# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1848202'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Cd-TCAA
_chemical_name_common            Cd-TCAA
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H16 Cd1.50 N3 O8.50'
_chemical_formula_weight         735.07

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           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                   25.7900(18)
_cell_length_b                   12.2532(9)
_cell_length_c                   18.9008(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.7790(10)
_cell_angle_gamma                90
_cell_volume                     5886.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      2.213
_cell_measurement_theta_max      28.311

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.151
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16575
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5175
_reflns_number_gt                4375
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0778P)²+13.8009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5175
_refine_ls_number_parameters     396
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.163
_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
Cd1 Cd 0.000000 0.65507(4) 0.250000 0.02596(15) Uani 1 2 d S T P . .
Cd2 Cd -0.04035(2) 0.60185(2) 0.05073(2) 0.02696(14) Uani 1 1 d . . . . .
C18 C -0.07366(18) 1.3879(4) 0.3307(3) 0.0303(10) Uani 1 1 d . . . . .
O6 O -0.00132(12) 1.5125(3) 0.34224(17) 0.0315(7) Uani 1 1 d . . . . .
O1 O -0.03523(14) 0.7521(3) 0.14017(19) 0.0388(8) Uani 1 1 d . . . . .
C4 C -0.10324(19) 0.8854(4) 0.1351(3) 0.0323(11) Uani 1 1 d . . . . .
C21 C -0.03461(17) 1.4643(4) 0.3725(2) 0.0269(10) Uani 1 1 d . . . . .
O5 O -0.03539(14) 1.4812(3) 0.43726(19) 0.0467(10) Uani 1 1 d . . . . .
O4 O -0.41196(14) 1.0947(3) 0.2789(2) 0.0478(10) Uani 1 1 d . . . . .
C1 C -0.15187(18) 1.0636(4) 0.1894(3) 0.0336(11) Uani 1 1 d . . . . .
O2 O -0.10093(14) 0.7419(3) 0.0509(2) 0.0440(9) Uani 1 1 d . . . . .
O3 O -0.42451(14) 1.2316(3) 0.2054(2) 0.0473(9) Uani 1 1 d . . . . .
C11 C -0.33733(18) 1.1603(4) 0.2340(3) 0.0336(11) Uani 1 1 d . . . . .
N1 N -0.17627(15) 1.1546(3) 0.2178(3) 0.0402(11) Uani 1 1 d . . . . .
C19 C -0.06989(18) 1.3597(4) 0.2611(3) 0.0312(10) Uani 1 1 d . . . . .
H19A H -0.043170 1.391654 0.238885 0.037 Uiso 1 1 calc R U . . .
C8 C -0.23074(18) 1.1552(4) 0.2211(3) 0.0338(11) Uani 1 1 d . . . . .
C7 C -0.07824(19) 0.7872(4) 0.1068(3) 0.0319(11) Uani 1 1 d . . . . .
C14 C -0.39594(18) 1.1620(4) 0.2397(3) 0.0310(11) Uani 1 1 d . . . . .
C16 C -0.1483(2) 1.2671(4) 0.3248(3) 0.0402(12) Uani 1 1 d . . . . .
H16A H -0.175644 1.237124 0.346635 0.048 Uiso 1 1 d R U . . .
C15 C -0.14323(18) 1.2362(4) 0.2558(3) 0.0337(11) Uani 1 1 d . . . . .
C12 C -0.31030(18) 1.0632(4) 0.2400(3) 0.0371(12) Uani 1 1 d . . . . .
H12A H -0.328001 0.997818 0.248752 0.044 Uiso 1 1 calc R U . . .
C5 C -0.07928(18) 0.9392(4) 0.1960(3) 0.0376(12) Uani 1 1 d . . . . .
H5A H -0.045871 0.914994 0.219893 0.045 Uiso 1 1 calc R U . . .
C20 C -0.10439(19) 1.2856(4) 0.2231(3) 0.0388(12) Uani 1 1 d . . . . .
H20A H -0.101737 1.268321 0.174886 0.047 Uiso 1 1 calc R U . . .
C6 C -0.10286(19) 1.0275(4) 0.2228(3) 0.0404(12) Uani 1 1 d . . . . .
H6A H -0.085372 1.063808 0.264490 0.048 Uiso 1 1 calc R U . . .
C13 C -0.25702(18) 1.0591(4) 0.2334(3) 0.0379(12) Uani 1 1 d . . . . .
H13A H -0.238858 0.991296 0.237289 0.045 Uiso 1 1 calc R U . . .
C10 C -0.31100(19) 1.2556(4) 0.2231(3) 0.0441(14) Uani 1 1 d . . . . .
H10A H -0.329158 1.323322 0.220287 0.053 Uiso 1 1 calc R U . . .
C2 C -0.1757(2) 1.0116(5) 0.1289(3) 0.0453(13) Uani 1 1 d . . . . .
H2A H -0.208954 1.036573 0.104914 0.054 Uiso 1 1 calc R U . . .
C3 C -0.1523(2) 0.9232(4) 0.1018(3) 0.0455(13) Uani 1 1 d . . . . .
H3A H -0.169867 0.887565 0.059860 0.055 Uiso 1 1 calc R U . . .
C17 C -0.1137(2) 1.3416(4) 0.3616(3) 0.0425(13) Uani 1 1 d . . . . .
H17A H -0.117351 1.362154 0.408944 0.051 Uiso 1 1 d R U . . .
C9 C -0.2583(2) 1.2530(4) 0.2164(4) 0.0487(15) Uani 1 1 d . . . . .
H9A H -0.240832 1.318967 0.208451 0.058 Uiso 1 1 calc R U . . .
N2 N -0.11400(16) 0.4868(4) 0.0396(2) 0.0403(10) Uani 1 1 d . U . . .
C24 C -0.2020(2) 0.3553(5) 0.0247(3) 0.0555(15) Uani 1 1 d . U . . .
O100 O 0.0099(2) 0.7296(4) 0.0019(3) 0.0791(15) Uani 1 1 d . . . . .
N3 N -0.2491(2) 0.2889(5) 0.0204(3) 0.0622(15) Uani 1 1 d . . . . .
C25 C -0.1662(3) 0.3412(7) -0.0160(5) 0.094(2) Uani 1 1 d . U . . .
H25A H -0.169570 0.283639 -0.050130 0.113 Uiso 1 1 calc R U . . .
C22 C -0.1504(4) 0.5008(9) 0.0780(4) 0.112(4) Uani 1 1 d . . . . .
H22A H -0.145438 0.556644 0.113379 0.135 Uiso 1 1 calc R U . . .
C26 C -0.1237(3) 0.4104(6) -0.0088(5) 0.093(2) Uani 1 1 d . U . . .
H26A H -0.099725 0.402012 -0.041381 0.112 Uiso 1 1 calc R U . . .
C23 C -0.1967(4) 0.4393(8) 0.0710(5) 0.100(3) Uani 1 1 d . U . . .
H23A H -0.223439 0.456282 0.098110 0.120 Uiso 1 1 calc R U . . .
O101 O 0.0862(3) 0.8243(6) 0.0849(3) 0.110(2) Uani 1 1 d . . . . .
C100 C -0.0162(5) 0.8223(8) -0.0429(6) 0.117(4) Uani 1 1 d . . . . .
C101 C 0.0135(5) 0.8512(11) -0.1005(6) 0.125(4) Uani 1 1 d . . . . .
C102 C 0.0887(7) 0.9366(11) 0.0852(8) 0.168(7) Uani 1 1 d . . . . .
C105 C 0.1430(8) 0.9841(13) 0.0857(10) 0.201(8) Uani 1 1 d . . . . .
O103 O -0.2703(7) 0.7998(18) 0.0288(12) 0.172(7) Uiso 0.5 1 d D . P . .
C104 C -0.1960(7) 0.7687(19) -0.0361(11) 0.108(6) Uiso 0.5 1 d D . P . .
C106 C -0.2536(9) 0.795(3) -0.0396(13) 0.159(10) Uiso 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.362(4) 4_445 ?
Cd1 O4 2.362(4) 3_545 ?
Cd1 O1 2.431(3) . ?
Cd1 O1 2.431(3) 2 ?
Cd1 O3 2.437(4) 3_545 ?
Cd1 O3 2.437(4) 4_445 ?
Cd1 O6 2.473(3) 2_545 ?
Cd1 O6 2.473(3) 1_545 ?
Cd1 C14 2.725(5) 4_445 ?
Cd1 C14 2.725(5) 3_545 ?
Cd2 O2 2.321(3) . ?
Cd2 O100 2.322(4) . ?
Cd2 N2 2.346(4) . ?
Cd2 O6 2.389(3) 2_545 ?
Cd2 O5 2.397(4) 6_575 ?
Cd2 O5 2.430(3) 2_545 ?
Cd2 O1 2.488(4) . ?
Cd2 C7 2.754(5) . ?
C18 C19 1.379(7) . ?
C18 C17 1.390(7) . ?
C18 C21 1.498(6) . ?
O6 C21 1.256(5) . ?
O1 C7 1.255(6) . ?
C4 C5 1.377(7) . ?
C4 C3 1.393(7) . ?
C4 C7 1.506(7) . ?
C21 O5 1.245(6) . ?
O4 C14 1.226(6) . ?
C1 C2 1.360(7) . ?
C1 C6 1.386(7) . ?
C1 N1 1.430(6) . ?
O2 C7 1.247(6) . ?
O3 C14 1.236(6) . ?
C11 C12 1.375(7) . ?
C11 C10 1.383(7) . ?
C11 C14 1.534(6) . ?
N1 C8 1.417(6) . ?
N1 C15 1.426(6) . ?
C19 C20 1.383(7) . ?
C8 C9 1.389(7) . ?
C8 C13 1.397(7) . ?
C16 C17 1.380(7) . ?
C16 C15 1.386(7) . ?
C15 C20 1.400(7) . ?
C12 C13 1.402(7) . ?
C5 C6 1.379(7) . ?
C10 C9 1.387(7) . ?
C2 C3 1.381(7) . ?
N2 C22 1.293(9) . ?
N2 C26 1.302(8) . ?
C24 C25 1.309(9) . ?
C24 C23 1.343(10) . ?
C24 N3 1.454(7) . ?
O100 C100 1.505(12) . ?
N3 N3 1.222(10) 7_455 ?
C25 C26 1.374(9) . ?
C22 C23 1.398(10) . ?
O101 C102 1.378(14) . ?
C100 C101 1.477(14) . ?
C102 C105 1.52(2) . ?
O103 C104 1.23(3) 7_465 ?
O103 C106 1.31(3) 7_465 ?
O103 C106 1.433(17) . ?
C104 C106 1.510(18) . ?
C106 C106 1.84(5) 7_465 ?

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
O4 Cd1 O4 143.50(17) 4_445 3_545 ?
O4 Cd1 O1 75.56(13) 4_445 . ?
O4 Cd1 O1 123.77(13) 3_545 . ?
O4 Cd1 O1 123.77(13) 4_445 2 ?
O4 Cd1 O1 75.56(13) 3_545 2 ?
O1 Cd1 O1 121.41(17) . 2 ?
O4 Cd1 O3 146.47(14) 4_445 3_545 ?
O4 Cd1 O3 53.65(13) 3_545 3_545 ?
O1 Cd1 O3 73.80(12) . 3_545 ?
O1 Cd1 O3 84.41(12) 2 3_545 ?
O4 Cd1 O3 53.65(13) 4_445 4_445 ?
O4 Cd1 O3 146.47(14) 3_545 4_445 ?
O1 Cd1 O3 84.41(12) . 4_445 ?
O1 Cd1 O3 73.80(12) 2 4_445 ?
O3 Cd1 O3 134.75(18) 3_545 4_445 ?
O4 Cd1 O6 75.14(12) 4_445 2_545 ?
O4 Cd1 O6 79.27(12) 3_545 2_545 ?
O1 Cd1 O6 77.97(11) . 2_545 ?
O1 Cd1 O6 154.16(11) 2 2_545 ?
O3 Cd1 O6 85.43(12) 3_545 2_545 ?
O3 Cd1 O6 128.56(11) 4_445 2_545 ?
O4 Cd1 O6 79.27(12) 4_445 1_545 ?
O4 Cd1 O6 75.14(12) 3_545 1_545 ?
O1 Cd1 O6 154.16(11) . 1_545 ?
O1 Cd1 O6 77.97(11) 2 1_545 ?
O3 Cd1 O6 128.56(11) 3_545 1_545 ?
O3 Cd1 O6 85.43(12) 4_445 1_545 ?
O6 Cd1 O6 90.07(15) 2_545 1_545 ?
O4 Cd1 C14 26.70(14) 4_445 4_445 ?
O4 Cd1 C14 155.92(14) 3_545 4_445 ?
O1 Cd1 C14 79.40(13) . 4_445 ?
O1 Cd1 C14 98.83(14) 2 4_445 ?
O3 Cd1 C14 150.14(13) 3_545 4_445 ?
O3 Cd1 C14 26.97(13) 4_445 4_445 ?
O6 Cd1 C14 101.78(13) 2_545 4_445 ?
O6 Cd1 C14 80.79(12) 1_545 4_445 ?
O4 Cd1 C14 155.92(14) 4_445 3_545 ?
O4 Cd1 C14 26.70(14) 3_545 3_545 ?
O1 Cd1 C14 98.83(14) . 3_545 ?
O1 Cd1 C14 79.40(13) 2 3_545 ?
O3 Cd1 C14 26.97(13) 3_545 3_545 ?
O3 Cd1 C14 150.14(13) 4_445 3_545 ?
O6 Cd1 C14 80.79(12) 2_545 3_545 ?
O6 Cd1 C14 101.78(13) 1_545 3_545 ?
C14 Cd1 C14 176.42(19) 4_445 3_545 ?
O2 Cd2 O100 85.64(16) . . ?
O2 Cd2 N2 84.79(14) . . ?
O100 Cd2 N2 150.19(19) . . ?
O2 Cd2 O6 122.93(12) . 2_545 ?
O100 Cd2 O6 116.39(17) . 2_545 ?
N2 Cd2 O6 92.39(13) . 2_545 ?
O2 Cd2 O5 116.97(13) . 6_575 ?
O100 Cd2 O5 79.16(17) . 6_575 ?
N2 Cd2 O5 80.22(15) . 6_575 ?
O6 Cd2 O5 118.58(11) 2_545 6_575 ?
O2 Cd2 O5 168.67(13) . 2_545 ?
O100 Cd2 O5 87.30(17) . 2_545 ?
N2 Cd2 O5 105.59(15) . 2_545 ?
O6 Cd2 O5 53.34(11) 2_545 2_545 ?
O5 Cd2 O5 70.19(14) 6_575 2_545 ?
O2 Cd2 O1 53.83(12) . . ?
O100 Cd2 O1 78.61(15) . . ?
N2 Cd2 O1 117.03(14) . . ?
O6 Cd2 O1 78.44(11) 2_545 . ?
O5 Cd2 O1 156.55(13) 6_575 . ?
O5 Cd2 O1 115.97(12) 2_545 . ?
O2 Cd2 C7 26.74(13) . . ?
O100 Cd2 C7 81.70(15) . . ?
N2 Cd2 C7 101.26(15) . . ?
O6 Cd2 C7 100.97(13) 2_545 . ?
O5 Cd2 C7 140.39(13) 6_575 . ?
O5 Cd2 C7 142.94(14) 2_545 . ?
O1 Cd2 C7 27.10(13) . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 C21 120.6(4) . . ?
C17 C18 C21 121.0(4) . . ?
C21 O6 Cd2 94.2(3) . 2_565 ?
C21 O6 Cd1 138.1(3) . 1_565 ?
Cd2 O6 Cd1 102.41(11) 2_565 1_565 ?
C7 O1 Cd1 140.1(3) . . ?
C7 O1 Cd2 88.3(3) . . ?
Cd1 O1 Cd2 100.78(12) . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 C7 121.4(4) . . ?
C3 C4 C7 121.0(5) . . ?
O5 C21 O6 119.7(4) . . ?
O5 C21 C18 120.0(4) . . ?
O6 C21 C18 120.3(4) . . ?
C21 O5 Cd2 145.3(3) . 6_576 ?
C21 O5 Cd2 92.6(3) . 2_565 ?
Cd2 O5 Cd2 109.81(14) 6_576 2_565 ?
C14 O4 Cd1 93.4(3) . 3_455 ?
C2 C1 C6 118.7(4) . . ?
C2 C1 N1 121.1(4) . . ?
C6 C1 N1 120.2(4) . . ?
C7 O2 Cd2 96.4(3) . . ?
C14 O3 Cd1 89.6(3) . 3_455 ?
C12 C11 C10 119.2(4) . . ?
C12 C11 C14 119.9(4) . . ?
C10 C11 C14 120.9(4) . . ?
C8 N1 C15 119.1(4) . . ?
C8 N1 C1 121.6(4) . . ?
C15 N1 C1 118.2(4) . . ?
C18 C19 C20 121.1(4) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 N1 120.1(4) . . ?
C13 C8 N1 121.0(4) . . ?
O2 C7 O1 121.4(4) . . ?
O2 C7 C4 119.3(4) . . ?
O1 C7 C4 119.3(4) . . ?
O2 C7 Cd2 56.9(2) . . ?
O1 C7 Cd2 64.6(2) . . ?
C4 C7 Cd2 175.5(3) . . ?
O4 C14 O3 123.3(5) . . ?
O4 C14 C11 118.1(4) . . ?
O3 C14 C11 118.6(4) . . ?
O4 C14 Cd1 59.9(3) . 3_455 ?
O3 C14 Cd1 63.4(3) . 3_455 ?
C11 C14 Cd1 177.4(3) . 3_455 ?
C17 C16 C15 119.9(5) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 N1 121.4(4) . . ?
C20 C15 N1 119.5(5) . . ?
C11 C12 C13 121.0(4) . . ?
C4 C5 C6 121.3(5) . . ?
C19 C20 C15 120.1(5) . . ?
C5 C6 C1 120.5(5) . . ?
C8 C13 C12 119.7(4) . . ?
C11 C10 C9 120.5(5) . . ?
C1 C2 C3 121.0(5) . . ?
C2 C3 C4 120.9(5) . . ?
C16 C17 C18 121.4(5) . . ?
C10 C9 C8 120.9(5) . . ?
C22 N2 C26 114.7(6) . . ?
C22 N2 Cd2 121.6(4) . . ?
C26 N2 Cd2 123.4(4) . . ?
C25 C24 C23 118.7(6) . . ?
C25 C24 N3 124.0(6) . . ?
C23 C24 N3 117.2(6) . . ?
C100 O100 Cd2 120.4(5) . . ?
N3 N3 C24 114.4(7) 7_455 . ?
C24 C25 C26 119.3(7) . . ?
N2 C22 C23 124.4(7) . . ?
N2 C26 C25 124.6(7) . . ?
C24 C23 C22 117.7(7) . . ?
C101 C100 O100 110.9(10) . . ?
O101 C102 C105 115.3(13) . . ?
C104 O103 C106 72.7(15) 7_465 7_465 ?
C104 O103 C106 113(2) 7_465 . ?
C106 O103 C106 84(2) 7_465 . ?
O103 C104 C106 56.1(15) 7_465 . ?
O103 C106 O103 96(2) 7_465 . ?
O103 C106 C104 51.2(14) 7_465 . ?
O103 C106 C104 114.5(17) . . ?
O103 C106 C106 50.7(16) 7_465 7_465 ?
O103 C106 C106 45.2(13) . 7_465 ?
C104 C106 C106 82.8(17) . 7_465 ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.111

