# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1975601'
loop_
_audit_author_name
_audit_author_address
'Ashutosh ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 Cd4 N14 O16'
_chemical_formula_weight         1460.59

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   12.4732(5)
_cell_length_b                   17.7256(7)
_cell_length_c                   23.1634(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5121.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    111500
_cell_measurement_theta_min      2.182
_cell_measurement_theta_max      26.462

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(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            111500
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5264
_reflns_number_gt                4716
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0234P)²+10.9218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5264
_refine_ls_number_parameters     349
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.292
_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
C1 C 0.5435(3) 0.3622(2) 0.62751(14) 0.0313(8) Uani 1 1 d . . . . .
C2 C 0.6475(3) 0.3914(2) 0.61642(16) 0.0369(8) Uani 1 1 d . . . . .
C3 C 0.7357(3) 0.3452(3) 0.61252(18) 0.0483(11) Uani 1 1 d . . . . .
H3 H 0.803116 0.365965 0.605973 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7248(4) 0.2677(3) 0.61830(19) 0.0545(13) Uani 1 1 d . . . . .
H4 H 0.784379 0.236468 0.615273 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6264(4) 0.2379(3) 0.62841(18) 0.0480(11) Uani 1 1 d . . . . .
H5 H 0.619637 0.185914 0.632132 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5339(3) 0.2833(2) 0.63346(16) 0.0356(8) Uani 1 1 d . . . . .
C7 C 0.4350(3) 0.2442(2) 0.64677(15) 0.0365(8) Uani 1 1 d . . . . .
H7 H 0.439626 0.191976 0.649990 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2566(4) 0.2224(2) 0.67272(18) 0.0449(10) Uani 1 1 d . . . . .
H8A H 0.283215 0.171094 0.674848 0.054 Uiso 1 1 calc R U . . .
H8B H 0.198849 0.223887 0.644724 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2152(3) 0.2467(2) 0.73131(18) 0.0428(9) Uani 1 1 d . . . . .
H9A H 0.153253 0.216282 0.741246 0.051 Uiso 1 1 calc R U . . .
H9B H 0.270141 0.237506 0.760083 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0704(3) 0.3421(3) 0.72292(19) 0.0489(11) Uani 1 1 d . . . . .
H10A H 0.050752 0.388677 0.742173 0.059 Uiso 1 1 calc R U . . .
H10B H 0.028224 0.301690 0.739680 0.059 Uiso 1 1 calc R U . . .
C11 C 0.0442(3) 0.3486(3) 0.6592(2) 0.0504(11) Uani 1 1 d . . . . .
H11A H 0.056648 0.300473 0.640395 0.060 Uiso 1 1 calc R U . . .
H11B H -0.030761 0.361599 0.654455 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0653(3) 0.4583(2) 0.60355(17) 0.0382(9) Uani 1 1 d . . . . .
H12 H -0.008461 0.452726 0.599424 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1104(3) 0.5239(2) 0.57630(15) 0.0300(7) Uani 1 1 d . . . . .
C14 C 0.0377(3) 0.5721(2) 0.54731(18) 0.0432(9) Uani 1 1 d . . . . .
H14 H -0.034213 0.558403 0.545519 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0688(4) 0.6373(2) 0.52216(19) 0.0468(10) Uani 1 1 d . . . . .
H15 H 0.018697 0.667879 0.503817 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1764(3) 0.6585(2) 0.52384(17) 0.0396(9) Uani 1 1 d . . . . .
H16 H 0.198084 0.703509 0.506854 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2500(3) 0.6130(2) 0.55049(15) 0.0311(7) Uani 1 1 d . . . . .
C18 C 0.2206(3) 0.54361(19) 0.57797(14) 0.0272(7) Uani 1 1 d . . . . .
C19 C 0.7498(4) 0.5027(3) 0.5955(2) 0.0586(13) Uani 1 1 d . . . . .
H19A H 0.803278 0.489704 0.623627 0.088 Uiso 1 1 calc R U . . .
H19B H 0.741583 0.556523 0.594264 0.088 Uiso 1 1 calc R U . . .
H19C H 0.771674 0.484714 0.558234 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3965(4) 0.6965(2) 0.52865(18) 0.0449(10) Uani 1 1 d . . . . .
H20A H 0.388785 0.692830 0.487515 0.067 Uiso 1 1 calc R U . . .
H20B H 0.470782 0.703341 0.538172 0.067 Uiso 1 1 calc R U . . .
H20C H 0.355955 0.738842 0.542543 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2446(6) 0.5269(3) 0.7498(3) 0.0787(17) Uani 1 1 d D . . . .
H21A H 0.210316 0.544133 0.715158 0.118 Uiso 1 1 calc R U . . .
H21B H 0.273056 0.569332 0.770540 0.118 Uiso 1 1 calc R U . . .
H21C H 0.193201 0.501153 0.773585 0.118 Uiso 1 1 calc R U . . .
Cd1 Cd 0.28890(2) 0.39477(2) 0.65627(2) 0.02988(8) Uani 1 1 d D . . . .
Cd2 Cd 0.47166(2) 0.51987(2) 0.57852(2) 0.02958(8) Uani 1 1 d . . . . .
H5A H 0.3873(12) 0.5034(14) 0.7398(14) 0.044 Uiso 1 1 d D U . . .
N1 N 0.3424(3) 0.27266(17) 0.65459(13) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.1848(3) 0.32693(18) 0.73297(14) 0.0359(7) Uani 1 1 d . . . . .
H2 H 0.204875 0.347656 0.770684 0.043 Uiso 1 1 calc R U . . .
N3 N 0.1116(2) 0.40678(19) 0.63245(14) 0.0371(7) Uani 1 1 d . . . . .
N4 N 0.5299(3) 0.6224(2) 0.6806(2) 0.0548(10) Uani 1 1 d . . . . .
N5 N 0.4282(3) 0.4401(2) 0.49809(14) 0.0423(8) Uani 1 1 d . . . . .
N6 N 0.3589(3) 0.3945(2) 0.50462(16) 0.0477(9) Uani 1 1 d . . . . .
N7 N 0.2914(4) 0.3518(3) 0.5129(3) 0.0875(17) Uani 1 1 d . . . . .
O1 O 0.46322(18) 0.40975(14) 0.63123(11) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.29447(18) 0.50334(13) 0.60322(11) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.6501(2) 0.46872(17) 0.61101(13) 0.0448(7) Uani 1 1 d . . . . .
O4 O 0.3577(2) 0.62886(14) 0.55508(13) 0.0404(6) Uani 1 1 d . . . . .
O5 O 0.3305(3) 0.47595(17) 0.73519(13) 0.0531(8) Uani 1 1 d D . . . .
O6 O 0.5676(5) 0.6413(4) 0.6330(3) 0.1205(19) Uani 1 1 d . . . . .
O7 O 0.4738(4) 0.5671(3) 0.6764(2) 0.0924(14) Uani 1 1 d . . . . .
O8 O 0.5470(5) 0.6552(4) 0.7237(3) 0.141(3) 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
C1 O1 1.312(4) . ?
C1 C6 1.410(5) . ?
C1 C2 1.421(5) . ?
C2 O3 1.376(5) . ?
C2 C3 1.376(5) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(6) . ?
C7 N1 1.273(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.454(5) . ?
C8 C9 1.515(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.472(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.471(5) . ?
C10 C11 1.516(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.468(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.271(5) . ?
C12 C13 1.438(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(5) . ?
C13 C18 1.419(5) . ?
C14 C15 1.351(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 O4 1.377(5) . ?
C17 C18 1.433(5) . ?
C18 O2 1.304(4) . ?
C19 O3 1.428(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.431(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O5 1.442(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cd1 N1 2.265(3) . ?
Cd1 O1 2.266(2) . ?
Cd1 O2 2.284(2) . ?
Cd1 N3 2.289(3) . ?
Cd1 O5 2.384(3) . ?
Cd1 N2 2.507(3) . ?
Cd2 N5 2.283(3) 5_666 ?
Cd2 O2 2.302(2) . ?
Cd2 O1 2.305(2) . ?
Cd2 N5 2.401(3) . ?
Cd2 O7 2.418(5) . ?
Cd2 O4 2.459(3) . ?
Cd2 O3 2.518(3) . ?
N2 H2 0.9800 . ?
N4 O8 1.175(6) . ?
N4 O7 1.209(5) . ?
N4 O6 1.245(6) . ?
N5 N6 1.192(5) . ?
N6 N7 1.148(5) . ?
O5 H5A 0.866(9) . ?

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 C1 C6 124.5(3) . . ?
O1 C1 C2 118.3(3) . . ?
C6 C1 C2 117.2(3) . . ?
O3 C2 C3 124.7(4) . . ?
O3 C2 C1 113.7(3) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C7 124.6(3) . . ?
C5 C6 C7 116.2(4) . . ?
N1 C7 C6 127.8(4) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
N1 C8 C9 109.6(3) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N2 C9 C8 112.7(3) . . ?
N2 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 112.2(3) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C10 109.9(4) . . ?
N3 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C13 129.3(3) . . ?
N3 C12 H12 115.3 . . ?
C13 C12 H12 115.3 . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 C12 116.5(3) . . ?
C18 C13 C12 124.5(3) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 O4 124.7(3) . . ?
C16 C17 C18 122.3(4) . . ?
O4 C17 C18 113.0(3) . . ?
O2 C18 C13 124.2(3) . . ?
O2 C18 C17 119.2(3) . . ?
C13 C18 C17 116.6(3) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 Cd1 O1 79.91(10) . . ?
N1 Cd1 O2 141.88(10) . . ?
O1 Cd1 O2 74.60(8) . . ?
N1 Cd1 N3 111.68(12) . . ?
O1 Cd1 N3 148.70(10) . . ?
O2 Cd1 N3 79.71(10) . . ?
N1 Cd1 O5 121.72(11) . . ?
O1 Cd1 O5 85.21(11) . . ?
O2 Cd1 O5 84.11(10) . . ?
N3 Cd1 O5 109.82(12) . . ?
N1 Cd1 N2 72.93(11) . . ?
O1 Cd1 N2 137.24(10) . . ?
O2 Cd1 N2 143.21(9) . . ?
N3 Cd1 N2 73.46(11) . . ?
O5 Cd1 N2 81.88(11) . . ?
N5 Cd2 O2 139.31(11) 5_666 . ?
N5 Cd2 O1 134.42(11) 5_666 . ?
O2 Cd2 O1 73.54(8) . . ?
N5 Cd2 N5 72.76(13) 5_666 . ?
O2 Cd2 N5 84.31(10) . . ?
O1 Cd2 N5 84.38(10) . . ?
N5 Cd2 O7 128.00(13) 5_666 . ?
O2 Cd2 O7 79.70(12) . . ?
O1 Cd2 O7 78.25(13) . . ?
N5 Cd2 O7 159.10(12) . . ?
N5 Cd2 O4 84.30(11) 5_666 . ?
O2 Cd2 O4 66.42(8) . . ?
O1 Cd2 O4 139.10(8) . . ?
N5 Cd2 O4 99.25(12) . . ?
O7 Cd2 O4 86.65(14) . . ?
N5 Cd2 O3 81.98(12) 5_666 . ?
O2 Cd2 O3 136.76(9) . . ?
O1 Cd2 O3 64.98(9) . . ?
N5 Cd2 O3 102.69(11) . . ?
O7 Cd2 O3 80.47(14) . . ?
O4 Cd2 O3 149.27(9) . . ?
C7 N1 C8 117.8(3) . . ?
C7 N1 Cd1 130.4(3) . . ?
C8 N1 Cd1 111.3(3) . . ?
C10 N2 C9 115.0(3) . . ?
C10 N2 Cd1 107.6(2) . . ?
C9 N2 Cd1 108.2(2) . . ?
C10 N2 H2 108.7 . . ?
C9 N2 H2 108.7 . . ?
Cd1 N2 H2 108.7 . . ?
C12 N3 C11 117.8(3) . . ?
C12 N3 Cd1 129.3(3) . . ?
C11 N3 Cd1 112.7(2) . . ?
O8 N4 O7 125.1(6) . . ?
O8 N4 O6 123.4(6) . . ?
O7 N4 O6 111.5(5) . . ?
N6 N5 Cd2 134.9(3) . 5_666 ?
N6 N5 Cd2 117.7(3) . . ?
Cd2 N5 Cd2 107.24(13) 5_666 . ?
N7 N6 N5 177.4(5) . . ?
C1 O1 Cd1 132.3(2) . . ?
C1 O1 Cd2 118.4(2) . . ?
Cd1 O1 Cd2 106.18(9) . . ?
C18 O2 Cd1 132.9(2) . . ?
C18 O2 Cd2 119.8(2) . . ?
Cd1 O2 Cd2 105.67(9) . . ?
C2 O3 C19 117.6(3) . . ?
C2 O3 Cd2 111.4(2) . . ?
C19 O3 Cd2 122.9(3) . . ?
C17 O4 C20 117.9(3) . . ?
C17 O4 Cd2 114.9(2) . . ?
C20 O4 Cd2 123.9(2) . . ?
C21 O5 Cd1 113.4(3) . . ?
C21 O5 H5A 103.1(15) . . ?
Cd1 O5 H5A 127.7(17) . . ?
N4 O7 Cd2 111.2(4) . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1975602'
loop_
_audit_author_name
_audit_author_address
'Ashutosh ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C H4 O), C28 H27 Cd2 N3 O8'
_chemical_formula_sum            'C28.50 H29 Cd2 N3 O8.50'
_chemical_formula_weight         774.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8053 1.2285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.570(2)
_cell_length_b                   17.255(4)
_cell_length_c                   17.545(4)
_cell_angle_alpha                72.062(3)
_cell_angle_beta                 72.882(3)
_cell_angle_gamma                72.850(3)
_cell_volume                     2835.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.423
_cell_measurement_theta_min      1.252
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  .856
_exptl_absorpt_correction_T_min  .566
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20921
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.252
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8103
_reflns_number_total             10704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(C10C)=Sof(H4AA)=Sof(H5AA)=Sof(C11C)=Sof(H6AA)=Sof(H7AA)=1-FVAR(1)
 Sof(C10B)=Sof(HK)=Sof(HL)=Sof(C11B)=Sof(HM)=Sof(HN)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2A(H2A), N2B(H2AA)
3.b Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C11A(H11A,H11B), C8B(HG,HH),
 C9B(HI,HJ), C10B(HK,HL), C11B(HM,HN), C10C(H4AA,H5AA), C11C(H6AA,H7AA)
3.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C12A(H12A), C14A(H14A), C15A(H15A),
 C16A(H16A), C23A(H23A), C24A(H24A), C25A(H25A), C27A(H27A), C3B(HC), C4B(HD),
 C5B(HE), C7B(HF), C12B(HO), C14B(HP), C15B(HQ), C16B(HR), C23B(HY), C24B(HZ),
 C25B(H0AA), C27B(H1AA)
3.d Idealised Me refined as rotating group:
 C29(H,HA,HB), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C19B(HS,HT,HU),
 C20B(HV,HW,HX)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H3AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C29 C 0.9474(8) 0.0417(5) 0.6057(5) 0.092(2) Uani 1 1 d . . . . .
H H 0.851143 0.060299 0.609825 0.138 Uiso 1 1 calc GR . . . .
HA H 0.968474 -0.016098 0.634059 0.138 Uiso 1 1 calc GR . . . .
HB H 0.993585 0.048371 0.548886 0.138 Uiso 1 1 calc GR . . . .
C1A C 0.3725(5) 0.4105(3) 1.0820(3) 0.0421(12) Uani 1 1 d . . . . .
C2A C 0.4236(5) 0.3668(3) 1.1543(3) 0.0479(13) Uani 1 1 d . . . . .
C3A C 0.4435(6) 0.4103(4) 1.2022(4) 0.0631(16) Uani 1 1 d . . . . .
H3A H 0.476061 0.381328 1.249341 0.076 Uiso 1 1 calc R . . . .
C4A C 0.4154(7) 0.4972(4) 1.1804(4) 0.0728(19) Uani 1 1 d . . . . .
H4A H 0.430678 0.525698 1.212786 0.087 Uiso 1 1 calc R . . . .
C5A C 0.3658(6) 0.5410(4) 1.1125(4) 0.0607(16) Uani 1 1 d . . . . .
H5A H 0.347822 0.599095 1.098649 0.073 Uiso 1 1 calc R . . . .
C6A C 0.3416(5) 0.4985(3) 1.0628(4) 0.0499(13) Uani 1 1 d . . . . .
C7A C 0.2841(6) 0.5512(4) 0.9937(4) 0.0586(16) Uani 1 1 d . . . . .
H7A H 0.272625 0.608544 0.985275 0.070 Uiso 1 1 calc R . . . .
C8A C 0.1832(8) 0.5917(4) 0.8812(4) 0.080(2) Uani 1 1 d . . . . .
H8AA H 0.238616 0.588878 0.826687 0.096 Uiso 1 1 calc R . . . .
H8AB H 0.173906 0.646565 0.888819 0.096 Uiso 1 1 calc R . . . .
C9A C 0.0445(8) 0.5772(5) 0.8897(4) 0.087(2) Uani 1 1 d . . . . .
H9AA H -0.014681 0.590128 0.940282 0.104 Uiso 1 1 calc R . . . .
H9AB H 0.005929 0.615384 0.844427 0.104 Uiso 1 1 calc R . . . .
C10A C 0.0457(7) 0.4795(5) 0.8121(4) 0.085(2) Uani 1 1 d . . . . .
H10A H -0.024501 0.523192 0.789114 0.102 Uiso 1 1 calc R . . . .
H10B H 0.024143 0.426120 0.820648 0.102 Uiso 1 1 calc R . . . .
C11A C 0.1817(6) 0.4823(4) 0.7523(4) 0.0667(17) Uani 1 1 d . . . . .
H11A H 0.178673 0.473858 0.700776 0.080 Uiso 1 1 calc R . . . .
H11B H 0.201356 0.536651 0.741402 0.080 Uiso 1 1 calc R . . . .
C12A C 0.3691(6) 0.3695(3) 0.7398(3) 0.0505(13) Uani 1 1 d . . . . .
H12A H 0.356641 0.384324 0.686372 0.061 Uiso 1 1 calc R . . . .
C13A C 0.4748(5) 0.2969(3) 0.7589(3) 0.0469(13) Uani 1 1 d . . . . .
C14A C 0.5433(6) 0.2577(4) 0.6938(4) 0.0596(16) Uani 1 1 d . . . . .
H14A H 0.526294 0.283452 0.641735 0.072 Uiso 1 1 calc R . . . .
C15A C 0.6338(6) 0.1830(4) 0.7060(4) 0.0661(17) Uani 1 1 d . . . . .
H15A H 0.681794 0.159085 0.662021 0.079 Uiso 1 1 calc R . . . .
C16A C 0.6541(6) 0.1427(4) 0.7846(4) 0.0588(15) Uani 1 1 d . . . . .
H16A H 0.712099 0.090197 0.794026 0.071 Uiso 1 1 calc R . . . .
C17A C 0.5884(5) 0.1806(3) 0.8483(3) 0.0495(13) Uani 1 1 d . . . . .
C18A C 0.5026(5) 0.2613(3) 0.8371(3) 0.0455(13) Uani 1 1 d . . . . .
C19A C 0.5182(6) 0.2349(4) 1.2344(3) 0.0567(14) Uani 1 1 d . . . . .
H19A H 0.599916 0.253078 1.225795 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.540431 0.176610 1.235199 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.459543 0.243494 1.285920 0.085 Uiso 1 1 calc GR . . . .
C20A C 0.6660(8) 0.0574(4) 0.9490(4) 0.089(2) Uani 1 1 d . . . . .
H20A H 0.622380 0.026088 0.931952 0.134 Uiso 1 1 calc GR . . . .
H20B H 0.657734 0.038714 1.007427 0.134 Uiso 1 1 calc GR . . . .
H20C H 0.760376 0.048958 0.921742 0.134 Uiso 1 1 calc GR . . . .
C21A C 0.1882(5) 0.2224(3) 1.0441(3) 0.0415(12) Uani 1 1 d . . . . .
C22A C 0.0781(5) 0.1736(3) 1.0832(3) 0.0377(11) Uani 1 1 d . . . . .
C23A C 0.0926(5) 0.1036(3) 1.1489(3) 0.0483(13) Uani 1 1 d . . . . .
H23A H 0.172251 0.085614 1.167953 0.058 Uiso 1 1 calc R . . . .
C24A C -0.0096(5) 0.0611(3) 1.1856(4) 0.0547(14) Uani 1 1 d . . . . .
H24A H 0.000882 0.014935 1.229743 0.066 Uiso 1 1 calc R . . . .
C25A C -0.1281(5) 0.0868(3) 1.1573(4) 0.0521(14) Uani 1 1 d . . . . .
H25A H -0.196916 0.057718 1.182308 0.062 Uiso 1 1 calc R . . . .
C26A C -0.1442(4) 0.1553(3) 1.0921(3) 0.0374(11) Uani 1 1 d . . . . .
C27A C -0.0414(4) 0.1989(3) 1.0557(3) 0.0367(11) Uani 1 1 d . . . . .
H27A H -0.052924 0.245693 1.012259 0.044 Uiso 1 1 calc R . . . .
C28A C -0.2738(5) 0.1847(3) 1.0632(3) 0.0403(11) Uani 1 1 d . . . . .
C1B C 0.4515(5) 0.0875(3) 0.6405(4) 0.0483(13) Uani 1 1 d . . . . .
C2B C 0.5575(5) 0.0438(4) 0.5875(4) 0.0577(15) Uani 1 1 d . . . . .
C3B C 0.6483(6) -0.0263(4) 0.6193(5) 0.073(2) Uani 1 1 d . . . . .
HC H 0.717511 -0.054527 0.584030 0.088 Uiso 1 1 calc R . . . .
C4B C 0.6366(8) -0.0549(4) 0.7038(6) 0.083(2) Uani 1 1 d . . . . .
HD H 0.699857 -0.101094 0.724515 0.099 Uiso 1 1 calc R . . . .
C5B C 0.5349(7) -0.0163(4) 0.7558(5) 0.0724(19) Uani 1 1 d . . . . .
HE H 0.526891 -0.037417 0.812149 0.087 Uiso 1 1 calc R . . . .
C6B C 0.4388(6) 0.0564(3) 0.7259(4) 0.0554(15) Uani 1 1 d . . . . .
C7B C 0.3329(7) 0.0922(4) 0.7850(4) 0.0615(16) Uani 1 1 d . . . . .
HF H 0.333866 0.064863 0.839561 0.074 Uiso 1 1 calc R . . . .
C8B C 0.1295(8) 0.1749(5) 0.8450(4) 0.082(2) Uani 1 1 d . . . . .
HG H 0.114316 0.233056 0.845369 0.098 Uiso 1 1 calc R . . . .
HH H 0.155503 0.140196 0.895566 0.098 Uiso 1 1 calc R . . . .
C9B C -0.0006(8) 0.1572(6) 0.8381(5) 0.098(3) Uani 1 1 d . . . . .
HI H 0.012130 0.097551 0.845273 0.117 Uiso 1 1 calc R . . . .
HJ H -0.075221 0.174115 0.881710 0.117 Uiso 1 1 calc R . . . .
C10B C -0.1456(12) 0.2800(9) 0.7433(12) 0.076(5) Uani 0.65(2) 1 d . . P A 1
HK H -0.169011 0.287032 0.691748 0.091 Uiso 0.65(2) 1 calc R . P A 1
HL H -0.226390 0.275515 0.787029 0.091 Uiso 0.65(2) 1 calc R . P A 1
C11B C -0.0959(13) 0.3531(7) 0.7400(10) 0.080(5) Uani 0.65(2) 1 d . . P A 1
HM H -0.167262 0.403511 0.733920 0.096 Uiso 0.65(2) 1 calc R . P A 1
HN H -0.067138 0.345055 0.790116 0.096 Uiso 0.65(2) 1 calc R . P A 1
C12B C 0.0207(7) 0.4339(4) 0.6269(4) 0.078(2) Uani 1 1 d . . . . .
HO H -0.058304 0.474689 0.636758 0.094 Uiso 1 1 calc R . . . .
C13B C 0.1310(6) 0.4626(4) 0.5649(4) 0.0577(15) Uani 1 1 d . . . . .
C14B C 0.1107(8) 0.5508(4) 0.5334(5) 0.084(2) Uani 1 1 d . . . . .
HP H 0.029314 0.585060 0.553736 0.100 Uiso 1 1 calc R . . . .
C15B C 0.2068(10) 0.5858(4) 0.4748(5) 0.096(3) Uani 1 1 d . . . . .
HQ H 0.192315 0.643703 0.456472 0.115 Uiso 1 1 calc R . . . .
C16B C 0.3258(8) 0.5365(4) 0.4423(5) 0.086(2) Uani 1 1 d . . . . .
HR H 0.391324 0.560403 0.400841 0.104 Uiso 1 1 calc R . . . .
C17B C 0.3469(7) 0.4510(4) 0.4719(4) 0.0635(17) Uani 1 1 d . . . . .
C18B C 0.2546(5) 0.4109(3) 0.5367(3) 0.0471(13) Uani 1 1 d . . . . .
C19B C 0.6687(6) 0.0405(5) 0.4467(5) 0.088(2) Uani 1 1 d . . . . .
HS H 0.753186 0.047297 0.450880 0.132 Uiso 1 1 calc GR . . . .
HT H 0.654616 0.067680 0.392291 0.132 Uiso 1 1 calc GR . . . .
HU H 0.671406 -0.017977 0.457864 0.132 Uiso 1 1 calc GR . . . .
C20B C 0.5695(7) 0.4330(4) 0.3844(5) 0.087(2) Uani 1 1 d . . . . .
HV H 0.535302 0.471140 0.338332 0.130 Uiso 1 1 calc GR . . . .
HW H 0.642249 0.389535 0.365858 0.130 Uiso 1 1 calc GR . . . .
HX H 0.602671 0.462495 0.409966 0.130 Uiso 1 1 calc GR . . . .
C21B C 0.1604(5) 0.2347(3) 0.4687(3) 0.0418(12) Uani 1 1 d . . . . .
C22B C 0.0726(4) 0.2366(3) 0.4131(3) 0.0359(10) Uani 1 1 d . . . . .
C23B C 0.1272(5) 0.2425(3) 0.3301(3) 0.0444(12) Uani 1 1 d . . . . .
HY H 0.216885 0.247178 0.307746 0.053 Uiso 1 1 calc R . . . .
C24B C 0.0480(5) 0.2416(3) 0.2806(3) 0.0479(13) Uani 1 1 d . . . . .
HZ H 0.085436 0.244666 0.224938 0.057 Uiso 1 1 calc R . . . .
C25B C -0.0851(5) 0.2363(3) 0.3120(3) 0.0450(12) Uani 1 1 d . . . . .
H0AA H -0.136831 0.235403 0.277708 0.054 Uiso 1 1 calc R . . . .
C26B C -0.1428(4) 0.2321(3) 0.3945(3) 0.0367(11) Uani 1 1 d . . . . .
C27B C -0.0614(4) 0.2313(3) 0.4451(3) 0.0362(11) Uani 1 1 d . . . . .
H1AA H -0.098054 0.227209 0.500944 0.043 Uiso 1 1 calc R . . . .
C28B C -0.2899(5) 0.2316(3) 0.4297(3) 0.0414(11) Uani 1 1 d . . . . .
Cd1 Cd 0.26664(4) 0.39808(2) 0.92581(2) 0.04183(11) Uani 1 1 d . . . . .
Cd2 Cd 0.48240(3) 0.23896(2) 1.02794(2) 0.03966(11) Uani 1 1 d . . . . .
Cd3 Cd 0.16880(3) 0.23509(2) 0.65502(2) 0.04154(11) Uani 1 1 d . . . . .
Cd4 Cd 0.44457(3) 0.24119(2) 0.48993(2) 0.04324(12) Uani 1 1 d . . . . .
N1A N 0.2474(5) 0.5273(3) 0.9432(3) 0.0564(12) Uani 1 1 d . . . . .
N2A N 0.0477(5) 0.4908(4) 0.8905(3) 0.0697(15) Uani 1 1 d . . . . .
H2A H -0.029029 0.472222 0.932572 0.084 Uiso 1 1 calc R . . . .
N3A N 0.2892(4) 0.4167(3) 0.7871(3) 0.0497(11) Uani 1 1 d . . . . .
N1B N 0.2373(5) 0.1561(3) 0.7738(3) 0.0566(12) Uani 1 1 d . . . . .
N2B N -0.0355(5) 0.2014(4) 0.7587(4) 0.0777(17) Uani 1 1 d . . . . .
H2AA H -0.060078 0.160044 0.741252 0.093 Uiso 1 1 calc R . . A .
N3B N 0.0162(6) 0.3597(4) 0.6707(4) 0.0887(19) Uani 1 1 d . . . . .
O9 O 0.9896(6) 0.0894(3) 0.6412(3) 0.0895(15) Uani 1 1 d . . . . .
H3AA H 1.033210 0.120735 0.604991 0.134 Uiso 1 1 calc GR . . . .
O1A O 0.3575(4) 0.3667(2) 1.0375(2) 0.0495(9) Uani 1 1 d . . . . .
O2A O 0.4542(3) 0.2978(2) 0.8980(2) 0.0455(8) Uani 1 1 d . . . . .
O3A O 0.4502(4) 0.2822(2) 1.1690(2) 0.0530(9) Uani 1 1 d . . . . .
O4A O 0.6030(4) 0.1439(2) 0.9282(2) 0.0606(10) Uani 1 1 d . . . . .
O5A O 0.1593(3) 0.2914(2) 0.9949(2) 0.0529(9) Uani 1 1 d . . . . .
O6A O 0.2980(3) 0.1883(2) 1.0667(3) 0.0572(10) Uani 1 1 d . . . . .
O7A O -0.3599(3) 0.1394(2) 1.0927(2) 0.0463(9) Uani 1 1 d . . . . .
O8A O -0.2942(3) 0.2534(2) 1.0118(2) 0.0531(10) Uani 1 1 d . . . . .
O1B O 0.3701(3) 0.1539(2) 0.6072(2) 0.0469(9) Uani 1 1 d . . . . .
O2B O 0.2875(3) 0.3301(2) 0.5654(2) 0.0471(9) Uani 1 1 d . . . . .
O3B O 0.5587(4) 0.0773(3) 0.5057(3) 0.0633(11) Uani 1 1 d . . . . .
O4B O 0.4630(4) 0.3969(3) 0.4425(3) 0.0838(15) Uani 1 1 d . . . . .
O5B O 0.1087(3) 0.2210(2) 0.5445(2) 0.0483(9) Uani 1 1 d . . . . .
O6B O 0.2775(3) 0.2468(3) 0.4339(2) 0.0560(10) Uani 1 1 d . . . . .
O7B O -0.3647(3) 0.2402(3) 0.3823(2) 0.0537(10) Uani 1 1 d . . . . .
O8B O -0.3359(3) 0.2272(2) 0.5048(2) 0.0482(9) Uani 1 1 d . . . . .
C10C C -0.1215(19) 0.2788(14) 0.7886(15) 0.058(7) Uani 0.35(2) 1 d . . P A 2
H4AA H -0.207271 0.269749 0.825444 0.070 Uiso 0.35(2) 1 calc R . P A 2
H5AA H -0.073254 0.300059 0.814123 0.070 Uiso 0.35(2) 1 calc R . P A 2
C11C C -0.1381(18) 0.3321(16) 0.7071(16) 0.064(7) Uani 0.35(2) 1 d . . P A 2
H6AA H -0.212959 0.380395 0.711119 0.076 Uiso 0.35(2) 1 calc R . P A 2
H7AA H -0.151246 0.301214 0.673300 0.076 Uiso 0.35(2) 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
C29 H 0.9600 . ?
C29 HA 0.9600 . ?
C29 HB 0.9600 . ?
C29 O9 1.398(8) . ?
C1A C2A 1.431(7) . ?
C1A C6A 1.408(7) . ?
C1A O1A 1.308(6) . ?
C2A C3A 1.377(7) . ?
C2A O3A 1.359(6) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.391(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.357(9) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.414(7) . ?
C6A C7A 1.448(8) . ?
C7A H7A 0.9300 . ?
C7A N1A 1.276(7) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.516(10) . ?
C8A N1A 1.457(7) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A N2A 1.477(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C11A 1.514(9) . ?
C10A N2A 1.455(9) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A N3A 1.473(7) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.438(8) . ?
C12A N3A 1.290(7) . ?
C13A C14A 1.407(8) . ?
C13A C18A 1.399(7) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.359(9) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.387(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.373(7) . ?
C17A C18A 1.411(7) . ?
C17A O4A 1.383(6) . ?
C18A O2A 1.306(6) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C19A O3A 1.436(6) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20A O4A 1.424(7) . ?
C21A C22A 1.512(6) . ?
C21A O5A 1.251(6) . ?
C21A O6A 1.255(6) . ?
C22A C23A 1.394(7) . ?
C22A C27A 1.387(6) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.373(7) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.384(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.379(7) . ?
C26A C27A 1.389(6) . ?
C26A C28A 1.493(6) . ?
C27A H27A 0.9300 . ?
C28A Cd2 2.657(5) 1_455 ?
C28A O7A 1.265(6) . ?
C28A O8A 1.253(6) . ?
C1B C2B 1.418(8) . ?
C1B C6B 1.407(8) . ?
C1B O1B 1.303(6) . ?
C2B C3B 1.382(8) . ?
C2B O3B 1.369(7) . ?
C3B HC 0.9300 . ?
C3B C4B 1.390(10) . ?
C4B HD 0.9300 . ?
C4B C5B 1.343(10) . ?
C5B HE 0.9300 . ?
C5B C6B 1.428(8) . ?
C6B C7B 1.418(9) . ?
C7B HF 0.9300 . ?
C7B N1B 1.266(8) . ?
C8B HG 0.9700 . ?
C8B HH 0.9700 . ?
C8B C9B 1.539(10) . ?
C8B N1B 1.469(8) . ?
C9B HI 0.9700 . ?
C9B HJ 0.9700 . ?
C9B N2B 1.462(10) . ?
C10B HK 0.9700 . ?
C10B HL 0.9700 . ?
C10B C11B 1.48(2) . ?
C10B N2B 1.515(15) . ?
C11B HM 0.9700 . ?
C11B HN 0.9700 . ?
C11B N3B 1.429(11) . ?
C12B HO 0.9300 . ?
C12B C13B 1.432(9) . ?
C12B N3B 1.281(8) . ?
C13B C14B 1.425(8) . ?
C13B C18B 1.397(8) . ?
C14B HP 0.9300 . ?
C14B C15B 1.349(10) . ?
C15B HQ 0.9300 . ?
C15B C16B 1.370(10) . ?
C16B HR 0.9300 . ?
C16B C17B 1.378(8) . ?
C17B C18B 1.409(8) . ?
C17B O4B 1.375(7) . ?
C18B O2B 1.304(6) . ?
C19B HS 0.9600 . ?
C19B HT 0.9600 . ?
C19B HU 0.9600 . ?
C19B O3B 1.445(7) . ?
C20B HV 0.9600 . ?
C20B HW 0.9600 . ?
C20B HX 0.9600 . ?
C20B O4B 1.429(7) . ?
C21B C22B 1.521(7) . ?
C21B O5B 1.256(6) . ?
C21B O6B 1.255(6) . ?
C22B C23B 1.383(7) . ?
C22B C27B 1.381(6) . ?
C23B HY 0.9300 . ?
C23B C24B 1.378(7) . ?
C24B HZ 0.9300 . ?
C24B C25B 1.371(7) . ?
C25B H0AA 0.9300 . ?
C25B C26B 1.385(7) . ?
C26B C27B 1.401(6) . ?
C26B C28B 1.495(6) . ?
C27B H1AA 0.9300 . ?
C28B Cd4 2.667(5) 1_455 ?
C28B O7B 1.258(6) . ?
C28B O8B 1.249(6) . ?
Cd1 Cd2 3.4106(7) . ?
Cd1 N1A 2.285(5) . ?
Cd1 N2A 2.519(5) . ?
Cd1 N3A 2.304(4) . ?
Cd1 O1A 2.281(3) . ?
Cd1 O2A 2.255(3) . ?
Cd1 O5A 2.279(3) . ?
Cd2 O1A 2.239(3) . ?
Cd2 O2A 2.261(3) . ?
Cd2 O4A 2.568(4) . ?
Cd2 O6A 2.210(3) . ?
Cd2 O7A 2.291(3) 1_655 ?
Cd2 O8A 2.372(3) 1_655 ?
Cd3 Cd4 3.4526(7) . ?
Cd3 N1B 2.297(5) . ?
Cd3 N2B 2.468(5) . ?
Cd3 N3B 2.315(6) . ?
Cd3 O1B 2.260(3) . ?
Cd3 O2B 2.280(3) . ?
Cd3 O5B 2.309(3) . ?
Cd4 O1B 2.227(3) . ?
Cd4 O2B 2.306(3) . ?
Cd4 O4B 2.605(4) . ?
Cd4 O6B 2.227(3) . ?
Cd4 O7B 2.322(3) 1_655 ?
Cd4 O8B 2.345(3) 1_655 ?
N2A H2A 0.9800 . ?
N2B H2AA 0.9800 . ?
N2B C10C 1.523(19) . ?
N3B C11C 1.72(2) . ?
O9 H3AA 0.8200 . ?
C10C H4AA 0.9700 . ?
C10C H5AA 0.9700 . ?
C10C C11C 1.47(4) . ?
C11C H6AA 0.9700 . ?
C11C H7AA 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H C29 HA 109.5 . . ?
H C29 HB 109.5 . . ?
HA C29 HB 109.5 . . ?
O9 C29 H 109.5 . . ?
O9 C29 HA 109.5 . . ?
O9 C29 HB 109.5 . . ?
C6A C1A C2A 117.7(5) . . ?
O1A C1A C2A 118.3(5) . . ?
O1A C1A C6A 123.9(5) . . ?
C3A C2A C1A 120.4(5) . . ?
O3A C2A C1A 114.3(4) . . ?
O3A C2A C3A 125.3(5) . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.5(6) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 120.9(6) . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A H5A 119.9 . . ?
C4A C5A C6A 120.1(6) . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A C5A 120.3(6) . . ?
C1A C6A C7A 124.1(5) . . ?
C5A C6A C7A 115.6(5) . . ?
C6A C7A H7A 116.6 . . ?
N1A C7A C6A 126.9(5) . . ?
N1A C7A H7A 116.6 . . ?
H8AA C8A H8AB 108.4 . . ?
C9A C8A H8AA 110.0 . . ?
C9A C8A H8AB 110.0 . . ?
N1A C8A H8AA 110.0 . . ?
N1A C8A H8AB 110.0 . . ?
N1A C8A C9A 108.5(5) . . ?
C8A C9A H9AA 108.9 . . ?
C8A C9A H9AB 108.9 . . ?
H9AA C9A H9AB 107.7 . . ?
N2A C9A C8A 113.4(5) . . ?
N2A C9A H9AA 108.9 . . ?
N2A C9A H9AB 108.9 . . ?
H10A C10A H10B 108.0 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
N2A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
N2A C10A C11A 110.9(5) . . ?
C10A C11A H11A 109.7 . . ?
C10A C11A H11B 109.7 . . ?
H11A C11A H11B 108.2 . . ?
N3A C11A C10A 109.9(5) . . ?
N3A C11A H11A 109.7 . . ?
N3A C11A H11B 109.7 . . ?
C13A C12A H12A 115.8 . . ?
N3A C12A H12A 115.8 . . ?
N3A C12A C13A 128.4(5) . . ?
C14A C13A C12A 114.8(5) . . ?
C18A C13A C12A 124.3(5) . . ?
C18A C13A C14A 120.6(5) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A C13A 121.1(6) . . ?
C15A C14A H14A 119.5 . . ?
C14A C15A H15A 120.3 . . ?
C14A C15A C16A 119.4(6) . . ?
C16A C15A H15A 120.3 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 119.9(6) . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A C18A 122.5(5) . . ?
C16A C17A O4A 123.0(5) . . ?
O4A C17A C18A 114.5(5) . . ?
C13A C18A C17A 116.0(5) . . ?
O2A C18A C13A 124.2(5) . . ?
O2A C18A C17A 119.9(5) . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O3A C19A H19A 109.5 . . ?
O3A C19A H19B 109.5 . . ?
O3A C19A H19C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O4A C20A H20A 109.5 . . ?
O4A C20A H20B 109.5 . . ?
O4A C20A H20C 109.5 . . ?
O5A C21A C22A 117.2(4) . . ?
O5A C21A O6A 127.9(5) . . ?
O6A C21A C22A 114.9(5) . . ?
C23A C22A C21A 121.0(4) . . ?
C27A C22A C21A 120.4(4) . . ?
C27A C22A C23A 118.5(4) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A C22A 120.6(5) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 119.9 . . ?
C23A C24A C25A 120.3(5) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.1(5) . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 119.5(4) . . ?
C25A C26A C28A 120.1(4) . . ?
C27A C26A C28A 120.3(4) . . ?
C22A C27A C26A 120.9(5) . . ?
C22A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C26A C28A Cd2 173.9(4) . 1_455 ?
O7A C28A C26A 118.4(4) . . ?
O7A C28A Cd2 59.5(2) . 1_455 ?
O8A C28A C26A 119.2(4) . . ?
O8A C28A Cd2 63.2(2) . 1_455 ?
O8A C28A O7A 122.5(4) . . ?
C6B C1B C2B 118.5(5) . . ?
O1B C1B C2B 117.9(5) . . ?
O1B C1B C6B 123.6(5) . . ?
C3B C2B C1B 120.5(7) . . ?
O3B C2B C1B 114.1(5) . . ?
O3B C2B C3B 125.5(6) . . ?
C2B C3B HC 119.8 . . ?
C2B C3B C4B 120.4(7) . . ?
C4B C3B HC 119.8 . . ?
C3B C4B HD 119.7 . . ?
C5B C4B C3B 120.6(6) . . ?
C5B C4B HD 119.7 . . ?
C4B C5B HE 119.5 . . ?
C4B C5B C6B 121.1(7) . . ?
C6B C5B HE 119.5 . . ?
C1B C6B C5B 118.9(6) . . ?
C1B C6B C7B 123.6(5) . . ?
C7B C6B C5B 117.4(6) . . ?
C6B C7B HF 115.5 . . ?
N1B C7B C6B 129.1(6) . . ?
N1B C7B HF 115.5 . . ?
HG C8B HH 108.5 . . ?
C9B C8B HG 110.1 . . ?
C9B C8B HH 110.1 . . ?
N1B C8B HG 110.1 . . ?
N1B C8B HH 110.1 . . ?
N1B C8B C9B 107.8(5) . . ?
C8B C9B HI 109.2 . . ?
C8B C9B HJ 109.2 . . ?
HI C9B HJ 107.9 . . ?
N2B C9B C8B 112.1(6) . . ?
N2B C9B HI 109.2 . . ?
N2B C9B HJ 109.2 . . ?
HK C10B HL 108.3 . . ?
C11B C10B HK 109.8 . . ?
C11B C10B HL 109.8 . . ?
C11B C10B N2B 109.3(12) . . ?
N2B C10B HK 109.8 . . ?
N2B C10B HL 109.8 . . ?
C10B C11B HM 110.4 . . ?
C10B C11B HN 110.4 . . ?
HM C11B HN 108.6 . . ?
N3B C11B C10B 106.8(12) . . ?
N3B C11B HM 110.4 . . ?
N3B C11B HN 110.4 . . ?
C13B C12B HO 115.7 . . ?
N3B C12B HO 115.7 . . ?
N3B C12B C13B 128.7(6) . . ?
C14B C13B C12B 115.6(6) . . ?
C18B C13B C12B 124.7(5) . . ?
C18B C13B C14B 119.7(6) . . ?
C13B C14B HP 119.3 . . ?
C15B C14B C13B 121.4(7) . . ?
C15B C14B HP 119.3 . . ?
C14B C15B HQ 119.8 . . ?
C14B C15B C16B 120.3(7) . . ?
C16B C15B HQ 119.8 . . ?
C15B C16B HR 120.5 . . ?
C15B C16B C17B 119.0(7) . . ?
C17B C16B HR 120.5 . . ?
C16B C17B C18B 123.5(6) . . ?
O4B C17B C16B 122.8(6) . . ?
O4B C17B C18B 113.6(5) . . ?
C13B C18B C17B 115.8(5) . . ?
O2B C18B C13B 124.7(5) . . ?
O2B C18B C17B 119.5(5) . . ?
HS C19B HT 109.5 . . ?
HS C19B HU 109.5 . . ?
HT C19B HU 109.5 . . ?
O3B C19B HS 109.5 . . ?
O3B C19B HT 109.5 . . ?
O3B C19B HU 109.5 . . ?
HV C20B HW 109.5 . . ?
HV C20B HX 109.5 . . ?
HW C20B HX 109.5 . . ?
O4B C20B HV 109.5 . . ?
O4B C20B HW 109.5 . . ?
O4B C20B HX 109.5 . . ?
O5B C21B C22B 116.8(4) . . ?
O6B C21B C22B 116.4(4) . . ?
O6B C21B O5B 126.9(5) . . ?
C23B C22B C21B 120.1(4) . . ?
C27B C22B C21B 120.4(4) . . ?
C27B C22B C23B 119.6(4) . . ?
C22B C23B HY 120.2 . . ?
C24B C23B C22B 119.6(4) . . ?
C24B C23B HY 120.2 . . ?
C23B C24B HZ 119.5 . . ?
C25B C24B C23B 121.1(5) . . ?
C25B C24B HZ 119.5 . . ?
C24B C25B H0AA 119.8 . . ?
C24B C25B C26B 120.3(5) . . ?
C26B C25B H0AA 119.8 . . ?
C25B C26B C27B 118.5(4) . . ?
C25B C26B C28B 121.6(4) . . ?
C27B C26B C28B 119.8(4) . . ?
C22B C27B C26B 120.8(4) . . ?
C22B C27B H1AA 119.6 . . ?
C26B C27B H1AA 119.6 . . ?
C26B C28B Cd4 176.4(4) . 1_455 ?
O7B C28B C26B 119.1(4) . . ?
O7B C28B Cd4 60.5(2) . 1_455 ?
O8B C28B C26B 118.7(4) . . ?
O8B C28B Cd4 61.5(2) . 1_455 ?
O8B C28B O7B 122.1(4) . . ?
N1A Cd1 Cd2 115.11(13) . . ?
N1A Cd1 N2A 71.9(2) . . ?
N1A Cd1 N3A 105.56(17) . . ?
N2A Cd1 Cd2 159.70(11) . . ?
N3A Cd1 Cd2 120.16(11) . . ?
N3A Cd1 N2A 72.82(17) . . ?
O1A Cd1 Cd2 40.55(8) . . ?
O1A Cd1 N1A 77.56(15) . . ?
O1A Cd1 N2A 133.01(16) . . ?
O1A Cd1 N3A 151.37(14) . . ?
O2A Cd1 Cd2 41.02(8) . . ?
O2A Cd1 N1A 129.71(16) . . ?
O2A Cd1 N2A 149.11(16) . . ?
O2A Cd1 N3A 79.29(14) . . ?
O2A Cd1 O1A 77.42(12) . . ?
O2A Cd1 O5A 86.11(13) . . ?
O5A Cd1 Cd2 71.28(9) . . ?
O5A Cd1 N1A 134.59(15) . . ?
O5A Cd1 N2A 90.20(15) . . ?
O5A Cd1 N3A 108.33(15) . . ?
O5A Cd1 O1A 86.51(13) . . ?
C28A Cd2 Cd1 146.72(11) 1_655 . ?
O1A Cd2 C28A 121.02(14) . 1_655 ?
O1A Cd2 Cd1 41.48(9) . . ?
O1A Cd2 O2A 78.17(12) . . ?
O1A Cd2 O4A 144.05(12) . . ?
O1A Cd2 O7A 136.53(13) . 1_655 ?
O1A Cd2 O8A 102.29(13) . 1_655 ?
O2A Cd2 C28A 122.28(14) . 1_655 ?
O2A Cd2 Cd1 40.90(8) . . ?
O2A Cd2 O4A 65.92(12) . . ?
O2A Cd2 O7A 137.86(12) . 1_655 ?
O2A Cd2 O8A 100.13(13) . 1_655 ?
O4A Cd2 C28A 79.54(14) . 1_655 ?
O4A Cd2 Cd1 104.63(9) . . ?
O6A Cd2 C28A 134.44(15) . 1_655 ?
O6A Cd2 Cd1 78.79(10) . . ?
O6A Cd2 O1A 91.27(14) . . ?
O6A Cd2 O2A 93.33(14) . . ?
O6A Cd2 O4A 92.45(14) . . ?
O6A Cd2 O7A 106.07(13) . 1_655 ?
O6A Cd2 O8A 162.53(13) . 1_655 ?
O7A Cd2 C28A 28.40(13) 1_655 1_655 ?
O7A Cd2 Cd1 175.11(8) 1_655 . ?
O7A Cd2 O4A 76.01(13) 1_655 . ?
O7A Cd2 O8A 56.47(12) 1_655 1_655 ?
O8A Cd2 C28A 28.14(13) 1_655 1_655 ?
O8A Cd2 Cd1 118.67(9) 1_655 . ?
O8A Cd2 O4A 83.05(13) 1_655 . ?
N1B Cd3 Cd4 110.38(12) . . ?
N1B Cd3 N2B 72.7(2) . . ?
N1B Cd3 N3B 113.1(2) . . ?
N1B Cd3 O5B 140.77(15) . . ?
N2B Cd3 Cd4 164.60(14) . . ?
N3B Cd3 Cd4 118.16(15) . . ?
N3B Cd3 N2B 72.1(2) . . ?
O1B Cd3 Cd4 39.35(8) . . ?
O1B Cd3 N1B 77.46(15) . . ?
O1B Cd3 N2B 132.12(16) . . ?
O1B Cd3 N3B 155.57(17) . . ?
O1B Cd3 O2B 76.97(12) . . ?
O1B Cd3 O5B 83.75(13) . . ?
O2B Cd3 Cd4 41.45(8) . . ?
O2B Cd3 N1B 119.88(15) . . ?
O2B Cd3 N2B 150.82(16) . . ?
O2B Cd3 N3B 78.74(17) . . ?
O2B Cd3 O5B 88.13(12) . . ?
O5B Cd3 Cd4 71.40(8) . . ?
O5B Cd3 N2B 96.52(18) . . ?
O5B Cd3 N3B 98.1(2) . . ?
C28B Cd4 Cd3 150.13(11) 1_655 . ?
O1B Cd4 C28B 120.49(14) . 1_655 ?
O1B Cd4 Cd3 40.05(8) . . ?
O1B Cd4 O2B 77.09(12) . . ?
O1B Cd4 O4B 136.74(15) . . ?
O1B Cd4 O7B 137.55(13) . 1_655 ?
O1B Cd4 O8B 99.15(12) . 1_655 ?
O2B Cd4 C28B 129.58(14) . 1_655 ?
O2B Cd4 Cd3 40.87(8) . . ?
O2B Cd4 O4B 63.79(13) . . ?
O2B Cd4 O7B 140.73(13) . 1_655 ?
O2B Cd4 O8B 110.66(12) . 1_655 ?
O4B Cd4 C28B 76.54(15) . 1_655 ?
O4B Cd4 Cd3 104.64(10) . . ?
O6B Cd4 C28B 132.53(14) . 1_655 ?
O6B Cd4 Cd3 77.08(9) . . ?
O6B Cd4 O1B 93.92(13) . . ?
O6B Cd4 O2B 86.66(13) . . ?
O6B Cd4 O4B 101.15(15) . . ?
O6B Cd4 O7B 104.48(13) . 1_655 ?
O6B Cd4 O8B 160.20(12) . 1_655 ?
O7B Cd4 C28B 28.13(13) 1_655 1_655 ?
O7B Cd4 Cd3 177.50(10) 1_655 . ?
O7B Cd4 O4B 77.05(14) 1_655 . ?
O7B Cd4 O8B 56.06(12) 1_655 1_655 ?
O8B Cd4 C28B 27.93(13) 1_655 1_655 ?
O8B Cd4 Cd3 122.23(8) 1_655 . ?
O8B Cd4 O4B 79.30(13) 1_655 . ?
C7A N1A C8A 117.6(5) . . ?
C7A N1A Cd1 132.5(4) . . ?
C8A N1A Cd1 109.8(4) . . ?
C9A N2A Cd1 108.2(4) . . ?
C9A N2A H2A 109.3 . . ?
C10A N2A C9A 114.6(5) . . ?
C10A N2A Cd1 106.0(4) . . ?
C10A N2A H2A 109.3 . . ?
Cd1 N2A H2A 109.3 . . ?
C11A N3A Cd1 114.6(4) . . ?
C12A N3A C11A 115.9(5) . . ?
C12A N3A Cd1 128.5(4) . . ?
C7B N1B C8B 118.8(5) . . ?
C7B N1B Cd3 130.1(4) . . ?
C8B N1B Cd3 109.3(4) . . ?
C9B N2B C10B 125.7(9) . . ?
C9B N2B Cd3 110.0(4) . . ?
C9B N2B H2AA 105.0 . . ?
C9B N2B C10C 93.6(12) . . ?
C10B N2B Cd3 104.3(6) . . ?
C10B N2B H2AA 105.0 . . ?
Cd3 N2B H2AA 105.0 . . ?
C10C N2B Cd3 109.9(9) . . ?
C11B N3B Cd3 115.5(6) . . ?
C12B N3B C11B 115.7(7) . . ?
C12B N3B Cd3 128.7(4) . . ?
C12B N3B C11C 118.8(10) . . ?
C11C N3B Cd3 103.4(9) . . ?
C29 O9 H3AA 109.5 . . ?
C1A O1A Cd1 134.7(3) . . ?
C1A O1A Cd2 124.8(3) . . ?
Cd2 O1A Cd1 97.97(13) . . ?
C18A O2A Cd1 131.8(3) . . ?
C18A O2A Cd2 125.4(3) . . ?
Cd1 O2A Cd2 98.08(12) . . ?
C2A O3A C19A 116.8(4) . . ?
C17A O4A C20A 118.6(5) . . ?
C17A O4A Cd2 114.1(3) . . ?
C20A O4A Cd2 126.8(4) . . ?
C21A O5A Cd1 134.9(3) . . ?
C21A O6A Cd2 126.9(3) . . ?
C28A O7A Cd2 92.1(3) . 1_455 ?
C28A O8A Cd2 88.7(3) . 1_455 ?
C1B O1B Cd3 134.6(3) . . ?
C1B O1B Cd4 121.7(3) . . ?
Cd4 O1B Cd3 100.60(13) . . ?
C18B O2B Cd3 133.1(3) . . ?
C18B O2B Cd4 123.3(3) . . ?
Cd3 O2B Cd4 97.68(12) . . ?
C2B O3B C19B 118.0(5) . . ?
C17B O4B C20B 117.2(5) . . ?
C17B O4B Cd4 113.7(3) . . ?
C20B O4B Cd4 128.8(4) . . ?
C21B O5B Cd3 133.2(3) . . ?
C21B O6B Cd4 129.0(3) . . ?
C28B O7B Cd4 91.4(3) . 1_455 ?
C28B O8B Cd4 90.5(3) . 1_455 ?
N2B C10C H4AA 112.5 . . ?
N2B C10C H5AA 112.5 . . ?
H4AA C10C H5AA 110.1 . . ?
C11C C10C N2B 96.1(18) . . ?
C11C C10C H4AA 112.5 . . ?
C11C C10C H5AA 112.5 . . ?
N3B C11C H6AA 111.8 . . ?
N3B C11C H7AA 111.8 . . ?
C10C C11C N3B 100.0(17) . . ?
C10C C11C H6AA 111.8 . . ?
C10C C11C H7AA 111.8 . . ?
H6AA C11C H7AA 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'




