# 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. 
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data_yb83-e
_database_code_depnum_ccdc_archive 'CCDC 2394023'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 N O3'
_chemical_formula_weight         371.42

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                   15.5236(5)
_cell_length_b                   7.6804(2)
_cell_length_c                   18.3531(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.7610(10)
_cell_angle_gamma                90
_cell_volume                     1987.02(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19957
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4051
_reflns_number_gt                3176
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0596P)²+0.2763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0088(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     297
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.008
_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 0.42238(10) 0.16580(19) 0.40085(9) 0.0780(4) Uani 1 1 d . . . . .
C1 C 0.37014(13) 0.1194(2) 0.15713(10) 0.0708(4) Uani 1 1 d D U . . .
C2 C 0.31569(10) 0.25865(17) 0.17642(8) 0.0566(3) Uani 1 1 d . . . . .
C3 C 0.34329(11) 0.43058(19) 0.18014(11) 0.0690(4) Uani 1 1 d . . . . .
H3 H 0.396566 0.458710 0.171542 0.083 Uiso 1 1 calc R U . . .
C4 C 0.29297(11) 0.56098(18) 0.19643(10) 0.0665(4) Uani 1 1 d . . . . .
H4A H 0.312594 0.676016 0.198578 0.080 Uiso 1 1 calc R U . . .
C8 C 0.15768(9) 0.66618(16) 0.22453(8) 0.0504(3) Uani 1 1 d . . . . .
C7 C 0.23732(11) 0.21926(18) 0.19030(10) 0.0659(4) Uani 1 1 d . . . . .
H7 H 0.218155 0.103993 0.188410 0.079 Uiso 1 1 calc R U . . .
C6 C 0.18687(11) 0.34973(18) 0.20702(10) 0.0649(4) Uani 1 1 d . . . . .
H6 H 0.134345 0.321176 0.216652 0.078 Uiso 1 1 calc R U . . .
C13 C -0.05332(12) 0.9426(2) 0.10608(12) 0.0766(5) Uani 1 1 d . . . . .
H13 H -0.089824 1.029545 0.114534 0.092 Uiso 1 1 calc R U . . .
C10 C 0.05470(11) 0.68610(18) 0.07825(9) 0.0614(4) Uani 1 1 d . . . . .
H10 H 0.090281 0.601001 0.067348 0.074 Uiso 1 1 calc R U . . .
C11 C -0.02116(13) 0.7563(2) 0.01682(10) 0.0759(4) Uani 1 1 d . . . . .
H11 H -0.036731 0.718859 -0.035375 0.091 Uiso 1 1 calc R U . . .
C12 C -0.07669(14) 0.8852(2) 0.03114(12) 0.0830(5) Uani 1 1 d . . . . .
H12 H -0.129492 0.930571 -0.011297 0.100 Uiso 1 1 calc R U . . .
C14 C 0.02574(10) 0.87433(17) 0.17312(9) 0.0598(4) Uani 1 1 d . . . . .
C5 C 0.21376(9) 0.52278(16) 0.20959(8) 0.0511(3) Uani 1 1 d . . . . .
C15 C 0.04980(11) 0.93089(18) 0.25079(10) 0.0669(4) Uani 1 1 d . . . . .
H15 H 0.014332 1.019374 0.259544 0.080 Uiso 1 1 calc R U . . .
C9 C 0.08118(9) 0.73949(16) 0.15895(8) 0.0523(3) Uani 1 1 d . . . . .
C21 C 0.18062(9) 0.72444(17) 0.30284(8) 0.0547(3) Uani 1 1 d . . . . .
C20 C 0.25635(11) 0.6517(2) 0.37097(9) 0.0670(4) Uani 1 1 d . . . . .
H20 H 0.294290 0.565841 0.363770 0.080 Uiso 1 1 calc R U . . .
C17 C 0.14804(14) 0.9134(3) 0.39637(12) 0.0809(5) Uani 1 1 d . . . . .
H17 H 0.113246 1.002247 0.405742 0.097 Uiso 1 1 calc R U . . .
C16 C 0.12514(11) 0.85990(18) 0.31609(10) 0.0620(4) Uani 1 1 d . . . . .
C23 C 0.41424(18) -0.0100(3) 0.37069(16) 0.1111(7) Uani 1 1 d . . . . .
H23A H 0.348730 -0.036232 0.338338 0.167 Uiso 1 1 calc R U . . .
H23B H 0.438949 -0.089849 0.414919 0.167 Uiso 1 1 calc R U . . .
H23C H 0.449631 -0.020673 0.338761 0.167 Uiso 1 1 calc R U . . .
C24 C 0.36581(19) 0.2113(3) 0.44360(17) 0.1213(9) Uani 1 1 d . . . . .
H24A H 0.299964 0.212871 0.406927 0.182 Uiso 1 1 calc R U . . .
H24B H 0.384156 0.324410 0.467344 0.182 Uiso 1 1 calc R U . . .
H24C H 0.375701 0.126917 0.484928 0.182 Uiso 1 1 calc R U . . .
C19 C 0.27403(13) 0.7060(3) 0.44639(10) 0.0835(5) Uani 1 1 d . . . . .
H19 H 0.323069 0.655295 0.490185 0.100 Uiso 1 1 calc R U . . .
C18 C 0.21900(15) 0.8379(3) 0.45886(12) 0.0893(6) Uani 1 1 d . . . . .
H18 H 0.231779 0.873381 0.510832 0.107 Uiso 1 1 calc R U . . .
C22_1 C 0.4727(11) 0.278(2) 0.3866(10) 0.062(4) Uani 0.358(5) 1 d . . P A 1
H22_1 H 0.464049 0.394816 0.395751 0.075 Uiso 0.358(5) 1 calc R U P A 1
O1_1 O 0.4472(8) 0.161(3) 0.1608(11) 0.091(3) Uani 0.358(5) 1 d D U P A 1
O3_1 O 0.5355(3) 0.2410(5) 0.3600(3) 0.0876(15) Uani 0.358(5) 1 d . . P A 1
O2_1 O 0.3289(10) -0.0313(15) 0.1398(10) 0.099(3) Uani 0.358(5) 1 d D U P A 1
H2_1 H 0.368610 -0.107037 0.146095 0.15(3) Uiso 0.358(5) 1 calc R . P A 1
C22_2 C 0.4761(9) 0.2850(17) 0.3857(7) 0.092(4) Uani 0.642(5) 1 d . . P A 2
H22_2 H 0.513737 0.249922 0.360144 0.111 Uiso 0.642(5) 1 calc R U P A 2
O3_2 O 0.47716(16) 0.4372(4) 0.40426(15) 0.0971(9) Uani 0.642(5) 1 d . . P A 2
O1_2 O 0.3547(5) -0.0341(8) 0.1619(6) 0.0929(18) Uani 0.642(5) 1 d D U P A 2
O2_2 O 0.4372(5) 0.1702(18) 0.1373(6) 0.0919(19) Uani 0.642(5) 1 d D U P A 2
H2_2 H 0.464475 0.084861 0.130094 0.126(14) Uiso 0.642(5) 1 calc R . 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
N1 C22_1 1.264(18) . ?
N1 C22_2 1.343(13) . ?
N1 C24 1.444(3) . ?
N1 C23 1.444(3) . ?
C1 O1_2 1.213(6) . ?
C1 O1_1 1.214(8) . ?
C1 O2_1 1.296(8) . ?
C1 O2_2 1.299(7) . ?
C1 C2 1.495(2) . ?
C2 C7 1.377(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.3777(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.3804(19) . ?
C4 H4A 0.9300 . ?
C8 C21 1.4014(19) . ?
C8 C9 1.4068(19) . ?
C8 C5 1.4985(17) . ?
C7 C6 1.383(2) . ?
C7 H7 0.9300 . ?
C6 C5 1.3880(19) . ?
C6 H6 0.9300 . ?
C13 C12 1.341(3) . ?
C13 C14 1.425(2) . ?
C13 H13 0.9300 . ?
C10 C11 1.355(2) . ?
C10 C9 1.422(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.384(2) . ?
C14 C9 1.4381(18) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9300 . ?
C21 C20 1.423(2) . ?
C21 C16 1.435(2) . ?
C20 C19 1.359(2) . ?
C20 H20 0.9300 . ?
C17 C18 1.344(3) . ?
C17 C16 1.424(2) . ?
C17 H17 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 C18 1.404(3) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C22_1 O3_1 1.292(17) . ?
C22_1 H22_1 0.9300 . ?
O2_1 H2_1 0.8200 . ?
C22_2 O3_2 1.216(12) . ?
C22_2 H22_2 0.9300 . ?
O2_2 H2_2 0.8200 . ?

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
C22_1 N1 C24 121.1(6) . . ?
C22_2 N1 C24 121.2(6) . . ?
C22_1 N1 C23 121.5(6) . . ?
C22_2 N1 C23 121.4(6) . . ?
C24 N1 C23 117.32(17) . . ?
O1_1 C1 O2_1 128.7(14) . . ?
O1_2 C1 O2_2 121.2(7) . . ?
O1_2 C1 C2 122.0(4) . . ?
O1_1 C1 C2 116.0(12) . . ?
O2_1 C1 C2 115.3(7) . . ?
O2_2 C1 C2 116.8(7) . . ?
C7 C2 C3 118.73(12) . . ?
C7 C2 C1 121.17(13) . . ?
C3 C2 C1 120.10(14) . . ?
C4 C3 C2 120.89(13) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.74(13) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C21 C8 C9 120.70(12) . . ?
C21 C8 C5 120.31(12) . . ?
C9 C8 C5 118.99(11) . . ?
C2 C7 C6 120.54(13) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C6 C5 120.74(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C13 C14 121.99(15) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C11 C10 C9 121.56(14) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.75(16) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.90(16) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C15 C14 C13 122.50(13) . . ?
C15 C14 C9 119.26(14) . . ?
C13 C14 C9 118.23(14) . . ?
C4 C5 C6 118.34(12) . . ?
C4 C5 C8 120.27(11) . . ?
C6 C5 C8 121.37(12) . . ?
C14 C15 C16 122.16(13) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C8 C9 C10 123.24(12) . . ?
C8 C9 C14 119.22(12) . . ?
C10 C9 C14 117.54(13) . . ?
C8 C21 C20 122.50(13) . . ?
C8 C21 C16 119.51(13) . . ?
C20 C21 C16 117.97(13) . . ?
C19 C20 C21 120.97(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C18 C17 C16 121.25(17) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C15 C16 C17 122.34(15) . . ?
C15 C16 C21 119.14(13) . . ?
C17 C16 C21 118.50(16) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 C18 120.67(18) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C18 C19 120.60(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N1 C22_1 O3_1 123.8(11) . . ?
N1 C22_1 H22_1 118.1 . . ?
O3_1 C22_1 H22_1 118.1 . . ?
C1 O2_1 H2_1 109.5 . . ?
O3_2 C22_2 N1 122.3(12) . . ?
O3_2 C22_2 H22_2 118.8 . . ?
N1 C22_2 H22_2 118.8 . . ?
C1 O2_2 H2_2 109.5 . . ?

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
O1_2 C1 C2 C7 -8.6(6) . . . . ?
O1_1 C1 C2 C7 -166.6(9) . . . . ?
O2_1 C1 C2 C7 12.4(9) . . . . ?
O2_2 C1 C2 C7 173.5(5) . . . . ?
O1_2 C1 C2 C3 171.8(5) . . . . ?
O1_1 C1 C2 C3 13.8(10) . . . . ?
O2_1 C1 C2 C3 -167.2(9) . . . . ?
O2_2 C1 C2 C3 -6.2(5) . . . . ?
C7 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C4 178.84(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C2 C7 C6 0.5(2) . . . . ?
C1 C2 C7 C6 -179.13(14) . . . . ?
C2 C7 C6 C5 0.5(2) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C14 C13 C12 C11 -1.3(3) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C12 C13 C14 C15 -179.15(16) . . . . ?
C12 C13 C14 C9 -0.2(2) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C3 C4 C5 C8 -177.95(14) . . . . ?
C7 C6 C5 C4 -1.1(2) . . . . ?
C7 C6 C5 C8 177.64(14) . . . . ?
C21 C8 C5 C4 -89.61(16) . . . . ?
C9 C8 C5 C4 91.19(17) . . . . ?
C21 C8 C5 C6 91.67(17) . . . . ?
C9 C8 C5 C6 -87.53(16) . . . . ?
C13 C14 C15 C16 177.93(14) . . . . ?
C9 C14 C15 C16 -1.0(2) . . . . ?
C21 C8 C9 C10 179.85(12) . . . . ?
C5 C8 C9 C10 -0.95(19) . . . . ?
C21 C8 C9 C14 -0.65(18) . . . . ?
C5 C8 C9 C14 178.56(11) . . . . ?
C11 C10 C9 C8 178.06(13) . . . . ?
C11 C10 C9 C14 -1.5(2) . . . . ?
C15 C14 C9 C8 1.02(19) . . . . ?
C13 C14 C9 C8 -177.94(12) . . . . ?
C15 C14 C9 C10 -179.45(12) . . . . ?
C13 C14 C9 C10 1.59(19) . . . . ?
C9 C8 C21 C20 178.86(12) . . . . ?
C5 C8 C21 C20 -0.33(19) . . . . ?
C9 C8 C21 C16 0.22(18) . . . . ?
C5 C8 C21 C16 -178.98(11) . . . . ?
C8 C21 C20 C19 -177.06(14) . . . . ?
C16 C21 C20 C19 1.6(2) . . . . ?
C14 C15 C16 C17 -177.71(13) . . . . ?
C14 C15 C16 C21 0.6(2) . . . . ?
C18 C17 C16 C15 177.34(15) . . . . ?
C18 C17 C16 C21 -0.9(2) . . . . ?
C8 C21 C16 C15 -0.16(19) . . . . ?
C20 C21 C16 C15 -178.86(12) . . . . ?
C8 C21 C16 C17 178.18(12) . . . . ?
C20 C21 C16 C17 -0.53(19) . . . . ?
C21 C20 C19 C18 -1.3(2) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C20 C19 C18 C17 -0.3(3) . . . . ?
C24 N1 C22_1 O3_1 168.9(9) . . . . ?
C23 N1 C22_1 O3_1 -15.2(18) . . . . ?
C24 N1 C22_2 O3_2 -2.8(13) . . . . ?
C23 N1 C22_2 O3_2 173.2(7) . . . . ?

_refine_diff_density_max         0.153
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_YB103-C
_database_code_depnum_ccdc_archive 'CCDC 2394024'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_YB103-C             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.78 Report
RESPONSE: This is due to a residual peak, very close to Cd (1.046 Angs),
which could not be identified to any atom resonably.
;
_vrf_PLAT097_YB103-C             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.30 eA-3  
RESPONSE: The residual peak close to Cd (1.046 Angs) could not be identified to 
any atom resonably.
;
_vrf_PLAT260_YB103-C             
;
PROBLEM: Large Average Ueq of Residue Including        O5      0.339 Check 
RESPONSE: Electron density in the void volume is modelled to an oxygen (water).
;
_vrf_PLAT306_YB103-C             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check 
RESPONSE: The positions of hydrogen atoms of lattice water molecules could not 
be located with certainty.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H56 Cd N2 O7'
_chemical_formula_weight         1149.56

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.2804(5)
_cell_length_b                   13.7782(10)
_cell_length_c                   15.2825(11)
_cell_angle_alpha                106.655(2)
_cell_angle_beta                 92.239(2)
_cell_angle_gamma                103.923(2)
_cell_volume                     1415.88(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest with Photo II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38719
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5533
_reflns_number_gt                5341
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1830P)²+2.5394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         5533
_refine_ls_number_parameters     369
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2528
_refine_ls_wR_factor_gt          0.2503
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.122
_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
Cd1 Cd 0.000000 0.000000 0.000000 0.0363(2) Uani 1 2 d S . P . .
O5 O 0.500000 0.500000 0.000000 0.340(19) Uani 1 2 d S U P . .
N1 N -0.0697(8) -0.0454(4) 0.1329(3) 0.0475(11) Uani 1 1 d . . . . .
O1 O 0.2158(6) 0.1479(3) 0.0827(3) 0.0523(10) Uani 1 1 d . . . . .
C1 C 0.1942(8) 0.2395(5) 0.1194(4) 0.0431(12) Uani 1 1 d . . . . .
C2 C 0.3698(8) 0.3241(4) 0.1681(4) 0.0413(12) Uani 1 1 d . . . . .
O2 O 0.0400(7) 0.2610(4) 0.1178(5) 0.081(2) Uani 1 1 d . . . . .
C3 C 0.5479(8) 0.3021(4) 0.1654(4) 0.0433(12) Uani 1 1 d . . . . .
H3 H 0.557417 0.235470 0.133030 0.052 Uiso 1 1 calc R U . . .
O3 O 0.2315(7) -0.0946(5) -0.0256(4) 0.0572(12) Uani 1 1 d . . . . .
H3B H 0.179(11) -0.152(7) -0.059(6) 0.06(2) Uiso 1 1 d . . . . .
C4 C 0.7089(8) 0.3791(4) 0.2106(4) 0.0433(12) Uani 1 1 d . . . . .
H4 H 0.826811 0.364089 0.207733 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6981(8) 0.4792(4) 0.2606(4) 0.0428(12) Uani 1 1 d . . . . .
C7 C 0.3580(9) 0.4238(5) 0.2168(5) 0.0492(14) Uani 1 1 d . . . . .
H7 H 0.240168 0.438978 0.218757 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5208(9) 0.5012(5) 0.2628(5) 0.0533(15) Uani 1 1 d . . . . .
H6 H 0.511456 0.567864 0.295114 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8732(8) 0.5616(4) 0.3111(5) 0.0474(14) Uani 1 1 d . . . . .
C9 C 1.0105(9) 0.6061(5) 0.2612(6) 0.0551(16) Uani 1 1 d . . . . .
C10 C 0.9869(11) 0.5789(6) 0.1631(6) 0.0660(19) Uani 1 1 d . . . . .
H10 H 0.875706 0.531252 0.129950 0.079 Uiso 1 1 calc R U . . .
C11 C 1.1260(14) 0.6223(8) 0.1176(8) 0.086(3) Uani 1 1 d . . . . .
H11 H 1.109525 0.604130 0.053745 0.103 Uiso 1 1 calc R U . . .
C13 C 1.3209(11) 0.7247(6) 0.2591(9) 0.080(3) Uani 1 1 d . . . . .
H13 H 1.432227 0.774097 0.290269 0.096 Uiso 1 1 calc R U . . .
C14 C 1.1815(10) 0.6824(5) 0.3095(7) 0.067(2) Uani 1 1 d . . . . .
C15 C 1.2053(11) 0.7122(6) 0.4054(7) 0.072(2) Uani 1 1 d . . . . .
H15 H 1.315004 0.762696 0.437097 0.087 Uiso 1 1 calc R U . . .
C16 C 1.0728(11) 0.6697(6) 0.4544(6) 0.067(2) Uani 1 1 d . . . . .
C17 C 1.0977(14) 0.6994(8) 0.5534(7) 0.084(3) Uani 1 1 d . . . . .
H17 H 1.204921 0.751763 0.585307 0.101 Uiso 1 1 calc R U . . .
C18 C 0.9706(16) 0.6538(8) 0.6017(7) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.991060 0.675060 0.665547 0.101 Uiso 1 1 calc R U . . .
C19 C 0.8065(14) 0.5739(7) 0.5547(6) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.720164 0.541415 0.587514 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7754(11) 0.5445(6) 0.4604(5) 0.0583(16) Uani 1 1 d . . . . .
H20 H 0.666877 0.491954 0.430508 0.070 Uiso 1 1 calc R U . . .
C21 C 0.9027(9) 0.5913(5) 0.4066(5) 0.0529(15) Uani 1 1 d . . . . .
C22 C -0.0754(10) 0.0294(5) 0.2110(5) 0.0519(14) Uani 1 1 d . . . . .
H22 H -0.050262 0.098619 0.210242 0.062 Uiso 1 1 calc R U . . .
C23 C -0.1169(10) 0.0085(5) 0.2924(5) 0.0526(14) Uani 1 1 d . . . . .
H23 H -0.121731 0.062921 0.344182 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1514(8) -0.0939(5) 0.2970(4) 0.0457(13) Uani 1 1 d . . . . .
C25 C -0.1433(10) -0.1706(5) 0.2156(5) 0.0555(15) Uani 1 1 d . . . . .
H25 H -0.165347 -0.240316 0.214355 0.067 Uiso 1 1 calc R U . . .
C26 C -0.1028(11) -0.1433(5) 0.1369(5) 0.0558(15) Uani 1 1 d . . . . .
H26 H -0.098372 -0.196183 0.083769 0.067 Uiso 1 1 calc R U . . .
C27 C -0.1971(9) -0.1231(5) 0.3797(5) 0.0502(14) Uani 1 1 d . . . . .
H27 H -0.197083 -0.190622 0.379502 0.060 Uiso 1 1 calc R U . . .
C28 C -0.2384(9) -0.0600(5) 0.4547(4) 0.0489(13) Uani 1 1 d . . . . .
H28 H -0.230565 0.008097 0.453809 0.059 Uiso 1 1 calc R U . . .
C29 C -0.2949(8) -0.0829(5) 0.5389(4) 0.0457(13) Uani 1 1 d . . . . .
C30 C -0.3358(10) -0.0029(6) 0.6085(5) 0.0561(15) Uani 1 1 d . . . . .
H30 H -0.323786 0.062674 0.600429 0.067 Uiso 1 1 calc R U . . .
C31 C -0.3940(11) -0.0195(7) 0.6892(5) 0.0625(17) Uani 1 1 d . . . . .
H31 H -0.422597 0.034516 0.734443 0.075 Uiso 1 1 calc R U . . .
C32 C -0.4100(11) -0.1153(7) 0.7031(5) 0.0619(17) Uani 1 1 d . . . . .
H32 H -0.446954 -0.125847 0.757962 0.074 Uiso 1 1 calc R U . . .
C33 C -0.3702(11) -0.1965(6) 0.6344(5) 0.0614(17) Uani 1 1 d . . . . .
H33 H -0.381885 -0.261747 0.642913 0.074 Uiso 1 1 calc R U . . .
C34 C -0.3130(10) -0.1795(6) 0.5529(5) 0.0540(15) Uani 1 1 d . . . . .
H34 H -0.286502 -0.233827 0.507279 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3605(13) -0.0969(9) 0.0449(6) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.330186 -0.059871 0.103606 0.116 Uiso 1 1 calc R U . . .
H35B H 0.488051 -0.064041 0.036763 0.116 Uiso 1 1 calc R U . . .
H35C H 0.350956 -0.168476 0.042207 0.116 Uiso 1 1 calc R U . . .
C12 C 1.2949(14) 0.6949(8) 0.1679(10) 0.089(3) Uani 1 1 d . . . . .
H12 H 1.390268 0.722432 0.136224 0.107 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 O1 2.246(4) . ?
Cd1 O1 2.246(4) 2 ?
Cd1 N1 2.330(5) 2 ?
Cd1 N1 2.330(5) . ?
Cd1 O3 2.347(5) 2 ?
Cd1 O3 2.347(5) . ?
N1 C26 1.332(9) . ?
N1 C22 1.345(8) . ?
O1 C1 1.277(7) . ?
C1 O2 1.229(8) . ?
C1 C2 1.503(7) . ?
C2 C7 1.387(8) . ?
C2 C3 1.401(8) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
O3 C35 1.415(9) . ?
O3 H3B 0.81(9) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(8) . ?
C5 C8 1.495(7) . ?
C7 C6 1.390(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C8 C21 1.391(10) . ?
C8 C9 1.411(10) . ?
C9 C10 1.430(12) . ?
C9 C14 1.433(10) . ?
C10 C11 1.368(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.413(16) . ?
C11 H11 0.9300 . ?
C13 C12 1.328(16) . ?
C13 C14 1.412(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(14) . ?
C15 C16 1.367(14) . ?
C15 H15 0.9300 . ?
C16 C21 1.438(9) . ?
C16 C17 1.442(14) . ?
C17 C18 1.354(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.423(11) . ?
C20 H20 0.9300 . ?
C22 C23 1.383(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(9) . ?
C24 C27 1.459(9) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.319(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.462(9) . ?
C28 H28 0.9300 . ?
C29 C34 1.384(10) . ?
C29 C30 1.395(10) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 . 2 ?
O1 Cd1 N1 89.17(18) . 2 ?
O1 Cd1 N1 90.83(18) 2 2 ?
O1 Cd1 N1 90.83(18) . . ?
O1 Cd1 N1 89.16(18) 2 . ?
N1 Cd1 N1 180.0 2 . ?
O1 Cd1 O3 87.89(17) . 2 ?
O1 Cd1 O3 92.11(17) 2 2 ?
N1 Cd1 O3 92.03(19) 2 2 ?
N1 Cd1 O3 87.97(19) . 2 ?
O1 Cd1 O3 92.11(17) . . ?
O1 Cd1 O3 87.89(17) 2 . ?
N1 Cd1 O3 87.97(19) 2 . ?
N1 Cd1 O3 92.03(19) . . ?
O3 Cd1 O3 180.0 2 . ?
C26 N1 C22 116.8(5) . . ?
C26 N1 Cd1 123.3(4) . . ?
C22 N1 Cd1 119.9(4) . . ?
C1 O1 Cd1 129.4(4) . . ?
O2 C1 O1 123.9(6) . . ?
O2 C1 C2 119.3(5) . . ?
O1 C1 C2 116.8(5) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C35 O3 Cd1 123.9(5) . . ?
C35 O3 H3B 112(6) . . ?
Cd1 O3 H3B 107(6) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 C8 120.7(5) . . ?
C6 C5 C8 120.4(5) . . ?
C2 C7 C6 120.5(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C21 C8 C9 120.5(6) . . ?
C21 C8 C5 119.9(6) . . ?
C9 C8 C5 119.6(6) . . ?
C8 C9 C10 122.8(6) . . ?
C8 C9 C14 119.6(7) . . ?
C10 C9 C14 117.6(7) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(11) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C13 C14 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 122.0(8) . . ?
C15 C14 C9 118.6(8) . . ?
C13 C14 C9 119.4(9) . . ?
C16 C15 C14 122.2(7) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C21 119.7(8) . . ?
C15 C16 C17 122.4(8) . . ?
C21 C16 C17 117.9(9) . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 119.9(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.7(10) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 122.7(8) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C8 C21 C20 123.1(6) . . ?
C8 C21 C16 119.4(7) . . ?
C20 C21 C16 117.5(7) . . ?
N1 C22 C23 123.2(6) . . ?
N1 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 115.9(6) . . ?
C23 C24 C27 123.9(6) . . ?
C25 C24 C27 120.2(6) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N1 C26 C25 123.6(6) . . ?
N1 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 C24 124.3(6) . . ?
C28 C27 H27 117.8 . . ?
C24 C27 H27 117.8 . . ?
C27 C28 C29 128.6(6) . . ?
C27 C28 H28 115.7 . . ?
C29 C28 H28 115.7 . . ?
C34 C29 C30 118.3(6) . . ?
C34 C29 C28 123.9(6) . . ?
C30 C29 C28 117.8(6) . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.5(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C29 C34 C33 120.9(7) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C12 C11 121.7(9) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?

_refine_diff_density_max         5.299
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.200

####################################################################### 
# 
# 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_YB93C_a
_database_code_depnum_ccdc_archive 'CCDC 2394027'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H64 Cd N2 O6'
_chemical_formula_weight         1333.79

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                   15.144(4)
_cell_length_b                   14.803(5)
_cell_length_c                   15.759(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.241(11)
_cell_angle_gamma                90
_cell_volume                     3335.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9038
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48177
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.941
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6818
_reflns_number_gt                5673
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0425P)²+1.6928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         6818
_refine_ls_number_parameters     435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.500000 0.500000 1.000000 0.04685(9) Uani 1 2 d S . P . .
C1 C 0.5130(4) 0.7079(3) 1.0831(3) 0.1228(16) Uani 1 1 d . . . . .
H1A H 0.540832 0.677031 1.139197 0.184 Uiso 1 1 calc R U . . .
H1B H 0.475129 0.756848 1.091544 0.184 Uiso 1 1 calc R U . . .
H1C H 0.561307 0.731210 1.062249 0.184 Uiso 1 1 calc R U . . .
O1 O 0.45836(16) 0.64883(14) 1.02095(14) 0.0780(5) Uani 1 1 d D . . . .
H1 H 0.447(3) 0.670(2) 0.9607(9) 0.111(13) Uiso 1 1 d D . . . .
C1_1 C 0.40541(16) 0.5839(2) 0.81143(17) 0.0600(6) Uani 1 1 d . . . . .
O1_1 O 0.42479(15) 0.50865(14) 0.85032(13) 0.0713(5) Uani 1 1 d . . . . .
C2_1 C 0.35862(16) 0.58217(19) 0.71124(15) 0.0549(6) Uani 1 1 d . . . . .
O2_1 O 0.42048(15) 0.65886(16) 0.84911(13) 0.0849(6) Uani 1 1 d . . . . .
C3_1 C 0.3295(2) 0.50281(19) 0.66524(19) 0.0724(8) Uani 1 1 d . . . . .
H3_1 H 0.339069 0.448201 0.696121 0.087 Uiso 1 1 calc R U . . .
C4_1 C 0.2854(3) 0.50407(19) 0.57208(19) 0.0791(9) Uani 1 1 d . . . . .
H4_1 H 0.266224 0.449940 0.541614 0.095 Uiso 1 1 calc R U . . .
C5_1 C 0.26984(19) 0.58336(18) 0.52488(16) 0.0603(6) Uani 1 1 d . . . . .
C6_1 C 0.2963(2) 0.6625(2) 0.57299(17) 0.0693(7) Uani 1 1 d . . . . .
H6_1 H 0.284113 0.717582 0.542914 0.083 Uiso 1 1 calc R U . . .
C7_1 C 0.3405(2) 0.6615(2) 0.66498(17) 0.0671(7) Uani 1 1 d . . . . .
H7_1 H 0.358027 0.715725 0.695709 0.080 Uiso 1 1 calc R U . . .
C8_1 C 0.2261(2) 0.58664(18) 0.42471(16) 0.0646(7) Uani 1 1 d . . . . .
C9_1 C 0.2851(2) 0.58366(18) 0.37134(17) 0.0697(7) Uani 1 1 d . . . . .
C10_1 C 0.3837(3) 0.5737(2) 0.4079(2) 0.0801(8) Uani 1 1 d . . . . .
H10_1 H 0.411799 0.568690 0.469775 0.096 Uiso 1 1 calc R U . . .
C11_1 C 0.4375(3) 0.5714(2) 0.3546(3) 0.0987(11) Uani 1 1 d . . . . .
H11_1 H 0.501893 0.564455 0.380613 0.118 Uiso 1 1 calc R U . . .
C12_1 C 0.3989(4) 0.5791(3) 0.2616(3) 0.1164(15) Uani 1 1 d . . . . .
H12_1 H 0.437356 0.577445 0.226239 0.140 Uiso 1 1 calc R U . . .
C13_1 C 0.3052(4) 0.5890(3) 0.2227(2) 0.1046(13) Uani 1 1 d . . . . .
H13_1 H 0.280009 0.594220 0.160578 0.125 Uiso 1 1 calc R U . . .
C14_1 C 0.2444(3) 0.5915(2) 0.2755(2) 0.0827(9) Uani 1 1 d . . . . .
C15_1 C 0.1486(3) 0.6015(2) 0.2384(2) 0.0922(11) Uani 1 1 d . . . . .
H15_1 H 0.122537 0.606488 0.176319 0.111 Uiso 1 1 calc R U . . .
C16_1 C 0.0896(3) 0.6046(2) 0.2893(2) 0.0842(10) Uani 1 1 d . . . . .
C17_1 C -0.0085(3) 0.6153(3) 0.2516(3) 0.1058(13) Uani 1 1 d . . . . .
H17_1 H -0.035156 0.621815 0.189661 0.127 Uiso 1 1 calc R U . . .
C18_1 C -0.0643(3) 0.6164(3) 0.3023(3) 0.1113(14) Uani 1 1 d . . . . .
H18_1 H -0.128484 0.623507 0.275186 0.134 Uiso 1 1 calc R U . . .
C19_1 C -0.0259(3) 0.6067(3) 0.3971(3) 0.1057(12) Uani 1 1 d . . . . .
H19_1 H -0.065046 0.607108 0.431894 0.127 Uiso 1 1 calc R U . . .
C20_1 C 0.0673(2) 0.5971(2) 0.4368(2) 0.0855(9) Uani 1 1 d . . . . .
H20_1 H 0.091550 0.591010 0.498977 0.103 Uiso 1 1 calc R U . . .
C21_1 C 0.1294(2) 0.59587(19) 0.38595(18) 0.0724(8) Uani 1 1 d . . . . .
C1_2 C 0.64998(16) 0.61357(18) 0.93010(16) 0.0574(6) Uani 1 1 d . . . . .
H1_2 H 0.596658 0.644853 0.896519 0.069 Uiso 1 1 calc R U . . .
N1_2 N 0.64028(13) 0.54656(16) 0.98216(13) 0.0565(5) Uani 1 1 d . . . . .
C2_2 C 0.73510(16) 0.63956(18) 0.92293(16) 0.0553(6) Uani 1 1 d . . . . .
H2_2 H 0.738285 0.686874 0.885222 0.066 Uiso 1 1 calc R U . . .
C3_2 C 0.81520(16) 0.59423(18) 0.97258(17) 0.0560(6) Uani 1 1 d . . . . .
C4_2 C 0.80518(19) 0.5240(2) 1.0255(2) 0.0772(9) Uani 1 1 d . . . . .
H4_2 H 0.857246 0.491262 1.059412 0.093 Uiso 1 1 calc R U . . .
C5_2 C 0.7176(2) 0.5022(2) 1.0283(2) 0.0729(8) Uani 1 1 d . . . . .
H5_2 H 0.712351 0.454089 1.064213 0.087 Uiso 1 1 calc R U . . .
C6_2 C 0.90931(17) 0.6200(2) 0.9730(2) 0.0661(7) Uani 1 1 d . . . . .
H6_2 H 0.957442 0.580549 1.002486 0.079 Uiso 1 1 calc R U . . .
C7_2 C 0.93292(17) 0.6894(2) 0.9382(2) 0.0655(7) Uani 1 1 d . . . . .
H7_2 H 0.885717 0.729053 0.907144 0.079 Uiso 1 1 calc R U . . .
C8_2 C 1.02996(15) 0.71206(17) 0.94322(18) 0.0558(6) Uani 1 1 d . . . . .
C9_2 C 1.06106(16) 0.68644(16) 0.87213(18) 0.0561(6) Uani 1 1 d . . . . .
C10_2 C 1.00375(19) 0.6396(2) 0.7947(2) 0.0689(7) Uani 1 1 d . . . . .
H10_2 H 0.942220 0.626143 0.789606 0.083 Uiso 1 1 calc R U . . .
C11_2 C 1.0369(2) 0.6141(2) 0.7283(2) 0.0779(8) Uani 1 1 d . . . . .
H11_2 H 0.998329 0.582945 0.678673 0.094 Uiso 1 1 calc R U . . .
C12_2 C 1.1294(2) 0.6346(2) 0.7342(2) 0.0846(9) Uani 1 1 d . . . . .
H12_2 H 1.151580 0.616649 0.688375 0.101 Uiso 1 1 calc R U . . .
C13_2 C 1.1860(2) 0.6799(2) 0.8052(2) 0.0757(8) Uani 1 1 d . . . . .
H13_2 H 1.246487 0.693810 0.807094 0.091 Uiso 1 1 calc R U . . .
C14_2 C 1.15546(16) 0.70691(17) 0.87768(19) 0.0595(6) Uani 1 1 d . . . . .
C15_2 C 1.21392(17) 0.74953(19) 0.9542(2) 0.0666(7) Uani 1 1 d . . . . .
H15_2 H 1.275456 0.761332 0.958086 0.080 Uiso 1 1 calc R U . . .
C16_2 C 1.18404(16) 0.77510(17) 1.02475(19) 0.0603(6) Uani 1 1 d . . . . .
C17_2 C 1.2432(2) 0.8199(2) 1.1030(2) 0.0799(9) Uani 1 1 d . . . . .
H17_2 H 1.305640 0.829595 1.108856 0.096 Uiso 1 1 calc R U . . .
C18_2 C 1.2116(2) 0.8485(2) 1.1683(2) 0.0856(9) Uani 1 1 d . . . . .
H18_2 H 1.251719 0.878192 1.218205 0.103 Uiso 1 1 calc R U . . .
C19_2 C 1.1176(2) 0.8337(2) 1.1616(2) 0.0832(9) Uani 1 1 d . . . . .
H19_2 H 1.095780 0.854401 1.206698 0.100 Uiso 1 1 calc R U . . .
C20_2 C 1.0589(2) 0.7896(2) 1.08978(19) 0.0688(7) Uani 1 1 d . . . . .
H20_2 H 0.997356 0.779714 1.087005 0.083 Uiso 1 1 calc R U . . .
C21_2 C 1.08892(16) 0.75785(17) 1.01850(18) 0.0568(6) Uani 1 1 d . . . . .


_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_1 2.260(2) 3_667 ?
Cd1 O1_1 2.260(2) . ?
Cd1 N1_2 2.3369(19) . ?
Cd1 N1_2 2.3369(19) 3_667 ?
Cd1 O1 2.345(2) . ?
Cd1 O1 2.345(2) 3_667 ?
C1 O1 1.369(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 H1 0.9584(11) . ?
C1_1 O2_1 1.244(3) . ?
C1_1 O1_1 1.258(3) . ?
C1_1 C2_1 1.503(3) . ?
C2_1 C7_1 1.362(4) . ?
C2_1 C3_1 1.375(4) . ?
C3_1 C4_1 1.398(4) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.368(4) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.382(4) . ?
C5_1 C8_1 1.498(3) . ?
C6_1 C7_1 1.382(4) . ?
C6_1 H6_1 0.9300 . ?
C7_1 H7_1 0.9300 . ?
C8_1 C21_1 1.395(4) . ?
C8_1 C9_1 1.415(4) . ?
C9_1 C10_1 1.421(5) . ?
C9_1 C14_1 1.436(4) . ?
C10_1 C11_1 1.349(5) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.392(6) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.356(6) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.430(5) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.382(5) . ?
C15_1 C16_1 1.384(5) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.416(6) . ?
C16_1 C21_1 1.448(4) . ?
C17_1 C18_1 1.340(6) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.422(6) . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.350(5) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.423(5) . ?
C20_1 H20_1 0.9300 . ?
C1_2 N1_2 1.326(3) . ?
C1_2 C2_2 1.385(3) . ?
C1_2 H1_2 0.9300 . ?
N1_2 C5_2 1.330(3) . ?
C2_2 C3_2 1.381(3) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.372(4) . ?
C3_2 C6_2 1.473(3) . ?
C4_2 C5_2 1.380(4) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.270(4) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.484(3) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C21_2 1.402(4) . ?
C8_2 C9_2 1.403(4) . ?
C9_2 C10_2 1.423(4) . ?
C9_2 C14_2 1.436(3) . ?
C10_2 C11_2 1.355(4) . ?
C10_2 H10_2 0.9300 . ?
C11_2 C12_2 1.406(5) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.343(5) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.423(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.390(4) . ?
C15_2 C16_2 1.385(4) . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.427(4) . ?
C16_2 C21_2 1.434(3) . ?
C17_2 C18_2 1.338(5) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.409(5) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.355(4) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.423(4) . ?
C20_2 H20_2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Cd1 O1_1 180.0 3_667 . ?
O1_1 Cd1 N1_2 88.67(7) 3_667 . ?
O1_1 Cd1 N1_2 91.33(7) . . ?
O1_1 Cd1 N1_2 91.33(7) 3_667 3_667 ?
O1_1 Cd1 N1_2 88.67(7) . 3_667 ?
N1_2 Cd1 N1_2 180.0 . 3_667 ?
O1_1 Cd1 O1 88.44(8) 3_667 . ?
O1_1 Cd1 O1 91.56(8) . . ?
N1_2 Cd1 O1 92.13(8) . . ?
N1_2 Cd1 O1 87.87(8) 3_667 . ?
O1_1 Cd1 O1 91.56(8) 3_667 3_667 ?
O1_1 Cd1 O1 88.44(8) . 3_667 ?
N1_2 Cd1 O1 87.87(8) . 3_667 ?
N1_2 Cd1 O1 92.13(8) 3_667 3_667 ?
O1 Cd1 O1 180.0 . 3_667 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 O1 Cd1 125.0(3) . . ?
C1 O1 H1 112(2) . . ?
Cd1 O1 H1 97(2) . . ?
O2_1 C1_1 O1_1 125.5(2) . . ?
O2_1 C1_1 C2_1 117.7(3) . . ?
O1_1 C1_1 C2_1 116.8(2) . . ?
C1_1 O1_1 Cd1 120.99(17) . . ?
C7_1 C2_1 C3_1 118.8(2) . . ?
C7_1 C2_1 C1_1 119.4(2) . . ?
C3_1 C2_1 C1_1 121.8(2) . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C5_1 C4_1 C3_1 121.3(3) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 C6_1 117.6(2) . . ?
C4_1 C5_1 C8_1 122.5(2) . . ?
C6_1 C5_1 C8_1 119.9(2) . . ?
C5_1 C6_1 C7_1 121.2(3) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C2_1 C7_1 C6_1 120.9(3) . . ?
C2_1 C7_1 H7_1 119.5 . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C21_1 C8_1 C9_1 121.3(3) . . ?
C21_1 C8_1 C5_1 120.0(3) . . ?
C9_1 C8_1 C5_1 118.6(3) . . ?
C8_1 C9_1 C10_1 123.2(3) . . ?
C8_1 C9_1 C14_1 119.1(3) . . ?
C10_1 C9_1 C14_1 117.7(3) . . ?
C11_1 C10_1 C9_1 121.4(3) . . ?
C11_1 C10_1 H10_1 119.3 . . ?
C9_1 C10_1 H10_1 119.3 . . ?
C10_1 C11_1 C12_1 121.5(4) . . ?
C10_1 C11_1 H11_1 119.3 . . ?
C12_1 C11_1 H11_1 119.3 . . ?
C13_1 C12_1 C11_1 119.9(4) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C14_1 121.2(4) . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C15_1 C14_1 C13_1 123.0(3) . . ?
C15_1 C14_1 C9_1 118.7(3) . . ?
C13_1 C14_1 C9_1 118.3(4) . . ?
C14_1 C15_1 C16_1 123.2(3) . . ?
C14_1 C15_1 H15_1 118.4 . . ?
C16_1 C15_1 H15_1 118.4 . . ?
C15_1 C16_1 C17_1 123.3(3) . . ?
C15_1 C16_1 C21_1 118.8(3) . . ?
C17_1 C16_1 C21_1 117.9(4) . . ?
C18_1 C17_1 C16_1 122.1(4) . . ?
C18_1 C17_1 H17_1 118.9 . . ?
C16_1 C17_1 H17_1 118.9 . . ?
C17_1 C18_1 C19_1 120.4(4) . . ?
C17_1 C18_1 H18_1 119.8 . . ?
C19_1 C18_1 H18_1 119.8 . . ?
C20_1 C19_1 C18_1 120.0(4) . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 121.7(3) . . ?
C19_1 C20_1 H20_1 119.2 . . ?
C21_1 C20_1 H20_1 119.2 . . ?
C8_1 C21_1 C20_1 123.2(3) . . ?
C8_1 C21_1 C16_1 118.9(3) . . ?
C20_1 C21_1 C16_1 117.9(3) . . ?
N1_2 C1_2 C2_2 123.6(2) . . ?
N1_2 C1_2 H1_2 118.2 . . ?
C2_2 C1_2 H1_2 118.2 . . ?
C1_2 N1_2 C5_2 116.7(2) . . ?
C1_2 N1_2 Cd1 125.84(16) . . ?
C5_2 N1_2 Cd1 117.41(16) . . ?
C3_2 C2_2 C1_2 119.1(2) . . ?
C3_2 C2_2 H2_2 120.5 . . ?
C1_2 C2_2 H2_2 120.5 . . ?
C4_2 C3_2 C2_2 117.4(2) . . ?
C4_2 C3_2 C6_2 119.6(2) . . ?
C2_2 C3_2 C6_2 123.0(2) . . ?
C3_2 C4_2 C5_2 119.8(3) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
N1_2 C5_2 C4_2 123.4(2) . . ?
N1_2 C5_2 H5_2 118.3 . . ?
C4_2 C5_2 H5_2 118.3 . . ?
C7_2 C6_2 C3_2 128.1(3) . . ?
C7_2 C6_2 H6_2 116.0 . . ?
C3_2 C6_2 H6_2 116.0 . . ?
C6_2 C7_2 C8_2 125.1(2) . . ?
C6_2 C7_2 H7_2 117.5 . . ?
C8_2 C7_2 H7_2 117.5 . . ?
C21_2 C8_2 C9_2 121.2(2) . . ?
C21_2 C8_2 C7_2 119.8(2) . . ?
C9_2 C8_2 C7_2 118.9(2) . . ?
C8_2 C9_2 C10_2 123.1(2) . . ?
C8_2 C9_2 C14_2 118.9(2) . . ?
C10_2 C9_2 C14_2 118.0(2) . . ?
C11_2 C10_2 C9_2 121.4(3) . . ?
C11_2 C10_2 H10_2 119.3 . . ?
C9_2 C10_2 H10_2 119.3 . . ?
C10_2 C11_2 C12_2 120.3(3) . . ?
C10_2 C11_2 H11_2 119.9 . . ?
C12_2 C11_2 H11_2 119.9 . . ?
C13_2 C12_2 C11_2 120.7(3) . . ?
C13_2 C12_2 H12_2 119.6 . . ?
C11_2 C12_2 H12_2 119.6 . . ?
C12_2 C13_2 C14_2 121.5(3) . . ?
C12_2 C13_2 H13_2 119.3 . . ?
C14_2 C13_2 H13_2 119.3 . . ?
C15_2 C14_2 C13_2 122.7(2) . . ?
C15_2 C14_2 C9_2 119.1(2) . . ?
C13_2 C14_2 C9_2 118.2(3) . . ?
C16_2 C15_2 C14_2 122.5(2) . . ?
C16_2 C15_2 H15_2 118.7 . . ?
C14_2 C15_2 H15_2 118.7 . . ?
C15_2 C16_2 C17_2 122.9(3) . . ?
C15_2 C16_2 C21_2 118.9(2) . . ?
C17_2 C16_2 C21_2 118.2(3) . . ?
C18_2 C17_2 C16_2 122.0(3) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C17_2 C18_2 C19_2 120.1(3) . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.5(3) . . ?
C20_2 C19_2 H19_2 119.7 . . ?
C18_2 C19_2 H19_2 119.8 . . ?
C19_2 C20_2 C21_2 121.7(3) . . ?
C19_2 C20_2 H20_2 119.2 . . ?
C21_2 C20_2 H20_2 119.2 . . ?
C8_2 C21_2 C20_2 123.2(2) . . ?
C8_2 C21_2 C16_2 119.3(2) . . ?
C20_2 C21_2 C16_2 117.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2_1 C1_1 O1_1 Cd1 -3.4(4) . . . . ?
C2_1 C1_1 O1_1 Cd1 177.72(15) . . . . ?
O2_1 C1_1 C2_1 C7_1 4.5(4) . . . . ?
O1_1 C1_1 C2_1 C7_1 -176.6(2) . . . . ?
O2_1 C1_1 C2_1 C3_1 -172.4(3) . . . . ?
O1_1 C1_1 C2_1 C3_1 6.6(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 2.5(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.4(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.3(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.3(5) . . . . ?
C3_1 C4_1 C5_1 C8_1 177.6(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 2.7(5) . . . . ?
C8_1 C5_1 C6_1 C7_1 -177.2(3) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.1(4) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.0(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.6(5) . . . . ?
C4_1 C5_1 C8_1 C21_1 91.6(4) . . . . ?
C6_1 C5_1 C8_1 C21_1 -88.5(3) . . . . ?
C4_1 C5_1 C8_1 C9_1 -90.8(4) . . . . ?
C6_1 C5_1 C8_1 C9_1 89.1(3) . . . . ?
C21_1 C8_1 C9_1 C10_1 -179.5(3) . . . . ?
C5_1 C8_1 C9_1 C10_1 2.9(4) . . . . ?
C21_1 C8_1 C9_1 C14_1 0.8(4) . . . . ?
C5_1 C8_1 C9_1 C14_1 -176.8(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -179.9(3) . . . . ?
C14_1 C9_1 C10_1 C11_1 -0.2(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.3(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 -0.2(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.1(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 180.0(4) . . . . ?
C12_1 C13_1 C14_1 C9_1 0.2(5) . . . . ?
C8_1 C9_1 C14_1 C15_1 -0.2(4) . . . . ?
C10_1 C9_1 C14_1 C15_1 -179.8(3) . . . . ?
C8_1 C9_1 C14_1 C13_1 179.6(3) . . . . ?
C10_1 C9_1 C14_1 C13_1 -0.1(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 -179.6(3) . . . . ?
C9_1 C14_1 C15_1 C16_1 0.1(5) . . . . ?
C14_1 C15_1 C16_1 C17_1 179.6(3) . . . . ?
C14_1 C15_1 C16_1 C21_1 -0.7(5) . . . . ?
C15_1 C16_1 C17_1 C18_1 178.8(4) . . . . ?
C21_1 C16_1 C17_1 C18_1 -0.9(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.1(7) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.5(7) . . . . ?
C18_1 C19_1 C20_1 C21_1 -0.2(6) . . . . ?
C9_1 C8_1 C21_1 C20_1 178.5(3) . . . . ?
C5_1 C8_1 C21_1 C20_1 -3.9(4) . . . . ?
C9_1 C8_1 C21_1 C16_1 -1.4(4) . . . . ?
C5_1 C8_1 C21_1 C16_1 176.2(3) . . . . ?
C19_1 C20_1 C21_1 C8_1 179.5(3) . . . . ?
C19_1 C20_1 C21_1 C16_1 -0.6(5) . . . . ?
C15_1 C16_1 C21_1 C8_1 1.3(4) . . . . ?
C17_1 C16_1 C21_1 C8_1 -179.0(3) . . . . ?
C15_1 C16_1 C21_1 C20_1 -178.6(3) . . . . ?
C17_1 C16_1 C21_1 C20_1 1.1(4) . . . . ?
C2_2 C1_2 N1_2 C5_2 -1.0(4) . . . . ?
C2_2 C1_2 N1_2 Cd1 178.90(19) . . . . ?
N1_2 C1_2 C2_2 C3_2 -0.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.2(4) . . . . ?
C1_2 C2_2 C3_2 C6_2 -176.7(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.8(5) . . . . ?
C6_2 C3_2 C4_2 C5_2 177.2(3) . . . . ?
C1_2 N1_2 C5_2 C4_2 1.4(5) . . . . ?
Cd1 N1_2 C5_2 C4_2 -178.5(3) . . . . ?
C3_2 C4_2 C5_2 N1_2 -0.5(6) . . . . ?
C4_2 C3_2 C6_2 C7_2 -170.0(3) . . . . ?
C2_2 C3_2 C6_2 C7_2 7.9(5) . . . . ?
C3_2 C6_2 C7_2 C8_2 178.5(3) . . . . ?
C6_2 C7_2 C8_2 C21_2 -84.4(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 95.2(4) . . . . ?
C21_2 C8_2 C9_2 C10_2 179.7(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.1(4) . . . . ?
C21_2 C8_2 C9_2 C14_2 0.7(4) . . . . ?
C7_2 C8_2 C9_2 C14_2 -178.9(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -178.5(3) . . . . ?
C14_2 C9_2 C10_2 C11_2 0.5(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.7(5) . . . . ?
C10_2 C11_2 C12_2 C13_2 -0.2(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.4(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 176.5(3) . . . . ?
C12_2 C13_2 C14_2 C9_2 -1.5(4) . . . . ?
C8_2 C9_2 C14_2 C15_2 1.5(4) . . . . ?
C10_2 C9_2 C14_2 C15_2 -177.5(2) . . . . ?
C8_2 C9_2 C14_2 C13_2 179.6(2) . . . . ?
C10_2 C9_2 C14_2 C13_2 0.5(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -179.5(3) . . . . ?
C9_2 C14_2 C15_2 C16_2 -1.5(4) . . . . ?
C14_2 C15_2 C16_2 C17_2 -179.2(3) . . . . ?
C14_2 C15_2 C16_2 C21_2 -0.6(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 176.3(3) . . . . ?
C21_2 C16_2 C17_2 C18_2 -2.3(4) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.8(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 0.9(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 -0.9(5) . . . . ?
C9_2 C8_2 C21_2 C20_2 176.4(2) . . . . ?
C7_2 C8_2 C21_2 C20_2 -4.0(4) . . . . ?
C9_2 C8_2 C21_2 C16_2 -2.9(4) . . . . ?
C7_2 C8_2 C21_2 C16_2 176.7(2) . . . . ?
C19_2 C20_2 C21_2 C8_2 -179.9(3) . . . . ?
C19_2 C20_2 C21_2 C16_2 -0.6(4) . . . . ?
C15_2 C16_2 C21_2 C8_2 2.9(4) . . . . ?
C17_2 C16_2 C21_2 C8_2 -178.6(2) . . . . ?
C15_2 C16_2 C21_2 C20_2 -176.5(2) . . . . ?
C17_2 C16_2 C21_2 C20_2 2.1(4) . . . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_YB_182
_database_code_depnum_ccdc_archive 'CCDC 2394025'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C154 H112 Cd2 N4 O10'
_chemical_formula_weight         2403.27

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.4148(4)
_cell_length_b                   15.8764(5)
_cell_length_c                   16.3965(5)
_cell_angle_alpha                61.050(2)
_cell_angle_beta                 75.044(3)
_cell_angle_gamma                63.886(5)
_cell_volume                     2943.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    0.428
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112254
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         26.371
_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             12026
_reflns_number_gt                10281
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0403P)²+1.2284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         12026
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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 0.11792(2) 0.50778(2) 0.41148(2) 0.03297(6) Uani 1 1 d . . . . .
C1 C 0.07841(17) 0.34177(16) 0.65034(15) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.09217(15) 0.41342(14) 0.35013(13) 0.0399(4) Uani 1 1 d . . . . .
O1 O 0.08380(12) 0.40654(12) 0.56689(10) 0.0436(4) Uani 1 1 d . . . . .
O4 O 0.36142(17) 0.3790(2) 0.44593(15) 0.0873(7) Uani 1 1 d . . . . .
C4 C 0.36000(17) 0.17421(16) 0.69796(15) 0.0369(5) Uani 1 1 d . . . . .
H4 H 0.424742 0.173750 0.669023 0.044 Uiso 1 1 calc R U . . .
O3 O 0.26411(14) 0.5052(2) 0.32977(14) 0.0753(6) Uani 1 1 d . . . . .
C3 C 0.27196(16) 0.25371(16) 0.65353(14) 0.0336(5) Uani 1 1 d . . . . .
H3 H 0.277813 0.305611 0.594777 0.040 Uiso 1 1 calc R U . . .
O5 O 0.5246(2) 0.3192(3) 0.5512(2) 0.1133(11) Uani 1 1 d . . . . .
H5A H 0.476(3) 0.344(3) 0.516(3) 0.117(17) Uiso 1 1 d . . . . .
C5 C 0.35328(16) 0.09488(16) 0.78529(15) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.51504(17) 0.02993(18) 0.86380(15) 0.0405(5) Uani 1 1 d . . . . .
C8 C 0.44973(17) 0.00885(17) 0.83194(15) 0.0392(5) Uani 1 1 d . . . . .
C7 C 0.16745(16) 0.17739(16) 0.78372(14) 0.0358(5) Uani 1 1 d . . . . .
H7 H 0.102694 0.178524 0.813054 0.043 Uiso 1 1 calc R U . . .
C6 C 0.25566(17) 0.09749(17) 0.82704(15) 0.0403(5) Uani 1 1 d . . . . .
H6 H 0.249662 0.044632 0.885029 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4916(2) 0.1283(2) 0.86007(17) 0.0504(6) Uani 1 1 d . . . . .
H10 H 0.430450 0.182355 0.834510 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5552(2) 0.1459(2) 0.89251(18) 0.0585(7) Uani 1 1 d . . . . .
H11 H 0.537714 0.211490 0.888609 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6476(2) 0.0658(3) 0.93206(18) 0.0618(8) Uani 1 1 d . . . . .
H12 H 0.691371 0.078790 0.953564 0.074 Uiso 1 1 calc R U . . .
C14 C 0.60932(18) -0.0522(2) 0.90538(16) 0.0472(6) Uani 1 1 d . . . . .
C13 C 0.6733(2) -0.0297(2) 0.93907(17) 0.0585(7) Uani 1 1 d . . . . .
H13 H 0.734224 -0.082199 0.966528 0.070 Uiso 1 1 calc R U . . .
C15 C 0.63426(19) -0.1498(2) 0.91188(18) 0.0549(7) Uani 1 1 d . . . . .
H15 H 0.695531 -0.202438 0.938446 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5711(2) -0.17189(19) 0.88017(17) 0.0507(6) Uani 1 1 d . . . . .
C19 C 0.4447(3) -0.2114(2) 0.8097(2) 0.0663(8) Uani 1 1 d . . . . .
H19 H 0.403371 -0.225020 0.786188 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5382(3) -0.2907(2) 0.8495(2) 0.0767(10) Uani 1 1 d . . . . .
H18 H 0.558183 -0.356081 0.851852 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5984(2) -0.2716(2) 0.8840(2) 0.0678(8) Uani 1 1 d . . . . .
H17 H 0.659284 -0.324782 0.911006 0.081 Uiso 1 1 calc R U . . .
C21 C 0.47581(18) -0.09121(18) 0.83995(15) 0.0427(5) Uani 1 1 d . . . . .
C20 C 0.4145(2) -0.1156(2) 0.80537(18) 0.0537(6) Uani 1 1 d . . . . .
H20 H 0.352298 -0.064749 0.779248 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3499(2) 0.4422(2) 0.3638(2) 0.0526(7) Uani 1 1 d . . . . .
C23 C 0.44312(18) 0.4502(2) 0.29689(16) 0.0434(5) Uani 1 1 d . . . . .
C24 C 0.5398(2) 0.3731(2) 0.31793(18) 0.0570(7) Uani 1 1 d . . . . .
H24 H 0.548010 0.314182 0.374249 0.068 Uiso 1 1 calc R U . . .
C25 C 0.62486(19) 0.3821(2) 0.25650(17) 0.0535(7) Uani 1 1 d . . . . .
H25 H 0.689432 0.329032 0.271912 0.064 Uiso 1 1 calc R U . . .
C26 C 0.61486(16) 0.46893(18) 0.17261(15) 0.0389(5) Uani 1 1 d . . . . .
C27 C 0.51779(19) 0.5450(2) 0.15185(19) 0.0637(8) Uani 1 1 d . . . . .
H27 H 0.509079 0.603818 0.095357 0.076 Uiso 1 1 calc R U . . .
C29 C 0.70540(16) 0.48390(17) 0.10612(14) 0.0364(5) Uani 1 1 d . . . . .
C28 C 0.43321(19) 0.5358(2) 0.21313(19) 0.0626(8) Uani 1 1 d . . . . .
H28 H 0.368476 0.588480 0.197389 0.075 Uiso 1 1 calc R U . . .
O2 O -0.00609(12) 0.34658(12) 0.69709(11) 0.0453(4) Uani 1 1 d . . . . .
C2 C 0.17502(15) 0.25618(15) 0.69640(13) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.12440(15) 0.61527(14) 0.46730(13) 0.0410(4) Uani 1 1 d . . . . .
C30 C 0.73965(16) 0.44297(17) 0.04001(15) 0.0371(5) Uani 1 1 d . . . . .
C31 C 0.6957(2) 0.3810(2) 0.03516(17) 0.0502(6) Uani 1 1 d . . . . .
H31 H 0.642023 0.366013 0.077699 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7304(2) 0.3434(2) -0.0300(2) 0.0638(8) Uani 1 1 d . . . . .
H32 H 0.701259 0.302005 -0.030775 0.077 Uiso 1 1 calc R U . . .
C33 C 0.8105(2) 0.3663(2) -0.09690(19) 0.0639(8) Uani 1 1 d . . . . .
H33 H 0.832662 0.340937 -0.142057 0.077 Uiso 1 1 calc R U . . .
C34 C 0.8547(2) 0.4242(2) -0.09557(17) 0.0526(6) Uani 1 1 d . . . . .
H34 H 0.907732 0.438162 -0.139688 0.063 Uiso 1 1 calc R U . . .
C35 C 0.82188(16) 0.46486(17) -0.02767(15) 0.0388(5) Uani 1 1 d . . . . .
C36 C 0.86594(17) 0.52638(18) -0.02627(16) 0.0428(5) Uani 1 1 d . . . . .
H36 H 0.918313 0.541421 -0.070757 0.051 Uiso 1 1 calc R U . . .
C37 C 0.83379(16) 0.56588(17) 0.03974(16) 0.0398(5) Uani 1 1 d . . . . .
C38 C 0.87883(19) 0.62916(19) 0.0407(2) 0.0526(6) Uani 1 1 d . . . . .
H38 H 0.930941 0.644417 -0.004075 0.063 Uiso 1 1 calc R U . . .
C39 C 0.8477(2) 0.6675(2) 0.1049(2) 0.0633(8) Uani 1 1 d . . . . .
H39 H 0.878614 0.708245 0.104625 0.076 Uiso 1 1 calc R U . . .
C40 C 0.7682(2) 0.6456(2) 0.1725(2) 0.0614(8) Uani 1 1 d . . . . .
H40 H 0.747180 0.671772 0.217007 0.074 Uiso 1 1 calc R U . . .
C41 C 0.72171(19) 0.5870(2) 0.17370(18) 0.0516(6) Uani 1 1 d . . . . .
H41 H 0.668755 0.574456 0.218530 0.062 Uiso 1 1 calc R U . . .
C42 C 0.75232(16) 0.54408(17) 0.10771(15) 0.0379(5) Uani 1 1 d . . . . .
C43 C 0.00060(18) 0.44248(18) 0.31912(17) 0.0436(5) Uani 1 1 d . . . . .
H43 H -0.053721 0.499560 0.325035 0.052 Uiso 1 1 calc R U . . .
C44 C -0.01781(19) 0.39335(19) 0.27933(17) 0.0447(6) Uani 1 1 d . . . . .
H44 H -0.082883 0.418140 0.258246 0.054 Uiso 1 1 calc R U . . .
C45 C 0.05986(19) 0.30681(18) 0.27019(17) 0.0447(6) Uani 1 1 d . . . . .
C46 C 0.1559(2) 0.2773(2) 0.3009(2) 0.0600(7) Uani 1 1 d . . . . .
H46 H 0.211487 0.220633 0.295607 0.072 Uiso 1 1 calc R U . . .
C47 C 0.1684(2) 0.3321(2) 0.3390(2) 0.0539(7) Uani 1 1 d . . . . .
H47 H 0.233549 0.311240 0.357909 0.065 Uiso 1 1 calc R U . . .
C48 C 0.0362(2) 0.2525(2) 0.23212(18) 0.0516(6) Uani 1 1 d . . . . .
H48 H -0.030203 0.281867 0.211990 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0987(2) 0.1665(2) 0.22313(18) 0.0506(6) Uani 1 1 d . . . . .
H49 H 0.165803 0.137441 0.241674 0.061 Uiso 1 1 calc R U . . .
C50 C 0.0717(2) 0.11250(19) 0.18647(17) 0.0474(6) Uani 1 1 d . . . . .
C51 C -0.0028(2) 0.1653(2) 0.1231(2) 0.0617(7) Uani 1 1 d . . . . .
H51 H -0.036467 0.236703 0.102999 0.074 Uiso 1 1 calc R U . . .
C52 C -0.0297(3) 0.1152(3) 0.0877(2) 0.0750(9) Uani 1 1 d . . . . .
H52 H -0.080889 0.152910 0.044977 0.090 Uiso 1 1 calc R U . . .
C53 C 0.0196(3) 0.0106(3) 0.1162(2) 0.0727(9) Uani 1 1 d . . . . .
H53 H 0.001619 -0.022532 0.092519 0.087 Uiso 1 1 calc R U . . .
C54 C 0.0966(2) -0.0474(2) 0.18028(19) 0.0559(7) Uani 1 1 d . . . . .
C55 C 0.1486(3) -0.1564(2) 0.2109(2) 0.0711(9) Uani 1 1 d . . . . .
H55 H 0.129760 -0.190553 0.189019 0.085 Uiso 1 1 calc R U . . .
C56 C 0.2247(3) -0.2113(2) 0.2709(2) 0.0784(10) Uani 1 1 d . . . . .
H56 H 0.258618 -0.282421 0.289103 0.094 Uiso 1 1 calc R U . . .
C57 C 0.2526(3) -0.1616(2) 0.3056(2) 0.0739(9) Uani 1 1 d . . . . .
H57 H 0.305413 -0.199616 0.346681 0.089 Uiso 1 1 calc R U . . .
C58 C 0.2031(2) -0.0583(2) 0.27994(18) 0.0582(7) Uani 1 1 d . . . . .
H58 H 0.221888 -0.026948 0.304999 0.070 Uiso 1 1 calc R U . . .
C59 C 0.1242(2) 0.00302(19) 0.21643(16) 0.0473(6) Uani 1 1 d . . . . .
C60 C 0.20993(19) 0.59350(19) 0.50304(18) 0.0473(6) Uani 1 1 d . . . . .
H60 H 0.265592 0.532014 0.508987 0.057 Uiso 1 1 calc R U . . .
C61 C 0.2196(2) 0.6575(2) 0.53142(19) 0.0509(6) Uani 1 1 d . . . . .
H61 H 0.280873 0.639164 0.555700 0.061 Uiso 1 1 calc R U . . .
C62 C 0.13744(19) 0.75026(19) 0.52375(17) 0.0451(6) Uani 1 1 d . . . . .
C63 C 0.0491(2) 0.7709(2) 0.48824(18) 0.0488(6) Uani 1 1 d . . . . .
H63 H -0.008466 0.830818 0.483026 0.059 Uiso 1 1 calc R U . . .
C64 C 0.04555(19) 0.70367(19) 0.46059(18) 0.0472(6) Uani 1 1 d . . . . .
H64 H -0.014779 0.720413 0.435898 0.057 Uiso 1 1 calc R U . . .
C65 C 0.1421(2) 0.8245(2) 0.54920(18) 0.0504(6) Uani 1 1 d . . . . .
H65 H 0.080119 0.866174 0.567885 0.061 Uiso 1 1 calc R U . . .
C66 C 0.2269(2) 0.83753(19) 0.54796(17) 0.0479(6) Uani 1 1 d . . . . .
H66 H 0.289547 0.795226 0.530715 0.057 Uiso 1 1 calc R U . . .
C67 C 0.22832(19) 0.91476(19) 0.57216(17) 0.0452(6) Uani 1 1 d . . . . .
C68 C 0.1664(2) 0.9329(2) 0.64537(19) 0.0585(7) Uani 1 1 d . . . . .
H68 H 0.125086 0.894260 0.680655 0.070 Uiso 1 1 calc R U . . .
C69 C 0.1638(2) 1.0080(2) 0.6683(2) 0.0638(8) Uani 1 1 d . . . . .
H69 H 0.120858 1.019178 0.718071 0.077 Uiso 1 1 calc R U . . .
C70 C 0.2240(2) 1.0645(2) 0.6180(2) 0.0575(7) Uani 1 1 d . . . . .
H70 H 0.222022 1.113957 0.634040 0.069 Uiso 1 1 calc R U . . .
C71 C 0.28919(19) 1.04974(18) 0.54199(17) 0.0451(6) Uani 1 1 d . . . . .
C72 C 0.3515(2) 1.1087(2) 0.4887(2) 0.0569(7) Uani 1 1 d . . . . .
H72 H 0.350571 1.157978 0.504539 0.068 Uiso 1 1 calc R U . . .
C73 C 0.4126(3) 1.0946(2) 0.4151(2) 0.0707(8) Uani 1 1 d . . . . .
H73 H 0.452471 1.134723 0.380134 0.085 Uiso 1 1 calc R U . . .
C74 C 0.4160(3) 1.0200(3) 0.3912(2) 0.0703(8) Uani 1 1 d . . . . .
H74 H 0.458271 1.010883 0.340368 0.084 Uiso 1 1 calc R U . . .
C75 C 0.3583(2) 0.9605(2) 0.44123(18) 0.0558(7) Uani 1 1 d . . . . .
H75 H 0.362057 0.910860 0.424436 0.067 Uiso 1 1 calc R U . . .
C76 C 0.29245(18) 0.97308(18) 0.51876(16) 0.0417(5) Uani 1 1 d . . . . .
C77 C 0.4859(3) 0.3722(3) 0.6074(3) 0.1053(13) Uani 1 1 d . . . . .
H77A H 0.539930 0.354129 0.643708 0.158 Uiso 1 1 calc R U . . .
H77B H 0.430273 0.353358 0.648434 0.158 Uiso 1 1 calc R U . . .
H77C H 0.460673 0.445553 0.568859 0.158 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 O3 2.1811(17) . ?
Cd1 O2 2.3086(15) 2_566 ?
Cd1 O1 2.3243(15) . ?
Cd1 N2 2.3356(18) . ?
Cd1 N1 2.3526(18) . ?
Cd1 O1 2.6236(16) 2_566 ?
C1 O2 1.253(3) . ?
C1 O1 1.261(3) . ?
C1 C2 1.497(3) . ?
N1 C47 1.336(3) . ?
N1 C43 1.341(3) . ?
O4 C22 1.228(3) . ?
C4 C3 1.383(3) . ?
C4 C5 1.391(3) . ?
O3 C22 1.253(3) . ?
C3 C2 1.386(3) . ?
O5 C77 1.393(5) . ?
C5 C6 1.389(3) . ?
C5 C8 1.500(3) . ?
C9 C8 1.404(3) . ?
C9 C10 1.418(4) . ?
C9 C14 1.438(3) . ?
C8 C21 1.407(3) . ?
C7 C6 1.380(3) . ?
C7 C2 1.390(3) . ?
C10 C11 1.351(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.344(4) . ?
C14 C15 1.382(4) . ?
C14 C13 1.424(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.426(4) . ?
C16 C21 1.436(3) . ?
C19 C20 1.354(4) . ?
C19 C18 1.411(5) . ?
C18 C17 1.349(5) . ?
C21 C20 1.424(4) . ?
C22 C23 1.509(3) . ?
C23 C28 1.370(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.384(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.376(3) . ?
C26 C29 1.495(3) . ?
C27 C28 1.378(3) . ?
C29 C30 1.402(3) . ?
C29 C42 1.405(3) . ?
N2 C64 1.336(3) . ?
N2 C60 1.336(3) . ?
C30 C31 1.424(3) . ?
C30 C35 1.438(3) . ?
C31 C32 1.350(4) . ?
C32 C33 1.414(4) . ?
C33 C34 1.340(4) . ?
C34 C35 1.427(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.386(3) . ?
C37 C38 1.423(3) . ?
C37 C42 1.432(3) . ?
C38 C39 1.349(4) . ?
C39 C40 1.410(4) . ?
C40 C41 1.357(4) . ?
C41 C42 1.425(3) . ?
C43 C44 1.367(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.396(4) . ?
C45 C48 1.462(3) . ?
C46 C47 1.378(4) . ?
C48 C49 1.319(3) . ?
C49 C50 1.470(4) . ?
C50 C51 1.369(4) . ?
C50 C59 1.429(3) . ?
C51 C52 1.399(4) . ?
C52 C53 1.364(5) . ?
C53 C54 1.396(4) . ?
C54 C59 1.419(4) . ?
C54 C55 1.421(4) . ?
C55 C56 1.347(5) . ?
C56 C57 1.393(5) . ?
C57 C58 1.353(4) . ?
C58 C59 1.408(4) . ?
C60 C61 1.374(3) . ?
C61 C62 1.396(4) . ?
C62 C63 1.378(3) . ?
C62 C65 1.459(3) . ?
C63 C64 1.369(3) . ?
C65 C66 1.320(3) . ?
C66 C67 1.469(3) . ?
C67 C68 1.369(4) . ?
C67 C76 1.425(3) . ?
C68 C69 1.397(4) . ?
C69 C70 1.354(4) . ?
C70 C71 1.405(4) . ?
C71 C72 1.411(4) . ?
C71 C76 1.420(3) . ?
C72 C73 1.350(4) . ?
C73 C74 1.395(4) . ?
C74 C75 1.358(4) . ?
C75 C76 1.419(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
O3 Cd1 O2 99.23(7) . 2_566 ?
O3 Cd1 O1 130.89(7) . . ?
O2 Cd1 O1 129.56(6) 2_566 . ?
O3 Cd1 N2 92.01(8) . . ?
O2 Cd1 N2 88.08(6) 2_566 . ?
O1 Cd1 N2 85.29(6) . . ?
O3 Cd1 N1 92.03(7) . . ?
O2 Cd1 N1 86.15(6) 2_566 . ?
O1 Cd1 N1 95.95(6) . . ?
N2 Cd1 N1 173.43(6) . . ?
O3 Cd1 O1 151.63(7) . 2_566 ?
O2 Cd1 O1 52.47(5) 2_566 2_566 ?
O1 Cd1 O1 77.16(5) . 2_566 ?
N2 Cd1 O1 85.66(6) . 2_566 ?
N1 Cd1 O1 88.32(6) . 2_566 ?
O2 C1 O1 122.0(2) . . ?
O2 C1 C2 118.13(19) . . ?
O1 C1 C2 119.9(2) . . ?
C47 N1 C43 116.0(2) . . ?
C47 N1 Cd1 122.55(16) . . ?
C43 N1 Cd1 121.35(15) . . ?
C1 O1 Cd1 171.48(15) . . ?
C1 O1 Cd1 85.28(13) . 2_566 ?
Cd1 O1 Cd1 102.83(5) . 2_566 ?
C3 C4 C5 121.0(2) . . ?
C22 O3 Cd1 122.41(19) . . ?
C4 C3 C2 120.10(19) . . ?
C6 C5 C4 118.32(19) . . ?
C6 C5 C8 121.47(19) . . ?
C4 C5 C8 120.21(19) . . ?
C8 C9 C10 123.3(2) . . ?
C8 C9 C14 119.3(2) . . ?
C10 C9 C14 117.3(2) . . ?
C9 C8 C21 120.7(2) . . ?
C9 C8 C5 119.7(2) . . ?
C21 C8 C5 119.6(2) . . ?
C6 C7 C2 120.2(2) . . ?
C7 C6 C5 121.0(2) . . ?
C11 C10 C9 122.0(2) . . ?
C10 C11 C12 120.4(3) . . ?
C13 C12 C11 120.4(3) . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 C9 119.2(2) . . ?
C13 C14 C9 118.4(2) . . ?
C12 C13 C14 121.4(3) . . ?
C14 C15 C16 122.3(2) . . ?
C15 C16 C17 122.3(2) . . ?
C15 C16 C21 119.2(2) . . ?
C17 C16 C21 118.5(3) . . ?
C20 C19 C18 120.9(3) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C17 C16 121.6(3) . . ?
C8 C21 C20 122.9(2) . . ?
C8 C21 C16 119.2(2) . . ?
C20 C21 C16 117.7(2) . . ?
C19 C20 C21 121.4(3) . . ?
O4 C22 O3 124.5(2) . . ?
O4 C22 C23 120.1(3) . . ?
O3 C22 C23 115.3(2) . . ?
C28 C23 C24 118.2(2) . . ?
C28 C23 C22 120.2(2) . . ?
C24 C23 C22 121.6(2) . . ?
C23 C24 C25 121.0(2) . . ?
C26 C25 C24 120.7(2) . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 C29 119.7(2) . . ?
C25 C26 C29 122.5(2) . . ?
C26 C27 C28 121.3(2) . . ?
C30 C29 C42 120.41(19) . . ?
C30 C29 C26 120.5(2) . . ?
C42 C29 C26 119.00(19) . . ?
C23 C28 C27 120.9(2) . . ?
C1 O2 Cd1 100.24(13) . 2_566 ?
C3 C2 C7 119.31(18) . . ?
C3 C2 C1 121.27(18) . . ?
C7 C2 C1 119.42(19) . . ?
C64 N2 C60 116.9(2) . . ?
C64 N2 Cd1 121.97(15) . . ?
C60 N2 Cd1 121.06(16) . . ?
C29 C30 C31 123.1(2) . . ?
C29 C30 C35 119.5(2) . . ?
C31 C30 C35 117.4(2) . . ?
C32 C31 C30 121.3(2) . . ?
C31 C32 C33 120.9(3) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 121.2(2) . . ?
C36 C35 C34 121.8(2) . . ?
C36 C35 C30 119.3(2) . . ?
C34 C35 C30 118.9(2) . . ?
C37 C36 C35 121.7(2) . . ?
C36 C37 C38 121.5(2) . . ?
C36 C37 C42 119.4(2) . . ?
C38 C37 C42 119.1(2) . . ?
C39 C38 C37 121.6(3) . . ?
C38 C39 C40 119.6(3) . . ?
C41 C40 C39 121.0(3) . . ?
C40 C41 C42 121.4(2) . . ?
C29 C42 C41 123.1(2) . . ?
C29 C42 C37 119.7(2) . . ?
C41 C42 C37 117.3(2) . . ?
N1 C43 C44 124.0(2) . . ?
C43 C44 C45 120.5(2) . . ?
C44 C45 C46 115.7(2) . . ?
C44 C45 C48 119.2(2) . . ?
C46 C45 C48 125.1(2) . . ?
C47 C46 C45 120.2(2) . . ?
N1 C47 C46 123.6(2) . . ?
C49 C48 C45 127.3(3) . . ?
C48 C49 C50 125.9(3) . . ?
C51 C50 C59 118.9(2) . . ?
C51 C50 C49 121.2(2) . . ?
C59 C50 C49 120.0(2) . . ?
C50 C51 C52 122.0(3) . . ?
C53 C52 C51 119.6(3) . . ?
C52 C53 C54 121.1(3) . . ?
C53 C54 C59 119.5(3) . . ?
C53 C54 C55 121.9(3) . . ?
C59 C54 C55 118.5(3) . . ?
C56 C55 C54 121.5(3) . . ?
C55 C56 C57 120.0(3) . . ?
C58 C57 C56 120.4(3) . . ?
C57 C58 C59 122.0(3) . . ?
C58 C59 C54 117.6(2) . . ?
C58 C59 C50 123.5(2) . . ?
C54 C59 C50 118.9(2) . . ?
N2 C60 C61 123.2(2) . . ?
C60 C61 C62 119.9(2) . . ?
C63 C62 C61 116.3(2) . . ?
C63 C62 C65 120.1(2) . . ?
C61 C62 C65 123.6(2) . . ?
C64 C63 C62 120.5(2) . . ?
N2 C64 C63 123.3(2) . . ?
C66 C65 C62 125.5(2) . . ?
C65 C66 C67 124.0(2) . . ?
C68 C67 C76 119.2(2) . . ?
C68 C67 C66 120.2(2) . . ?
C76 C67 C66 120.5(2) . . ?
C67 C68 C69 121.5(3) . . ?
C70 C69 C68 120.0(3) . . ?
C69 C70 C71 121.3(2) . . ?
C70 C71 C72 121.7(2) . . ?
C70 C71 C76 118.9(2) . . ?
C72 C71 C76 119.4(2) . . ?
C73 C72 C71 120.9(3) . . ?
C72 C73 C74 120.2(3) . . ?
C75 C74 C73 120.9(3) . . ?
C74 C75 C76 120.9(3) . . ?
C75 C76 C71 117.7(2) . . ?
C75 C76 C67 123.3(2) . . ?
C71 C76 C67 119.0(2) . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_YB184C_a
_database_code_depnum_ccdc_archive 'CCDC 2394026'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_YB184C_a            
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cd1      --O1       .       15.3 s.u.  
RESPONSE: All the atoms have been asigned correctly. This
 is probably due to the heavy atom Cd.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H104 Cd2 N4 O8'
_chemical_formula_weight         2339.19

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.408(6)
_cell_length_b                   27.538(9)
_cell_length_c                   22.646(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.654(8)
_cell_angle_gamma                90
_cell_volume                     11745(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9445
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             4816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest with Photo II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119334
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         26.372
_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             12013
_reflns_number_gt                9907
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0315P)²+16.4981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         12013
_refine_ls_number_parameters     767
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.57445(2) 0.46941(2) 0.57627(2) 0.04546(7) Uani 1 1 d . . . . .
O1 O 0.68518(10) 0.42470(8) 0.59236(9) 0.0674(5) Uani 1 1 d . . . . .
N1 N 0.63489(11) 0.54157(8) 0.59574(11) 0.0549(5) Uani 1 1 d . . . . .
C1 C 0.69557(13) 0.42095(9) 0.64999(12) 0.0498(6) Uani 1 1 d . . . . .
O2 O 0.65436(10) 0.43848(8) 0.67335(9) 0.0660(5) Uani 1 1 d . . . . .
N2 N 0.51889(12) 0.39470(8) 0.55636(11) 0.0556(5) Uani 1 1 d . . . . .
C2 C 0.76062(12) 0.39417(8) 0.69400(11) 0.0439(5) Uani 1 1 d . . . . .
O3 O 0.53966(10) 0.48162(7) 0.46489(9) 0.0572(5) Uani 1 1 d . . . . .
C3 C 0.76811(14) 0.38456(11) 0.75566(13) 0.0579(7) Uani 1 1 d . . . . .
H3 H 0.733561 0.395084 0.770072 0.069 Uiso 1 1 calc R U . . .
C4 C 0.82681(14) 0.35924(11) 0.79685(13) 0.0604(7) Uani 1 1 d . . . . .
H4 H 0.830788 0.352677 0.838382 0.073 Uiso 1 1 calc R U . . .
O4 O 0.49009(10) 0.49963(7) 0.36364(9) 0.0610(5) Uani 1 1 d . . . . .
C5 C 0.87904(13) 0.34379(10) 0.77706(12) 0.0504(6) Uani 1 1 d . . . . .
C6 C 0.87148(15) 0.35364(12) 0.71505(13) 0.0638(8) Uani 1 1 d . . . . .
H6 H 0.906400 0.343626 0.700804 0.077 Uiso 1 1 calc R U . . .
C7 C 0.81239(14) 0.37831(11) 0.67372(13) 0.0592(7) Uani 1 1 d . . . . .
H7 H 0.807706 0.384191 0.631847 0.071 Uiso 1 1 calc R U . . .
C8 C 0.94323(13) 0.31794(11) 0.82300(12) 0.0563(7) Uani 1 1 d . . . . .
C9 C 0.95070(15) 0.26746(11) 0.81817(14) 0.0631(8) Uani 1 1 d . . . . .
C10 C 0.8991(2) 0.23811(13) 0.77231(16) 0.0855(11) Uani 1 1 d . . . . .
H10 H 0.858486 0.252656 0.742991 0.103 Uiso 1 1 calc R U . . .
C11 C 0.9071(3) 0.18957(15) 0.7698(2) 0.1138(16) Uani 1 1 d . . . . .
H11 H 0.871912 0.171418 0.739088 0.137 Uiso 1 1 calc R U . . .
C12 C 0.9672(3) 0.16632(17) 0.8125(2) 0.1175(16) Uani 1 1 d . . . . .
H12 H 0.971717 0.132840 0.810245 0.141 Uiso 1 1 calc R U . . .
C13 C 1.0186(2) 0.19188(15) 0.8568(2) 0.0921(12) Uani 1 1 d . . . . .
H13 H 1.059242 0.175948 0.883958 0.110 Uiso 1 1 calc R U . . .
C14 C 1.01243(17) 0.24350(13) 0.86329(15) 0.0727(9) Uani 1 1 d . . . . .
C15 C 1.06061(16) 0.26991(14) 0.91065(16) 0.0764(10) Uani 1 1 d . . . . .
H15 H 1.100054 0.254031 0.939754 0.092 Uiso 1 1 calc R U . . .
C16 C 1.05409(14) 0.31951(14) 0.91795(14) 0.0721(9) Uani 1 1 d . . . . .
C17 C 1.10214(19) 0.34707(18) 0.96842(18) 0.0986(13) Uani 1 1 d . . . . .
H17 H 1.141536 0.331718 0.998344 0.118 Uiso 1 1 calc R U . . .
C19 C 1.0359(2) 0.42043(17) 0.9280(2) 0.1092(14) Uani 1 1 d . . . . .
H19 H 1.031283 0.453794 0.931493 0.131 Uiso 1 1 calc R U . . .
C18 C 1.0931(2) 0.39456(19) 0.9748(2) 0.1139(16) Uani 1 1 d . . . . .
H18 H 1.124521 0.411014 1.010267 0.137 Uiso 1 1 calc R U . . .
C20 C 0.98832(17) 0.39526(14) 0.87844(16) 0.0808(10) Uani 1 1 d . . . . .
H20 H 0.950987 0.411977 0.847902 0.097 Uiso 1 1 calc R U . . .
C21 C 0.99354(14) 0.34462(12) 0.87157(13) 0.0615(7) Uani 1 1 d . . . . .
C22 C 0.53730(12) 0.47872(8) 0.40879(12) 0.0430(5) Uani 1 1 d . . . . .
C23 C 0.59320(12) 0.45032(8) 0.39613(11) 0.0411(5) Uani 1 1 d . . . . .
C24 C 0.58983(13) 0.44449(9) 0.33436(11) 0.0479(6) Uani 1 1 d . . . . .
H24 H 0.550899 0.456416 0.300159 0.057 Uiso 1 1 calc R U . . .
C25 C 0.64352(13) 0.42123(10) 0.32300(12) 0.0523(6) Uani 1 1 d . . . . .
H25 H 0.640450 0.417822 0.281153 0.063 Uiso 1 1 calc R U . . .
C26 C 0.70221(13) 0.40278(10) 0.37294(12) 0.0507(6) Uani 1 1 d . . . . .
C27 C 0.70376(14) 0.40742(11) 0.43401(12) 0.0597(7) Uani 1 1 d . . . . .
H27 H 0.741639 0.394270 0.468098 0.072 Uiso 1 1 calc R U . . .
C29 C 0.76327(14) 0.38025(11) 0.36210(12) 0.0560(7) Uani 1 1 d . . . . .
C28 C 0.65058(13) 0.43108(10) 0.44587(12) 0.0529(6) Uani 1 1 d . . . . .
H28 H 0.653381 0.434111 0.487678 0.063 Uiso 1 1 calc R U . . .
C30 C 0.81027(15) 0.41059(12) 0.34673(14) 0.0641(7) Uani 1 1 d . . . . .
C31 C 0.80134(19) 0.46174(13) 0.33868(18) 0.0815(10) Uani 1 1 d . . . . .
H31 H 0.762386 0.476330 0.343107 0.098 Uiso 1 1 calc R U . . .
C32 C 0.8479(2) 0.48966(17) 0.3248(2) 0.1083(14) Uani 1 1 d . . . . .
H32 H 0.840012 0.522906 0.318954 0.130 Uiso 1 1 calc R U . . .
C33 C 0.9085(3) 0.4688(2) 0.3190(3) 0.1224(17) Uani 1 1 d . . . . .
H33 H 0.940763 0.488353 0.310241 0.147 Uiso 1 1 calc R U . . .
C34 C 0.9193(2) 0.4210(2) 0.3261(2) 0.1081(14) Uani 1 1 d . . . . .
H34 H 0.959183 0.407754 0.321809 0.130 Uiso 1 1 calc R U . . .
C35 C 0.87153(17) 0.38970(15) 0.34004(16) 0.0779(9) Uani 1 1 d . . . . .
C36 C 0.88215(17) 0.33990(15) 0.34813(17) 0.0849(11) Uani 1 1 d . . . . .
H36 H 0.921521 0.326369 0.343259 0.102 Uiso 1 1 calc R U . . .
C37 C 0.83691(16) 0.30964(13) 0.36307(15) 0.0730(9) Uani 1 1 d . . . . .
C38 C 0.8493(2) 0.25867(15) 0.3735(2) 0.0953(12) Uani 1 1 d . . . . .
H38 H 0.888678 0.245010 0.368850 0.114 Uiso 1 1 calc R U . . .
C39 C 0.8059(2) 0.22995(15) 0.3897(2) 0.1022(13) Uani 1 1 d . . . . .
H39 H 0.815621 0.196971 0.396703 0.123 Uiso 1 1 calc R U . . .
C40 C 0.7453(2) 0.25005(14) 0.39611(19) 0.0899(11) Uani 1 1 d . . . . .
H40 H 0.714877 0.230029 0.406846 0.108 Uiso 1 1 calc R U . . .
C41 C 0.73100(17) 0.29796(12) 0.38683(15) 0.0720(9) Uani 1 1 d . . . . .
H41 H 0.690695 0.310248 0.391277 0.086 Uiso 1 1 calc R U . . .
C42 C 0.77571(14) 0.33004(11) 0.37051(13) 0.0616(7) Uani 1 1 d . . . . .
C43 C 0.64006(16) 0.57150(11) 0.55193(14) 0.0656(8) Uani 1 1 d . . . . .
H43 H 0.621496 0.561624 0.509373 0.079 Uiso 1 1 calc R U . . .
C44 C 0.67174(18) 0.61673(12) 0.56644(16) 0.0744(9) Uani 1 1 d . . . . .
H44 H 0.673307 0.636886 0.534055 0.089 Uiso 1 1 calc R U . . .
C45 C 0.70107(17) 0.63169(12) 0.62959(16) 0.0696(8) Uani 1 1 d . . . . .
C46 C 0.6970(2) 0.59983(13) 0.67462(16) 0.0842(10) Uani 1 1 d . . . . .
H46 H 0.716709 0.608069 0.717752 0.101 Uiso 1 1 calc R U . . .
C47 C 0.66398(19) 0.55603(12) 0.65624(15) 0.0772(9) Uani 1 1 d . . . . .
H47 H 0.661783 0.535234 0.687787 0.093 Uiso 1 1 calc R U . . .
C48 C 0.7381(2) 0.67820(13) 0.65079(19) 0.0847(10) Uani 1 1 d . . . . .
H48 H 0.761063 0.682368 0.694758 0.102 Uiso 1 1 calc R U . . .
C49 C 0.7423(2) 0.71374(13) 0.61575(19) 0.0834(10) Uani 1 1 d . . . . .
H49 H 0.717815 0.710643 0.571788 0.100 Uiso 1 1 calc R U . . .
C50 C 0.7830(2) 0.75942(13) 0.63918(19) 0.0813(10) Uani 1 1 d . . . . .
C51 C 0.7709(2) 0.79806(14) 0.6004(2) 0.0866(10) Uani 1 1 d . . . . .
H51 H 0.738202 0.795630 0.558429 0.104 Uiso 1 1 calc R U . . .
C52 C 0.8079(2) 0.84356(13) 0.6228(2) 0.0802(10) Uani 1 1 d . . . . .
C53 C 0.7937(3) 0.88430(18) 0.5849(3) 0.1155(15) Uani 1 1 d . . . . .
H53 H 0.760231 0.883285 0.543155 0.139 Uiso 1 1 calc R U . . .
C54 C 0.8292(3) 0.92621(18) 0.6093(3) 0.1257(18) Uani 1 1 d . . . . .
H54 H 0.819335 0.953817 0.583690 0.151 Uiso 1 1 calc R U . . .
C55 C 0.8795(3) 0.92881(17) 0.6708(3) 0.1202(17) Uani 1 1 d . . . . .
H55 H 0.903300 0.957921 0.685494 0.144 Uiso 1 1 calc R U . . .
C56 C 0.8947(3) 0.89041(16) 0.7099(2) 0.1113(15) Uani 1 1 d . . . . .
H56 H 0.928141 0.892753 0.751614 0.134 Uiso 1 1 calc R U . . .
C57 C 0.8581(2) 0.84513(14) 0.6861(2) 0.0886(11) Uani 1 1 d . . . . .
C58 C 0.8711(3) 0.80471(18) 0.7244(2) 0.1208(17) Uani 1 1 d . . . . .
H58 H 0.905462 0.805767 0.765799 0.145 Uiso 1 1 calc R U . . .
C59 C 0.8339(3) 0.76295(16) 0.7018(2) 0.1143(15) Uani 1 1 d . . . . .
H59 H 0.842494 0.736124 0.728707 0.137 Uiso 1 1 calc R U . . .
C60 C 0.49491(17) 0.37572(12) 0.59775(16) 0.0733(8) Uani 1 1 d . . . . .
H60 H 0.494069 0.394939 0.631218 0.088 Uiso 1 1 calc R U . . .
C61 C 0.47072(18) 0.32772(14) 0.5931(2) 0.0873(10) Uani 1 1 d . U . . .
H61 H 0.454206 0.315675 0.623236 0.105 Uiso 1 1 calc R U . . .
C62 C 0.47131(18) 0.29838(12) 0.5442(2) 0.0871(11) Uani 1 1 d D U . . .
C63 C 0.4952(2) 0.31877(13) 0.5028(2) 0.1033(14) Uani 1 1 d . . . . .
H63 H 0.495836 0.300614 0.468411 0.124 Uiso 1 1 calc R U . . .
C64 C 0.5185(2) 0.36558(12) 0.50981(19) 0.0821(10) Uani 1 1 d . . . . .
H64 H 0.535178 0.377836 0.479950 0.099 Uiso 1 1 calc R U . . .
C65 C 0.4495(3) 0.24575(15) 0.5300(2) 0.0731(12) Uani 0.735(6) 1 d D U P A 1
H65 H 0.449276 0.231691 0.492589 0.088 Uiso 0.735(6) 1 calc R U P A 1
C66 C 0.4313(3) 0.21999(15) 0.5689(3) 0.0716(12) Uani 0.735(6) 1 d D U P A 1
H66 H 0.429106 0.234978 0.604865 0.086 Uiso 0.735(6) 1 calc R U P A 1
C65A C 0.4458(7) 0.2541(3) 0.5706(6) 0.073(2) Uani 0.265(6) 1 d D U P A 2
H65A H 0.431187 0.256717 0.604681 0.087 Uiso 0.265(6) 1 calc R U P A 2
C66A C 0.4456(8) 0.2130(3) 0.5429(7) 0.076(3) Uani 0.265(6) 1 d D U P A 2
H66A H 0.465673 0.211373 0.512451 0.091 Uiso 0.265(6) 1 calc R U P A 2
C67 C 0.41337(19) 0.16694(13) 0.5586(2) 0.0846(10) Uani 1 1 d D . . . .
C68 C 0.4128(2) 0.13931(15) 0.5059(2) 0.1050(13) Uani 1 1 d . . . . .
H68 H 0.428011 0.153645 0.476273 0.126 Uiso 1 1 calc R U . . .
C69 C 0.3903(3) 0.09174(16) 0.4972(2) 0.1118(14) Uani 1 1 d . . . . .
H69 H 0.389891 0.074637 0.461633 0.134 Uiso 1 1 calc R U . . .
C70 C 0.3690(2) 0.06993(14) 0.5399(2) 0.0867(10) Uani 1 1 d . . . . .
C71 C 0.3404(2) 0.02079(14) 0.5305(3) 0.1096(14) Uani 1 1 d . . . . .
H71 H 0.336100 0.003418 0.493988 0.131 Uiso 1 1 calc R U . . .
C72 C 0.3206(3) 0.00104(16) 0.5742(3) 0.1138(15) Uani 1 1 d . . . . .
H72 H 0.301111 -0.030001 0.567443 0.137 Uiso 1 1 calc R U . . .
C73 C 0.3282(3) 0.02568(19) 0.6301(3) 0.1216(17) Uani 1 1 d . . . . .
H73 H 0.316055 0.010108 0.660870 0.146 Uiso 1 1 calc R U . . .
C74 C 0.3531(2) 0.07232(19) 0.6407(3) 0.1158(15) Uani 1 1 d . . . . .
H74 H 0.357271 0.088597 0.677975 0.139 Uiso 1 1 calc R U . . .
C75 C 0.37208(17) 0.09478(13) 0.5949(2) 0.0818(10) Uani 1 1 d . . . . .
C76 C 0.3949(2) 0.14553(15) 0.6026(2) 0.0981(12) Uani 1 1 d . . . . .
H76 H 0.396548 0.162908 0.638332 0.118 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 N1 2.290(2) . ?
Cd1 N2 2.308(2) . ?
Cd1 O2 2.3359(18) . ?
Cd1 O3 2.3663(19) . ?
Cd1 O4 2.3862(19) 5_666 ?
Cd1 O1 2.474(2) . ?
Cd1 O3 2.5373(18) 5_666 ?
Cd1 C1 2.738(2) . ?
O1 C1 1.243(3) . ?
N1 C43 1.325(4) . ?
N1 C47 1.327(4) . ?
C1 O2 1.250(3) . ?
C1 C2 1.510(3) . ?
N2 C60 1.321(4) . ?
N2 C64 1.322(4) . ?
C2 C3 1.371(3) . ?
C2 C7 1.375(4) . ?
O3 C22 1.255(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.374(4) . ?
O4 C22 1.243(3) . ?
C5 C6 1.379(4) . ?
C5 C8 1.502(3) . ?
C6 C7 1.387(4) . ?
C8 C21 1.391(4) . ?
C8 C9 1.407(4) . ?
C9 C10 1.413(5) . ?
C9 C14 1.440(4) . ?
C10 C11 1.350(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.338(6) . ?
C13 C14 1.440(5) . ?
C14 C15 1.354(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.407(5) . ?
C16 C21 1.452(4) . ?
C17 C18 1.336(6) . ?
C19 C20 1.358(5) . ?
C19 C18 1.428(6) . ?
C20 C21 1.412(5) . ?
C22 C23 1.499(3) . ?
C23 C28 1.380(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.377(4) . ?
C26 C29 1.495(3) . ?
C27 C28 1.378(4) . ?
C29 C42 1.405(4) . ?
C29 C30 1.413(4) . ?
C30 C31 1.423(5) . ?
C30 C35 1.436(4) . ?
C31 C32 1.350(5) . ?
C32 C33 1.416(6) . ?
C33 C34 1.333(6) . ?
C34 C35 1.426(6) . ?
C35 C36 1.389(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.430(5) . ?
C37 C42 1.437(4) . ?
C38 C39 1.339(6) . ?
C39 C40 1.412(5) . ?
C40 C41 1.350(5) . ?
C41 C42 1.418(5) . ?
C43 C44 1.383(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.372(5) . ?
C45 C48 1.470(4) . ?
C46 C47 1.366(4) . ?
C48 C49 1.284(5) . ?
C49 C50 1.488(5) . ?
C50 C51 1.340(5) . ?
C50 C59 1.402(5) . ?
C51 C52 1.450(5) . ?
C52 C53 1.373(5) . ?
C52 C57 1.407(6) . ?
C53 C54 1.361(7) . ?
C54 C55 1.377(7) . ?
C55 C56 1.337(7) . ?
C56 C57 1.446(5) . ?
C57 C58 1.372(6) . ?
C58 C59 1.365(6) . ?
C60 C61 1.401(5) . ?
C61 C62 1.375(5) . ?
C62 C63 1.336(5) . ?
C62 C65 1.514(5) . ?
C62 C65A 1.534(8) . ?
C63 C64 1.362(4) . ?
C65 C66 1.292(5) . ?
C66 C67 1.502(5) . ?
C65A C66A 1.294(8) . ?
C66A C67 1.532(8) . ?
C67 C76 1.331(5) . ?
C67 C68 1.410(6) . ?
C68 C69 1.377(6) . ?
C69 C70 1.345(6) . ?
C70 C75 1.402(5) . ?
C70 C71 1.457(5) . ?
C71 C72 1.322(6) . ?
C72 C73 1.390(7) . ?
C73 C74 1.368(6) . ?
C74 C75 1.384(6) . ?
C75 C76 1.462(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 176.91(8) . . ?
N1 Cd1 O2 90.36(8) . . ?
N2 Cd1 O2 88.35(8) . . ?
N1 Cd1 O3 90.00(8) . . ?
N2 Cd1 O3 89.73(8) . . ?
O2 Cd1 O3 150.35(7) . . ?
N1 Cd1 O4 87.41(8) . 5_666 ?
N2 Cd1 O4 95.31(8) . 5_666 ?
O2 Cd1 O4 86.12(7) . 5_666 ?
O3 Cd1 O4 123.51(6) . 5_666 ?
N1 Cd1 O1 90.56(8) . . ?
N2 Cd1 O1 86.40(8) . . ?
O2 Cd1 O1 54.05(7) . . ?
O3 Cd1 O1 96.30(6) . . ?
O4 Cd1 O1 140.12(6) 5_666 . ?
N1 Cd1 O3 87.69(7) . 5_666 ?
N2 Cd1 O3 95.14(7) . 5_666 ?
O2 Cd1 O3 138.49(6) . 5_666 ?
O3 Cd1 O3 71.14(7) . 5_666 ?
O4 Cd1 O3 52.38(6) 5_666 5_666 ?
O1 Cd1 O3 167.30(6) . 5_666 ?
N1 Cd1 C1 90.73(8) . . ?
N2 Cd1 C1 86.84(8) . . ?
O2 Cd1 C1 27.06(7) . . ?
O3 Cd1 C1 123.29(7) . . ?
O4 Cd1 C1 113.17(7) 5_666 . ?
O1 Cd1 C1 26.99(7) . . ?
O3 Cd1 C1 165.51(7) 5_666 . ?
C1 O1 Cd1 88.44(16) . . ?
C43 N1 C47 117.0(3) . . ?
C43 N1 Cd1 126.01(19) . . ?
C47 N1 Cd1 116.9(2) . . ?
O1 C1 O2 122.8(2) . . ?
O1 C1 C2 119.0(2) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 Cd1 64.57(13) . . ?
O2 C1 Cd1 58.22(13) . . ?
C2 C1 Cd1 176.38(19) . . ?
C1 O2 Cd1 94.71(15) . . ?
C60 N2 C64 115.8(3) . . ?
C60 N2 Cd1 120.2(2) . . ?
C64 N2 Cd1 123.2(2) . . ?
C3 C2 C7 118.7(2) . . ?
C3 C2 C1 119.4(2) . . ?
C7 C2 C1 121.9(2) . . ?
C22 O3 Cd1 161.54(16) . . ?
C22 O3 Cd1 89.43(14) . 5_666 ?
Cd1 O3 Cd1 108.86(7) . 5_666 ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 120.9(2) . . ?
C22 O4 Cd1 96.87(15) . 5_666 ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C8 120.0(2) . . ?
C6 C5 C8 121.6(2) . . ?
C5 C6 C7 120.7(3) . . ?
C2 C7 C6 120.7(2) . . ?
C21 C8 C9 120.9(2) . . ?
C21 C8 C5 118.6(3) . . ?
C9 C8 C5 120.4(3) . . ?
C8 C9 C10 123.3(3) . . ?
C8 C9 C14 119.3(3) . . ?
C10 C9 C14 117.4(3) . . ?
C11 C10 C9 122.0(3) . . ?
C10 C11 C12 121.0(4) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 C14 121.4(3) . . ?
C15 C14 C13 123.1(3) . . ?
C15 C14 C9 119.1(3) . . ?
C13 C14 C9 117.8(3) . . ?
C14 C15 C16 123.3(3) . . ?
C15 C16 C17 124.0(3) . . ?
C15 C16 C21 118.5(3) . . ?
C17 C16 C21 117.6(4) . . ?
C18 C17 C16 122.3(4) . . ?
C20 C19 C18 118.6(4) . . ?
C17 C18 C19 121.0(4) . . ?
C19 C20 C21 122.3(3) . . ?
C8 C21 C20 123.0(3) . . ?
C8 C21 C16 118.9(3) . . ?
C20 C21 C16 118.0(3) . . ?
O4 C22 O3 121.2(2) . . ?
O4 C22 C23 119.3(2) . . ?
O3 C22 C23 119.4(2) . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 C22 120.9(2) . . ?
C24 C23 C22 120.6(2) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 121.1(2) . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 C29 120.4(2) . . ?
C25 C26 C29 122.0(2) . . ?
C26 C27 C28 121.6(2) . . ?
C42 C29 C30 120.7(3) . . ?
C42 C29 C26 120.3(3) . . ?
C30 C29 C26 118.9(3) . . ?
C27 C28 C23 120.5(2) . . ?
C29 C30 C31 123.5(3) . . ?
C29 C30 C35 119.4(3) . . ?
C31 C30 C35 117.2(3) . . ?
C32 C31 C30 121.8(4) . . ?
C31 C32 C33 120.5(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 121.8(4) . . ?
C36 C35 C34 122.8(3) . . ?
C36 C35 C30 118.6(3) . . ?
C34 C35 C30 118.6(4) . . ?
C37 C36 C35 122.9(3) . . ?
C36 C37 C38 122.8(3) . . ?
C36 C37 C42 119.1(3) . . ?
C38 C37 C42 118.1(4) . . ?
C39 C38 C37 122.1(3) . . ?
C38 C39 C40 119.6(4) . . ?
C41 C40 C39 120.8(4) . . ?
C40 C41 C42 121.8(3) . . ?
C29 C42 C41 123.2(3) . . ?
C29 C42 C37 119.2(3) . . ?
C41 C42 C37 117.6(3) . . ?
N1 C43 C44 123.2(3) . . ?
C45 C44 C43 119.3(3) . . ?
C46 C45 C44 116.9(3) . . ?
C46 C45 C48 119.0(3) . . ?
C44 C45 C48 124.1(3) . . ?
C47 C46 C45 120.2(3) . . ?
N1 C47 C46 123.5(3) . . ?
C49 C48 C45 127.6(4) . . ?
C48 C49 C50 125.8(4) . . ?
C51 C50 C59 119.0(4) . . ?
C51 C50 C49 120.1(4) . . ?
C59 C50 C49 120.9(4) . . ?
C50 C51 C52 121.2(4) . . ?
C53 C52 C57 120.4(4) . . ?
C53 C52 C51 122.1(4) . . ?
C57 C52 C51 117.4(4) . . ?
C54 C53 C52 119.2(5) . . ?
C53 C54 C55 121.8(5) . . ?
C56 C55 C54 121.4(5) . . ?
C55 C56 C57 118.7(5) . . ?
C58 C57 C52 120.4(4) . . ?
C58 C57 C56 121.2(4) . . ?
C52 C57 C56 118.4(4) . . ?
C59 C58 C57 120.2(4) . . ?
C58 C59 C50 121.7(4) . . ?
N2 C60 C61 122.5(3) . . ?
C62 C61 C60 120.2(3) . . ?
C63 C62 C61 115.9(3) . . ?
C63 C62 C65 114.2(4) . . ?
C61 C62 C65 129.9(4) . . ?
C63 C62 C65A 151.4(6) . . ?
C61 C62 C65A 92.5(5) . . ?
C62 C63 C64 121.4(4) . . ?
N2 C64 C63 124.2(4) . . ?
C66 C65 C62 121.3(4) . . ?
C65 C66 C67 123.0(4) . . ?
C66A C65A C62 116.4(8) . . ?
C65A C66A C67 122.3(9) . . ?
C76 C67 C68 118.7(4) . . ?
C76 C67 C66 115.9(4) . . ?
C68 C67 C66 125.3(4) . . ?
C76 C67 C66A 144.1(6) . . ?
C68 C67 C66A 96.7(6) . . ?
C69 C68 C67 121.9(4) . . ?
C70 C69 C68 120.2(5) . . ?
C69 C70 C75 120.3(4) . . ?
C69 C70 C71 122.2(5) . . ?
C75 C70 C71 117.5(4) . . ?
C72 C71 C70 119.6(5) . . ?
C71 C72 C73 121.4(5) . . ?
C74 C73 C72 121.5(5) . . ?
C73 C74 C75 118.6(5) . . ?
C74 C75 C70 121.2(4) . . ?
C74 C75 C76 120.4(4) . . ?
C70 C75 C76 118.4(4) . . ?
C67 C76 C75 120.3(4) . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.046

