# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1501360'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-12 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         'Cd5 H10 O20 P4'
_chemical_formula_sum            'Cd5 H10 O20 P4'
_chemical_formula_weight         1015.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   17.9439(13)
_cell_length_b                   9.4204(7)
_cell_length_c                   9.7121(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.5280(10)
_cell_angle_gamma                90
_cell_volume                     1631.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1691
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.137
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.915
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.338
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3246
_exptl_absorpt_correction_T_max  0.3385
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5829
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1522
_reflns_number_gt                1385
_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-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)+(0.0225P)²+4.2024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1522
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.17779(2) 0.58894(3) 0.81609(3) 0.01210(10) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 1.10417(5) 0.750000 0.01057(11) Uani 1 2 d S T P . .
Cd3 Cd 0.17667(2) 0.97198(3) 0.86883(3) 0.01088(10) Uani 1 1 d . . . . .
O1 O 0.15261(17) 0.7299(3) 0.6263(3) 0.0142(7) Uani 1 1 d . . . . .
O2 O 0.01287(19) 0.7192(4) 0.5803(3) 0.0212(8) Uani 1 1 d . . . . .
H2 H -0.022302 0.746365 0.502838 0.032 Uiso 1 1 d R U . . .
O3 O 0.08362(17) 0.8921(3) 0.4482(3) 0.0142(7) Uani 1 1 d . . . . .
O4 O 0.07816(17) 0.9269(3) 0.7050(3) 0.0141(7) Uani 1 1 d . . . . .
O5 O 0.29909(17) 0.9015(3) 0.8307(3) 0.0117(6) Uani 1 1 d . . . . .
O6 O 0.33764(18) 0.7378(3) 1.0286(3) 0.0131(7) Uani 1 1 d . . . . .
O7 O 0.42204(17) 0.7679(3) 0.8406(3) 0.0133(6) Uani 1 1 d . . . . .
O8 O 0.29820(17) 0.6379(3) 0.7920(3) 0.0140(7) Uani 1 1 d . . . . .
O9 O 0.23725(17) 0.4115(3) 0.9671(3) 0.0133(7) Uani 1 1 d . . . . .
H9A H 0.200116 0.361153 1.013580 0.016 Uiso 1 1 d R U . . .
H9B H 0.263176 0.343533 0.914600 0.016 Uiso 1 1 d R U . . .
O10 O 0.0712(2) 0.4811(4) 0.8491(4) 0.0288(8) Uani 1 1 d . . . . .
H10A H 0.065159 0.397807 0.791984 0.043 Uiso 1 1 d R U . . .
H10B H 0.029329 0.526327 0.858535 0.043 Uiso 1 1 d R U . . .
P1 P 0.08288(6) 0.82130(11) 0.58905(10) 0.0089(2) Uani 1 1 d . . . . .
P2 P 0.33941(6) 0.76129(11) 0.87105(10) 0.0078(2) 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
Cd1 O10 2.221(3) . ?
Cd1 O8 2.247(3) . ?
Cd1 O6 2.261(3) 7_567 ?
Cd1 O1 2.274(3) . ?
Cd1 O5 2.336(3) 4_546 ?
Cd1 O9 2.393(3) . ?
Cd2 O4 2.255(3) . ?
Cd2 O4 2.255(3) 2_556 ?
Cd2 O3 2.303(3) 6_576 ?
Cd2 O3 2.303(3) 5_576 ?
Cd2 O7 2.322(3) 4_556 ?
Cd2 O7 2.322(3) 3_455 ?
Cd2 Cd3 3.4787(4) 2_556 ?
Cd3 O6 2.241(3) 7_567 ?
Cd3 O4 2.280(3) . ?
Cd3 O8 2.291(3) 4_556 ?
Cd3 O3 2.305(3) 6_576 ?
Cd3 O9 2.360(3) 7_567 ?
Cd3 O5 2.364(3) . ?
O1 P1 1.528(3) . ?
O2 P1 1.577(3) . ?
O2 H2 0.9600 . ?
O3 P1 1.523(3) . ?
O4 P1 1.512(3) . ?
O5 P2 1.535(3) . ?
O6 P2 1.550(3) . ?
O7 P2 1.546(3) . ?
O8 P2 1.535(3) . ?
O9 H9A 0.9701 . ?
O9 H9B 0.9700 . ?
O10 H10A 0.9600 . ?
O10 H10B 0.8770 . ?

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
O10 Cd1 O8 164.34(12) . . ?
O10 Cd1 O6 93.50(12) . 7_567 ?
O8 Cd1 O6 96.50(11) . 7_567 ?
O10 Cd1 O1 106.79(13) . . ?
O8 Cd1 O1 84.30(11) . . ?
O6 Cd1 O1 95.23(10) 7_567 . ?
O10 Cd1 O5 87.59(12) . 4_546 ?
O8 Cd1 O5 81.50(10) . 4_546 ?
O6 Cd1 O5 175.29(11) 7_567 4_546 ?
O1 Cd1 O5 88.83(10) . 4_546 ?
O10 Cd1 O9 85.61(12) . . ?
O8 Cd1 O9 80.80(11) . . ?
O6 Cd1 O9 100.08(10) 7_567 . ?
O1 Cd1 O9 159.70(10) . . ?
O5 Cd1 O9 75.42(10) 4_546 . ?
O4 Cd2 O4 84.46(16) . 2_556 ?
O4 Cd2 O3 79.22(10) . 6_576 ?
O4 Cd2 O3 102.10(11) 2_556 6_576 ?
O4 Cd2 O3 102.10(11) . 5_576 ?
O4 Cd2 O3 79.22(10) 2_556 5_576 ?
O3 Cd2 O3 178.26(15) 6_576 5_576 ?
O4 Cd2 O7 90.21(11) . 4_556 ?
O4 Cd2 O7 168.57(10) 2_556 4_556 ?
O3 Cd2 O7 86.76(11) 6_576 4_556 ?
O3 Cd2 O7 92.08(10) 5_576 4_556 ?
O4 Cd2 O7 168.57(10) . 3_455 ?
O4 Cd2 O7 90.21(11) 2_556 3_455 ?
O3 Cd2 O7 92.08(10) 6_576 3_455 ?
O3 Cd2 O7 86.76(11) 5_576 3_455 ?
O7 Cd2 O7 96.74(14) 4_556 3_455 ?
O4 Cd2 Cd3 103.53(8) . 2_556 ?
O4 Cd2 Cd3 40.18(7) 2_556 2_556 ?
O3 Cd2 Cd3 139.95(8) 6_576 2_556 ?
O3 Cd2 Cd3 41.01(7) 5_576 2_556 ?
O7 Cd2 Cd3 132.66(7) 4_556 2_556 ?
O7 Cd2 Cd3 78.35(8) 3_455 2_556 ?
O6 Cd3 O4 91.55(11) 7_567 . ?
O6 Cd3 O8 161.14(10) 7_567 4_556 ?
O4 Cd3 O8 81.26(11) . 4_556 ?
O6 Cd3 O3 102.54(11) 7_567 6_576 ?
O4 Cd3 O3 78.65(10) . 6_576 ?
O8 Cd3 O3 93.17(11) 4_556 6_576 ?
O6 Cd3 O9 102.08(10) 7_567 7_567 ?
O4 Cd3 O9 162.53(11) . 7_567 ?
O8 Cd3 O9 88.78(10) 4_556 7_567 ?
O3 Cd3 O9 87.67(11) 6_576 7_567 ?
O6 Cd3 O5 88.71(10) 7_567 . ?
O4 Cd3 O5 119.91(10) . . ?
O8 Cd3 O5 79.99(10) 4_556 . ?
O3 Cd3 O5 158.39(11) 6_576 . ?
O9 Cd3 O5 71.82(10) 7_567 . ?
P1 O1 Cd1 127.07(17) . . ?
P1 O2 H2 109.2 . . ?
P1 O3 Cd2 133.32(18) . 5_576 ?
P1 O3 Cd3 128.62(17) . 6_575 ?
Cd2 O3 Cd3 98.04(11) 5_576 6_575 ?
P1 O4 Cd2 136.08(18) . . ?
P1 O4 Cd3 122.52(17) . . ?
Cd2 O4 Cd3 100.17(11) . . ?
P2 O5 Cd1 134.03(17) . 4_556 ?
P2 O5 Cd3 128.37(16) . . ?
Cd1 O5 Cd3 96.67(10) 4_556 . ?
P2 O6 Cd3 125.52(17) . 7_567 ?
P2 O6 Cd1 124.99(17) . 7_567 ?
Cd3 O6 Cd1 108.13(11) 7_567 7_567 ?
P2 O7 Cd2 132.69(17) . 3_545 ?
P2 O8 Cd1 121.17(16) . . ?
P2 O8 Cd3 137.43(17) . 4_546 ?
Cd1 O8 Cd3 101.36(11) . 4_546 ?
Cd3 O9 Cd1 107.52(11) 7_567 . ?
Cd3 O9 H9A 110.2 7_567 . ?
Cd1 O9 H9A 110.2 . . ?
Cd3 O9 H9B 110.2 7_567 . ?
Cd1 O9 H9B 110.2 . . ?
H9A O9 H9B 108.5 . . ?
Cd1 O10 H10A 109.4 . . ?
Cd1 O10 H10B 123.7 . . ?
H10A O10 H10B 114.6 . . ?
O4 P1 O3 112.80(18) . . ?
O4 P1 O1 107.95(17) . . ?
O3 P1 O1 111.66(17) . . ?
O4 P1 O2 109.26(18) . . ?
O3 P1 O2 107.87(17) . . ?
O1 P1 O2 107.14(19) . . ?
O5 P2 O8 109.71(18) . . ?
O5 P2 O7 110.54(17) . . ?
O8 P2 O7 110.67(16) . . ?
O5 P2 O6 108.25(16) . . ?
O8 P2 O6 108.82(17) . . ?
O7 P2 O6 108.79(17) . . ?

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
Cd2 O4 P1 O3 55.7(3) . . . . ?
Cd3 O4 P1 O3 -108.9(2) . . . . ?
Cd2 O4 P1 O1 179.6(2) . . . . ?
Cd3 O4 P1 O1 15.0(2) . . . . ?
Cd2 O4 P1 O2 -64.2(3) . . . . ?
Cd3 O4 P1 O2 131.14(19) . . . . ?
Cd2 O3 P1 O4 -112.8(2) 5_576 . . . ?
Cd3 O3 P1 O4 69.3(3) 6_575 . . . ?
Cd2 O3 P1 O1 125.4(2) 5_576 . . . ?
Cd3 O3 P1 O1 -52.4(3) 6_575 . . . ?
Cd2 O3 P1 O2 7.9(3) 5_576 . . . ?
Cd3 O3 P1 O2 -169.9(2) 6_575 . . . ?
Cd1 O1 P1 O4 59.8(3) . . . . ?
Cd1 O1 P1 O3 -175.70(19) . . . . ?
Cd1 O1 P1 O2 -57.8(2) . . . . ?
Cd1 O5 P2 O8 -102.1(2) 4_556 . . . ?
Cd3 O5 P2 O8 64.2(2) . . . . ?
Cd1 O5 P2 O7 20.2(3) 4_556 . . . ?
Cd3 O5 P2 O7 -173.52(18) . . . . ?
Cd1 O5 P2 O6 139.3(2) 4_556 . . . ?
Cd3 O5 P2 O6 -54.5(2) . . . . ?
Cd1 O8 P2 O5 -60.1(2) . . . . ?
Cd3 O8 P2 O5 116.9(3) 4_546 . . . ?
Cd1 O8 P2 O7 177.70(17) . . . . ?
Cd3 O8 P2 O7 -5.4(3) 4_546 . . . ?
Cd1 O8 P2 O6 58.2(2) . . . . ?
Cd3 O8 P2 O6 -124.9(3) 4_546 . . . ?
Cd2 O7 P2 O5 -139.5(2) 3_545 . . . ?
Cd2 O7 P2 O8 -17.7(3) 3_545 . . . ?
Cd2 O7 P2 O6 101.8(2) 3_545 . . . ?
Cd3 O6 P2 O5 142.8(2) 7_567 . . . ?
Cd1 O6 P2 O5 -22.3(3) 7_567 . . . ?
Cd3 O6 P2 O8 23.6(3) 7_567 . . . ?
Cd1 O6 P2 O8 -141.5(2) 7_567 . . . ?
Cd3 O6 P2 O7 -97.0(2) 7_567 . . . ?
Cd1 O6 P2 O7 97.9(2) 7_567 . . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1501214'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 Cd N3 O11,3(H2O)'
_chemical_formula_sum            'C35 H36 Cd N3 O14'
_chemical_formula_weight         835.07

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'
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      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                   10.5785(5)
_cell_length_b                   11.2277(5)
_cell_length_c                   15.2628(7)
_cell_angle_alpha                97.3330(10)
_cell_angle_beta                 93.2270(10)
_cell_angle_gamma                108.1600(10)
_cell_volume                     1699.51(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6787
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12767
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6263
_reflns_number_gt                5812
_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-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)+(0.0419P)²+2.3129P] 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         6263
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.4573(4) -0.6538(3) 0.5543(2) 0.0469(8) Uani 1 1 d . . . . .
C2 C 0.5341(3) -0.5302(3) 0.6157(2) 0.0367(7) Uani 1 1 d . . . . .
C3 C 0.6627(3) -0.5119(3) 0.6529(2) 0.0391(7) Uani 1 1 d . . . . .
H3 H 0.7048 -0.5716 0.6367 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7279(3) -0.4061(3) 0.7134(2) 0.0373(7) Uani 1 1 d . . . . .
H4 H 0.8131 -0.3955 0.7395 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5475(3) -0.3292(3) 0.6968(2) 0.0359(7) Uani 1 1 d . . . . .
H5 H 0.5102 -0.2651 0.7104 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4779(3) -0.4356(3) 0.6375(2) 0.0375(7) Uani 1 1 d . . . . .
H6 H 0.3930 -0.4440 0.6120 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7380(3) -0.2121(3) 0.80993(19) 0.0332(6) Uani 1 1 d . . . . .
H7A H 0.8277 -0.2148 0.8233 0.040 Uiso 1 1 calc R U . . .
H7B H 0.6910 -0.2292 0.8621 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7488(3) -0.0789(3) 0.79511(18) 0.0275(6) Uani 1 1 d . . . . .
C9 C 0.6817(3) -0.0105(3) 0.84751(18) 0.0275(6) Uani 1 1 d . . . . .
C10 C 0.7164(3) 0.1212(3) 0.84821(18) 0.0271(6) Uani 1 1 d . . . . .
C11 C 0.8125(3) 0.1827(3) 0.79496(18) 0.0290(6) Uani 1 1 d . . . . .
C12 C 0.8755(3) 0.1124(3) 0.74145(18) 0.0285(6) Uani 1 1 d . . . . .
C13 C 0.8435(3) -0.0184(3) 0.74042(19) 0.0306(6) Uani 1 1 d . . . . .
C14 C 0.9098(4) -0.0963(3) 0.6822(3) 0.0520(9) Uani 1 1 d . . . . .
H14A H 0.9555 -0.0472 0.6396 0.078 Uiso 1 1 calc R U . . .
H14B H 0.8430 -0.1716 0.6517 0.078 Uiso 1 1 calc R U . . .
H14C H 0.9729 -0.1193 0.7185 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5766(3) -0.0758(3) 0.9040(2) 0.0402(7) Uani 1 1 d . . . . .
H15A H 0.6159 -0.0648 0.9640 0.060 Uiso 1 1 calc R U . . .
H15B H 0.5413 -0.1646 0.8810 0.060 Uiso 1 1 calc R U . . .
H15C H 0.5056 -0.0394 0.9031 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8470(4) 0.3243(3) 0.7963(2) 0.0430(8) Uani 1 1 d . . . . .
H16A H 0.7743 0.3418 0.7660 0.064 Uiso 1 1 calc R U . . .
H16B H 0.9263 0.3547 0.7671 0.064 Uiso 1 1 calc R U . . .
H16C H 0.8623 0.3662 0.8567 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9934(3) 0.1821(3) 0.6953(2) 0.0357(7) Uani 1 1 d . . . . .
H17A H 1.0502 0.2543 0.7368 0.043 Uiso 1 1 calc R U . . .
H17B H 1.0452 0.1260 0.6804 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8323(3) 0.1986(3) 0.5749(2) 0.0420(8) Uani 1 1 d . . . . .
H18 H 0.7621 0.1498 0.6022 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8062(3) 0.2390(3) 0.4969(2) 0.0418(7) Uani 1 1 d . . . . .
H19 H 0.7185 0.2183 0.4717 0.050 Uiso 1 1 calc R U . . .
C20 C 0.9104(3) 0.3107(3) 0.45575(18) 0.0302(6) Uani 1 1 d . . . . .
C21 C 1.0391(3) 0.3429(3) 0.4965(2) 0.0347(6) Uani 1 1 d . . . . .
H21 H 1.1107 0.3925 0.4708 0.042 Uiso 1 1 calc R U . . .
C22 C 1.0606(3) 0.3015(3) 0.5749(2) 0.0331(6) Uani 1 1 d . . . . .
H22 H 1.1471 0.3240 0.6025 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8845(3) 0.3485(3) 0.36602(19) 0.0339(6) Uani 1 1 d . . . . .
C24 C 0.6691(3) 0.2000(3) 0.91866(19) 0.0346(6) Uani 1 1 d . . . . .
H24A H 0.6171 0.1438 0.9563 0.042 Uiso 1 1 calc R U . . .
H24B H 0.7470 0.2582 0.9555 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6169(3) 0.3977(3) 0.92340(19) 0.0316(6) Uani 1 1 d . . . . .
H25 H 0.6902 0.4338 0.9658 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5406(3) 0.4691(3) 0.89922(19) 0.0304(6) Uani 1 1 d . . . . .
H26 H 0.5638 0.5542 0.9238 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4292(3) 0.4148(3) 0.83839(18) 0.0282(6) Uani 1 1 d . . . . .
C28 C 0.4006(3) 0.2890(3) 0.8003(2) 0.0376(7) Uani 1 1 d . . . . .
H28 H 0.3271 0.2508 0.7583 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4811(3) 0.2210(3) 0.8248(2) 0.0381(7) Uani 1 1 d . . . . .
H29 H 0.4626 0.1370 0.7988 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3402(3) 0.4924(3) 0.81717(18) 0.0285(6) Uani 1 1 d . . . . .
C31 C 0.1015(3) 0.8231(2) 0.89381(18) 0.0271(6) Uani 1 1 d . . . . .
C32 C 0.0498(3) 0.9130(2) 0.95163(17) 0.0251(5) Uani 1 1 d . . . . .
C33 C -0.0546(3) 0.8694(2) 1.00404(17) 0.0245(5) Uani 1 1 d . . . . .
C34 C -0.1035(3) 0.9574(2) 1.05121(17) 0.0259(5) Uani 1 1 d . . . . .
H34 H -0.1737 0.9290 1.0855 0.031 Uiso 1 1 calc R U . . .
C35 C -0.1139(3) 0.7311(2) 1.01549(18) 0.0290(6) Uani 1 1 d . . . . .
Cd1 Cd 0.17882(2) 0.63644(2) 0.80713(2) 0.02732(8) Uani 1 1 d . . . . .
N1 N 0.6690(2) -0.3172(2) 0.73528(16) 0.0305(5) Uani 1 1 d . . . . .
N2 N 0.9579(2) 0.2287(2) 0.61221(15) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.5864(2) 0.2754(2) 0.88606(15) 0.0302(5) Uani 1 1 d . . . . .
O1 O 0.3386(3) -0.6717(3) 0.5320(2) 0.0697(8) Uani 1 1 d . . . . .
O2 O 0.5232(3) -0.7246(3) 0.5326(2) 0.0769(9) Uani 1 1 d . . . . .
O3 O 0.97516(19) 0.42853(17) 0.33741(12) 0.02732(8) Uani 1 1 d . . . . .
O4 O 0.7697(2) 0.2913(2) 0.32441(14) 0.0440(5) Uani 1 1 d . . . . .
O5 O 0.23340(19) 0.43936(17) 0.76907(12) 0.02732(8) Uani 1 1 d . . . . .
O6 O 0.3803(2) 0.60758(18) 0.85111(14) 0.0354(5) Uani 1 1 d . . . . .
O7 O 0.1130(2) 0.55434(19) 0.93112(14) 0.0366(5) Uani 1 1 d . . . . .
H7C H 0.0400 0.5811 0.9504 0.055 Uiso 1 1 d R U . . .
H7D H 0.0846 0.4634 0.9182 0.055 Uiso 1 1 d R U . . .
O8 O 0.0170(2) 0.73180(19) 0.84336(13) 0.0342(5) Uani 1 1 d . . . . .
O9 O 0.2251(2) 0.84186(19) 0.89645(14) 0.0367(5) Uani 1 1 d . . . . .
O10 O -0.0296(2) 0.67437(19) 1.02895(15) 0.0377(5) Uani 1 1 d . . . . .
O11 O -0.2363(2) 0.6866(2) 1.01478(18) 0.0482(6) Uani 1 1 d . . . . .
O12 O 0.3742(5) 0.9741(4) 0.6874(3) 0.1310(19) Uani 1 1 d . . . A 1
H12A H 0.3726 0.8973 0.6801 0.157 Uiso 1 1 d R U . A 1
H12B H 0.2948 0.9835 0.7189 0.197 Uiso 1 1 d R U . A 1
O13 O 0.2036(5) 0.0763(4) 0.5749(4) 0.148(2) Uani 1 1 d . . . B 2
H13A H 0.2611 0.1030 0.5392 0.178 Uiso 1 1 d R U . B 2
H13B H 0.2378 0.1071 0.6280 0.222 Uiso 1 1 d R U . B 2
O14 O 0.5630(4) 0.9510(4) 0.5675(3) 0.1215(16) Uani 1 1 d . . . . .
H14D H 0.5812 0.9443 0.6212 0.182 Uiso 1 1 d R U . . .
H14E H 0.4793 0.9366 0.5571 0.182 Uiso 1 1 d 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
C1 O1 1.229(4) . ?
C1 O2 1.238(4) . ?
C1 C2 1.530(5) . ?
C2 C6 1.385(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.350(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(4) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.500(4) . ?
C7 C8 1.511(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.406(4) . ?
C8 C9 1.407(4) . ?
C9 C10 1.407(4) . ?
C9 C15 1.510(4) . ?
C10 C11 1.404(4) . ?
C10 C24 1.511(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.513(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.515(4) . ?
C13 C14 1.516(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.504(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.338(4) . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(4) . ?
C20 C23 1.520(4) . ?
C21 C22 1.369(4) . ?
C21 H21 0.9300 . ?
C22 N2 1.345(4) . ?
C22 H22 0.9300 . ?
C23 O3 1.236(4) . ?
C23 O4 1.271(4) . ?
C23 Cd1 2.729(3) 2_666 ?
C24 N3 1.500(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N3 1.348(4) . ?
C25 C26 1.370(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(4) . ?
C27 C30 1.516(4) . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.342(4) . ?
C29 H29 0.9300 . ?
C30 O5 1.244(3) . ?
C30 O6 1.258(3) . ?
C30 Cd1 2.703(3) . ?
C31 O9 1.256(3) . ?
C31 O8 1.262(3) . ?
C31 C32 1.506(4) . ?
C31 Cd1 2.701(3) . ?
C32 C34 1.394(4) 2_577 ?
C32 C33 1.401(4) . ?
C33 C34 1.393(4) . ?
C33 C35 1.520(4) . ?
C34 C32 1.394(4) 2_577 ?
C34 H34 0.9300 . ?
C35 O11 1.232(4) . ?
C35 O10 1.269(3) . ?
Cd1 O7 2.2603(19) . ?
Cd1 O4 2.291(2) 2_666 ?
Cd1 O6 2.329(2) . ?
Cd1 O8 2.3408(19) . ?
Cd1 O9 2.416(2) . ?
Cd1 O5 2.4644(18) . ?
Cd1 O3 2.5488(19) 2_666 ?
Cd1 C23 2.729(3) 2_666 ?
O3 Cd1 2.5488(18) 2_666 ?
O4 Cd1 2.291(2) 2_666 ?
O7 H7C 0.9599 . ?
O7 H7D 0.9599 . ?
O12 H12A 0.8501 . ?
O12 H12B 1.0180 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8499 . ?
O14 H14D 0.8497 . ?
O14 H14E 0.8501 . ?

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 O2 127.3(4) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 115.5(3) . . ?
C6 C2 C3 118.1(3) . . ?
C6 C2 C1 121.9(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N1 C4 C3 120.2(3) . . ?
N1 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C6 120.4(3) . . ?
N1 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C2 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C2 C6 H6 120.0 . . ?
N1 C7 C8 116.9(2) . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C13 C8 C9 120.8(2) . . ?
C13 C8 C7 118.8(2) . . ?
C9 C8 C7 119.4(2) . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 C15 121.1(2) . . ?
C10 C9 C15 120.1(2) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 C24 119.1(3) . . ?
C9 C10 C24 119.3(2) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 C16 120.8(3) . . ?
C10 C11 C16 119.6(3) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 C17 119.7(3) . . ?
C11 C12 C17 119.0(3) . . ?
C12 C13 C8 119.3(3) . . ?
C12 C13 C14 121.4(3) . . ?
C8 C13 C14 119.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C12 115.2(2) . . ?
N2 C17 H17A 108.5 . . ?
C12 C17 H17A 108.5 . . ?
N2 C17 H17B 108.5 . . ?
C12 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N2 C18 C19 120.6(3) . . ?
N2 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.5(3) . . ?
C19 C20 C23 120.7(3) . . ?
C21 C20 C23 120.8(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N2 C22 C21 120.7(3) . . ?
N2 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O3 C23 O4 124.6(3) . . ?
O3 C23 C20 119.2(3) . . ?
O4 C23 C20 116.2(3) . . ?
O3 C23 Cd1 68.44(15) . 2_666 ?
O4 C23 Cd1 56.65(14) . 2_666 ?
C20 C23 Cd1 168.1(2) . 2_666 ?
N3 C24 C10 116.3(2) . . ?
N3 C24 H24A 108.2 . . ?
C10 C24 H24A 108.2 . . ?
N3 C24 H24B 108.2 . . ?
C10 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
N3 C25 C26 120.4(3) . . ?
N3 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 C30 119.4(2) . . ?
C28 C27 C30 122.1(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
N3 C29 C28 120.2(3) . . ?
N3 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O5 C30 O6 124.4(2) . . ?
O5 C30 C27 118.9(2) . . ?
O6 C30 C27 116.6(2) . . ?
O5 C30 Cd1 65.56(14) . . ?
O6 C30 Cd1 59.35(14) . . ?
C27 C30 Cd1 170.99(19) . . ?
O9 C31 O8 122.6(2) . . ?
O9 C31 C32 119.6(2) . . ?
O8 C31 C32 117.8(2) . . ?
O9 C31 Cd1 63.40(14) . . ?
O8 C31 Cd1 59.99(13) . . ?
C32 C31 Cd1 171.24(18) . . ?
C34 C32 C33 119.6(2) 2_577 . ?
C34 C32 C31 118.5(2) 2_577 . ?
C33 C32 C31 121.8(2) . . ?
C34 C33 C32 118.7(2) . . ?
C34 C33 C35 117.9(2) . . ?
C32 C33 C35 123.4(2) . . ?
C33 C34 C32 121.6(3) . 2_577 ?
C33 C34 H34 119.2 . . ?
C32 C34 H34 119.2 2_577 . ?
O11 C35 O10 126.4(3) . . ?
O11 C35 C33 118.1(2) . . ?
O10 C35 C33 115.4(2) . . ?
O7 Cd1 O4 175.51(8) . 2_666 ?
O7 Cd1 O6 83.63(8) . . ?
O4 Cd1 O6 99.34(8) 2_666 . ?
O7 Cd1 O8 79.09(7) . . ?
O4 Cd1 O8 99.82(8) 2_666 . ?
O6 Cd1 O8 147.13(7) . . ?
O7 Cd1 O9 86.24(7) . . ?
O4 Cd1 O9 96.74(8) 2_666 . ?
O6 Cd1 O9 96.06(7) . . ?
O8 Cd1 O9 55.31(7) . . ?
O7 Cd1 O5 83.75(7) . . ?
O4 Cd1 O5 95.18(7) 2_666 . ?
O6 Cd1 O5 54.91(7) . . ?
O8 Cd1 O5 147.96(7) . . ?
O9 Cd1 O5 150.12(7) . . ?
O7 Cd1 O3 121.28(7) . 2_666 ?
O4 Cd1 O3 54.26(7) 2_666 2_666 ?
O6 Cd1 O3 133.67(7) . 2_666 ?
O8 Cd1 O3 79.06(6) . 2_666 ?
O9 Cd1 O3 121.79(6) . 2_666 ?
O5 Cd1 O3 87.22(6) . 2_666 ?
O7 Cd1 C31 79.16(7) . . ?
O4 Cd1 C31 101.95(8) 2_666 . ?
O6 Cd1 C31 121.25(8) . . ?
O8 Cd1 C31 27.83(8) . . ?
O9 Cd1 C31 27.70(8) . . ?
O5 Cd1 C31 162.87(7) . . ?
O3 Cd1 C31 102.61(7) 2_666 . ?
O7 Cd1 C30 80.92(8) . . ?
O4 Cd1 C30 100.13(8) 2_666 . ?
O6 Cd1 C30 27.69(8) . . ?
O8 Cd1 C30 160.00(8) . . ?
O9 Cd1 C30 123.07(8) . . ?
O5 Cd1 C30 27.35(7) . . ?
O3 Cd1 C30 112.06(7) 2_666 . ?
C31 Cd1 C30 145.25(8) . . ?
O7 Cd1 C23 147.99(9) . 2_666 ?
O4 Cd1 C23 27.60(9) 2_666 2_666 ?
O6 Cd1 C23 120.43(8) . 2_666 ?
O8 Cd1 C23 87.34(8) . 2_666 ?
O9 Cd1 C23 109.61(8) . 2_666 ?
O5 Cd1 C23 93.31(7) . 2_666 ?
O3 Cd1 C23 26.80(8) 2_666 2_666 ?
C31 Cd1 C23 101.78(8) . 2_666 ?
C30 Cd1 C23 110.13(8) . 2_666 ?
C5 N1 C4 120.8(3) . . ?
C5 N1 C7 121.4(2) . . ?
C4 N1 C7 117.6(2) . . ?
C18 N2 C22 120.6(2) . . ?
C18 N2 C17 123.1(2) . . ?
C22 N2 C17 116.4(2) . . ?
C29 N3 C25 121.0(2) . . ?
C29 N3 C24 120.9(2) . . ?
C25 N3 C24 118.0(2) . . ?
C23 O3 Cd1 84.75(17) . 2_666 ?
C23 O4 Cd1 95.75(18) . 2_666 ?
C30 O5 Cd1 87.09(15) . . ?
C30 O6 Cd1 92.96(16) . . ?
Cd1 O7 H7C 109.3 . . ?
Cd1 O7 H7D 109.3 . . ?
H7C O7 H7D 109.5 . . ?
C31 O8 Cd1 92.18(16) . . ?
C31 O9 Cd1 88.90(16) . . ?
H12A O12 H12B 110.7 . . ?
H13A O13 H13B 109.5 . . ?
H14D O14 H14E 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
O1 C1 C2 C6 -7.1(5) . . . . ?
O2 C1 C2 C6 172.6(3) . . . . ?
O1 C1 C2 C3 171.3(3) . . . . ?
O2 C1 C2 C3 -9.0(5) . . . . ?
C6 C2 C3 C4 3.8(5) . . . . ?
C1 C2 C3 C4 -174.7(3) . . . . ?
C2 C3 C4 N1 -2.0(5) . . . . ?
N1 C5 C6 C2 -1.3(5) . . . . ?
C3 C2 C6 C5 -2.2(4) . . . . ?
C1 C2 C6 C5 176.3(3) . . . . ?
N1 C7 C8 C13 -75.8(3) . . . . ?
N1 C7 C8 C9 115.2(3) . . . . ?
C13 C8 C9 C10 -3.6(4) . . . . ?
C7 C8 C9 C10 165.3(3) . . . . ?
C13 C8 C9 C15 178.0(3) . . . . ?
C7 C8 C9 C15 -13.2(4) . . . . ?
C8 C9 C10 C11 2.5(4) . . . . ?
C15 C9 C10 C11 -179.0(3) . . . . ?
C8 C9 C10 C24 -166.3(3) . . . . ?
C15 C9 C10 C24 12.2(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C24 C10 C11 C12 168.0(2) . . . . ?
C9 C10 C11 C16 179.4(3) . . . . ?
C24 C10 C11 C16 -11.8(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C16 C11 C12 C13 179.9(3) . . . . ?
C10 C11 C12 C17 -170.8(2) . . . . ?
C16 C11 C12 C17 9.1(4) . . . . ?
C11 C12 C13 C8 -1.2(4) . . . . ?
C17 C12 C13 C8 169.6(3) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C17 C12 C13 C14 -9.8(4) . . . . ?
C9 C8 C13 C12 2.9(4) . . . . ?
C7 C8 C13 C12 -166.0(3) . . . . ?
C9 C8 C13 C14 -177.6(3) . . . . ?
C7 C8 C13 C14 13.4(4) . . . . ?
C13 C12 C17 N2 109.6(3) . . . . ?
C11 C12 C17 N2 -79.4(3) . . . . ?
N2 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -1.9(5) . . . . ?
C18 C19 C20 C23 175.6(3) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C23 C20 C21 C22 -176.2(3) . . . . ?
C20 C21 C22 N2 0.7(5) . . . . ?
C19 C20 C23 O3 168.6(3) . . . . ?
C21 C20 C23 O3 -13.9(4) . . . . ?
C19 C20 C23 O4 -13.3(4) . . . . ?
C21 C20 C23 O4 164.3(3) . . . . ?
C19 C20 C23 Cd1 -63.9(11) . . . 2_666 ?
C21 C20 C23 Cd1 113.6(10) . . . 2_666 ?
C11 C10 C24 N3 68.9(4) . . . . ?
C9 C10 C24 N3 -122.2(3) . . . . ?
N3 C25 C26 C27 2.1(4) . . . . ?
C25 C26 C27 C28 -2.6(4) . . . . ?
C25 C26 C27 C30 175.7(3) . . . . ?
C26 C27 C28 C29 1.2(5) . . . . ?
C30 C27 C28 C29 -177.0(3) . . . . ?
C27 C28 C29 N3 0.7(5) . . . . ?
C26 C27 C30 O5 -173.1(3) . . . . ?
C28 C27 C30 O5 5.2(4) . . . . ?
C26 C27 C30 O6 6.1(4) . . . . ?
C28 C27 C30 O6 -175.6(3) . . . . ?
O9 C31 C32 C34 51.9(4) . . . 2_577 ?
O8 C31 C32 C34 -127.3(3) . . . 2_577 ?
O9 C31 C32 C33 -131.5(3) . . . . ?
O8 C31 C32 C33 49.3(4) . . . . ?
C34 C32 C33 C34 0.9(4) 2_577 . . . ?
C31 C32 C33 C34 -175.6(2) . . . . ?
C34 C32 C33 C35 -176.3(2) 2_577 . . . ?
C31 C32 C33 C35 7.1(4) . . . . ?
C32 C33 C34 C32 -0.9(4) . . . 2_577 ?
C35 C33 C34 C32 176.5(2) . . . 2_577 ?
C34 C33 C35 O11 43.9(4) . . . . ?
C32 C33 C35 O11 -138.8(3) . . . . ?
C34 C33 C35 O10 -133.0(3) . . . . ?
C32 C33 C35 O10 44.2(4) . . . . ?
C6 C5 N1 C4 3.2(4) . . . . ?
C6 C5 N1 C7 -170.7(3) . . . . ?
C3 C4 N1 C5 -1.6(4) . . . . ?
C3 C4 N1 C7 172.6(3) . . . . ?
C8 C7 N1 C5 -51.5(4) . . . . ?
C8 C7 N1 C4 134.4(3) . . . . ?
C19 C18 N2 C22 1.5(5) . . . . ?
C19 C18 N2 C17 -177.0(3) . . . . ?
C21 C22 N2 C18 -2.1(5) . . . . ?
C21 C22 N2 C17 176.5(3) . . . . ?
C12 C17 N2 C18 -7.8(4) . . . . ?
C12 C17 N2 C22 173.7(3) . . . . ?
C28 C29 N3 C25 -1.3(5) . . . . ?
C28 C29 N3 C24 175.3(3) . . . . ?
C26 C25 N3 C29 -0.1(4) . . . . ?
C26 C25 N3 C24 -176.8(3) . . . . ?
C10 C24 N3 C29 49.7(4) . . . . ?
C10 C24 N3 C25 -133.6(3) . . . . ?
O4 C23 O3 Cd1 -8.1(3) . . . 2_666 ?
C20 C23 O3 Cd1 169.9(2) . . . 2_666 ?
O3 C23 O4 Cd1 9.0(3) . . . 2_666 ?
C20 C23 O4 Cd1 -169.0(2) . . . 2_666 ?
O6 C30 O5 Cd1 -7.9(3) . . . . ?
C27 C30 O5 Cd1 171.2(2) . . . . ?
O5 C30 O6 Cd1 8.4(3) . . . . ?
C27 C30 O6 Cd1 -170.8(2) . . . . ?
O9 C31 O8 Cd1 10.5(3) . . . . ?
C32 C31 O8 Cd1 -170.3(2) . . . . ?
O8 C31 O9 Cd1 -10.2(3) . . . . ?
C32 C31 O9 Cd1 170.7(2) . . . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_20131026c1_0m
_database_code_depnum_ccdc_archive 'CCDC 1501212'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H80 Cd5 N8 O41, 4.7(H2O)'
_chemical_formula_sum            'C96 H89.40 Cd5 N8 O45.70'
_chemical_formula_weight         2648.35

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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                   28.4710(14)
_cell_length_b                   16.1958(8)
_cell_length_c                   11.4266(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.3180(10)
_cell_angle_gamma                90
_cell_volume                     5105.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7000
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      26.1

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             2654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.124
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            19115
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8723
_reflns_number_gt                8066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²+18.6935P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8723
_refine_ls_number_parameters     772
_refine_ls_number_restraints     1230
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.003
_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 1.0000 1.09517(10) 1.0000 0.0540(4) Uani 1 2 d DS T P . .
Cd2 Cd 1.04901(3) 0.90273(5) 0.80837(7) 0.0413(2) Uani 1 1 d . . . . .
Cd3 Cd 1.07604(4) 0.35090(7) 0.78436(9) 0.0675(3) Uani 1 1 d D . . . .
O1 O 1.0549(3) 0.9945(6) 0.9845(7) 0.0489(17) Uani 1 1 d . U . . .
O2 O 1.1141(3) 0.9854(5) 0.8936(7) 0.0459(16) Uani 1 1 d . U . . .
O3 O 1.0642(5) 1.1615(8) 0.8913(12) 0.095(3) Uani 1 1 d . U . . .
O4 O 1.1175(4) 1.2617(6) 0.9166(9) 0.063(2) Uani 1 1 d . U . . .
O5 O 1.2360(4) 1.2045(7) 1.4451(9) 0.072(3) Uani 1 1 d . U . . .
O6 O 1.2336(4) 1.2888(6) 1.2950(10) 0.072(3) Uani 1 1 d . U . . .
O7 O 1.2388(5) 1.0585(8) 1.4653(10) 0.087(3) Uani 1 1 d . U . . .
O8 O 1.2163(5) 0.9476(7) 1.3553(10) 0.084(3) Uani 1 1 d . U . . .
O9 O 1.0014(3) 0.8088(6) 0.8566(9) 0.061(2) Uani 1 1 d . U . . .
O10 O 1.0754(4) 0.7794(7) 0.9436(10) 0.072(2) Uani 1 1 d . U . . .
O11 O 1.0776(8) 0.4465(14) 0.932(2) 0.072(3) Uani 0.517(13) 1 d . U P A 1
O11' O 1.0189(8) 0.4449(14) 0.793(2) 0.070(3) Uani 0.483(13) 1 d . U P A 2
O12 O 1.0048(7) 0.3941(15) 0.884(2) 0.075(3) Uani 0.517(13) 1 d . U P A 1
O12' O 1.0492(8) 0.4011(18) 0.969(2) 0.080(2) Uani 0.483(13) 1 d . U P A 2
O13 O 1.1504(6) 0.4370(10) 0.8644(16) 0.0675(3) Uani 0.561(13) 1 d D U P A 1
O14 O 1.0185(4) 0.2553(8) 0.7003(11) 0.080(2) Uani 1 1 d . U . . .
H14A H 0.9957 0.2788 0.6323 0.120 Uiso 1 1 d R U . . .
H14B H 1.0019 0.2368 0.7589 0.120 Uiso 1 1 d R U . . .
O15 O 1.0000 1.2382(16) 1.0000 0.106(13) Uani 0.41(9) 2 d DS TU P B 1
H15A H 1.0258 1.2692 1.0055 0.159 Uiso 0.20(5) 1 d R U P B 1
H15B H 0.9780 1.2580 1.0451 0.159 Uiso 0.20(5) 1 d R U P B 1
O16 O 0.9935(3) 0.9999(6) 0.7067(8) 0.061(2) Uani 1 1 d . U . . .
O17 O 0.9616(3) 1.0989(6) 0.8021(7) 0.0505(16) Uani 1 1 d . U . . .
O19 O 0.6134(4) 0.8244(9) 0.6376(11) 0.086(3) Uani 1 1 d . U . . .
O18 O 0.5511(6) 0.7714(12) 0.4903(15) 0.115(4) Uani 1 1 d . U . . .
O21 O 0.6199(5) 1.3372(10) 0.7258(13) 0.100(3) Uani 1 1 d . U . . .
O20 O 0.5510(5) 1.3739(9) 0.6152(13) 0.095(3) Uani 1 1 d . U . . .
N4 N 1.1934(9) 0.5610(16) 0.880(3) 0.103(5) Uani 0.561(13) 1 d D U P A 1
N1 N 0.8633(3) 1.1158(6) 0.3773(8) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6560(3) 0.9319(6) 0.2732(8) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.6445(3) 1.2879(6) 0.3204(9) 0.044(2) Uani 1 1 d . . . . .
C46 C 1.1505(9) 0.5086(14) 0.838(2) 0.079(2) Uani 0.561(13) 1 d D U P A 1
H46 H 1.1224 0.5318 0.7901 0.095 Uiso 0.561(13) 1 calc R U P A 1
C1 C 1.0971(4) 1.0131(7) 0.9757(10) 0.0423(16) Uani 1 1 d . U . . .
C47 C 1.1922(13) 0.6490(15) 0.874(4) 0.109(6) Uani 0.561(13) 1 d D U P A 1
H47A H 1.2077 0.6674 0.8133 0.164 Uiso 0.561(13) 1 calc R U P A 1
H47B H 1.2090 0.6712 0.9512 0.164 Uiso 0.561(13) 1 calc R U P A 1
H47C H 1.1592 0.6675 0.8547 0.164 Uiso 0.561(13) 1 calc R U P A 1
C2 C 1.1282(4) 1.0672(7) 1.0696(10) 0.0399(16) Uani 1 1 d . U . . .
C48 C 1.2364(9) 0.519(2) 0.952(4) 0.120(8) Uani 0.561(13) 1 d D U P A 1
H48A H 1.2456 0.5436 1.0305 0.180 Uiso 0.561(13) 1 calc R U P A 1
H48B H 1.2624 0.5246 0.9126 0.180 Uiso 0.561(13) 1 calc R U P A 1
H48C H 1.2293 0.4617 0.9589 0.180 Uiso 0.561(13) 1 calc R U P A 1
C3 C 1.1332(4) 1.1517(7) 1.0542(10) 0.0441(17) Uani 1 1 d . U . . .
C4 C 1.1653(4) 1.1966(8) 1.1404(11) 0.0461(19) Uani 1 1 d . U . . .
H4 H 1.1685 1.2530 1.1287 0.055 Uiso 1 1 calc R U . . .
C5 C 1.1931(4) 1.1599(8) 1.2450(11) 0.0460(18) Uani 1 1 d . U . . .
C6 C 1.1889(4) 1.0744(8) 1.2617(11) 0.0470(18) Uani 1 1 d . U . . .
C7 C 1.1572(4) 1.0303(8) 1.1723(10) 0.0429(18) Uani 1 1 d . U . . .
H7 H 1.1551 0.9734 1.1813 0.051 Uiso 1 1 calc R U . . .
C8 C 1.1015(5) 1.1961(9) 0.9437(12) 0.057(2) Uani 1 1 d . U . . .
C9 C 1.2232(5) 1.2221(8) 1.3337(12) 0.054(2) Uani 1 1 d . U . . .
C10 C 1.2166(5) 1.0210(9) 1.3638(12) 0.058(2) Uani 1 1 d . U . . .
C11 C 1.0320(5) 0.7622(9) 0.9181(12) 0.0534(19) Uani 1 1 d . U . . .
C12 C 1.0158(4) 0.6824(8) 0.9589(11) 0.0476(19) Uani 1 1 d . U . . .
C13 C 1.0292(5) 0.6088(9) 0.9229(12) 0.053(2) Uani 1 1 d . U . . .
H13 H 1.0496 0.6086 0.8706 0.064 Uiso 1 1 calc R U . . .
C14 C 1.0144(5) 0.5322(9) 0.9595(13) 0.056(2) Uani 1 1 d . U . . .
C15 C 1.0321(6) 0.4554(10) 0.9121(15) 0.068(2) Uani 1 1 d . U . . .
C16 C 0.9654(4) 1.0560(8) 0.7127(11) 0.0485(18) Uani 1 1 d . U . . .
C17 C 0.9301(4) 1.0787(8) 0.5935(10) 0.0450(17) Uani 1 1 d . U . . .
C18 C 0.9334(4) 1.0450(8) 0.4887(10) 0.0448(19) Uani 1 1 d . U . . .
H18 H 0.9577 1.0067 0.4882 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9009(4) 1.0667(8) 0.3807(11) 0.045(2) Uani 1 1 d . U . . .
H19 H 0.9058 1.0462 0.3086 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8593(5) 1.1509(9) 0.4822(11) 0.055(2) Uani 1 1 d . U . . .
H20 H 0.8342 1.1880 0.4811 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8918(5) 1.1326(9) 0.5905(11) 0.054(2) Uani 1 1 d . U . . .
H21 H 0.8880 1.1564 0.6616 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8299(3) 1.1375(7) 0.2603(9) 0.0378(18) Uani 1 1 d . U . . .
H22A H 0.8367 1.1014 0.1989 0.045 Uiso 1 1 calc R U . . .
H22B H 0.8372 1.1935 0.2400 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7758(3) 1.1324(7) 0.2540(9) 0.0358(15) Uani 1 1 d . U . . .
C24 C 0.7544(4) 1.0546(7) 0.2406(10) 0.0383(16) Uani 1 1 d . U . . .
C25 C 0.7037(4) 1.0485(7) 0.2153(10) 0.0405(16) Uani 1 1 d . U . . .
C26 C 0.6752(4) 1.1173(7) 0.2096(10) 0.0407(17) Uani 1 1 d . U . . .
C27 C 0.6970(4) 1.1973(7) 0.2269(10) 0.0392(16) Uani 1 1 d . U . . .
C28 C 0.7483(4) 1.2038(7) 0.2466(10) 0.0397(16) Uani 1 1 d . U . . .
C29 C 0.7709(4) 1.2880(8) 0.2566(13) 0.053(3) Uani 1 1 d . U . . .
H29A H 0.8046 1.2840 0.2980 0.080 Uiso 1 1 d R U . . .
H29B H 0.7548 1.3245 0.3002 0.080 Uiso 1 1 d R U . . .
H29C H 0.7680 1.3092 0.1767 0.080 Uiso 1 1 d R U . . .
C30 C 0.7860(4) 0.9771(8) 0.2548(13) 0.053(3) Uani 1 1 d . U . . .
H30A H 0.7935 0.9647 0.1794 0.079 Uiso 1 1 calc R U . . .
H30B H 0.7688 0.9316 0.2784 0.079 Uiso 1 1 calc R U . . .
H30C H 0.8155 0.9865 0.3156 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6200(4) 1.1110(10) 0.1871(13) 0.060(3) Uani 1 1 d . U . . .
H31A H 0.6068 1.0874 0.1089 0.089 Uiso 1 1 calc R U . . .
H31B H 0.6066 1.1651 0.1905 0.089 Uiso 1 1 calc R U . . .
H31C H 0.6121 1.0766 0.2479 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6790(4) 0.9646(7) 0.1826(10) 0.044(2) Uani 1 1 d . U . . .
H32A H 0.6547 0.9699 0.1067 0.053 Uiso 1 1 calc R U . . .
H32B H 0.7031 0.9252 0.1704 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6777(5) 0.9385(10) 0.3931(13) 0.060(3) Uani 1 1 d . U . . .
H33 H 0.7071 0.9665 0.4174 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6578(5) 0.9058(11) 0.4761(13) 0.065(2) Uani 1 1 d . U . . .
H34 H 0.6747 0.9071 0.5569 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6135(6) 0.8709(11) 0.4449(15) 0.078(2) Uani 1 1 d D U . . .
C36 C 0.5914(6) 0.8607(12) 0.3201(16) 0.077(3) Uani 1 1 d . U . . .
H36 H 0.5626 0.8314 0.2947 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6124(5) 0.8932(11) 0.2416(14) 0.069(3) Uani 1 1 d . U . . .
H37 H 0.5967 0.8897 0.1600 0.083 Uiso 1 1 calc R U . . .
C38 C 0.5906(6) 0.8264(13) 0.5322(16) 0.089(3) Uani 1 1 d D U . . .
C39 C 0.6659(4) 1.2723(7) 0.2157(10) 0.041(2) Uani 1 1 d . U . . .
H39A H 0.6398 1.2673 0.1433 0.050 Uiso 1 1 calc R U . . .
H39B H 0.6852 1.3200 0.2054 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5980(5) 1.3088(10) 0.3032(14) 0.063(3) Uani 1 1 d . U . . .
H40 H 0.5787 1.3140 0.2250 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5784(5) 1.3229(10) 0.3995(14) 0.065(2) Uani 1 1 d . U . . .
H41 H 0.5455 1.3342 0.3869 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6080(6) 1.3201(10) 0.5159(15) 0.067(2) Uani 1 1 d . U . . .
C43 C 0.6558(5) 1.3031(9) 0.5305(13) 0.060(2) Uani 1 1 d . U . . .
H43 H 0.6761 1.3009 0.6079 0.071 Uiso 1 1 calc R U . . .
C44 C 0.6745(5) 1.2890(9) 0.4320(12) 0.056(2) Uani 1 1 d . U . . .
H44 H 0.7076 1.2804 0.4425 0.067 Uiso 1 1 calc R U . . .
C45 C 0.5888(7) 1.3448(13) 0.6248(17) 0.083(2) Uani 1 1 d . U . . .
O25 O 1.0000 0.582(5) 0.5000 0.24(3) Uani 0.7 2 d S TU P C 1
H25A H 0.9755 0.6093 0.4625 0.288 Uiso 0.35 1 d R U P C 1
H25B H 0.9915 0.6090 0.5674 0.288 Uiso 0.35 1 d R U P C 1
O13A O 1.1463(6) 0.4377(11) 0.791(2) 0.0675(3) Uani 0.439(13) 1 d D U P A 2
N4A N 1.1756(10) 0.5711(17) 0.810(3) 0.094(5) Uani 0.439(13) 1 d D U P A 2
C46A C 1.1393(11) 0.5067(15) 0.757(3) 0.076(2) Uani 0.439(13) 1 d D U P A 2
H46A H 1.1116 0.5204 0.6975 0.091 Uiso 0.439(13) 1 calc R U P A 2
C48A C 1.2194(12) 0.544(2) 0.896(4) 0.104(5) Uani 0.439(13) 1 d D U P A 2
H48D H 1.2143 0.4895 0.9247 0.155 Uiso 0.439(13) 1 d R U P A 2
H48E H 1.2259 0.5818 0.9623 0.155 Uiso 0.439(13) 1 d R U P A 2
H48F H 1.2465 0.5424 0.8601 0.155 Uiso 0.439(13) 1 d R U P A 2
C47A C 1.1661(17) 0.6531(17) 0.772(4) 0.116(7) Uani 0.439(13) 1 d D U P A 2
H47D H 1.1771 0.6614 0.6997 0.175 Uiso 0.439(13) 1 d R U P A 2
H47E H 1.1828 0.6903 0.8335 0.175 Uiso 0.439(13) 1 d R U P A 2
H47F H 1.1318 0.6635 0.7548 0.175 Uiso 0.439(13) 1 d R U P A 2
O24 O 1.0410(14) 0.422(3) 0.5675(19) 0.32(2) Uani 1 1 d D U . D 2
H24A H 1.0440 0.4671 0.5236 0.484 Uiso 1 1 d R U . D 2
H24B H 1.0264 0.4483 0.6288 0.484 Uiso 1 1 d R U . D 2
O15A O 0.979(3) 1.232(2) 0.960(6) 0.107(12) Uani 0.30(5) 1 d D U P B 2
H15C H 0.9608 1.2649 0.8816 0.160 Uiso 0.30(5) 1 d DR U P B 2
H15D H 0.9567 1.2453 1.0140 0.160 Uiso 0.30(5) 1 d R U P B 2
O22 O 0.6902(15) 1.346(3) -0.026(4) 0.167(18) Uani 0.58(4) 1 d . U P E 2
H22C H 0.6674 1.3533 -0.0894 0.251 Uiso 0.58(4) 1 d R U P E 2
H22D H 0.7107 1.3099 -0.0485 0.251 Uiso 0.58(4) 1 d R U P E 2
O23 O 0.768(3) 1.303(7) -0.084(8) 0.26(5) Uani 0.42(4) 1 d . U P E 1
H23A H 0.7425 1.2805 -0.0700 0.395 Uiso 0.42(4) 1 d R U P E 1
H23B H 0.7462 1.3401 -0.1249 0.395 Uiso 0.42(4) 1 d R U P E 1


_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 O17 2.256(8) 2_757 ?
Cd1 O17 2.256(8) . ?
Cd1 O1 2.295(9) . ?
Cd1 O1 2.295(9) 2_757 ?
Cd1 O15A 2.31(2) . ?
Cd1 O15A 2.31(2) 2_757 ?
Cd1 O15 2.32(3) . ?
Cd2 O9 2.197(10) . ?
Cd2 O20 2.271(14) 3_545 ?
Cd2 O2 2.298(8) . ?
Cd2 O16 2.326(9) . ?
Cd2 O1 2.474(8) . ?
Cd2 O10 2.523(11) . ?
Cd2 O21 2.651(14) 3_545 ?
Cd2 C11 2.699(14) . ?
Cd2 C1 2.726(11) . ?
Cd3 O4 2.210(9) 1_545 ?
Cd3 O19 2.239(12) 3_545 ?
Cd3 O11' 2.25(2) . ?
Cd3 O11 2.28(2) . ?
Cd3 O14 2.285(12) . ?
Cd3 O13A 2.432(13) . ?
Cd3 O13 2.510(16) . ?
Cd3 O12' 2.55(3) . ?
Cd3 O12 2.65(2) . ?
Cd3 C15 2.731(16) . ?
O1 C1 1.267(13) . ?
O2 C1 1.242(14) . ?
O3 C8 1.218(18) . ?
O4 C8 1.225(18) . ?
O4 Cd3 2.210(9) 1_565 ?
O5 C9 1.268(17) . ?
O6 C9 1.230(17) . ?
O7 C10 1.323(17) . ?
O8 C10 1.192(18) . ?
O9 C11 1.233(16) . ?
O10 C11 1.229(16) . ?
O11 C15 1.27(3) . ?
O11' C15 1.33(3) . ?
O12 C15 1.25(3) . ?
O12' C15 1.13(3) . ?
O13 C46 1.20(2) . ?
O14 H14A 0.9599 . ?
O14 H14B 0.9594 . ?
O15 H15A 0.8787 . ?
O15 H15B 0.9600 . ?
O16 C16 1.225(16) . ?
O17 C16 1.261(15) . ?
O19 C38 1.22(2) . ?
O19 Cd3 2.239(12) 3_455 ?
O18 C38 1.42(2) . ?
O21 C45 1.27(2) . ?
O21 Cd2 2.651(14) 3_455 ?
O20 C45 1.16(2) . ?
O20 Cd2 2.271(14) 3_455 ?
N4 C47 1.43(2) . ?
N4 C48 1.46(2) . ?
N4 C46 1.47(2) . ?
N1 C19 1.326(14) . ?
N1 C20 1.357(15) . ?
N1 C22 1.478(13) . ?
N2 C37 1.356(17) . ?
N2 C33 1.361(17) . ?
N2 C32 1.455(15) . ?
N3 C40 1.333(16) . ?
N3 C44 1.348(16) . ?
N3 C39 1.493(15) . ?
C46 H46 0.9300 . ?
C1 C2 1.495(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C2 C3 1.391(17) . ?
C2 C7 1.392(15) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C3 C4 1.375(16) . ?
C3 C8 1.536(16) . ?
C4 C5 1.393(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(18) . ?
C5 C9 1.532(17) . ?
C6 C7 1.383(16) . ?
C6 C10 1.508(17) . ?
C7 H7 0.9300 . ?
C11 C12 1.486(19) . ?
C12 C13 1.35(2) . ?
C12 C12 1.45(2) 2_757 ?
C13 C14 1.41(2) . ?
C13 H13 0.9300 . ?
C14 C14 1.38(3) 2_757 ?
C14 C15 1.49(2) . ?
C16 C17 1.525(16) . ?
C17 C18 1.340(17) . ?
C17 C21 1.391(17) . ?
C18 C19 1.392(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.381(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.528(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.388(15) . ?
C23 C24 1.390(15) . ?
C24 C25 1.406(15) . ?
C24 C30 1.529(16) . ?
C25 C26 1.369(16) . ?
C25 C32 1.534(16) . ?
C26 C27 1.427(16) . ?
C26 C31 1.533(15) . ?
C27 C28 1.426(14) . ?
C27 C39 1.490(15) . ?
C28 C29 1.500(17) . ?
C29 H29A 0.9612 . ?
C29 H29B 0.9583 . ?
C29 H29C 0.9591 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.33(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.42(2) . ?
C35 C38 1.503(13) . ?
C36 C37 1.31(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.37(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 C45 1.53(2) . ?
C43 C44 1.38(2) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
O25 H25A 0.8497 . ?
O25 H25B 0.9695 . ?
O13A C46A 1.18(2) . ?
N4A C47A 1.40(2) . ?
N4A C48A 1.45(2) . ?
N4A C46A 1.49(2) . ?
C46A H46A 0.9300 . ?
C48A H48D 0.9598 . ?
C48A H48E 0.9601 . ?
C48A H48F 0.9601 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9598 . ?
O24 H24A 0.8989 . ?
O24 H24B 0.9929 . ?
O15A O15A 1.29(16) 2_757 ?
O15A H15C 1.0655 . ?
O15A H15D 1.0165 . ?
O22 H22C 0.8500 . ?
O22 H22D 0.9081 . ?
O23 H23A 0.8511 . ?
O23 H23B 0.9044 . ?

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
O17 Cd1 O17 177.0(5) 2_757 . ?
O17 Cd1 O1 85.8(3) 2_757 . ?
O17 Cd1 O1 96.4(3) . . ?
O17 Cd1 O1 96.4(3) 2_757 2_757 ?
O17 Cd1 O1 85.8(3) . 2_757 ?
O1 Cd1 O1 89.4(4) . 2_757 ?
O17 Cd1 O15A 102.0(19) 2_757 . ?
O17 Cd1 O15A 75.0(19) . . ?
O1 Cd1 O15A 144.3(16) . . ?
O1 Cd1 O15A 123.6(19) 2_757 . ?
O17 Cd1 O15A 75.0(19) 2_757 2_757 ?
O17 Cd1 O15A 102.0(19) . 2_757 ?
O1 Cd1 O15A 123.6(19) . 2_757 ?
O1 Cd1 O15A 144.3(16) 2_757 2_757 ?
O15A Cd1 O15A 33(4) . 2_757 ?
O17 Cd1 O15 88.5(3) 2_757 . ?
O17 Cd1 O15 88.5(3) . . ?
O1 Cd1 O15 135.3(2) . . ?
O1 Cd1 O15 135.3(2) 2_757 . ?
O9 Cd2 O20 105.5(5) . 3_545 ?
O9 Cd2 O2 141.3(3) . . ?
O20 Cd2 O2 108.7(4) 3_545 . ?
O9 Cd2 O16 102.0(4) . . ?
O20 Cd2 O16 80.3(4) 3_545 . ?
O2 Cd2 O16 101.2(3) . . ?
O9 Cd2 O1 97.7(3) . . ?
O20 Cd2 O1 154.4(4) 3_545 . ?
O2 Cd2 O1 54.6(3) . . ?
O16 Cd2 O1 84.3(3) . . ?
O9 Cd2 O10 53.6(3) . . ?
O20 Cd2 O10 110.9(4) 3_545 . ?
O2 Cd2 O10 96.6(3) . . ?
O16 Cd2 O10 154.6(4) . . ?
O1 Cd2 O10 91.6(3) . . ?
O9 Cd2 O21 112.6(4) . 3_545 ?
O20 Cd2 O21 50.8(5) 3_545 3_545 ?
O2 Cd2 O21 77.2(4) . 3_545 ?
O16 Cd2 O21 125.1(4) . 3_545 ?
O1 Cd2 O21 128.7(4) . 3_545 ?
O10 Cd2 O21 76.3(4) . 3_545 ?
O9 Cd2 C11 26.7(4) . . ?
O20 Cd2 C11 109.2(5) 3_545 . ?
O2 Cd2 C11 120.9(4) . . ?
O16 Cd2 C11 128.6(4) . . ?
O1 Cd2 C11 96.4(4) . . ?
O10 Cd2 C11 27.0(3) . . ?
O21 Cd2 C11 93.9(5) 3_545 . ?
O9 Cd2 C1 120.8(4) . . ?
O20 Cd2 C1 133.5(4) 3_545 . ?
O2 Cd2 C1 26.9(3) . . ?
O16 Cd2 C1 93.9(3) . . ?
O1 Cd2 C1 27.7(3) . . ?
O10 Cd2 C1 93.9(4) . . ?
O21 Cd2 C1 102.6(4) 3_545 . ?
C11 Cd2 C1 110.1(4) . . ?
O4 Cd3 O19 96.6(4) 1_545 3_545 ?
O4 Cd3 O11' 133.1(7) 1_545 . ?
O19 Cd3 O11' 130.2(7) 3_545 . ?
O4 Cd3 O11 91.7(6) 1_545 . ?
O19 Cd3 O11 139.2(7) 3_545 . ?
O4 Cd3 O14 92.9(4) 1_545 . ?
O19 Cd3 O14 88.8(5) 3_545 . ?
O11' Cd3 O14 91.5(6) . . ?
O11 Cd3 O14 130.7(7) . . ?
O4 Cd3 O13A 93.4(6) 1_545 . ?
O19 Cd3 O13A 66.1(6) 3_545 . ?
O11' Cd3 O13A 101.9(8) . . ?
O14 Cd3 O13A 154.6(6) . . ?
O4 Cd3 O13 81.6(5) 1_545 . ?
O19 Cd3 O13 82.3(5) 3_545 . ?
O11 Cd3 O13 59.5(7) . . ?
O14 Cd3 O13 168.9(5) . . ?
O4 Cd3 O12' 82.0(6) 1_545 . ?
O19 Cd3 O12' 167.6(7) 3_545 . ?
O11' Cd3 O12' 51.7(8) . . ?
O14 Cd3 O12' 103.5(7) . . ?
O13A Cd3 O12' 101.7(8) . . ?
O4 Cd3 O12 102.4(6) 1_545 . ?
O19 Cd3 O12 158.0(6) 3_545 . ?
O11 Cd3 O12 51.8(7) . . ?
O14 Cd3 O12 79.3(6) . . ?
O13 Cd3 O12 111.2(6) . . ?
O4 Cd3 C15 106.1(4) 1_545 . ?
O19 Cd3 C15 152.2(5) 3_545 . ?
O11' Cd3 C15 29.0(7) . . ?
O11 Cd3 C15 27.4(6) . . ?
O14 Cd3 C15 105.6(5) . . ?
O13A Cd3 C15 96.2(6) . . ?
O13 Cd3 C15 85.3(5) . . ?
O12' Cd3 C15 24.4(7) . . ?
O12 Cd3 C15 26.8(6) . . ?
C1 O1 Cd1 120.9(8) . . ?
C1 O1 Cd2 87.3(7) . . ?
Cd1 O1 Cd2 125.4(3) . . ?
C1 O2 Cd2 96.1(7) . . ?
C8 O4 Cd3 124.8(9) . 1_565 ?
C11 O9 Cd2 99.9(8) . . ?
C11 O10 Cd2 84.5(8) . . ?
C15 O11 Cd3 96.4(14) . . ?
C15 O11' Cd3 96.0(13) . . ?
C15 O12 Cd3 80.1(13) . . ?
C15 O12' Cd3 86.8(16) . . ?
C46 O13 Cd3 120.1(14) . . ?
Cd3 O14 H14A 110.1 . . ?
Cd3 O14 H14B 110.1 . . ?
H14A O14 H14B 109.5 . . ?
Cd1 O15 H15A 124.9 . . ?
Cd1 O15 H15B 109.5 . . ?
H15A O15 H15B 114.6 . . ?
C16 O16 Cd2 147.8(8) . . ?
C16 O17 Cd1 132.9(8) . . ?
C38 O19 Cd3 120.0(11) . 3_455 ?
C45 O21 Cd2 82.2(11) . 3_455 ?
C45 O20 Cd2 103.8(13) . 3_455 ?
C47 N4 C48 120(2) . . ?
C47 N4 C46 124(2) . . ?
C48 N4 C46 115.3(19) . . ?
C19 N1 C20 118.0(10) . . ?
C19 N1 C22 120.3(9) . . ?
C20 N1 C22 121.5(9) . . ?
C37 N2 C33 117.6(11) . . ?
C37 N2 C32 121.5(10) . . ?
C33 N2 C32 121.0(10) . . ?
C40 N3 C44 120.7(12) . . ?
C40 N3 C39 120.8(10) . . ?
C44 N3 C39 118.2(9) . . ?
O13 C46 N4 122(2) . . ?
O13 C46 H46 118.9 . . ?
N4 C46 H46 118.9 . . ?
O2 C1 O1 122.0(10) . . ?
O2 C1 C2 118.7(9) . . ?
O1 C1 C2 119.2(10) . . ?
O2 C1 Cd2 57.0(6) . . ?
O1 C1 Cd2 65.1(6) . . ?
C2 C1 Cd2 173.6(8) . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3 C2 C7 118.2(10) . . ?
C3 C2 C1 123.1(10) . . ?
C7 C2 C1 118.4(10) . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 C8 119.5(11) . . ?
C2 C3 C8 120.5(10) . . ?
C3 C4 C5 121.6(12) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.2(11) . . ?
C4 C5 C9 113.1(11) . . ?
C6 C5 C9 127.6(11) . . ?
C7 C6 C5 118.0(11) . . ?
C7 C6 C10 113.3(11) . . ?
C5 C6 C10 128.6(11) . . ?
C6 C7 C2 122.9(11) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
O3 C8 O4 127.4(13) . . ?
O3 C8 C3 116.8(13) . . ?
O4 C8 C3 115.7(11) . . ?
O6 C9 O5 121.6(12) . . ?
O6 C9 C5 119.0(12) . . ?
O5 C9 C5 119.4(12) . . ?
O8 C10 O7 121.4(13) . . ?
O8 C10 C6 121.1(12) . . ?
O7 C10 C6 117.4(12) . . ?
O10 C11 O9 121.7(13) . . ?
O10 C11 C12 119.6(12) . . ?
O9 C11 C12 118.7(11) . . ?
O10 C11 Cd2 68.5(8) . . ?
O9 C11 Cd2 53.3(7) . . ?
C12 C11 Cd2 169.9(9) . . ?
C13 C12 C12 117.7(8) . 2_757 ?
C13 C12 C11 122.7(11) . . ?
C12 C12 C11 119.5(7) 2_757 . ?
C12 C13 C14 124.2(12) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C14 C14 C13 118.1(8) 2_757 . ?
C14 C14 C15 123.6(9) 2_757 . ?
C13 C14 C15 118.3(13) . . ?
O12 C15 O11 119.9(19) . . ?
O12' C15 O11' 118(2) . . ?
O12' C15 C14 125(2) . . ?
O12 C15 C14 120.6(16) . . ?
O11 C15 C14 116.8(16) . . ?
O11' C15 C14 116.2(16) . . ?
O12' C15 Cd3 68.8(15) . . ?
O12 C15 Cd3 73.1(12) . . ?
O11 C15 Cd3 56.1(11) . . ?
O11' C15 Cd3 55.0(11) . . ?
C14 C15 Cd3 161.8(12) . . ?
O16 C16 O17 130.0(11) . . ?
O16 C16 C17 115.1(11) . . ?
O17 C16 C17 114.9(11) . . ?
C18 C17 C21 117.5(11) . . ?
C18 C17 C16 121.5(11) . . ?
C21 C17 C16 120.9(11) . . ?
C17 C18 C19 120.7(11) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N1 C19 C18 122.1(11) . . ?
N1 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
N1 C20 C21 121.1(11) . . ?
N1 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C17 120.3(11) . . ?
C20 C21 H21 119.9 . . ?
C17 C21 H21 119.9 . . ?
N1 C22 C23 116.5(8) . . ?
N1 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
N1 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C28 C23 C24 121.6(9) . . ?
C28 C23 C22 120.3(9) . . ?
C24 C23 C22 117.6(9) . . ?
C23 C24 C25 119.0(10) . . ?
C23 C24 C30 120.2(9) . . ?
C25 C24 C30 120.8(10) . . ?
C26 C25 C24 121.2(11) . . ?
C26 C25 C32 118.8(9) . . ?
C24 C25 C32 119.8(10) . . ?
C25 C26 C27 120.1(10) . . ?
C25 C26 C31 121.5(11) . . ?
C27 C26 C31 118.4(10) . . ?
C28 C27 C26 118.8(10) . . ?
C28 C27 C39 121.0(10) . . ?
C26 C27 C39 120.1(9) . . ?
C23 C28 C27 119.2(10) . . ?
C23 C28 C29 121.9(9) . . ?
C27 C28 C29 118.9(10) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 109.4 . . ?
C28 C29 H29C 108.6 . . ?
H29A C29 H29C 109.4 . . ?
H29B C29 H29C 109.6 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C25 114.1(10) . . ?
N2 C32 H32A 108.7 . . ?
C25 C32 H32A 108.7 . . ?
N2 C32 H32B 108.7 . . ?
C25 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 N2 121.2(13) . . ?
C34 C33 H33 119.4 . . ?
N2 C33 H33 119.4 . . ?
C33 C34 C35 121.0(14) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 117.9(14) . . ?
C34 C35 C38 123.9(15) . . ?
C36 C35 C38 117.0(15) . . ?
C37 C36 C35 118.6(15) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 N2 123.2(14) . . ?
C36 C37 H37 118.4 . . ?
N2 C37 H37 118.4 . . ?
O19 C38 O18 120.0(15) . . ?
O19 C38 C35 117.1(16) . . ?
O18 C38 C35 120.9(16) . . ?
C27 C39 N3 114.8(9) . . ?
C27 C39 H39A 108.6 . . ?
N3 C39 H39A 108.6 . . ?
C27 C39 H39B 108.6 . . ?
N3 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
N3 C40 C41 120.8(13) . . ?
N3 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.4(14) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 118.5(15) . . ?
C43 C42 C45 120.1(15) . . ?
C41 C42 C45 121.1(14) . . ?
C42 C43 C44 120.8(14) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
N3 C44 C43 119.4(12) . . ?
N3 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
O20 C45 O21 123.2(18) . . ?
O20 C45 C42 122.7(17) . . ?
O21 C45 C42 113.8(15) . . ?
H25A O25 H25B 79.9 . . ?
C46A O13A Cd3 117.6(17) . . ?
C47A N4A C48A 125(2) . . ?
C47A N4A C46A 118(2) . . ?
C48A N4A C46A 117.1(19) . . ?
O13A C46A N4A 119(2) . . ?
O13A C46A H46A 120.6 . . ?
N4A C46A H46A 120.6 . . ?
N4A C48A H48D 109.5 . . ?
N4A C48A H48E 107.5 . . ?
H48D C48A H48E 109.5 . . ?
N4A C48A H48F 111.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N4A C47A H47D 108.8 . . ?
N4A C47A H47E 109.9 . . ?
H47D C47A H47E 109.5 . . ?
N4A C47A H47F 109.7 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
H24A O24 H24B 99.4 . . ?
O15A O15A Cd1 74(2) 2_757 . ?
O15A O15A H15C 140.1 2_757 . ?
Cd1 O15A H15C 133.9 . . ?
O15A O15A H15D 100.3 2_757 . ?
Cd1 O15A H15D 104.6 . . ?
H15C O15A H15D 98.4 . . ?
H22C O22 H22D 105.0 . . ?
H23A O23 H23B 83.5 . . ?

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
Cd3 O13 C46 N4 -178.2(18) . . . . ?
C47 N4 C46 O13 -165(3) . . . . ?
C48 N4 C46 O13 2(3) . . . . ?
Cd2 O2 C1 O1 -3.1(12) . . . . ?
Cd2 O2 C1 C2 174.4(9) . . . . ?
Cd1 O1 C1 O2 -127.5(10) . . . . ?
Cd2 O1 C1 O2 2.9(11) . . . . ?
Cd1 O1 C1 C2 55.1(13) . . . . ?
Cd2 O1 C1 C2 -174.6(10) . . . . ?
Cd1 O1 C1 Cd2 -130.3(7) . . . . ?
O2 C1 C2 C3 84.2(15) . . . . ?
O1 C1 C2 C3 -98.2(14) . . . . ?
O2 C1 C2 C7 -89.5(14) . . . . ?
O1 C1 C2 C7 88.1(14) . . . . ?
C7 C2 C3 C4 -1.3(17) . . . . ?
C1 C2 C3 C4 -175.1(10) . . . . ?
C7 C2 C3 C8 -178.9(11) . . . . ?
C1 C2 C3 C8 7.3(17) . . . . ?
C2 C3 C4 C5 -0.7(18) . . . . ?
C8 C3 C4 C5 177.0(12) . . . . ?
C3 C4 C5 C6 1.2(19) . . . . ?
C3 C4 C5 C9 -175.1(11) . . . . ?
C4 C5 C6 C7 0.3(18) . . . . ?
C9 C5 C6 C7 176.0(12) . . . . ?
C4 C5 C6 C10 177.1(13) . . . . ?
C9 C5 C6 C10 -7(2) . . . . ?
C5 C6 C7 C2 -2.4(18) . . . . ?
C10 C6 C7 C2 -179.7(11) . . . . ?
C3 C2 C7 C6 2.9(17) . . . . ?
C1 C2 C7 C6 176.9(11) . . . . ?
Cd3 O4 C8 O3 13(2) 1_565 . . . ?
Cd3 O4 C8 C3 -168.9(8) 1_565 . . . ?
C4 C3 C8 O3 -157.4(14) . . . . ?
C2 C3 C8 O3 20(2) . . . . ?
C4 C3 C8 O4 24.3(18) . . . . ?
C2 C3 C8 O4 -158.0(12) . . . . ?
C4 C5 C9 O6 -23.7(18) . . . . ?
C6 C5 C9 O6 160.4(14) . . . . ?
C4 C5 C9 O5 155.0(13) . . . . ?
C6 C5 C9 O5 -21(2) . . . . ?
C7 C6 C10 O8 12(2) . . . . ?
C5 C6 C10 O8 -165.2(16) . . . . ?
C7 C6 C10 O7 -164.4(13) . . . . ?
C5 C6 C10 O7 19(2) . . . . ?
Cd2 O10 C11 O9 -4.7(14) . . . . ?
Cd2 O10 C11 C12 173.4(12) . . . . ?
Cd2 O9 C11 O10 5.5(16) . . . . ?
Cd2 O9 C11 C12 -172.7(10) . . . . ?
O10 C11 C12 C13 -62.4(19) . . . . ?
O9 C11 C12 C13 115.9(15) . . . . ?
Cd2 C11 C12 C13 80(6) . . . . ?
O10 C11 C12 C12 117.5(17) . . . 2_757 ?
O9 C11 C12 C12 -64(2) . . . 2_757 ?
Cd2 C11 C12 C12 -100(5) . . . 2_757 ?
C12 C12 C13 C14 0(2) 2_757 . . . ?
C11 C12 C13 C14 -179.8(13) . . . . ?
C12 C13 C14 C14 -2(2) . . . 2_757 ?
C12 C13 C14 C15 179.9(14) . . . . ?
Cd3 O12' C15 O11' 26(2) . . . . ?
Cd3 O12' C15 C14 -166.5(16) . . . . ?
Cd3 O12 C15 O11 -32.1(19) . . . . ?
Cd3 O12 C15 C14 166.9(15) . . . . ?
Cd3 O11 C15 O12 38(2) . . . . ?
Cd3 O11 C15 C14 -160.6(13) . . . . ?
Cd3 O11' C15 O12' -30(2) . . . . ?
Cd3 O11' C15 C14 161.5(12) . . . . ?
C14 C14 C15 O12' -47(3) 2_757 . . . ?
C13 C14 C15 O12' 130(2) . . . . ?
C14 C14 C15 O12 41(3) 2_757 . . . ?
C13 C14 C15 O12 -141.6(18) . . . . ?
C14 C14 C15 O11 -121(2) 2_757 . . . ?
C13 C14 C15 O11 57(2) . . . . ?
C14 C14 C15 O11' 120(2) 2_757 . . . ?
C13 C14 C15 O11' -62(2) . . . . ?
C14 C14 C15 Cd3 177(2) 2_757 . . . ?
C13 C14 C15 Cd3 -6(4) . . . . ?
Cd2 O16 C16 O17 16(3) . . . . ?
Cd2 O16 C16 C17 -165.2(12) . . . . ?
Cd1 O17 C16 O16 -3(2) . . . . ?
Cd1 O17 C16 C17 177.7(7) . . . . ?
O16 C16 C17 C18 -6.7(18) . . . . ?
O17 C16 C17 C18 172.3(12) . . . . ?
O16 C16 C17 C21 170.5(12) . . . . ?
O17 C16 C17 C21 -10.5(18) . . . . ?
C21 C17 C18 C19 3.0(19) . . . . ?
C16 C17 C18 C19 -179.7(12) . . . . ?
C20 N1 C19 C18 5.7(18) . . . . ?
C22 N1 C19 C18 179.7(11) . . . . ?
C17 C18 C19 N1 -6(2) . . . . ?
C19 N1 C20 C21 -4(2) . . . . ?
C22 N1 C20 C21 -177.5(12) . . . . ?
N1 C20 C21 C17 1(2) . . . . ?
C18 C17 C21 C20 -1(2) . . . . ?
C16 C17 C21 C20 -178.3(13) . . . . ?
C19 N1 C22 C23 134.5(11) . . . . ?
C20 N1 C22 C23 -51.7(15) . . . . ?
N1 C22 C23 C28 109.3(12) . . . . ?
N1 C22 C23 C24 -78.5(13) . . . . ?
C28 C23 C24 C25 2.0(16) . . . . ?
C22 C23 C24 C25 -170.0(9) . . . . ?
C28 C23 C24 C30 -177.3(11) . . . . ?
C22 C23 C24 C30 10.7(15) . . . . ?
C23 C24 C25 C26 -3.2(17) . . . . ?
C30 C24 C25 C26 176.1(11) . . . . ?
C23 C24 C25 C32 171.3(10) . . . . ?
C30 C24 C25 C32 -9.4(17) . . . . ?
C24 C25 C26 C27 1.4(17) . . . . ?
C32 C25 C26 C27 -173.3(10) . . . . ?
C24 C25 C26 C31 -177.5(11) . . . . ?
C32 C25 C26 C31 7.8(17) . . . . ?
C25 C26 C27 C28 1.7(16) . . . . ?
C31 C26 C27 C28 -179.4(10) . . . . ?
C25 C26 C27 C39 177.5(11) . . . . ?
C31 C26 C27 C39 -3.6(16) . . . . ?
C24 C23 C28 C27 1.0(16) . . . . ?
C22 C23 C28 C27 172.8(9) . . . . ?
C24 C23 C28 C29 -177.8(11) . . . . ?
C22 C23 C28 C29 -6.0(16) . . . . ?
C26 C27 C28 C23 -2.9(16) . . . . ?
C39 C27 C28 C23 -178.7(10) . . . . ?
C26 C27 C28 C29 176.0(11) . . . . ?
C39 C27 C28 C29 0.2(16) . . . . ?
C37 N2 C32 C25 139.7(12) . . . . ?
C33 N2 C32 C25 -40.8(15) . . . . ?
C26 C25 C32 N2 -73.2(14) . . . . ?
C24 C25 C32 N2 112.1(12) . . . . ?
C37 N2 C33 C34 2(2) . . . . ?
C32 N2 C33 C34 -177.2(13) . . . . ?
N2 C33 C34 C35 -5(3) . . . . ?
C33 C34 C35 C36 8(3) . . . . ?
C33 C34 C35 C38 174.5(18) . . . . ?
C34 C35 C36 C37 -7(3) . . . . ?
C38 C35 C36 C37 -174.9(18) . . . . ?
C35 C36 C37 N2 4(3) . . . . ?
C33 N2 C37 C36 -2(2) . . . . ?
C32 N2 C37 C36 177.6(16) . . . . ?
Cd3 O19 C38 O18 -61(2) 3_455 . . . ?
Cd3 O19 C38 C35 134.7(14) 3_455 . . . ?
C34 C35 C38 O19 2(3) . . . . ?
C36 C35 C38 O19 169.0(19) . . . . ?
C34 C35 C38 O18 -161.8(19) . . . . ?
C36 C35 C38 O18 5(3) . . . . ?
C28 C27 C39 N3 -108.7(12) . . . . ?
C26 C27 C39 N3 75.6(13) . . . . ?
C40 N3 C39 C27 -135.0(12) . . . . ?
C44 N3 C39 C27 52.1(15) . . . . ?
C44 N3 C40 C41 -7(2) . . . . ?
C39 N3 C40 C41 179.8(14) . . . . ?
N3 C40 C41 C42 4(2) . . . . ?
C40 C41 C42 C43 0(3) . . . . ?
C40 C41 C42 C45 173.1(16) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C45 C42 C43 C44 -173.3(15) . . . . ?
C40 N3 C44 C43 7(2) . . . . ?
C39 N3 C44 C43 -179.9(12) . . . . ?
C42 C43 C44 N3 -3(2) . . . . ?
Cd2 O20 C45 O21 -2(3) 3_455 . . . ?
Cd2 O20 C45 C42 -176.1(16) 3_455 . . . ?
Cd2 O21 C45 O20 2(2) 3_455 . . . ?
Cd2 O21 C45 C42 176.2(16) 3_455 . . . ?
C43 C42 C45 O20 166(2) . . . . ?
C41 C42 C45 O20 -7(3) . . . . ?
C43 C42 C45 O21 -8(3) . . . . ?
C41 C42 C45 O21 178.5(18) . . . . ?
Cd3 O13A C46A N4A 151(2) . . . . ?
C47A N4A C46A O13A -178(3) . . . . ?
C48A N4A C46A O13A 4(4) . . . . ?

_refine_diff_density_max         2.219
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.135

_shelxl_version_number           2014/6

