# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1834160'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2018-11-27 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            'C14 H32 Cd3 N4 O23'
_chemical_formula_weight         961.63

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4865(6)
_cell_length_b                   13.3852(10)
_cell_length_c                   13.4110(11)
_cell_angle_alpha                90.842(6)
_cell_angle_beta                 100.808(7)
_cell_angle_gamma                97.102(6)
_cell_volume                     1483.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7965
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      29.084

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.230
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11283
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6718
_reflns_number_gt                5526
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0450P)²+2.6018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6718
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.39754(4) 0.23929(2) 0.74254(2) 0.02269(9) Uani 1 1 d . . . . .
Cd02 Cd 0.04174(5) 0.30215(3) 0.37215(3) 0.03324(11) Uani 1 1 d . . . . .
Cd03 Cd 0.91631(4) 0.28110(3) 0.93341(3) 0.03167(10) Uani 1 1 d . . . . .
O004 O 0.6464(4) 0.3065(2) 0.8495(3) 0.0302(7) Uani 1 1 d . . . . .
O005 O 0.5614(4) 0.1173(2) 0.6754(3) 0.0313(7) Uani 1 1 d . . . . .
O006 O 0.7705(4) 0.4319(3) 0.9523(3) 0.0368(8) Uani 1 1 d . . . . .
O007 O 1.1332(4) 0.3676(3) 1.0508(3) 0.0377(8) Uani 1 1 d . . . . .
O008 O 0.0121(4) 0.3894(3) 0.8223(3) 0.0353(8) Uani 1 1 d . . . . .
N009 N 0.4095(4) 0.4183(3) 0.7551(3) 0.0260(8) Uani 1 1 d . . . . .
O010 O 0.5651(4) 0.3141(2) 0.6211(3) 0.0324(8) Uani 1 1 d . . . . .
O011 O 0.4446(4) 0.1277(2) 0.8766(3) 0.0375(9) Uani 1 1 d . . . . .
O012 O 0.3229(5) 0.3335(3) 0.4158(3) 0.0414(9) Uani 1 1 d . . . . .
H01A H 0.357196 0.309686 0.475063 0.062 Uiso 1 1 d R U . . .
O013 O -0.0147(4) 0.1911(3) 0.4878(3) 0.0337(8) Uani 1 1 d . . . . .
O014 O 0.3737(5) -0.0209(3) 0.9366(3) 0.0479(10) Uani 1 1 d . . . . .
O015 O 0.2205(4) 0.2514(3) 0.5858(3) 0.0337(8) Uani 1 1 d . . . . .
N016 N 0.2232(4) 0.0811(3) 0.6939(3) 0.0243(8) Uani 1 1 d . . . . .
O017 O 0.1939(4) 0.2830(2) 0.8303(3) 0.0346(8) Uani 1 1 d . . . . .
O018 O 0.0495(6) 0.4073(3) 0.2380(3) 0.0538(11) Uani 1 1 d . . . . .
H01C H -0.043476 0.425540 0.218155 0.081 Uiso 1 1 d R U . . .
H01D H 0.066494 0.374329 0.187155 0.081 Uiso 1 1 d R U . . .
O019 O 0.8272(5) 0.1379(3) 0.8336(3) 0.0546(12) Uani 1 1 d . . . . .
H01E H 0.907956 0.111154 0.821414 0.082 Uiso 1 1 d R U . . .
H01F H 0.779202 0.153783 0.775450 0.082 Uiso 1 1 d R U . . .
O020 O 0.0943(6) 0.2002(3) 0.2407(3) 0.0538(11) Uani 1 1 d . . . . .
O021 O 0.7815(6) 0.2186(3) 1.0582(3) 0.0543(11) Uani 1 1 d . . . . .
H02A H 0.847787 0.219455 1.114892 0.081 Uiso 1 1 d R U . . .
H02B H 0.747752 0.156099 1.044821 0.081 Uiso 1 1 d R U . . .
O022 O -0.2247(6) 0.2310(4) 0.2740(4) 0.0672(13) Uani 1 1 d . . . . .
O023 O 0.1888(7) 0.0733(3) 0.1865(4) 0.0742(15) Uani 1 1 d . . . . .
O024 O 1.0943(6) 0.1543(4) 0.9906(4) 0.0644(13) Uani 1 1 d . . . . .
H02C H 1.039984 0.102298 1.009752 0.097 Uiso 1 1 d R U . . .
H02D H 1.161026 0.177018 1.044538 0.097 Uiso 1 1 d R U . . .
C025 C 0.4748(6) 0.4660(4) 0.6688(4) 0.0352(12) Uani 1 1 d . . . . .
H02E H 0.507842 0.537220 0.685367 0.042 Uiso 1 1 calc R U . . .
H02F H 0.389536 0.459892 0.608915 0.042 Uiso 1 1 calc R U . . .
C026 C 0.2066(6) 0.0258(4) 0.7877(4) 0.0294(10) Uani 1 1 d . . . . .
H02G H 0.187195 -0.045935 0.770868 0.035 Uiso 1 1 calc R U . . .
H02H H 0.113065 0.044194 0.812033 0.035 Uiso 1 1 calc R U . . .
C027 C 0.6175(6) 0.4192(4) 0.6446(5) 0.0380(12) Uani 1 1 d . . . . .
H02I H 0.654104 0.451179 0.587080 0.046 Uiso 1 1 calc R U . . .
H02J H 0.706418 0.427900 0.702442 0.046 Uiso 1 1 calc R U . . .
C028 C 0.4719(6) 0.0173(4) 0.6627(4) 0.0347(12) Uani 1 1 d . . . . .
H02K H 0.485884 -0.015359 0.727360 0.042 Uiso 1 1 calc R U . . .
H02L H 0.513624 -0.022666 0.615075 0.042 Uiso 1 1 calc R U . . .
C029 C 0.1442(6) 0.3645(3) 0.8064(4) 0.0264(10) Uani 1 1 d . . . . .
O030 O 0.2065(6) 0.1005(4) 0.3482(4) 0.0663(13) Uani 1 1 d . . . . .
C031 C 0.2957(6) 0.0226(3) 0.6242(4) 0.0295(10) Uani 1 1 d . . . . .
H03A H 0.282469 0.053204 0.558572 0.035 Uiso 1 1 calc R U . . .
H03B H 0.238419 -0.045251 0.614784 0.035 Uiso 1 1 calc R U . . .
N032 N 0.1648(6) 0.1241(3) 0.2603(4) 0.0433(12) Uani 1 1 d . . . . .
C033 C 0.2436(6) 0.4409(3) 0.7517(4) 0.0317(11) Uani 1 1 d . . . . .
H03C H 0.189784 0.442203 0.681323 0.038 Uiso 1 1 calc R U . . .
H03D H 0.247756 0.507391 0.782580 0.038 Uiso 1 1 calc R U . . .
C035 C 0.5120(6) 0.4523(4) 0.8539(4) 0.0350(12) Uani 1 1 d . . . . .
H03E H 0.445136 0.447624 0.905331 0.042 Uiso 1 1 calc R U . . .
H03F H 0.553590 0.522758 0.850376 0.042 Uiso 1 1 calc R U . . .
O036 O -0.2629(7) 0.3395(4) 0.3768(4) 0.0823(17) Uani 1 1 d . . . . .
C037 C 0.3539(6) 0.0471(3) 0.8722(4) 0.0300(10) Uani 1 1 d . . . . .
C038 C 0.6232(6) 0.1519(4) 0.5879(4) 0.0382(12) Uani 1 1 d . . . . .
H03G H 0.536653 0.145718 0.528683 0.046 Uiso 1 1 calc R U . . .
H03H H 0.705142 0.111570 0.574920 0.046 Uiso 1 1 calc R U . . .
O039 O -0.4700(7) 0.2557(5) 0.2820(6) 0.104(2) Uani 1 1 d . . . . .
N040 N -0.3280(7) 0.2709(4) 0.3086(4) 0.0474(12) Uani 1 1 d . . . . .
C041 C 0.0942(6) 0.1900(3) 0.5656(4) 0.0278(10) Uani 1 1 d . . . . .
C042 C 0.0679(5) 0.1082(4) 0.6396(4) 0.0287(10) Uani 1 1 d . . . . .
H04A H 0.007780 0.131431 0.688273 0.034 Uiso 1 1 calc R U . . .
H04B H 0.004366 0.049059 0.603078 0.034 Uiso 1 1 calc R U . . .
C043 C 0.6945(6) 0.2595(4) 0.6079(4) 0.0355(12) Uani 1 1 d . . . . .
H04C H 0.778285 0.266521 0.668589 0.043 Uiso 1 1 calc R U . . .
H04D H 0.741696 0.284493 0.551100 0.043 Uiso 1 1 calc R U . . .
C044 C 0.6539(6) 0.3936(3) 0.8874(4) 0.0274(10) Uani 1 1 d . . . . .
O047 O -0.5845(6) 0.2703(5) 0.0587(5) 0.0830(17) Uani 1 1 d G . . . .
H04E H -0.518988 0.263493 0.019064 0.125 Uiso 1 1 d G U . . .
H04F H -0.525980 0.300080 0.111797 0.125 Uiso 1 1 d G U . . .
H01B H 0.373(8) 0.304(5) 0.373(5) 0.05(2) Uiso 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
Cd01 O011 2.363(3) . ?
Cd01 O015 2.364(3) . ?
Cd01 O004 2.384(3) . ?
Cd01 N009 2.387(4) . ?
Cd01 O017 2.389(3) . ?
Cd01 N016 2.433(4) . ?
Cd01 O010 2.498(3) . ?
Cd01 O005 2.530(3) . ?
Cd02 O013 2.239(3) . ?
Cd02 O018 2.306(4) . ?
Cd02 O012 2.331(4) . ?
Cd02 O020 2.355(4) . ?
Cd02 O022 2.463(5) . ?
Cd03 O008 2.283(4) 1_655 ?
Cd03 O019 2.285(4) . ?
Cd03 O021 2.309(4) . ?
Cd03 O007 2.354(3) . ?
Cd03 O004 2.422(3) . ?
Cd03 O024 2.447(5) . ?
Cd03 O006 2.528(4) . ?
O004 C044 1.254(5) . ?
O005 C038 1.432(6) . ?
O005 C028 1.446(6) . ?
O006 C044 1.240(6) . ?
O008 C029 1.262(6) . ?
N009 C033 1.469(6) . ?
N009 C035 1.473(6) . ?
N009 C025 1.494(6) . ?
O010 C043 1.429(6) . ?
O010 C027 1.434(6) . ?
O011 C037 1.239(6) . ?
O013 C041 1.259(6) . ?
O014 C037 1.268(6) . ?
O015 C041 1.251(6) . ?
N016 C042 1.471(6) . ?
N016 C031 1.476(6) . ?
N016 C026 1.489(6) . ?
O017 C029 1.242(6) . ?
O020 N032 1.251(6) . ?
O022 N040 1.236(6) . ?
O023 N032 1.254(6) . ?
C025 C027 1.514(7) . ?
C026 C037 1.516(6) . ?
C028 C031 1.499(7) . ?
C029 C033 1.528(6) . ?
O030 N032 1.223(7) . ?
C035 C044 1.521(7) . ?
O036 N040 1.282(7) . ?
C038 C043 1.491(7) . ?
O039 N040 1.182(7) . ?
C041 C042 1.513(7) . ?

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
O011 Cd01 O015 140.26(12) . . ?
O011 Cd01 O004 73.37(12) . . ?
O015 Cd01 O004 145.71(12) . . ?
O011 Cd01 N009 127.59(13) . . ?
O015 Cd01 N009 85.08(13) . . ?
O004 Cd01 N009 71.26(12) . . ?
O011 Cd01 O017 82.80(13) . . ?
O015 Cd01 O017 89.74(12) . . ?
O004 Cd01 O017 104.50(12) . . ?
N009 Cd01 O017 70.32(12) . . ?
O011 Cd01 N016 71.55(12) . . ?
O015 Cd01 N016 69.05(12) . . ?
O004 Cd01 N016 141.48(12) . . ?
N009 Cd01 N016 145.38(13) . . ?
O017 Cd01 N016 86.43(12) . . ?
O011 Cd01 O010 133.50(13) . . ?
O015 Cd01 O010 72.82(12) . . ?
O004 Cd01 O010 76.28(12) . . ?
N009 Cd01 O010 71.67(12) . . ?
O017 Cd01 O010 139.24(11) . . ?
N016 Cd01 O010 118.77(12) . . ?
O011 Cd01 O005 77.10(13) . . ?
O015 Cd01 O005 95.21(12) . . ?
O004 Cd01 O005 85.47(11) . . ?
N009 Cd01 O005 135.47(12) . . ?
O017 Cd01 O005 154.01(11) . . ?
N016 Cd01 O005 71.73(11) . . ?
O010 Cd01 O005 66.08(11) . . ?
O013 Cd02 O018 169.07(15) . . ?
O013 Cd02 O012 101.44(13) . . ?
O018 Cd02 O012 89.22(16) . . ?
O013 Cd02 O020 103.33(14) . . ?
O018 Cd02 O020 75.19(14) . . ?
O012 Cd02 O020 83.68(16) . . ?
O013 Cd02 O022 84.62(15) . . ?
O018 Cd02 O022 84.58(18) . . ?
O012 Cd02 O022 157.73(15) . . ?
O020 Cd02 O022 74.05(16) . . ?
O008 Cd03 O019 102.05(15) 1_655 . ?
O008 Cd03 O021 160.77(14) 1_655 . ?
O019 Cd03 O021 91.55(16) . . ?
O008 Cd03 O007 83.07(13) 1_655 . ?
O019 Cd03 O007 145.29(14) . . ?
O021 Cd03 O007 93.52(14) . . ?
O008 Cd03 O004 87.43(12) 1_655 . ?
O019 Cd03 O004 76.24(13) . . ?
O021 Cd03 O004 82.62(15) . . ?
O007 Cd03 O004 138.46(12) . . ?
O008 Cd03 O024 113.46(15) 1_655 . ?
O019 Cd03 O024 71.69(15) . . ?
O021 Cd03 O024 83.57(17) . . ?
O007 Cd03 O024 74.81(14) . . ?
O004 Cd03 O024 144.57(14) . . ?
O008 Cd03 O006 77.83(12) 1_655 . ?
O019 Cd03 O006 128.60(13) . . ?
O021 Cd03 O006 83.07(14) . . ?
O007 Cd03 O006 86.10(12) . . ?
O004 Cd03 O006 52.36(11) . . ?
O024 Cd03 O006 155.90(14) . . ?
C044 O004 Cd01 116.9(3) . . ?
C044 O004 Cd03 94.8(3) . . ?
Cd01 O004 Cd03 148.25(14) . . ?
C038 O005 C028 114.6(4) . . ?
C038 O005 Cd01 113.2(3) . . ?
C028 O005 Cd01 110.1(3) . . ?
C044 O006 Cd03 90.1(3) . . ?
C029 O008 Cd03 108.6(3) . 1_455 ?
C033 N009 C035 110.3(4) . . ?
C033 N009 C025 109.7(4) . . ?
C035 N009 C025 111.7(4) . . ?
C033 N009 Cd01 107.2(3) . . ?
C035 N009 Cd01 107.2(3) . . ?
C025 N009 Cd01 110.7(3) . . ?
C043 O010 C027 112.7(4) . . ?
C043 O010 Cd01 114.5(3) . . ?
C027 O010 Cd01 111.4(3) . . ?
C037 O011 Cd01 118.5(3) . . ?
C041 O013 Cd02 115.5(3) . . ?
C041 O015 Cd01 118.1(3) . . ?
C042 N016 C031 109.4(4) . . ?
C042 N016 C026 112.4(4) . . ?
C031 N016 C026 111.5(4) . . ?
C042 N016 Cd01 106.2(3) . . ?
C031 N016 Cd01 108.8(3) . . ?
C026 N016 Cd01 108.4(3) . . ?
C029 O017 Cd01 114.4(3) . . ?
N032 O020 Cd02 120.7(4) . . ?
N040 O022 Cd02 107.3(4) . . ?
N009 C025 C027 113.0(4) . . ?
N016 C026 C037 113.5(4) . . ?
O010 C027 C025 107.6(4) . . ?
O005 C028 C031 110.4(4) . . ?
O017 C029 O008 124.4(5) . . ?
O017 C029 C033 119.8(4) . . ?
O008 C029 C033 115.9(4) . . ?
N016 C031 C028 112.6(4) . . ?
O030 N032 O020 120.7(5) . . ?
O030 N032 O023 122.1(5) . . ?
O020 N032 O023 117.3(5) . . ?
N009 C033 C029 113.1(4) . . ?
N009 C035 C044 114.8(4) . . ?
O011 C037 O014 123.9(4) . . ?
O011 C037 C026 120.3(4) . . ?
O014 C037 C026 115.9(4) . . ?
O005 C038 C043 108.3(4) . . ?
O039 N040 O022 127.5(6) . . ?
O039 N040 O036 120.8(6) . . ?
O022 N040 O036 111.5(6) . . ?
O015 C041 O013 124.8(5) . . ?
O015 C041 C042 118.3(4) . . ?
O013 C041 C042 116.8(4) . . ?
N016 C042 C041 111.0(4) . . ?
O010 C043 C038 106.5(4) . . ?
O006 C044 O004 122.4(4) . . ?
O006 C044 C035 119.4(4) . . ?
O004 C044 C035 118.2(4) . . ?

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
C033 N009 C025 C027 -160.3(4) . . . . ?
C035 N009 C025 C027 77.1(5) . . . . ?
Cd01 N009 C025 C027 -42.3(5) . . . . ?
C042 N016 C026 C037 -147.3(4) . . . . ?
C031 N016 C026 C037 89.4(5) . . . . ?
Cd01 N016 C026 C037 -30.3(4) . . . . ?
C043 O010 C027 C025 -173.5(4) . . . . ?
Cd01 O010 C027 C025 -43.2(5) . . . . ?
N009 C025 C027 O010 58.3(6) . . . . ?
C038 O005 C028 C031 -90.8(5) . . . . ?
Cd01 O005 C028 C031 38.1(5) . . . . ?
Cd01 O017 C029 O008 160.8(4) . . . . ?
Cd01 O017 C029 C033 -17.6(5) . . . . ?
Cd03 O008 C029 O017 13.8(6) 1_455 . . . ?
Cd03 O008 C029 C033 -167.7(3) 1_455 . . . ?
C042 N016 C031 C028 163.6(4) . . . . ?
C026 N016 C031 C028 -71.5(5) . . . . ?
Cd01 N016 C031 C028 48.1(5) . . . . ?
O005 C028 C031 N016 -60.1(6) . . . . ?
Cd02 O020 N032 O030 0.7(7) . . . . ?
Cd02 O020 N032 O023 180.0(4) . . . . ?
C035 N009 C033 C029 -79.9(5) . . . . ?
C025 N009 C033 C029 156.7(4) . . . . ?
Cd01 N009 C033 C029 36.4(5) . . . . ?
O017 C029 C033 N009 -14.0(6) . . . . ?
O008 C029 C033 N009 167.5(4) . . . . ?
C033 N009 C035 C044 152.4(4) . . . . ?
C025 N009 C035 C044 -85.4(5) . . . . ?
Cd01 N009 C035 C044 36.1(5) . . . . ?
Cd01 O011 C037 O014 175.7(4) . . . . ?
Cd01 O011 C037 C026 -5.9(6) . . . . ?
N016 C026 C037 O011 26.1(7) . . . . ?
N016 C026 C037 O014 -155.4(4) . . . . ?
C028 O005 C038 C043 173.4(4) . . . . ?
Cd01 O005 C038 C043 46.0(5) . . . . ?
Cd02 O022 N040 O039 -179.3(7) . . . . ?
Cd02 O022 N040 O036 4.8(6) . . . . ?
Cd01 O015 C041 O013 175.9(4) . . . . ?
Cd01 O015 C041 C042 -3.7(6) . . . . ?
Cd02 O013 C041 O015 7.0(6) . . . . ?
Cd02 O013 C041 C042 -173.4(3) . . . . ?
C031 N016 C042 C041 -73.2(5) . . . . ?
C026 N016 C042 C041 162.4(4) . . . . ?
Cd01 N016 C042 C041 44.0(4) . . . . ?
O015 C041 C042 N016 -29.4(6) . . . . ?
O013 C041 C042 N016 151.0(4) . . . . ?
C027 O010 C043 C038 178.0(4) . . . . ?
Cd01 O010 C043 C038 49.3(5) . . . . ?
O005 C038 C043 O010 -62.5(5) . . . . ?
Cd03 O006 C044 O004 5.2(5) . . . . ?
Cd03 O006 C044 C035 -176.4(4) . . . . ?
Cd01 O004 C044 O006 172.3(4) . . . . ?
Cd03 O004 C044 O006 -5.5(5) . . . . ?
Cd01 O004 C044 C035 -6.1(6) . . . . ?
Cd03 O004 C044 C035 176.1(4) . . . . ?
N009 C035 C044 O006 159.8(4) . . . . ?
N009 C035 C044 O004 -21.7(7) . . . . ?

_refine_diff_density_max         1.177
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1834163'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2018-11-27 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            'C26 H38 Cd2 N4 O15'
_chemical_formula_weight         871.42

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

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

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

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

_cell_length_a                   22.7079(10)
_cell_length_b                   16.2566(10)
_cell_length_c                   18.0067(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.003(2)
_cell_angle_gamma                90
_cell_volume                     6501.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.384
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52098
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8110
_reflns_number_gt                7609
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0495P)²+84.9970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8110
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.009
_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 0.30961(2) 0.32073(2) 0.06616(2) 0.01071(8) Uani 1 1 d . . . . .
Cd2 Cd 0.33958(2) 0.48199(2) 0.36744(2) 0.01459(8) Uani 1 1 d . . . . .
O7 O 0.26258(13) 0.70739(17) 0.43893(15) 0.0157(5) Uani 1 1 d . . . . .
O8 O 0.32499(13) 0.60532(17) 0.42961(16) 0.0168(5) Uani 1 1 d . . . . .
O1 O 0.37341(13) 0.43135(18) 0.10655(16) 0.0157(5) Uani 1 1 d . . . . .
H1A H 0.368081 0.449278 0.149881 0.024 Uiso 1 1 d R U . . .
O2 O 0.32204(14) 0.29216(18) 0.19161(16) 0.0194(6) Uani 1 1 d . . . . .
O3 O 0.33853(15) 0.41546(18) 0.24671(16) 0.0223(6) Uani 1 1 d . . . . .
O13 O 0.36450(13) 0.45245(17) 0.49830(15) 0.0162(5) Uani 1 1 d . . . . .
O11 O 0.45200(14) 0.50327(19) 0.40068(18) 0.0222(6) Uani 1 1 d . . . . .
O12 O 0.3877(2) 0.3568(2) 0.5870(2) 0.0495(12) Uani 1 1 d . . . . .
O4 O 0.2327(2) 0.2511(3) 0.4195(3) 0.0429(10) Uani 1 1 d G . . . .
H4A H 0.198410 0.228098 0.413818 0.064 Uiso 1 1 d G U . . .
N1 N 0.72990(14) -0.0890(2) 0.05715(18) 0.0146(6) Uani 1 1 d . . . . .
O10 O 0.37899(17) 0.5842(2) 0.28604(19) 0.0294(7) Uani 1 1 d . . . . .
O5 O 0.24685(15) 0.41364(19) 0.36800(17) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.39177(15) 0.2407(2) 0.0613(2) 0.0216(7) Uani 1 1 d . . . . .
N4 N 0.25712(19) 0.5562(2) 0.28768(19) 0.0219(7) Uani 1 1 d . . . . .
N3 N 0.38434(15) 0.3469(2) 0.38536(18) 0.0144(6) Uani 1 1 d . . . . .
C14 C 0.35146(19) 0.2941(2) 0.3243(2) 0.0176(7) Uani 1 1 d . . . . .
H14A H 0.314377 0.275593 0.337618 0.021 Uiso 1 1 calc R U . . .
H14B H 0.375616 0.245913 0.319603 0.021 Uiso 1 1 calc R U . . .
C29 C 0.37794(18) 0.3796(2) 0.5202(2) 0.0166(7) Uani 1 1 d . . . . .
C25 C 0.27778(18) 0.6448(2) 0.4049(2) 0.0146(7) Uani 1 1 d . . . . .
C13 C 0.33660(18) 0.3386(2) 0.2482(2) 0.0155(7) Uani 1 1 d . . . . .
C21 C 0.2778(3) 0.5995(3) 0.2254(2) 0.0313(11) Uani 1 1 d . . . . .
H21A H 0.247100 0.638317 0.201710 0.038 Uiso 1 1 calc R U . . .
H21B H 0.283330 0.559885 0.187139 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2107(2) 0.4948(3) 0.2571(3) 0.0282(10) Uani 1 1 d . . . . .
H27A H 0.221922 0.467204 0.214365 0.034 Uiso 1 1 calc R U . . .
H27B H 0.172808 0.522854 0.238639 0.034 Uiso 1 1 calc R U . . .
C16 C 0.44741(18) 0.3561(3) 0.3765(2) 0.0183(7) Uani 1 1 d . . . . .
H16A H 0.447628 0.366518 0.323472 0.022 Uiso 1 1 calc R U . . .
H16B H 0.468806 0.304995 0.390779 0.022 Uiso 1 1 calc R U . . .
C17 C 0.48010(19) 0.4255(3) 0.4243(2) 0.0216(8) Uani 1 1 d . . . . .
H17A H 0.479477 0.415916 0.477292 0.026 Uiso 1 1 calc R U . . .
H17B H 0.521784 0.426735 0.419196 0.026 Uiso 1 1 calc R U . . .
C11 C 0.42107(19) 0.2434(3) 0.0047(3) 0.0256(9) Uani 1 1 d . . . . .
H11 H 0.408511 0.280269 -0.034963 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4112(2) 0.1870(3) 0.1180(4) 0.0373(12) Uani 1 1 d . . . . .
H12 H 0.390921 0.185095 0.157864 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6317(2) -0.0577(3) 0.0777(3) 0.0336(12) Uani 1 1 d . . . . .
H2 H 0.599006 -0.073296 0.098210 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3358(3) 0.6447(3) 0.2535(3) 0.0332(12) Uani 1 1 d . . . . .
H20A H 0.348594 0.672566 0.211835 0.040 Uiso 1 1 calc R U . . .
H20B H 0.331005 0.685345 0.291225 0.040 Uiso 1 1 calc R U . . .
C1 C 0.68197(18) -0.1093(3) 0.0847(3) 0.0220(8) Uani 1 1 d . . . . .
H1 H 0.681766 -0.159475 0.109385 0.026 Uiso 1 1 calc R U . . .
O6 O 0.1516(2) 0.3972(3) 0.3060(3) 0.0582(14) Uani 1 1 d . . . . .
C5 C 0.7287(2) -0.0158(3) 0.0213(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.762173 -0.000536 0.002369 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2328(2) 0.6146(3) 0.3360(2) 0.0204(8) Uani 1 1 d . . . . .
H26A H 0.199580 0.588397 0.353131 0.025 Uiso 1 1 calc R U . . .
H26B H 0.216695 0.661743 0.305449 0.025 Uiso 1 1 calc R U . . .
C00N C 0.38103(19) 0.3142(2) 0.4607(2) 0.0163(7) Uani 1 1 d . . . . .
H00A H 0.416098 0.280005 0.478775 0.020 Uiso 1 1 calc R U . . .
H00B H 0.345734 0.279325 0.455429 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4704(2) 0.1922(4) 0.0032(3) 0.0382(14) Uani 1 1 d . . . . .
H10 H 0.490285 0.195040 -0.036957 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2020(2) 0.4307(3) 0.3156(3) 0.0308(10) Uani 1 1 d . . . . .
C3 C 0.6310(2) 0.0170(3) 0.0399(3) 0.0347(12) Uani 1 1 d . . . . .
C8 C 0.4894(2) 0.1365(3) 0.0629(4) 0.0416(15) Uani 1 1 d . . . . .
C9 C 0.4591(2) 0.1350(3) 0.1203(5) 0.0478(17) Uani 1 1 d . . . . .
H9 H 0.470669 0.099050 0.160918 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4761(2) 0.5412(3) 0.3414(3) 0.0331(11) Uani 1 1 d . . . . .
H18A H 0.475175 0.502790 0.299913 0.040 Uiso 1 1 calc R U . . .
H18B H 0.517478 0.557837 0.360551 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6804(2) 0.0374(3) 0.0115(3) 0.0329(11) Uani 1 1 d . . . . .
H4 H 0.681430 0.086743 -0.014327 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4380(3) 0.6144(3) 0.3146(3) 0.0357(12) Uani 1 1 d . . . . .
H19A H 0.438069 0.652263 0.356229 0.043 Uiso 1 1 calc R U . . .
H19B H 0.453054 0.642870 0.275037 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5803(2) 0.0778(3) 0.0274(3) 0.0339(11) Uani 1 1 d . . . . .
H6 H 0.576851 0.115918 -0.011777 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5407(2) 0.0776(3) 0.0713(4) 0.0361(11) Uani 1 1 d . . . . .
H7 H 0.544992 0.038564 0.109848 0.043 Uiso 1 1 calc R U . . .
O35 O 0.5699(3) 0.2045(3) -0.1385(3) 0.0644(15) Uani 1 1 d G . . . .
H35A H 0.579182 0.253201 -0.123200 0.097 Uiso 1 1 d G U . . .
H35B H 0.602594 0.183936 -0.145826 0.097 Uiso 1 1 d G U . . .
O37 O 0.5474(4) -0.0101(7) 0.2430(5) 0.164(5) Uani 1 1 d G . . . .
H37A H 0.580182 0.013642 0.239902 0.247 Uiso 1 1 d G U . . .
H37B H 0.554407 -0.060143 0.255363 0.247 Uiso 1 1 d G U . . .
O38 O 0.5651(2) -0.1835(3) 0.1726(3) 0.0728(11) Uani 1 1 d . . . . .
H1B H 0.373(3) 0.468(4) 0.078(4) 0.040(19) Uiso 1 1 d . . . . .
H4B H 0.230(4) 0.295(5) 0.408(5) 0.05(2) Uiso 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 O2 2.266(3) . ?
Cd1 N2 2.292(3) . ?
Cd1 N1 2.310(3) 3_455 ?
Cd1 O1 2.329(3) . ?
Cd1 O7 2.362(3) 6_565 ?
Cd1 O7 2.455(3) 4_545 ?
Cd2 O8 2.353(3) . ?
Cd2 O13 2.356(3) . ?
Cd2 O5 2.383(3) . ?
Cd2 N3 2.413(3) . ?
Cd2 O3 2.424(3) . ?
Cd2 N4 2.430(4) . ?
Cd2 O10 2.501(3) . ?
Cd2 O11 2.522(3) . ?
O7 C25 1.272(5) . ?
O8 C25 1.249(5) . ?
O1 H1A 0.8646 . ?
O1 H1B 0.78(7) . ?
O2 C13 1.256(5) . ?
O3 C13 1.251(5) . ?
O13 C29 1.265(5) . ?
O11 C18 1.436(5) . ?
O11 C17 1.441(5) . ?
O12 C29 1.235(5) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.75(8) . ?
N1 C1 1.328(5) . ?
N1 C5 1.350(5) . ?
O10 C19 1.419(7) . ?
O10 C20 1.426(6) . ?
O5 C28 1.267(6) . ?
N2 C11 1.329(6) . ?
N2 C12 1.346(6) . ?
N4 C27 1.472(6) . ?
N4 C26 1.471(5) . ?
N4 C21 1.481(6) . ?
N3 C14 1.470(5) . ?
N3 C00N 1.474(5) . ?
N3 C16 1.481(5) . ?
C14 C13 1.524(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C29 C00N 1.521(5) . ?
C25 C26 1.516(5) . ?
C21 C20 1.502(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C27 C28 1.523(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 C17 1.516(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C11 C10 1.400(6) . ?
C11 H11 0.9300 . ?
C12 C9 1.372(7) . ?
C12 H12 0.9300 . ?
C2 C3 1.391(9) . ?
C2 C1 1.401(6) . ?
C2 H2 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C1 H1 0.9300 . ?
O6 C28 1.248(7) . ?
C5 C4 1.379(6) . ?
C5 H5 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C10 C8 1.404(9) . ?
C10 H10 0.9300 . ?
C3 C4 1.367(8) . ?
C3 C6 1.498(7) . ?
C8 C9 1.356(10) . ?
C8 C7 1.492(7) . ?
C9 H9 0.9300 . ?
C18 C19 1.491(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C4 H4 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C6 C7 1.316(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O35 H35A 0.8498 . ?
O35 H35B 0.8502 . ?
O37 H37A 0.8500 . ?
O37 H37B 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
O2 Cd1 N2 89.33(13) . . ?
O2 Cd1 N1 97.68(11) . 3_455 ?
N2 Cd1 N1 172.16(13) . 3_455 ?
O2 Cd1 O1 84.63(10) . . ?
N2 Cd1 O1 89.54(11) . . ?
N1 Cd1 O1 87.64(11) 3_455 . ?
O2 Cd1 O7 149.85(10) . 6_565 ?
N2 Cd1 O7 93.45(12) . 6_565 ?
N1 Cd1 O7 82.26(10) 3_455 6_565 ?
O1 Cd1 O7 125.36(10) . 6_565 ?
O2 Cd1 O7 80.05(10) . 4_545 ?
N2 Cd1 O7 96.60(11) . 4_545 ?
N1 Cd1 O7 88.10(11) 3_455 4_545 ?
O1 Cd1 O7 163.40(10) . 4_545 ?
O7 Cd1 O7 69.81(10) 6_565 4_545 ?
O8 Cd2 O13 74.10(10) . . ?
O8 Cd2 O5 100.56(10) . . ?
O13 Cd2 O5 85.95(10) . . ?
O8 Cd2 N3 143.98(10) . . ?
O13 Cd2 N3 70.97(10) . . ?
O5 Cd2 N3 85.59(11) . . ?
O8 Cd2 O3 146.18(10) . . ?
O13 Cd2 O3 139.62(10) . . ?
O5 Cd2 O3 87.24(11) . . ?
N3 Cd2 O3 68.85(10) . . ?
O8 Cd2 N4 71.99(10) . . ?
O13 Cd2 N4 133.44(11) . . ?
O5 Cd2 N4 70.19(12) . . ?
N3 Cd2 N4 141.46(11) . . ?
O3 Cd2 N4 80.14(11) . . ?
O8 Cd2 O10 79.38(10) . . ?
O13 Cd2 O10 132.92(11) . . ?
O5 Cd2 O10 137.43(12) . . ?
N3 Cd2 O10 119.39(11) . . ?
O3 Cd2 O10 73.07(11) . . ?
N4 Cd2 O10 69.48(13) . . ?
O8 Cd2 O11 90.34(10) . . ?
O13 Cd2 O11 76.69(10) . . ?
O5 Cd2 O11 156.18(10) . . ?
N3 Cd2 O11 73.48(11) . . ?
O3 Cd2 O11 95.45(11) . . ?
N4 Cd2 O11 133.61(12) . . ?
O10 Cd2 O11 65.17(12) . . ?
C25 O7 Cd1 101.5(2) . 6_566 ?
C25 O7 Cd1 145.9(3) . 4 ?
Cd1 O7 Cd1 110.19(10) 6_566 4 ?
C25 O8 Cd2 117.6(2) . . ?
Cd1 O1 H1A 110.3 . . ?
Cd1 O1 H1B 117(5) . . ?
H1A O1 H1B 110.7 . . ?
C13 O2 Cd1 130.0(3) . . ?
C13 O3 Cd2 114.9(3) . . ?
C29 O13 Cd2 119.6(2) . . ?
C18 O11 C17 112.5(3) . . ?
C18 O11 Cd2 113.9(3) . . ?
C17 O11 Cd2 108.3(2) . . ?
H4A O4 H4B 112.3 . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Cd1 120.5(3) . 3_545 ?
C5 N1 Cd1 122.1(3) . 3_545 ?
C19 O10 C20 115.2(4) . . ?
C19 O10 Cd2 116.3(3) . . ?
C20 O10 Cd2 113.6(3) . . ?
C28 O5 Cd2 118.0(3) . . ?
C11 N2 C12 117.8(4) . . ?
C11 N2 Cd1 123.5(3) . . ?
C12 N2 Cd1 118.6(3) . . ?
C27 N4 C26 109.3(4) . . ?
C27 N4 C21 110.7(4) . . ?
C26 N4 C21 111.0(3) . . ?
C27 N4 Cd2 106.7(2) . . ?
C26 N4 Cd2 108.0(2) . . ?
C21 N4 Cd2 110.9(3) . . ?
C14 N3 C00N 111.2(3) . . ?
C14 N3 C16 109.3(3) . . ?
C00N N3 C16 111.8(3) . . ?
C14 N3 Cd2 107.3(2) . . ?
C00N N3 Cd2 110.5(2) . . ?
C16 N3 Cd2 106.5(2) . . ?
N3 C14 C13 112.2(3) . . ?
N3 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O12 C29 O13 124.6(4) . . ?
O12 C29 C00N 116.8(4) . . ?
O13 C29 C00N 118.6(3) . . ?
O8 C25 O7 122.6(4) . . ?
O8 C25 C26 120.5(3) . . ?
O7 C25 C26 116.7(3) . . ?
O3 C13 O2 126.0(4) . . ?
O3 C13 C14 119.4(3) . . ?
O2 C13 C14 114.6(3) . . ?
N4 C21 C20 111.8(4) . . ?
N4 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
N4 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N4 C27 C28 113.1(4) . . ?
N4 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N4 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N3 C16 C17 112.6(3) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.0 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.8 . . ?
O11 C17 C16 110.5(3) . . ?
O11 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
O11 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N2 C11 C10 121.7(5) . . ?
N2 C11 H11 119.2 . . ?
C10 C11 H11 119.1 . . ?
N2 C12 C9 123.7(6) . . ?
N2 C12 H12 118.2 . . ?
C9 C12 H12 118.1 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O10 C20 C21 106.3(4) . . ?
O10 C20 H20A 110.5 . . ?
C21 C20 H20A 110.4 . . ?
O10 C20 H20B 110.4 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N4 C26 C25 114.9(3) . . ?
N4 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
N4 C26 H26B 108.6 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N3 C00N C29 114.5(3) . . ?
N3 C00N H00A 108.7 . . ?
C29 C00N H00A 108.6 . . ?
N3 C00N H00B 108.7 . . ?
C29 C00N H00B 108.6 . . ?
H00A C00N H00B 107.6 . . ?
C8 C10 C11 119.3(5) . . ?
C8 C10 H10 120.3 . . ?
C11 C10 H10 120.4 . . ?
O6 C28 O5 125.4(5) . . ?
O6 C28 C27 116.8(4) . . ?
O5 C28 C27 117.7(5) . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 C6 116.6(5) . . ?
C2 C3 C6 125.4(5) . . ?
C9 C8 C10 118.1(4) . . ?
C9 C8 C7 114.9(6) . . ?
C10 C8 C7 127.0(6) . . ?
C8 C9 C12 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C12 C9 H9 120.3 . . ?
O11 C18 C19 107.3(4) . . ?
O11 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O11 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.3 . . ?
O10 C19 C18 106.4(4) . . ?
O10 C19 H19A 110.4 . . ?
C18 C19 H19A 110.4 . . ?
O10 C19 H19B 110.6 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C7 C6 C3 120.5(5) . . ?
C7 C6 H6 119.6 . . ?
C3 C6 H6 119.8 . . ?
C6 C7 C8 123.7(6) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 H7 118.2 . . ?
H35A O35 H35B 104.5 . . ?
H37A O37 H37B 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
C00N N3 C14 C13 161.4(3) . . . . ?
C16 N3 C14 C13 -74.6(4) . . . . ?
Cd2 N3 C14 C13 40.4(4) . . . . ?
Cd2 O13 C29 O12 -174.9(4) . . . . ?
Cd2 O13 C29 C00N 3.5(5) . . . . ?
Cd2 O8 C25 O7 172.5(3) . . . . ?
Cd2 O8 C25 C26 -1.6(5) . . . . ?
Cd1 O7 C25 O8 -27.4(4) 6_566 . . . ?
Cd1 O7 C25 O8 174.3(3) 4 . . . ?
Cd1 O7 C25 C26 146.9(3) 6_566 . . . ?
Cd1 O7 C25 C26 -11.4(6) 4 . . . ?
Cd2 O3 C13 O2 162.6(3) . . . . ?
Cd2 O3 C13 C14 -15.8(5) . . . . ?
Cd1 O2 C13 O3 12.0(6) . . . . ?
Cd1 O2 C13 C14 -169.5(3) . . . . ?
N3 C14 C13 O3 -17.8(5) . . . . ?
N3 C14 C13 O2 163.5(3) . . . . ?
C27 N4 C21 C20 -164.2(4) . . . . ?
C26 N4 C21 C20 74.2(5) . . . . ?
Cd2 N4 C21 C20 -45.9(4) . . . . ?
C26 N4 C27 C28 -75.6(5) . . . . ?
C21 N4 C27 C28 161.8(4) . . . . ?
Cd2 N4 C27 C28 40.9(4) . . . . ?
C14 N3 C16 C17 165.8(3) . . . . ?
C00N N3 C16 C17 -70.6(4) . . . . ?
Cd2 N3 C16 C17 50.2(4) . . . . ?
C18 O11 C17 C16 -88.7(4) . . . . ?
Cd2 O11 C17 C16 38.2(4) . . . . ?
N3 C16 C17 O11 -63.0(4) . . . . ?
C12 N2 C11 C10 0.3(6) . . . . ?
Cd1 N2 C11 C10 -178.7(3) . . . . ?
C11 N2 C12 C9 -0.3(8) . . . . ?
Cd1 N2 C12 C9 178.7(5) . . . . ?
C19 O10 C20 C21 178.5(4) . . . . ?
Cd2 O10 C20 C21 -43.7(4) . . . . ?
N4 C21 C20 O10 60.0(5) . . . . ?
C5 N1 C1 C2 -0.2(6) . . . . ?
Cd1 N1 C1 C2 -177.4(3) 3_545 . . . ?
C3 C2 C1 N1 0.9(7) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
Cd1 N1 C5 C4 176.4(3) 3_545 . . . ?
C27 N4 C26 C25 144.2(4) . . . . ?
C21 N4 C26 C25 -93.3(4) . . . . ?
Cd2 N4 C26 C25 28.5(4) . . . . ?
O8 C25 C26 N4 -19.9(5) . . . . ?
O7 C25 C26 N4 165.6(3) . . . . ?
C14 N3 C00N C29 -144.9(3) . . . . ?
C16 N3 C00N C29 92.6(4) . . . . ?
Cd2 N3 C00N C29 -25.8(4) . . . . ?
O12 C29 C00N N3 -165.4(4) . . . . ?
O13 C29 C00N N3 16.1(5) . . . . ?
N2 C11 C10 C8 0.0(7) . . . . ?
Cd2 O5 C28 O6 176.2(5) . . . . ?
Cd2 O5 C28 C27 -1.1(6) . . . . ?
N4 C27 C28 O6 153.7(5) . . . . ?
N4 C27 C28 O5 -28.8(6) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C1 C2 C3 C6 179.3(4) . . . . ?
C11 C10 C8 C9 -0.4(7) . . . . ?
C11 C10 C8 C7 -179.8(5) . . . . ?
C10 C8 C9 C12 0.4(8) . . . . ?
C7 C8 C9 C12 179.9(5) . . . . ?
N2 C12 C9 C8 0.0(9) . . . . ?
C17 O11 C18 C19 172.2(4) . . . . ?
Cd2 O11 C18 C19 48.5(5) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C6 C3 C4 C5 179.7(4) . . . . ?
N1 C5 C4 C3 1.0(7) . . . . ?
C20 O10 C19 C18 -176.7(4) . . . . ?
Cd2 O10 C19 C18 46.7(4) . . . . ?
O11 C18 C19 O10 -61.3(5) . . . . ?
C4 C3 C6 C7 -158.1(5) . . . . ?
C2 C3 C6 C7 21.9(8) . . . . ?
C3 C6 C7 C8 179.5(5) . . . . ?
C9 C8 C7 C6 -170.3(6) . . . . ?
C10 C8 C7 C6 9.1(9) . . . . ?

_refine_diff_density_max         3.720
_refine_diff_density_min         -3.722
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1834162'
_audit_update_record             
;
2018-04-01 deposited with the CCDC.
2018-11-27 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            'C64 H92 Cd5 N12 O44'
_chemical_formula_weight         2295.49

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.069(5)
_cell_length_b                   11.558(5)
_cell_length_c                   22.692(5)
_cell_angle_alpha                87.207(5)
_cell_angle_beta                 85.685(5)
_cell_angle_gamma                77.232(5)
_cell_volume                     2566.8(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24796
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         24.400
_diffrn_reflns_theta_full        24.400
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8440
_reflns_number_gt                5936
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1032P)²+80.7972P] 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         6616
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2109
_refine_ls_wR_factor_gt          0.2065
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.000000 1.000000 0.0091(3) Uani 1 2 d S . P . .
Cd2 Cd 0.36894(7) 0.11501(7) 0.81285(3) 0.0091(3) Uani 1 1 d . . . . .
Cd3 Cd 0.59476(8) 0.16636(7) 0.67412(3) 0.0109(3) Uani 1 1 d . . . . .
O14 O 0.1989(7) 0.0836(7) 0.8849(3) 0.0144(17) Uani 1 1 d . . . . .
O1 O 0.5937(7) 0.0836(6) 0.7730(3) 0.0115(16) Uani 1 1 d . . . . .
O4 O 0.2686(7) -0.0301(6) 0.7628(3) 0.0141(17) Uani 1 1 d . . . . .
O17 O -0.0201(7) 0.1324(6) 0.9180(3) 0.0117(16) Uani 1 1 d . . . . .
O8 O 0.2315(7) -0.0732(7) 0.9753(3) 0.0159(17) Uani 1 1 d . . . . .
O9 O 0.3504(8) 0.3000(6) 0.8519(3) 0.0151(17) Uani 1 1 d . . . . .
O5 O 0.4414(7) -0.0943(6) 0.8491(3) 0.0134(17) Uani 1 1 d . . . . .
O11 O 0.8111(8) 0.0775(7) 0.7888(3) 0.0184(18) Uani 1 1 d . . . . .
O12 O 0.8253(10) 0.0865(8) 0.6706(4) 0.0364(16) Uani 1 1 d . . . . .
H12A H 0.844130 0.020034 0.652252 0.055 Uiso 1 1 d R U . . .
H12B H 0.852664 0.072810 0.706101 0.055 Uiso 1 1 d R U . . .
O2 O 0.3801(7) 0.2153(6) 0.7157(3) 0.0135(17) Uani 1 1 d . . . . .
O24 O 0.3268(9) -0.3033(7) 0.9496(4) 0.025(2) Uani 1 1 d . . . . .
N15 N 0.3429(9) 0.6692(8) 1.2865(4) 0.014(2) Uani 1 1 d . . . . .
O16 O 0.6017(7) -0.4057(7) 0.9496(3) 0.0216(19) Uani 1 1 d G . . . .
H16A H 0.528096 -0.370586 0.934594 0.032 Uiso 1 1 d G U . . .
H16B H 0.598390 -0.388109 0.985743 0.032 Uiso 1 1 d G U . . .
O27 O 0.2245(7) -0.3564(7) 1.0627(3) 0.028(2) Uani 1 1 d G . . . .
H27C H 0.249551 -0.344325 1.026799 0.042 Uiso 1 1 d G U . . .
H27D H 0.292124 -0.395877 1.080633 0.042 Uiso 1 1 d G U . . .
N18 N 0.1457(9) 0.2155(8) 0.7800(4) 0.011(2) Uani 1 1 d . . . . .
O3 O 0.3060(8) 0.3970(7) 0.6758(4) 0.025(2) Uani 1 1 d . . . . .
N20 N 0.5211(9) 0.1001(8) 0.8944(4) 0.0102(19) Uani 1 1 d . . . . .
N21 N 0.5527(10) -0.0177(8) 0.6511(4) 0.016(2) Uani 1 1 d . . . . .
C22 C 0.4945(15) -0.2414(11) 0.6411(5) 0.027(3) Uani 1 1 d . . . . .
O6 O 0.3316(10) 0.3905(7) 0.9370(4) 0.032(2) Uani 1 1 d . . . . .
N1 N 0.0489(9) 0.1490(8) 1.0543(4) 0.012(2) Uani 1 1 d . . . . .
C25 C 0.0787(11) 0.1408(9) 0.8816(5) 0.013(3) Uani 1 1 d . . . . .
C26 C 0.1105(14) 0.4261(11) 1.1636(5) 0.027(2) Uani 1 1 d . . . . .
H26A H 0.129603 0.491440 1.138426 0.032 Uiso 1 1 calc R U . . .
H26B H 0.028035 0.455785 1.188196 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1275(11) 0.0133(10) 0.7535(5) 0.016(3) Uani 1 1 d . . . . .
H27A H 0.072479 0.003076 0.789510 0.020 Uiso 1 1 calc R U . . .
H27B H 0.100720 -0.030467 0.722672 0.020 Uiso 1 1 calc R U . . .
O28 O 0.1864(12) -0.3960(8) 0.7406(4) 0.044(3) Uani 1 1 d . . . . .
C29 C 0.0708(11) 0.2199(10) 1.1492(5) 0.014(3) Uani 1 1 d . . . . .
H29 H 0.071526 0.204779 1.189820 0.017 Uiso 1 1 calc R U . . .
C30 C 0.1056(12) 0.1431(10) 0.7355(5) 0.015(2) Uani 1 1 d . . . . .
H30A H 0.158014 0.151435 0.698505 0.018 Uiso 1 1 calc R U . . .
H30B H 0.009976 0.173284 0.728835 0.018 Uiso 1 1 calc R U . . .
O31 O 0.2721(11) -0.4133(8) 0.8559(5) 0.040(3) Uani 1 1 d G . . . .
H31A H 0.247912 -0.341285 0.865732 0.060 Uiso 1 1 d G U . . .
H31B H 0.254335 -0.418680 0.820194 0.060 Uiso 1 1 d G U . . .
C32 C 0.0867(10) 0.3300(9) 1.1255(5) 0.012(2) Uani 1 1 d . . . . .
C33 C 0.0459(11) 0.2329(10) 0.8315(5) 0.015(2) Uani 1 1 d . . . . .
H33A H -0.043329 0.231430 0.818577 0.018 Uiso 1 1 calc R U . . .
H33B H 0.040742 0.310945 0.846705 0.018 Uiso 1 1 calc R U . . .
C34 C 0.3793(12) 0.5273(10) 1.2104(5) 0.018(3) Uani 1 1 d . . . . .
H34 H 0.430500 0.496151 1.176701 0.021 Uiso 1 1 calc R U . . .
C35 C 0.4494(11) 0.1902(10) 0.9364(5) 0.013(2) Uani 1 1 d . . . . .
H35A H 0.515470 0.210680 0.960698 0.016 Uiso 1 1 calc R U . . .
H35B H 0.385724 0.156342 0.962304 0.016 Uiso 1 1 calc R U . . .
C36 C 0.6888(11) 0.0929(9) 0.8053(5) 0.012(2) Uani 1 1 d . . . . .
C37 C 0.1975(12) 0.5320(10) 1.2832(6) 0.019(3) Uani 1 1 d . . . . .
H37 H 0.123936 0.502820 1.300148 0.023 Uiso 1 1 calc R U . . .
C38 C 0.0645(12) 0.2536(10) 1.0312(5) 0.017(3) Uani 1 1 d . . . . .
H38 H 0.062363 0.265816 0.990415 0.021 Uiso 1 1 calc R U . . .
C39 C 0.5681(11) -0.1152(10) 0.8772(5) 0.012(2) Uani 1 1 d . . . . .
H39A H 0.642748 -0.109889 0.848235 0.015 Uiso 1 1 calc R U . . .
H39B H 0.586837 -0.193483 0.896236 0.015 Uiso 1 1 calc R U . . .
C40 C 0.2944(11) -0.1494(9) 0.7863(5) 0.015(2) Uani 1 1 d . . . . .
H40A H 0.284767 -0.203430 0.756366 0.018 Uiso 1 1 calc R U . . .
H40B H 0.229931 -0.156635 0.819563 0.018 Uiso 1 1 calc R U . . .
C41 C 0.2259(13) 0.3830(11) 1.2023(6) 0.029(3) Uani 1 1 d . . . . .
H41A H 0.303595 0.339567 1.178626 0.034 Uiso 1 1 calc R U . . .
H41B H 0.199483 0.328302 1.232365 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4357(12) -0.1783(10) 0.8058(5) 0.016(3) Uani 1 1 d . . . . .
H42A H 0.457201 -0.258398 0.822652 0.019 Uiso 1 1 calc R U . . .
H42B H 0.500516 -0.172241 0.772525 0.019 Uiso 1 1 calc R U . . .
C43 C 0.6485(11) 0.1329(10) 0.8688(5) 0.014(2) Uani 1 1 d . . . . .
H43A H 0.722346 0.097806 0.893577 0.016 Uiso 1 1 calc R U . . .
H43B H 0.636750 0.218440 0.869384 0.016 Uiso 1 1 calc R U . . .
C44 C 0.6230(14) -0.2289(11) 0.6547(5) 0.027(3) Uani 1 1 d . . . . .
H44 H 0.692503 -0.295585 0.660245 0.032 Uiso 1 1 calc R U . . .
C46 C 0.1654(11) 0.3273(9) 0.7518(5) 0.013(2) Uani 1 1 d . . . . .
H46A H 0.170221 0.381945 0.782288 0.015 Uiso 1 1 calc R U . . .
H46B H 0.086705 0.361758 0.729632 0.015 Uiso 1 1 calc R U . . .
O7 O 0.5843(10) 0.2439(8) 0.5789(4) 0.0364(16) Uani 1 1 d . . . . .
C48 C 0.0543(11) 0.1353(10) 1.1132(5) 0.013(2) Uani 1 1 d . . . . .
H48 H 0.046137 0.062264 1.130391 0.016 Uiso 1 1 calc R U . . .
C49 C 0.2362(11) 0.6247(10) 1.3087(5) 0.016(3) Uani 1 1 d . . . . .
H49 H 0.186641 0.657475 1.342377 0.020 Uiso 1 1 calc R U . . .
C50 C 0.4134(12) 0.6180(10) 1.2385(5) 0.017(3) Uani 1 1 d . . . . .
H50 H 0.489637 0.645488 1.223530 0.021 Uiso 1 1 calc R U . . .
C51 C 0.3969(13) -0.1394(12) 0.6317(5) 0.025(3) Uani 1 1 d . . . . .
H51 H 0.310015 -0.143882 0.622061 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4643(14) -0.3650(11) 0.6378(5) 0.027(2) Uani 1 1 d . . . . .
C53 C 0.2688(12) 0.4825(9) 1.2323(5) 0.019(3) Uani 1 1 d . . . . .
C54 C 0.5527(11) -0.0212(9) 0.9221(5) 0.013(2) Uani 1 1 d . . . . .
H54A H 0.480092 -0.029676 0.951455 0.016 Uiso 1 1 calc R U . . .
H54B H 0.636626 -0.031997 0.942100 0.016 Uiso 1 1 calc R U . . .
C56 C 0.0839(12) 0.3456(10) 1.0645(5) 0.017(3) Uani 1 1 d . . . . .
H56 H 0.094907 0.416873 1.046134 0.020 Uiso 1 1 calc R U . . .
C57 C 0.6460(13) -0.1175(11) 0.6598(5) 0.022(3) Uani 1 1 d . . . . .
H57 H 0.731780 -0.111018 0.669864 0.027 Uiso 1 1 calc R U . . .
C58 C 0.2932(11) 0.3137(10) 0.7105(5) 0.014(3) Uani 1 1 d . . . . .
C59 C 0.4296(12) -0.0300(11) 0.6366(5) 0.022(3) Uani 1 1 d . . . . .
H59 H 0.363152 0.038211 0.629551 0.026 Uiso 1 1 calc R U . . .
C67 C 0.3722(12) 0.3021(10) 0.9063(5) 0.016(3) Uani 1 1 d . . . . .
N11 N 0.144(3) 0.140(5) 0.5302(11) 0.165(17) Uani 1 1 d . . . . .
O34 O 0.133(4) 0.142(4) 0.5766(14) 0.26(2) Uani 1 1 d . . . . .
O26 O 0.100(5) 0.266(3) 0.5138(17) 0.28(3) Uani 1 1 d . . . . .
O19 O 0.112(9) 0.096(7) 0.5028(17) 0.48(6) Uani 1 1 d . . . . .
O41 O 0.9885(18) -0.239(2) 0.6813(10) 0.131(8) Uani 1 1 d G . . . .
H41C H 0.948787 -0.191785 0.654860 0.197 Uiso 1 1 d G U . . .
H41D H 1.059024 -0.215884 0.690166 0.197 Uiso 1 1 d G 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 N1 2.323(9) . ?
Cd1 N1 2.323(9) 2_557 ?
Cd1 O8 2.333(7) 2_557 ?
Cd1 O8 2.333(7) . ?
Cd1 O17 2.342(7) . ?
Cd1 O17 2.342(7) 2_557 ?
Cd2 O9 2.318(7) . ?
Cd2 O1 2.331(7) . ?
Cd2 O14 2.353(7) . ?
Cd2 N18 2.444(9) . ?
Cd2 O2 2.447(7) . ?
Cd2 N20 2.465(9) . ?
Cd2 O5 2.486(7) . ?
Cd2 O4 2.496(7) . ?
Cd3 O2 2.256(7) . ?
Cd3 O12 2.297(10) . ?
Cd3 O7 2.300(9) . ?
Cd3 N21 2.349(9) . ?
Cd3 N15 2.363(9) 2_667 ?
Cd3 O1 2.396(7) . ?
O14 C25 1.250(13) . ?
O1 C36 1.275(13) . ?
O4 C27 1.426(13) . ?
O4 C40 1.430(13) . ?
O17 C25 1.263(13) . ?
O9 C67 1.271(14) . ?
O5 C42 1.427(13) . ?
O5 C39 1.437(13) . ?
O11 C36 1.236(13) . ?
O2 C58 1.279(13) . ?
N15 C50 1.341(15) . ?
N15 C49 1.346(15) . ?
N18 C46 1.460(14) . ?
N18 C30 1.474(14) . ?
N18 C33 1.475(14) . ?
O3 C58 1.237(14) . ?
N20 C35 1.475(14) . ?
N20 C54 1.486(14) . ?
N20 C43 1.486(14) . ?
N21 C57 1.333(15) . ?
N21 C59 1.345(16) . ?
C22 C51 1.377(19) . ?
C22 C44 1.391(19) . ?
C22 C52 1.531(17) . ?
O6 C67 1.241(14) . ?
N1 C38 1.330(15) . ?
N1 C48 1.342(14) . ?
C25 C33 1.521(16) . ?
C26 C41 1.491(18) . ?
C26 C32 1.512(16) . ?
C27 C30 1.508(16) . ?
C29 C48 1.350(16) . ?
C29 C32 1.395(16) . ?
C32 C56 1.388(16) . ?
C34 C50 1.372(17) . ?
C34 C53 1.378(18) . ?
C35 C67 1.515(16) . ?
C36 C43 1.532(16) . ?
C37 C49 1.382(17) . ?
C37 C53 1.391(18) . ?
C38 C56 1.391(16) . ?
C39 C54 1.501(16) . ?
C40 C42 1.483(16) . ?
C41 C53 1.522(16) . ?
C44 C57 1.370(18) . ?
C46 C58 1.518(16) . ?
C51 C59 1.387(18) . ?
N11 O19 0.93(6) . ?
N11 O34 1.05(3) . ?
N11 O26 1.46(5) . ?

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
N1 Cd1 N1 180.0 . 2_557 ?
N1 Cd1 O8 88.9(3) . 2_557 ?
N1 Cd1 O8 91.1(3) 2_557 2_557 ?
N1 Cd1 O8 91.1(3) . . ?
N1 Cd1 O8 88.9(3) 2_557 . ?
O8 Cd1 O8 180.0 2_557 . ?
N1 Cd1 O17 88.1(3) . . ?
N1 Cd1 O17 91.9(3) 2_557 . ?
O8 Cd1 O17 88.1(3) 2_557 . ?
O8 Cd1 O17 91.9(3) . . ?
N1 Cd1 O17 91.9(3) . 2_557 ?
N1 Cd1 O17 88.1(3) 2_557 2_557 ?
O8 Cd1 O17 91.9(3) 2_557 2_557 ?
O8 Cd1 O17 88.1(3) . 2_557 ?
O17 Cd1 O17 180.0(3) . 2_557 ?
O9 Cd2 O1 99.2(3) . . ?
O9 Cd2 O14 87.7(3) . . ?
O1 Cd2 O14 153.0(3) . . ?
O9 Cd2 N18 80.2(3) . . ?
O1 Cd2 N18 135.8(3) . . ?
O14 Cd2 N18 71.0(3) . . ?
O9 Cd2 O2 86.3(3) . . ?
O1 Cd2 O2 69.4(2) . . ?
O14 Cd2 O2 137.4(2) . . ?
N18 Cd2 O2 66.4(3) . . ?
O9 Cd2 N20 69.8(3) . . ?
O1 Cd2 N20 71.4(3) . . ?
O14 Cd2 N20 86.9(3) . . ?
N18 Cd2 N20 143.3(3) . . ?
O2 Cd2 N20 129.5(3) . . ?
O9 Cd2 O5 135.6(2) . . ?
O1 Cd2 O5 83.1(2) . . ?
O14 Cd2 O5 74.0(2) . . ?
N18 Cd2 O5 127.7(3) . . ?
O2 Cd2 O5 133.9(2) . . ?
N20 Cd2 O5 69.1(3) . . ?
O9 Cd2 O4 150.9(3) . . ?
O1 Cd2 O4 104.3(2) . . ?
O14 Cd2 O4 79.1(3) . . ?
N18 Cd2 O4 71.0(3) . . ?
O2 Cd2 O4 86.1(2) . . ?
N20 Cd2 O4 134.3(3) . . ?
O5 Cd2 O4 65.2(2) . . ?
O2 Cd3 O12 156.5(3) . . ?
O2 Cd3 O7 105.9(3) . . ?
O12 Cd3 O7 97.6(3) . . ?
O2 Cd3 N21 88.7(3) . . ?
O12 Cd3 N21 90.4(3) . . ?
O7 Cd3 N21 95.2(3) . . ?
O2 Cd3 N15 92.8(3) . 2_667 ?
O12 Cd3 N15 83.8(3) . 2_667 ?
O7 Cd3 N15 95.1(3) . 2_667 ?
N21 Cd3 N15 168.7(3) . 2_667 ?
O2 Cd3 O1 71.6(3) . . ?
O12 Cd3 O1 85.0(3) . . ?
O7 Cd3 O1 176.9(3) . . ?
N21 Cd3 O1 83.0(3) . . ?
N15 Cd3 O1 86.8(3) 2_667 . ?
C25 O14 Cd2 119.9(7) . . ?
C36 O1 Cd2 119.9(7) . . ?
C36 O1 Cd3 118.8(6) . . ?
Cd2 O1 Cd3 108.8(3) . . ?
C27 O4 C40 111.5(8) . . ?
C27 O4 Cd2 112.7(6) . . ?
C40 O4 Cd2 117.1(6) . . ?
C25 O17 Cd1 123.3(7) . . ?
C67 O9 Cd2 116.9(7) . . ?
C42 O5 C39 114.6(8) . . ?
C42 O5 Cd2 113.1(6) . . ?
C39 O5 Cd2 112.1(6) . . ?
C58 O2 Cd3 128.0(7) . . ?
C58 O2 Cd2 114.6(7) . . ?
Cd3 O2 Cd2 109.6(3) . . ?
C50 N15 C49 117.0(10) . . ?
C50 N15 Cd3 119.6(7) . 2_667 ?
C49 N15 Cd3 123.4(7) . 2_667 ?
C46 N18 C30 109.0(8) . . ?
C46 N18 C33 112.7(8) . . ?
C30 N18 C33 111.4(8) . . ?
C46 N18 Cd2 105.5(6) . . ?
C30 N18 Cd2 108.9(6) . . ?
C33 N18 Cd2 109.1(6) . . ?
C35 N20 C54 112.5(8) . . ?
C35 N20 C43 109.6(8) . . ?
C54 N20 C43 110.1(8) . . ?
C35 N20 Cd2 105.2(6) . . ?
C54 N20 Cd2 112.4(6) . . ?
C43 N20 Cd2 106.8(6) . . ?
C57 N21 C59 116.6(10) . . ?
C57 N21 Cd3 120.4(8) . . ?
C59 N21 Cd3 122.3(8) . . ?
C51 C22 C44 117.7(11) . . ?
C51 C22 C52 122.0(12) . . ?
C44 C22 C52 120.4(12) . . ?
C38 N1 C48 115.9(9) . . ?
C38 N1 Cd1 124.0(7) . . ?
C48 N1 Cd1 120.0(7) . . ?
O14 C25 O17 125.4(10) . . ?
O14 C25 C33 119.1(10) . . ?
O17 C25 C33 115.5(9) . . ?
C41 C26 C32 112.5(10) . . ?
O4 C27 C30 108.4(9) . . ?
C48 C29 C32 119.9(10) . . ?
N18 C30 C27 113.2(9) . . ?
C56 C32 C29 116.5(10) . . ?
C56 C32 C26 121.5(10) . . ?
C29 C32 C26 122.0(10) . . ?
N18 C33 C25 114.4(9) . . ?
C50 C34 C53 119.6(11) . . ?
N20 C35 C67 113.1(9) . . ?
O11 C36 O1 125.2(10) . . ?
O11 C36 C43 116.9(9) . . ?
O1 C36 C43 117.8(9) . . ?
C49 C37 C53 119.9(11) . . ?
N1 C38 C56 123.7(11) . . ?
O5 C39 C54 106.6(8) . . ?
O4 C40 C42 107.6(9) . . ?
C26 C41 C53 113.2(10) . . ?
O5 C42 C40 106.6(9) . . ?
N20 C43 C36 113.7(9) . . ?
C57 C44 C22 119.3(12) . . ?
N18 C46 C58 113.5(9) . . ?
N1 C48 C29 124.6(10) . . ?
N15 C49 C37 122.4(11) . . ?
N15 C50 C34 123.7(11) . . ?
C22 C51 C59 119.3(12) . . ?
C34 C53 C37 117.3(10) . . ?
C34 C53 C41 121.6(11) . . ?
C37 C53 C41 121.1(11) . . ?
N20 C54 C39 111.7(9) . . ?
C32 C56 C38 119.3(10) . . ?
N21 C57 C44 123.9(12) . . ?
O3 C58 O2 125.7(10) . . ?
O3 C58 C46 118.6(9) . . ?
O2 C58 C46 115.6(10) . . ?
N21 C59 C51 123.2(12) . . ?
O6 C67 O9 123.9(11) . . ?
O6 C67 C35 117.3(10) . . ?
O9 C67 C35 118.8(10) . . ?
O19 N11 O34 133(6) . . ?
O19 N11 O26 108(6) . . ?
O34 N11 O26 101(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
Cd2 O14 C25 O17 -179.0(8) . . . . ?
Cd2 O14 C25 C33 -1.9(12) . . . . ?
Cd1 O17 C25 O14 -2.1(14) . . . . ?
Cd1 O17 C25 C33 -179.4(7) . . . . ?
C40 O4 C27 C30 173.5(9) . . . . ?
Cd2 O4 C27 C30 39.5(10) . . . . ?
C46 N18 C30 C27 160.9(9) . . . . ?
C33 N18 C30 C27 -74.1(11) . . . . ?
Cd2 N18 C30 C27 46.3(10) . . . . ?
O4 C27 C30 N18 -59.0(12) . . . . ?
C48 C29 C32 C56 0.2(15) . . . . ?
C48 C29 C32 C26 -177.7(11) . . . . ?
C41 C26 C32 C56 -125.8(12) . . . . ?
C41 C26 C32 C29 52.1(16) . . . . ?
C46 N18 C33 C25 -145.0(9) . . . . ?
C30 N18 C33 C25 92.1(11) . . . . ?
Cd2 N18 C33 C25 -28.1(11) . . . . ?
O14 C25 C33 N18 21.7(14) . . . . ?
O17 C25 C33 N18 -160.9(9) . . . . ?
C54 N20 C35 C67 -159.2(9) . . . . ?
C43 N20 C35 C67 77.9(11) . . . . ?
Cd2 N20 C35 C67 -36.6(10) . . . . ?
Cd2 O1 C36 O11 179.6(8) . . . . ?
Cd3 O1 C36 O11 -42.7(13) . . . . ?
Cd2 O1 C36 C43 -4.0(12) . . . . ?
Cd3 O1 C36 C43 133.7(8) . . . . ?
C48 N1 C38 C56 -0.7(16) . . . . ?
Cd1 N1 C38 C56 175.1(8) . . . . ?
C42 O5 C39 C54 -178.2(9) . . . . ?
Cd2 O5 C39 C54 51.2(9) . . . . ?
C27 O4 C40 C42 -168.8(9) . . . . ?
Cd2 O4 C40 C42 -36.9(10) . . . . ?
C32 C26 C41 C53 169.2(11) . . . . ?
C39 O5 C42 C40 174.6(9) . . . . ?
Cd2 O5 C42 C40 -55.3(9) . . . . ?
O4 C40 C42 O5 59.2(11) . . . . ?
C35 N20 C43 C36 -148.6(9) . . . . ?
C54 N20 C43 C36 87.2(11) . . . . ?
Cd2 N20 C43 C36 -35.1(10) . . . . ?
O11 C36 C43 N20 -154.8(9) . . . . ?
O1 C36 C43 N20 28.5(13) . . . . ?
C51 C22 C44 C57 1.9(18) . . . . ?
C52 C22 C44 C57 -177.4(11) . . . . ?
C30 N18 C46 C58 -72.0(11) . . . . ?
C33 N18 C46 C58 163.8(9) . . . . ?
Cd2 N18 C46 C58 44.8(10) . . . . ?
C38 N1 C48 C29 1.7(16) . . . . ?
Cd1 N1 C48 C29 -174.3(9) . . . . ?
C32 C29 C48 N1 -1.5(17) . . . . ?
C50 N15 C49 C37 -1.3(16) . . . . ?
Cd3 N15 C49 C37 176.8(8) 2_667 . . . ?
C53 C37 C49 N15 -0.9(17) . . . . ?
C49 N15 C50 C34 2.6(16) . . . . ?
Cd3 N15 C50 C34 -175.7(8) 2_667 . . . ?
C53 C34 C50 N15 -1.5(17) . . . . ?
C44 C22 C51 C59 -0.7(18) . . . . ?
C52 C22 C51 C59 178.5(11) . . . . ?
C50 C34 C53 C37 -0.8(16) . . . . ?
C50 C34 C53 C41 179.3(11) . . . . ?
C49 C37 C53 C34 1.9(16) . . . . ?
C49 C37 C53 C41 -178.1(11) . . . . ?
C26 C41 C53 C34 -98.9(14) . . . . ?
C26 C41 C53 C37 81.1(15) . . . . ?
C35 N20 C54 C39 155.5(9) . . . . ?
C43 N20 C54 C39 -81.9(10) . . . . ?
Cd2 N20 C54 C39 37.0(10) . . . . ?
O5 C39 C54 N20 -58.8(11) . . . . ?
C29 C32 C56 C38 0.7(16) . . . . ?
C26 C32 C56 C38 178.6(11) . . . . ?
N1 C38 C56 C32 -0.4(17) . . . . ?
C59 N21 C57 C44 0.1(17) . . . . ?
Cd3 N21 C57 C44 171.3(9) . . . . ?
C22 C44 C57 N21 -1.7(19) . . . . ?
Cd3 O2 C58 O3 8.9(16) . . . . ?
Cd2 O2 C58 O3 154.3(9) . . . . ?
Cd3 O2 C58 C46 -170.2(7) . . . . ?
Cd2 O2 C58 C46 -24.8(11) . . . . ?
N18 C46 C58 O3 165.9(10) . . . . ?
N18 C46 C58 O2 -14.9(14) . . . . ?
C57 N21 C59 C51 1.2(17) . . . . ?
Cd3 N21 C59 C51 -169.9(9) . . . . ?
C22 C51 C59 N21 -0.9(18) . . . . ?
Cd2 O9 C67 O6 -159.7(9) . . . . ?
Cd2 O9 C67 C35 18.9(13) . . . . ?
N20 C35 C67 O6 -166.3(10) . . . . ?
N20 C35 C67 O9 15.0(14) . . . . ?

_refine_diff_density_max         4.186
_refine_diff_density_min         -3.991
_refine_diff_density_rms         0.243




####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1834161'
_audit_update_record             
;
2018-04-01 deposited with the CCDC.
2018-11-27 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            'C78 H100 Cd5 N16 O38'
_chemical_formula_weight         2431.73

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   25.474(3)
_cell_length_b                   23.533(3)
_cell_length_c                   18.769(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.827(5)
_cell_angle_gamma                90
_cell_volume                     9123(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.08

_exptl_crystal_description       niddle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             4896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.246
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54749
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.098
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16038
_reflns_number_gt                14404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0355P)²+36.9827P] 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   0.09(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16120
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
Cd4 Cd 0.74024(3) 0.96237(3) 0.59752(4) 0.00993(15) Uani 1 1 d . . . . .
Cd2 Cd 0.25290(3) 0.48003(3) 0.40374(4) 0.01068(16) Uani 1 1 d . . . . .
Cd1 Cd 0.73552(3) 0.47029(3) 0.50616(4) 0.01142(16) Uani 1 1 d . . . . .
Cd5 Cd 0.52255(3) 0.99779(3) 0.66057(4) 0.01104(16) Uani 1 1 d . . . . .
Cd3 Cd 0.47054(3) 0.50783(3) 0.33725(4) 0.01567(18) Uani 1 1 d . . . . .
O006 O 0.5990(3) 0.9980(3) 0.6302(5) 0.0159(15) Uani 1 1 d . . . . .
N007 N 0.7397(4) 0.8663(3) 0.5795(5) 0.0115(18) Uani 1 1 d . . . . .
O008 O 0.6235(3) 1.0133(3) 0.7987(4) 0.0121(14) Uani 1 1 d . . . . .
O009 O 0.3698(3) 0.5236(3) 0.2011(4) 0.0170(15) Uani 1 1 d . . . . .
O24 O 0.6774(3) 1.0264(3) 0.9421(4) 0.0134(15) Uani 1 1 d . . . . .
O21 O 0.6395(3) 0.9485(3) 0.5711(4) 0.0166(14) Uani 1 1 d . . . . .
O42 O 0.4089(3) 0.9955(3) 0.6005(4) 0.0165(16) Uani 1 1 d . . . . .
O1 O 0.2207(3) 0.4752(3) 0.2640(4) 0.0194(15) Uani 1 1 d . . . . .
H1A H 0.228373 0.441605 0.252718 0.029 Uiso 1 1 d R U . . .
H1B H 0.244327 0.497423 0.256623 0.029 Uiso 1 1 d R U . . .
O11 O 0.3141(3) 0.5316(3) 0.0586(4) 0.0134(15) Uani 1 1 d . . . . .
N002 N 0.2510(4) 0.3822(3) 0.3932(5) 0.0146(18) Uani 1 1 d . . . . .
O2 O 0.3560(3) 0.4749(3) 0.4367(5) 0.0228(17) Uani 1 1 d . . . . .
O15 O 0.7931(3) 0.4795(3) 0.4459(4) 0.0147(15) Uani 1 1 d . . . . .
H15A H 0.778385 0.508296 0.409228 0.022 Uiso 1 1 d R U . . .
H15B H 0.786206 0.450334 0.412149 0.022 Uiso 1 1 d R U . . .
O16 O 0.7058(3) 0.4588(3) 0.5986(4) 0.0152(14) Uani 1 1 d . . . . .
H16A H 0.727623 0.481516 0.643343 0.023 Uiso 1 1 d R U . . .
H16B H 0.716877 0.425221 0.622237 0.023 Uiso 1 1 d R U . . .
O38 O 0.3421(3) 0.9697(3) 0.6356(5) 0.0168(15) Uani 1 1 d . . . . .
O9 O 0.5261(3) 0.5657(3) 0.4774(5) 0.0227(16) Uani 1 1 d . . . . .
O36 O 0.5387(3) 1.1032(3) 0.6802(4) 0.0176(16) Uani 1 1 d . . . . .
O040 O 0.6505(3) 0.4785(3) 0.3640(4) 0.0203(16) Uani 1 1 d . . . . .
O20 O 0.7820(3) 0.9409(3) 0.7435(4) 0.0190(15) Uani 1 1 d . . . . .
H20A H 0.769696 0.907435 0.746245 0.029 Uiso 1 1 d R U . . .
H20B H 0.765014 0.962814 0.761488 0.029 Uiso 1 1 d R U . . .
O7 O 0.4593(4) 0.4132(3) 0.2873(5) 0.0244(17) Uani 1 1 d . . . . .
N003 N 0.2357(4) 0.8716(3) 0.4866(5) 0.0149(19) Uani 1 1 d . . . . .
O10 O 0.4538(3) 0.6137(3) 0.3141(5) 0.0222(17) Uani 1 1 d . . . . .
O37 O 0.5261(3) 0.9040(3) 0.7065(5) 0.0218(16) Uani 1 1 d . . . . .
O30 O 0.4687(3) 1.0540(3) 0.5184(4) 0.0179(16) Uani 1 1 d . . . . .
O3 O 0.3934(3) 0.5135(3) 0.3660(5) 0.0213(16) Uani 1 1 d . . . . .
N008 N 0.7487(5) 0.5382(4) 0.7305(6) 0.029(2) Uani 1 1 d . . . . .
C00V C 0.6248(4) 1.0198(4) 0.8654(6) 0.011(2) Uani 1 1 d . . . . .
O00W O 0.5817(3) 0.4997(3) 0.3974(5) 0.0203(17) Uani 1 1 d . . . . .
N20 N 0.5045(4) 1.0258(3) 0.7689(5) 0.0113(17) Uani 1 1 d . . . . .
N16 N 0.4859(4) 0.9338(3) 0.5394(6) 0.0143(18) Uani 1 1 d . . . . .
C1 C 0.7916(5) 0.8357(4) 0.6358(7) 0.017(2) Uani 1 1 d . . . . .
H1 H 0.827961 0.854565 0.681852 0.020 Uiso 1 1 calc R U . . .
N010 N 0.7404(4) 1.0569(3) 0.6166(5) 0.0141(18) Uani 1 1 d . . . . .
N011 N 0.5028(4) 0.4438(4) 0.4562(6) 0.023(2) Uani 1 1 d . . . . .
C23 C 0.4289(5) 0.5235(5) 0.1388(7) 0.019(2) Uani 1 1 d . . . . .
H23A H 0.432011 0.486345 0.119213 0.022 Uiso 1 1 calc R U . . .
H23B H 0.426231 0.551532 0.098967 0.022 Uiso 1 1 calc R U . . .
N013 N 0.7367(4) 0.5684(3) 0.5298(5) 0.0145(18) Uani 1 1 d . . . . .
O6 O 0.5104(5) 0.3306(4) 0.3330(6) 0.055(3) Uani 1 1 d . . . . .
C015 C 0.3027(5) 0.3511(4) 0.4517(7) 0.020(2) Uani 1 1 d . . . . .
H015 H 0.338295 0.368972 0.500470 0.024 Uiso 1 1 calc R U . . .
N016 N 0.2480(4) 0.5769(3) 0.4185(5) 0.0149(19) Uani 1 1 d . . . . .
N017 N 0.4885(4) 0.5340(3) 0.2284(6) 0.0193(19) Uani 1 1 d . . . . .
O33 O 0.5402(4) 0.1238(4) 0.3689(5) 0.038(2) Uani 1 1 d G . . . .
H33A H 0.533154 0.118939 0.319103 0.057 Uiso 1 1 d G U . . .
H33B H 0.511439 0.106599 0.370109 0.057 Uiso 1 1 d G U . . .
C019 C 0.2955(5) 0.7890(4) 0.5012(7) 0.019(2) Uani 1 1 d . . . . .
H019 H 0.335071 0.773330 0.519556 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3942(5) 0.4766(4) 0.4150(7) 0.020(2) Uani 1 1 d . . . . .
C43 C 0.5989(5) 0.9574(4) 0.5855(6) 0.015(2) Uani 1 1 d . . . . .
C01C C 0.3681(5) 0.5260(4) 0.1338(7) 0.015(2) Uani 1 1 d . . . . .
N09 N 0.7644(5) 0.8348(4) 0.7811(6) 0.024(2) Uani 1 1 d . . . . .
C45 C 0.4400(5) 0.9625(4) 0.4538(7) 0.020(2) Uani 1 1 d . . . . .
C42 C 0.5447(5) 0.9138(4) 0.5491(7) 0.019(2) Uani 1 1 d . . . . .
H42A H 0.532616 0.901456 0.491996 0.023 Uiso 1 1 calc R U . . .
H42B H 0.561380 0.880944 0.587531 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2999(5) 0.6056(4) 0.4849(7) 0.019(2) Uani 1 1 d . . . . .
H12 H 0.338205 0.585551 0.521956 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7951(5) 0.7773(4) 0.6303(7) 0.017(2) Uani 1 1 d . . . . .
H2 H 0.832999 0.757489 0.670585 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7883(5) 0.6001(4) 0.5524(6) 0.015(2) Uani 1 1 d . . . . .
H3 H 0.823395 0.582020 0.559181 0.018 Uiso 1 1 calc R U . . .
C38 C 0.7359(6) 1.2362(4) 0.6537(7) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.1996(5) 0.3547(4) 0.3253(7) 0.016(2) Uani 1 1 d . . . . .
H10 H 0.163077 0.375698 0.284033 0.019 Uiso 1 1 calc R U . . .
C35 C 0.6866(5) 0.8385(4) 0.5153(7) 0.021(2) Uani 1 1 d . . . . .
H35 H 0.649182 0.859264 0.476628 0.025 Uiso 1 1 calc R U . . .
C01M C 0.3956(5) 0.9861(4) 0.6545(7) 0.014(2) Uani 1 1 d . . . . .
N01 N 0.2599(4) 0.0834(3) 0.3580(5) 0.0203(19) Uani 1 1 d . . . . .
C01O C 0.4444(5) 0.4295(4) 0.4492(7) 0.021(2) Uani 1 1 d . . . . .
H01A H 0.456789 0.418128 0.506821 0.025 Uiso 1 1 calc R U . . .
H01B H 0.424325 0.396867 0.410622 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2527(5) 0.2651(4) 0.3736(6) 0.0151(15) Uani 1 1 d . . . . .
O26 O 0.5328(4) 0.7903(4) 0.3862(7) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.2905(5) 0.8459(4) 0.5127(7) 0.018(2) Uani 1 1 d . . . . .
H15 H 0.327969 0.867744 0.540473 0.022 Uiso 1 1 calc R U . . .
O19 O 0.4736(6) 0.8214(4) 0.6590(7) 0.060(3) Uani 1 1 d . . . . .
C66 C 0.5959(5) 0.4921(4) 0.3441(7) 0.016(2) Uani 1 1 d . . . . .
C36 C 0.7925(5) 1.0845(4) 0.6825(6) 0.017(2) Uani 1 1 d . . . . .
H36 H 0.830401 1.064039 0.720241 0.021 Uiso 1 1 calc R U . . .
C59 C 0.7113(6) 0.6218(5) 0.7608(7) 0.028(3) Uani 1 1 d . . . . .
H59 H 0.681073 0.638537 0.766814 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7398(4) 0.7492(4) 0.5623(6) 0.014(2) Uani 1 1 d . . . . .
C64 C 0.5434(5) 0.5004(4) 0.2464(7) 0.015(2) Uani 1 1 d . . . . .
H64A H 0.562103 0.519205 0.220103 0.018 Uiso 1 1 calc R U . . .
H64B H 0.527840 0.463505 0.218792 0.018 Uiso 1 1 calc R U . . .
C9 C 0.3049(5) 0.2926(4) 0.4416(6) 0.017(2) Uani 1 1 d . . . . .
H9 H 0.342385 0.272470 0.481923 0.021 Uiso 1 1 calc R U . . .
O47 O 0.4658(8) 0.6237(5) 0.6383(9) 0.082(4) Uani 1 1 d G . . . .
H47A H 0.456619 0.621887 0.675101 0.123 Uiso 1 1 d G U . . .
H47B H 0.451900 0.654916 0.610294 0.123 Uiso 1 1 d G U . . .
C020 C 0.1820(5) 0.7821(4) 0.4339(7) 0.019(2) Uani 1 1 d . . . . .
H020 H 0.143752 0.761439 0.405866 0.023 Uiso 1 1 calc R U . . .
O35 O 0.5357(7) 0.2316(5) 0.4326(7) 0.078(4) Uani 1 1 d G . . . .
H35A H 0.557943 0.239057 0.487175 0.118 Uiso 1 1 d G U . . .
H35B H 0.495853 0.230001 0.411904 0.118 Uiso 1 1 d G U . . .
C022 C 0.2997(5) 0.6628(4) 0.5012(7) 0.020(2) Uani 1 1 d . . . . .
H022 H 0.337133 0.680349 0.547410 0.024 Uiso 1 1 calc R U . . .
C023 C 0.2407(5) 0.7556(4) 0.4620(6) 0.016(2) Uani 1 1 d . . . . .
C024 C 0.1987(5) 0.2972(4) 0.3142(6) 0.016(2) Uani 1 1 d . . . . .
H024 H 0.161917 0.279669 0.266704 0.019 Uiso 1 1 calc R U . . .
C025 C 0.5006(5) 1.1074(4) 0.5316(7) 0.022(2) Uani 1 1 d . . . . .
H02A H 0.476642 1.129919 0.478265 0.026 Uiso 1 1 calc R U . . .
H02B H 0.543996 1.101196 0.547790 0.026 Uiso 1 1 calc R U . . .
C026 C 0.1827(5) 0.8399(4) 0.4490(7) 0.022(2) Uani 1 1 d . . . . .
H026 H 0.144146 0.857273 0.432086 0.026 Uiso 1 1 calc R U . . .
C027 C 0.6778(6) 1.2622(4) 0.6302(7) 0.030(3) Uani 1 1 d . . . . .
H027 H 0.641171 1.240607 0.611039 0.036 Uiso 1 1 calc R U . . .
C028 C 0.6827(5) 1.1449(4) 0.5740(7) 0.020(2) Uani 1 1 d . . . . .
H028 H 0.644298 1.164446 0.535105 0.024 Uiso 1 1 calc R U . . .
C029 C 0.2055(5) 0.1104(4) 0.3303(6) 0.020(2) Uani 1 1 d . . . . .
H029 H 0.168473 0.088614 0.308161 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2531(5) 0.2029(4) 0.3636(6) 0.0151(15) Uani 1 1 d . . . . .
O27 O 0.4535(6) 0.8179(5) 0.3858(8) 0.068(3) Uani 1 1 d . . . . .
C63 C 0.4556(5) 0.8857(4) 0.5521(8) 0.023(3) Uani 1 1 d . . . . .
H63A H 0.455756 0.853024 0.520663 0.028 Uiso 1 1 calc R U . . .
H63B H 0.410836 0.895116 0.526637 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4945(7) 0.6181(5) 0.4639(9) 0.031(3) Uani 1 1 d . . . . .
H20C H 0.518042 0.640714 0.517201 0.038 Uiso 1 1 calc R U . . .
H20D H 0.450912 0.611876 0.446995 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1998(5) 0.1691(4) 0.3318(6) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.160102 0.185408 0.311419 0.023 Uiso 1 1 calc R U . . .
C37 C 0.7925(5) 1.1424(4) 0.6968(7) 0.023(2) Uani 1 1 d . . . . .
H37 H 0.829912 1.160102 0.742937 0.027 Uiso 1 1 calc R U . . .
C02G C 0.5620(5) 1.0166(4) 0.8585(6) 0.014(2) Uani 1 1 d . . . . .
H02C H 0.559062 0.979571 0.878555 0.017 Uiso 1 1 calc R U . . .
H02D H 0.563220 1.045005 0.896843 0.017 Uiso 1 1 calc R U . . .
C17 C 0.5305(5) 0.3945(5) 0.4427(7) 0.026(3) Uani 1 1 d . . . . .
H17A H 0.528539 0.362298 0.473340 0.031 Uiso 1 1 calc R U . . .
H17B H 0.575755 0.402014 0.468629 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7397(5) 0.6870(4) 0.5538(6) 0.015(2) Uani 1 1 d . . . . .
C62 C 0.5032(6) 1.1367(5) 0.6031(7) 0.026(3) Uani 1 1 d . . . . .
H62A H 0.523893 1.173449 0.613998 0.031 Uiso 1 1 calc R U . . .
H62B H 0.459681 1.142769 0.586268 0.031 Uiso 1 1 calc R U . . .
C51 C 0.7624(6) 0.7159(4) 0.7792(7) 0.023(2) Uani 1 1 d . . . . .
C34 C 0.6868(5) 1.0871(4) 0.5644(6) 0.017(2) Uani 1 1 d . . . . .
H34 H 0.649962 1.068396 0.519032 0.020 Uiso 1 1 calc R U . . .
C33 C 0.6853(4) 0.7811(4) 0.5044(7) 0.019(2) Uani 1 1 d . . . . .
H33 H 0.647790 0.763515 0.458220 0.022 Uiso 1 1 calc R U . . .
C61 C 0.4639(5) 1.0206(5) 0.4517(7) 0.022(2) Uani 1 1 d . . . . .
H61A H 0.505860 1.017623 0.462144 0.027 Uiso 1 1 calc R U . . .
H61B H 0.433904 1.038037 0.394614 0.027 Uiso 1 1 calc R U . . .
C02O C 0.4875(5) 1.0875(4) 0.7536(7) 0.018(2) Uani 1 1 d . . . . .
H02E H 0.485073 1.101706 0.800125 0.022 Uiso 1 1 calc R U . . .
H02F H 0.445115 1.091941 0.698430 0.022 Uiso 1 1 calc R U . . .
C46 C 0.5358(5) 1.1223(4) 0.7509(7) 0.020(2) Uani 1 1 d . . . . .
H46A H 0.523287 1.162047 0.742326 0.025 Uiso 1 1 calc R U . . .
H46B H 0.578177 1.118816 0.806417 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6856(4) 0.6544(4) 0.5295(6) 0.017(2) Uani 1 1 d . . . . .
H30 H 0.649263 0.671741 0.520067 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1889(5) 0.6638(4) 0.3802(6) 0.014(2) Uani 1 1 d . . . . .
H13 H 0.149503 0.682481 0.343728 0.017 Uiso 1 1 calc R U . . .
C57 C 0.7966(6) 0.5693(5) 0.7407(7) 0.030(3) Uani 1 1 d . . . . .
H57 H 0.825862 0.551738 0.733311 0.036 Uiso 1 1 calc R U . . .
C52 C 0.8185(6) 0.7458(4) 0.8378(7) 0.027(3) Uani 1 1 d . . . . .
H52 H 0.856913 0.726569 0.877740 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2435(5) 0.6934(4) 0.4481(7) 0.015(2) Uani 1 1 d . . . . .
C50 C 0.7062(6) 0.7484(5) 0.7215(8) 0.030(3) Uani 1 1 d . . . . .
H50 H 0.666711 0.730916 0.681020 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5321(5) 0.5318(5) 0.5442(7) 0.028(3) Uani 1 1 d . . . . .
H19A H 0.491056 0.531143 0.536863 0.034 Uiso 1 1 calc R U . . .
H19B H 0.564327 0.548235 0.601254 0.034 Uiso 1 1 calc R U . . .
C02 C 0.3118(5) 0.1164(4) 0.3878(7) 0.022(2) Uani 1 1 d . . . . .
H02 H 0.350468 0.098586 0.406350 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4969(5) 0.3788(5) 0.3472(8) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.1942(5) 0.6070(4) 0.3680(7) 0.016(2) Uani 1 1 d . . . . .
H11 H 0.157689 0.588531 0.321493 0.020 Uiso 1 1 calc R U . . .
C030 C 0.7114(6) 0.8077(5) 0.7267(8) 0.030(3) Uani 1 1 d . . . . .
H030 H 0.674203 0.828831 0.688431 0.036 Uiso 1 1 calc R U . . .
C031 C 0.4493(5) 0.9932(4) 0.7513(7) 0.017(2) Uani 1 1 d . . . . .
H03A H 0.431981 1.012035 0.779345 0.020 Uiso 1 1 calc R U . . .
H03B H 0.464296 0.955910 0.777704 0.020 Uiso 1 1 calc R U . . .
C032 C 0.4890(6) 0.8695(5) 0.6478(8) 0.032(3) Uani 1 1 d . . . . .
C033 C 0.7595(5) 0.6542(4) 0.7693(6) 0.027(3) Uani 1 1 d . . . . .
N034 N 0.7297(7) 1.3524(4) 0.6638(7) 0.045(3) Uani 1 1 d . . . . .
C035 C 0.4591(5) 0.6304(4) 0.2448(8) 0.025(3) Uani 1 1 d . . . . .
H03C H 0.472619 0.669841 0.252752 0.030 Uiso 1 1 calc R U . . .
H03D H 0.417186 0.627105 0.188551 0.030 Uiso 1 1 calc R U . . .
C036 C 0.7368(5) 1.1732(4) 0.6423(7) 0.024(2) Uani 1 1 d . . . . .
C037 C 0.5511(5) 0.4731(5) 0.5407(7) 0.023(2) Uani 1 1 d . . . . .
H03E H 0.556723 0.451393 0.588660 0.028 Uiso 1 1 calc R U . . .
H03F H 0.592474 0.474088 0.549130 0.028 Uiso 1 1 calc R U . . .
C038 C 0.8171(6) 0.8042(5) 0.8367(7) 0.030(3) Uani 1 1 d . . . . .
H038 H 0.855339 0.823485 0.877232 0.036 Uiso 1 1 calc R U . . .
C039 C 0.3118(5) 0.1746(4) 0.3929(6) 0.016(2) Uani 1 1 d . . . . .
H039 H 0.349559 0.195224 0.415092 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6866(5) 0.5963(4) 0.5195(6) 0.019(2) Uani 1 1 d . . . . .
H27 H 0.650598 0.575320 0.505021 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7919(5) 0.6582(4) 0.5661(6) 0.014(2) Uani 1 1 d . . . . .
H29 H 0.829339 0.677922 0.583494 0.017 Uiso 1 1 calc R U . . .
C58 C 0.7078(6) 0.5643(5) 0.7431(7) 0.032(3) Uani 1 1 d . . . . .
H58 H 0.675845 0.542746 0.739862 0.038 Uiso 1 1 calc R U . . .
O46 O 0.4581(5) 0.2856(7) 0.6060(8) 0.103(5) Uani 1 1 d . . . . .
C21 C 0.4926(6) 0.6477(5) 0.3921(8) 0.030(3) Uani 1 1 d . . . . .
H21A H 0.473730 0.685226 0.382371 0.036 Uiso 1 1 calc R U . . .
H21B H 0.536012 0.651800 0.407710 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8047(5) 0.6269(5) 0.7619(7) 0.027(3) Uani 1 1 d . . . . .
H56 H 0.839686 0.646826 0.770918 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7827(7) 1.3268(5) 0.6855(8) 0.039(3) Uani 1 1 d . . . . .
H40 H 0.818625 1.348951 0.703263 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6771(7) 1.3206(5) 0.6365(7) 0.036(3) Uani 1 1 d . . . . .
H41 H 0.639304 1.338422 0.621539 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5071(5) 0.5939(5) 0.2447(8) 0.025(3) Uani 1 1 d . . . . .
H24A H 0.511685 0.607524 0.199798 0.031 Uiso 1 1 calc R U . . .
H24B H 0.548896 0.597506 0.301049 0.031 Uiso 1 1 calc R U . . .
O41 O 0.4542(6) 0.2584(6) 0.4879(14) 0.134(5) Uani 1 1 d . . . . .
N31 N 0.4854(8) 0.2849(7) 0.5714(10) 0.073(3) Uani 1 1 d . . . . .
C39 C 0.7882(6) 1.2683(5) 0.6834(8) 0.032(3) Uani 1 1 d . . . . .
H39 H 0.827550 1.251738 0.702338 0.038 Uiso 1 1 calc R U . . .
O48 O 0.4536(7) 0.7300(5) 0.5486(7) 0.088(4) Uani 1 1 d G . . . .
H48A H 0.471594 0.739052 0.602019 0.133 Uiso 1 1 d G U . . .
H48B H 0.479207 0.736800 0.534641 0.133 Uiso 1 1 d G U . . .
O49 O 0.5682(14) 0.6683(16) 0.7127(16) 0.40(3) Uani 1 1 d G . . . .
H49A H 0.592100 0.697289 0.725247 0.601 Uiso 1 1 d G U . . .
H49B H 0.555551 0.655708 0.662534 0.601 Uiso 1 1 d G U . . .
N18 N 0.4737(7) 0.7988(6) 0.3463(10) 0.073(3) Uani 1 1 d D . . . .
O45 O 0.5391(7) 0.3043(8) 0.6066(10) 0.129(6) Uani 1 1 d . . . . .
O31 O 0.5619(7) 0.7283(4) 0.2699(19) 0.240(15) Uani 1 1 d G . . . .
H31A H 0.543818 0.745414 0.290074 0.360 Uiso 1 1 d G U . . .
H31B H 0.534495 0.723037 0.214997 0.360 Uiso 1 1 d G U . . .
O32 O 0.4209(6) 0.2633(4) 0.2014(9) 0.103(5) Uani 1 1 d G . . . .
H32A H 0.460035 0.258653 0.245270 0.154 Uiso 1 1 d G U . . .
H32B H 0.418943 0.264670 0.154587 0.154 Uiso 1 1 d G U . . .
O28 O 0.4367(6) 0.7842(5) 0.2543(12) 0.134(5) Uani 1 1 d D . . . .
O55 O 0.5533(7) 0.7572(6) 0.5291(15) 0.164(9) Uani 1 1 d G . . . .


_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
Cd4 N010 2.254(8) . ?
Cd4 N007 2.284(8) . ?
Cd4 O21 2.334(6) . ?
Cd4 O20 2.342(6) . ?
Cd4 O24 2.382(7) 2_574 ?
Cd4 O11 2.388(6) 4_565 ?
Cd2 O1 2.246(7) . ?
Cd2 N002 2.308(8) . ?
Cd2 N016 2.310(8) . ?
Cd2 O2 2.322(7) . ?
Cd2 O11 2.377(7) 2_565 ?
Cd2 O24 2.421(6) 4_464 ?
Cd1 O040 2.254(7) . ?
Cd1 O16 2.279(6) . ?
Cd1 O15 2.329(6) . ?
Cd1 N013 2.349(8) . ?
Cd1 N003 2.351(8) 3_545 ?
Cd1 O38 2.355(7) 3_545 ?
Cd5 O006 2.328(7) . ?
Cd5 O37 2.352(7) . ?
Cd5 O008 2.379(6) . ?
Cd5 N16 2.415(8) . ?
Cd5 O42 2.416(7) . ?
Cd5 N20 2.424(8) . ?
Cd5 O36 2.505(6) . ?
Cd5 O30 2.544(7) . ?
Cd3 O3 2.328(7) . ?
Cd3 O009 2.361(7) . ?
Cd3 O00W 2.364(7) . ?
Cd3 O7 2.366(7) . ?
Cd3 N011 2.404(9) . ?
Cd3 N017 2.420(9) . ?
Cd3 O10 2.522(7) . ?
Cd3 O9 2.533(7) . ?
O006 C43 1.271(11) . ?
N007 C1 1.322(13) . ?
N007 C35 1.342(13) . ?
O008 C00V 1.243(11) . ?
O009 C01C 1.240(12) . ?
O24 C00V 1.279(12) . ?
O21 C43 1.231(11) . ?
O42 C01M 1.263(11) . ?
O1 H1A 0.8693 . ?
O1 H1B 0.8684 . ?
O11 C01C 1.276(12) . ?
N002 C015 1.335(13) . ?
N002 C10 1.343(13) . ?
O2 C16 1.256(12) . ?
O15 H15A 0.8780 . ?
O15 H15B 0.8790 . ?
O16 H16A 0.8688 . ?
O16 H16B 0.8682 . ?
O38 C01M 1.252(11) . ?
O9 C20 1.413(13) . ?
O9 C19 1.418(13) . ?
O36 C62 1.415(12) . ?
O36 C46 1.445(12) . ?
O040 C66 1.254(12) . ?
O20 H20A 0.8592 . ?
O20 H20B 0.8593 . ?
O7 C18 1.257(13) . ?
N003 C15 1.325(13) . ?
N003 C026 1.328(13) . ?
O10 C21 1.438(13) . ?
O10 C035 1.440(13) . ?
O37 C032 1.244(14) . ?
O30 C61 1.422(12) . ?
O30 C025 1.436(12) . ?
O3 C16 1.256(12) . ?
N008 C57 1.338(15) . ?
N008 C58 1.343(14) . ?
C00V C02G 1.528(13) . ?
O00W C66 1.260(12) . ?
N20 C031 1.459(12) . ?
N20 C02G 1.461(13) . ?
N20 C02O 1.494(12) . ?
N16 C63 1.466(13) . ?
N16 C42 1.475(12) . ?
N16 C45 1.486(13) . ?
C1 C2 1.386(13) . ?
C1 H1 0.9300 . ?
N010 C34 1.329(12) . ?
N010 C36 1.338(12) . ?
N011 C01O 1.455(13) . ?
N011 C17 1.456(13) . ?
N011 C037 1.491(14) . ?
C23 N017 1.486(13) . ?
C23 C01C 1.497(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N013 C3 1.345(12) . ?
N013 C27 1.346(12) . ?
O6 C18 1.258(14) . ?
C015 C9 1.395(13) . ?
C015 H015 0.9300 . ?
N016 C11 1.325(12) . ?
N016 C12 1.352(13) . ?
N017 C24 1.462(13) . ?
N017 C64 1.463(12) . ?
O33 H33A 0.8500 . ?
O33 H33B 0.8497 . ?
C019 C15 1.373(14) . ?
C019 C023 1.380(13) . ?
C019 H019 0.9300 . ?
C16 C01O 1.523(14) . ?
C43 C42 1.523(14) . ?
N09 C030 1.288(14) . ?
N09 C038 1.331(14) . ?
C45 C61 1.507(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C12 C022 1.379(14) . ?
C12 H12 0.9300 . ?
C2 C32 1.396(13) . ?
C2 H2 0.9300 . ?
C3 C29 1.384(13) . ?
C3 H3 0.9300 . ?
C38 C39 1.338(16) . ?
C38 C027 1.411(16) . ?
C38 C036 1.501(14) . ?
C10 C024 1.369(14) . ?
C10 H10 0.9300 . ?
C35 C33 1.364(14) . ?
C35 H35 0.9300 . ?
C01M C031 1.514(14) . ?
N01 C029 1.323(13) . ?
N01 C02 1.341(13) . ?
C01O H01A 0.9700 . ?
C01O H01B 0.9700 . ?
C8 C9 1.352(14) . ?
C8 C024 1.382(13) . ?
C8 C5 1.477(14) . ?
O26 N18 1.243(16) . ?
C15 H15 0.9300 . ?
O19 C032 1.255(14) . ?
C66 C64 1.523(14) . ?
C36 C37 1.388(14) . ?
C36 H36 0.9300 . ?
C59 C033 1.372(15) . ?
C59 C58 1.385(15) . ?
C59 H59 0.9300 . ?
C32 C33 1.381(13) . ?
C32 C31 1.472(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C9 H9 0.9300 . ?
O47 H47A 0.8500 . ?
O47 H47B 0.8500 . ?
C020 C026 1.388(13) . ?
C020 C023 1.407(14) . ?
C020 H020 0.9300 . ?
O35 H35A 0.8500 . ?
O35 H35B 0.8501 . ?
C022 C14 1.375(14) . ?
C022 H022 0.9300 . ?
C023 C14 1.496(12) . ?
C024 H024 0.9300 . ?
C025 C62 1.475(15) . ?
C025 H02A 0.9700 . ?
C025 H02B 0.9700 . ?
C026 H026 0.9300 . ?
C027 C41 1.381(15) . ?
C027 H027 0.9300 . ?
C028 C34 1.383(14) . ?
C028 C036 1.385(15) . ?
C028 H028 0.9300 . ?
C029 C6 1.392(14) . ?
C029 H029 0.9300 . ?
C5 C6 1.371(14) . ?
C5 C039 1.420(13) . ?
O27 N18 1.210(16) . ?
C63 C032 1.519(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C20 C21 1.492(16) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C6 H6 0.9300 . ?
C37 C036 1.374(15) . ?
C37 H37 0.9300 . ?
C02G H02C 0.9700 . ?
C02G H02D 0.9700 . ?
C17 C18 1.512(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C31 C29 1.387(13) . ?
C31 C30 1.398(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C51 C52 1.382(16) . ?
C51 C50 1.412(15) . ?
C51 C033 1.460(15) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C02O C46 1.503(14) . ?
C02O H02E 0.9700 . ?
C02O H02F 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C30 C27 1.382(13) . ?
C30 H30 0.9300 . ?
C13 C11 1.377(13) . ?
C13 C14 1.402(14) . ?
C13 H13 0.9300 . ?
C57 C56 1.393(15) . ?
C57 H57 0.9300 . ?
C52 C038 1.375(15) . ?
C52 H52 0.9300 . ?
C50 C030 1.398(15) . ?
C50 H50 0.9300 . ?
C19 C037 1.477(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C02 C039 1.375(14) . ?
C02 H02 0.9300 . ?
C11 H11 0.9300 . ?
C030 H030 0.9300 . ?
C031 H03A 0.9700 . ?
C031 H03B 0.9700 . ?
C033 C56 1.395(15) . ?
N034 C40 1.307(17) . ?
N034 C41 1.348(17) . ?
C035 C24 1.494(14) . ?
C035 H03C 0.9700 . ?
C035 H03D 0.9700 . ?
C037 H03E 0.9700 . ?
C037 H03F 0.9700 . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C58 H58 0.9300 . ?
O46 N31 1.198(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C56 H56 0.9300 . ?
C40 C39 1.385(16) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O41 N31 1.42(2) . ?
N31 O45 1.207(18) . ?
C39 H39 0.9300 . ?
O48 H48A 0.8500 . ?
O48 H48B 0.8497 . ?
O49 H49A 0.8500 . ?
O49 H49B 0.8501 . ?
N18 O28 1.443(18) . ?
O31 H31A 0.8501 . ?
O31 H31B 0.8501 . ?
O32 H32A 0.8500 . ?
O32 H32B 0.8500 . ?

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
N010 Cd4 N007 179.2(3) . . ?
N010 Cd4 O21 94.1(3) . . ?
N007 Cd4 O21 85.4(3) . . ?
N010 Cd4 O20 94.0(3) . . ?
N007 Cd4 O20 85.3(2) . . ?
O21 Cd4 O20 84.7(2) . . ?
N010 Cd4 O24 91.3(2) . 2_574 ?
N007 Cd4 O24 89.3(2) . 2_574 ?
O21 Cd4 O24 83.6(2) . 2_574 ?
O20 Cd4 O24 167.5(2) . 2_574 ?
N010 Cd4 O11 93.5(2) . 4_565 ?
N007 Cd4 O11 87.2(2) . 4_565 ?
O21 Cd4 O11 155.3(2) . 4_565 ?
O20 Cd4 O11 118.1(2) . 4_565 ?
O24 Cd4 O11 72.8(2) 2_574 4_565 ?
O1 Cd2 N002 82.8(3) . . ?
O1 Cd2 N016 100.5(3) . . ?
N002 Cd2 N016 174.3(3) . . ?
O1 Cd2 O2 83.8(2) . . ?
N002 Cd2 O2 86.3(3) . . ?
N016 Cd2 O2 98.7(3) . . ?
O1 Cd2 O11 162.1(2) . 2_565 ?
N002 Cd2 O11 87.5(3) . 2_565 ?
N016 Cd2 O11 90.5(2) . 2_565 ?
O2 Cd2 O11 80.7(2) . 2_565 ?
O1 Cd2 O24 122.2(2) . 4_464 ?
N002 Cd2 O24 89.0(3) . 4_464 ?
N016 Cd2 O24 85.2(2) . 4_464 ?
O2 Cd2 O24 152.7(2) . 4_464 ?
O11 Cd2 O24 72.3(2) 2_565 4_464 ?
O040 Cd1 O16 113.2(2) . . ?
O040 Cd1 O15 81.9(2) . . ?
O16 Cd1 O15 164.9(2) . . ?
O040 Cd1 N013 92.1(3) . . ?
O16 Cd1 N013 86.9(2) . . ?
O15 Cd1 N013 93.3(3) . . ?
O040 Cd1 N003 89.3(3) . 3_545 ?
O16 Cd1 N003 91.9(3) . 3_545 ?
O15 Cd1 N003 87.5(3) . 3_545 ?
N013 Cd1 N003 178.4(3) . 3_545 ?
O040 Cd1 O38 161.7(3) . 3_545 ?
O16 Cd1 O38 84.9(2) . 3_545 ?
O15 Cd1 O38 80.1(2) . 3_545 ?
N013 Cd1 O38 86.0(2) . 3_545 ?
N003 Cd1 O38 92.8(3) 3_545 3_545 ?
O006 Cd5 O37 103.6(2) . . ?
O006 Cd5 O008 75.0(2) . . ?
O37 Cd5 O008 87.7(2) . . ?
O006 Cd5 N16 71.8(3) . . ?
O37 Cd5 N16 70.8(3) . . ?
O008 Cd5 N16 134.2(3) . . ?
O006 Cd5 O42 146.3(2) . . ?
O37 Cd5 O42 85.9(2) . . ?
O008 Cd5 O42 138.4(2) . . ?
N16 Cd5 O42 81.3(3) . . ?
O006 Cd5 N20 143.3(2) . . ?
O37 Cd5 N20 86.2(2) . . ?
O008 Cd5 N20 70.1(2) . . ?
N16 Cd5 N20 143.3(3) . . ?
O42 Cd5 N20 68.5(2) . . ?
O006 Cd5 O36 86.8(2) . . ?
O37 Cd5 O36 155.1(2) . . ?
O008 Cd5 O36 73.0(2) . . ?
N16 Cd5 O36 134.1(2) . . ?
O42 Cd5 O36 98.0(2) . . ?
N20 Cd5 O36 72.7(2) . . ?
O006 Cd5 O30 75.9(2) . . ?
O37 Cd5 O30 139.0(2) . . ?
O008 Cd5 O30 129.7(2) . . ?
N16 Cd5 O30 70.3(2) . . ?
O42 Cd5 O30 76.1(2) . . ?
N20 Cd5 O30 119.2(2) . . ?
O36 Cd5 O30 65.2(2) . . ?
O3 Cd3 O009 73.2(2) . . ?
O3 Cd3 O00W 146.3(3) . . ?
O009 Cd3 O00W 140.3(2) . . ?
O3 Cd3 O7 102.9(2) . . ?
O009 Cd3 O7 85.2(2) . . ?
O00W Cd3 O7 87.0(2) . . ?
O3 Cd3 N011 72.4(3) . . ?
O009 Cd3 N011 131.9(3) . . ?
O00W Cd3 N011 81.0(3) . . ?
O7 Cd3 N011 71.0(3) . . ?
O3 Cd3 N017 141.6(3) . . ?
O009 Cd3 N017 70.7(3) . . ?
O00W Cd3 N017 70.0(3) . . ?
O7 Cd3 N017 86.8(3) . . ?
N011 Cd3 N017 144.3(3) . . ?
O3 Cd3 O10 84.4(2) . . ?
O009 Cd3 O10 72.0(2) . . ?
O00W Cd3 O10 101.4(2) . . ?
O7 Cd3 O10 153.1(2) . . ?
N011 Cd3 O10 135.3(3) . . ?
N017 Cd3 O10 72.5(3) . . ?
O3 Cd3 O9 76.3(2) . . ?
O009 Cd3 O9 129.2(2) . . ?
O00W Cd3 O9 76.3(2) . . ?
O7 Cd3 O9 141.4(2) . . ?
N011 Cd3 O9 72.1(3) . . ?
N017 Cd3 O9 118.2(3) . . ?
O10 Cd3 O9 65.4(2) . . ?
C43 O006 Cd5 118.7(6) . . ?
C1 N007 C35 117.5(9) . . ?
C1 N007 Cd4 120.3(6) . . ?
C35 N007 Cd4 122.1(7) . . ?
C00V O008 Cd5 119.4(6) . . ?
C01C O009 Cd3 118.5(6) . . ?
C00V O24 Cd4 154.5(6) . 2_575 ?
C00V O24 Cd2 98.6(6) . 4_565 ?
Cd4 O24 Cd2 106.9(3) 2_575 4_565 ?
C43 O21 Cd4 153.0(6) . . ?
C01M O42 Cd5 116.1(6) . . ?
Cd2 O1 H1A 110.5 . . ?
Cd2 O1 H1B 110.0 . . ?
H1A O1 H1B 103.5 . . ?
C01C O11 Cd2 148.4(6) . 2_564 ?
C01C O11 Cd4 101.5(6) . 4_464 ?
Cd2 O11 Cd4 108.1(3) 2_564 4_464 ?
C015 N002 C10 117.5(8) . . ?
C015 N002 Cd2 121.0(7) . . ?
C10 N002 Cd2 121.4(7) . . ?
C16 O2 Cd2 151.8(7) . . ?
Cd1 O15 H15A 110.5 . . ?
Cd1 O15 H15B 111.1 . . ?
H15A O15 H15B 103.0 . . ?
Cd1 O16 H16A 110.6 . . ?
Cd1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.5 . . ?
C01M O38 Cd1 134.2(7) . 3_455 ?
C20 O9 C19 113.9(8) . . ?
C20 O9 Cd3 111.7(6) . . ?
C19 O9 Cd3 108.7(6) . . ?
C62 O36 C46 114.8(7) . . ?
C62 O36 Cd5 116.8(6) . . ?
C46 O36 Cd5 110.6(5) . . ?
C66 O040 Cd1 120.3(6) . . ?
Cd4 O20 H20A 109.6 . . ?
Cd4 O20 H20B 109.9 . . ?
H20A O20 H20B 104.0 . . ?
C18 O7 Cd3 113.7(7) . . ?
C15 N003 C026 117.6(8) . . ?
C15 N003 Cd1 119.5(6) . 3_455 ?
C026 N003 Cd1 122.9(6) . 3_455 ?
C21 O10 C035 113.3(8) . . ?
C21 O10 Cd3 115.3(6) . . ?
C035 O10 Cd3 109.2(5) . . ?
C032 O37 Cd5 116.2(7) . . ?
C61 O30 C025 112.6(7) . . ?
C61 O30 Cd5 110.6(6) . . ?
C025 O30 Cd5 111.7(5) . . ?
C16 O3 Cd3 118.4(6) . . ?
C57 N008 C58 117.6(9) . . ?
O008 C00V O24 122.8(8) . . ?
O008 C00V C02G 119.9(8) . . ?
O24 C00V C02G 117.2(9) . . ?
C66 O00W Cd3 116.9(6) . . ?
C031 N20 C02G 111.5(7) . . ?
C031 N20 C02O 109.6(7) . . ?
C02G N20 C02O 110.3(8) . . ?
C031 N20 Cd5 107.3(6) . . ?
C02G N20 Cd5 111.7(5) . . ?
C02O N20 Cd5 106.2(5) . . ?
C63 N16 C42 109.1(8) . . ?
C63 N16 C45 111.8(8) . . ?
C42 N16 C45 112.3(8) . . ?
C63 N16 Cd5 106.2(6) . . ?
C42 N16 Cd5 106.1(6) . . ?
C45 N16 Cd5 111.1(6) . . ?
N007 C1 C2 124.0(9) . . ?
N007 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C34 N010 C36 117.2(8) . . ?
C34 N010 Cd4 120.3(7) . . ?
C36 N010 Cd4 122.3(6) . . ?
C01O N011 C17 111.9(8) . . ?
C01O N011 C037 111.5(8) . . ?
C17 N011 C037 111.8(8) . . ?
C01O N011 Cd3 106.6(6) . . ?
C17 N011 Cd3 106.0(6) . . ?
C037 N011 Cd3 108.6(6) . . ?
N017 C23 C01C 113.6(8) . . ?
N017 C23 H23A 108.8 . . ?
C01C C23 H23A 108.8 . . ?
N017 C23 H23B 108.8 . . ?
C01C C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C3 N013 C27 116.4(8) . . ?
C3 N013 Cd1 120.5(6) . . ?
C27 N013 Cd1 123.1(6) . . ?
N002 C015 C9 121.8(9) . . ?
N002 C015 H015 119.1 . . ?
C9 C015 H015 119.1 . . ?
C11 N016 C12 115.9(8) . . ?
C11 N016 Cd2 123.2(7) . . ?
C12 N016 Cd2 120.7(6) . . ?
C24 N017 C64 108.9(8) . . ?
C24 N017 C23 112.9(8) . . ?
C64 N017 C23 112.2(8) . . ?
C24 N017 Cd3 105.5(6) . . ?
C64 N017 Cd3 107.2(6) . . ?
C23 N017 Cd3 109.8(6) . . ?
H33A O33 H33B 109.5 . . ?
C15 C019 C023 118.8(9) . . ?
C15 C019 H019 120.6 . . ?
C023 C019 H019 120.6 . . ?
O3 C16 O2 125.1(10) . . ?
O3 C16 C01O 117.5(9) . . ?
O2 C16 C01O 117.3(9) . . ?
O21 C43 O006 126.5(9) . . ?
O21 C43 C42 116.4(8) . . ?
O006 C43 C42 117.1(8) . . ?
O009 C01C O11 120.3(9) . . ?
O009 C01C C23 121.1(10) . . ?
O11 C01C C23 118.6(9) . . ?
C030 N09 C038 117.5(9) . . ?
N16 C45 C61 111.6(8) . . ?
N16 C42 C43 115.4(8) . . ?
N16 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
N16 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
N016 C12 C022 124.2(9) . . ?
N016 C12 H12 117.9 . . ?
C022 C12 H12 117.9 . . ?
C1 C2 C32 117.6(9) . . ?
C1 C2 H2 121.2 . . ?
C32 C2 H2 121.2 . . ?
N013 C3 C29 123.6(9) . . ?
N013 C3 H3 118.2 . . ?
C29 C3 H3 118.2 . . ?
C39 C38 C027 119.5(10) . . ?
C39 C38 C036 121.5(11) . . ?
C027 C38 C036 118.9(10) . . ?
N002 C10 C024 122.7(9) . . ?
N002 C10 H10 118.6 . . ?
C024 C10 H10 118.6 . . ?
N007 C35 C33 122.8(10) . . ?
N007 C35 H35 118.6 . . ?
C33 C35 H35 118.6 . . ?
O38 C01M O42 125.8(10) . . ?
O38 C01M C031 116.4(9) . . ?
O42 C01M C031 117.7(9) . . ?
C029 N01 C02 115.9(8) . . ?
N011 C01O C16 115.6(8) . . ?
N011 C01O H01A 108.4 . . ?
C16 C01O H01A 108.4 . . ?
N011 C01O H01B 108.4 . . ?
C16 C01O H01B 108.4 . . ?
H01A C01O H01B 107.5 . . ?
C9 C8 C024 117.6(9) . . ?
C9 C8 C5 121.3(9) . . ?
C024 C8 C5 121.1(9) . . ?
N003 C15 C019 124.2(9) . . ?
N003 C15 H15 117.9 . . ?
C019 C15 H15 117.9 . . ?
O040 C66 O00W 125.8(9) . . ?
O040 C66 C64 115.5(9) . . ?
O00W C66 C64 118.7(9) . . ?
N010 C36 C37 122.9(9) . . ?
N010 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C033 C59 C58 120.0(11) . . ?
C033 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C33 C32 C2 118.3(9) . . ?
C33 C32 C31 121.2(8) . . ?
C2 C32 C31 120.5(8) . . ?
N017 C64 C66 113.2(8) . . ?
N017 C64 H64A 108.9 . . ?
C66 C64 H64A 108.9 . . ?
N017 C64 H64B 108.9 . . ?
C66 C64 H64B 108.9 . . ?
H64A C64 H64B 107.8 . . ?
C8 C9 C015 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C015 C9 H9 119.8 . . ?
H47A O47 H47B 109.5 . . ?
C026 C020 C023 118.4(9) . . ?
C026 C020 H020 120.8 . . ?
C023 C020 H020 120.8 . . ?
H35A O35 H35B 109.5 . . ?
C14 C022 C12 119.2(10) . . ?
C14 C022 H022 120.4 . . ?
C12 C022 H022 120.4 . . ?
C019 C023 C020 117.8(9) . . ?
C019 C023 C14 121.0(9) . . ?
C020 C023 C14 121.2(8) . . ?
C10 C024 C8 119.9(9) . . ?
C10 C024 H024 120.1 . . ?
C8 C024 H024 120.1 . . ?
O30 C025 C62 106.6(8) . . ?
O30 C025 H02A 110.4 . . ?
C62 C025 H02A 110.4 . . ?
O30 C025 H02B 110.4 . . ?
C62 C025 H02B 110.4 . . ?
H02A C025 H02B 108.6 . . ?
N003 C026 C020 123.1(9) . . ?
N003 C026 H026 118.5 . . ?
C020 C026 H026 118.5 . . ?
C41 C027 C38 117.9(12) . . ?
C41 C027 H027 121.0 . . ?
C38 C027 H027 121.0 . . ?
C34 C028 C036 118.8(9) . . ?
C34 C028 H028 120.6 . . ?
C036 C028 H028 120.6 . . ?
N01 C029 C6 124.4(9) . . ?
N01 C029 H029 117.8 . . ?
C6 C029 H029 117.8 . . ?
C6 C5 C039 116.5(9) . . ?
C6 C5 C8 123.5(9) . . ?
C039 C5 C8 119.9(9) . . ?
N16 C63 C032 113.7(9) . . ?
N16 C63 H63A 108.8 . . ?
C032 C63 H63A 108.8 . . ?
N16 C63 H63B 108.8 . . ?
C032 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
O9 C20 C21 106.4(9) . . ?
O9 C20 H20C 110.4 . . ?
C21 C20 H20C 110.4 . . ?
O9 C20 H20D 110.4 . . ?
C21 C20 H20D 110.4 . . ?
H20C C20 H20D 108.6 . . ?
C5 C6 C029 119.8(9) . . ?
C5 C6 H6 120.1 . . ?
C029 C6 H6 120.1 . . ?
C036 C37 C36 119.4(10) . . ?
C036 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
N20 C02G C00V 112.7(8) . . ?
N20 C02G H02C 109.1 . . ?
C00V C02G H02C 109.1 . . ?
N20 C02G H02D 109.1 . . ?
C00V C02G H02D 109.1 . . ?
H02C C02G H02D 107.8 . . ?
N011 C17 C18 113.9(9) . . ?
N011 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N011 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C29 C31 C30 116.9(9) . . ?
C29 C31 C32 121.7(8) . . ?
C30 C31 C32 121.3(9) . . ?
O36 C62 C025 109.3(8) . . ?
O36 C62 H62A 109.8 . . ?
C025 C62 H62A 109.8 . . ?
O36 C62 H62B 109.8 . . ?
C025 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C52 C51 C50 116.5(9) . . ?
C52 C51 C033 124.0(10) . . ?
C50 C51 C033 119.3(10) . . ?
N010 C34 C028 123.6(9) . . ?
N010 C34 H34 118.2 . . ?
C028 C34 H34 118.2 . . ?
C35 C33 C32 119.7(9) . . ?
C35 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O30 C61 C45 107.8(8) . . ?
O30 C61 H61A 110.1 . . ?
C45 C61 H61A 110.1 . . ?
O30 C61 H61B 110.1 . . ?
C45 C61 H61B 110.1 . . ?
H61A C61 H61B 108.5 . . ?
N20 C02O C46 112.7(8) . . ?
N20 C02O H02E 109.1 . . ?
C46 C02O H02E 109.1 . . ?
N20 C02O H02F 109.1 . . ?
C46 C02O H02F 109.1 . . ?
H02E C02O H02F 107.8 . . ?
O36 C46 C02O 110.1(8) . . ?
O36 C46 H46A 109.6 . . ?
C02O C46 H46A 109.6 . . ?
O36 C46 H46B 109.6 . . ?
C02O C46 H46B 109.6 . . ?
H46A C46 H46B 108.2 . . ?
C27 C30 C31 119.7(9) . . ?
C27 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C11 C13 C14 119.4(9) . . ?
C11 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N008 C57 C56 122.9(10) . . ?
N008 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C038 C52 C51 119.5(11) . . ?
C038 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C022 C14 C13 117.2(9) . . ?
C022 C14 C023 121.5(9) . . ?
C13 C14 C023 121.3(8) . . ?
C030 C50 C51 118.4(11) . . ?
C030 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
O9 C19 C037 110.7(9) . . ?
O9 C19 H19A 109.5 . . ?
C037 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
C037 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N01 C02 C039 124.4(9) . . ?
N01 C02 H02 117.8 . . ?
C039 C02 H02 117.8 . . ?
O7 C18 O6 123.6(11) . . ?
O7 C18 C17 120.5(9) . . ?
O6 C18 C17 115.9(10) . . ?
N016 C11 C13 124.1(9) . . ?
N016 C11 H11 118.0 . . ?
C13 C11 H11 118.0 . . ?
N09 C030 C50 124.2(11) . . ?
N09 C030 H030 117.9 . . ?
C50 C030 H030 117.9 . . ?
N20 C031 C01M 113.9(8) . . ?
N20 C031 H03A 108.8 . . ?
C01M C031 H03A 108.8 . . ?
N20 C031 H03B 108.8 . . ?
C01M C031 H03B 108.8 . . ?
H03A C031 H03B 107.7 . . ?
O37 C032 O19 126.2(12) . . ?
O37 C032 C63 119.6(10) . . ?
O19 C032 C63 114.2(11) . . ?
C59 C033 C56 117.9(10) . . ?
C59 C033 C51 122.8(10) . . ?
C56 C033 C51 119.2(10) . . ?
C40 N034 C41 118.5(11) . . ?
O10 C035 C24 110.7(9) . . ?
O10 C035 H03C 109.5 . . ?
C24 C035 H03C 109.5 . . ?
O10 C035 H03D 109.5 . . ?
C24 C035 H03D 109.5 . . ?
H03C C035 H03D 108.1 . . ?
C37 C036 C028 118.1(10) . . ?
C37 C036 C38 120.7(10) . . ?
C028 C036 C38 121.1(10) . . ?
C19 C037 N011 113.0(9) . . ?
C19 C037 H03E 109.0 . . ?
N011 C037 H03E 109.0 . . ?
C19 C037 H03F 109.0 . . ?
N011 C037 H03F 109.0 . . ?
H03E C037 H03F 107.8 . . ?
N09 C038 C52 123.9(11) . . ?
N09 C038 H038 118.1 . . ?
C52 C038 H038 118.1 . . ?
C02 C039 C5 118.9(9) . . ?
C02 C039 H039 120.6 . . ?
C5 C039 H039 120.6 . . ?
N013 C27 C30 123.5(9) . . ?
N013 C27 H27 118.2 . . ?
C30 C27 H27 118.2 . . ?
C3 C29 C31 119.8(9) . . ?
C3 C29 H29 120.1 . . ?
C31 C29 H29 120.1 . . ?
N008 C58 C59 122.6(11) . . ?
N008 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
O10 C21 C20 107.5(9) . . ?
O10 C21 H21A 110.2 . . ?
C20 C21 H21A 110.2 . . ?
O10 C21 H21B 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C57 C56 C033 118.9(11) . . ?
C57 C56 H56 120.5 . . ?
C033 C56 H56 120.5 . . ?
N034 C40 C39 123.6(12) . . ?
N034 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
N034 C41 C027 121.7(12) . . ?
N034 C41 H41 119.1 . . ?
C027 C41 H41 119.1 . . ?
N017 C24 C035 112.9(9) . . ?
N017 C24 H24A 109.0 . . ?
C035 C24 H24A 109.0 . . ?
N017 C24 H24B 109.0 . . ?
C035 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O46 N31 O45 122.0(16) . . ?
O46 N31 O41 118.4(16) . . ?
O45 N31 O41 119.6(16) . . ?
C38 C39 C40 118.6(12) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
H48A O48 H48B 109.5 . . ?
H49A O49 H49B 109.5 . . ?
O27 N18 O26 119.3(15) . . ?
O27 N18 O28 127.3(15) . . ?
O26 N18 O28 113.3(14) . . ?
H31A O31 H31B 109.5 . . ?
H32A O32 H32B 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
Cd5 O008 C00V O24 177.5(6) . . . . ?
Cd5 O008 C00V C02G 1.2(11) . . . . ?
Cd4 O24 C00V O008 -176.4(8) 2_575 . . . ?
Cd2 O24 C00V O008 -0.8(10) 4_565 . . . ?
Cd4 O24 C00V C02G 0.1(18) 2_575 . . . ?
Cd2 O24 C00V C02G 175.7(7) 4_565 . . . ?
C35 N007 C1 C2 2.5(14) . . . . ?
Cd4 N007 C1 C2 179.3(7) . . . . ?
C10 N002 C015 C9 2.4(14) . . . . ?
Cd2 N002 C015 C9 -173.5(7) . . . . ?
C01C C23 N017 C24 -91.1(10) . . . . ?
C01C C23 N017 C64 145.4(9) . . . . ?
C01C C23 N017 Cd3 26.3(10) . . . . ?
Cd3 O3 C16 O2 179.1(8) . . . . ?
Cd3 O3 C16 C01O -2.2(12) . . . . ?
Cd2 O2 C16 O3 46(2) . . . . ?
Cd2 O2 C16 C01O -132.9(12) . . . . ?
Cd4 O21 C43 O006 15(2) . . . . ?
Cd4 O21 C43 C42 -162.5(10) . . . . ?
Cd5 O006 C43 O21 -172.6(7) . . . . ?
Cd5 O006 C43 C42 4.6(11) . . . . ?
Cd3 O009 C01C O11 176.5(6) . . . . ?
Cd3 O009 C01C C23 -4.7(12) . . . . ?
Cd2 O11 C01C O009 -157.5(7) 2_564 . . . ?
Cd4 O11 C01C O009 1.8(10) 4_464 . . . ?
Cd2 O11 C01C C23 23.8(16) 2_564 . . . ?
Cd4 O11 C01C C23 -177.0(7) 4_464 . . . ?
N017 C23 C01C O009 -15.8(13) . . . . ?
N017 C23 C01C O11 162.9(8) . . . . ?
C63 N16 C45 C61 163.5(8) . . . . ?
C42 N16 C45 C61 -73.5(10) . . . . ?
Cd5 N16 C45 C61 45.1(9) . . . . ?
C63 N16 C42 C43 -149.0(9) . . . . ?
C45 N16 C42 C43 86.5(10) . . . . ?
Cd5 N16 C42 C43 -35.0(9) . . . . ?
O21 C43 C42 N16 -159.8(9) . . . . ?
O006 C43 C42 N16 22.7(13) . . . . ?
C11 N016 C12 C022 -0.9(14) . . . . ?
Cd2 N016 C12 C022 -176.1(7) . . . . ?
N007 C1 C2 C32 -1.5(15) . . . . ?
C27 N013 C3 C29 0.8(14) . . . . ?
Cd1 N013 C3 C29 179.0(7) . . . . ?
C015 N002 C10 C024 -0.3(14) . . . . ?
Cd2 N002 C10 C024 175.5(7) . . . . ?
C1 N007 C35 C33 -2.5(14) . . . . ?
Cd4 N007 C35 C33 -179.1(8) . . . . ?
Cd1 O38 C01M O42 -19.3(15) 3_455 . . . ?
Cd1 O38 C01M C031 162.9(6) 3_455 . . . ?
Cd5 O42 C01M O38 -161.5(8) . . . . ?
Cd5 O42 C01M C031 16.2(10) . . . . ?
C17 N011 C01O C16 -149.3(9) . . . . ?
C037 N011 C01O C16 84.6(11) . . . . ?
Cd3 N011 C01O C16 -33.9(10) . . . . ?
O3 C16 C01O N011 26.4(14) . . . . ?
O2 C16 C01O N011 -154.8(9) . . . . ?
C026 N003 C15 C019 1.7(15) . . . . ?
Cd1 N003 C15 C019 -177.3(8) 3_455 . . . ?
C023 C019 C15 N003 -1.5(15) . . . . ?
Cd1 O040 C66 O00W -3.7(13) . . . . ?
Cd1 O040 C66 C64 175.8(6) . . . . ?
Cd3 O00W C66 O040 -168.6(7) . . . . ?
Cd3 O00W C66 C64 12.0(11) . . . . ?
C34 N010 C36 C37 -0.9(14) . . . . ?
Cd4 N010 C36 C37 -177.6(7) . . . . ?
C1 C2 C32 C33 0.4(13) . . . . ?
C1 C2 C32 C31 -178.6(8) . . . . ?
C24 N017 C64 C66 76.4(10) . . . . ?
C23 N017 C64 C66 -157.9(8) . . . . ?
Cd3 N017 C64 C66 -37.3(9) . . . . ?
O040 C66 C64 N017 -160.5(8) . . . . ?
O00W C66 C64 N017 19.0(13) . . . . ?
C024 C8 C9 C015 1.8(14) . . . . ?
C5 C8 C9 C015 -177.7(9) . . . . ?
N002 C015 C9 C8 -3.2(15) . . . . ?
N016 C12 C022 C14 0.8(15) . . . . ?
C15 C019 C023 C020 1.4(14) . . . . ?
C15 C019 C023 C14 -179.9(9) . . . . ?
C026 C020 C023 C019 -1.6(14) . . . . ?
C026 C020 C023 C14 179.7(9) . . . . ?
N002 C10 C024 C8 -1.0(15) . . . . ?
C9 C8 C024 C10 0.3(14) . . . . ?
C5 C8 C024 C10 179.7(8) . . . . ?
C61 O30 C025 C62 -178.9(9) . . . . ?
Cd5 O30 C025 C62 -53.7(9) . . . . ?
C15 N003 C026 C020 -1.9(15) . . . . ?
Cd1 N003 C026 C020 177.1(8) 3_455 . . . ?
C023 C020 C026 N003 1.9(16) . . . . ?
C39 C38 C027 C41 2.0(16) . . . . ?
C036 C38 C027 C41 -176.4(10) . . . . ?
C02 N01 C029 C6 -1.2(15) . . . . ?
C9 C8 C5 C6 144.0(10) . . . . ?
C024 C8 C5 C6 -35.3(14) . . . . ?
C9 C8 C5 C039 -31.8(13) . . . . ?
C024 C8 C5 C039 148.8(9) . . . . ?
C42 N16 C63 C032 77.9(10) . . . . ?
C45 N16 C63 C032 -157.4(8) . . . . ?
Cd5 N16 C63 C032 -36.1(10) . . . . ?
C19 O9 C20 C21 -179.9(9) . . . . ?
Cd3 O9 C20 C21 -56.3(10) . . . . ?
C039 C5 C6 C029 0.5(14) . . . . ?
C8 C5 C6 C029 -175.5(9) . . . . ?
N01 C029 C6 C5 0.2(16) . . . . ?
N010 C36 C37 C036 0.8(15) . . . . ?
C031 N20 C02G C00V 147.6(8) . . . . ?
C02O N20 C02G C00V -90.4(9) . . . . ?
Cd5 N20 C02G C00V 27.5(9) . . . . ?
O008 C00V C02G N20 -20.2(12) . . . . ?
O24 C00V C02G N20 163.2(8) . . . . ?
C01O N011 C17 C18 79.5(11) . . . . ?
C037 N011 C17 C18 -154.6(9) . . . . ?
Cd3 N011 C17 C18 -36.4(10) . . . . ?
C33 C32 C31 C29 139.0(10) . . . . ?
C2 C32 C31 C29 -42.0(13) . . . . ?
C33 C32 C31 C30 -38.4(13) . . . . ?
C2 C32 C31 C30 140.5(10) . . . . ?
C46 O36 C62 C025 -170.1(8) . . . . ?
Cd5 O36 C62 C025 -38.2(10) . . . . ?
O30 C025 C62 O36 60.3(11) . . . . ?
C36 N010 C34 C028 1.1(14) . . . . ?
Cd4 N010 C34 C028 177.9(7) . . . . ?
C036 C028 C34 N010 -1.3(15) . . . . ?
N007 C35 C33 C32 1.5(16) . . . . ?
C2 C32 C33 C35 -0.4(14) . . . . ?
C31 C32 C33 C35 178.6(9) . . . . ?
C025 O30 C61 C45 170.8(8) . . . . ?
Cd5 O30 C61 C45 45.0(9) . . . . ?
N16 C45 C61 O30 -61.7(10) . . . . ?
C031 N20 C02O C46 -167.4(8) . . . . ?
C02G N20 C02O C46 69.4(10) . . . . ?
Cd5 N20 C02O C46 -51.8(9) . . . . ?
C62 O36 C46 C02O 100.1(10) . . . . ?
Cd5 O36 C46 C02O -34.7(9) . . . . ?
N20 C02O C46 O36 60.7(11) . . . . ?
C29 C31 C30 C27 0.4(14) . . . . ?
C32 C31 C30 C27 178.0(9) . . . . ?
C58 N008 C57 C56 -1.3(16) . . . . ?
C50 C51 C52 C038 -0.6(15) . . . . ?
C033 C51 C52 C038 174.3(10) . . . . ?
C12 C022 C14 C13 0.6(14) . . . . ?
C12 C022 C14 C023 -179.2(9) . . . . ?
C11 C13 C14 C022 -1.9(13) . . . . ?
C11 C13 C14 C023 177.9(8) . . . . ?
C019 C023 C14 C022 26.4(13) . . . . ?
C020 C023 C14 C022 -154.9(10) . . . . ?
C019 C023 C14 C13 -153.4(9) . . . . ?
C020 C023 C14 C13 25.3(13) . . . . ?
C52 C51 C50 C030 1.0(15) . . . . ?
C033 C51 C50 C030 -174.2(9) . . . . ?
C20 O9 C19 C037 166.7(9) . . . . ?
Cd3 O9 C19 C037 41.4(9) . . . . ?
C029 N01 C02 C039 1.7(14) . . . . ?
Cd3 O7 C18 O6 -161.8(10) . . . . ?
Cd3 O7 C18 C17 16.4(12) . . . . ?
N011 C17 C18 O7 15.3(15) . . . . ?
N011 C17 C18 O6 -166.4(10) . . . . ?
C12 N016 C11 C13 -0.6(13) . . . . ?
Cd2 N016 C11 C13 174.6(7) . . . . ?
C14 C13 C11 N016 2.0(14) . . . . ?
C038 N09 C030 C50 -1.1(15) . . . . ?
C51 C50 C030 N09 -0.1(16) . . . . ?
C02G N20 C031 C01M -162.0(8) . . . . ?
C02O N20 C031 C01M 75.5(10) . . . . ?
Cd5 N20 C031 C01M -39.4(9) . . . . ?
O38 C01M C031 N20 -165.0(8) . . . . ?
O42 C01M C031 N20 17.1(12) . . . . ?
Cd5 O37 C032 O19 -164.6(10) . . . . ?
Cd5 O37 C032 C63 12.8(12) . . . . ?
N16 C63 C032 O37 17.9(14) . . . . ?
N16 C63 C032 O19 -164.4(10) . . . . ?
C58 C59 C033 C56 -1.6(16) . . . . ?
C58 C59 C033 C51 173.7(10) . . . . ?
C52 C51 C033 C59 137.2(11) . . . . ?
C50 C51 C033 C59 -48.1(14) . . . . ?
C52 C51 C033 C56 -47.6(15) . . . . ?
C50 C51 C033 C56 127.2(11) . . . . ?
C21 O10 C035 C24 97.1(10) . . . . ?
Cd3 O10 C035 C24 -33.0(10) . . . . ?
C36 C37 C036 C028 -0.9(15) . . . . ?
C36 C37 C036 C38 -177.4(10) . . . . ?
C34 C028 C036 C37 1.1(15) . . . . ?
C34 C028 C036 C38 177.6(9) . . . . ?
C39 C38 C036 C37 31.7(16) . . . . ?
C027 C38 C036 C37 -149.9(10) . . . . ?
C39 C38 C036 C028 -144.7(11) . . . . ?
C027 C38 C036 C028 33.6(15) . . . . ?
O9 C19 C037 N011 -61.2(11) . . . . ?
C01O N011 C037 C19 -71.8(11) . . . . ?
C17 N011 C037 C19 162.1(9) . . . . ?
Cd3 N011 C037 C19 45.5(10) . . . . ?
C030 N09 C038 C52 1.6(15) . . . . ?
C51 C52 C038 N09 -0.7(16) . . . . ?
N01 C02 C039 C5 -1.1(15) . . . . ?
C6 C5 C039 C02 -0.1(13) . . . . ?
C8 C5 C039 C02 176.1(9) . . . . ?
C3 N013 C27 C30 1.2(14) . . . . ?
Cd1 N013 C27 C30 -177.0(7) . . . . ?
C31 C30 C27 N013 -1.8(15) . . . . ?
N013 C3 C29 C31 -2.1(14) . . . . ?
C30 C31 C29 C3 1.4(13) . . . . ?
C32 C31 C29 C3 -176.2(8) . . . . ?
C57 N008 C58 C59 3.9(16) . . . . ?
C033 C59 C58 N008 -2.5(17) . . . . ?
C035 O10 C21 C20 -167.3(9) . . . . ?
Cd3 O10 C21 C20 -40.3(10) . . . . ?
O9 C20 C21 O10 63.5(12) . . . . ?
N008 C57 C56 C033 -2.7(16) . . . . ?
C59 C033 C56 C57 4.1(15) . . . . ?
C51 C033 C56 C57 -171.4(10) . . . . ?
C41 N034 C40 C39 -1.2(17) . . . . ?
C40 N034 C41 C027 -0.7(16) . . . . ?
C38 C027 C41 N034 0.3(16) . . . . ?
C64 N017 C24 C035 -169.1(9) . . . . ?
C23 N017 C24 C035 65.6(12) . . . . ?
Cd3 N017 C24 C035 -54.3(10) . . . . ?
O10 C035 C24 N017 62.1(12) . . . . ?
C027 C38 C39 C40 -3.6(16) . . . . ?
C036 C38 C39 C40 174.7(10) . . . . ?
N034 C40 C39 C38 3.4(18) . . . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.112



