# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_C:\Users\John\Desktop\AQF-31~2\170520B
_database_code_depnum_ccdc_archive 'CCDC 1821252'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-09-04 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         ?
_chemical_formula_sum            'C40 H43 Cd N5 O12'
_chemical_formula_weight         898.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   13.8223(11)
_cell_length_b                   25.3271(17)
_cell_length_c                   11.6674(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4084.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3853
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      21.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25755
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9943
_reflns_number_gt                5755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.926
_reflns_Friedel_fraction_full    0.978

_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0503P)²+1.0014P] 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_abs_structure_details 
; 
 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9943
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 -0.11525(5) 0.95499(3) 0.04546(5) 0.02767(17) Uani 1 1 d . . . . .
O1 O -0.0055(4) 0.8864(2) 0.0506(6) 0.0358(14) Uani 1 1 d . . . . .
O2 O 0.0877(4) 0.9562(2) 0.0497(6) 0.0453(15) Uani 1 1 d . . . . .
O3 O 0.4483(5) 0.8223(3) 0.3450(7) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.7802(5) 0.5977(3) 0.2674(7) 0.057(2) Uani 1 1 d . . . . .
O5 O 1.2106(4) 0.5336(3) -0.0239(6) 0.0431(18) Uani 1 1 d . . . . .
O6 O 1.2717(4) 0.6130(3) -0.0238(7) 0.050(2) Uani 1 1 d . . . . .
O7 O 0.7801(9) 0.8106(5) 0.3834(11) 0.107(4) Uani 1 1 d . . . . .
O8 O 0.8780(6) 0.7787(3) 0.1991(8) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.842036 0.799344 0.237638 0.100 Uiso 1 1 d R U . . .
H8B H 0.884596 0.795144 0.135988 0.100 Uiso 1 1 d R U . . .
O9 O 1.1488(6) 0.4239(4) 0.6127(8) 0.086(3) Uani 1 1 d . . . . .
H9A H 1.141597 0.448107 0.562838 0.104 Uiso 1 1 d R U . . .
H9B H 1.105257 0.400267 0.611948 0.104 Uiso 1 1 d R U . . .
O10 O 1.0848(6) 0.4682(4) 0.4094(8) 0.103(4) Uani 1 1 d . . . . .
H10A H 1.080906 0.501816 0.420780 0.123 Uiso 1 1 d R U . . .
H10B H 1.127156 0.456506 0.363130 0.123 Uiso 1 1 d R U . . .
O11 O 1.0936(7) 0.4890(4) 0.7925(9) 0.114(4) Uani 1 1 d . . . . .
H11B H 1.110859 0.471543 0.733633 0.137 Uiso 1 1 d R U . . .
H11A H 1.132759 0.507993 0.830523 0.137 Uiso 1 1 d R U . . .
O12 O 0.3839(7) 0.6904(3) 0.0509(8) 0.095(3) Uiso 1 1 d . . . . .
H12B H 0.430872 0.673651 0.021074 0.114 Uiso 1 1 d R U . . .
H12A H 0.335882 0.669691 0.044514 0.114 Uiso 1 1 d R U . . .
N1 N 0.3887(6) 0.7767(3) 0.1945(7) 0.046(2) Uani 1 1 d . . . . .
H1A H 0.385751 0.746328 0.149348 0.055 Uiso 1 1 d R U . . .
N2 N 0.8604(5) 0.6678(3) 0.1895(7) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.865541 0.703436 0.194239 0.050 Uiso 1 1 d R U . . .
N3 N -0.1136(6) 0.9581(3) 0.2426(5) 0.0332(16) Uani 1 1 d . . . . .
N4 N -0.1067(6) 0.9586(3) 0.8467(6) 0.0333(17) Uani 1 1 d . . . . .
N38 N 0.6949(11) 0.8496(6) 0.5168(16) 0.111(5) Uani 1 1 d . . . . .
C1 C 0.0761(6) 0.9078(3) 0.0619(7) 0.0259(19) Uani 1 1 d . . . . .
C2 C 0.1591(6) 0.8738(3) 0.0959(7) 0.0259(19) Uani 1 1 d . . . . .
C3 C 0.2507(6) 0.8938(4) 0.1001(8) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.261760 0.928836 0.080091 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3279(6) 0.8618(4) 0.1344(9) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.390141 0.875653 0.137356 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7185(14) 0.8431(8) 0.4122(19) 0.100(6) Uani 1 1 d . . . . .
C6 C 0.2186(7) 0.7900(4) 0.1589(9) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.206862 0.755012 0.178911 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1436(6) 0.8216(4) 0.1247(8) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.081435 0.807773 0.120867 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4545(7) 0.7851(4) 0.2786(10) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.5384(6) 0.7473(4) 0.2761(8) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.5852(7) 0.7407(4) 0.1735(9) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.562359 0.757736 0.108212 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6674(7) 0.7083(5) 0.1666(9) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.700493 0.705509 0.097499 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6992(6) 0.6811(4) 0.2591(8) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.6526(6) 0.6866(4) 0.3669(8) 0.030(2) Uani 1 1 d . . . . .
C14 C 0.6834(7) 0.6594(4) 0.4660(9) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.735304 0.636180 0.461241 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6388(7) 0.6666(4) 0.5669(9) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.660393 0.648286 0.631105 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5603(7) 0.7012(5) 0.5769(9) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.530936 0.706359 0.647722 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5269(7) 0.7274(4) 0.4826(8) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.473772 0.749774 0.489381 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5712(6) 0.7211(4) 0.3771(8) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.7839(6) 0.6444(4) 0.2412(8) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.9429(6) 0.6434(4) 0.1446(9) 0.037(2) Uani 1 1 d . . . . .
C21 C 1.0188(8) 0.6765(4) 0.1145(10) 0.054(3) Uani 1 1 d . . . . .
H21 H 1.013422 0.712661 0.126456 0.065 Uiso 1 1 calc R U . . .
C22 C 1.1028(7) 0.6559(4) 0.0668(9) 0.054(3) Uani 1 1 d . . . . .
H22 H 1.153890 0.678379 0.049065 0.065 Uiso 1 1 calc R U . . .
C23 C 1.1111(6) 0.6039(3) 0.0458(8) 0.0373(19) Uani 1 1 d . . . . .
C24 C 1.0362(7) 0.5711(4) 0.0734(11) 0.056(3) Uani 1 1 d . . . . .
H24 H 1.041747 0.535134 0.058724 0.067 Uiso 1 1 calc R U . . .
C25 C 0.9524(7) 0.5903(4) 0.1229(11) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.902314 0.567323 0.141359 0.065 Uiso 1 1 calc R U . . .
C26 C 1.2013(7) 0.5822(4) -0.0049(8) 0.038(2) Uani 1 1 d . . . . .
C27 C -0.0832(7) 0.9166(4) 0.3017(8) 0.038(3) Uani 1 1 d . . . . .
H27 H -0.061286 0.887100 0.261886 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0828(7) 0.9155(4) 0.4199(7) 0.036(3) Uani 1 1 d . . . . .
H28 H -0.061147 0.885442 0.457914 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1141(6) 0.9582(4) 0.4817(6) 0.0288(18) Uani 1 1 d . . . . .
C30 C -0.1454(7) 1.0008(4) 0.4206(8) 0.043(3) Uani 1 1 d . . . . .
H30 H -0.166994 1.030812 0.458642 0.052 Uiso 1 1 calc R U . . .
C31 C -0.1451(7) 0.9994(4) 0.3020(8) 0.040(3) Uani 1 1 d . . . . .
H31 H -0.167947 1.028615 0.262144 0.048 Uiso 1 1 calc R U . . .
C32 C -0.1108(6) 0.9575(4) 0.6100(6) 0.0293(18) Uani 1 1 d . . . . .
C33 C -0.0449(7) 0.9284(4) 0.6692(8) 0.041(3) Uani 1 1 d . . . . .
H33 H -0.000332 0.907341 0.630539 0.049 Uiso 1 1 calc R U . . .
C34 C -0.0451(7) 0.9305(4) 0.7884(8) 0.045(3) Uani 1 1 d . . . . .
H34 H 0.000805 0.910933 0.828218 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1698(8) 0.9872(4) 0.7914(8) 0.046(3) Uani 1 1 d . . . . .
H35 H -0.212974 1.007791 0.833112 0.056 Uiso 1 1 calc R U . . .
C36 C -0.1748(7) 0.9880(4) 0.6716(8) 0.042(3) Uani 1 1 d . . . . .
H36 H -0.220541 1.008776 0.634260 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6179(13) 0.8837(6) 0.5559(18) 0.145(8) Uani 1 1 d . . . . .
H37A H 0.602924 0.909034 0.497282 0.218 Uiso 1 1 calc R U . . .
H37B H 0.638128 0.901851 0.624053 0.218 Uiso 1 1 calc R U . . .
H37C H 0.561480 0.862944 0.572333 0.218 Uiso 1 1 calc R U . . .
C38 C 0.3117(7) 0.8098(4) 0.1638(8) 0.036(2) Uani 1 1 d . . . . .
C39 C 0.6678(12) 0.8774(8) 0.3214(17) 0.134(8) Uani 1 1 d . . . . .
H39A H 0.708023 0.880005 0.254638 0.201 Uiso 1 1 calc R U . . .
H39B H 0.656576 0.912064 0.352083 0.201 Uiso 1 1 calc R U . . .
H39C H 0.607058 0.861595 0.300999 0.201 Uiso 1 1 calc R U . . .
C40 C 0.7438(13) 0.8135(8) 0.6014(18) 0.145(8) Uani 1 1 d . . . . .
H40A H 0.784999 0.789308 0.561214 0.217 Uiso 1 1 calc R U . . .
H40B H 0.695656 0.794154 0.643312 0.217 Uiso 1 1 calc R U . . .
H40C H 0.781775 0.834142 0.653772 0.217 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 O2 2.283(6) 2_575 ?
Cd1 N3 2.301(6) . ?
Cd1 O1 2.306(6) . ?
Cd1 N4 2.324(7) 1_554 ?
Cd1 O6 2.340(6) 3_365 ?
Cd1 O5 2.437(6) 3_365 ?
Cd1 C26 2.746(10) 3_365 ?
O1 C1 1.259(10) . ?
O2 C1 1.243(9) . ?
O3 C8 1.221(12) . ?
O4 C19 1.221(11) . ?
O5 C26 1.257(11) . ?
O6 C26 1.267(11) . ?
O7 C5 1.23(2) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8499 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8499 . ?
O10 H10A 0.8639 . ?
O10 H10B 0.8499 . ?
O11 H11B 0.8500 . ?
O11 H11A 0.8500 . ?
O12 H12B 0.8500 . ?
O12 H12A 0.8500 . ?
N1 C8 1.355(12) . ?
N1 C38 1.401(11) . ?
N1 H1A 0.9330 . ?
N2 C19 1.354(11) . ?
N2 C20 1.399(11) . ?
N2 H2A 0.9072 . ?
N3 C31 1.326(11) . ?
N3 C27 1.327(11) . ?
N4 C34 1.302(12) . ?
N4 C35 1.303(11) . ?
N38 C5 1.27(2) . ?
N38 C37 1.445(19) . ?
N38 C40 1.51(2) . ?
C1 C2 1.487(11) . ?
C2 C3 1.365(12) . ?
C2 C7 1.380(12) . ?
C3 C4 1.398(13) . ?
C3 H3 0.9300 . ?
C4 C38 1.381(13) . ?
C4 H4 0.9300 . ?
C5 C39 1.54(2) . ?
C6 C7 1.370(12) . ?
C6 C38 1.382(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.504(13) . ?
C9 C10 1.371(13) . ?
C9 C18 1.427(12) . ?
C10 C11 1.404(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.420(12) . ?
C12 C19 1.510(13) . ?
C13 C14 1.411(12) . ?
C13 C18 1.430(12) . ?
C14 C15 1.341(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(13) . ?
C17 H17 0.9300 . ?
C20 C25 1.374(13) . ?
C20 C21 1.388(13) . ?
C21 C22 1.389(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.345(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(13) . ?
C23 C26 1.485(12) . ?
C24 C25 1.384(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.379(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(12) . ?
C29 C32 1.498(8) . ?
C30 C31 1.385(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.361(12) . ?
C32 C36 1.377(12) . ?
C33 C34 1.392(13) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.400(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O2 Cd1 N3 86.7(3) 2_575 . ?
O2 Cd1 O1 129.2(2) 2_575 . ?
N3 Cd1 O1 89.6(3) . . ?
O2 Cd1 N4 88.5(3) 2_575 1_554 ?
N3 Cd1 N4 174.5(3) . 1_554 ?
O1 Cd1 N4 91.3(3) . 1_554 ?
O2 Cd1 O6 147.1(2) 2_575 3_365 ?
N3 Cd1 O6 98.1(3) . 3_365 ?
O1 Cd1 O6 83.5(2) . 3_365 ?
N4 Cd1 O6 87.4(3) 1_554 3_365 ?
O2 Cd1 O5 92.9(2) 2_575 3_365 ?
N3 Cd1 O5 96.2(3) . 3_365 ?
O1 Cd1 O5 137.8(2) . 3_365 ?
N4 Cd1 O5 86.7(3) 1_554 3_365 ?
O6 Cd1 O5 54.3(2) 3_365 3_365 ?
O2 Cd1 C26 119.7(3) 2_575 3_365 ?
N3 Cd1 C26 101.2(3) . 3_365 ?
O1 Cd1 C26 110.7(3) . 3_365 ?
N4 Cd1 C26 83.6(3) 1_554 3_365 ?
O6 Cd1 C26 27.4(3) 3_365 3_365 ?
O5 Cd1 C26 27.2(2) 3_365 3_365 ?
C1 O1 Cd1 105.6(5) . . ?
C1 O2 Cd1 174.3(6) . 2_575 ?
C26 O5 Cd1 90.2(6) . 3_665 ?
C26 O6 Cd1 94.5(6) . 3_665 ?
H8A O8 H8B 102.8 . . ?
H9A O9 H9B 114.7 . . ?
H10A O10 H10B 118.9 . . ?
H11B O11 H11A 122.5 . . ?
H12B O12 H12A 104.6 . . ?
C8 N1 C38 126.9(8) . . ?
C8 N1 H1A 124.6 . . ?
C38 N1 H1A 108.4 . . ?
C19 N2 C20 127.6(8) . . ?
C19 N2 H2A 118.1 . . ?
C20 N2 H2A 113.5 . . ?
C31 N3 C27 117.2(8) . . ?
C31 N3 Cd1 123.1(6) . . ?
C27 N3 Cd1 119.7(6) . . ?
C34 N4 C35 118.8(8) . . ?
C34 N4 Cd1 122.2(6) . 1_556 ?
C35 N4 Cd1 118.8(6) . 1_556 ?
C5 N38 C37 125(2) . . ?
C5 N38 C40 115.8(19) . . ?
C37 N38 C40 119.1(17) . . ?
O2 C1 O1 121.8(7) . . ?
O2 C1 C2 120.1(8) . . ?
O1 C1 C2 118.0(7) . . ?
C3 C2 C7 119.3(8) . . ?
C3 C2 C1 120.6(8) . . ?
C7 C2 C1 120.0(8) . . ?
C2 C3 C4 120.2(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C38 C4 C3 120.1(8) . . ?
C38 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O7 C5 N38 122(2) . . ?
O7 C5 C39 120(2) . . ?
N38 C5 C39 118(2) . . ?
C7 C6 C38 120.3(9) . . ?
C7 C6 H6 119.9 . . ?
C38 C6 H6 119.9 . . ?
C6 C7 C2 121.0(8) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 N1 122.3(9) . . ?
O3 C8 C9 123.8(9) . . ?
N1 C8 C9 113.8(9) . . ?
C10 C9 C18 120.9(8) . . ?
C10 C9 C8 117.3(9) . . ?
C18 C9 C8 121.7(9) . . ?
C9 C10 C11 120.2(9) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.6(9) . . ?
C11 C12 C19 117.1(9) . . ?
C13 C12 C19 122.3(8) . . ?
C14 C13 C12 122.8(8) . . ?
C14 C13 C18 117.9(8) . . ?
C12 C13 C18 119.4(8) . . ?
C15 C14 C13 121.0(9) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.9(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.0(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.7(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C9 122.6(8) . . ?
C17 C18 C13 119.6(9) . . ?
C9 C18 C13 117.8(8) . . ?
O4 C19 N2 124.6(9) . . ?
O4 C19 C12 121.9(9) . . ?
N2 C19 C12 113.4(9) . . ?
C25 C20 C21 118.2(9) . . ?
C25 C20 N2 125.4(9) . . ?
C21 C20 N2 116.4(9) . . ?
C20 C21 C22 120.5(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.8(10) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.2(9) . . ?
C22 C23 C26 120.4(9) . . ?
C24 C23 C26 120.3(9) . . ?
C23 C24 C25 121.3(10) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 120.1(10) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
O5 C26 O6 119.6(9) . . ?
O5 C26 C23 121.2(9) . . ?
O6 C26 C23 119.1(9) . . ?
O5 C26 Cd1 62.5(5) . 3_665 ?
O6 C26 Cd1 58.1(5) . 3_665 ?
C23 C26 Cd1 166.1(7) . 3_665 ?
N3 C27 C28 122.5(9) . . ?
N3 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 120.6(9) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 116.7(8) . . ?
C30 C29 C32 122.8(9) . . ?
C28 C29 C32 120.5(8) . . ?
C29 C30 C31 120.1(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 122.9(9) . . ?
N3 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C33 C32 C36 118.1(8) . . ?
C33 C32 C29 122.2(8) . . ?
C36 C32 C29 119.7(9) . . ?
C32 C33 C34 118.9(8) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N4 C34 C33 123.1(9) . . ?
N4 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N4 C35 C36 122.4(9) . . ?
N4 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C32 C36 C35 118.7(8) . . ?
C32 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N38 C37 H37A 109.5 . . ?
N38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C38 C6 119.1(9) . . ?
C4 C38 N1 120.8(9) . . ?
C6 C38 N1 120.1(9) . . ?
C5 C39 H39A 109.5 . . ?
C5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N38 C40 H40A 109.5 . . ?
N38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.119

