# 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 2017

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1522499'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 Cd3 N6 O15, 2(C2 H7 N)'
_chemical_formula_sum            'C58 H58 Cd3 N8 O15'
_chemical_formula_weight         1444.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.476(8)
_cell_length_b                   11.761(2)
_cell_length_c                   16.740(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.62(3)
_cell_angle_gamma                90
_cell_volume                     5902(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5160
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.145
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_reflns_number            13615
_diffrn_reflns_av_unetI/netI     0.2065
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5160
_reflns_number_gt                2569
_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       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5160
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.004
_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 0.11392(3) 0.66874(8) 0.34667(5) 0.0338(3) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.76676(10) 0.250000 0.0296(3) Uani 1 2 d S T P . .
O1 O 0.500000 0.2339(11) 0.750000 0.063(4) Uani 1 2 d S T P . .
O2 O 0.1357(3) 0.7851(7) 0.2564(5) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.0643(3) 0.7634(7) 0.2120(5) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.1063(3) 1.1807(8) -0.0738(5) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.0344(3) 1.1241(7) -0.1364(5) 0.045(2) Uani 1 1 d . . . . .
O6 O 0.0960(3) 0.5486(8) 0.4437(6) 0.057(3) Uani 1 1 d . . . . .
O7 O 0.0378(3) 0.6184(7) 0.3357(5) 0.044(2) Uani 1 1 d . . . . .
O8 O 0.1176(4) 0.5117(10) 0.2644(7) 0.087(2) Uani 1 1 d . . . . .
N1 N 0.3316(4) 0.4181(12) 0.5767(8) 0.063(3) Uani 1 1 d . . . . .
N2 N 0.1871(4) 0.6296(10) 0.4367(7) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.0967(5) 0.3584(12) 0.1788(9) 0.087(2) Uani 1 1 d . . . . .
N4 N 0.2159(11) 0.642(2) 0.1690(18) 0.258(12) Uani 1 1 d D . . . .
H4 H 0.188546 0.620206 0.148371 0.309 Uiso 1 1 calc R U . . .
C1 C 0.4599(5) 0.2918(11) 0.7078(9) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.4488(5) 0.3946(13) 0.7341(8) 0.050(4) Uani 1 1 d . . . . .
H2 H 0.469704 0.434749 0.779630 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4070(5) 0.4360(11) 0.6924(8) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.399645 0.505237 0.710451 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3746(5) 0.3796(12) 0.6241(9) 0.049(4) Uani 1 1 d . . . . .
C5 C 0.3867(5) 0.2787(12) 0.5991(9) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.366297 0.239449 0.552431 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4289(5) 0.2339(12) 0.6418(9) 0.055(4) Uani 1 1 d . . . . .
H6 H 0.436099 0.163551 0.625239 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3150(5) 0.5046(14) 0.5961(9) 0.057(4) Uani 1 1 d . . . . .
H7 H 0.331205 0.541844 0.647728 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2712(6) 0.5499(17) 0.5415(10) 0.087(3) Uani 1 1 d . . . . .
C9 C 0.2512(6) 0.5183(16) 0.4580(10) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.265067 0.466519 0.434491 0.105 Uiso 1 1 calc R U . . .
C10 C 0.2110(6) 0.5621(16) 0.4085(11) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.199310 0.543079 0.350119 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2073(5) 0.6639(14) 0.5166(10) 0.064(4) Uani 1 1 d . . . . .
H11 H 0.192799 0.716753 0.538012 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2486(5) 0.6264(14) 0.5706(10) 0.068(5) Uani 1 1 d . . . . .
H12 H 0.261220 0.653172 0.627181 0.081 Uiso 1 1 calc R U . . .
C13 C 0.0983(4) 0.8040(9) 0.2037(6) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.0930(4) 0.8824(10) 0.1294(7) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.1272(4) 0.9524(11) 0.1299(7) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.154649 0.950429 0.176373 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1207(4) 1.0256(10) 0.0610(7) 0.037(3) Uani 1 1 d . . . . .
H16 H 0.144343 1.070961 0.062081 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0809(4) 1.0341(9) -0.0086(7) 0.033(3) Uani 1 1 d . . . . .
C18 C 0.0732(4) 1.1196(10) -0.0795(7) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.0471(4) 0.9619(11) -0.0096(7) 0.040(3) Uani 1 1 d . . . . .
H19 H 0.020083 0.963021 -0.057124 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0522(4) 0.8883(11) 0.0578(8) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.028509 0.842264 0.055745 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0547(5) 0.5687(10) 0.4068(8) 0.040(3) Uani 1 1 d . . . . .
C22 C 0.0267(4) 0.5330(11) 0.4547(9) 0.045(3) Uani 1 1 d . . . . .
C23 C -0.0157(5) 0.5770(12) 0.4342(8) 0.052(4) Uani 1 1 d . . . . .
H23 H -0.026958 0.628518 0.388812 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0414(4) 0.4531(11) 0.5211(8) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.069220 0.419585 0.535297 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0897(7) 0.4438(16) 0.2225(11) 0.087(2) Uani 1 1 d . . . . .
H25 H 0.060999 0.452782 0.221197 0.105 Uiso 1 1 calc R U . . .
C26 C 0.1378(6) 0.3284(16) 0.1825(10) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.154556 0.395661 0.182383 0.131 Uiso 1 1 calc R U . . .
H26B H 0.134803 0.282396 0.133200 0.131 Uiso 1 1 calc R U . . .
H26C H 0.153156 0.286031 0.234548 0.131 Uiso 1 1 calc R U . . .
C27 C 0.0633(6) 0.2842(15) 0.1211(10) 0.087(2) Uani 1 1 d . . . . .
H27A H 0.056426 0.225505 0.153890 0.131 Uiso 1 1 calc R U . . .
H27B H 0.074289 0.250506 0.080973 0.131 Uiso 1 1 calc R U . . .
H27C H 0.036793 0.327146 0.089900 0.131 Uiso 1 1 calc R U . . .
C28 C 0.2506(12) 0.589(3) 0.238(2) 0.258(12) Uani 1 1 d D . . . .
H28A H 0.238790 0.524353 0.257378 0.386 Uiso 1 1 calc R U . . .
H28B H 0.273219 0.563772 0.218248 0.386 Uiso 1 1 calc R U . . .
H28C H 0.263219 0.641490 0.284732 0.386 Uiso 1 1 calc R U . . .
C29 C 0.2326(13) 0.740(3) 0.138(2) 0.258(12) Uani 1 1 d D . . . .
H29A H 0.208483 0.775507 0.091325 0.386 Uiso 1 1 calc R U . . .
H29B H 0.245106 0.794042 0.184220 0.386 Uiso 1 1 calc R U . . .
H29C H 0.255106 0.716324 0.117736 0.386 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.284(8) 6_576 ?
Cd1 N2 2.318(11) . ?
Cd1 O8 2.335(11) . ?
Cd1 O2 2.342(7) . ?
Cd1 O6 2.389(8) . ?
Cd1 O3 2.475(8) . ?
Cd1 O7 2.479(8) . ?
Cd1 C13 2.754(10) . ?
Cd1 C21 2.755(12) . ?
Cd2 O5 2.209(8) 6_576 ?
Cd2 O5 2.209(8) 5_575 ?
Cd2 O7 2.292(8) . ?
Cd2 O7 2.292(8) 2 ?
Cd2 O3 2.405(7) . ?
Cd2 O3 2.405(7) 2 ?
O1 C1 1.396(15) 2_656 ?
O1 C1 1.396(15) . ?
O2 C13 1.216(13) . ?
O3 C13 1.261(13) . ?
O4 C18 1.266(13) . ?
O5 C18 1.256(14) . ?
O6 C21 1.264(15) . ?
O7 C21 1.249(14) . ?
O8 C25 1.208(19) . ?
N1 C7 1.253(17) . ?
N1 C4 1.390(17) . ?
N2 C11 1.307(18) . ?
N2 C10 1.319(17) . ?
N3 C25 1.312(19) . ?
N3 C26 1.361(19) . ?
N3 C27 1.44(2) . ?
N4 C28 1.414(19) . ?
N4 C29 1.452(18) . ?
N4 H4 0.8600 . ?
C1 C6 1.357(18) . ?
C1 C2 1.382(18) . ?
C2 C3 1.358(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(17) . ?
C5 C6 1.383(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.46(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.35(2) . ?
C8 C12 1.37(2) . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.504(15) . ?
C14 C15 1.381(16) . ?
C14 C20 1.405(16) . ?
C15 C16 1.390(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(16) . ?
C16 H16 0.9300 . ?
C17 C19 1.383(16) . ?
C17 C18 1.502(15) . ?
C19 C20 1.380(15) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.484(15) . ?
C22 C23 1.386(17) . ?
C22 C24 1.392(17) . ?
C23 C24 1.363(15) 5_566 ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N2 95.1(4) 6_576 . ?
O4 Cd1 O8 176.7(4) 6_576 . ?
N2 Cd1 O8 87.4(4) . . ?
O4 Cd1 O2 92.9(3) 6_576 . ?
N2 Cd1 O2 92.7(3) . . ?
O8 Cd1 O2 89.1(4) . . ?
O4 Cd1 O6 87.3(3) 6_576 . ?
N2 Cd1 O6 84.1(4) . . ?
O8 Cd1 O6 90.8(4) . . ?
O2 Cd1 O6 176.8(3) . . ?
O4 Cd1 O3 90.2(3) 6_576 . ?
N2 Cd1 O3 145.8(3) . . ?
O8 Cd1 O3 89.0(4) . . ?
O2 Cd1 O3 53.3(3) . . ?
O6 Cd1 O3 129.9(3) . . ?
O4 Cd1 O7 84.3(3) 6_576 . ?
N2 Cd1 O7 138.1(3) . . ?
O8 Cd1 O7 92.5(4) . . ?
O2 Cd1 O7 129.2(3) . . ?
O6 Cd1 O7 54.0(3) . . ?
O3 Cd1 O7 76.0(2) . . ?
O4 Cd1 C13 91.9(3) 6_576 . ?
N2 Cd1 C13 118.7(4) . . ?
O8 Cd1 C13 88.8(4) . . ?
O2 Cd1 C13 26.0(3) . . ?
O6 Cd1 C13 157.2(4) . . ?
O3 Cd1 C13 27.2(3) . . ?
O7 Cd1 C13 103.2(3) . . ?
O4 Cd1 C21 82.6(3) 6_576 . ?
N2 Cd1 C21 111.3(4) . . ?
O8 Cd1 C21 94.5(4) . . ?
O2 Cd1 C21 155.9(4) . . ?
O6 Cd1 C21 27.3(3) . . ?
O3 Cd1 C21 102.9(3) . . ?
O7 Cd1 C21 26.9(3) . . ?
C13 Cd1 C21 130.1(4) . . ?
O5 Cd2 O5 108.9(5) 6_576 5_575 ?
O5 Cd2 O7 86.1(3) 6_576 . ?
O5 Cd2 O7 162.3(3) 5_575 . ?
O5 Cd2 O7 162.3(3) 6_576 2 ?
O5 Cd2 O7 86.1(3) 5_575 2 ?
O7 Cd2 O7 80.8(4) . 2 ?
O5 Cd2 O3 92.0(3) 6_576 . ?
O5 Cd2 O3 89.1(3) 5_575 . ?
O7 Cd2 O3 81.0(3) . . ?
O7 Cd2 O3 97.6(3) 2 . ?
O5 Cd2 O3 89.1(3) 6_576 2 ?
O5 Cd2 O3 92.0(3) 5_575 2 ?
O7 Cd2 O3 97.6(3) . 2 ?
O7 Cd2 O3 81.0(3) 2 2 ?
O3 Cd2 O3 178.1(4) . 2 ?
C1 O1 C1 121.6(15) 2_656 . ?
C13 O2 Cd1 96.3(7) . . ?
C13 O3 Cd2 155.6(7) . . ?
C13 O3 Cd1 88.8(7) . . ?
Cd2 O3 Cd1 95.4(2) . . ?
C18 O4 Cd1 132.5(8) . 6_575 ?
C18 O5 Cd2 134.8(8) . 5_575 ?
C21 O6 Cd1 92.7(7) . . ?
C21 O7 Cd2 152.4(7) . . ?
C21 O7 Cd1 88.9(8) . . ?
Cd2 O7 Cd1 98.2(3) . . ?
C25 O8 Cd1 131.9(12) . . ?
C7 N1 C4 123.6(14) . . ?
C11 N2 C10 114.7(13) . . ?
C11 N2 Cd1 126.1(9) . . ?
C10 N2 Cd1 119.0(10) . . ?
C25 N3 C26 123.4(17) . . ?
C25 N3 C27 126.3(17) . . ?
C26 N3 C27 110.3(14) . . ?
C28 N4 C29 111(3) . . ?
C28 N4 H4 124.5 . . ?
C29 N4 H4 124.5 . . ?
C6 C1 C2 119.7(14) . . ?
C6 C1 O1 115.0(12) . . ?
C2 C1 O1 124.9(13) . . ?
C3 C2 C1 118.8(13) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 122.9(12) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 N1 116.9(14) . . ?
C5 C4 C3 116.7(13) . . ?
N1 C4 C3 126.3(13) . . ?
C4 C5 C6 121.2(14) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.5(14) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C8 123.0(15) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C12 116.2(16) . . ?
C9 C8 C7 121.0(15) . . ?
C12 C8 C7 122.9(15) . . ?
C8 C9 C10 119.9(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 125.1(15) . . ?
N2 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
N2 C11 C12 123.7(14) . . ?
N2 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C8 C12 C11 120.1(15) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O2 C13 O3 121.6(10) . . ?
O2 C13 C14 118.6(10) . . ?
O3 C13 C14 119.7(11) . . ?
O2 C13 Cd1 57.7(5) . . ?
O3 C13 Cd1 64.0(6) . . ?
C14 C13 Cd1 175.8(9) . . ?
C15 C14 C20 118.0(10) . . ?
C15 C14 C13 121.5(11) . . ?
C20 C14 C13 120.5(11) . . ?
C14 C15 C16 119.8(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 123.0(11) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C19 116.8(10) . . ?
C16 C17 C18 122.4(11) . . ?
C19 C17 C18 120.8(11) . . ?
O5 C18 O4 127.6(11) . . ?
O5 C18 C17 116.1(10) . . ?
O4 C18 C17 116.3(11) . . ?
C20 C19 C17 122.0(12) . . ?
C20 C19 H19 119.0 . . ?
C17 C19 H19 119.0 . . ?
C19 C20 C14 120.3(11) . . ?
C19 C20 H20 119.8 . . ?
C14 C20 H20 119.8 . . ?
O7 C21 O6 123.2(11) . . ?
O7 C21 C22 120.8(13) . . ?
O6 C21 C22 115.9(11) . . ?
O7 C21 Cd1 64.1(6) . . ?
O6 C21 Cd1 60.0(6) . . ?
C22 C21 Cd1 167.5(9) . . ?
C23 C22 C24 116.9(10) . . ?
C23 C22 C21 121.1(12) . . ?
C24 C22 C21 122.0(12) . . ?
C24 C23 C22 121.8(12) 5_566 . ?
C24 C23 H23 119.1 5_566 . ?
C22 C23 H23 119.1 . . ?
C23 C24 C22 121.3(12) 5_566 . ?
C23 C24 H24 119.3 5_566 . ?
C22 C24 H24 119.3 . . ?
O8 C25 N3 125.3(19) . . ?
O8 C25 H25 117.4 . . ?
N3 C25 H25 117.4 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C1 C6 153.5(12) 2_656 . . . ?
C1 O1 C1 C2 -33.6(10) 2_656 . . . ?
C6 C1 C2 C3 -0.6(19) . . . . ?
O1 C1 C2 C3 -173.2(11) . . . . ?
C1 C2 C3 C4 -0.1(19) . . . . ?
C7 N1 C4 C5 174.7(13) . . . . ?
C7 N1 C4 C3 -8(2) . . . . ?
C2 C3 C4 C5 -0.6(19) . . . . ?
C2 C3 C4 N1 -177.9(13) . . . . ?
N1 C4 C5 C6 179.5(12) . . . . ?
C3 C4 C5 C6 1.9(19) . . . . ?
C2 C1 C6 C5 2.0(19) . . . . ?
O1 C1 C6 C5 175.3(11) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 N1 C7 C8 174.4(14) . . . . ?
N1 C7 C8 C9 -17(3) . . . . ?
N1 C7 C8 C12 164.3(17) . . . . ?
C12 C8 C9 C10 0(3) . . . . ?
C7 C8 C9 C10 -179.4(18) . . . . ?
C11 N2 C10 C9 8(3) . . . . ?
Cd1 N2 C10 C9 -169.2(17) . . . . ?
C8 C9 C10 N2 -5(3) . . . . ?
C10 N2 C11 C12 -5(2) . . . . ?
Cd1 N2 C11 C12 171.2(12) . . . . ?
C9 C8 C12 C11 2(3) . . . . ?
C7 C8 C12 C11 -178.7(16) . . . . ?
N2 C11 C12 C8 1(3) . . . . ?
Cd1 O2 C13 O3 0.7(11) . . . . ?
Cd1 O2 C13 C14 177.8(8) . . . . ?
Cd2 O3 C13 O2 100(2) . . . . ?
Cd1 O3 C13 O2 -0.7(10) . . . . ?
Cd2 O3 C13 C14 -77(2) . . . . ?
Cd1 O3 C13 C14 -177.7(8) . . . . ?
Cd2 O3 C13 Cd1 100.4(17) . . . . ?
O2 C13 C14 C15 -15.0(16) . . . . ?
O3 C13 C14 C15 162.1(10) . . . . ?
O2 C13 C14 C20 166.5(11) . . . . ?
O3 C13 C14 C20 -16.4(15) . . . . ?
C20 C14 C15 C16 0.1(17) . . . . ?
C13 C14 C15 C16 -178.5(10) . . . . ?
C14 C15 C16 C17 1.2(18) . . . . ?
C15 C16 C17 C19 -2.6(17) . . . . ?
C15 C16 C17 C18 175.4(11) . . . . ?
Cd2 O5 C18 O4 -2.6(19) 5_575 . . . ?
Cd2 O5 C18 C17 175.5(7) 5_575 . . . ?
Cd1 O4 C18 O5 3.7(18) 6_575 . . . ?
Cd1 O4 C18 C17 -174.4(7) 6_575 . . . ?
C16 C17 C18 O5 -175.1(11) . . . . ?
C19 C17 C18 O5 2.8(15) . . . . ?
C16 C17 C18 O4 3.2(15) . . . . ?
C19 C17 C18 O4 -178.9(10) . . . . ?
C16 C17 C19 C20 2.8(17) . . . . ?
C18 C17 C19 C20 -175.2(11) . . . . ?
C17 C19 C20 C14 -1.7(18) . . . . ?
C15 C14 C20 C19 0.2(17) . . . . ?
C13 C14 C20 C19 178.8(10) . . . . ?
Cd2 O7 C21 O6 -116.8(17) . . . . ?
Cd1 O7 C21 O6 -10.9(12) . . . . ?
Cd2 O7 C21 C22 61(2) . . . . ?
Cd1 O7 C21 C22 167.0(11) . . . . ?
Cd2 O7 C21 Cd1 -105.9(18) . . . . ?
Cd1 O6 C21 O7 11.3(13) . . . . ?
Cd1 O6 C21 C22 -166.7(9) . . . . ?
O7 C21 C22 C23 -16.2(19) . . . . ?
O6 C21 C22 C23 161.8(13) . . . . ?
Cd1 C21 C22 C23 94(5) . . . . ?
O7 C21 C22 C24 162.9(12) . . . . ?
O6 C21 C22 C24 -19.1(19) . . . . ?
Cd1 C21 C22 C24 -87(5) . . . . ?
C24 C22 C23 C24 2(2) . . . 5_566 ?
C21 C22 C23 C24 -178.5(13) . . . 5_566 ?
C23 C22 C24 C23 -2(2) . . . 5_566 ?
C21 C22 C24 C23 178.5(13) . . . 5_566 ?
Cd1 O8 C25 N3 180.0(11) . . . . ?
C26 N3 C25 O8 7(3) . . . . ?
C27 N3 C25 O8 -172.7(17) . . . . ?

_refine_diff_density_max         1.274
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.140

