 O8 123.4(2) . . ?
O7 C36 C32 124.6(2) . . ?
O8 C36 C32 112.0(2) . . ?
O8 C37 C38 107.2(2) . . ?
N2 C39 C40 122.8(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 117.0(2) . . ?
C42 C41 C31 120.7(2) . . ?
C40 C41 C31 122.3(2) . . ?
C43 C42 C41 119.5(3) . . ?
N2 C43 C42 123.5(3) . . ?
C49 C44 C45 118.1(2) . . ?
C49 C44 C34 119.6(2) . . ?
C45 C44 C34 122.3(2) . . ?
C46 C45 C44 120.7(3) . . ?
C47 C46 C45 120.2(3) . . ?
C48 C47 C46 120.1(3) . . ?
C47 C48 C49 120.1(3) . . ?
C48 C49 C44 120.7(3) . . ?
C55 C50 C51 118.3(2) . . ?
C55 C50 C34 120.69(19) . . ?
C51 C50 C34 120.8(2) . . ?
C52 C51 C50 120.7(2) . . ?
C53 C52 C51 120.3(3) . . ?
C54 C53 C52 119.4(3) . . ?
C53 C54 C55 120.5(3) . . ?
C50 C55 C54 120.7(2) . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.037

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1837618'
loop_
_audit_author_name
_audit_author_address
'Jing-Cao Dai'
;Huaqiao university
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Cd N2 O10'
_chemical_formula_weight         765.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1419(11)
_cell_length_b                   8.5142(7)
_cell_length_c                   16.4832(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.129(7)
_cell_angle_gamma                90
_cell_volume                     1694.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2110
_cell_measurement_theta_min      3.4520
_cell_measurement_theta_max      28.7550

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.91771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            6934
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             2961
_reflns_number_gt                2302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2961
_refine_ls_number_parameters     219
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd Cd 0.5000 0.0000 0.5000 0.03943(16) Uani 1 2 d S . P . .
N N 0.4452(3) 0.7681(4) 0.43068(19) 0.0482(9) Uani 1 1 d . . . . .
O1 O 0.4754(3) 0.1372(4) 0.38218(16) 0.0554(8) Uani 1 1 d . . . . .
O2 O 0.6330(3) 0.0883(4) 0.33047(18) 0.0662(9) Uani 1 1 d . . . . .
O3 O 0.3129(3) 0.4315(4) 0.11539(19) 0.0683(9) Uani 1 1 d . . . . .
O4 O 0.4660(3) 0.2897(3) 0.11098(16) 0.0536(8) Uani 1 1 d . . . . .
O5 O 0.3160(2) 0.0547(4) 0.52180(18) 0.0523(7) Uani 1 1 d . . . . .
H5A H 0.2671 0.0076 0.4894 0.073(17) Uiso 1 1 d R . . . .
H5B H 0.3050 -0.0011 0.5634 0.09(2) Uiso 1 1 d R . . . .
C1 C 0.3208(4) 0.3605(5) 0.2949(2) 0.0523(11) Uani 1 1 d . . . . .
H1A H 0.2502 0.3856 0.2645 0.063 Uiso 1 1 calc R U . . .
H1B H 0.3085 0.2763 0.3325 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3992(3) 0.3038(4) 0.2362(2) 0.0433(10) Uani 1 1 d . . . . .
C3 C 0.4896(3) 0.2165(4) 0.2478(2) 0.0378(9) Uani 1 1 d . . . . .
C4 C 0.5421(4) 0.1977(5) 0.1685(2) 0.0449(10) Uani 1 1 d . . . . .
C5 C 0.5387(4) 0.1416(4) 0.3269(2) 0.0417(9) Uani 1 1 d . . . . .
C6 C 0.3841(4) 0.3508(5) 0.1496(2) 0.0493(11) Uani 1 1 d . . . . .
C9 C 0.4552(5) 0.7518(5) 0.3509(3) 0.0816(19) Uani 1 1 d . . . . .
H9A H 0.4903 0.8309 0.3244 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4160(4) 0.6233(5) 0.3066(3) 0.0545(8) Uani 1 1 d . U . . .
H10A H 0.4255 0.6176 0.2514 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3621(4) 0.5012(4) 0.3425(3) 0.0545(8) Uani 1 1 d . U . . .
C12 C 0.3596(4) 0.5160(5) 0.4256(3) 0.0528(11) Uani 1 1 d . . . . .
H12A H 0.3310 0.4346 0.4545 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3987(4) 0.6486(5) 0.4662(3) 0.0565(12) Uani 1 1 d . . . . .
H13A H 0.3924 0.6552 0.5218 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5397(4) 0.0287(5) 0.1387(2) 0.0458(10) Uani 1 1 d . . . . .
C15 C 0.6300(5) -0.0665(7) 0.1484(4) 0.0823(17) Uani 1 1 d . . . . .
H15A H 0.6974 -0.0270 0.1719 0.099 Uiso 1 1 calc R U . . .
C16 C 0.6223(6) -0.2225(7) 0.1234(4) 0.097(2) Uani 1 1 d . . . . .
H16A H 0.6848 -0.2863 0.1315 0.116 Uiso 1 1 calc R U . . .
C17 C 0.5263(5) -0.2841(6) 0.0877(3) 0.0772(16) Uani 1 1 d . . . . .
H17A H 0.5222 -0.3879 0.0701 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4365(5) -0.1895(6) 0.0786(3) 0.0714(14) Uani 1 1 d . . . . .
H18A H 0.3696 -0.2293 0.0545 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4420(4) -0.0356(5) 0.1040(3) 0.0610(13) Uani 1 1 d . . . . .
H19A H 0.3785 0.0260 0.0976 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6546(4) 0.2778(6) 0.1709(3) 0.0682(14) Uani 1 1 d . . . . .
H20A H 0.7075 0.2222 0.2077 0.102 Uiso 1 1 calc R U . . .
H20B H 0.6785 0.2774 0.1173 0.102 Uiso 1 1 calc R U . . .
H20C H 0.6487 0.3841 0.1893 0.102 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
Cd O1 2.258(3) . ?
Cd O1 2.258(3) 3_656 ?
Cd N 2.342(3) 3_666 ?
Cd N 2.342(3) 1_545 ?
Cd O5 2.347(3) . ?
Cd O5 2.347(3) 3_656 ?
N C13 1.329(5) . ?
N C9 1.341(5) . ?
N Cd 2.342(3) 1_565 ?
O1 C5 1.254(5) . ?
O2 C5 1.227(5) . ?
O3 C6 1.198(5) . ?
O4 C6 1.342(5) . ?
O4 C4 1.476(5) . ?
C1 C11 1.489(5) . ?
C1 C2 1.507(6) . ?
C2 C3 1.322(5) . ?
C2 C6 1.475(5) . ?
C3 C5 1.516(5) . ?
C3 C4 1.522(5) . ?
C4 C14 1.520(6) . ?
C4 C20 1.523(6) . ?
C9 C10 1.372(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.371(6) . ?
C14 C15 1.360(7) . ?
C14 C19 1.374(6) . ?
C15 C16 1.391(8) . ?
C16 C17 1.355(8) . ?
C17 C18 1.350(7) . ?
C18 C19 1.375(6) . ?

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 Cd O1 180.0 . 3_656 ?
O1 Cd N 89.32(11) . 3_666 ?
O1 Cd N 90.68(11) 3_656 3_666 ?
O1 Cd N 90.68(11) . 1_545 ?
O1 Cd N 89.32(11) 3_656 1_545 ?
N Cd N 180.0 3_666 1_545 ?
O1 Cd O5 89.33(11) . . ?
O1 Cd O5 90.67(11) 3_656 . ?
N Cd O5 89.06(11) 3_666 . ?
N Cd O5 90.94(11) 1_545 . ?
O1 Cd O5 90.67(11) . 3_656 ?
O1 Cd O5 89.33(11) 3_656 3_656 ?
N Cd O5 90.94(11) 3_666 3_656 ?
N Cd O5 89.06(11) 1_545 3_656 ?
O5 Cd O5 180.0 . 3_656 ?
C13 N C9 116.1(4) . . ?
C13 N Cd 122.9(3) . 1_565 ?
C9 N Cd 121.0(3) . 1_565 ?
C5 O1 Cd 127.2(3) . . ?
C6 O4 C4 110.2(3) . . ?
C11 C1 C2 113.3(4) . . ?
C3 C2 C6 107.9(4) . . ?
C3 C2 C1 131.2(4) . . ?
C6 C2 C1 120.8(4) . . ?
C2 C3 C5 127.2(4) . . ?
C2 C3 C4 110.6(3) . . ?
C5 C3 C4 122.2(4) . . ?
O4 C4 C3 101.8(3) . . ?
O4 C4 C14 107.8(3) . . ?
C3 C4 C14 112.4(3) . . ?
O4 C4 C20 106.1(3) . . ?
C3 C4 C20 112.8(3) . . ?
C14 C4 C20 114.7(4) . . ?
O2 C5 O1 126.6(4) . . ?
O2 C5 C3 118.4(4) . . ?
O1 C5 C3 115.0(4) . . ?
O3 C6 O4 122.2(4) . . ?
O3 C6 C2 128.4(4) . . ?
O4 C6 C2 109.4(3) . . ?
N C9 C10 122.8(4) . . ?
C9 C10 C11 121.4(4) . . ?
C12 C11 C10 114.5(4) . . ?
C12 C11 C1 123.7(4) . . ?
C10 C11 C1 121.6(4) . . ?
C13 C12 C11 121.1(4) . . ?
N C13 C12 123.8(4) . . ?
C15 C14 C19 117.4(4) . . ?
C15 C14 C4 122.6(4) . . ?
C19 C14 C4 119.9(4) . . ?
C14 C15 C16 120.5(6) . . ?
C17 C16 C15 121.7(6) . . ?
C18 C17 C16 117.7(5) . . ?
C17 C18 C19 121.5(5) . . ?
C18 C19 C14 121.2(5) . . ?

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
O5 H5A O3 0.86 2.00 2.812(4) 159.0 2_545
O5 H5B O2 0.86 1.97 2.734(4) 147.2 3_656

_refine_diff_density_max         1.184
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 2296043'
loop_
_audit_author_name
_audit_author_address
'Jing-Cao Dai'
;Huaqiao university
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H44 Cd N2 O10'
_chemical_formula_weight         945.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4412(5)
_cell_length_b                   14.5878(4)
_cell_length_c                   17.9857(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.952(3)
_cell_angle_gamma                90
_cell_volume                     4353.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6554
_cell_measurement_theta_min      3.9640
_cell_measurement_theta_max      29.1960

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.51823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            19799
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8523
_reflns_number_gt                6474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.7636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8523
_refine_ls_number_parameters     568
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cd Cd -0.36259(2) 0.65488(2) -0.32759(2) 0.02189(8) Uani 1 1 d . . . . .
N1 N -0.39683(15) 0.50361(17) -0.34874(15) 0.0280(6) Uani 1 1 d . . . . .
N2 N -0.29430(14) 0.64183(17) -0.19401(14) 0.0239(6) Uani 1 1 d . . . . .
O01 O -0.43908(13) 0.68154(16) -0.45824(13) 0.0392(6) Uani 1 1 d D . . . .
O02 O -0.41131(17) 0.86927(18) -0.44752(17) 0.0609(8) Uani 1 1 d D . . . .
O1 O -0.46734(12) 0.70155(15) -0.29002(12) 0.0292(5) Uani 1 1 d . . . . .
O2 O -0.56078(12) 0.65449(14) -0.39914(13) 0.0307(5) Uani 1 1 d . . . . .
O3 O -0.56310(14) 0.52340(15) -0.14292(13) 0.0374(6) Uani 1 1 d . . . . .
O4 O -0.62420(13) 0.52372(14) -0.27222(13) 0.0319(5) Uani 1 1 d . . . . .
O5 O -0.23503(13) 0.62865(14) -0.35067(13) 0.0296(5) Uani 1 1 d . . . . .
O6 O -0.28406(12) 0.76812(15) -0.36007(13) 0.0326(5) Uani 1 1 d . . . . .
O7 O -0.08814(16) 0.81625(16) -0.26173(14) 0.0461(7) Uani 1 1 d . . . . .
O8 O -0.08859(16) 0.95899(16) -0.30487(13) 0.0486(7) Uani 1 1 d . . . . .
C1 C -0.57324(17) 0.7143(2) -0.14731(19) 0.0260(7) Uani 1 1 d . . . . .
H1A H -0.5609 0.6821 -0.1005 0.031 Uiso 1 1 calc R U . . .
C2 C -0.58617(16) 0.6657(2) -0.21295(18) 0.0219(7) Uani 1 1 d . . . . .
C3 C -0.60255(16) 0.70622(19) -0.29225(18) 0.0201(7) Uani 1 1 d . . . . .
C4 C -0.66611(16) 0.76066(19) -0.32594(18) 0.0210(7) Uani 1 1 d . . . . .
C5 C -0.53978(17) 0.68554(19) -0.33167(19) 0.0220(7) Uani 1 1 d . . . . .
C6 C -0.58838(17) 0.5640(2) -0.20398(19) 0.0235(7) Uani 1 1 d . . . . .
C7 C -0.6456(2) 0.4270(2) -0.2714(2) 0.0370(9) Uani 1 1 d . . . . .
H7A H -0.6110 0.3978 -0.2246 0.044 Uiso 1 1 calc R U . . .
H7B H -0.6383 0.3961 -0.3165 0.044 Uiso 1 1 calc R U . . .
C8 C -0.7318(2) 0.4197(2) -0.2731(2) 0.0424(9) Uani 1 1 d . . . . .
H8A H -0.7462 0.3563 -0.2725 0.064 Uiso 1 1 calc R U . . .
H8B H -0.7385 0.4499 -0.2281 0.064 Uiso 1 1 calc R U . . .
H8C H -0.7658 0.4482 -0.3197 0.064 Uiso 1 1 calc R U . . .
C9 C -0.44450(18) 0.4635(2) -0.31201(18) 0.0279(7) Uani 1 1 d . . . . .
H9A H -0.4691 0.5004 -0.2838 0.033 Uiso 1 1 calc R U . . .
C10 C -0.45861(18) 0.3708(2) -0.31425(19) 0.0281(8) Uani 1 1 d . . . . .
H10A H -0.4917 0.3459 -0.2876 0.034 Uiso 1 1 calc R U . . .
C11 C -0.42303(18) 0.3143(2) -0.35658(17) 0.0232(7) Uani 1 1 d . . . . .
C12 C -0.3786(2) 0.3564(2) -0.39877(19) 0.0314(8) Uani 1 1 d . . . . .
H12A H -0.3573 0.3221 -0.4313 0.038 Uiso 1 1 calc R U . . .
C13 C -0.36634(19) 0.4498(2) -0.39218(19) 0.0322(8) Uani 1 1 d . . . . .
H13A H -0.3349 0.4766 -0.4197 0.039 Uiso 1 1 calc R U . . .
C14 C -0.67111(17) 0.8153(2) -0.39734(18) 0.0226(7) Uani 1 1 d . . . . .
C15 C -0.60806(19) 0.8718(2) -0.4012(2) 0.0316(8) Uani 1 1 d . . . . .
H15A H -0.5614 0.8747 -0.3587 0.038 Uiso 1 1 calc R U . . .
C16 C -0.6137(2) 0.9235(2) -0.4667(2) 0.0404(9) Uani 1 1 d . . . . .
H16A H -0.5711 0.9613 -0.4680 0.048 Uiso 1 1 calc R U . . .
C17 C -0.6818(2) 0.9195(2) -0.5303(2) 0.0373(9) Uani 1 1 d . . . . .
H17A H -0.6856 0.9542 -0.5746 0.045 Uiso 1 1 calc R U . . .
C18 C -0.7441(2) 0.8640(2) -0.5276(2) 0.0370(9) Uani 1 1 d . . . . .
H18A H -0.7898 0.8598 -0.5711 0.044 Uiso 1 1 calc R U . . .
C19 C -0.74002(19) 0.8143(2) -0.46141(19) 0.0296(8) Uani 1 1 d . . . . .
H19A H -0.7841 0.7795 -0.4597 0.035 Uiso 1 1 calc R U . . .
C20 C -0.73291(17) 0.7731(2) -0.29225(18) 0.0238(7) Uani 1 1 d . . . . .
C21 C -0.75889(19) 0.8603(2) -0.2800(2) 0.0329(8) Uani 1 1 d . . . . .
H21A H -0.7362 0.9114 -0.2960 0.039 Uiso 1 1 calc R U . . .
C22 C -0.8179(2) 0.8722(3) -0.2443(2) 0.0466(10) Uani 1 1 d . . . . .
H22A H -0.8333 0.9309 -0.2346 0.056 Uiso 1 1 calc R U . . .
C23 C -0.8539(2) 0.7968(3) -0.2231(2) 0.0533(11) Uani 1 1 d . . . . .
H23A H -0.8939 0.8045 -0.1994 0.064 Uiso 1 1 calc R U . . .
C24 C -0.8306(2) 0.7101(3) -0.2371(2) 0.0461(10) Uani 1 1 d . . . . .
H24A H -0.8554 0.6592 -0.2233 0.055 Uiso 1 1 calc R U . . .
C25 C -0.77079(18) 0.6983(2) -0.27125(19) 0.0323(8) Uani 1 1 d . . . . .
H25A H -0.7555 0.6393 -0.2804 0.039 Uiso 1 1 calc R U . . .
C31 C -0.17101(17) 0.9074(2) -0.45239(18) 0.0240(7) Uani 1 1 d . . . . .
H31A H -0.1538 0.9671 -0.4383 0.029 Uiso 1 1 calc R U . . .
C32 C -0.15428(17) 0.8451(2) -0.39548(17) 0.0203(7) Uani 1 1 d . . . . .
C33 C -0.17437(16) 0.7456(2) -0.40823(17) 0.0204(7) Uani 1 1 d . . . . .
C34 C -0.14240(18) 0.6939(2) -0.45325(18) 0.0238(7) Uani 1 1 d . . . . .
C35 C -0.23431(17) 0.7104(2) -0.37026(17) 0.0236(7) Uani 1 1 d . . . . .
C36 C -0.10818(18) 0.8706(2) -0.31372(19) 0.0258(7) Uani 1 1 d . . . . .
C37 C -0.0340(3) 0.9884(3) -0.2296(2) 0.0583(12) Uani 1 1 d . . . . .
H37A H -0.0018 0.9370 -0.2030 0.070 Uiso 1 1 calc R U . . .
H37B H -0.0645 1.0119 -0.1969 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0188(2) 1.0612(3) -0.2445(2) 0.0583(12) Uani 1 1 d . . . . .
H38A H 0.0554 1.0817 -0.1957 0.087 Uiso 1 1 calc R U . . .
H38B H 0.0489 1.0372 -0.2768 0.087 Uiso 1 1 calc R U . . .
H38C H -0.0136 1.1117 -0.2706 0.087 Uiso 1 1 calc R U . . .
C39 C -0.32683(19) 0.6664(2) -0.13808(19) 0.0314(8) Uani 1 1 d . . . . .
H39A H -0.3773 0.6940 -0.1531 0.038 Uiso 1 1 calc R U . . .
C40 C -0.28896(18) 0.6524(2) -0.06006(19) 0.0306(8) Uani 1 1 d . . . . .
H40A H -0.3132 0.6717 -0.0234 0.037 Uiso 1 1 calc R U . . .
C41 C -0.21414(17) 0.6093(2) -0.03559(18) 0.0224(7) Uani 1 1 d . . . . .
C42 C -0.18227(19) 0.5821(2) -0.09321(19) 0.0315(8) Uani 1 1 d . . . . .
H42A H -0.1334 0.5508 -0.0800 0.038 Uiso 1 1 calc R U . . .
C43 C -0.22239(18) 0.6009(2) -0.16987(19) 0.0314(8) Uani 1 1 d . . . . .
H43A H -0.1982 0.5843 -0.2073 0.038 Uiso 1 1 calc R U . . .
C44 C -0.1736(2) 0.6009(2) -0.48270(19) 0.0345(8) Uani 1 1 d . . . . .
C45 C -0.2556(2) 0.5856(3) -0.5137(2) 0.0462(10) Uani 1 1 d . . . . .
H45A H -0.2914 0.6333 -0.5150 0.055 Uiso 1 1 calc R U . . .
C46 C -0.2851(4) 0.5009(4) -0.5427(2) 0.0767(17) Uani 1 1 d . . . . .
H46A H -0.3404 0.4918 -0.5637 0.092 Uiso 1 1 calc R U . . .
C47 C -0.2352(5) 0.4331(4) -0.5407(3) 0.100(2) Uani 1 1 d . . . . .
H47A H -0.2562 0.3763 -0.5600 0.120 Uiso 1 1 calc R U . . .
C48 C -0.1519(4) 0.4431(3) -0.5107(3) 0.0875(19) Uani 1 1 d . . . . .
H48A H -0.1178 0.3938 -0.5097 0.105 Uiso 1 1 calc R U . . .
C49 C -0.1205(3) 0.5305(3) -0.4817(2) 0.0592(12) Uani 1 1 d . . . . .
H49A H -0.0651 0.5400 -0.4624 0.071 Uiso 1 1 calc R U . . .
C50 C -0.07614(17) 0.7289(2) -0.48134(18) 0.0231(7) Uani 1 1 d . . . . .
C51 C -0.00833(18) 0.7697(2) -0.4298(2) 0.0320(8) Uani 1 1 d . . . . .
H51A H -0.0028 0.7716 -0.3767 0.038 Uiso 1 1 calc R U . . .
C52 C 0.05034(19) 0.8072(3) -0.4564(2) 0.0455(10) Uani 1 1 d . . . . .
H52A H 0.0952 0.8346 -0.4214 0.055 Uiso 1 1 calc R U . . .
C53 C 0.0432(2) 0.8045(3) -0.5352(2) 0.0483(10) Uani 1 1 d . . . . .
H53A H 0.0823 0.8317 -0.5533 0.058 Uiso 1 1 calc R U . . .
C54 C -0.0220(2) 0.7616(3) -0.5865(2) 0.0401(9) Uani 1 1 d . . . . .
H54A H -0.0266 0.7585 -0.6394 0.048 Uiso 1 1 calc R U . . .
C55 C -0.08014(18) 0.7232(2) -0.55968(18) 0.0289(8) Uani 1 1 d . . . . .
H55A H -0.1232 0.6928 -0.5946 0.035 Uiso 1 1 calc R U . . .
H01A H -0.4409 0.7341 -0.4783 0.043 Uiso 1 1 d DR U . . .
H01B H -0.4858 0.6680 -0.4560 0.043 Uiso 1 1 d DR U . . .
H02A H -0.3671 0.8460 -0.4194 0.043 Uiso 1 1 d DR U . . .
H02B H -0.4297 0.9101 -0.4239 0.043 Uiso 1 1 d DR 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
Cd O1 2.240(2) . ?
Cd N1 2.287(3) . ?
Cd O6 2.332(2) . ?
Cd N2 2.337(2) . ?
Cd O01 2.349(2) . ?
Cd O5 2.416(2) . ?
Cd C35 2.704(3) . ?
N1 C13 1.329(4) . ?
N1 C9 1.345(4) . ?
N2 C43 1.335(4) . ?
N2 C39 1.347(4) . ?
O1 C5 1.276(3) . ?
O2 C5 1.240(4) . ?
O3 C6 1.205(3) . ?
O4 C6 1.330(4) . ?
O4 C7 1.461(4) . ?
O5 C35 1.245(4) . ?
O6 C35 1.262(4) . ?
O7 C36 1.193(4) . ?
O8 C36 1.331(4) . ?
O8 C37 1.459(4) . ?
C1 C2 1.335(4) . ?
C1 C11 1.463(4) 2_454 ?
C2 C3 1.488(4) . ?
C2 C6 1.495(4) . ?
C3 C4 1.346(4) . ?
C3 C5 1.507(4) . ?
C4 C20 1.481(4) . ?
C4 C14 1.491(4) . ?
C7 C8 1.497(5) . ?
C9 C10 1.374(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.384(4) . ?
C11 C1 1.463(4) 2_444 ?
C12 C13 1.378(4) . ?
C14 C19 1.385(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.372(5) . ?
C17 C18 1.368(5) . ?
C18 C19 1.378(5) . ?
C20 C25 1.387(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.376(5) . ?
C31 C32 1.333(4) . ?
C31 C41 1.473(4) 4_575 ?
C32 C36 1.489(4) . ?
C32 C33 1.494(4) . ?
C33 C34 1.347(4) . ?
C33 C35 1.504(4) . ?
C34 C50 1.487(4) . ?
C34 C44 1.496(4) . ?
C37 C38 1.483(5) . ?
C39 C40 1.370(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.377(4) . ?
C41 C31 1.473(4) 4_576 ?
C42 C43 1.368(4) . ?
C44 C49 1.380(5) . ?
C44 C45 1.384(5) . ?
C45 C46 1.378(5) . ?
C46 C47 1.310(8) . ?
C47 C48 1.392(8) . ?
C48 C49 1.422(6) . ?
C50 C51 1.392(4) . ?
C50 C55 1.392(4) . ?
C51 C52 1.370(5) . ?
C52 C53 1.383(5) . ?
C53 C54 1.376(5) . ?
C54 C55 1.369(4) . ?

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 Cd N1 98.51(9) . . ?
O1 Cd O6 117.17(8) . . ?
N1 Cd O6 141.73(9) . . ?
O1 Cd N2 85.37(8) . . ?
N1 Cd N2 96.70(9) . . ?
O6 Cd N2 99.36(8) . . ?
O1 Cd O01 89.25(8) . . ?
N1 Cd O01 87.41(9) . . ?
O6 Cd O01 80.12(8) . . ?
N2 Cd O01 173.66(9) . . ?
O1 Cd O5 168.42(7) . . ?
N1 Cd O5 91.47(8) . . ?
O6 Cd O5 54.98(7) . . ?
N2 Cd O5 87.66(8) . . ?
O01 Cd O5 97.09(8) . . ?
O1 Cd C35 144.84(9) . . ?
N1 Cd C35 116.01(9) . . ?
O6 Cd C35 27.79(8) . . ?
N2 Cd C35 96.44(9) . . ?
O01 Cd C35 86.04(8) . . ?
O5 Cd C35 27.42(8) . . ?
C13 N1 C9 116.9(3) . . ?
C13 N1 Cd 122.5(2) . . ?
C9 N1 Cd 120.5(2) . . ?
C43 N2 C39 116.5(3) . . ?
C43 N2 Cd 120.1(2) . . ?
C39 N2 Cd 123.2(2) . . ?
C5 O1 Cd 121.3(2) . . ?
C6 O4 C7 117.8(3) . . ?
C35 O5 Cd 89.26(18) . . ?
C35 O6 Cd 92.71(18) . . ?
C36 O8 C37 117.8(3) . . ?
C2 C1 C11 125.0(3) . 2_454 ?
C1 C2 C3 124.5(3) . . ?
C1 C2 C6 115.7(3) . . ?
C3 C2 C6 119.6(3) . . ?
C4 C3 C2 123.6(3) . . ?
C4 C3 C5 121.5(3) . . ?
C2 C3 C5 114.8(2) . . ?
C3 C4 C20 122.1(3) . . ?
C3 C4 C14 121.6(3) . . ?
C20 C4 C14 116.3(2) . . ?
O2 C5 O1 125.6(3) . . ?
O2 C5 C3 119.7(3) . . ?
O1 C5 C3 114.7(3) . . ?
O3 C6 O4 124.1(3) . . ?
O3 C6 C2 124.9(3) . . ?
O4 C6 C2 111.0(3) . . ?
O4 C7 C8 109.1(3) . . ?
N1 C9 C10 123.1(3) . . ?
C9 C10 C11 119.6(3) . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C1 120.7(3) . 2_444 ?
C10 C11 C1 122.0(3) . 2_444 ?
C13 C12 C11 119.4(3) . . ?
N1 C13 C12 123.7(3) . . ?
C19 C14 C15 117.5(3) . . ?
C19 C14 C4 121.1(3) . . ?
C15 C14 C4 121.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 119.3(3) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C14 120.9(3) . . ?
C25 C20 C21 118.1(3) . . ?
C25 C20 C4 121.0(3) . . ?
C21 C20 C4 120.9(3) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 119.8(4) . . ?
C24 C23 C22 120.0(4) . . ?
C25 C24 C23 120.2(4) . . ?
C24 C25 C20 120.9(4) . . ?
C32 C31 C41 126.1(3) . 4_575 ?
C31 C32 C36 120.8(3) . . ?
C31 C32 C33 124.0(3) . . ?
C36 C32 C33 115.1(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C35 123.8(3) . . ?
C32 C33 C35 115.1(3) . . ?
C33 C34 C50 121.4(3) . . ?
C33 C34 C44 123.2(3) . . ?
C50 C34 C44 115.3(3) . . ?
O5 C35 O6 122.0(3) . . ?
O5 C35 C33 121.6(3) . . ?
O6 C35 C33 116.4(3) . . ?
O5 C35 Cd 63.32(16) . . ?
O6 C35 Cd 59.50(15) . . ?
C33 C35 Cd 169.4(2) . . ?
O7 C36 O8 123.2(3) . . ?
O7 C36 C32 123.1(3) . . ?
O8 C36 C32 113.6(3) . . ?
O8 C37 C38 107.9(3) . . ?
N2 C39 C40 123.0(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 116.7(3) . . ?
C42 C41 C31 121.2(3) . 4_576 ?
C40 C41 C31 122.1(3) . 4_576 ?
C43 C42 C41 120.1(3) . . ?
N2 C43 C42 123.7(3) . . ?
C49 C44 C45 119.4(4) . . ?
C49 C44 C34 120.1(3) . . ?
C45 C44 C34 120.5(3) . . ?
C46 C45 C44 121.1(5) . . ?
C47 C46 C45 119.9(6) . . ?
C46 C47 C48 122.5(5) . . ?
C47 C48 C49 118.3(5) . . ?
C44 C49 C48 118.8(5) . . ?
C51 C50 C55 117.8(3) . . ?
C51 C50 C34 120.7(3) . . ?
C55 C50 C34 121.5(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 120.3(3) . . ?
C54 C53 C52 119.7(3) . . ?
C55 C54 C53 119.9(3) . . ?
C54 C55 C50 121.4(3) . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2296038'
loop_
_audit_author_name
_audit_author_address
'Jing-Cao Dai'
;Huaqiao university
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H79 Cd2 N5 O17'
_chemical_formula_weight         1643.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4124(11)
_cell_length_b                   17.2304(15)
_cell_length_c                   28.2016(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.706(6)
_cell_angle_gamma                90
_cell_volume                     7966.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6676
_cell_measurement_theta_min      3.7890
_cell_measurement_theta_max      24.3970

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             3376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.81305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_reflns_number            36753
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.431
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             13947
_reflns_number_gt                9294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+18.9240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13947
_refine_ls_number_parameters     952
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.11354(3) 1.57835(3) 0.17060(2) 0.04285(16) Uani 1 1 d . U . . .
Cd2 Cd 0.36484(3) 2.09626(3) 0.15615(2) 0.04383(16) Uani 1 1 d . . . . .
N01 N 0.0748(5) 1.3536(5) 0.2547(3) 0.093(2) Uani 1 1 d . U . . .
O01 O 0.1066(4) 1.4472(4) 0.2027(2) 0.0897(19) Uani 1 1 d . . . . .
C01 C 0.0825(6) 1.4279(6) 0.2413(4) 0.083(3) Uani 1 1 d . . . . .
H01A H 0.0689 1.4666 0.2625 0.100 Uiso 1 1 calc R U . . .
C02 C 0.0957(8) 1.2916(6) 0.2231(4) 0.124(4) Uani 1 1 d . . . . .
H02A H 0.0866 1.2425 0.2381 0.186 Uiso 1 1 calc R U . . .
H02B H 0.0623 1.2950 0.1943 0.186 Uiso 1 1 calc R U . . .
H02C H 0.1521 1.2959 0.2158 0.186 Uiso 1 1 calc R U . . .
C03 C 0.0469(8) 1.3324(8) 0.3014(4) 0.126(4) Uani 1 1 d . U . . .
H03A H 0.0454 1.2769 0.3042 0.188 Uiso 1 1 calc R U . . .
H03B H 0.0838 1.3533 0.3255 0.188 Uiso 1 1 calc R U . . .
H03C H -0.0067 1.3531 0.3051 0.188 Uiso 1 1 calc R U . . .
N1 N 0.1106(3) 1.7039(3) 0.13353(19) 0.0486(14) Uani 1 1 d . . . . .
N2 N 0.3512(4) 1.2156(3) 0.1204(2) 0.0541(15) Uani 1 1 d . . . . .
N3 N -0.0299(3) 1.5598(3) 0.1636(2) 0.0474(14) Uani 1 1 d . . . . .
N4 N 0.4944(3) 1.5825(4) 0.34931(19) 0.0527(15) Uani 1 1 d . . . . .
O1 O 0.3584(3) 2.0396(3) 0.07612(18) 0.0622(14) Uani 1 1 d . . . . .
O2 O 0.2659(3) 2.0146(3) 0.12732(17) 0.0606(13) Uani 1 1 d . . . . .
O3 O 0.0738(4) 2.0630(4) 0.0127(2) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.2058(4) 2.0764(4) 0.0054(3) 0.122(3) Uani 1 1 d . . . . .
O5 O 0.1013(3) 1.5260(3) 0.09238(16) 0.0556(13) Uani 1 1 d . . . . .
O6 O 0.2227(3) 1.5246(3) 0.12871(17) 0.0592(13) Uani 1 1 d . . . . .
O7 O 0.2601(4) 1.6129(4) 0.0168(3) 0.113(3) Uani 1 1 d . . . . .
O8 O 0.3923(4) 1.5794(4) 0.0202(3) 0.102(2) Uani 1 1 d . . . . .
O9 O -0.3934(3) 1.5680(3) 0.26520(17) 0.0619(14) Uani 1 1 d . . . . .
O10 O -0.2976(3) 1.6550(3) 0.27792(16) 0.0636(14) Uani 1 1 d . . . . .
O11 O -0.4525(4) 1.4620(5) 0.1465(3) 0.121(3) Uani 1 1 d . U . . .
O12 O -0.4876(3) 1.5836(4) 0.16414(19) 0.0694(15) Uani 1 1 d . U . . .
O13 O 0.2037(4) 1.6236(4) 0.2309(2) 0.0918(13) Uani 1 1 d . U . . .
O14 O 0.0799(4) 1.6332(4) 0.24919(19) 0.0918(13) Uani 1 1 d . U . . .
O15 O 0.0766(4) 1.5004(4) 0.3671(3) 0.108(3) Uani 1 1 d . . . . .
O16 O 0.0373(4) 1.6227(4) 0.3562(2) 0.094(2) Uani 1 1 d . U . . .
C1 C 0.1034(5) 1.9174(4) 0.0560(3) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.0513 1.9331 0.0457 0.071 Uiso 1 1 calc R U . . .
C2 C 0.1653(4) 1.9651(4) 0.0442(2) 0.0497(18) Uani 1 1 d . . . . .
C3 C 0.2524(4) 1.9493(4) 0.0536(2) 0.0413(15) Uani 1 1 d . . . . .
C4 C 0.2933(4) 1.8896(4) 0.0347(2) 0.0502(18) Uani 1 1 d . . . . .
C5 C 0.2963(4) 2.0044(4) 0.0872(2) 0.0426(15) Uani 1 1 d . . . . .
C6 C 0.1401(5) 2.0378(5) 0.0189(3) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.1930(8) 2.1563(6) -0.0141(4) 0.114(4) Uani 1 1 d . . . . .
H7A H 0.1470 2.1809 0.0002 0.137 Uiso 1 1 calc R U . . .
H7B H 0.2412 2.1879 -0.0075 0.137 Uiso 1 1 calc R U . . .
C8 C 0.1778(9) 2.1489(9) -0.0632(5) 0.147(5) Uani 1 1 d . . . . .
H8A H 0.1692 2.1993 -0.0770 0.221 Uiso 1 1 calc R U . . .
H8B H 0.2237 2.1245 -0.0770 0.221 Uiso 1 1 calc R U . . .
H8C H 0.1300 2.1176 -0.0693 0.221 Uiso 1 1 calc R U . . .
C9 C 0.1616(4) 1.7619(4) 0.1449(2) 0.0502(17) Uani 1 1 d . . . . .
H9A H 0.1989 1.7548 0.1703 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1620(4) 1.8316(4) 0.1211(2) 0.0522(18) Uani 1 1 d . . . . .
H10A H 0.1990 1.8701 0.1306 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1076(4) 1.8444(4) 0.0830(2) 0.0501(17) Uani 1 1 d . . . . .
C12 C 0.0537(5) 1.7838(5) 0.0720(3) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.0144 1.7895 0.0474 0.079 Uiso 1 1 calc R U . . .
C13 C 0.0581(5) 1.7167(5) 0.0970(3) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.0222 1.6771 0.0880 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3820(5) 1.8768(4) 0.0477(3) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.4422(7) 1.8905(6) 0.0167(4) 0.091(3) Uani 1 1 d . U . . .
H15A H 0.4271 1.9066 -0.0140 0.109 Uiso 1 1 calc R U . . .
C16 C 0.5242(7) 1.8816(7) 0.0288(4) 0.098(3) Uani 1 1 d . U . . .
H16A H 0.5630 1.8908 0.0065 0.118 Uiso 1 1 calc R U . . .
C17 C 0.5467(7) 1.8601(7) 0.0718(5) 0.114(4) Uani 1 1 d . U . . .
H17A H 0.6019 1.8540 0.0799 0.137 Uiso 1 1 calc R U . . .
C18 C 0.4915(7) 1.8466(7) 0.1048(4) 0.113(4) Uani 1 1 d . U . . .
H18A H 0.5089 1.8315 0.1353 0.136 Uiso 1 1 calc R U . . .
C19 C 0.4067(6) 1.8554(6) 0.0931(3) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.3685 1.8469 0.1159 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2546(6) 1.8325(5) 0.0001(3) 0.083(3) Uani 1 1 d . . . . .
H20A H 0.2946 1.7951 -0.0086 0.125 Uiso 1 1 calc R U . . .
H20B H 0.2105 1.8065 0.0146 0.125 Uiso 1 1 calc R U . . .
H20C H 0.2342 1.8596 -0.0277 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3586(5) 1.4374(5) 0.0531(3) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.4100 1.4533 0.0446 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2977(4) 1.4861(4) 0.0442(3) 0.0513(18) Uani 1 1 d . . . . .
C23 C 0.2100(4) 1.4667(4) 0.0520(2) 0.0437(16) Uani 1 1 d . . . . .
C24 C 0.1673(4) 1.4168(4) 0.0246(2) 0.0506(17) Uani 1 1 d . . . . .
C25 C 0.1746(4) 1.5086(4) 0.0940(2) 0.0450(16) Uani 1 1 d . . . . .
C26 C 0.3134(5) 1.5649(5) 0.0247(3) 0.077(3) Uani 1 1 d . . . . .
C27 C 0.4170(7) 1.6599(7) 0.0058(4) 0.108(3) Uani 1 1 d . U . . .
H27A H 0.3847 1.6990 0.0210 0.130 Uiso 1 1 calc R U . . .
H27B H 0.4743 1.6692 0.0139 0.130 Uiso 1 1 calc R U . . .
C28 C 0.4018(8) 1.6607(10) -0.0438(5) 0.153(5) Uani 1 1 d . U . . .
H28A H 0.4161 1.7106 -0.0561 0.230 Uiso 1 1 calc R U . . .
H28B H 0.4339 1.6213 -0.0580 0.230 Uiso 1 1 calc R U . . .
H28C H 0.3450 1.6509 -0.0510 0.230 Uiso 1 1 calc R U . . .
C29 C 0.3198(5) 1.2779(5) 0.1396(3) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.2975 1.2727 0.1691 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3180(5) 1.3499(5) 0.1188(3) 0.067(2) Uani 1 1 d . . . . .
H30A H 0.2939 1.3914 0.1338 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3526(4) 1.3605(4) 0.0751(3) 0.0545(18) Uani 1 1 d . . . . .
C32 C 0.3847(5) 1.2949(5) 0.0539(3) 0.080(3) Uani 1 1 d . . . . .
H32A H 0.4080 1.2984 0.0246 0.097 Uiso 1 1 calc R U . . .
C33 C 0.3811(6) 1.2246(5) 0.0773(3) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.4007 1.1809 0.0623 0.096 Uiso 1 1 calc R U . . .
C34 C 0.0845(4) 1.3885(4) 0.0348(2) 0.0512(18) Uani 1 1 d . . . . .
C35 C 0.0188(5) 1.4018(5) 0.0034(3) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.0270 1.4295 -0.0243 0.077 Uiso 1 1 calc R U . . .
C36 C -0.0585(6) 1.3752(6) 0.0117(3) 0.077(3) Uani 1 1 d . . . . .
H36A H -0.1021 1.3869 -0.0093 0.093 Uiso 1 1 calc R U . . .
C37 C -0.0701(5) 1.3319(6) 0.0508(4) 0.078(3) Uani 1 1 d . . . . .
H37A H -0.1216 1.3119 0.0559 0.093 Uiso 1 1 calc R U . . .
C38 C -0.0068(7) 1.3172(6) 0.0830(4) 0.089(3) Uani 1 1 d . . . . .
H38A H -0.0156 1.2881 0.1100 0.107 Uiso 1 1 calc R U . . .
C39 C 0.0705(5) 1.3458(5) 0.0752(3) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.1132 1.3362 0.0973 0.086 Uiso 1 1 calc R U . . .
C40 C 0.2024(6) 1.3822(5) -0.0190(3) 0.077(2) Uani 1 1 d . . . . .
H40A H 0.1632 1.3478 -0.0341 0.116 Uiso 1 1 calc R U . . .
H40B H 0.2155 1.4230 -0.0406 0.116 Uiso 1 1 calc R U . . .
H40C H 0.2511 1.3537 -0.0100 0.116 Uiso 1 1 calc R U . . .
C41 C -0.2874(4) 1.5117(4) 0.1559(2) 0.0556(19) Uani 1 1 d . . . . .
H41A H -0.3018 1.4652 0.1410 0.067 Uiso 1 1 calc R U . . .
C42 C -0.3492(4) 1.5547(4) 0.1711(2) 0.0491(17) Uani 1 1 d . . . . .
C43 C -0.3414(4) 1.6286(4) 0.1981(2) 0.0433(16) Uani 1 1 d . . . . .
C44 C -0.3368(4) 1.6972(5) 0.1766(2) 0.0539(18) Uani 1 1 d . . . . .
C45 C -0.3451(4) 1.6170(4) 0.2508(2) 0.0449(16) Uani 1 1 d . . . . .
C46 C -0.4328(5) 1.5276(5) 0.1586(3) 0.065(2) Uani 1 1 d . U . . .
C47 C -0.5729(5) 1.5689(6) 0.1531(4) 0.091(3) Uani 1 1 d . U . . .
H47A H -0.5922 1.5279 0.1733 0.109 Uiso 1 1 calc R U . . .
H47B H -0.5809 1.5527 0.1203 0.109 Uiso 1 1 calc R U . . .
C48 C -0.6178(6) 1.6404(7) 0.1611(5) 0.120(4) Uani 1 1 d . U . . .
H48A H -0.6749 1.6318 0.1539 0.180 Uiso 1 1 calc R U . . .
H48B H -0.6097 1.6559 0.1936 0.180 Uiso 1 1 calc R U . . .
H48C H -0.5985 1.6805 0.1409 0.180 Uiso 1 1 calc R U . . .
C49 C -0.0809(4) 1.5929(4) 0.1938(2) 0.0535(19) Uani 1 1 d . . . . .
H49A H -0.0588 1.6274 0.2162 0.064 Uiso 1 1 calc R U . . .
C50 C -0.1626(4) 1.5793(5) 0.1935(3) 0.059(2) Uani 1 1 d . . . . .
H50A H -0.1942 1.6034 0.2158 0.071 Uiso 1 1 calc R U . . .
C51 C -0.1988(4) 1.5294(4) 0.1601(2) 0.0480(17) Uani 1 1 d . . . . .
C52 C -0.1466(4) 1.4940(4) 0.1295(3) 0.0532(18) Uani 1 1 d . . . . .
H52A H -0.1675 1.4587 0.1072 0.064 Uiso 1 1 calc R U . . .
C53 C -0.0639(4) 1.5102(4) 0.1317(3) 0.0540(18) Uani 1 1 d . . . . .
H53A H -0.0308 1.4859 0.1103 0.065 Uiso 1 1 calc R U . . .
C54 C -0.3434(5) 1.7723(5) 0.2021(3) 0.065(2) Uani 1 1 d . . . . .
C55 C -0.4119(7) 1.7848(6) 0.2290(3) 0.091(3) Uani 1 1 d . U . . .
H55A H -0.4515 1.7465 0.2310 0.109 Uiso 1 1 calc R U . . .
C56 C -0.4202(10) 1.8562(10) 0.2529(5) 0.131(5) Uani 1 1 d . U . . .
H56A H -0.4658 1.8669 0.2702 0.157 Uiso 1 1 calc R U . . .
C57 C -0.3581(17) 1.9094(11) 0.2496(6) 0.177(10) Uani 1 1 d . . . . .
H57A H -0.3608 1.9543 0.2677 0.212 Uiso 1 1 calc R U . . .
C58 C -0.2960(15) 1.9012(9) 0.2230(7) 0.170(8) Uani 1 1 d . . . . .
H58A H -0.2582 1.9410 0.2202 0.204 Uiso 1 1 calc R U . . .
C59 C -0.2874(7) 1.8300(6) 0.1983(4) 0.106(4) Uani 1 1 d . . . . .
H59A H -0.2432 1.8227 0.1794 0.128 Uiso 1 1 calc R U . . .
C60 C -0.3287(7) 1.7018(6) 0.1231(3) 0.093(3) Uani 1 1 d . . . . .
H60A H -0.3262 1.7552 0.1136 0.139 Uiso 1 1 calc R U . . .
H60B H -0.2797 1.6757 0.1147 0.139 Uiso 1 1 calc R U . . .
H60C H -0.3749 1.6774 0.1073 0.139 Uiso 1 1 calc R U . . .
C61 C 0.2365(4) 1.5533(4) 0.3617(3) 0.0545(19) Uani 1 1 d . . . . .
H61A H 0.2234 1.5131 0.3819 0.065 Uiso 1 1 calc R U . . .
C62 C 0.1740(4) 1.5917(4) 0.3425(2) 0.0453(16) Uani 1 1 d . . . . .
C63 C 0.1796(4) 1.6603(4) 0.3097(2) 0.0456(16) Uani 1 1 d . . . . .
C64 C 0.2113(4) 1.7280(5) 0.3222(2) 0.0522(18) Uani 1 1 d . . . . .
C65 C 0.1521(6) 1.6384(7) 0.2593(3) 0.0918(13) Uani 1 1 d . U . . .
C66 C 0.0917(5) 1.5664(6) 0.3570(3) 0.069(2) Uani 1 1 d . . . . .
C67 C -0.0445(8) 1.6041(9) 0.3720(5) 0.145(5) Uani 1 1 d D U . . .
H67A H -0.0416 1.5600 0.3935 0.174 Uiso 1 1 calc R U . . .
H67B H -0.0663 1.6480 0.3888 0.174 Uiso 1 1 calc R U . . .
C68 C -0.0931(11) 1.5873(12) 0.3338(6) 0.207(8) Uani 1 1 d D U . . .
H68A H -0.1468 1.5750 0.3437 0.311 Uiso 1 1 calc R U . . .
H68B H -0.0959 1.6312 0.3129 0.311 Uiso 1 1 calc R U . . .
H68C H -0.0713 1.5435 0.3175 0.311 Uiso 1 1 calc R U . . .
C69 C 0.4413(4) 1.6013(5) 0.3134(3) 0.062(2) Uani 1 1 d . . . . .
H69A H 0.4620 1.6210 0.2858 0.075 Uiso 1 1 calc R U . . .
C70 C 0.3588(4) 1.5932(5) 0.3151(2) 0.061(2) Uani 1 1 d . . . . .
H70A H 0.3255 1.6066 0.2888 0.073 Uiso 1 1 calc R U . . .
C71 C 0.3241(4) 1.5650(4) 0.3557(3) 0.0517(18) Uani 1 1 d . . . . .
C72 C 0.3793(4) 1.5418(5) 0.3914(3) 0.064(2) Uani 1 1 d . . . . .
H72A H 0.3601 1.5188 0.4186 0.077 Uiso 1 1 calc R U . . .
C73 C 0.4613(5) 1.5519(5) 0.3878(3) 0.068(2) Uani 1 1 d . . . . .
H73A H 0.4960 1.5369 0.4133 0.081 Uiso 1 1 calc R U . . .
C74 C 0.2180(5) 1.7935(5) 0.2876(3) 0.058(2) Uani 1 1 d . . . . .
C75 C 0.2931(7) 1.8157(7) 0.2725(4) 0.100(3) Uani 1 1 d . U . . .
H75A H 0.3397 1.7881 0.2822 0.120 Uiso 1 1 calc R U . . .
C76 C 0.2989(8) 1.8806(8) 0.2421(4) 0.111(4) Uani 1 1 d . U . . .
H76A H 0.3492 1.8954 0.2311 0.133 Uiso 1 1 calc R U . . .
C77 C 0.2314(10) 1.9207(7) 0.2293(4) 0.106(4) Uani 1 1 d . . . . .
H77A H 0.2355 1.9638 0.2097 0.127 Uiso 1 1 calc R U . . .
C78 C 0.1590(9) 1.9000(6) 0.2439(4) 0.110(4) Uani 1 1 d . . . . .
H78A H 0.1128 1.9284 0.2345 0.131 Uiso 1 1 calc R U . . .
C79 C 0.1523(6) 1.8362(5) 0.2733(3) 0.079(3) Uani 1 1 d . . . . .
H79A H 0.1012 1.8223 0.2834 0.095 Uiso 1 1 calc R U . . .
C80 C 0.2424(6) 1.7487(6) 0.3723(3) 0.086(3) Uani 1 1 d . . . . .
H80A H 0.2626 1.8010 0.3728 0.129 Uiso 1 1 calc R U . . .
H80B H 0.1987 1.7443 0.3936 0.129 Uiso 1 1 calc R U . . .
H80C H 0.2856 1.7138 0.3821 0.129 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 O13 2.335(6) . ?
Cd1 N3 2.374(5) . ?
Cd1 O6 2.379(5) . ?
Cd1 O5 2.383(5) . ?
Cd1 N1 2.402(6) . ?
Cd1 O01 2.439(6) . ?
Cd1 O14 2.495(6) . ?
Cd1 C25 2.707(7) . ?
Cd1 C65 2.754(9) . ?
Cd2 O2 2.269(5) . ?
Cd2 O9 2.298(5) 2 ?
Cd2 N2 2.297(6) 1_565 ?
Cd2 N4 2.334(6) 2_655 ?
Cd2 O10 2.428(5) 2 ?
Cd2 O1 2.457(5) . ?
Cd2 C45 2.684(6) 2 ?
Cd2 C5 2.710(7) . ?
N01 C01 1.342(12) . ?
N01 C02 1.443(13) . ?
N01 C03 1.461(12) . ?
O01 C01 1.220(10) . ?
N1 C9 1.332(8) . ?
N1 C13 1.330(9) . ?
N2 C29 1.318(9) . ?
N2 C33 1.339(10) . ?
N2 Cd2 2.297(6) 1_545 ?
N3 C53 1.343(8) . ?
N3 C49 1.348(8) . ?
N4 C69 1.344(9) . ?
N4 C73 1.345(9) . ?
N4 Cd2 2.334(6) 2_645 ?
O1 C5 1.239(8) . ?
O2 C5 1.270(8) . ?
O3 C6 1.176(9) . ?
O4 C6 1.337(10) . ?
O4 C7 1.495(11) . ?
O5 C25 1.239(8) . ?
O6 C25 1.259(8) . ?
O7 C26 1.217(10) . ?
O8 C26 1.331(10) . ?
O8 C27 1.507(12) . ?
O9 C45 1.240(8) . ?
O9 Cd2 2.298(5) 2_545 ?
O10 C45 1.252(8) . ?
O10 Cd2 2.428(5) 2_545 ?
O11 C46 1.219(10) . ?
O12 C46 1.333(9) . ?
O12 C47 1.441(10) . ?
O13 C65 1.219(10) . ?
O14 C65 1.210(10) . ?
O15 C66 1.200(10) . ?
O16 C66 1.317(10) . ?
O16 C67 1.470(13) . ?
C1 C2 1.361(10) . ?
C1 C11 1.469(10) . ?
C2 C3 1.467(9) . ?
C2 C6 1.491(10) . ?
C3 C4 1.351(10) . ?
C3 C5 1.502(9) . ?
C4 C14 1.500(10) . ?
C4 C20 1.505(10) . ?
C7 C8 1.401(15) . ?
C9 C10 1.376(9) . ?
C10 C11 1.383(9) . ?
C11 C12 1.393(10) . ?
C12 C13 1.354(10) . ?
C14 C15 1.371(12) . ?
C14 C19 1.376(11) . ?
C15 C16 1.381(13) . ?
C16 C17 1.305(15) . ?
C17 C18 1.350(15) . ?
C18 C19 1.423(13) . ?
C21 C22 1.319(10) . ?
C21 C31 1.470(10) . ?
C22 C26 1.491(11) . ?
C22 C23 1.504(9) . ?
C23 C24 1.333(9) . ?
C23 C25 1.524(9) . ?
C24 C34 1.485(10) . ?
C24 C40 1.504(10) . ?
C27 C28 1.407(15) . ?
C29 C30 1.372(10) . ?
C30 C31 1.391(10) . ?
C31 C32 1.393(11) . ?
C32 C33 1.382(11) . ?
C34 C35 1.382(10) . ?
C34 C39 1.384(10) . ?
C35 C36 1.379(11) . ?
C36 C37 1.350(12) . ?
C37 C38 1.372(13) . ?
C38 C39 1.388(12) . ?
C41 C42 1.342(10) . ?
C41 C51 1.486(9) . ?
C42 C46 1.476(10) . ?
C42 C43 1.486(10) . ?
C43 C44 1.331(10) . ?
C43 C45 1.503(9) . ?
C44 C54 1.487(11) . ?
C44 C60 1.524(10) . ?
C45 Cd2 2.684(6) 2_545 ?
C47 C48 1.458(14) . ?
C49 C50 1.361(10) . ?
C50 C51 1.388(9) . ?
C51 C52 1.385(9) . ?
C52 C53 1.384(9) . ?
C54 C59 1.362(13) . ?
C54 C55 1.401(12) . ?
C55 C56 1.413(16) . ?
C56 C57 1.38(2) . ?
C57 C58 1.30(2) . ?
C58 C59 1.42(2) . ?
C61 C62 1.316(9) . ?
C61 C71 1.470(9) . ?
C62 C66 1.496(10) . ?
C62 C63 1.506(9) . ?
C63 C64 1.318(10) . ?
C63 C65 1.517(11) . ?
C64 C74 1.499(10) . ?
C64 C80 1.521(10) . ?
C67 C68 1.342(14) . ?
C69 C70 1.363(10) . ?
C70 C71 1.390(10) . ?
C71 C72 1.382(10) . ?
C72 C73 1.366(10) . ?
C74 C79 1.352(11) . ?
C74 C75 1.377(12) . ?
C75 C76 1.415(15) . ?
C76 C77 1.340(16) . ?
C77 C78 1.325(16) . ?
C78 C79 1.385(13) . ?

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
O13 Cd1 N3 134.2(2) . . ?
O13 Cd1 O6 91.49(19) . . ?
N3 Cd1 O6 132.29(18) . . ?
O13 Cd1 O5 145.44(19) . . ?
N3 Cd1 O5 80.34(17) . . ?
O6 Cd1 O5 54.93(16) . . ?
O13 Cd1 N1 90.9(2) . . ?
N3 Cd1 N1 94.9(2) . . ?
O6 Cd1 N1 97.74(19) . . ?
O5 Cd1 N1 86.49(18) . . ?
O13 Cd1 O01 94.5(2) . . ?
N3 Cd1 O01 81.0(2) . . ?
O6 Cd1 O01 82.7(2) . . ?
O5 Cd1 O01 89.4(2) . . ?
N1 Cd1 O01 174.6(2) . . ?
O13 Cd1 O14 52.1(2) . . ?
N3 Cd1 O14 82.22(19) . . ?
O6 Cd1 O14 142.37(18) . . ?
O5 Cd1 O14 162.39(18) . . ?
N1 Cd1 O14 92.6(2) . . ?
O01 Cd1 O14 90.3(2) . . ?
O13 Cd1 C25 119.0(2) . . ?
N3 Cd1 C25 106.1(2) . . ?
O6 Cd1 C25 27.71(18) . . ?
O5 Cd1 C25 27.24(17) . . ?
N1 Cd1 C25 93.04(19) . . ?
O01 Cd1 C25 84.9(2) . . ?
O14 Cd1 C25 169.5(2) . . ?
O13 Cd1 C65 26.1(2) . . ?
N3 Cd1 C65 108.1(2) . . ?
O6 Cd1 C65 116.8(2) . . ?
O5 Cd1 C65 171.5(2) . . ?
N1 Cd1 C65 93.2(3) . . ?
O01 Cd1 C65 91.3(3) . . ?
O14 Cd1 C65 26.1(2) . . ?
C25 Cd1 C65 144.5(3) . . ?
O2 Cd2 O9 108.93(19) . 2 ?
O2 Cd2 N2 110.1(2) . 1_565 ?
O9 Cd2 N2 128.7(2) 2 1_565 ?
O2 Cd2 N4 127.3(2) . 2_655 ?
O9 Cd2 N4 83.37(19) 2 2_655 ?
N2 Cd2 N4 98.0(2) 1_565 2_655 ?
O2 Cd2 O10 100.93(18) . 2 ?
O9 Cd2 O10 55.15(17) 2 2 ?
N2 Cd2 O10 85.68(19) 1_565 2 ?
N4 Cd2 O10 125.45(18) 2_655 2 ?
O2 Cd2 O1 54.93(17) . . ?
O9 Cd2 O1 143.18(18) 2 . ?
N2 Cd2 O1 87.32(19) 1_565 . ?
N4 Cd2 O1 84.19(18) 2_655 . ?
O10 Cd2 O1 150.22(17) 2 . ?
O2 Cd2 C45 108.41(18) . 2 ?
O9 Cd2 C45 27.44(19) 2 2 ?
N2 Cd2 C45 107.3(2) 1_565 2 ?
N4 Cd2 C45 104.1(2) 2_655 2 ?
O10 Cd2 C45 27.78(18) 2 2 ?
O1 Cd2 C45 161.71(19) . 2 ?
O2 Cd2 C5 27.79(18) . . ?
O9 Cd2 C5 128.9(2) 2 . ?
N2 Cd2 C5 100.3(2) 1_565 . ?
N4 Cd2 C5 105.8(2) 2_655 . ?
O10 Cd2 C5 127.2(2) 2 . ?
O1 Cd2 C5 27.18(17) . . ?
C45 Cd2 C5 135.6(2) 2 . ?
C01 N01 C02 120.3(9) . . ?
C01 N01 C03 122.0(10) . . ?
C02 N01 C03 117.7(9) . . ?
C01 O01 Cd1 127.4(7) . . ?
O01 C01 N01 123.4(10) . . ?
C9 N1 C13 116.0(6) . . ?
C9 N1 Cd1 124.8(4) . . ?
C13 N1 Cd1 119.1(5) . . ?
C29 N2 C33 116.4(7) . . ?
C29 N2 Cd2 125.5(5) . 1_545 ?
C33 N2 Cd2 118.0(5) . 1_545 ?
C53 N3 C49 116.1(6) . . ?
C53 N3 Cd1 121.4(4) . . ?
C49 N3 Cd1 122.2(4) . . ?
C69 N4 C73 115.5(6) . . ?
C69 N4 Cd2 122.3(5) . 2_645 ?
C73 N4 Cd2 122.1(5) . 2_645 ?
C5 O1 Cd2 87.9(4) . . ?
C5 O2 Cd2 95.8(4) . . ?
C6 O4 C7 117.5(8) . . ?
C25 O5 Cd1 91.1(4) . . ?
C25 O6 Cd1 90.8(4) . . ?
C26 O8 C27 118.4(7) . . ?
C45 O9 Cd2 93.9(4) . 2_545 ?
C45 O10 Cd2 87.6(4) . 2_545 ?
C46 O12 C47 120.1(7) . . ?
C65 O13 Cd1 96.5(6) . . ?
C65 O14 Cd1 89.0(5) . . ?
C66 O16 C67 117.5(9) . . ?
C2 C1 C11 128.8(7) . . ?
C1 C2 C3 125.2(6) . . ?
C1 C2 C6 115.5(7) . . ?
C3 C2 C6 119.2(7) . . ?
C4 C3 C2 124.6(6) . . ?
C4 C3 C5 119.8(6) . . ?
C2 C3 C5 115.5(6) . . ?
C3 C4 C14 120.7(6) . . ?
C3 C4 C20 123.4(7) . . ?
C14 C4 C20 115.9(7) . . ?
O1 C5 O2 121.3(6) . . ?
O1 C5 C3 121.7(6) . . ?
O2 C5 C3 117.0(6) . . ?
O1 C5 Cd2 64.9(4) . . ?
O2 C5 Cd2 56.4(3) . . ?
C3 C5 Cd2 173.2(5) . . ?
O3 C6 O4 121.8(8) . . ?
O3 C6 C2 128.0(8) . . ?
O4 C6 C2 110.1(7) . . ?
C8 C7 O4 107.2(11) . . ?
N1 C9 C10 123.7(6) . . ?
C11 C10 C9 120.0(6) . . ?
C10 C11 C12 115.6(7) . . ?
C10 C11 C1 123.5(6) . . ?
C12 C11 C1 120.9(6) . . ?
C13 C12 C11 120.4(7) . . ?
N1 C13 C12 124.2(7) . . ?
C15 C14 C19 116.8(9) . . ?
C15 C14 C4 122.7(8) . . ?
C19 C14 C4 120.4(8) . . ?
C14 C15 C16 123.2(10) . . ?
C17 C16 C15 119.3(11) . . ?
C16 C17 C18 121.4(12) . . ?
C17 C18 C19 120.2(11) . . ?
C14 C19 C18 119.1(9) . . ?
C22 C21 C31 126.0(7) . . ?
C21 C22 C26 120.4(7) . . ?
C21 C22 C23 123.5(7) . . ?
C26 C22 C23 116.1(6) . . ?
C24 C23 C22 122.6(6) . . ?
C24 C23 C25 123.2(6) . . ?
C22 C23 C25 114.3(6) . . ?
C23 C24 C34 124.0(6) . . ?
C23 C24 C40 121.2(7) . . ?
C34 C24 C40 114.7(7) . . ?
O5 C25 O6 123.1(6) . . ?
O5 C25 C23 119.5(6) . . ?
O6 C25 C23 117.4(6) . . ?
O5 C25 Cd1 61.6(3) . . ?
O6 C25 Cd1 61.5(4) . . ?
C23 C25 Cd1 177.8(5) . . ?
O7 C26 O8 123.3(8) . . ?
O7 C26 C22 123.5(7) . . ?
O8 C26 C22 113.1(7) . . ?
C28 C27 O8 103.9(11) . . ?
N2 C29 C30 124.2(7) . . ?
C29 C30 C31 119.7(7) . . ?
C30 C31 C32 116.8(7) . . ?
C30 C31 C21 122.1(7) . . ?
C32 C31 C21 121.0(7) . . ?
C33 C32 C31 118.7(8) . . ?
N2 C33 C32 124.1(8) . . ?
C35 C34 C39 117.5(7) . . ?
C35 C34 C24 121.0(7) . . ?
C39 C34 C24 121.5(7) . . ?
C36 C35 C34 122.1(8) . . ?
C37 C36 C35 119.3(9) . . ?
C36 C37 C38 120.7(8) . . ?
C37 C38 C39 119.9(8) . . ?
C38 C39 C34 120.5(8) . . ?
C42 C41 C51 127.8(7) . . ?
C41 C42 C46 117.2(7) . . ?
C41 C42 C43 126.0(6) . . ?
C46 C42 C43 116.7(6) . . ?
C44 C43 C42 122.3(6) . . ?
C44 C43 C45 124.9(7) . . ?
C42 C43 C45 112.7(6) . . ?
C43 C44 C54 123.1(6) . . ?
C43 C44 C60 120.4(7) . . ?
C54 C44 C60 116.4(7) . . ?
O9 C45 O10 123.0(6) . . ?
O9 C45 C43 118.1(6) . . ?
O10 C45 C43 118.8(6) . . ?
O9 C45 Cd2 58.6(3) . 2_545 ?
O10 C45 Cd2 64.6(3) . 2_545 ?
C43 C45 Cd2 175.4(5) . 2_545 ?
O11 C46 O12 122.2(8) . . ?
O11 C46 C42 126.2(8) . . ?
O12 C46 C42 111.6(7) . . ?
O12 C47 C48 108.2(8) . . ?
N3 C49 C50 124.4(6) . . ?
C49 C50 C51 120.0(6) . . ?
C52 C51 C50 116.0(6) . . ?
C52 C51 C41 119.5(6) . . ?
C50 C51 C41 124.6(6) . . ?
C51 C52 C53 121.2(7) . . ?
N3 C53 C52 122.2(6) . . ?
C59 C54 C55 119.4(10) . . ?
C59 C54 C44 122.2(9) . . ?
C55 C54 C44 118.3(8) . . ?
C54 C55 C56 119.4(12) . . ?
C57 C56 C55 117.3(15) . . ?
C58 C57 C56 125(2) . . ?
C57 C58 C59 118(2) . . ?
C54 C59 C58 120.6(15) . . ?
C62 C61 C71 129.1(7) . . ?
C61 C62 C66 115.9(7) . . ?
C61 C62 C63 125.4(6) . . ?
C66 C62 C63 118.6(6) . . ?
C64 C63 C62 124.4(6) . . ?
C64 C63 C65 124.5(7) . . ?
C62 C63 C65 110.8(7) . . ?
C63 C64 C74 122.1(6) . . ?
C63 C64 C80 124.5(7) . . ?
C74 C64 C80 113.4(7) . . ?
O14 C65 O13 122.1(9) . . ?
O14 C65 C63 118.9(8) . . ?
O13 C65 C63 118.9(8) . . ?
O14 C65 Cd1 64.9(5) . . ?
O13 C65 Cd1 57.4(5) . . ?
C63 C65 Cd1 171.6(8) . . ?
O15 C66 O16 123.7(8) . . ?
O15 C66 C62 122.7(8) . . ?
O16 C66 C62 113.6(8) . . ?
C68 C67 O16 108.7(12) . . ?
N4 C69 C70 124.1(7) . . ?
C69 C70 C71 120.6(7) . . ?
C72 C71 C70 115.0(6) . . ?
C72 C71 C61 119.1(6) . . ?
C70 C71 C61 125.7(6) . . ?
C73 C72 C71 121.5(7) . . ?
N4 C73 C72 123.1(7) . . ?
C79 C74 C75 118.0(9) . . ?
C79 C74 C64 121.4(8) . . ?
C75 C74 C64 120.4(8) . . ?
C74 C75 C76 119.6(11) . . ?
C77 C76 C75 119.5(11) . . ?
C78 C77 C76 121.3(12) . . ?
C77 C78 C79 119.8(12) . . ?
C74 C79 C78 121.7(10) . . ?

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 O01 C01 N01 174.6(7) . . . . ?
C02 N01 C01 O01 0.3(16) . . . . ?
C03 N01 C01 O01 179.1(9) . . . . ?
C11 C1 C2 C3 4.7(12) . . . . ?
C11 C1 C2 C6 -176.4(7) . . . . ?
C1 C2 C3 C4 63.5(10) . . . . ?
C6 C2 C3 C4 -115.4(8) . . . . ?
C1 C2 C3 C5 -115.6(8) . . . . ?
C6 C2 C3 C5 65.5(8) . . . . ?
C2 C3 C4 C14 -178.1(6) . . . . ?
C5 C3 C4 C14 1.0(10) . . . . ?
C2 C3 C4 C20 2.1(11) . . . . ?
C5 C3 C4 C20 -178.9(7) . . . . ?
Cd2 O1 C5 O2 3.3(6) . . . . ?
Cd2 O1 C5 C3 -178.1(6) . . . . ?
Cd2 O2 C5 O1 -3.6(7) . . . . ?
Cd2 O2 C5 C3 177.8(5) . . . . ?
C4 C3 C5 O1 55.5(9) . . . . ?
C2 C3 C5 O1 -125.3(7) . . . . ?
C4 C3 C5 O2 -125.9(7) . . . . ?
C2 C3 C5 O2 53.3(8) . . . . ?
C7 O4 C6 O3 5.2(14) . . . . ?
C7 O4 C6 C2 -171.3(8) . . . . ?
C1 C2 C6 O3 9.2(12) . . . . ?
C3 C2 C6 O3 -171.9(8) . . . . ?
C1 C2 C6 O4 -174.5(7) . . . . ?
C3 C2 C6 O4 4.4(10) . . . . ?
C6 O4 C7 C8 -89.3(14) . . . . ?
C13 N1 C9 C10 -0.2(11) . . . . ?
Cd1 N1 C9 C10 175.6(5) . . . . ?
N1 C9 C10 C11 -0.1(11) . . . . ?
C9 C10 C11 C12 1.2(11) . . . . ?
C9 C10 C11 C1 179.2(7) . . . . ?
C2 C1 C11 C10 36.8(12) . . . . ?
C2 C1 C11 C12 -145.3(8) . . . . ?
C10 C11 C12 C13 -2.0(12) . . . . ?
C1 C11 C12 C13 179.9(8) . . . . ?
C9 N1 C13 C12 -0.7(12) . . . . ?
Cd1 N1 C13 C12 -176.8(7) . . . . ?
C11 C12 C13 N1 1.8(14) . . . . ?
C3 C4 C14 C15 -108.5(9) . . . . ?
C20 C4 C14 C15 71.3(11) . . . . ?
C3 C4 C14 C19 67.0(11) . . . . ?
C20 C4 C14 C19 -113.2(9) . . . . ?
C19 C14 C15 C16 2.0(15) . . . . ?
C4 C14 C15 C16 177.6(9) . . . . ?
C14 C15 C16 C17 -0.9(17) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C15 C14 C19 C18 -1.9(14) . . . . ?
C4 C14 C19 C18 -177.6(9) . . . . ?
C17 C18 C19 C14 0.9(18) . . . . ?
C31 C21 C22 C26 175.6(8) . . . . ?
C31 C21 C22 C23 -5.2(13) . . . . ?
C21 C22 C23 C24 -71.4(10) . . . . ?
C26 C22 C23 C24 107.9(8) . . . . ?
C21 C22 C23 C25 108.4(8) . . . . ?
C26 C22 C23 C25 -72.3(8) . . . . ?
C22 C23 C24 C34 171.8(7) . . . . ?
C25 C23 C24 C34 -7.9(11) . . . . ?
C22 C23 C24 C40 -5.7(11) . . . . ?
C25 C23 C24 C40 174.5(7) . . . . ?
Cd1 O5 C25 O6 -3.0(7) . . . . ?
Cd1 O5 C25 C23 177.8(5) . . . . ?
Cd1 O6 C25 O5 3.0(7) . . . . ?
Cd1 O6 C25 C23 -177.8(5) . . . . ?
C24 C23 C25 O5 -32.3(10) . . . . ?
C22 C23 C25 O5 148.0(6) . . . . ?
C24 C23 C25 O6 148.5(7) . . . . ?
C22 C23 C25 O6 -31.3(8) . . . . ?
C27 O8 C26 O7 1.6(16) . . . . ?
C27 O8 C26 C22 -173.8(8) . . . . ?
C21 C22 C26 O7 -178.3(10) . . . . ?
C23 C22 C26 O7 2.4(14) . . . . ?
C21 C22 C26 O8 -2.9(12) . . . . ?
C23 C22 C26 O8 177.8(7) . . . . ?
C26 O8 C27 C28 -80.2(12) . . . . ?
C33 N2 C29 C30 -1.6(12) . . . . ?
Cd2 N2 C29 C30 174.9(6) 1_545 . . . ?
N2 C29 C30 C31 -1.5(13) . . . . ?
C29 C30 C31 C32 2.5(12) . . . . ?
C29 C30 C31 C21 -174.8(8) . . . . ?
C22 C21 C31 C30 -54.5(12) . . . . ?
C22 C21 C31 C32 128.2(9) . . . . ?
C30 C31 C32 C33 -0.6(13) . . . . ?
C21 C31 C32 C33 176.7(8) . . . . ?
C29 N2 C33 C32 3.7(13) . . . . ?
Cd2 N2 C33 C32 -173.0(8) 1_545 . . . ?
C31 C32 C33 N2 -2.6(15) . . . . ?
C23 C24 C34 C35 119.6(8) . . . . ?
C40 C24 C34 C35 -62.7(10) . . . . ?
C23 C24 C34 C39 -62.7(11) . . . . ?
C40 C24 C34 C39 115.0(8) . . . . ?
C39 C34 C35 C36 1.2(12) . . . . ?
C24 C34 C35 C36 179.0(8) . . . . ?
C34 C35 C36 C37 -3.0(13) . . . . ?
C35 C36 C37 C38 2.8(14) . . . . ?
C36 C37 C38 C39 -1.1(15) . . . . ?
C37 C38 C39 C34 -0.7(14) . . . . ?
C35 C34 C39 C38 0.6(12) . . . . ?
C24 C34 C39 C38 -177.2(8) . . . . ?
C51 C41 C42 C46 174.4(7) . . . . ?
C51 C41 C42 C43 -3.5(12) . . . . ?
C41 C42 C43 C44 87.6(9) . . . . ?
C46 C42 C43 C44 -90.3(9) . . . . ?
C41 C42 C43 C45 -96.3(8) . . . . ?
C46 C42 C43 C45 85.8(7) . . . . ?
C42 C43 C44 C54 169.1(6) . . . . ?
C45 C43 C44 C54 -6.5(11) . . . . ?
C42 C43 C44 C60 -7.8(11) . . . . ?
C45 C43 C44 C60 176.6(7) . . . . ?
Cd2 O9 C45 O10 6.4(7) 2_545 . . . ?
Cd2 O9 C45 C43 -176.2(5) 2_545 . . . ?
Cd2 O10 C45 O9 -6.0(7) 2_545 . . . ?
Cd2 O10 C45 C43 176.6(6) 2_545 . . . ?
C44 C43 C45 O9 137.7(7) . . . . ?
C42 C43 C45 O9 -38.3(8) . . . . ?
C44 C43 C45 O10 -44.9(10) . . . . ?
C42 C43 C45 O10 139.2(6) . . . . ?
C47 O12 C46 O11 -3.6(13) . . . . ?
C47 O12 C46 C42 179.2(7) . . . . ?
C41 C42 C46 O11 19.5(13) . . . . ?
C43 C42 C46 O11 -162.4(9) . . . . ?
C41 C42 C46 O12 -163.4(7) . . . . ?
C43 C42 C46 O12 14.7(10) . . . . ?
C46 O12 C47 C48 -178.3(9) . . . . ?
C53 N3 C49 C50 -0.2(11) . . . . ?
Cd1 N3 C49 C50 -174.6(6) . . . . ?
N3 C49 C50 C51 -1.2(12) . . . . ?
C49 C50 C51 C52 2.3(11) . . . . ?
C49 C50 C51 C41 -178.6(7) . . . . ?
C42 C41 C51 C52 -158.2(8) . . . . ?
C42 C41 C51 C50 22.8(12) . . . . ?
C50 C51 C52 C53 -2.2(11) . . . . ?
C41 C51 C52 C53 178.7(7) . . . . ?
C49 N3 C53 C52 0.3(10) . . . . ?
Cd1 N3 C53 C52 174.8(5) . . . . ?
C51 C52 C53 N3 0.9(12) . . . . ?
C43 C44 C54 C59 129.0(9) . . . . ?
C60 C44 C54 C59 -54.0(11) . . . . ?
C43 C44 C54 C55 -54.2(11) . . . . ?
C60 C44 C54 C55 122.7(9) . . . . ?
C59 C54 C55 C56 -2.1(14) . . . . ?
C44 C54 C55 C56 -179.0(9) . . . . ?
C54 C55 C56 C57 -2.0(19) . . . . ?
C55 C56 C57 C58 6(3) . . . . ?
C56 C57 C58 C59 -5(3) . . . . ?
C55 C54 C59 C58 2.8(15) . . . . ?
C44 C54 C59 C58 179.6(10) . . . . ?
C57 C58 C59 C54 1(2) . . . . ?
C71 C61 C62 C66 -178.4(8) . . . . ?
C71 C61 C62 C63 -1.8(13) . . . . ?
C61 C62 C63 C64 -65.2(10) . . . . ?
C66 C62 C63 C64 111.4(8) . . . . ?
C61 C62 C63 C65 108.8(8) . . . . ?
C66 C62 C63 C65 -74.6(9) . . . . ?
C62 C63 C64 C74 177.7(7) . . . . ?
C65 C63 C64 C74 4.5(12) . . . . ?
C62 C63 C64 C80 -3.8(12) . . . . ?
C65 C63 C64 C80 -177.0(8) . . . . ?
Cd1 O14 C65 O13 5.3(12) . . . . ?
Cd1 O14 C65 C63 -171.7(9) . . . . ?
Cd1 O13 C65 O14 -5.7(13) . . . . ?
Cd1 O13 C65 C63 171.3(9) . . . . ?
C64 C63 C65 O14 -108.2(11) . . . . ?
C62 C63 C65 O14 77.8(12) . . . . ?
C64 C63 C65 O13 74.8(14) . . . . ?
C62 C63 C65 O13 -99.2(11) . . . . ?
C67 O16 C66 O15 4.7(16) . . . . ?
C67 O16 C66 C62 -177.4(9) . . . . ?
C61 C62 C66 O15 -31.6(13) . . . . ?
C63 C62 C66 O15 151.5(9) . . . . ?
C61 C62 C66 O16 150.4(8) . . . . ?
C63 C62 C66 O16 -26.5(11) . . . . ?
C66 O16 C67 C68 -95.7(17) . . . . ?
C73 N4 C69 C70 2.0(12) . . . . ?
Cd2 N4 C69 C70 179.2(6) 2_645 . . . ?
N4 C69 C70 C71 0.9(13) . . . . ?
C69 C70 C71 C72 -4.2(12) . . . . ?
C69 C70 C71 C61 -179.7(8) . . . . ?
C62 C61 C71 C72 154.1(8) . . . . ?
C62 C61 C71 C70 -30.5(13) . . . . ?
C70 C71 C72 C73 4.8(12) . . . . ?
C61 C71 C72 C73 -179.5(8) . . . . ?
C69 N4 C73 C72 -1.5(12) . . . . ?
Cd2 N4 C73 C72 -178.6(7) 2_645 . . . ?
C71 C72 C73 N4 -2.0(14) . . . . ?
C63 C64 C74 C79 76.0(10) . . . . ?
C80 C64 C74 C79 -102.7(9) . . . . ?
C63 C64 C74 C75 -109.3(9) . . . . ?
C80 C64 C74 C75 72.0(10) . . . . ?
C79 C74 C75 C76 -1.2(14) . . . . ?
C64 C74 C75 C76 -176.1(9) . . . . ?
C74 C75 C76 C77 1.4(17) . . . . ?
C75 C76 C77 C78 -1.0(18) . . . . ?
C76 C77 C78 C79 0.4(18) . . . . ?
C75 C74 C79 C78 0.6(14) . . . . ?
C64 C74 C79 C78 175.4(8) . . . . ?
C77 C78 C79 C74 -0.2(16) . . . . ?

_refine_diff_density_max         1.390
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.092

_shelxl_version_number           2014-3



