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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2110413'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H34 Cd N5 O13'
_chemical_formula_sum            'C52 H34 Cd N5 O13'
_chemical_formula_weight         1049.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.0583(10)
_cell_length_b                   13.6049(9)
_cell_length_c                   23.4146(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.508(4)
_cell_angle_gamma                90
_cell_volume                     4599.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.105
_cell_measurement_theta_min      2.821
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33566
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         2.889
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4978
_reflns_number_total             5724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+4.7469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N3-C28
 1.45 with sigma of 0.01
 O7-C26
 1.25 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: N3(0.5) C26(0.5) H26(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
4.a Riding coordinates:
 O6(H6), C11(H11)
4.b Ternary CH refined with riding coordinates:
 C26(H26)
4.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C10(H10), C16(H16), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24)
4.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.13740(2) 0.0000 0.03397(10) Uani 1 2 d S T P . .
O1 O -0.24765(16) 0.27689(18) -0.07196(9) 0.0596(6) Uani 1 1 d . . . . .
O7 O 0.2500 0.3090(2) 0.0000 0.0709(9) Uani 1 2 d DS T P . .
O2 O -0.09158(17) 0.03774(18) -0.13612(10) 0.0656(6) Uani 1 1 d . . . . .
O3 O 0.17365(14) 0.15145(13) -0.11221(8) 0.0465(5) Uani 1 1 d . . . . .
O4 O 0.18442(14) 0.01062(14) -0.06580(8) 0.0447(4) Uani 1 1 d . . . . .
O5 O 0.0174(2) -0.1879(3) -0.36752(13) 0.0984(11) Uani 1 1 d . . . . .
O6 O -0.0766(2) -0.2217(2) -0.31382(13) 0.0944(11) Uani 1 1 d . . . . .
H6 H -0.0935 -0.2646 -0.3392 0.142 Uiso 1 1 d R U . . .
N1 N 0.11222(14) 0.16432(16) 0.02339(10) 0.0388(4) Uani 1 1 d . . . . .
N2 N -0.17150(14) 0.15617(17) -0.10444(10) 0.0399(5) Uani 1 1 d . . . . .
N3 N 0.2937(4) 0.4734(5) 0.0093(3) 0.0691(15) Uani 0.5 1 d D U P . .
C1 C 0.11046(19) 0.2254(2) 0.06784(13) 0.0483(6) Uani 1 1 d . . . . .
H1 H 0.1663 0.2479 0.0929 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0294(2) 0.2559(3) 0.07765(15) 0.0570(7) Uani 1 1 d . . . . .
H2 H 0.0302 0.2990 0.1086 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0536(2) 0.2217(2) 0.04081(14) 0.0519(7) Uani 1 1 d . . . . .
H3 H -0.1093 0.2417 0.0468 0.062 Uiso 1 1 calc R U . . .
C4 C -0.05357(17) 0.15766(19) -0.00501(11) 0.0381(5) Uani 1 1 d . . . . .
C5 C 0.03179(17) 0.13111(18) -0.01162(11) 0.0369(5) Uani 1 1 d . . . . .
H5 H 0.0331 0.0878 -0.0421 0.044 Uiso 1 1 calc R U . . .
C6 C -0.14166(18) 0.1133(2) -0.04380(12) 0.0455(6) Uani 1 1 d . . . . .
H6A H -0.1327 0.0431 -0.0470 0.055 Uiso 1 1 calc R U . . .
H6B H -0.1905 0.1226 -0.0248 0.055 Uiso 1 1 calc R U . . .
C7 C -0.14085(18) 0.1091(2) -0.14836(12) 0.0429(6) Uani 1 1 d . . . . .
C8 C -0.22821(17) 0.2384(2) -0.11341(11) 0.0409(5) Uani 1 1 d . . . . .
C9 C -0.26441(16) 0.27475(18) -0.17511(11) 0.0374(5) Uani 1 1 d . . . . .
C10 C -0.3259(2) 0.3516(2) -0.18788(13) 0.0488(7) Uani 1 1 d . . . . .
H10 H -0.3464 0.3794 -0.1576 0.059 Uiso 1 1 calc R U . . .
C11 C -0.3582(2) 0.3887(2) -0.24621(13) 0.0495(7) Uani 1 1 d . . . . .
H11 H -0.4002 0.4405 -0.2544 0.059 Uiso 1 1 d R U . . .
C12 C -0.17215(17) 0.15114(18) -0.20902(12) 0.0386(5) Uani 1 1 d . . . . .
C13 C -0.23400(15) 0.23124(17) -0.22064(10) 0.0335(5) Uani 1 1 d . . . . .
C14 C 0.16398(16) 0.05967(18) -0.11276(10) 0.0357(5) Uani 1 1 d . . . . .
C15 C 0.12450(16) 0.00406(18) -0.17014(10) 0.0365(5) Uani 1 1 d . . . . .
C16 C 0.06591(19) -0.0719(2) -0.16794(11) 0.0431(6) Uani 1 1 d . . . . .
H16 H 0.0553 -0.0877 -0.1318 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0218(2) -0.1260(2) -0.21862(13) 0.0461(6) Uani 1 1 d . . . . .
H17 H -0.0196 -0.1754 -0.2160 0.055 Uiso 1 1 calc R U . . .
C18 C 0.03860(18) -0.1074(2) -0.27250(12) 0.0421(6) Uani 1 1 d . . . . .
C19 C 0.10117(18) -0.03135(19) -0.27676(11) 0.0400(5) Uani 1 1 d . . . . .
C20 C 0.14472(17) 0.02573(18) -0.22471(11) 0.0373(5) Uani 1 1 d . . . . .
C21 C 0.2095(2) 0.0990(2) -0.22873(14) 0.0498(6) Uani 1 1 d . . . . .
H21 H 0.2388 0.1356 -0.1951 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2299(3) 0.1167(2) -0.28086(17) 0.0615(8) Uani 1 1 d . . . . .
H22 H 0.2723 0.1655 -0.2826 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1871(3) 0.0617(3) -0.33177(15) 0.0623(8) Uani 1 1 d . . . . .
H23 H 0.2018 0.0739 -0.3671 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1243(2) -0.0093(2) -0.33021(13) 0.0526(7) Uani 1 1 d . . . . .
H24 H 0.0959 -0.0441 -0.3647 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0094(2) -0.1723(2) -0.32398(14) 0.0521(7) Uani 1 1 d . . . . .
C26 C 0.3088(4) 0.3694(4) 0.0141(3) 0.0563(15) Uani 0.5 1 d D U P . .
H26 H 0.3036 0.3698 0.0549 0.068 Uiso 0.5 1 calc R U P . .
C28 C 0.3728(7) 0.5306(9) 0.0256(6) 0.121(4) Uani 0.5 1 d D U P . .
H28A H 0.3787 0.5665 -0.0084 0.181 Uiso 0.5 1 calc R U P . .
H28B H 0.4259 0.4891 0.0403 0.181 Uiso 0.5 1 calc R U P . .
H28C H 0.3687 0.5758 0.0562 0.181 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.334(3) . ?
Cd1 O3 2.5583(19) . ?
Cd1 O3 2.5584(19) 2 ?
Cd1 O4 2.3365(19) . ?
Cd1 O4 2.3366(19) 2 ?
Cd1 N1 2.320(2) . ?
Cd1 N1 2.320(2) 2 ?
O1 C8 1.210(3) . ?
O7 C26 1.184(6) . ?
O7 C26 1.184(6) 2 ?
O2 C7 1.206(3) . ?
O3 C14 1.257(3) . ?
O4 C14 1.248(3) . ?
O5 C25 1.216(4) . ?
O6 H6 0.8202 . ?
O6 C25 1.292(4) . ?
N1 C1 1.338(3) . ?
N1 C5 1.334(3) . ?
N2 C6 1.482(3) . ?
N2 C7 1.396(4) . ?
N2 C8 1.387(3) . ?
N3 N3 1.263(12) 2 ?
N3 C26 1.433(8) . ?
N3 C28 1.382(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 C5 1.385(4) . ?
C4 C6 1.505(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.479(4) . ?
C8 C9 1.477(3) . ?
C9 C10 1.371(4) . ?
C9 C13 1.405(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(4) . ?
C11 H11 0.9299 . ?
C11 C12 1.369(4) 7_454 ?
C12 C11 1.369(4) 7_454 ?
C12 C13 1.409(3) . ?
C13 C13 1.417(5) 7_454 ?
C14 C15 1.509(3) . ?
C15 C16 1.369(4) . ?
C15 C20 1.426(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C18 C19 1.422(4) . ?
C18 C25 1.504(4) . ?
C19 C20 1.437(3) . ?
C19 C24 1.423(4) . ?
C20 C21 1.416(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(5) . ?
C24 H24 0.9300 . ?
C26 C26 1.706(13) 2 ?
C26 H26 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O3 85.72(4) . 2 ?
O7 Cd1 O3 85.72(4) . . ?
O7 Cd1 O4 137.58(4) . . ?
O7 Cd1 O4 137.58(4) . 2 ?
O3 Cd1 O3 171.43(8) . 2 ?
O4 Cd1 O3 135.62(6) 2 . ?
O4 Cd1 O3 52.81(6) 2 2 ?
O4 Cd1 O3 135.62(6) . 2 ?
O4 Cd1 O3 52.81(6) . . ?
O4 Cd1 O4 84.84(9) . 2 ?
N1 Cd1 O7 80.92(6) 2 . ?
N1 Cd1 O7 80.92(6) . . ?
N1 Cd1 O3 85.23(7) 2 . ?
N1 Cd1 O3 93.41(7) . . ?
N1 Cd1 O3 93.42(7) 2 2 ?
N1 Cd1 O3 85.23(7) . 2 ?
N1 Cd1 O4 101.51(7) . 2 ?
N1 Cd1 O4 101.51(7) 2 . ?
N1 Cd1 O4 91.91(7) . . ?
N1 Cd1 O4 91.92(7) 2 2 ?
N1 Cd1 N1 161.84(11) . 2 ?
C26 O7 Cd1 133.9(3) 2 . ?
C26 O7 Cd1 133.9(3) . . ?
C26 O7 C26 92.2(7) 2 . ?
C14 O3 Cd1 87.31(14) . . ?
C14 O4 Cd1 97.95(15) . . ?
C25 O6 H6 109.5 . . ?
C1 N1 Cd1 119.88(17) . . ?
C5 N1 Cd1 121.22(17) . . ?
C5 N1 C1 118.2(2) . . ?
C7 N2 C6 116.8(2) . . ?
C8 N2 C6 118.0(2) . . ?
C8 N2 C7 125.2(2) . . ?
N3 N3 C26 98.9(4) 2 . ?
N3 N3 C28 145.8(6) 2 . ?
C28 N3 C26 115.4(7) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C6 121.8(2) . . ?
C5 C4 C6 121.0(2) . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C4 113.3(2) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6A 108.9 . . ?
C4 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 N2 120.3(3) . . ?
O2 C7 C12 123.1(3) . . ?
N2 C7 C12 116.6(2) . . ?
O1 C8 N2 120.4(2) . . ?
O1 C8 C9 122.3(3) . . ?
N2 C8 C9 117.3(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 C13 120.1(2) . . ?
C13 C9 C8 119.5(2) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(2) 7_454 . ?
C12 C11 H11 119.9 7_454 . ?
C11 C12 C7 119.9(2) 7_454 . ?
C11 C12 C13 120.3(2) 7_454 . ?
C13 C12 C7 119.8(2) . . ?
C9 C13 C12 121.3(2) . . ?
C9 C13 C13 119.4(3) . 7_454 ?
C12 C13 C13 119.3(3) . 7_454 ?
O3 C14 C15 121.5(2) . . ?
O4 C14 O3 121.6(2) . . ?
O4 C14 C15 116.9(2) . . ?
C16 C15 C14 116.1(2) . . ?
C16 C15 C20 119.6(2) . . ?
C20 C15 C14 124.3(2) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 C25 117.0(3) . . ?
C19 C18 C25 123.3(3) . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 C24 123.2(2) . . ?
C24 C19 C20 117.7(3) . . ?
C15 C20 C19 119.1(2) . . ?
C21 C20 C15 122.1(2) . . ?
C21 C20 C19 118.7(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
O5 C25 O6 121.8(3) . . ?
O5 C25 C18 125.2(3) . . ?
O6 C25 C18 112.4(3) . . ?
O7 C26 N3 125.0(6) . . ?
O7 C26 C26 43.9(3) . 2 ?
O7 C26 H26 90.9 . . ?
N3 C26 C26 81.1(4) . 2 ?
N3 C26 H26 90.9 . . ?
C26 C26 H26 90.9 2 . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O7 C26 N3 178.7(4) . . . . ?
Cd1 O7 C26 C26 180.001(1) . . . 2 ?
Cd1 O3 C14 O4 5.7(2) . . . . ?
Cd1 O3 C14 C15 -176.1(2) . . . . ?
Cd1 O4 C14 O3 -6.3(3) . . . . ?
Cd1 O4 C14 C15 175.43(18) . . . . ?
Cd1 N1 C1 C2 169.6(3) . . . . ?
Cd1 N1 C5 C4 -169.66(18) . . . . ?
O1 C8 C9 C10 -3.3(4) . . . . ?
O1 C8 C9 C13 175.5(3) . . . . ?
O2 C7 C12 C11 -2.8(4) . . . 7_454 ?
O2 C7 C12 C13 176.3(3) . . . . ?
O3 C14 C15 C16 -140.8(3) . . . . ?
O3 C14 C15 C20 39.4(4) . . . . ?
O4 C14 C15 C16 37.5(3) . . . . ?
O4 C14 C15 C20 -142.3(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N2 C7 C12 C11 177.3(3) . . . 7_454 ?
N2 C7 C12 C13 -3.5(4) . . . . ?
N2 C8 C9 C10 175.5(2) . . . . ?
N2 C8 C9 C13 -5.7(3) . . . . ?
N3 N3 C26 O7 3.4(11) 2 . . . ?
N3 N3 C26 C26 2.5(8) 2 . . 2 ?
C1 N1 C5 C4 1.0(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C6 176.0(3) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C6 N2 106.4(3) . . . . ?
C5 N1 C1 C2 -1.2(4) . . . . ?
C5 C4 C6 N2 -77.6(3) . . . . ?
C6 N2 C7 O2 -0.9(4) . . . . ?
C6 N2 C7 C12 179.0(2) . . . . ?
C6 N2 C8 O1 4.4(4) . . . . ?
C6 N2 C8 C9 -174.4(2) . . . . ?
C6 C4 C5 N1 -176.6(2) . . . . ?
C7 N2 C6 C4 92.2(3) . . . . ?
C7 N2 C8 O1 -176.5(3) . . . . ?
C7 N2 C8 C9 4.6(4) . . . . ?
C7 C12 C13 C9 2.3(4) . . . . ?
C7 C12 C13 C13 -177.9(3) . . . 7_454 ?
C8 N2 C6 C4 -88.7(3) . . . . ?
C8 N2 C7 O2 -179.9(3) . . . . ?
C8 N2 C7 C12 -0.1(4) . . . . ?
C8 C9 C10 C11 177.8(3) . . . . ?
C8 C9 C13 C12 2.4(4) . . . . ?
C8 C9 C13 C13 -177.5(3) . . . 7_454 ?
C9 C10 C11 C12 -0.6(5) . . . 7_454 ?
C10 C9 C13 C12 -178.9(3) . . . . ?
C10 C9 C13 C13 1.3(4) . . . 7_454 ?
C11 C12 C13 C9 -178.5(3) 7_454 . . . ?
C11 C12 C13 C13 1.3(4) 7_454 . . 7_454 ?
C13 C9 C10 C11 -0.9(4) . . . . ?
C14 C15 C16 C17 177.1(2) . . . . ?
C14 C15 C20 C19 -178.7(2) . . . . ?
C14 C15 C20 C21 4.1(4) . . . . ?
C15 C16 C17 C18 2.6(4) . . . . ?
C15 C20 C21 C22 178.1(3) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
C16 C15 C20 C21 -175.6(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C25 177.6(3) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C17 C18 C19 C24 178.2(3) . . . . ?
C17 C18 C25 O5 -155.7(4) . . . . ?
C17 C18 C25 O6 15.4(4) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C18 C19 C20 C21 177.7(2) . . . . ?
C18 C19 C24 C23 -177.5(3) . . . . ?
C19 C18 C25 O5 22.4(5) . . . . ?
C19 C18 C25 O6 -166.5(3) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C15 C16 C17 -3.1(4) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C19 -1.2(5) . . . . ?
C24 C19 C20 C15 -178.7(2) . . . . ?
C24 C19 C20 C21 -1.4(4) . . . . ?
C25 C18 C19 C20 -179.0(2) . . . . ?
C25 C18 C19 C24 0.1(4) . . . . ?
C26 O7 C26 N3 -1.3(4) 2 . . . ?
C28 N3 C26 O7 -176.9(8) . . . . ?
C28 N3 C26 C26 -177.8(8) . . . 2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20210625_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2110414'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 Cd N4 O8, C3 N O'
_chemical_formula_sum            'C41 H22 Cd N5 O9'
_chemical_formula_weight         841.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.383(4)
_cell_length_b                   20.776(4)
_cell_length_c                   16.393(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6942(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.833
_cell_measurement_theta_min      2.527
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            89401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.841
_diffrn_reflns_theta_max         19.841
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2785
_reflns_number_total             3156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+39.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C39-O10
 1.22 with sigma of 0.02
 C39-N5
 1.36 with sigma of 0.02
 N5-C41
 1.45 with sigma of 0.02
 N5-C40
 1.46 with sigma of 0.02
 C39A-O9
 1.22 with sigma of 0.02
 C41-C40
 2.5 with sigma of 0.01
 C39A-N6
 1.36 with sigma of 0.02
 N6-C41A
 1.45 with sigma of 0.02
 N6-C40A
 1.46 with sigma of 0.02
 C41A-C40A
 2.5 with sigma of 0.01
 O9-C40A
 2.8 with sigma of 0.02
 N6-C39A
 1.45 with sigma of 0.1
 C39-C41
 2.46 with sigma of 0.04
 C39-C40
 2.45 with sigma of 0.04
 C39A-C41A
 2.46 with sigma of 0.04
 C39A-C40A
 2.45 with sigma of 0.04
 N5-C41 \\sim N5-C40
 with sigma of 0.02
 N6-C41A \\sim N6-C40A
 with sigma of 0.02
2. Restrained planarity
 O10, N5, C39, C40, C41
 with sigma of 0.1
 O9, N6, C39A, C40A, C41A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O10 \\sim N5 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O9 \\sim N6 \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O10) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O9) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C39A)
\\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.01
4. Rigid body (RIGU) restrains
 O10, N5, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, N6, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O9)=Sof(N6)=Sof(C39A)=Sof(C40A)=Sof(C41A)=1-FVAR(1)
 Sof(O10)=Sof(N5)=Sof(C39)=Sof(C40)=Sof(C41)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.07376(3) 0.49602(2) 0.40880(3) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.0258(3) 0.4932(2) 0.3501(4) 0.0532(15) Uani 1 1 d . . . . .
O2 O 0.0829(3) 0.5294(3) 0.4562(4) 0.0568(15) Uani 1 1 d . . . . .
O3 O 0.3682(3) 0.4955(3) 0.2181(4) 0.0627(17) Uani 1 1 d . . . . .
O4 O 0.3092(3) 0.4945(3) 0.1075(4) 0.0626(17) Uani 1 1 d . . . . .
O5 O -0.2092(3) 0.1495(3) 0.4143(4) 0.0693(18) Uani 1 1 d . . . . .
O6 O -0.0209(3) 0.1413(3) 0.2693(4) 0.0670(17) Uani 1 1 d . . . . .
O7 O 0.0542(4) -0.1574(3) 0.4441(6) 0.103(3) Uani 1 1 d . . . . .
O8 O -0.1419(5) -0.1585(3) 0.5732(5) 0.108(3) Uani 1 1 d . . . . .
N1 N -0.0822(3) 0.3860(3) 0.3790(4) 0.0412(16) Uani 1 1 d . . . . .
N2 N -0.1172(3) 0.1426(3) 0.3366(4) 0.0447(17) Uani 1 1 d . . . . .
N3 N -0.0426(5) -0.1556(3) 0.5113(5) 0.072(2) Uani 1 1 d . . . . .
N4 N -0.0672(4) -0.3971(3) 0.4483(5) 0.0534(18) Uani 1 1 d . . . . .
C1 C -0.0474(4) 0.3565(4) 0.3226(5) 0.051(2) Uani 1 1 d . . . . .
H1 H -0.0105 0.3773 0.3019 0.062 Uiso 1 1 calc R U . . .
C2 C -0.0629(4) 0.2960(4) 0.2925(5) 0.048(2) Uani 1 1 d . . . . .
H2 H -0.0372 0.2776 0.2518 0.058 Uiso 1 1 calc R U . . .
C3 C -0.1156(4) 0.2633(3) 0.3224(5) 0.041(2) Uani 1 1 d . . . . .
C4 C -0.1517(4) 0.2938(4) 0.3819(5) 0.047(2) Uani 1 1 d . . . . .
H4 H -0.1878 0.2733 0.4050 0.056 Uiso 1 1 calc R U . . .
C5 C -0.1342(4) 0.3547(4) 0.4071(5) 0.051(2) Uani 1 1 d . . . . .
H5 H -0.1603 0.3750 0.4460 0.061 Uiso 1 1 calc R U . . .
C6 C -0.1371(4) 0.1998(3) 0.2886(5) 0.056(2) Uani 1 1 d . . . . .
H6A H -0.1846 0.1999 0.2842 0.067 Uiso 1 1 calc R U . . .
H6B H -0.1195 0.1954 0.2339 0.067 Uiso 1 1 calc R U . . .
C7 C -0.0573(5) 0.1150(4) 0.3170(5) 0.049(2) Uani 1 1 d . . . . .
C8 C -0.1601(5) 0.1193(4) 0.3955(6) 0.050(2) Uani 1 1 d . . . . .
C9 C -0.1447(4) 0.0566(4) 0.4330(5) 0.047(2) Uani 1 1 d . . . . .
C10 C -0.0861(4) 0.0248(4) 0.4100(5) 0.044(2) Uani 1 1 d . . . . .
C11 C -0.0412(4) 0.0530(3) 0.3556(5) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.0162(4) 0.0217(4) 0.3366(6) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.0459 0.0409 0.3011 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0305(5) -0.0383(4) 0.3698(6) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.0697 -0.0589 0.3571 0.072 Uiso 1 1 calc R U . . .
C14 C -0.0134(5) -0.0666(4) 0.4210(6) 0.056(2) Uani 1 1 d . . . . .
C15 C -0.0725(4) -0.0360(4) 0.4428(5) 0.048(2) Uani 1 1 d . . . . .
C16 C -0.1178(5) -0.0643(4) 0.4967(6) 0.056(2) Uani 1 1 d . . . . .
C17 C -0.1727(5) -0.0326(4) 0.5180(6) 0.066(3) Uani 1 1 d . . . . .
H17 H -0.2019 -0.0517 0.5544 0.079 Uiso 1 1 calc R U . . .
C18 C -0.1869(4) 0.0287(4) 0.4864(6) 0.059(2) Uani 1 1 d . . . . .
H18 H -0.2250 0.0501 0.5020 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0034(6) -0.1294(4) 0.4577(7) 0.071(3) Uani 1 1 d . . . . .
C20 C -0.1032(7) -0.1296(5) 0.5302(7) 0.076(3) Uani 1 1 d . . . . .
C21 C -0.0237(6) -0.2145(4) 0.5570(7) 0.091(4) Uani 1 1 d . . . . .
H21A H -0.0444 -0.2135 0.6102 0.109 Uiso 1 1 calc R U . . .
H21B H 0.0234 -0.2141 0.5654 0.109 Uiso 1 1 calc R U . . .
C22 C -0.0424(6) -0.2769(4) 0.5146(7) 0.066(3) Uani 1 1 d . . . . .
C23 C -0.0896(6) -0.3153(5) 0.5449(7) 0.087(3) Uani 1 1 d . . . . .
H23 H -0.1144 -0.3012 0.5890 0.105 Uiso 1 1 calc R U . . .
C24 C -0.1018(5) -0.3750(5) 0.5121(7) 0.084(3) Uani 1 1 d . . . . .
H24 H -0.1346 -0.4006 0.5346 0.100 Uiso 1 1 calc R U . . .
C25 C -0.0210(5) -0.3591(4) 0.4185(6) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.0032 -0.3738 0.3741 0.073 Uiso 1 1 calc R U . . .
C26 C -0.0065(5) -0.2989(4) 0.4495(6) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.0268 -0.2740 0.4269 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0780(4) 0.5118(3) 0.3840(6) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.1372(4) 0.5145(3) 0.3303(5) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.1457(4) 0.4660(4) 0.2732(5) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.1128 0.4354 0.2666 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2023(4) 0.4619(4) 0.2252(5) 0.051(2) Uani 1 1 d . . . . .
H30 H 0.2062 0.4291 0.1868 0.061 Uiso 1 1 calc R U . . .
C31 C 0.2524(4) 0.5062(4) 0.2343(5) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.2458(4) 0.5575(3) 0.2909(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.1873(4) 0.5622(3) 0.3376(5) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.1795(4) 0.6169(4) 0.3886(5) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.1408 0.6222 0.4179 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2277(4) 0.6617(4) 0.3952(5) 0.055(2) Uani 1 1 d . . . . .
H35 H 0.2216 0.6971 0.4291 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2855(4) 0.6554(4) 0.3524(5) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.3186 0.6857 0.3593 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2947(4) 0.6054(4) 0.3003(5) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.3334 0.6026 0.2705 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3149(5) 0.4973(4) 0.1837(6) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.2194(16) 0.2002(15) 0.107(2) 0.361(16) Uani 0.653(11) 1 d D U P A 1
N5 N 0.1388(13) 0.2618(13) 0.1706(17) 0.262(11) Uani 0.653(11) 1 d D U P A 1
C39 C 0.1873(13) 0.2527(16) 0.1135(16) 0.235(10) Uani 0.653(11) 1 d D U P A 1
C40 C 0.135(2) 0.2049(13) 0.223(3) 0.293(15) Uani 0.653(11) 1 d D U P A 1
C41 C 0.1040(12) 0.3189(11) 0.1893(16) 0.154(8) Uani 0.653(11) 1 d D U P A 1
O9 O 0.2616(18) 0.2124(17) 0.322(2) 0.221(13) Uani 0.347(11) 1 d D U P A 2
N6 N 0.1656(14) 0.2390(12) 0.2587(15) 0.123(9) Uani 0.347(11) 1 d D U P A 2
C39A C 0.2163(16) 0.2497(18) 0.3056(18) 0.162(11) Uani 0.347(11) 1 d D U P A 2
C40A C 0.1559(16) 0.1740(12) 0.224(2) 0.116(10) Uani 0.347(11) 1 d D U P A 2
C41A C 0.1166(18) 0.2885(14) 0.236(2) 0.124(10) Uani 0.347(11) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.247(5) . ?
Cd1 O2 2.282(6) 5_566 ?
Cd1 O3 2.400(6) 3_465 ?
Cd1 O4 2.409(6) 3_465 ?
Cd1 N1 2.344(6) . ?
Cd1 N4 2.318(6) 1_565 ?
Cd1 C38 2.732(9) 3_465 ?
O1 C27 1.261(9) . ?
O2 Cd1 2.282(6) 5_566 ?
O2 C27 1.243(10) . ?
O3 Cd1 2.400(6) 3_565 ?
O3 C38 1.225(10) . ?
O4 Cd1 2.409(6) 3_565 ?
O4 C38 1.256(10) . ?
O5 C8 1.220(9) . ?
O6 C7 1.207(9) . ?
O7 C19 1.208(11) . ?
O8 C20 1.216(12) . ?
N1 C1 1.318(10) . ?
N1 C5 1.326(9) . ?
N2 C6 1.480(10) . ?
N2 C7 1.387(10) . ?
N2 C8 1.391(10) . ?
N3 C19 1.395(13) . ?
N3 C20 1.384(14) . ?
N3 C21 1.487(11) . ?
N4 Cd1 2.318(6) 1_545 ?
N4 C24 1.342(11) . ?
N4 C25 1.322(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(10) . ?
C3 C4 1.376(10) . ?
C3 C6 1.498(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(11) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C11 1.473(11) . ?
C8 C9 1.474(12) . ?
C9 C10 1.417(11) . ?
C9 C18 1.357(11) . ?
C10 C11 1.406(11) . ?
C10 C15 1.400(12) . ?
C11 C12 1.374(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(12) . ?
C14 C15 1.408(12) . ?
C14 C19 1.476(13) . ?
C15 C16 1.408(12) . ?
C16 C17 1.345(12) . ?
C16 C20 1.492(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(12) . ?
C18 H18 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.519(12) . ?
C22 C23 1.344(14) . ?
C22 C26 1.373(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.382(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.495(11) . ?
C28 C29 1.385(11) . ?
C28 C33 1.427(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(11) . ?
C31 C32 1.420(10) . ?
C31 C38 1.531(12) . ?
C32 C33 1.421(10) . ?
C32 C37 1.417(11) . ?
C33 C34 1.421(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.357(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.358(11) . ?
C37 H37 0.9300 . ?
C38 Cd1 2.732(9) 3_565 ?
O10 C39 1.28(2) . ?
N5 C39 1.375(18) . ?
N5 C40 1.457(14) . ?
N5 C41 1.416(14) . ?
O9 O9 1.63(7) 2 ?
O9 C39A 0.95(5) 2 ?
O9 C39A 1.23(2) . ?
N6 C39A 1.307(18) . ?
N6 C40A 1.478(15) . ?
N6 C41A 1.483(15) . ?
C39A O9 0.95(5) 2 ?
C39A C39A 1.37(7) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 118.9(2) . 5_566 ?
O1 Cd1 O3 94.4(2) . 3_465 ?
O1 Cd1 O4 148.2(2) . 3_465 ?
O1 Cd1 N1 87.2(2) . . ?
O1 Cd1 N4 95.3(2) . 1_565 ?
O1 Cd1 C38 120.9(3) . 3_465 ?
O2 Cd1 O3 144.8(2) 5_566 3_465 ?
O2 Cd1 O4 92.6(2) 5_566 3_465 ?
O2 Cd1 N1 88.3(2) 5_566 . ?
O2 Cd1 N4 87.5(2) 5_566 1_565 ?
O2 Cd1 C38 118.8(3) 5_566 3_465 ?
O3 Cd1 O4 53.8(2) 3_465 3_465 ?
O3 Cd1 C38 26.6(2) 3_465 3_465 ?
O4 Cd1 C38 27.4(2) 3_465 3_465 ?
N1 Cd1 O3 81.6(2) . 3_465 ?
N1 Cd1 O4 89.1(2) . 3_465 ?
N1 Cd1 C38 82.7(2) . 3_465 ?
N4 Cd1 O3 101.5(2) 1_565 3_465 ?
N4 Cd1 O4 90.5(2) 1_565 3_465 ?
N4 Cd1 N1 175.7(2) 1_565 . ?
N4 Cd1 C38 98.8(2) 1_565 3_465 ?
C27 O1 Cd1 124.4(5) . . ?
C27 O2 Cd1 148.1(5) . 5_566 ?
C38 O3 Cd1 92.0(5) . 3_565 ?
C38 O4 Cd1 90.8(5) . 3_565 ?
C1 N1 Cd1 124.0(5) . . ?
C1 N1 C5 116.6(7) . . ?
C5 N1 Cd1 117.7(5) . . ?
C7 N2 C6 116.7(7) . . ?
C7 N2 C8 124.8(7) . . ?
C8 N2 C6 118.4(7) . . ?
C19 N3 C21 117.7(9) . . ?
C20 N3 C19 126.1(8) . . ?
C20 N3 C21 116.1(10) . . ?
C24 N4 Cd1 121.0(6) . 1_545 ?
C25 N4 Cd1 120.6(6) . 1_545 ?
C25 N4 C24 117.3(8) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(8) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.6(7) . . ?
C2 C3 C6 122.5(8) . . ?
C4 C3 C6 120.8(8) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(7) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.5(8) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C3 115.5(6) . . ?
N2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C3 C6 H6A 108.4 . . ?
C3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O6 C7 N2 120.2(8) . . ?
O6 C7 C11 122.5(8) . . ?
N2 C7 C11 117.3(8) . . ?
O5 C8 N2 120.8(8) . . ?
O5 C8 C9 121.6(9) . . ?
N2 C8 C9 117.6(8) . . ?
C10 C9 C8 118.7(8) . . ?
C18 C9 C8 120.7(8) . . ?
C18 C9 C10 120.5(8) . . ?
C11 C10 C9 121.6(8) . . ?
C15 C10 C9 119.1(8) . . ?
C15 C10 C11 119.4(8) . . ?
C10 C11 C7 119.5(8) . . ?
C12 C11 C7 120.4(8) . . ?
C12 C11 C10 120.0(8) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(9) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(8) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 121.5(8) . . ?
C13 C14 C19 118.8(9) . . ?
C15 C14 C19 119.6(10) . . ?
C10 C15 C14 118.7(9) . . ?
C10 C15 C16 119.2(8) . . ?
C16 C15 C14 122.1(8) . . ?
C15 C16 C20 118.7(10) . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 C20 121.0(10) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(8) . . ?
C18 C17 H17 119.4 . . ?
C9 C18 C17 119.6(8) . . ?
C9 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O7 C19 N3 120.3(10) . . ?
O7 C19 C14 123.2(11) . . ?
N3 C19 C14 116.5(10) . . ?
O8 C20 N3 121.1(10) . . ?
O8 C20 C16 122.2(11) . . ?
N3 C20 C16 116.7(11) . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
N3 C21 C22 114.0(8) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C23 C22 C21 121.1(11) . . ?
C23 C22 C26 118.1(8) . . ?
C26 C22 C21 120.4(11) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(10) . . ?
C24 C23 H23 119.3 . . ?
N4 C24 C23 121.2(10) . . ?
N4 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N4 C25 H25 118.1 . . ?
N4 C25 C26 123.8(9) . . ?
C26 C25 H25 118.1 . . ?
C22 C26 C25 118.3(9) . . ?
C22 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
O1 C27 C28 115.6(8) . . ?
O2 C27 O1 125.3(7) . . ?
O2 C27 C28 119.0(7) . . ?
C29 C28 C27 118.1(7) . . ?
C29 C28 C33 118.2(7) . . ?
C33 C28 C27 123.6(7) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.9(7) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(8) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 C38 118.4(7) . . ?
C32 C31 C38 121.6(7) . . ?
C31 C32 C33 118.9(7) . . ?
C37 C32 C31 122.1(7) . . ?
C37 C32 C33 118.9(7) . . ?
C32 C33 C28 120.5(7) . . ?
C34 C33 C28 121.7(7) . . ?
C34 C33 C32 117.7(7) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(8) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(8) . . ?
C36 C37 H37 119.7 . . ?
O3 C38 Cd1 61.4(4) . 3_565 ?
O3 C38 O4 122.7(8) . . ?
O3 C38 C31 119.4(8) . . ?
O4 C38 Cd1 61.8(4) . 3_565 ?
O4 C38 C31 117.8(9) . . ?
C31 C38 Cd1 170.1(5) . 3_565 ?
C39 N5 C40 109(2) . . ?
C39 N5 C41 128(2) . . ?
C41 N5 C40 121.9(17) . . ?
O10 C39 N5 123(4) . . ?
C39A O9 O9 49(3) 2 2 ?
C39A O9 O9 35(2) . 2 ?
C39A O9 C39A 77(5) 2 . ?
C39A N6 C40A 119(2) . . ?
C39A N6 C41A 124(2) . . ?
C40A N6 C41A 116.5(16) . . ?
O9 C39A O9 96(5) 2 . ?
O9 C39A N6 133(5) 2 . ?
O9 C39A N6 128(3) . . ?
O9 C39A C39A 61(3) 2 2 ?
O9 C39A C39A 42(3) . 2 ?
N6 C39A C39A 142(2) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C27 O2 6.1(10) . . . . ?
Cd1 O1 C27 C28 -171.6(4) . . . . ?
Cd1 O2 C27 O1 61.9(13) 5_566 . . . ?
Cd1 O2 C27 C28 -120.4(9) 5_566 . . . ?
Cd1 O3 C38 O4 8.5(8) 3_565 . . . ?
Cd1 O3 C38 C31 -168.7(6) 3_565 . . . ?
Cd1 O4 C38 O3 -8.5(8) 3_565 . . . ?
Cd1 O4 C38 C31 168.8(6) 3_565 . . . ?
Cd1 N1 C1 C2 -164.6(6) . . . . ?
Cd1 N1 C5 C4 167.4(6) . . . . ?
Cd1 N4 C24 C23 168.2(8) 1_545 . . . ?
Cd1 N4 C25 C26 -167.8(7) 1_545 . . . ?
O1 C27 C28 C29 -38.8(10) . . . . ?
O1 C27 C28 C33 144.8(7) . . . . ?
O2 C27 C28 C29 143.3(7) . . . . ?
O2 C27 C28 C33 -33.1(11) . . . . ?
O5 C8 C9 C10 -178.4(7) . . . . ?
O5 C8 C9 C18 3.9(12) . . . . ?
O6 C7 C11 C10 -179.4(7) . . . . ?
O6 C7 C11 C12 -1.7(12) . . . . ?
N1 C1 C2 C3 -1.3(12) . . . . ?
N2 C7 C11 C10 -0.3(10) . . . . ?
N2 C7 C11 C12 177.4(7) . . . . ?
N2 C8 C9 C10 2.7(10) . . . . ?
N2 C8 C9 C18 -175.1(7) . . . . ?
N3 C21 C22 C23 -111.0(12) . . . . ?
N3 C21 C22 C26 76.5(13) . . . . ?
N4 C25 C26 C22 -0.5(14) . . . . ?
C1 N1 C5 C4 1.7(12) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C1 C2 C3 C6 176.1(7) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C2 C3 C6 N2 100.8(9) . . . . ?
C3 C4 C5 N1 -2.4(12) . . . . ?
C4 C3 C6 N2 -83.9(9) . . . . ?
C5 N1 C1 C2 0.2(12) . . . . ?
C6 N2 C7 O6 7.8(10) . . . . ?
C6 N2 C7 C11 -171.3(6) . . . . ?
C6 N2 C8 O5 -8.9(11) . . . . ?
C6 N2 C8 C9 170.1(6) . . . . ?
C6 C3 C4 C5 -174.4(7) . . . . ?
C7 N2 C6 C3 -89.9(9) . . . . ?
C7 N2 C8 O5 173.4(7) . . . . ?
C7 N2 C8 C9 -7.7(11) . . . . ?
C7 C11 C12 C13 -177.0(7) . . . . ?
C8 N2 C6 C3 92.2(9) . . . . ?
C8 N2 C7 O6 -174.4(7) . . . . ?
C8 N2 C7 C11 6.5(11) . . . . ?
C8 C9 C10 C11 3.1(11) . . . . ?
C8 C9 C10 C15 -177.3(7) . . . . ?
C8 C9 C18 C17 176.6(8) . . . . ?
C9 C10 C11 C7 -4.3(11) . . . . ?
C9 C10 C11 C12 178.0(7) . . . . ?
C9 C10 C15 C14 -178.6(7) . . . . ?
C9 C10 C15 C16 0.9(11) . . . . ?
C10 C9 C18 C17 -1.1(12) . . . . ?
C10 C11 C12 C13 0.7(12) . . . . ?
C10 C15 C16 C17 -1.7(12) . . . . ?
C10 C15 C16 C20 179.1(8) . . . . ?
C11 C10 C15 C14 1.0(11) . . . . ?
C11 C10 C15 C16 -179.5(7) . . . . ?
C11 C12 C13 C14 0.8(12) . . . . ?
C12 C13 C14 C15 -1.5(13) . . . . ?
C12 C13 C14 C19 -178.1(8) . . . . ?
C13 C14 C15 C10 0.5(12) . . . . ?
C13 C14 C15 C16 -179.0(8) . . . . ?
C13 C14 C19 O7 -0.7(14) . . . . ?
C13 C14 C19 N3 178.5(8) . . . . ?
C14 C15 C16 C17 177.8(8) . . . . ?
C14 C15 C16 C20 -1.3(12) . . . . ?
C15 C10 C11 C7 176.1(7) . . . . ?
C15 C10 C11 C12 -1.6(11) . . . . ?
C15 C14 C19 O7 -177.4(9) . . . . ?
C15 C14 C19 N3 1.8(12) . . . . ?
C15 C16 C17 C18 1.1(13) . . . . ?
C15 C16 C20 O8 -175.6(9) . . . . ?
C15 C16 C20 N3 5.5(12) . . . . ?
C16 C17 C18 C9 0.3(13) . . . . ?
C17 C16 C20 O8 5.2(15) . . . . ?
C17 C16 C20 N3 -173.6(8) . . . . ?
C18 C9 C10 C11 -179.2(7) . . . . ?
C18 C9 C10 C15 0.5(12) . . . . ?
C19 N3 C20 O8 174.6(9) . . . . ?
C19 N3 C20 C16 -6.5(13) . . . . ?
C19 N3 C21 C22 -91.8(12) . . . . ?
C19 C14 C15 C10 177.1(7) . . . . ?
C19 C14 C15 C16 -2.4(12) . . . . ?
C20 N3 C19 O7 -177.9(9) . . . . ?
C20 N3 C19 C14 2.9(13) . . . . ?
C20 N3 C21 C22 92.2(12) . . . . ?
C20 C16 C17 C18 -179.8(8) . . . . ?
C21 N3 C19 O7 6.5(13) . . . . ?
C21 N3 C19 C14 -172.7(7) . . . . ?
C21 N3 C20 O8 -9.7(14) . . . . ?
C21 N3 C20 C16 169.1(7) . . . . ?
C21 C22 C23 C24 -172.7(10) . . . . ?
C21 C22 C26 C25 173.2(8) . . . . ?
C22 C23 C24 N4 -0.3(17) . . . . ?
C23 C22 C26 C25 0.4(14) . . . . ?
C24 N4 C25 C26 0.2(13) . . . . ?
C25 N4 C24 C23 0.2(15) . . . . ?
C26 C22 C23 C24 0.0(16) . . . . ?
C27 C28 C29 C30 -174.6(7) . . . . ?
C27 C28 C33 C32 172.7(7) . . . . ?
C27 C28 C33 C34 -10.1(11) . . . . ?
C28 C29 C30 C31 0.9(12) . . . . ?
C28 C33 C34 C35 179.7(7) . . . . ?
C29 C28 C33 C32 -3.7(11) . . . . ?
C29 C28 C33 C34 173.5(7) . . . . ?
C29 C30 C31 C32 -2.0(12) . . . . ?
C29 C30 C31 C38 176.6(7) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C30 C31 C32 C37 -177.6(7) . . . . ?
C30 C31 C38 O3 -126.1(8) . . . . ?
C30 C31 C38 O4 56.5(10) . . . . ?
C31 C32 C33 C28 2.6(10) . . . . ?
C31 C32 C33 C34 -174.7(7) . . . . ?
C31 C32 C37 C36 177.1(8) . . . . ?
C32 C31 C38 O3 52.5(10) . . . . ?
C32 C31 C38 O4 -124.9(8) . . . . ?
C32 C33 C34 C35 -3.0(11) . . . . ?
C33 C28 C29 C30 2.0(11) . . . . ?
C33 C32 C37 C36 -0.8(12) . . . . ?
C33 C34 C35 C36 0.3(12) . . . . ?
C34 C35 C36 C37 2.4(13) . . . . ?
C35 C36 C37 C32 -2.1(13) . . . . ?
C37 C32 C33 C28 -179.4(7) . . . . ?
C37 C32 C33 C34 3.2(10) . . . . ?
C38 C31 C32 C33 -178.3(7) . . . . ?
C38 C31 C32 C37 3.8(11) . . . . ?
C40 N5 C39 O10 4(3) . . . . ?
C41 N5 C39 O10 174(3) . . . . ?
O9 O9 C39A N6 162(5) 2 . . . ?
O9 O9 C39A C39A 32(4) 2 . . 2 ?
C39A O9 C39A O9 -32(4) 2 . . 2 ?
C39A O9 C39A N6 130(2) 2 . . . ?
C40A N6 C39A O9 5(3) . . . . ?
C40A N6 C39A O9 160(5) . . . 2 ?
C40A N6 C39A C39A 63(7) . . . 2 ?
C41A N6 C39A O9 -19(6) . . . 2 ?
C41A N6 C39A O9 -174(3) . . . . ?
C41A N6 C39A C39A -116(7) . . . 2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
