# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1296Ex_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2089275'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-09-30 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         'C40 H42 Cd2 N4 O13'
_chemical_formula_sum            'C40 H42 Cd2 N4 O13'
_chemical_formula_weight         1011.60

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                   11.7888(4)
_cell_length_b                   13.2584(4)
_cell_length_c                   14.3334(5)
_cell_angle_alpha                88.6950(10)
_cell_angle_beta                 66.2490(10)
_cell_angle_gamma                89.3270(10)
_cell_volume                     2050.03(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9507
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             1750
_exptl_transmission_factor_min   0.876
_exptl_transmission_factor_max   0.961
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.107
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33145
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10179
_reflns_number_gt                7870
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0575P)²+2.3999P] 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         10179
_refine_ls_number_parameters     544
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_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
Cd01 Cd 0.85096(2) 0.04524(2) 0.49175(2) 0.03194(9) Uani 1 1 d . . . . .
Cd02 Cd 0.44409(2) 0.54549(2) 0.89793(2) 0.02967(8) Uani 1 1 d . . . . .
O3 O 0.7118(3) 0.0069(2) 0.6546(2) 0.0475(7) Uani 1 1 d . . . . .
O1 O 0.4894(3) 0.4022(2) 0.9745(2) 0.0380(6) Uani 1 1 d . . . . .
O8 O 1.0381(2) 0.0989(2) 0.4924(2) 0.0426(7) Uani 1 1 d . . . . .
O2 O 0.3739(3) 0.3666(2) 0.8933(2) 0.0457(7) Uani 1 1 d . . . . .
O5 O 1.3881(3) 0.4973(2) 0.2518(2) 0.0480(7) Uani 1 1 d . . . . .
O4 O 0.7578(3) 0.1671(2) 0.6305(2) 0.0541(8) Uani 1 1 d . . . . .
N4 N 0.2460(3) 0.5796(3) 1.0215(2) 0.0346(7) Uani 1 1 d . . . . .
O7 O 1.1715(3) 0.1333(2) 0.5557(2) 0.0487(7) Uani 1 1 d . . . . .
O6 O 1.3993(3) 0.3388(2) 0.2126(2) 0.0568(9) Uani 1 1 d . . . . .
N2 N 0.6994(3) 0.1003(3) 0.4349(3) 0.0443(8) Uani 1 1 d . . . . .
N3 N 0.3132(3) 0.5951(3) 0.8162(2) 0.0365(7) Uani 1 1 d . . . . .
O12 O 0.6926(5) 0.3625(3) 0.5920(3) 0.0777(12) Uani 1 1 d D . . . .
H12A H 0.702(7) 0.2983(16) 0.597(6) 0.117 Uiso 1 1 d D U . . .
H12B H 0.730(7) 0.384(5) 0.627(5) 0.117 Uiso 1 1 d D U . . .
C33 C 0.7008(4) 0.0951(3) 0.6876(3) 0.0387(9) Uani 1 1 d . . . . .
N1 N 0.9443(3) 0.0752(3) 0.3143(3) 0.0388(7) Uani 1 1 d . . . . .
C23 C 0.1575(3) 0.6020(3) 0.9878(3) 0.0337(8) Uani 1 1 d . . . . .
C40 C 0.4335(3) 0.3382(3) 0.9437(3) 0.0316(8) Uani 1 1 d . . . . .
C25 C 1.0899(3) 0.1622(3) 0.5276(3) 0.0288(7) Uani 1 1 d . . . . .
C30 C 1.3450(3) 0.4096(3) 0.2695(3) 0.0369(9) Uani 1 1 d . . . . .
C19 C 0.0325(4) 0.6172(4) 1.0545(3) 0.0449(10) Uani 1 1 d . . . . .
C26 C 1.0468(3) 0.2719(3) 0.5358(3) 0.0341(8) Uani 1 1 d . . . . .
H26 H 0.968861 0.276093 0.596390 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6130(4) 0.1116(3) 0.7978(3) 0.0426(9) Uani 1 1 d . . . . .
H34 H 0.603307 0.046884 0.834572 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1389(4) 0.3179(4) 0.3481(3) 0.0454(10) Uani 1 1 d . . . . .
H28A H 1.179735 0.252873 0.330799 0.054 Uiso 1 1 calc R U . . .
H28B H 1.119181 0.341001 0.291667 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3927(4) 0.1565(3) 0.9129(3) 0.0513(12) Uani 1 1 d . . . . .
H36A H 0.375525 0.091171 0.947475 0.062 Uiso 1 1 calc R U . . .
H36B H 0.315699 0.182699 0.912531 0.062 Uiso 1 1 calc R U . . .
C27 C 1.0191(4) 0.3062(3) 0.4440(3) 0.0433(10) Uani 1 1 d . . . . .
H27A H 0.966247 0.256929 0.432315 0.052 Uiso 1 1 calc R U . . .
H27B H 0.975124 0.370089 0.458591 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6593(4) 0.1879(4) 0.8517(4) 0.0499(11) Uani 1 1 d . . . . .
H39A H 0.668708 0.253140 0.817423 0.060 Uiso 1 1 calc R U . . .
H39B H 0.739809 0.166938 0.848666 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2144(4) 0.5707(4) 1.1220(3) 0.0443(10) Uani 1 1 d . . . . .
H22 H 0.275572 0.555087 1.145515 0.053 Uiso 1 1 calc R U . . .
C31 C 1.2570(4) 0.3583(3) 0.4530(3) 0.0395(9) Uani 1 1 d . . . . .
H31A H 1.309390 0.408020 0.464466 0.047 Uiso 1 1 calc R U . . .
H31B H 1.302203 0.294986 0.436942 0.047 Uiso 1 1 calc R U . . .
C29 C 1.2264(3) 0.3926(3) 0.3635(3) 0.0372(8) Uani 1 1 d . . . . .
H29 H 1.183076 0.457535 0.380928 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1918(4) 0.6109(3) 0.8793(3) 0.0346(8) Uani 1 1 d . . . . .
C21 C 0.0941(4) 0.5839(4) 1.1921(3) 0.0559(12) Uani 1 1 d . . . . .
H21 H 0.075068 0.577265 1.261536 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4390(4) 0.2282(3) 0.9725(3) 0.0412(9) Uani 1 1 d . . . . .
H37 H 0.383176 0.220259 1.044521 0.049 Uiso 1 1 calc R U . . .
C32 C 1.1374(4) 0.3443(3) 0.5506(3) 0.0425(10) Uani 1 1 d . . . . .
H32A H 1.158864 0.318737 0.605299 0.051 Uiso 1 1 calc R U . . .
H32B H 1.097378 0.409359 0.570601 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4861(4) 0.1433(4) 0.8031(3) 0.0460(10) Uani 1 1 d . . . . .
H35A H 0.455806 0.092601 0.771080 0.055 Uiso 1 1 calc R U . . .
H35B H 0.493646 0.206350 0.765416 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5814(4) 0.1166(4) 0.4929(4) 0.0595(13) Uani 1 1 d . . . . .
H10 H 0.556556 0.114123 0.563314 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0571(4) 0.6406(4) 1.0136(4) 0.0558(12) Uani 1 1 d . . . . .
H18 H -0.139588 0.649881 1.057613 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3447(4) 0.6030(4) 0.7165(3) 0.0462(10) Uani 1 1 d . . . . .
H13 H 0.427184 0.592500 0.673072 0.055 Uiso 1 1 calc R U . . .
O10 O 0.3044(4) 0.3388(4) 0.7296(4) 0.0926(14) Uani 1 1 d G . . . .
H10A H 0.291389 0.276094 0.742566 0.139 Uiso 1 1 d G U . . .
H10B H 0.370971 0.341625 0.675986 0.139 Uiso 1 1 d G U . . .
O11 O 0.4896(5) 0.4066(4) 0.5469(4) 0.1069(16) Uani 1 1 d . . . A 1
C17 C -0.0243(4) 0.6494(4) 0.9129(4) 0.0552(12) Uani 1 1 d . . . . .
H17 H -0.084273 0.665936 0.888428 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1019(4) 0.6340(3) 0.8414(3) 0.0440(10) Uani 1 1 d . . . . .
C12 C 0.8646(4) 0.0914(3) 0.2691(3) 0.0423(9) Uani 1 1 d . . . . .
C11 C 0.7342(4) 0.1049(3) 0.3325(4) 0.0413(9) Uani 1 1 d . . . . .
C20 C 0.0032(4) 0.6067(4) 1.1590(4) 0.0581(13) Uani 1 1 d . . . . .
H20 H -0.078065 0.615354 1.205846 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2602(5) 0.6264(4) 0.6736(4) 0.0566(12) Uani 1 1 d . . . . .
H14 H 0.286273 0.631953 0.603216 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9062(5) 0.0985(4) 0.1616(4) 0.0569(12) Uani 1 1 d . . . . .
O13 O 0.6282(7) 0.8651(4) 0.8079(4) 0.1172(19) Uani 1 1 d G . . . .
H13A H 0.641090 0.896532 0.752189 0.176 Uiso 1 1 d G U . . .
H13B H 0.618372 0.804013 0.795933 0.176 Uiso 1 1 d G U . . .
C38 C 0.5683(5) 0.1972(3) 0.9634(3) 0.0507(11) Uani 1 1 d . . . . .
H38A H 0.563319 0.132961 0.998664 0.061 Uiso 1 1 calc R U . . .
H38B H 0.598915 0.246965 0.996118 0.061 Uiso 1 1 calc R U . . .
C1 C 1.0644(4) 0.0665(4) 0.2566(4) 0.0528(11) Uani 1 1 d . . . . .
H1 H 1.118673 0.055349 0.288267 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4928(5) 0.1371(5) 0.4547(6) 0.0739(17) Uani 1 1 d . . . . .
H9 H 0.410873 0.148873 0.498775 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1403(5) 0.6408(4) 0.7354(4) 0.0568(12) Uani 1 1 d . . . . .
H15 H 0.082836 0.655389 0.707669 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5266(5) 0.1400(4) 0.3525(6) 0.0733(17) Uani 1 1 d . . . . .
H8 H 0.467761 0.152315 0.325645 0.088 Uiso 1 1 calc R U . . .
C5 C 0.8143(7) 0.1174(5) 0.1195(5) 0.0799(19) Uani 1 1 d . . . . .
H5 H 0.839673 0.122579 0.049159 0.096 Uiso 1 1 calc R U . . .
C7 C 0.6500(5) 0.1243(4) 0.2881(4) 0.0561(12) Uani 1 1 d . . . . .
C3 C 1.0350(6) 0.0893(5) 0.1039(4) 0.0721(16) Uani 1 1 d . . . . .
H3 H 1.066382 0.094461 0.033163 0.087 Uiso 1 1 calc R U . . .
C2 C 1.1127(5) 0.0733(5) 0.1504(4) 0.0702(16) Uani 1 1 d . . . . .
H2 H 1.197472 0.066859 0.112320 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6931(7) 0.1275(5) 0.1802(5) 0.0745(17) Uani 1 1 d . . . . .
H6 H 0.636308 0.136929 0.150704 0.089 Uiso 1 1 calc R U . . .
O9 O 0.2074(8) 0.1523(6) 0.7406(6) 0.170(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O3 2.298(3) . ?
Cd01 O8 2.329(3) . ?
Cd01 N2 2.346(4) . ?
Cd01 N1 2.355(3) . ?
Cd01 O8 2.361(3) 2_756 ?
Cd01 O4 2.474(3) . ?
Cd01 O7 2.524(3) 2_756 ?
Cd01 C33 2.739(4) . ?
Cd02 O5 2.335(3) 2_766 ?
Cd02 O1 2.335(3) . ?
Cd02 N4 2.340(3) . ?
Cd02 N3 2.363(3) . ?
Cd02 O1 2.380(3) 2_667 ?
Cd02 O6 2.424(3) 2_766 ?
Cd02 O2 2.531(3) . ?
Cd02 C30 2.731(4) 2_766 ?
O3 C33 1.257(5) . ?
O1 C40 1.270(4) . ?
O8 C25 1.270(4) . ?
O2 C40 1.244(5) . ?
O5 C30 1.253(5) . ?
O4 C33 1.252(5) . ?
N4 C22 1.338(5) . ?
N4 C23 1.343(5) . ?
O7 C25 1.238(4) . ?
O6 C30 1.248(5) . ?
N2 C10 1.320(6) . ?
N2 C11 1.357(6) . ?
N3 C13 1.326(5) . ?
N3 C24 1.367(5) . ?
O12 H12A 0.861(19) . ?
O12 H12B 0.85(2) . ?
C33 C34 1.520(5) . ?
N1 C1 1.327(6) . ?
N1 C12 1.352(5) . ?
C23 C19 1.412(5) . ?
C23 C24 1.443(5) . ?
C40 C37 1.515(5) . ?
C25 C26 1.526(5) . ?
C30 C29 1.516(5) . ?
C19 C20 1.399(7) . ?
C19 C18 1.428(6) . ?
C26 C32 1.523(5) . ?
C26 C27 1.536(6) . ?
C26 H26 0.9800 . ?
C34 C39 1.519(6) . ?
C34 C35 1.522(6) . ?
C34 H34 0.9800 . ?
C28 C29 1.520(6) . ?
C28 C27 1.530(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C36 C35 1.528(6) . ?
C36 C37 1.534(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C39 C38 1.533(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C22 C21 1.381(6) . ?
C22 H22 0.9300 . ?
C31 C29 1.524(6) . ?
C31 C32 1.544(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C29 H29 0.9800 . ?
C24 C16 1.399(6) . ?
C21 C20 1.363(7) . ?
C21 H21 0.9300 . ?
C37 C38 1.529(6) . ?
C37 H37 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C10 C9 1.383(7) . ?
C10 H10 0.9300 . ?
C18 C17 1.337(7) . ?
C18 H18 0.9300 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9300 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8499 . ?
C17 C16 1.442(6) . ?
C17 H17 0.9300 . ?
C16 C15 1.401(7) . ?
C12 C4 1.418(6) . ?
C12 C11 1.447(6) . ?
C11 C7 1.397(6) . ?
C20 H20 0.9300 . ?
C14 C15 1.346(7) . ?
C14 H14 0.9300 . ?
C4 C3 1.412(8) . ?
C4 C5 1.454(8) . ?
O13 H13A 0.8499 . ?
O13 H13B 0.8499 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C1 C2 1.395(7) . ?
C1 H1 0.9300 . ?
C9 C8 1.355(9) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C8 C7 1.390(8) . ?
C8 H8 0.9300 . ?
C5 C6 1.347(9) . ?
C5 H5 0.9300 . ?
C7 C6 1.420(8) . ?
C3 C2 1.346(8) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6 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
O3 Cd01 O8 110.56(11) . . ?
O3 Cd01 N2 94.66(12) . . ?
O8 Cd01 N2 139.73(11) . . ?
O3 Cd01 N1 163.64(12) . . ?
O8 Cd01 N1 85.74(11) . . ?
N2 Cd01 N1 70.80(12) . . ?
O3 Cd01 O8 86.19(10) . 2_756 ?
O8 Cd01 O8 72.01(11) . 2_756 ?
N2 Cd01 O8 142.91(11) . 2_756 ?
N1 Cd01 O8 100.82(11) . 2_756 ?
O3 Cd01 O4 54.31(10) . . ?
O8 Cd01 O4 84.29(10) . . ?
N2 Cd01 O4 85.94(12) . . ?
N1 Cd01 O4 129.16(11) . . ?
O8 Cd01 O4 122.68(11) 2_756 . ?
O3 Cd01 O7 88.24(10) . 2_756 ?
O8 Cd01 O7 120.19(9) . 2_756 ?
N2 Cd01 O7 90.41(11) . 2_756 ?
N1 Cd01 O7 84.52(11) . 2_756 ?
O8 Cd01 O7 52.52(9) 2_756 2_756 ?
O4 Cd01 O7 141.78(10) . 2_756 ?
O3 Cd01 C33 27.12(11) . . ?
O8 Cd01 C33 97.87(11) . . ?
N2 Cd01 C33 90.65(12) . . ?
N1 Cd01 C33 153.59(12) . . ?
O8 Cd01 C33 105.19(11) 2_756 . ?
O4 Cd01 C33 27.18(11) . . ?
O7 Cd01 C33 115.12(12) 2_756 . ?
O5 Cd02 O1 87.65(10) 2_766 . ?
O5 Cd02 N4 164.62(11) 2_766 . ?
O1 Cd02 N4 98.69(11) . . ?
O5 Cd02 N3 95.24(11) 2_766 . ?
O1 Cd02 N3 139.39(11) . . ?
N4 Cd02 N3 70.83(11) . . ?
O5 Cd02 O1 111.48(11) 2_766 2_667 ?
O1 Cd02 O1 71.40(10) . 2_667 ?
N4 Cd02 O1 83.87(10) . 2_667 ?
N3 Cd02 O1 141.46(10) . 2_667 ?
O5 Cd02 O6 54.41(10) 2_766 2_766 ?
O1 Cd02 O6 123.41(11) . 2_766 ?
N4 Cd02 O6 129.44(11) . 2_766 ?
N3 Cd02 O6 89.49(12) . 2_766 ?
O1 Cd02 O6 84.60(11) 2_667 2_766 ?
O5 Cd02 O2 84.36(10) 2_766 . ?
O1 Cd02 O2 53.00(9) . . ?
N4 Cd02 O2 88.29(11) . . ?
N3 Cd02 O2 86.90(11) . . ?
O1 Cd02 O2 121.77(9) 2_667 . ?
O6 Cd02 O2 138.09(10) 2_766 . ?
O5 Cd02 C30 27.24(11) 2_766 2_766 ?
O1 Cd02 C30 106.26(11) . 2_766 ?
N4 Cd02 C30 154.34(12) . 2_766 ?
N3 Cd02 C30 93.19(11) . 2_766 ?
O1 Cd02 C30 98.31(11) 2_667 2_766 ?
O6 Cd02 C30 27.19(11) 2_766 2_766 ?
O2 Cd02 C30 111.40(11) . 2_766 ?
C33 O3 Cd01 96.4(2) . . ?
C40 O1 Cd02 97.6(2) . . ?
C40 O1 Cd02 149.1(2) . 2_667 ?
Cd02 O1 Cd02 108.60(10) . 2_667 ?
C25 O8 Cd01 145.4(2) . . ?
C25 O8 Cd01 97.4(2) . 2_756 ?
Cd01 O8 Cd01 107.99(11) . 2_756 ?
C40 O2 Cd02 89.1(2) . . ?
C30 O5 Cd02 94.2(2) . 2_766 ?
C33 O4 Cd01 88.3(2) . . ?
C22 N4 C23 118.8(3) . . ?
C22 N4 Cd02 124.2(3) . . ?
C23 N4 Cd02 116.8(2) . . ?
C25 O7 Cd01 90.6(2) . 2_756 ?
C30 O6 Cd02 90.3(2) . 2_766 ?
C10 N2 C11 117.4(4) . . ?
C10 N2 Cd01 125.9(3) . . ?
C11 N2 Cd01 116.2(3) . . ?
C13 N3 C24 117.9(3) . . ?
C13 N3 Cd02 126.4(3) . . ?
C24 N3 Cd02 115.6(2) . . ?
H12A O12 H12B 101(4) . . ?
O4 C33 O3 121.0(4) . . ?
O4 C33 C34 121.4(4) . . ?
O3 C33 C34 117.7(4) . . ?
O4 C33 Cd01 64.5(2) . . ?
O3 C33 Cd01 56.5(2) . . ?
C34 C33 Cd01 174.1(3) . . ?
C1 N1 C12 119.2(4) . . ?
C1 N1 Cd01 125.2(3) . . ?
C12 N1 Cd01 115.2(3) . . ?
N4 C23 C19 122.4(4) . . ?
N4 C23 C24 118.6(3) . . ?
C19 C23 C24 119.0(4) . . ?
O2 C40 O1 120.2(4) . . ?
O2 C40 C37 121.6(4) . . ?
O1 C40 C37 118.2(3) . . ?
O7 C25 O8 119.5(3) . . ?
O7 C25 C26 122.1(3) . . ?
O8 C25 C26 118.4(3) . . ?
O6 C30 O5 121.0(4) . . ?
O6 C30 C29 121.4(4) . . ?
O5 C30 C29 117.5(4) . . ?
O6 C30 Cd02 62.6(2) . 2_766 ?
O5 C30 Cd02 58.5(2) . 2_766 ?
C29 C30 Cd02 176.0(3) . 2_766 ?
C20 C19 C23 117.0(4) . . ?
C20 C19 C18 123.4(4) . . ?
C23 C19 C18 119.6(4) . . ?
C32 C26 C25 113.0(3) . . ?
C32 C26 C27 110.3(3) . . ?
C25 C26 C27 111.9(3) . . ?
C32 C26 H26 107.1 . . ?
C25 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C39 C34 C33 113.8(4) . . ?
C39 C34 C35 110.0(3) . . ?
C33 C34 C35 109.8(3) . . ?
C39 C34 H34 107.7 . . ?
C33 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C29 C28 C27 111.5(4) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C35 C36 C37 112.7(3) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C28 C27 C26 110.9(3) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C34 C39 C38 110.6(4) . . ?
C34 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N4 C22 C21 122.2(4) . . ?
N4 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C29 C31 C32 110.7(3) . . ?
C29 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C30 C29 C28 113.6(3) . . ?
C30 C29 C31 109.9(3) . . ?
C28 C29 C31 110.0(3) . . ?
C30 C29 H29 107.7 . . ?
C28 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
N3 C24 C16 122.0(4) . . ?
N3 C24 C23 117.9(3) . . ?
C16 C24 C23 120.1(4) . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C40 C37 C38 112.0(4) . . ?
C40 C37 C36 113.1(4) . . ?
C38 C37 C36 110.8(3) . . ?
C40 C37 H37 106.8 . . ?
C38 C37 H37 106.8 . . ?
C36 C37 H37 106.8 . . ?
C26 C32 C31 112.3(3) . . ?
C26 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C26 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C35 C36 111.8(4) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
N2 C10 C9 123.6(5) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N3 C13 C14 123.1(4) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
H10A O10 H10B 104.5 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C24 C16 C15 117.7(4) . . ?
C24 C16 C17 118.7(4) . . ?
C15 C16 C17 123.7(4) . . ?
N1 C12 C4 121.6(4) . . ?
N1 C12 C11 119.0(4) . . ?
C4 C12 C11 119.4(4) . . ?
N2 C11 C7 122.4(4) . . ?
N2 C11 C12 117.3(4) . . ?
C7 C11 C12 120.3(4) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C3 C4 C12 116.9(5) . . ?
C3 C4 C5 125.1(5) . . ?
C12 C4 C5 117.9(5) . . ?
H13A O13 H13B 104.5 . . ?
C37 C38 C39 111.6(4) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C8 C7 C11 117.9(5) . . ?
C8 C7 C6 122.8(5) . . ?
C11 C7 C6 119.3(5) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.166

