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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_313-11Cd1
_database_code_depnum_ccdc_archive 'CCDC 1846591'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H21 Cd N3 O7'
_chemical_formula_weight         671.92

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5741(5)
_cell_length_b                   17.1983(11)
_cell_length_c                   14.7782(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.099(5)
_cell_angle_gamma                90
_cell_volume                     2840.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      3.512
_cell_measurement_theta_max      25.049

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.797
_exptl_transmission_factor_max   0.834
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9950
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.512
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_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             5019
_reflns_number_gt                2913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5019
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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 0.77541(4) 0.12912(3) 0.73004(3) 0.03895(19) Uani 1 1 d . . . . .
N1 N 0.5994(5) 0.1111(4) 0.6078(4) 0.0512(17) Uani 1 1 d . . . . .
N2 N 0.9764(5) 0.1366(4) 0.8236(4) 0.0440(15) Uani 1 1 d . . . . .
N3 N 0.8370(5) 0.0072(3) 0.7894(4) 0.0426(15) Uani 1 1 d . . . . .
O1 O 0.8318(4) 0.2197(3) 0.6349(3) 0.0529(14) Uani 1 1 d . . . . .
O2 O 0.8897(4) 0.1032(3) 0.6039(3) 0.0442(12) Uani 1 1 d . . . . .
O3 O 1.1570(4) 0.3845(3) 0.3437(4) 0.0614(16) Uani 1 1 d . . . . .
O4 O 1.2087(4) 0.2679(3) 0.3073(3) 0.0605(15) Uani 1 1 d . . . . .
O5 O 0.9716(4) 0.3370(3) 0.6108(3) 0.0563(15) Uani 1 1 d . . . . .
O6 O 1.4302(4) 0.5087(3) 0.8497(4) 0.0647(16) Uani 1 1 d . . . . .
H6 H 1.4826 0.5420 0.8633 0.097 Uiso 1 1 calc R U . . .
O7 O 1.3084(5) 0.6122(4) 0.8162(5) 0.0760(18) Uani 1 1 d . . . . .
C1 C 0.8904(5) 0.1754(5) 0.5966(4) 0.0335(16) Uani 1 1 d . . . . .
C2 C 0.9624(5) 0.2119(4) 0.5363(4) 0.0300(15) Uani 1 1 d . . . . .
C3 C 0.9993(5) 0.2888(4) 0.5440(5) 0.0354(17) Uani 1 1 d . . . . .
C4 C 1.0627(5) 0.3209(4) 0.4850(4) 0.0412(18) Uani 1 1 d . . . . .
H4 H 1.0859 0.3728 0.4911 0.049 Uiso 1 1 calc R U . . .
C5 C 1.0908(5) 0.2745(4) 0.4171(5) 0.0352(16) Uani 1 1 d . . . . .
C6 C 1.1559(6) 0.3133(5) 0.3515(5) 0.045(2) Uani 1 1 d . . . . .
C7 C 1.0591(5) 0.1977(4) 0.4103(5) 0.0398(18) Uani 1 1 d . . . . .
H7 H 1.0813 0.1661 0.3666 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9948(5) 0.1672(4) 0.4677(4) 0.0373(17) Uani 1 1 d . . . . .
H8 H 0.9721 0.1152 0.4609 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0608(6) 0.3860(5) 0.6604(5) 0.0463(19) Uani 1 1 d . . . . .
C10 C 1.1736(6) 0.3582(5) 0.7051(5) 0.056(2) Uani 1 1 d . . . . .
H10 H 1.1914 0.3058 0.7007 0.067 Uiso 1 1 calc R U . . .
C11 C 1.2592(6) 0.4079(5) 0.7559(5) 0.056(2) Uani 1 1 d . . . . .
H11 H 1.3343 0.3890 0.7870 0.067 Uiso 1 1 calc R U . . .
C12 C 1.2334(6) 0.4865(5) 0.7607(5) 0.0466(19) Uani 1 1 d . . . . .
C13 C 1.3244(7) 0.5429(6) 0.8109(6) 0.056(2) Uani 1 1 d . . . . .
C14 C 1.1217(6) 0.5138(5) 0.7161(5) 0.055(2) Uani 1 1 d . . . . .
H14 H 1.1047 0.5664 0.7198 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0337(6) 0.4642(5) 0.6658(5) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.9580 0.4829 0.6362 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4952(7) 0.1353(5) 0.6185(6) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.4896 0.1454 0.6791 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3946(7) 0.1464(6) 0.5459(7) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.3230 0.1632 0.5566 0.099 Uiso 1 1 calc R U . . .
C18 C 0.4044(7) 0.1316(6) 0.4563(6) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.3399 0.1404 0.4047 0.105 Uiso 1 1 calc R U . . .
C19 C 0.5082(7) 0.1041(6) 0.4447(6) 0.083(3) Uani 1 1 d . . . . .
H19 H 0.5152 0.0918 0.3851 0.100 Uiso 1 1 calc R U . . .
C20 C 0.6043(7) 0.0943(5) 0.5218(6) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.6755 0.0750 0.5128 0.077 Uiso 1 1 calc R U . . .
C21 C 1.0422(7) 0.2012(5) 0.8389(6) 0.068(2) Uani 1 1 d . . . . .
H21 H 1.0089 0.2479 0.8126 0.081 Uiso 1 1 calc R U . . .
C22 C 1.1608(8) 0.2000(7) 0.8940(7) 0.091(4) Uani 1 1 d . . . . .
H22 H 1.2069 0.2450 0.9026 0.109 Uiso 1 1 calc R U . . .
C23 C 1.2065(8) 0.1337(8) 0.9336(7) 0.091(4) Uani 1 1 d . . . . .
H23 H 1.2845 0.1333 0.9716 0.109 Uiso 1 1 calc R U . . .
C24 C 1.1406(7) 0.0640(6) 0.9200(6) 0.063(2) Uani 1 1 d . . . . .
C25 C 1.0230(5) 0.0705(5) 0.8625(5) 0.0437(19) Uani 1 1 d . . . . .
C26 C 1.1828(8) -0.0088(8) 0.9606(7) 0.093(4) Uani 1 1 d . . . . .
H26 H 1.2612 -0.0128 0.9972 0.112 Uiso 1 1 calc R U . . .
C27 C 1.1130(10) -0.0718(7) 0.9479(7) 0.098(4) Uani 1 1 d . . . . .
H27 H 1.1426 -0.1179 0.9781 0.118 Uiso 1 1 calc R U . . .
C28 C 0.9930(8) -0.0699(5) 0.8885(6) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.9495(6) 0.0001(4) 0.8448(5) 0.0424(18) Uani 1 1 d . . . . .
C30 C 0.9149(11) -0.1336(6) 0.8735(8) 0.087(4) Uani 1 1 d . . . . .
H30 H 0.9418 -0.1817 0.8992 0.105 Uiso 1 1 calc R U . . .
C31 C 0.8014(10) -0.1255(6) 0.8221(8) 0.083(3) Uani 1 1 d . . . . .
H31 H 0.7477 -0.1667 0.8152 0.099 Uiso 1 1 calc R U . . .
C32 C 0.7662(7) -0.0546(5) 0.7796(6) 0.061(2) Uani 1 1 d . . . . .
H32 H 0.6884 -0.0500 0.7420 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.304(4) . ?
Cd1 N3 2.313(6) . ?
Cd1 O4 2.344(5) 4_566 ?
Cd1 N1 2.365(6) . ?
Cd1 N2 2.380(5) . ?
Cd1 O3 2.440(5) 4_566 ?
Cd1 O2 2.591(4) . ?
N1 C20 1.319(9) . ?
N1 C16 1.324(8) . ?
N2 C25 1.323(8) . ?
N2 C21 1.333(9) . ?
N3 C32 1.326(9) . ?
N3 C29 1.352(8) . ?
O1 C1 1.249(7) . ?
O2 C1 1.248(8) . ?
O3 C6 1.231(9) . ?
O3 Cd1 2.440(5) 4_665 ?
O4 C6 1.272(8) . ?
O4 Cd1 2.344(5) 4_665 ?
O5 C9 1.386(8) . ?
O5 C3 1.389(7) . ?
O6 C13 1.344(9) . ?
O6 H6 0.8200 . ?
O7 C13 1.213(10) . ?
C1 C2 1.506(8) . ?
C2 C3 1.384(9) . ?
C2 C8 1.400(8) . ?
C3 C4 1.392(8) . ?
C4 C5 1.386(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.367(9) . ?
C5 C6 1.527(9) . ?
C6 Cd1 2.722(7) 4_665 ?
C7 C8 1.371(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.386(9) . ?
C9 C15 1.387(10) . ?
C10 C11 1.374(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(10) . ?
C11 H11 0.9300 . ?
C12 C14 1.371(9) . ?
C12 C13 1.481(10) . ?
C14 C15 1.387(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.342(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.402(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.327(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(9) . ?
C24 C26 1.420(13) . ?
C25 C29 1.463(9) . ?
C26 C27 1.335(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.437(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(10) . ?
C28 C30 1.400(12) . ?
C30 C31 1.342(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N3 137.41(16) . . ?
O1 Cd1 O4 88.17(17) . 4_566 ?
N3 Cd1 O4 127.47(19) . 4_566 ?
O1 Cd1 N1 86.96(19) . . ?
N3 Cd1 N1 106.9(2) . . ?
O4 Cd1 N1 98.2(2) 4_566 . ?
O1 Cd1 N2 85.90(19) . . ?
N3 Cd1 N2 70.8(2) . . ?
O4 Cd1 N2 94.16(18) 4_566 . ?
N1 Cd1 N2 165.48(19) . . ?
O1 Cd1 O3 141.65(17) . 4_566 ?
N3 Cd1 O3 79.90(18) . 4_566 ?
O4 Cd1 O3 54.68(17) 4_566 4_566 ?
N1 Cd1 O3 89.24(19) . 4_566 ?
N2 Cd1 O3 104.15(19) . 4_566 ?
O1 Cd1 O2 53.00(15) . . ?
N3 Cd1 O2 87.26(17) . . ?
O4 Cd1 O2 140.84(17) 4_566 . ?
N1 Cd1 O2 85.84(17) . . ?
N2 Cd1 O2 79.76(16) . . ?
O3 Cd1 O2 164.29(17) 4_566 . ?
C20 N1 C16 117.0(7) . . ?
C20 N1 Cd1 121.3(5) . . ?
C16 N1 Cd1 119.9(5) . . ?
C25 N2 C21 119.5(7) . . ?
C25 N2 Cd1 115.6(4) . . ?
C21 N2 Cd1 124.9(5) . . ?
C32 N3 C29 117.7(7) . . ?
C32 N3 Cd1 124.4(5) . . ?
C29 N3 Cd1 117.7(5) . . ?
C1 O1 Cd1 98.0(4) . . ?
C1 O2 Cd1 84.6(4) . . ?
C6 O3 Cd1 89.4(4) . 4_665 ?
C6 O4 Cd1 92.9(4) . 4_665 ?
C9 O5 C3 117.5(5) . . ?
C13 O6 H6 109.5 . . ?
O2 C1 O1 123.5(6) . . ?
O2 C1 C2 118.9(6) . . ?
O1 C1 C2 117.6(7) . . ?
C3 C2 C8 116.7(6) . . ?
C3 C2 C1 123.7(6) . . ?
C8 C2 C1 119.5(6) . . ?
C2 C3 O5 120.4(6) . . ?
C2 C3 C4 121.9(6) . . ?
O5 C3 C4 117.7(6) . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C7 C5 C4 120.0(6) . . ?
C7 C5 C6 122.8(6) . . ?
C4 C5 C6 117.2(6) . . ?
O3 C6 O4 123.0(7) . . ?
O3 C6 C5 120.8(7) . . ?
O4 C6 C5 116.2(7) . . ?
O3 C6 Cd1 63.7(4) . 4_665 ?
O4 C6 Cd1 59.3(3) . 4_665 ?
C5 C6 Cd1 175.5(6) . 4_665 ?
C5 C7 C8 120.2(6) . . ?
C5 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C2 121.9(6) . . ?
C7 C8 H8 119.1 . . ?
C2 C8 H8 119.1 . . ?
O5 C9 C10 121.4(7) . . ?
O5 C9 C15 118.2(7) . . ?
C10 C9 C15 120.4(7) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C14 C12 C11 119.8(7) . . ?
C14 C12 C13 118.4(8) . . ?
C11 C12 C13 121.8(7) . . ?
O7 C13 O6 122.6(8) . . ?
O7 C13 C12 125.1(8) . . ?
O6 C13 C12 112.2(8) . . ?
C12 C14 C15 121.0(8) . . ?
C12 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C9 C15 C14 118.8(7) . . ?
C9 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N1 C16 C17 124.2(8) . . ?
N1 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
C16 C17 C18 117.3(8) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C19 C18 C17 119.1(8) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N1 C20 C19 122.7(8) . . ?
N1 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N2 C21 C22 121.0(9) . . ?
N2 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.2(9) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 122.0(9) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 115.0(9) . . ?
C23 C24 C26 125.3(9) . . ?
C25 C24 C26 119.7(9) . . ?
N2 C25 C24 123.4(8) . . ?
N2 C25 C29 118.7(6) . . ?
C24 C25 C29 117.9(8) . . ?
C27 C26 C24 121.9(10) . . ?
C27 C26 H26 119.1 . . ?
C24 C26 H26 119.1 . . ?
C26 C27 C28 121.3(10) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C30 117.5(8) . . ?
C29 C28 C27 118.5(9) . . ?
C30 C28 C27 124.0(10) . . ?
N3 C29 C28 122.1(7) . . ?
N3 C29 C25 117.2(6) . . ?
C28 C29 C25 120.5(7) . . ?
C31 C30 C28 120.4(9) . . ?
C31 C30 H30 119.8 . . ?
C28 C30 H30 119.8 . . ?
C30 C31 C32 118.5(9) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
N3 C32 C31 123.8(8) . . ?
N3 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?

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
Cd1 O2 C1 O1 -9.5(6) . . . . ?
Cd1 O2 C1 C2 172.4(5) . . . . ?
Cd1 O1 C1 O2 10.7(7) . . . . ?
Cd1 O1 C1 C2 -171.1(4) . . . . ?
O2 C1 C2 C3 -160.0(6) . . . . ?
O1 C1 C2 C3 21.8(9) . . . . ?
O2 C1 C2 C8 20.2(9) . . . . ?
O1 C1 C2 C8 -158.0(6) . . . . ?
C8 C2 C3 O5 -179.5(5) . . . . ?
C1 C2 C3 O5 0.7(10) . . . . ?
C8 C2 C3 C4 1.8(9) . . . . ?
C1 C2 C3 C4 -178.1(6) . . . . ?
C9 O5 C3 C2 137.4(7) . . . . ?
C9 O5 C3 C4 -43.9(9) . . . . ?
C2 C3 C4 C5 -0.7(10) . . . . ?
O5 C3 C4 C5 -179.4(6) . . . . ?
C3 C4 C5 C7 -1.7(10) . . . . ?
C3 C4 C5 C6 177.5(6) . . . . ?
Cd1 O3 C6 O4 1.2(7) 4_665 . . . ?
Cd1 O3 C6 C5 -179.6(5) 4_665 . . . ?
Cd1 O4 C6 O3 -1.3(8) 4_665 . . . ?
Cd1 O4 C6 C5 179.5(5) 4_665 . . . ?
C7 C5 C6 O3 161.9(7) . . . . ?
C4 C5 C6 O3 -17.3(10) . . . . ?
C7 C5 C6 O4 -18.9(10) . . . . ?
C4 C5 C6 O4 161.9(6) . . . . ?
C4 C5 C7 C8 2.9(10) . . . . ?
C6 C5 C7 C8 -176.2(6) . . . . ?
C5 C7 C8 C2 -1.8(10) . . . . ?
C3 C2 C8 C7 -0.5(9) . . . . ?
C1 C2 C8 C7 179.3(6) . . . . ?
C3 O5 C9 C10 -51.5(9) . . . . ?
C3 O5 C9 C15 129.7(7) . . . . ?
O5 C9 C10 C11 -178.2(6) . . . . ?
C15 C9 C10 C11 0.6(11) . . . . ?
C9 C10 C11 C12 -1.4(12) . . . . ?
C10 C11 C12 C14 1.3(12) . . . . ?
C10 C11 C12 C13 -177.2(7) . . . . ?
C14 C12 C13 O7 0.0(13) . . . . ?
C11 C12 C13 O7 178.5(8) . . . . ?
C14 C12 C13 O6 -178.8(7) . . . . ?
C11 C12 C13 O6 -0.3(11) . . . . ?
C11 C12 C14 C15 -0.3(12) . . . . ?
C13 C12 C14 C15 178.2(7) . . . . ?
O5 C9 C15 C14 179.2(6) . . . . ?
C10 C9 C15 C14 0.4(12) . . . . ?
C12 C14 C15 C9 -0.6(12) . . . . ?
C20 N1 C16 C17 -2.4(14) . . . . ?
Cd1 N1 C16 C17 162.3(8) . . . . ?
N1 C16 C17 C18 -0.4(16) . . . . ?
C16 C17 C18 C19 2.9(17) . . . . ?
C17 C18 C19 C20 -2.6(17) . . . . ?
C16 N1 C20 C19 2.8(14) . . . . ?
Cd1 N1 C20 C19 -161.8(7) . . . . ?
C18 C19 C20 N1 -0.3(16) . . . . ?
C25 N2 C21 C22 1.3(12) . . . . ?
Cd1 N2 C21 C22 -179.0(6) . . . . ?
N2 C21 C22 C23 -2.0(15) . . . . ?
C21 C22 C23 C24 1.7(16) . . . . ?
C22 C23 C24 C25 -0.7(15) . . . . ?
C22 C23 C24 C26 -179.3(10) . . . . ?
C21 N2 C25 C24 -0.2(11) . . . . ?
Cd1 N2 C25 C24 -180.0(5) . . . . ?
C21 N2 C25 C29 -179.9(6) . . . . ?
Cd1 N2 C25 C29 0.3(8) . . . . ?
C23 C24 C25 N2 -0.1(11) . . . . ?
C26 C24 C25 N2 178.6(8) . . . . ?
C23 C24 C25 C29 179.7(7) . . . . ?
C26 C24 C25 C29 -1.7(11) . . . . ?
C23 C24 C26 C27 176.9(11) . . . . ?
C25 C24 C26 C27 -1.7(15) . . . . ?
C24 C26 C27 C28 3.1(17) . . . . ?
C26 C27 C28 C29 -0.9(14) . . . . ?
C26 C27 C28 C30 -179.0(10) . . . . ?
C32 N3 C29 C28 2.1(10) . . . . ?
Cd1 N3 C29 C28 176.3(5) . . . . ?
C32 N3 C29 C25 -174.2(6) . . . . ?
Cd1 N3 C29 C25 -0.1(8) . . . . ?
C30 C28 C29 N3 -0.5(11) . . . . ?
C27 C28 C29 N3 -178.7(7) . . . . ?
C30 C28 C29 C25 175.7(7) . . . . ?
C27 C28 C29 C25 -2.5(10) . . . . ?
N2 C25 C29 N3 -0.2(9) . . . . ?
C24 C25 C29 N3 -179.9(6) . . . . ?
N2 C25 C29 C28 -176.6(6) . . . . ?
C24 C25 C29 C28 3.7(10) . . . . ?
C29 C28 C30 C31 -2.7(13) . . . . ?
C27 C28 C30 C31 175.4(9) . . . . ?
C28 C30 C31 C32 4.2(14) . . . . ?
C29 N3 C32 C31 -0.6(11) . . . . ?
Cd1 N3 C32 C31 -174.3(6) . . . . ?
C30 C31 C32 N3 -2.6(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31 O1 0.93 2.36 3.222(10) 154.2 2_646
C20 H20 O2 0.93 2.54 3.212(9) 129.4 .
O6 H6 O2 0.82 1.77 2.590(6) 172.0 2_756
O6 H6 O2 0.82 1.77 2.590(6) 172.0 2_756
C20 H20 O2 0.93 2.54 3.212(9) 129.4 .
C31 H31 O1 0.93 2.36 3.222(10) 154.2 2_646

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.103


# start Validation Reply Form
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 13 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Resid. Density on Cd1 1.51 eA-3
RESPONSE: A residual peak around the heavy atom is commmon.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_362-4Cd
_database_code_depnum_ccdc_archive 'CCDC 1846596'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 Cd3 N2 O18'
_chemical_formula_weight         1093.81

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                   7.55473(20)
_cell_length_b                   14.2041(5)
_cell_length_c                   16.6418(6)
_cell_angle_alpha                82.805(3)
_cell_angle_beta                 81.780(3)
_cell_angle_gamma                87.608(2)
_cell_volume                     1753.02(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11113
_cell_measurement_theta_min      3.428
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   0.630
_exptl_transmission_factor_max   0.666
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.891
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11113
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             6171
_reflns_number_gt                5142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+1.0961P] 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         6171
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5498(4) 0.0584(2) 0.2633(2) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.5683(4) -0.0461(2) 0.2866(2) 0.0182(7) Uani 1 1 d . . . . .
C3 C 0.4375(4) -0.0988(2) 0.3393(2) 0.0209(8) Uani 1 1 d . . . . .
C4 C 0.4594(4) -0.1955(2) 0.3592(2) 0.0223(8) Uani 1 1 d . . . . .
H4 H 0.3715 -0.2293 0.3947 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6133(4) -0.2424(2) 0.3260(2) 0.0204(8) Uani 1 1 d . . . . .
C6 C 0.6411(4) -0.3468(2) 0.3471(2) 0.0224(8) Uani 1 1 d . . . . .
C7 C 0.7438(4) -0.1910(2) 0.2740(2) 0.0257(8) Uani 1 1 d . . . . .
H7 H 0.8461 -0.2220 0.2511 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7232(4) -0.0945(2) 0.2558(2) 0.0248(8) Uani 1 1 d . . . . .
H8 H 0.8142 -0.0607 0.2224 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1663(4) -0.0907(2) 0.4324(2) 0.0264(9) Uani 1 1 d . . . . .
C10 C 0.2102(5) -0.1185(3) 0.5089(2) 0.0317(9) Uani 1 1 d . . . . .
H10 H 0.3258 -0.1111 0.5199 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0804(4) -0.1580(3) 0.5702(2) 0.0282(9) Uani 1 1 d . . . . .
H11 H 0.1095 -0.1780 0.6222 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0928(4) -0.1678(2) 0.5539(2) 0.0233(8) Uani 1 1 d . . . . .
C13 C -0.2325(4) -0.2086(2) 0.6210(2) 0.0231(8) Uani 1 1 d . . . . .
C14 C -0.1340(5) -0.1381(3) 0.4766(3) 0.0351(10) Uani 1 1 d . . . . .
H14 H -0.2500 -0.1439 0.4656 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0043(5) -0.0995(3) 0.4149(3) 0.0369(10) Uani 1 1 d . . . . .
H15 H -0.0323 -0.0800 0.3626 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4411(4) 0.4509(2) 0.2338(2) 0.0223(8) Uani 1 1 d . . . . .
C17 C 0.4089(4) 0.5553(2) 0.2135(2) 0.0210(8) Uani 1 1 d . . . . .
C18 C 0.5301(4) 0.6089(2) 0.1565(2) 0.0224(8) Uani 1 1 d . . . . .
C19 C 0.5008(4) 0.7049(2) 0.1364(2) 0.0223(8) Uani 1 1 d . . . . .
H19 H 0.5816 0.7397 0.0977 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3488(4) 0.7496(2) 0.1745(2) 0.0210(8) Uani 1 1 d . . . . .
C21 C 0.3147(4) 0.8538(2) 0.1558(2) 0.0222(8) Uani 1 1 d . . . . .
C22 C 0.2297(4) 0.6966(3) 0.2324(2) 0.0287(9) Uani 1 1 d . . . . .
H22 H 0.1302 0.7263 0.2590 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2581(4) 0.5999(3) 0.2506(2) 0.0286(9) Uani 1 1 d . . . . .
H23 H 0.1755 0.5647 0.2880 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8014(5) 0.6011(3) 0.0630(2) 0.0301(9) Uani 1 1 d . . . . .
C25 C 0.7763(5) 0.6082(3) -0.0172(3) 0.0442(11) Uani 1 1 d . . . . .
H25 H 0.6693 0.5899 -0.0315 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9131(5) 0.6431(3) -0.0769(3) 0.0418(11) Uani 1 1 d . . . . .
H26 H 0.8980 0.6474 -0.1318 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0712(4) 0.6714(2) -0.0560(2) 0.0242(8) Uani 1 1 d . . . . .
C28 C 1.2210(4) 0.7045(2) -0.1213(2) 0.0251(8) Uani 1 1 d . . . . .
C29 C 1.0906(5) 0.6661(3) 0.0252(3) 0.0438(11) Uani 1 1 d . . . . .
H29 H 1.1956 0.6865 0.0399 0.053 Uiso 1 1 calc R U . . .
C30 C 0.9552(6) 0.6306(3) 0.0858(3) 0.0486(12) Uani 1 1 d . . . . .
H30 H 0.9690 0.6270 0.1408 0.058 Uiso 1 1 calc R U . . .
C31 C -0.1266(4) 0.0472(3) 0.0537(2) 0.0326(9) Uani 1 1 d . . . . .
H31A H -0.1978 0.0813 0.0148 0.039 Uiso 1 1 calc R U . . .
H31B H -0.1770 0.0607 0.1081 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1317(5) 0.0581(3) -0.0489(2) 0.0342(10) Uani 1 1 d . . . . .
H32A H 0.2539 0.0792 -0.0628 0.041 Uiso 1 1 calc R U . . .
H32B H 0.0608 0.0922 -0.0879 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8675(4) 0.5681(3) 0.5239(3) 0.0348(10) Uani 1 1 d . . . . .
H33A H 0.8751 0.5640 0.5819 0.042 Uiso 1 1 calc R U . . .
H33B H 0.7766 0.6158 0.5112 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9552(5) 0.4031(3) 0.5242(3) 0.0331(9) Uani 1 1 d . . . . .
H34A H 0.9235 0.3420 0.5110 0.040 Uiso 1 1 calc R U . . .
H34B H 0.9633 0.3973 0.5822 0.040 Uiso 1 1 calc R U . . .
Cd1 Cd 0.24755(3) 0.04252(2) 0.13755(2) 0.02313(8) Uani 1 1 d . . . . .
Cd2 Cd 0.49998(3) 0.25497(2) 0.24721(2) 0.02224(8) Uani 1 1 d . . . . .
Cd3 Cd 0.71623(3) 0.46432(2) 0.37504(2) 0.02511(9) Uani 1 1 d . . . . .
N1 N 0.0597(4) 0.0790(2) 0.03513(19) 0.0293(7) Uani 1 1 d . . . . .
H1 H 0.0478 0.1484 0.0297 0.035 Uiso 1 1 calc R U . . .
N2 N 0.8162(4) 0.4753(2) 0.5042(2) 0.0306(8) Uani 1 1 d . . . . .
H2 H 0.7119 0.4578 0.5447 0.037 Uiso 1 1 calc R U . . .
O1 O 0.4181(3) 0.09234(16) 0.22908(15) 0.0254(6) Uani 1 1 d . . . . .
O2 O 0.6693(3) 0.11051(17) 0.27692(18) 0.0336(7) Uani 1 1 d . . . . .
O3 O 0.5323(3) -0.39241(16) 0.40247(16) 0.0279(6) Uani 1 1 d . . . . .
O4 O 0.7746(3) -0.38691(17) 0.31150(17) 0.0335(7) Uani 1 1 d . . . . .
O5 O 0.2893(3) -0.04650(17) 0.36991(17) 0.0354(7) Uani 1 1 d . . . . .
O6 O -0.3929(3) -0.21034(18) 0.60845(17) 0.0334(7) Uani 1 1 d . . . . .
O7 O -0.1869(3) -0.23965(18) 0.68963(16) 0.0312(6) Uani 1 1 d . . . . .
O8 O 0.3901(3) 0.39598(18) 0.18981(17) 0.0339(6) Uani 1 1 d . . . . .
O9 O 0.5151(3) 0.42027(17) 0.29631(16) 0.0318(6) Uani 1 1 d . . . . .
O10 O 0.1819(3) 0.89149(17) 0.19548(17) 0.0336(7) Uani 1 1 d . . . . .
O11 O 0.4182(3) 0.90282(17) 0.10144(16) 0.0299(6) Uani 1 1 d . . . . .
O12 O 0.6746(3) 0.55711(18) 0.12375(18) 0.0399(8) Uani 1 1 d . . . . .
O13 O 1.2149(3) 0.69086(19) -0.19394(16) 0.0329(6) Uani 1 1 d . . . . .
O14 O 1.3509(3) 0.7446(2) -0.10265(18) 0.0434(8) Uani 1 1 d . . . . .
O15 O 0.0400(3) 0.1240(2) 0.21583(18) 0.0433(8) Uani 1 1 d . . . . .
H1W H -0.0705 0.1197 0.2266 0.052 Uiso 1 1 d R U . . .
H2W H 0.0879 0.1515 0.2488 0.052 Uiso 1 1 d R U . . .
O16 O 0.4271(3) 0.14292(19) 0.04800(17) 0.0395(7) Uani 1 1 d . . . . .
H3W H 0.4830 0.1309 0.0034 0.047 Uiso 1 1 d R U . . .
H4W H 0.4899 0.1783 0.0680 0.047 Uiso 1 1 d R U . . .
O17 O 0.5950(3) 0.33379(18) 0.45266(17) 0.0362(7) Uani 1 1 d . . . . .
H5W H 0.5282 0.3036 0.4286 0.043 Uiso 1 1 d R U . . .
H6W H 0.5408 0.3477 0.4977 0.043 Uiso 1 1 d R U . . .
O18 O 0.9391(3) 0.39676(19) 0.29592(17) 0.0361(7) Uani 1 1 d . . . . .
H7W H 0.8973 0.3684 0.2619 0.043 Uiso 1 1 d R U . . .
H8W H 1.0102 0.3521 0.3069 0.043 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.254(4) . ?
C1 O1 1.265(4) . ?
C1 C2 1.493(5) . ?
C2 C3 1.398(4) . ?
C2 C8 1.398(4) . ?
C3 C4 1.380(5) . ?
C3 O5 1.389(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C5 C7 1.384(5) . ?
C5 C6 1.494(5) . ?
C6 O4 1.248(4) . ?
C6 O3 1.273(4) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.368(5) . ?
C9 C15 1.376(5) . ?
C9 O5 1.395(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C14 1.377(5) . ?
C12 C13 1.500(5) . ?
C13 O6 1.261(4) . ?
C13 O7 1.261(5) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O8 1.241(4) . ?
C16 O9 1.271(4) . ?
C16 C17 1.498(5) . ?
C17 C23 1.384(5) . ?
C17 C18 1.396(5) . ?
C18 O12 1.375(4) . ?
C18 C19 1.380(5) . ?
C19 C20 1.398(4) . ?
C19 H19 0.9300 . ?
C20 C22 1.389(5) . ?
C20 C21 1.494(5) . ?
C21 O10 1.258(4) . ?
C21 O11 1.265(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.366(6) . ?
C24 C30 1.369(6) . ?
C24 O12 1.395(4) . ?
C25 C26 1.389(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(5) . ?
C26 H26 0.9300 . ?
C27 C29 1.373(6) . ?
C27 C28 1.499(5) . ?
C28 O14 1.249(4) . ?
C28 O13 1.256(5) . ?
C29 C30 1.392(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N1 1.474(4) . ?
C31 C32 1.510(5) 2 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N1 1.488(5) . ?
C32 C31 1.510(5) 2 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N2 1.477(5) . ?
C33 C34 1.503(5) 2_766 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N2 1.480(5) . ?
C34 C33 1.503(5) 2_766 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
Cd1 O15 2.266(2) . ?
Cd1 O16 2.269(2) . ?
Cd1 O10 2.283(2) 1_545 ?
Cd1 O1 2.321(2) . ?
Cd1 N1 2.366(3) . ?
Cd1 O11 2.413(2) 1_545 ?
Cd2 O8 2.285(3) . ?
Cd2 O13 2.332(2) 2_765 ?
Cd2 O2 2.408(2) . ?
Cd2 O6 2.436(3) 2_556 ?
Cd2 O7 2.454(2) 2_556 ?
Cd2 O1 2.481(2) . ?
Cd2 O14 2.506(3) 2_765 ?
Cd2 O9 2.593(3) . ?
Cd3 O18 2.245(2) . ?
Cd3 O17 2.269(2) . ?
Cd3 O4 2.272(2) 1_565 ?
Cd3 O9 2.296(3) . ?
Cd3 N2 2.402(3) . ?
Cd3 O3 2.469(2) 1_565 ?
N1 H1 0.9800 . ?
N2 H2 0.9800 . ?
O3 Cd3 2.469(2) 1_545 ?
O4 Cd3 2.272(2) 1_545 ?
O6 Cd2 2.435(3) 2_556 ?
O7 Cd2 2.454(2) 2_556 ?
O10 Cd1 2.283(2) 1_565 ?
O11 Cd1 2.413(2) 1_565 ?
O13 Cd2 2.332(2) 2_765 ?
O14 Cd2 2.506(3) 2_765 ?
O15 H1W 0.8317 . ?
O15 H2W 0.8405 . ?
O16 H3W 0.8341 . ?
O16 H4W 0.8342 . ?
O17 H5W 0.8466 . ?
O17 H6W 0.8432 . ?
O18 H7W 0.8372 . ?
O18 H8W 0.8332 . ?

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 C1 O1 121.5(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 120.2(3) . . ?
C3 C2 C8 117.7(3) . . ?
C3 C2 C1 122.9(3) . . ?
C8 C2 C1 119.4(3) . . ?
C4 C3 O5 123.8(3) . . ?
C4 C3 C2 121.1(3) . . ?
O5 C3 C2 115.1(3) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C7 C5 C4 119.3(3) . . ?
C7 C5 C6 119.5(3) . . ?
C4 C5 C6 121.1(3) . . ?
O4 C6 O3 121.4(3) . . ?
O4 C6 C5 118.8(3) . . ?
O3 C6 C5 119.7(3) . . ?
O4 C6 Cd3 56.24(17) . 1_545 ?
O3 C6 Cd3 65.23(17) . 1_545 ?
C5 C6 Cd3 175.0(2) . 1_545 ?
C8 C7 C5 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C5 C7 H7 119.8 . . ?
C7 C8 C2 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C10 C9 C15 121.5(3) . . ?
C10 C9 O5 121.6(3) . . ?
C15 C9 O5 116.8(4) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C14 C12 C11 119.3(3) . . ?
C14 C12 C13 121.1(3) . . ?
C11 C12 C13 119.6(3) . . ?
O6 C13 O7 121.2(3) . . ?
O6 C13 C12 119.8(3) . . ?
O7 C13 C12 119.0(3) . . ?
C12 C14 C15 120.8(3) . . ?
C12 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C9 C15 C14 118.8(4) . . ?
C9 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
O8 C16 O9 121.6(3) . . ?
O8 C16 C17 118.6(3) . . ?
O9 C16 C17 119.8(3) . . ?
C23 C17 C18 119.1(3) . . ?
C23 C17 C16 120.5(3) . . ?
C18 C17 C16 120.3(3) . . ?
O12 C18 C19 125.1(3) . . ?
O12 C18 C17 114.0(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C22 C20 C19 119.5(3) . . ?
C22 C20 C21 119.3(3) . . ?
C19 C20 C21 121.1(3) . . ?
O10 C21 O11 121.0(3) . . ?
O10 C21 C20 118.6(3) . . ?
O11 C21 C20 120.4(3) . . ?
O10 C21 Cd1 57.61(18) . 1_565 ?
O11 C21 Cd1 63.55(18) . 1_565 ?
C20 C21 Cd1 174.5(3) . 1_565 ?
C23 C22 C20 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C20 C22 H22 119.8 . . ?
C22 C23 C17 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C17 C23 H23 119.8 . . ?
C25 C24 C30 121.6(3) . . ?
C25 C24 O12 120.1(4) . . ?
C30 C24 O12 118.1(4) . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C29 C27 C26 119.0(3) . . ?
C29 C27 C28 120.7(3) . . ?
C26 C27 C28 120.3(4) . . ?
O14 C28 O13 120.9(3) . . ?
O14 C28 C27 119.6(3) . . ?
O13 C28 C27 119.5(3) . . ?
C27 C29 C30 120.8(4) . . ?
C27 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C24 C30 C29 118.8(4) . . ?
C24 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N1 C31 C32 109.8(3) . 2 ?
N1 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 2 . ?
N1 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 2 . ?
H31A C31 H31B 108.2 . . ?
N1 C32 C31 109.9(3) . 2 ?
N1 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 2 . ?
N1 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 2 . ?
H32A C32 H32B 108.2 . . ?
N2 C33 C34 110.5(3) . 2_766 ?
N2 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 2_766 . ?
N2 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 2_766 . ?
H33A C33 H33B 108.1 . . ?
N2 C34 C33 109.6(3) . 2_766 ?
N2 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 2_766 . ?
N2 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 2_766 . ?
H34A C34 H34B 108.2 . . ?
O15 Cd1 O16 111.00(10) . . ?
O15 Cd1 O10 99.47(10) . 1_545 ?
O16 Cd1 O10 149.34(9) . 1_545 ?
O15 Cd1 O1 78.66(9) . . ?
O16 Cd1 O1 81.65(9) . . ?
O10 Cd1 O1 101.68(9) 1_545 . ?
O15 Cd1 N1 85.11(10) . . ?
O16 Cd1 N1 80.69(10) . . ?
O10 Cd1 N1 105.99(10) 1_545 . ?
O1 Cd1 N1 149.83(9) . . ?
O15 Cd1 O11 154.68(10) . 1_545 ?
O16 Cd1 O11 93.66(9) . 1_545 ?
O10 Cd1 O11 55.68(8) 1_545 1_545 ?
O1 Cd1 O11 100.18(8) . 1_545 ?
N1 Cd1 O11 105.18(10) . 1_545 ?
O8 Cd2 O13 87.31(9) . 2_765 ?
O8 Cd2 O2 165.59(9) . . ?
O13 Cd2 O2 81.18(9) 2_765 . ?
O8 Cd2 O6 115.94(9) . 2_556 ?
O13 Cd2 O6 125.50(9) 2_765 2_556 ?
O2 Cd2 O6 78.05(9) . 2_556 ?
O8 Cd2 O7 81.58(9) . 2_556 ?
O13 Cd2 O7 165.50(9) 2_765 2_556 ?
O2 Cd2 O7 111.10(8) . 2_556 ?
O6 Cd2 O7 53.40(8) 2_556 2_556 ?
O8 Cd2 O1 127.80(9) . . ?
O13 Cd2 O1 119.59(8) 2_765 . ?
O2 Cd2 O1 53.38(8) . . ?
O6 Cd2 O1 85.39(8) 2_556 . ?
O7 Cd2 O1 74.80(8) 2_556 . ?
O8 Cd2 O14 79.98(10) . 2_765 ?
O13 Cd2 O14 53.40(9) 2_765 2_765 ?
O2 Cd2 O14 86.18(10) . 2_765 ?
O6 Cd2 O14 163.98(9) 2_556 2_765 ?
O7 Cd2 O14 132.53(9) 2_556 2_765 ?
O1 Cd2 O14 82.92(8) . 2_765 ?
O8 Cd2 O9 52.99(9) . . ?
O13 Cd2 O9 74.67(8) 2_765 . ?
O2 Cd2 O9 130.54(9) . . ?
O6 Cd2 O9 81.94(8) 2_556 . ?
O7 Cd2 O9 91.15(8) 2_556 . ?
O1 Cd2 O9 165.01(8) . . ?
O14 Cd2 O9 110.98(9) 2_765 . ?
O18 Cd3 O17 100.45(10) . . ?
O18 Cd3 O4 93.61(9) . 1_565 ?
O17 Cd3 O4 165.66(9) . 1_565 ?
O18 Cd3 O9 89.83(9) . . ?
O17 Cd3 O9 77.87(9) . . ?
O4 Cd3 O9 99.58(9) 1_565 . ?
O18 Cd3 N2 107.66(10) . . ?
O17 Cd3 N2 78.20(10) . . ?
O4 Cd3 N2 100.25(10) 1_565 . ?
O9 Cd3 N2 152.52(9) . . ?
O18 Cd3 O3 148.28(9) . 1_565 ?
O17 Cd3 O3 110.63(9) . 1_565 ?
O4 Cd3 O3 55.09(8) 1_565 1_565 ?
O9 Cd3 O3 90.63(8) . 1_565 ?
N2 Cd3 O3 85.33(9) . 1_565 ?
C31 N1 C32 108.1(3) . . ?
C31 N1 Cd1 117.9(2) . . ?
C32 N1 Cd1 117.2(2) . . ?
C31 N1 H1 103.9 . . ?
C32 N1 H1 103.9 . . ?
Cd1 N1 H1 103.9 . . ?
C33 N2 C34 109.0(3) . . ?
C33 N2 Cd3 119.8(2) . . ?
C34 N2 Cd3 113.4(2) . . ?
C33 N2 H2 104.3 . . ?
C34 N2 H2 104.3 . . ?
Cd3 N2 H2 104.3 . . ?
C1 O1 Cd1 135.4(2) . . ?
C1 O1 Cd2 90.1(2) . . ?
Cd1 O1 Cd2 129.86(10) . . ?
C1 O2 Cd2 93.7(2) . . ?
C6 O3 Cd3 86.84(19) . 1_545 ?
C6 O4 Cd3 96.6(2) . 1_545 ?
C3 O5 C9 118.6(3) . . ?
C13 O6 Cd2 92.7(2) . 2_556 ?
C13 O7 Cd2 91.83(19) . 2_556 ?
C16 O8 Cd2 100.1(2) . . ?
C16 O9 Cd3 141.0(2) . . ?
C16 O9 Cd2 85.0(2) . . ?
Cd3 O9 Cd2 126.18(10) . . ?
C21 O10 Cd1 94.6(2) . 1_565 ?
C21 O11 Cd1 88.5(2) . 1_565 ?
C18 O12 C24 119.8(3) . . ?
C28 O13 Cd2 96.7(2) . 2_765 ?
C28 O14 Cd2 88.7(2) . 2_765 ?
Cd1 O15 H1W 131.7 . . ?
Cd1 O15 H2W 110.9 . . ?
H1W O15 H2W 114.9 . . ?
Cd1 O16 H3W 126.1 . . ?
Cd1 O16 H4W 116.7 . . ?
H3W O16 H4W 107.8 . . ?
Cd3 O17 H5W 113.9 . . ?
Cd3 O17 H6W 111.0 . . ?
H5W O17 H6W 111.0 . . ?
Cd3 O18 H7W 109.9 . . ?
Cd3 O18 H8W 131.2 . . ?
H7W O18 H8W 92.8 . . ?

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
O2 C1 C2 C3 123.4(4) . . . . ?
O1 C1 C2 C3 -58.0(5) . . . . ?
O2 C1 C2 C8 -55.8(5) . . . . ?
O1 C1 C2 C8 122.8(4) . . . . ?
C8 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 179.8(3) . . . . ?
C8 C2 C3 O5 178.1(3) . . . . ?
C1 C2 C3 O5 -1.1(5) . . . . ?
O5 C3 C4 C5 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C7 0.7(5) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
C7 C5 C6 O4 -6.4(5) . . . . ?
C4 C5 C6 O4 174.9(3) . . . . ?
C7 C5 C6 O3 171.5(3) . . . . ?
C4 C5 C6 O3 -7.2(5) . . . . ?
C4 C5 C7 C8 0.8(6) . . . . ?
C6 C5 C7 C8 -178.0(3) . . . . ?
C5 C7 C8 C2 -2.5(6) . . . . ?
C3 C2 C8 C7 2.5(6) . . . . ?
C1 C2 C8 C7 -178.2(4) . . . . ?
C15 C9 C10 C11 1.0(6) . . . . ?
O5 C9 C10 C11 176.9(3) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C14 0.1(5) . . . . ?
C10 C11 C12 C13 -178.7(3) . . . . ?
C14 C12 C13 O6 -4.6(5) . . . . ?
C11 C12 C13 O6 174.2(3) . . . . ?
C14 C12 C13 O7 176.1(3) . . . . ?
C11 C12 C13 O7 -5.1(5) . . . . ?
C11 C12 C14 C15 0.6(6) . . . . ?
C13 C12 C14 C15 179.4(3) . . . . ?
C10 C9 C15 C14 -0.3(6) . . . . ?
O5 C9 C15 C14 -176.4(3) . . . . ?
C12 C14 C15 C9 -0.5(6) . . . . ?
O8 C16 C17 C23 94.3(4) . . . . ?
O9 C16 C17 C23 -84.0(4) . . . . ?
O8 C16 C17 C18 -85.4(4) . . . . ?
O9 C16 C17 C18 96.4(4) . . . . ?
C23 C17 C18 O12 179.9(3) . . . . ?
C16 C17 C18 O12 -0.4(5) . . . . ?
C23 C17 C18 C19 -0.5(6) . . . . ?
C16 C17 C18 C19 179.1(3) . . . . ?
O12 C18 C19 C20 -179.6(3) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 C22 0.2(5) . . . . ?
C18 C19 C20 C21 178.5(3) . . . . ?
C22 C20 C21 O10 2.7(5) . . . . ?
C19 C20 C21 O10 -175.7(3) . . . . ?
C22 C20 C21 O11 -177.6(3) . . . . ?
C19 C20 C21 O11 4.0(5) . . . . ?
C19 C20 C22 C23 -1.8(6) . . . . ?
C21 C20 C22 C23 179.9(4) . . . . ?
C20 C22 C23 C17 2.2(6) . . . . ?
C18 C17 C23 C22 -1.1(6) . . . . ?
C16 C17 C23 C22 179.3(4) . . . . ?
C30 C24 C25 C26 2.3(7) . . . . ?
O12 C24 C25 C26 -173.2(4) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C25 C26 C27 C29 -1.1(6) . . . . ?
C25 C26 C27 C28 177.0(4) . . . . ?
C29 C27 C28 O14 -13.8(6) . . . . ?
C26 C27 C28 O14 168.1(4) . . . . ?
C29 C27 C28 O13 165.7(4) . . . . ?
C26 C27 C28 O13 -12.4(5) . . . . ?
C26 C27 C29 C30 1.5(7) . . . . ?
C28 C27 C29 C30 -176.6(4) . . . . ?
C25 C24 C30 C29 -1.8(7) . . . . ?
O12 C24 C30 C29 173.7(4) . . . . ?
C27 C29 C30 C24 -0.1(7) . . . . ?
C32 C31 N1 C32 60.0(4) 2 . . . ?
C32 C31 N1 Cd1 -75.9(3) 2 . . . ?
C31 C32 N1 C31 -60.1(4) 2 . . . ?
C31 C32 N1 Cd1 76.1(3) 2 . . . ?
C34 C33 N2 C34 59.5(5) 2_766 . . . ?
C34 C33 N2 Cd3 -73.5(3) 2_766 . . . ?
C33 C34 N2 C33 -58.9(4) 2_766 . . . ?
C33 C34 N2 Cd3 77.3(3) 2_766 . . . ?
O2 C1 O1 Cd1 144.4(3) . . . . ?
C2 C1 O1 Cd1 -34.1(5) . . . . ?
O2 C1 O1 Cd2 -11.6(3) . . . . ?
C2 C1 O1 Cd2 169.8(3) . . . . ?
O1 C1 O2 Cd2 12.0(4) . . . . ?
C2 C1 O2 Cd2 -169.4(3) . . . . ?
O4 C6 O3 Cd3 -2.5(3) . . . 1_545 ?
C5 C6 O3 Cd3 179.7(3) . . . 1_545 ?
O3 C6 O4 Cd3 2.7(4) . . . 1_545 ?
C5 C6 O4 Cd3 -179.5(3) . . . 1_545 ?
C4 C3 O5 C9 8.9(5) . . . . ?
C2 C3 O5 C9 -170.2(3) . . . . ?
C10 C9 O5 C3 67.2(5) . . . . ?
C15 C9 O5 C3 -116.7(4) . . . . ?
O7 C13 O6 Cd2 9.8(3) . . . 2_556 ?
C12 C13 O6 Cd2 -169.5(3) . . . 2_556 ?
O6 C13 O7 Cd2 -9.7(3) . . . 2_556 ?
C12 C13 O7 Cd2 169.5(3) . . . 2_556 ?
O9 C16 O8 Cd2 -6.4(4) . . . . ?
C17 C16 O8 Cd2 175.4(2) . . . . ?
O8 C16 O9 Cd3 151.9(3) . . . . ?
C17 C16 O9 Cd3 -29.9(5) . . . . ?
O8 C16 O9 Cd2 5.5(3) . . . . ?
C17 C16 O9 Cd2 -176.3(3) . . . . ?
O11 C21 O10 Cd1 -4.2(4) . . . 1_565 ?
C20 C21 O10 Cd1 175.5(3) . . . 1_565 ?
O10 C21 O11 Cd1 4.0(3) . . . 1_565 ?
C20 C21 O11 Cd1 -175.7(3) . . . 1_565 ?
C19 C18 O12 C24 -2.6(6) . . . . ?
C17 C18 O12 C24 176.9(3) . . . . ?
C25 C24 O12 C18 -86.4(5) . . . . ?
C30 C24 O12 C18 98.0(5) . . . . ?
O14 C28 O13 Cd2 5.6(4) . . . 2_765 ?
C27 C28 O13 Cd2 -173.9(3) . . . 2_765 ?
O13 C28 O14 Cd2 -5.2(4) . . . 2_765 ?
C27 C28 O14 Cd2 174.3(3) . . . 2_765 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H8W O7 0.83 2.04 2.861(4) 168.9 2_656
O18 H7W O13 0.84 1.81 2.645(4) 174.3 2_765
O17 H6W O3 0.84 1.85 2.684(4) 167.3 2_656
O17 H5W O6 0.85 1.92 2.748(4) 166.4 2_556
O16 H4W O14 0.83 1.86 2.686(4) 173.5 2_765
O16 H3W O11 0.83 1.91 2.735(4) 172.5 2_665
O15 H2W O7 0.84 1.95 2.776(4) 167.9 2_556
O15 H1W O2 0.83 2.03 2.845(3) 168.1 1_455
N2 H2 O3 0.98 2.12 3.060(4) 159.1 2_656
C32 H32A O11 0.97 2.48 3.438(4) 167.8 2_665

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.091


# start Validation Reply Form
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 17 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_362-18Cd
_database_code_depnum_ccdc_archive 'CCDC 1846595'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H62 Cd6 N8 O39'
_chemical_formula_weight         2337.69

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                   13.1098(6)
_cell_length_b                   16.5206(10)
_cell_length_c                   19.7651(13)
_cell_angle_alpha                98.376(5)
_cell_angle_beta                 93.032(4)
_cell_angle_gamma                112.297(5)
_cell_volume                     3891.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24463
_cell_measurement_theta_min      3.334
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   0.647
_exptl_transmission_factor_max   0.686
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.715
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24463
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13759
_reflns_number_gt                8476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.2967P] 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         13759
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.99157(4) 0.41015(4) 0.13087(3) 0.03374(18) Uani 1 1 d . . . . .
Cd2 Cd 0.75429(5) -0.03281(4) 0.43472(3) 0.03110(17) Uani 1 1 d . . . . .
Cd3 Cd 1.23203(4) 0.54139(4) 0.05090(3) 0.03489(18) Uani 1 1 d . . . . .
Cd4 Cd 0.99765(4) 0.11215(4) 0.34710(3) 0.03074(17) Uani 1 1 d . . . . .
Cd5 Cd 1.23022(5) 0.37796(4) 0.33850(3) 0.03160(17) Uani 1 1 d . . . . .
Cd6 Cd 0.78631(5) 0.13336(4) 0.15739(3) 0.03363(17) Uani 1 1 d . . . . .
N1 N 0.7138(5) 0.0118(5) 0.5423(3) 0.0350(19) Uani 1 1 d . . . . .
N2 N 0.6125(5) 0.0701(5) 0.6005(3) 0.0379(19) Uani 1 1 d . . . . .
H2 H 0.5684 0.0967 0.6094 0.045 Uiso 1 1 calc R U . . .
N3 N 0.5677(5) 0.1368(5) 0.4691(3) 0.0369(19) Uani 1 1 d . . . . .
H3 H 0.5345 0.1567 0.4996 0.044 Uiso 1 1 calc R U . . .
N4 N 0.6677(5) 0.0673(5) 0.4199(3) 0.0292(17) Uani 1 1 d . . . . .
N5 N 1.2966(5) 0.5064(5) -0.0502(3) 0.0343(19) Uani 1 1 d . . . . .
N6 N 1.4032(5) 0.4477(5) -0.1032(3) 0.0331(18) Uani 1 1 d . . . . .
H6 H 1.4449 0.4186 -0.1109 0.040 Uiso 1 1 calc R U . . .
N7 N 1.4082(5) 0.3612(5) 0.0247(3) 0.0342(18) Uani 1 1 d . . . . .
H7 H 1.4463 0.3431 -0.0034 0.041 Uiso 1 1 calc R U . . .
N8 N 1.3093(5) 0.4333(5) 0.0685(3) 0.0294(17) Uani 1 1 d . . . . .
O1 O 0.8235(4) 0.2650(4) 0.1181(3) 0.0351(15) Uani 1 1 d . . . . .
O2 O 0.8241(4) 0.3594(4) 0.0511(3) 0.0332(14) Uani 1 1 d . . . . .
O3 O 0.2966(4) 0.0008(4) -0.0782(3) 0.0409(17) Uani 1 1 d . . . . .
O4 O 0.4029(4) -0.0558(4) -0.1320(3) 0.0345(15) Uani 1 1 d . . . . .
O5 O 0.7945(4) 0.1475(4) -0.0215(3) 0.0473(19) Uani 1 1 d . . . . .
O6 O 0.9213(4) -0.1177(4) -0.2363(3) 0.0409(16) Uani 1 1 d . . . . .
O7 O 0.9468(4) -0.0069(4) -0.2906(3) 0.0424(17) Uani 1 1 d . . . . .
O8 O 1.1818(4) 0.4238(4) 0.2439(3) 0.0345(15) Uani 1 1 d . . . . .
O9 O 1.1715(4) 0.5075(3) 0.1696(2) 0.0249(13) Uani 1 1 d . . . . .
O10 O 1.5547(4) 0.8608(4) 0.4165(3) 0.0362(15) Uani 1 1 d . . . . .
O11 O 1.6795(4) 0.8165(4) 0.3728(3) 0.0417(16) Uani 1 1 d . . . . .
O12 O 1.1832(4) 0.6130(4) 0.3235(3) 0.0388(17) Uani 1 1 d . . . . .
O13 O 1.0839(4) 0.7804(4) 0.6127(2) 0.0306(11) Uani 1 1 d . U . . .
O14 O 1.0676(4) 0.8720(4) 0.5463(2) 0.0299(11) Uani 1 1 d . U . . .
O15 O 1.1652(4) 0.1410(4) 0.4297(3) 0.0348(15) Uani 1 1 d . . . . .
O16 O 1.1568(4) 0.2479(4) 0.3789(3) 0.0325(14) Uani 1 1 d . . . . .
O17 O 1.5806(4) 0.5447(4) 0.6331(3) 0.0376(15) Uani 1 1 d . . . . .
O18 O 1.6887(4) 0.4964(4) 0.5746(3) 0.0381(16) Uani 1 1 d . . . . .
O19 O 1.1903(4) 0.3424(5) 0.5241(3) 0.073(3) Uani 1 1 d . . . . .
O20 O 1.0616(4) 0.5955(4) 0.7473(3) 0.0367(15) Uani 1 1 d . . . . .
O21 O 1.0630(4) 0.4905(4) 0.8044(3) 0.0374(15) Uani 1 1 d . . . . .
O22 O 0.8219(4) -0.0077(4) 0.3297(2) 0.0277(11) Uani 1 1 d . U . . .
O23 O 0.8231(4) 0.0685(4) 0.2476(2) 0.0320(12) Uani 1 1 d . U . . .
O24 O 0.3209(4) -0.3203(3) 0.1195(3) 0.0302(14) Uani 1 1 d . . . . .
O25 O 0.4495(4) -0.3637(4) 0.0798(3) 0.0322(14) Uani 1 1 d . . . . .
O26 O 0.8142(4) -0.1236(4) 0.1869(3) 0.0460(19) Uani 1 1 d . . . . .
O27 O 0.9347(4) -0.3985(4) -0.0191(3) 0.0332(15) Uani 1 1 d . . . . .
O28 O 0.9495(4) -0.2975(4) -0.0843(3) 0.0397(16) Uani 1 1 d . . . . .
O29 O 0.9056(4) -0.0615(4) 0.4566(3) 0.0483(17) Uani 1 1 d . . . . .
H29A H 0.8841 -0.0855 0.4913 0.058 Uiso 1 1 d R U . . .
H29B H 0.9294 -0.0800 0.4277 0.058 Uiso 1 1 d R U . . .
O30 O 1.0744(4) 0.5643(4) 0.0700(3) 0.0370(15) Uani 1 1 d . . . . .
H30A H 1.0316 0.5754 0.0424 0.044 Uiso 1 1 d R U . . .
H30B H 1.0832 0.6012 0.0977 0.044 Uiso 1 1 d R U . . .
O31 O 1.0629(4) 0.3791(4) 0.3608(3) 0.0467(17) Uani 1 1 d . . . . .
H31A H 1.0255 0.3871 0.3279 0.056 Uiso 1 1 d R U . . .
H31B H 1.0181 0.3298 0.3691 0.056 Uiso 1 1 d R U . . .
O32 O 1.2647(5) 0.2802(4) 0.2543(3) 0.0561(19) Uani 1 1 d . . . . .
H32A H 1.3132 0.2698 0.2736 0.067 Uiso 1 1 d R U . . .
H32B H 1.2082 0.2314 0.2485 0.067 Uiso 1 1 d R U . . .
O33 O 0.7995(4) 0.2309(4) 0.2574(3) 0.0512(18) Uani 1 1 d . . . . .
H33A H 0.8415 0.2842 0.2556 0.061 Uiso 1 1 d R U . . .
H33B H 0.8326 0.2272 0.2943 0.061 Uiso 1 1 d R U . . .
O34 O 0.9561(4) 0.1475(4) 0.1338(3) 0.0576(19) Uani 1 1 d . . . . .
H34A H 0.9858 0.1951 0.1179 0.069 Uiso 1 1 d R U . . .
H34B H 0.9936 0.1375 0.1656 0.069 Uiso 1 1 d R U . . .
O35 O 0.0846(6) 0.1576(5) 0.6730(3) 0.098(3) Uani 1 1 d . . . . .
H35A H 0.1477 0.1790 0.6603 0.118 Uiso 1 1 d R U . . .
H35B H 0.0434 0.1088 0.6839 0.118 Uiso 1 1 d R U . . .
O36 O 0.4203(7) 0.5830(8) 0.7012(5) 0.209(7) Uani 1 1 d . . . . .
H36A H 0.4693 0.5716 0.6800 0.250 Uiso 1 1 d R U . . .
H36B H 0.4603 0.6284 0.7113 0.250 Uiso 1 1 d R U . . .
O37 O 0.4506(9) 0.2459(10) 0.2718(10) 0.353(12) Uani 1 1 d . . . . .
H37A H 0.4421 0.2496 0.2251 0.423 Uiso 1 1 d R U . . .
H37B H 0.4455 0.1946 0.2531 0.423 Uiso 1 1 d R U . . .
O38 O 0.1336(6) 0.6846(4) 0.1916(3) 0.070(2) Uani 1 1 d . . . . .
H38A H 0.1973 0.6928 0.1800 0.083 Uiso 1 1 d R U . . .
H38B H 0.1556 0.6648 0.2273 0.083 Uiso 1 1 d R U . . .
O39 O 0.5598(8) 0.9149(8) 0.7909(5) 0.209(7) Uani 1 1 d . . . . .
H39A H 0.5109 0.9233 0.8141 0.251 Uiso 1 1 d R U . . .
H39B H 0.6208 0.9454 0.8210 0.251 Uiso 1 1 d R U . . .
C1 C 0.7833(6) 0.2841(5) 0.0661(4) 0.0214(18) Uani 1 1 d . . . . .
C2 C 0.6796(6) 0.2140(5) 0.0242(4) 0.0239(19) Uani 1 1 d . . . . .
C3 C 0.6884(6) 0.1462(5) -0.0196(4) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.5953(6) 0.0779(5) -0.0571(4) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.6030 0.0318 -0.0866 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4913(6) 0.0786(5) -0.0506(4) 0.0222(18) Uani 1 1 d . . . . .
C6 C 0.3900(6) 0.0026(5) -0.0893(4) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.4823(6) 0.1467(6) -0.0049(4) 0.035(2) Uani 1 1 d . . . . .
H7A H 0.4126 0.1471 0.0009 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5761(6) 0.2142(5) 0.0322(4) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.5690 0.2599 0.0626 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8151(6) 0.0958(6) -0.0768(4) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.8324(6) 0.1279(6) -0.1370(4) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.8241 0.1803 -0.1418 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8629(6) 0.0808(6) -0.1909(4) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.8742 0.1017 -0.2322 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8768(6) 0.0021(6) -0.1837(4) 0.0245(19) Uani 1 1 d . . . . .
C13 C 0.9175(6) -0.0437(6) -0.2392(4) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.8549(7) -0.0278(6) -0.1230(4) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.8605 -0.0811 -0.1180 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8243(7) 0.0181(7) -0.0684(5) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.8107 -0.0034 -0.0274 0.062 Uiso 1 1 calc R U . . .
C16 C 1.2166(6) 0.4961(5) 0.2238(4) 0.0189(18) Uani 1 1 d . . . . .
C17 C 1.3138(5) 0.5750(5) 0.2645(4) 0.0210(18) Uani 1 1 d . . . . .
C18 C 1.2942(6) 0.6329(5) 0.3143(4) 0.024(2) Uani 1 1 d . . . . .
C19 C 1.3794(6) 0.7044(5) 0.3514(4) 0.0251(19) Uani 1 1 d . . . . .
H19 H 1.3645 0.7428 0.3850 0.030 Uiso 1 1 calc R U . . .
C20 C 1.4883(6) 0.7209(5) 0.3400(4) 0.0237(19) Uani 1 1 d . . . . .
C21 C 1.5809(6) 0.8040(6) 0.3792(4) 0.029(2) Uani 1 1 d . . . . .
C22 C 1.5105(6) 0.6623(5) 0.2916(4) 0.029(2) Uani 1 1 d . . . . .
H22 H 1.5832 0.6716 0.2843 0.034 Uiso 1 1 calc R U . . .
C23 C 1.4216(6) 0.5885(6) 0.2539(4) 0.029(2) Uani 1 1 d . . . . .
H23 H 1.4355 0.5484 0.2214 0.035 Uiso 1 1 calc R U . . .
C24 C 1.1643(6) 0.6617(5) 0.3824(4) 0.031(2) Uani 1 1 d . . . . .
C25 C 1.1256(6) 0.7270(6) 0.3729(4) 0.038(2) Uani 1 1 d . . . . .
H25 H 1.1169 0.7401 0.3293 0.046 Uiso 1 1 calc R U . . .
C26 C 1.1004(6) 0.7724(5) 0.4298(4) 0.031(2) Uani 1 1 d . . . . .
H26 H 1.0734 0.8159 0.4242 0.038 Uiso 1 1 calc R U . . .
C27 C 1.1146(6) 0.7538(6) 0.4951(4) 0.0278(15) Uani 1 1 d . U . . .
C28 C 1.0886(6) 0.8052(6) 0.5545(4) 0.0275(11) Uani 1 1 d . U . . .
C29 C 1.1540(6) 0.6892(6) 0.5028(4) 0.034(2) Uani 1 1 d . . . . .
H29 H 1.1647 0.6766 0.5464 0.040 Uiso 1 1 calc R U . . .
C30 C 1.1779(7) 0.6429(6) 0.4463(4) 0.043(2) Uani 1 1 d . . . . .
H30 H 1.2033 0.5985 0.4519 0.051 Uiso 1 1 calc R U . . .
C31 C 1.2028(6) 0.2193(6) 0.4231(4) 0.027(2) Uani 1 1 d . . . . .
C32 C 1.3058(6) 0.2857(6) 0.4673(4) 0.026(2) Uani 1 1 d . . . . .
C33 C 1.2978(6) 0.3476(5) 0.5187(4) 0.0251(19) Uani 1 1 d . . . . .
C34 C 1.3895(6) 0.4130(6) 0.5576(4) 0.037(2) Uani 1 1 d . . . . .
H34 H 1.3818 0.4550 0.5914 0.045 Uiso 1 1 calc R U . . .
C35 C 1.4934(6) 0.4158(5) 0.5457(4) 0.0210(18) Uani 1 1 d . . . . .
C36 C 1.5939(6) 0.4899(5) 0.5869(4) 0.0252(19) Uani 1 1 d . . . . .
C37 C 1.5047(6) 0.3546(6) 0.4953(4) 0.044(3) Uani 1 1 d . . . . .
H37 H 1.5749 0.3572 0.4868 0.053 Uiso 1 1 calc R U . . .
C38 C 1.4107(6) 0.2889(6) 0.4571(4) 0.044(3) Uani 1 1 d . . . . .
H38 H 1.4183 0.2460 0.4239 0.053 Uiso 1 1 calc R U . . .
C39 C 1.1721(7) 0.3923(7) 0.5822(5) 0.046(3) Uani 1 1 d . . . . .
C40 C 1.1404(7) 0.4586(7) 0.5720(5) 0.054(3) Uani 1 1 d . . . . .
H40 H 1.1360 0.4730 0.5284 0.065 Uiso 1 1 calc R U . . .
C41 C 1.1147(7) 0.5049(7) 0.6282(4) 0.047(3) Uani 1 1 d . . . . .
H41 H 1.0972 0.5534 0.6230 0.056 Uiso 1 1 calc R U . . .
C42 C 1.1147(6) 0.4798(6) 0.6921(4) 0.029(2) Uani 1 1 d . . . . .
C43 C 1.0789(6) 0.5259(6) 0.7517(4) 0.025(2) Uani 1 1 d . . . . .
C44 C 1.1471(6) 0.4109(6) 0.7004(4) 0.038(2) Uani 1 1 d . . . . .
H44 H 1.1495 0.3943 0.7432 0.046 Uiso 1 1 calc R U . . .
C45 C 1.1758(7) 0.3670(6) 0.6441(5) 0.048(3) Uani 1 1 d . . . . .
H45 H 1.1976 0.3206 0.6489 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7817(6) 0.0017(5) 0.2734(4) 0.0218(12) Uani 1 1 d . U . . .
C47 C 0.6815(6) -0.0783(5) 0.2346(3) 0.0207(14) Uani 1 1 d . U . . .
C48 C 0.7034(6) -0.1393(6) 0.1898(4) 0.027(2) Uani 1 1 d . . . . .
C49 C 0.6184(6) -0.2145(6) 0.1523(4) 0.030(2) Uani 1 1 d . . . . .
H49 H 0.6343 -0.2572 0.1238 0.036 Uiso 1 1 calc R U . . .
C50 C 0.5108(6) -0.2247(5) 0.1581(4) 0.0237(19) Uani 1 1 d . . . . .
C51 C 0.4202(6) -0.3086(5) 0.1165(4) 0.0260(19) Uani 1 1 d . . . . .
C52 C 0.4855(6) -0.1655(5) 0.2028(4) 0.026(2) Uani 1 1 d . . . . .
H52 H 0.4120 -0.1747 0.2080 0.031 Uiso 1 1 calc R U . . .
C53 C 0.5733(5) -0.0902(5) 0.2407(4) 0.026(2) Uani 1 1 d . . . . .
H53 H 0.5577 -0.0481 0.2701 0.031 Uiso 1 1 calc R U . . .
C54 C 0.8416(6) -0.1735(6) 0.1343(5) 0.036(2) Uani 1 1 d . . . . .
C55 C 0.8497(7) -0.1491(6) 0.0707(5) 0.047(3) Uani 1 1 d . . . . .
H55 H 0.8343 -0.1006 0.0626 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8808(7) -0.1971(6) 0.0188(5) 0.049(3) Uani 1 1 d . . . . .
H56 H 0.8879 -0.1800 -0.0240 0.059 Uiso 1 1 calc R U . . .
C57 C 0.9017(6) -0.2705(6) 0.0297(4) 0.029(2) Uani 1 1 d . . . . .
C58 C 0.9298(6) -0.3247(6) -0.0274(4) 0.031(2) Uani 1 1 d . . . . .
C59 C 0.8923(6) -0.2950(6) 0.0936(4) 0.035(2) Uani 1 1 d . . . . .
H59 H 0.9050 -0.3447 0.1014 0.042 Uiso 1 1 calc R U . . .
C60 C 0.8635(6) -0.2449(6) 0.1461(4) 0.043(3) Uani 1 1 d . . . . .
H60 H 0.8592 -0.2601 0.1897 0.051 Uiso 1 1 calc R U . . .
C61 C 0.7206(7) -0.0007(6) 0.6097(4) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.7612 -0.0300 0.6274 0.047 Uiso 1 1 calc R U . . .
C62 C 0.6598(7) 0.0356(7) 0.6457(5) 0.050(3) Uani 1 1 d . . . . .
H62 H 0.6516 0.0370 0.6922 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6487(6) 0.0541(6) 0.5390(4) 0.031(2) Uani 1 1 d . . . . .
C64 C 0.6261(6) 0.0832(5) 0.4768(4) 0.031(2) Uani 1 1 d . . . . .
C65 C 0.5742(7) 0.1514(6) 0.4025(4) 0.039(2) Uani 1 1 d . . . . .
H65 H 0.5418 0.1838 0.3813 0.047 Uiso 1 1 calc R U . . .
C66 C 0.6360(6) 0.1102(6) 0.3738(4) 0.037(2) Uani 1 1 d . . . . .
H66 H 0.6546 0.1106 0.3291 0.044 Uiso 1 1 calc R U . . .
C67 C 1.3073(6) 0.5278(6) -0.1152(4) 0.038(2) Uani 1 1 d . . . . .
H67 H 1.2735 0.5610 -0.1341 0.046 Uiso 1 1 calc R U . . .
C68 C 1.3742(7) 0.4930(6) -0.1471(5) 0.047(3) Uani 1 1 d . . . . .
H68 H 1.3960 0.4992 -0.1907 0.056 Uiso 1 1 calc R U . . .
C69 C 1.3556(6) 0.4562(6) -0.0456(4) 0.028(2) Uani 1 1 d . . . . .
C70 C 1.3602(6) 0.4187(6) 0.0145(4) 0.030(2) Uani 1 1 d . . . . .
C71 C 1.3859(6) 0.3370(6) 0.0864(4) 0.042(2) Uani 1 1 d . . . . .
H71 H 1.4080 0.2978 0.1064 0.051 Uiso 1 1 calc R U . . .
C72 C 1.3243(6) 0.3820(6) 0.1134(4) 0.038(2) Uani 1 1 d . . . . .
H72 H 1.2969 0.3782 0.1558 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O21 2.285(5) 2_766 ?
Cd1 O9 2.304(5) . ?
Cd1 O28 2.361(6) 2_755 ?
Cd1 O2 2.421(5) . ?
Cd1 O27 2.469(5) 2_755 ?
Cd1 O1 2.535(5) . ?
Cd1 O20 2.547(6) 2_766 ?
Cd2 O29 2.243(5) . ?
Cd2 N1 2.305(7) . ?
Cd2 O22 2.331(5) . ?
Cd2 N4 2.375(6) . ?
Cd2 O11 2.406(5) 1_445 ?
Cd2 O10 2.508(5) 1_445 ?
Cd3 O30 2.278(5) . ?
Cd3 N5 2.294(6) . ?
Cd3 O24 2.308(5) 1_665 ?
Cd3 N8 2.419(7) . ?
Cd3 O27 2.501(5) 2_755 ?
Cd3 O9 2.587(5) . ?
Cd4 O7 2.299(6) 2_755 ?
Cd4 O14 2.333(5) 2_766 ?
Cd4 O22 2.367(5) . ?
Cd4 O16 2.383(5) . ?
Cd4 O13 2.459(5) 2_766 ?
Cd4 O6 2.483(6) 2_755 ?
Cd4 O15 2.514(5) . ?
Cd5 O8 2.263(5) . ?
Cd5 O31 2.266(5) . ?
Cd5 O16 2.279(6) . ?
Cd5 O17 2.310(5) 2_866 ?
Cd5 O32 2.331(6) . ?
Cd5 O18 2.341(5) 2_866 ?
Cd6 O34 2.230(5) . ?
Cd6 O1 2.301(6) . ?
Cd6 O4 2.306(5) 2_655 ?
Cd6 O33 2.315(5) . ?
Cd6 O23 2.327(5) . ?
Cd6 O3 2.351(5) 2_655 ?
N1 C63 1.296(9) . ?
N1 C61 1.379(10) . ?
N2 C63 1.355(9) . ?
N2 C62 1.365(10) . ?
N2 H2 0.8600 . ?
N3 C65 1.373(10) . ?
N3 C64 1.392(9) . ?
N3 H3 0.8600 . ?
N4 C64 1.311(9) . ?
N4 C66 1.370(10) . ?
N5 C69 1.340(9) . ?
N5 C67 1.380(10) . ?
N6 C69 1.341(9) . ?
N6 C68 1.352(10) . ?
N6 H6 0.8600 . ?
N7 C71 1.350(10) . ?
N7 C70 1.354(9) . ?
N7 H7 0.8600 . ?
N8 C70 1.328(9) . ?
N8 C72 1.369(10) . ?
O1 C1 1.264(8) . ?
O2 C1 1.243(9) . ?
O3 C6 1.244(8) . ?
O3 Cd6 2.351(5) 2_655 ?
O4 C6 1.255(9) . ?
O4 Cd6 2.306(5) 2_655 ?
O5 C3 1.385(8) . ?
O5 C9 1.390(9) . ?
O6 C13 1.252(10) . ?
O6 Cd4 2.483(6) 2_755 ?
O7 C13 1.262(10) . ?
O7 Cd4 2.299(6) 2_755 ?
O8 C16 1.241(9) . ?
O9 C16 1.268(8) . ?
O10 C21 1.270(9) . ?
O10 Cd2 2.508(5) 1_665 ?
O11 C21 1.246(8) . ?
O11 Cd2 2.406(5) 1_665 ?
O12 C18 1.393(8) . ?
O12 C24 1.404(9) . ?
O13 C28 1.274(9) . ?
O13 Cd4 2.459(5) 2_766 ?
O14 C28 1.264(9) . ?
O14 Cd4 2.333(5) 2_766 ?
O15 C31 1.227(10) . ?
O16 C31 1.277(9) . ?
O17 C36 1.257(9) . ?
O17 Cd5 2.310(5) 2_866 ?
O18 C36 1.247(8) . ?
O18 Cd5 2.341(5) 2_866 ?
O19 C33 1.389(8) . ?
O19 C39 1.400(9) . ?
O20 C43 1.267(9) . ?
O20 Cd1 2.547(6) 2_766 ?
O21 C43 1.257(9) . ?
O21 Cd1 2.285(5) 2_766 ?
O22 C46 1.261(8) . ?
O23 C46 1.230(9) . ?
O24 C51 1.247(8) . ?
O24 Cd3 2.308(5) 1_445 ?
O25 C51 1.265(8) . ?
O26 C54 1.380(8) . ?
O26 C48 1.381(8) . ?
O27 C58 1.279(10) . ?
O27 Cd1 2.469(5) 2_755 ?
O27 Cd3 2.501(5) 2_755 ?
O28 C58 1.274(10) . ?
O28 Cd1 2.361(6) 2_755 ?
O29 H29A 0.8500 . ?
O29 H29B 0.7456 . ?
O30 H30A 0.8499 . ?
O30 H30B 0.7268 . ?
O31 H31A 0.8500 . ?
O31 H31B 0.8500 . ?
O32 H32A 0.8094 . ?
O32 H32B 0.8500 . ?
O33 H33A 0.8501 . ?
O33 H33B 0.8501 . ?
O34 H34A 0.8500 . ?
O34 H34B 0.8501 . ?
O35 H35A 0.8359 . ?
O35 H35B 0.8501 . ?
O36 H36A 0.8500 . ?
O36 H36B 0.7233 . ?
O37 H37A 0.9359 . ?
O37 H37B 0.8499 . ?
O38 H38A 0.8435 . ?
O38 H38B 0.8964 . ?
O39 H39A 0.8500 . ?
O39 H39B 0.8971 . ?
C1 C2 1.510(9) . ?
C2 C3 1.359(10) . ?
C2 C8 1.375(9) . ?
C3 C4 1.388(9) . ?
C4 C5 1.380(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.382(10) . ?
C5 C6 1.507(9) . ?
C6 Cd6 2.655(7) 2_655 ?
C7 C8 1.386(9) . ?
C7 H7A 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.365(12) . ?
C9 C15 1.368(12) . ?
C10 C11 1.393(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(11) . ?
C11 H11 0.9300 . ?
C12 C14 1.366(11) . ?
C12 C13 1.479(10) . ?
C13 Cd4 2.750(8) 2_755 ?
C14 C15 1.392(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.515(9) . ?
C17 C18 1.375(9) . ?
C17 C23 1.377(9) . ?
C18 C19 1.357(9) . ?
C19 C20 1.386(9) . ?
C19 H19 0.9300 . ?
C20 C22 1.382(10) . ?
C20 C21 1.512(10) . ?
C22 C23 1.402(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C30 1.363(11) . ?
C24 C25 1.386(11) . ?
C25 C26 1.386(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9300 . ?
C27 C29 1.374(11) . ?
C27 C28 1.478(10) . ?
C28 Cd4 2.749(8) 2_766 ?
C29 C30 1.378(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.504(9) . ?
C32 C33 1.373(10) . ?
C32 C38 1.383(9) . ?
C33 C34 1.370(9) . ?
C34 C35 1.379(9) . ?
C34 H34 0.9300 . ?
C35 C37 1.369(10) . ?
C35 C36 1.507(9) . ?
C36 Cd5 2.672(7) 2_866 ?
C37 C38 1.384(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.347(13) . ?
C39 C45 1.353(13) . ?
C40 C41 1.387(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(11) . ?
C41 H41 0.9300 . ?
C42 C44 1.383(11) . ?
C42 C43 1.503(10) . ?
C43 Cd1 2.758(8) 2_766 ?
C44 C45 1.386(11) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.530(9) . ?
C47 C48 1.368(9) . ?
C47 C53 1.370(9) . ?
C48 C49 1.389(9) . ?
C49 C50 1.369(9) . ?
C49 H49 0.9300 . ?
C50 C52 1.368(10) . ?
C50 C51 1.524(9) . ?
C52 C53 1.409(9) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C60 1.363(12) . ?
C54 C55 1.373(12) . ?
C55 C56 1.378(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.382(12) . ?
C56 H56 0.9300 . ?
C57 C59 1.379(11) . ?
C57 C58 1.486(10) . ?
C59 C60 1.392(10) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.342(11) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.439(11) . ?
C65 C66 1.339(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.354(10) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.427(11) . ?
C71 C72 1.369(11) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?

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
O21 Cd1 O9 86.90(18) 2_766 . ?
O21 Cd1 O28 168.8(2) 2_766 2_755 ?
O9 Cd1 O28 91.83(18) . 2_755 ?
O21 Cd1 O2 90.60(18) 2_766 . ?
O9 Cd1 O2 151.37(19) . . ?
O28 Cd1 O2 95.76(18) 2_755 . ?
O21 Cd1 O27 136.2(2) 2_766 2_755 ?
O9 Cd1 O27 83.59(16) . 2_755 ?
O28 Cd1 O27 54.43(19) 2_755 2_755 ?
O2 Cd1 O27 78.61(16) . 2_755 ?
O21 Cd1 O1 103.12(19) 2_766 . ?
O9 Cd1 O1 155.37(18) . . ?
O28 Cd1 O1 73.97(18) 2_755 . ?
O2 Cd1 O1 52.32(18) . . ?
O27 Cd1 O1 103.07(17) 2_755 . ?
O21 Cd1 O20 54.06(19) 2_766 2_766 ?
O9 Cd1 O20 92.62(16) . 2_766 ?
O28 Cd1 O20 115.0(2) 2_755 2_766 ?
O2 Cd1 O20 108.85(17) . 2_766 ?
O27 Cd1 O20 168.41(17) 2_755 2_766 ?
O1 Cd1 O20 76.10(17) . 2_766 ?
O29 Cd2 N1 103.9(2) . . ?
O29 Cd2 O22 84.05(19) . . ?
N1 Cd2 O22 153.5(2) . . ?
O29 Cd2 N4 151.4(2) . . ?
N1 Cd2 N4 74.2(2) . . ?
O22 Cd2 N4 86.7(2) . . ?
O29 Cd2 O11 83.32(19) . 1_445 ?
N1 Cd2 O11 124.8(2) . 1_445 ?
O22 Cd2 O11 80.76(19) . 1_445 ?
N4 Cd2 O11 121.72(19) . 1_445 ?
O29 Cd2 O10 128.2(2) . 1_445 ?
N1 Cd2 O10 84.3(2) . 1_445 ?
O22 Cd2 O10 110.82(16) . 1_445 ?
N4 Cd2 O10 80.3(2) . 1_445 ?
O11 Cd2 O10 53.11(17) 1_445 1_445 ?
O30 Cd3 N5 130.5(2) . . ?
O30 Cd3 O24 84.36(17) . 1_665 ?
N5 Cd3 O24 120.4(2) . 1_665 ?
O30 Cd3 N8 137.8(2) . . ?
N5 Cd3 N8 73.3(2) . . ?
O24 Cd3 N8 115.17(19) 1_665 . ?
O30 Cd3 O27 69.56(17) . 2_755 ?
N5 Cd3 O27 88.9(2) . 2_755 ?
O24 Cd3 O27 149.74(17) 1_665 2_755 ?
N8 Cd3 O27 78.19(19) . 2_755 ?
O30 Cd3 O9 68.45(17) . . ?
N5 Cd3 O9 150.9(2) . . ?
O24 Cd3 O9 78.87(17) 1_665 . ?
N8 Cd3 O9 78.77(19) . . ?
O27 Cd3 O9 77.46(17) 2_755 . ?
O7 Cd4 O14 132.5(2) 2_755 2_766 ?
O7 Cd4 O22 83.20(19) 2_755 . ?
O14 Cd4 O22 77.70(17) 2_766 . ?
O7 Cd4 O16 108.11(19) 2_755 . ?
O14 Cd4 O16 92.77(18) 2_766 . ?
O22 Cd4 O16 168.53(18) . . ?
O7 Cd4 O13 169.30(17) 2_755 2_766 ?
O14 Cd4 O13 54.67(18) 2_766 2_766 ?
O22 Cd4 O13 91.79(17) . 2_766 ?
O16 Cd4 O13 77.37(17) . 2_766 ?
O7 Cd4 O6 54.1(2) 2_755 2_755 ?
O14 Cd4 O6 172.2(2) 2_766 2_755 ?
O22 Cd4 O6 108.57(17) . 2_755 ?
O16 Cd4 O6 80.46(18) . 2_755 ?
O13 Cd4 O6 119.47(19) 2_766 2_755 ?
O7 Cd4 O15 81.81(18) 2_755 . ?
O14 Cd4 O15 77.76(17) 2_766 . ?
O22 Cd4 O15 129.27(19) . . ?
O16 Cd4 O15 53.03(17) . . ?
O13 Cd4 O15 108.57(16) 2_766 . ?
O6 Cd4 O15 100.86(18) 2_755 . ?
O8 Cd5 O31 79.09(19) . . ?
O8 Cd5 O16 132.60(18) . . ?
O31 Cd5 O16 80.0(2) . . ?
O8 Cd5 O17 106.8(2) . 2_866 ?
O31 Cd5 O17 143.3(2) . 2_866 ?
O16 Cd5 O17 115.22(19) . 2_866 ?
O8 Cd5 O32 81.1(2) . . ?
O31 Cd5 O32 127.3(2) . . ?
O16 Cd5 O32 78.6(2) . . ?
O17 Cd5 O32 89.2(2) 2_866 . ?
O8 Cd5 O18 107.3(2) . 2_866 ?
O31 Cd5 O18 87.60(19) . 2_866 ?
O16 Cd5 O18 113.76(19) . 2_866 ?
O17 Cd5 O18 55.85(18) 2_866 2_866 ?
O32 Cd5 O18 145.09(19) . 2_866 ?
O34 Cd6 O1 86.1(2) . . ?
O34 Cd6 O4 147.9(2) . 2_655 ?
O1 Cd6 O4 105.29(19) . 2_655 ?
O34 Cd6 O33 109.5(2) . . ?
O1 Cd6 O33 77.8(2) . . ?
O4 Cd6 O33 102.26(19) 2_655 . ?
O34 Cd6 O23 84.2(2) . . ?
O1 Cd6 O23 145.05(17) . . ?
O4 Cd6 O23 100.62(19) 2_655 . ?
O33 Cd6 O23 74.05(19) . . ?
O34 Cd6 O3 92.0(2) . 2_655 ?
O1 Cd6 O3 118.55(19) . 2_655 ?
O4 Cd6 O3 56.15(17) 2_655 2_655 ?
O33 Cd6 O3 154.5(2) . 2_655 ?
O23 Cd6 O3 95.30(19) . 2_655 ?
C63 N1 C61 105.5(7) . . ?
C63 N1 Cd2 111.4(6) . . ?
C61 N1 Cd2 142.2(6) . . ?
C63 N2 C62 106.5(7) . . ?
C63 N2 H2 126.7 . . ?
C62 N2 H2 126.7 . . ?
C65 N3 C64 105.5(7) . . ?
C65 N3 H3 127.3 . . ?
C64 N3 H3 127.3 . . ?
C64 N4 C66 106.4(7) . . ?
C64 N4 Cd2 108.3(6) . . ?
C66 N4 Cd2 145.0(5) . . ?
C69 N5 C67 104.7(7) . . ?
C69 N5 Cd3 113.6(6) . . ?
C67 N5 Cd3 141.1(6) . . ?
C69 N6 C68 108.0(7) . . ?
C69 N6 H6 126.0 . . ?
C68 N6 H6 126.0 . . ?
C71 N7 C70 108.3(7) . . ?
C71 N7 H7 125.9 . . ?
C70 N7 H7 125.9 . . ?
C70 N8 C72 105.9(7) . . ?
C70 N8 Cd3 109.3(6) . . ?
C72 N8 Cd3 144.8(5) . . ?
C1 O1 Cd6 132.6(5) . . ?
C1 O1 Cd1 89.5(5) . . ?
Cd6 O1 Cd1 134.8(2) . . ?
C1 O2 Cd1 95.4(5) . . ?
C6 O3 Cd6 89.8(5) . 2_655 ?
C6 O4 Cd6 91.6(4) . 2_655 ?
C3 O5 C9 118.7(5) . . ?
C13 O6 Cd4 88.4(5) . 2_755 ?
C13 O7 Cd4 96.8(6) . 2_755 ?
C16 O8 Cd5 133.1(5) . . ?
C16 O9 Cd1 117.1(5) . . ?
C16 O9 Cd3 135.6(4) . . ?
Cd1 O9 Cd3 97.11(15) . . ?
C21 O10 Cd2 89.6(4) . 1_665 ?
C21 O11 Cd2 95.0(5) . 1_665 ?
C18 O12 C24 115.7(5) . . ?
C28 O13 Cd4 89.0(5) . 2_766 ?
C28 O14 Cd4 95.0(5) . 2_766 ?
C31 O15 Cd4 89.9(5) . . ?
C31 O16 Cd5 128.2(5) . . ?
C31 O16 Cd4 94.7(5) . . ?
Cd5 O16 Cd4 136.3(2) . . ?
C36 O17 Cd5 92.2(4) . 2_866 ?
C36 O18 Cd5 91.0(5) . 2_866 ?
C33 O19 C39 117.9(6) . . ?
C43 O20 Cd1 85.7(5) . 2_766 ?
C43 O21 Cd1 98.1(5) . 2_766 ?
C46 O22 Cd2 134.1(5) . . ?
C46 O22 Cd4 101.1(5) . . ?
Cd2 O22 Cd4 110.55(18) . . ?
C46 O23 Cd6 140.8(5) . . ?
C51 O24 Cd3 101.2(5) . 1_445 ?
C54 O26 C48 118.1(5) . . ?
C58 O27 Cd1 90.0(5) . 2_755 ?
C58 O27 Cd3 121.0(4) . 2_755 ?
Cd1 O27 Cd3 95.22(17) 2_755 2_755 ?
C58 O28 Cd1 95.0(5) . 2_755 ?
Cd2 O29 H29A 95.4 . . ?
Cd2 O29 H29B 120.0 . . ?
H29A O29 H29B 125.3 . . ?
Cd3 O30 H30A 129.0 . . ?
Cd3 O30 H30B 113.3 . . ?
H30A O30 H30B 97.1 . . ?
Cd5 O31 H31A 115.7 . . ?
Cd5 O31 H31B 113.2 . . ?
H31A O31 H31B 101.5 . . ?
Cd5 O32 H32A 103.6 . . ?
Cd5 O32 H32B 106.4 . . ?
H32A O32 H32B 104.3 . . ?
Cd6 O33 H33A 112.3 . . ?
Cd6 O33 H33B 118.8 . . ?
H33A O33 H33B 96.9 . . ?
Cd6 O34 H34A 108.7 . . ?
Cd6 O34 H34B 113.8 . . ?
H34A O34 H34B 118.4 . . ?
H35A O35 H35B 136.9 . . ?
H36A O36 H36B 87.8 . . ?
H37A O37 H37B 79.5 . . ?
H38A O38 H38B 84.7 . . ?
H39A O39 H39B 100.1 . . ?
O2 C1 O1 121.5(7) . . ?
O2 C1 C2 120.2(7) . . ?
O1 C1 C2 118.2(7) . . ?
C3 C2 C8 119.2(7) . . ?
C3 C2 C1 118.9(7) . . ?
C8 C2 C1 121.8(7) . . ?
C2 C3 O5 115.8(6) . . ?
C2 C3 C4 121.3(7) . . ?
O5 C3 C4 122.8(7) . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C7 118.6(6) . . ?
C4 C5 C6 119.9(7) . . ?
C7 C5 C6 121.4(7) . . ?
O3 C6 O4 122.5(7) . . ?
O3 C6 C5 118.7(7) . . ?
O4 C6 C5 118.8(7) . . ?
O3 C6 Cd6 62.3(4) . 2_655 ?
O4 C6 Cd6 60.2(4) . 2_655 ?
C5 C6 Cd6 178.8(6) . 2_655 ?
C5 C7 C8 120.7(7) . . ?
C5 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C2 C8 C7 120.2(7) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C15 122.2(9) . . ?
C10 C9 O5 118.1(9) . . ?
C15 C9 O5 119.6(9) . . ?
C9 C10 C11 118.8(9) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.9(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C14 C12 C11 117.3(8) . . ?
C14 C12 C13 122.2(8) . . ?
C11 C12 C13 120.5(8) . . ?
O6 C13 O7 120.5(8) . . ?
O6 C13 C12 121.3(9) . . ?
O7 C13 C12 118.2(9) . . ?
O6 C13 Cd4 64.5(5) . 2_755 ?
O7 C13 Cd4 56.1(4) . 2_755 ?
C12 C13 Cd4 174.0(7) . 2_755 ?
C12 C14 C15 122.8(9) . . ?
C12 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C9 C15 C14 117.9(9) . . ?
C9 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
O8 C16 O9 121.7(7) . . ?
O8 C16 C17 120.6(6) . . ?
O9 C16 C17 117.6(7) . . ?
C18 C17 C23 119.3(7) . . ?
C18 C17 C16 119.4(6) . . ?
C23 C17 C16 121.3(7) . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 O12 123.3(7) . . ?
C17 C18 O12 115.8(6) . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C22 C20 C19 119.5(7) . . ?
C22 C20 C21 120.9(7) . . ?
C19 C20 C21 119.6(7) . . ?
O11 C21 O10 121.8(7) . . ?
O11 C21 C20 120.1(7) . . ?
O10 C21 C20 118.0(7) . . ?
C20 C22 C23 119.0(7) . . ?
C20 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C17 C23 C22 120.5(7) . . ?
C17 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C30 C24 C25 120.8(8) . . ?
C30 C24 O12 121.6(8) . . ?
C25 C24 O12 117.5(8) . . ?
C26 C25 C24 118.4(8) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 121.0(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C29 C27 C26 119.0(8) . . ?
C29 C27 C28 122.0(8) . . ?
C26 C27 C28 119.0(8) . . ?
O14 C28 O13 120.5(7) . . ?
O14 C28 C27 119.4(8) . . ?
O13 C28 C27 120.1(8) . . ?
O14 C28 Cd4 57.7(4) . 2_766 ?
O13 C28 Cd4 63.4(4) . 2_766 ?
C27 C28 Cd4 169.8(5) . 2_766 ?
C27 C29 C30 120.4(8) . . ?
C27 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C24 C30 C29 120.3(9) . . ?
C24 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O15 C31 O16 121.9(7) . . ?
O15 C31 C32 120.8(7) . . ?
O16 C31 C32 117.3(8) . . ?
C33 C32 C38 117.6(7) . . ?
C33 C32 C31 119.8(7) . . ?
C38 C32 C31 122.5(7) . . ?
C34 C33 C32 122.2(7) . . ?
C34 C33 O19 123.3(7) . . ?
C32 C33 O19 114.3(6) . . ?
C33 C34 C35 119.1(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C37 C35 C34 120.4(7) . . ?
C37 C35 C36 120.8(7) . . ?
C34 C35 C36 118.8(7) . . ?
O18 C36 O17 120.9(7) . . ?
O18 C36 C35 119.9(7) . . ?
O17 C36 C35 119.2(7) . . ?
O18 C36 Cd5 61.2(4) . 2_866 ?
O17 C36 Cd5 59.8(4) . 2_866 ?
C35 C36 Cd5 178.9(6) . 2_866 ?
C35 C37 C38 119.3(7) . . ?
C35 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C32 C38 C37 121.3(8) . . ?
C32 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C45 123.0(9) . . ?
C40 C39 O19 117.3(10) . . ?
C45 C39 O19 119.4(10) . . ?
C39 C40 C41 118.1(9) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C42 C41 C40 120.8(9) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C44 C42 C41 119.3(8) . . ?
C44 C42 C43 120.2(8) . . ?
C41 C42 C43 120.5(8) . . ?
O21 C43 O20 122.1(8) . . ?
O21 C43 C42 117.0(8) . . ?
O20 C43 C42 120.8(8) . . ?
O21 C43 Cd1 55.1(4) . 2_766 ?
O20 C43 Cd1 67.0(4) . 2_766 ?
C42 C43 Cd1 172.0(6) . 2_766 ?
C42 C44 C45 119.3(8) . . ?
C42 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C39 C45 C44 119.6(9) . . ?
C39 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
O23 C46 O22 123.2(7) . . ?
O23 C46 C47 120.2(6) . . ?
O22 C46 C47 116.4(7) . . ?
C48 C47 C53 119.1(7) . . ?
C48 C47 C46 116.8(6) . . ?
C53 C47 C46 124.0(7) . . ?
C47 C48 O26 116.0(7) . . ?
C47 C48 C49 121.3(7) . . ?
O26 C48 C49 122.6(7) . . ?
C50 C49 C48 118.7(7) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C52 C50 C49 121.6(7) . . ?
C52 C50 C51 121.4(7) . . ?
C49 C50 C51 116.9(7) . . ?
O24 C51 O25 122.6(7) . . ?
O24 C51 C50 119.3(7) . . ?
O25 C51 C50 118.1(6) . . ?
C50 C52 C53 118.4(6) . . ?
C50 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C47 C53 C52 120.7(7) . . ?
C47 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C60 C54 C55 120.4(8) . . ?
C60 C54 O26 120.1(9) . . ?
C55 C54 O26 119.5(9) . . ?
C54 C55 C56 119.4(9) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 120.9(9) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C59 C57 C56 119.3(8) . . ?
C59 C57 C58 120.0(8) . . ?
C56 C57 C58 120.7(8) . . ?
O28 C58 O27 120.0(8) . . ?
O28 C58 C57 120.1(8) . . ?
O27 C58 C57 119.8(8) . . ?
C57 C59 C60 119.5(9) . . ?
C57 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C54 C60 C59 120.5(9) . . ?
C54 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 N1 109.8(8) . . ?
C62 C61 H61 125.1 . . ?
N1 C61 H61 125.1 . . ?
C61 C62 N2 106.4(8) . . ?
C61 C62 H62 126.8 . . ?
N2 C62 H62 126.8 . . ?
N1 C63 N2 111.7(8) . . ?
N1 C63 C64 121.6(8) . . ?
N2 C63 C64 126.6(8) . . ?
N4 C64 N3 110.6(8) . . ?
N4 C64 C63 122.6(8) . . ?
N3 C64 C63 126.7(8) . . ?
C66 C65 N3 107.4(8) . . ?
C66 C65 H65 126.3 . . ?
N3 C65 H65 126.3 . . ?
C65 C66 N4 110.2(8) . . ?
C65 C66 H66 124.9 . . ?
N4 C66 H66 124.9 . . ?
C68 C67 N5 109.8(8) . . ?
C68 C67 H67 125.1 . . ?
N5 C67 H67 125.1 . . ?
N6 C68 C67 106.6(8) . . ?
N6 C68 H68 126.7 . . ?
C67 C68 H68 126.7 . . ?
N5 C69 N6 110.8(8) . . ?
N5 C69 C70 120.6(8) . . ?
N6 C69 C70 128.6(8) . . ?
N8 C70 N7 110.2(8) . . ?
N8 C70 C69 122.2(7) . . ?
N7 C70 C69 127.5(8) . . ?
N7 C71 C72 106.0(8) . . ?
N7 C71 H71 127.0 . . ?
C72 C71 H71 127.0 . . ?
N8 C72 C71 109.6(8) . . ?
N8 C72 H72 125.2 . . ?
C71 C72 H72 125.2 . . ?

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
Cd1 O2 C1 O1 11.6(7) . . . . ?
Cd1 O2 C1 C2 -171.8(6) . . . . ?
Cd6 O1 C1 O2 -172.7(5) . . . . ?
Cd1 O1 C1 O2 -11.0(7) . . . . ?
Cd6 O1 C1 C2 10.5(10) . . . . ?
Cd1 O1 C1 C2 172.3(6) . . . . ?
O2 C1 C2 C3 106.3(9) . . . . ?
O1 C1 C2 C3 -76.9(9) . . . . ?
O2 C1 C2 C8 -77.5(10) . . . . ?
O1 C1 C2 C8 99.3(9) . . . . ?
C8 C2 C3 O5 -176.0(7) . . . . ?
C1 C2 C3 O5 0.3(11) . . . . ?
C8 C2 C3 C4 0.9(13) . . . . ?
C1 C2 C3 C4 177.2(7) . . . . ?
C9 O5 C3 C2 -162.9(8) . . . . ?
C9 O5 C3 C4 20.3(12) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
O5 C3 C4 C5 177.2(7) . . . . ?
C3 C4 C5 C7 -1.9(12) . . . . ?
C3 C4 C5 C6 -177.6(7) . . . . ?
Cd6 O3 C6 O4 1.5(8) 2_655 . . . ?
Cd6 O3 C6 C5 -179.3(6) 2_655 . . . ?
Cd6 O4 C6 O3 -1.6(8) 2_655 . . . ?
Cd6 O4 C6 C5 179.2(6) 2_655 . . . ?
C4 C5 C6 O3 173.9(7) . . . . ?
C7 C5 C6 O3 -1.8(12) . . . . ?
C4 C5 C6 O4 -6.9(11) . . . . ?
C7 C5 C6 O4 177.5(8) . . . . ?
C4 C5 C7 C8 1.8(13) . . . . ?
C6 C5 C7 C8 177.5(7) . . . . ?
C3 C2 C8 C7 -1.0(12) . . . . ?
C1 C2 C8 C7 -177.1(8) . . . . ?
C5 C7 C8 C2 -0.4(13) . . . . ?
C3 O5 C9 C10 80.4(10) . . . . ?
C3 O5 C9 C15 -103.7(9) . . . . ?
C15 C9 C10 C11 -1.4(12) . . . . ?
O5 C9 C10 C11 174.4(6) . . . . ?
C9 C10 C11 C12 -0.7(12) . . . . ?
C10 C11 C12 C14 2.6(12) . . . . ?
C10 C11 C12 C13 -175.3(7) . . . . ?
Cd4 O6 C13 O7 3.0(7) 2_755 . . . ?
Cd4 O6 C13 C12 -178.2(6) 2_755 . . . ?
Cd4 O7 C13 O6 -3.3(8) 2_755 . . . ?
Cd4 O7 C13 C12 177.9(5) 2_755 . . . ?
C14 C12 C13 O6 8.4(12) . . . . ?
C11 C12 C13 O6 -173.8(7) . . . . ?
C14 C12 C13 O7 -172.8(7) . . . . ?
C11 C12 C13 O7 5.0(11) . . . . ?
C11 C12 C14 C15 -2.7(13) . . . . ?
C13 C12 C14 C15 175.2(8) . . . . ?
C10 C9 C15 C14 1.4(13) . . . . ?
O5 C9 C15 C14 -174.3(7) . . . . ?
C12 C14 C15 C9 0.7(14) . . . . ?
Cd5 O8 C16 O9 -176.0(4) . . . . ?
Cd5 O8 C16 C17 2.7(10) . . . . ?
Cd1 O9 C16 O8 20.9(9) . . . . ?
Cd3 O9 C16 O8 -115.3(7) . . . . ?
Cd1 O9 C16 C17 -157.9(5) . . . . ?
Cd3 O9 C16 C17 66.0(9) . . . . ?
O8 C16 C17 C18 -90.7(9) . . . . ?
O9 C16 C17 C18 88.1(9) . . . . ?
O8 C16 C17 C23 87.6(9) . . . . ?
O9 C16 C17 C23 -93.6(9) . . . . ?
C23 C17 C18 C19 1.9(12) . . . . ?
C16 C17 C18 C19 -179.7(7) . . . . ?
C23 C17 C18 O12 -177.9(7) . . . . ?
C16 C17 C18 O12 0.5(11) . . . . ?
C24 O12 C18 C19 -11.4(12) . . . . ?
C24 O12 C18 C17 168.5(7) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
O12 C18 C19 C20 -180.0(7) . . . . ?
C18 C19 C20 C22 -2.0(12) . . . . ?
C18 C19 C20 C21 176.4(7) . . . . ?
Cd2 O11 C21 O10 -6.9(9) 1_665 . . . ?
Cd2 O11 C21 C20 170.8(6) 1_665 . . . ?
Cd2 O10 C21 O11 6.6(8) 1_665 . . . ?
Cd2 O10 C21 C20 -171.2(6) 1_665 . . . ?
C22 C20 C21 O11 -6.5(12) . . . . ?
C19 C20 C21 O11 175.1(7) . . . . ?
C22 C20 C21 O10 171.3(8) . . . . ?
C19 C20 C21 O10 -7.1(11) . . . . ?
C19 C20 C22 C23 1.7(12) . . . . ?
C21 C20 C22 C23 -176.7(7) . . . . ?
C18 C17 C23 C22 -2.2(12) . . . . ?
C16 C17 C23 C22 179.5(7) . . . . ?
C20 C22 C23 C17 0.3(12) . . . . ?
C18 O12 C24 C30 -76.4(10) . . . . ?
C18 O12 C24 C25 106.8(8) . . . . ?
C30 C24 C25 C26 -0.5(13) . . . . ?
O12 C24 C25 C26 176.3(6) . . . . ?
C24 C25 C26 C27 0.8(12) . . . . ?
C25 C26 C27 C29 -0.2(12) . . . . ?
C25 C26 C27 C28 178.8(7) . . . . ?
Cd4 O14 C28 O13 -9.1(8) 2_766 . . . ?
Cd4 O14 C28 C27 168.5(6) 2_766 . . . ?
Cd4 O13 C28 O14 8.6(7) 2_766 . . . ?
Cd4 O13 C28 C27 -169.0(6) 2_766 . . . ?
C29 C27 C28 O14 170.1(7) . . . . ?
C26 C27 C28 O14 -8.9(11) . . . . ?
C29 C27 C28 O13 -12.2(12) . . . . ?
C26 C27 C28 O13 168.8(7) . . . . ?
C29 C27 C28 Cd4 -119(3) . . . 2_766 ?
C26 C27 C28 Cd4 62(4) . . . 2_766 ?
C26 C27 C29 C30 -0.7(12) . . . . ?
C28 C27 C29 C30 -179.7(7) . . . . ?
C25 C24 C30 C29 -0.5(13) . . . . ?
O12 C24 C30 C29 -177.2(7) . . . . ?
C27 C29 C30 C24 1.1(13) . . . . ?
Cd4 O15 C31 O16 -7.0(8) . . . . ?
Cd4 O15 C31 C32 173.0(6) . . . . ?
Cd5 O16 C31 O15 -163.5(6) . . . . ?
Cd4 O16 C31 O15 7.4(8) . . . . ?
Cd5 O16 C31 C32 16.5(9) . . . . ?
Cd4 O16 C31 C32 -172.6(6) . . . . ?
O15 C31 C32 C33 -107.2(9) . . . . ?
O16 C31 C32 C33 72.8(10) . . . . ?
O15 C31 C32 C38 74.7(11) . . . . ?
O16 C31 C32 C38 -105.3(9) . . . . ?
C38 C32 C33 C34 2.4(13) . . . . ?
C31 C32 C33 C34 -175.8(8) . . . . ?
C38 C32 C33 O19 177.7(8) . . . . ?
C31 C32 C33 O19 -0.6(11) . . . . ?
C39 O19 C33 C34 -15.7(13) . . . . ?
C39 O19 C33 C32 169.1(9) . . . . ?
C32 C33 C34 C35 -1.5(13) . . . . ?
O19 C33 C34 C35 -176.2(8) . . . . ?
C33 C34 C35 C37 0.8(13) . . . . ?
C33 C34 C35 C36 177.8(7) . . . . ?
Cd5 O18 C36 O17 0.6(8) 2_866 . . . ?
Cd5 O18 C36 C35 -179.8(6) 2_866 . . . ?
Cd5 O17 C36 O18 -0.6(8) 2_866 . . . ?
Cd5 O17 C36 C35 179.8(6) 2_866 . . . ?
C37 C35 C36 O18 0.7(12) . . . . ?
C34 C35 C36 O18 -176.3(7) . . . . ?
C37 C35 C36 O17 -179.7(8) . . . . ?
C34 C35 C36 O17 3.3(11) . . . . ?
C34 C35 C37 C38 -1.2(13) . . . . ?
C36 C35 C37 C38 -178.2(8) . . . . ?
C33 C32 C38 C37 -2.8(13) . . . . ?
C31 C32 C38 C37 175.3(8) . . . . ?
C35 C37 C38 C32 2.3(14) . . . . ?
C33 O19 C39 C40 114.3(10) . . . . ?
C33 O19 C39 C45 -72.2(12) . . . . ?
C45 C39 C40 C41 2.4(16) . . . . ?
O19 C39 C40 C41 175.7(8) . . . . ?
C39 C40 C41 C42 -4.0(15) . . . . ?
C40 C41 C42 C44 3.7(13) . . . . ?
C40 C41 C42 C43 -175.6(8) . . . . ?
Cd1 O21 C43 O20 -1.2(8) 2_766 . . . ?
Cd1 O21 C43 C42 -178.6(5) 2_766 . . . ?
Cd1 O20 C43 O21 1.0(7) 2_766 . . . ?
Cd1 O20 C43 C42 178.3(6) 2_766 . . . ?
C44 C42 C43 O21 -11.0(11) . . . . ?
C41 C42 C43 O21 168.4(8) . . . . ?
C44 C42 C43 O20 171.6(7) . . . . ?
C41 C42 C43 O20 -9.1(11) . . . . ?
C41 C42 C44 C45 -1.7(13) . . . . ?
C43 C42 C44 C45 177.6(7) . . . . ?
C40 C39 C45 C44 -0.5(15) . . . . ?
O19 C39 C45 C44 -173.6(7) . . . . ?
C42 C44 C45 C39 0.1(13) . . . . ?
Cd6 O23 C46 O22 -171.8(5) . . . . ?
Cd6 O23 C46 C47 13.0(12) . . . . ?
Cd2 O22 C46 O23 121.4(7) . . . . ?
Cd4 O22 C46 O23 -12.0(8) . . . . ?
Cd2 O22 C46 C47 -63.2(9) . . . . ?
Cd4 O22 C46 C47 163.4(5) . . . . ?
O23 C46 C47 C48 87.1(9) . . . . ?
O22 C46 C47 C48 -88.5(8) . . . . ?
O23 C46 C47 C53 -90.6(10) . . . . ?
O22 C46 C47 C53 93.8(9) . . . . ?
C53 C47 C48 O26 -179.3(7) . . . . ?
C46 C47 C48 O26 2.8(10) . . . . ?
C53 C47 C48 C49 -2.5(12) . . . . ?
C46 C47 C48 C49 179.7(7) . . . . ?
C54 O26 C48 C47 -168.6(8) . . . . ?
C54 O26 C48 C49 14.6(12) . . . . ?
C47 C48 C49 C50 3.5(12) . . . . ?
O26 C48 C49 C50 -179.9(7) . . . . ?
C48 C49 C50 C52 -3.9(12) . . . . ?
C48 C49 C50 C51 -179.6(7) . . . . ?
Cd3 O24 C51 O25 2.9(9) 1_445 . . . ?
Cd3 O24 C51 C50 -177.3(6) 1_445 . . . ?
C52 C50 C51 O24 5.2(12) . . . . ?
C49 C50 C51 O24 -179.2(7) . . . . ?
C52 C50 C51 O25 -175.0(8) . . . . ?
C49 C50 C51 O25 0.6(11) . . . . ?
C49 C50 C52 C53 3.3(12) . . . . ?
C51 C50 C52 C53 178.8(7) . . . . ?
C48 C47 C53 C52 1.9(12) . . . . ?
C46 C47 C53 C52 179.5(7) . . . . ?
C50 C52 C53 C47 -2.2(12) . . . . ?
C48 O26 C54 C60 -99.6(9) . . . . ?
C48 O26 C54 C55 82.3(10) . . . . ?
C60 C54 C55 C56 -0.3(13) . . . . ?
O26 C54 C55 C56 177.8(7) . . . . ?
C54 C55 C56 C57 1.3(14) . . . . ?
C55 C56 C57 C59 -0.7(13) . . . . ?
C55 C56 C57 C58 177.0(7) . . . . ?
Cd1 O28 C58 O27 -7.5(7) 2_755 . . . ?
Cd1 O28 C58 C57 172.2(6) 2_755 . . . ?
Cd1 O27 C58 O28 7.1(7) 2_755 . . . ?
Cd3 O27 C58 O28 -88.9(8) 2_755 . . . ?
Cd1 O27 C58 C57 -172.6(6) 2_755 . . . ?
Cd3 O27 C58 C57 91.3(7) 2_755 . . . ?
C59 C57 C58 O28 -173.0(7) . . . . ?
C56 C57 C58 O28 9.3(11) . . . . ?
C59 C57 C58 O27 6.7(11) . . . . ?
C56 C57 C58 O27 -170.9(7) . . . . ?
C56 C57 C59 C60 -0.9(12) . . . . ?
C58 C57 C59 C60 -178.6(7) . . . . ?
C55 C54 C60 C59 -1.3(13) . . . . ?
O26 C54 C60 C59 -179.4(6) . . . . ?
C57 C59 C60 C54 1.9(12) . . . . ?
C63 N1 C61 C62 -0.7(10) . . . . ?
Cd2 N1 C61 C62 -168.0(7) . . . . ?
N1 C61 C62 N2 1.1(11) . . . . ?
C63 N2 C62 C61 -1.0(10) . . . . ?
C61 N1 C63 N2 0.1(10) . . . . ?
Cd2 N1 C63 N2 171.8(5) . . . . ?
C61 N1 C63 C64 176.7(8) . . . . ?
Cd2 N1 C63 C64 -11.6(10) . . . . ?
C62 N2 C63 N1 0.6(10) . . . . ?
C62 N2 C63 C64 -175.9(8) . . . . ?
C66 N4 C64 N3 -0.5(9) . . . . ?
Cd2 N4 C64 N3 -175.9(5) . . . . ?
C66 N4 C64 C63 -175.4(7) . . . . ?
Cd2 N4 C64 C63 9.2(9) . . . . ?
C65 N3 C64 N4 1.3(9) . . . . ?
C65 N3 C64 C63 176.0(8) . . . . ?
N1 C63 C64 N4 1.4(13) . . . . ?
N2 C63 C64 N4 177.6(7) . . . . ?
N1 C63 C64 N3 -172.7(8) . . . . ?
N2 C63 C64 N3 3.5(14) . . . . ?
C64 N3 C65 C66 -1.6(10) . . . . ?
N3 C65 C66 N4 1.4(10) . . . . ?
C64 N4 C66 C65 -0.6(10) . . . . ?
Cd2 N4 C66 C65 171.8(7) . . . . ?
C69 N5 C67 C68 -1.9(10) . . . . ?
Cd3 N5 C67 C68 168.2(6) . . . . ?
C69 N6 C68 C67 -0.8(10) . . . . ?
N5 C67 C68 N6 1.7(10) . . . . ?
C67 N5 C69 N6 1.4(9) . . . . ?
Cd3 N5 C69 N6 -171.8(5) . . . . ?
C67 N5 C69 C70 -177.7(7) . . . . ?
Cd3 N5 C69 C70 9.0(10) . . . . ?
C68 N6 C69 N5 -0.4(10) . . . . ?
C68 N6 C69 C70 178.6(8) . . . . ?
C72 N8 C70 N7 -1.1(9) . . . . ?
Cd3 N8 C70 N7 177.4(5) . . . . ?
C72 N8 C70 C69 175.4(7) . . . . ?
Cd3 N8 C70 C69 -6.2(9) . . . . ?
C71 N7 C70 N8 1.0(9) . . . . ?
C71 N7 C70 C69 -175.2(8) . . . . ?
N5 C69 C70 N8 -1.6(12) . . . . ?
N6 C69 C70 N8 179.4(7) . . . . ?
N5 C69 C70 N7 174.2(7) . . . . ?
N6 C69 C70 N7 -4.8(14) . . . . ?
C70 N7 C71 C72 -0.6(9) . . . . ?
C70 N8 C72 C71 0.7(9) . . . . ?
Cd3 N8 C72 C71 -176.8(6) . . . . ?
N7 C71 C72 N8 -0.1(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C72 H72 O8 0.93 2.58 3.405(10) 148.6 .
C67 H67 O2 0.93 2.63 3.165(10) 117.1 2_765
C61 H61 O15 0.93 2.54 3.233(10) 132.1 2_756
C30 H30 O18 0.93 2.50 3.372(11) 156.0 2_866
C15 H15 O3 0.93 2.58 3.373(11) 143.2 2_655
C10 H10 O38 0.93 2.45 3.307(12) 152.8 2_665
O39 H39A O4 0.85 1.92 2.768(10) 178.8 1_566
O38 H38B O12 0.90 2.26 3.151(8) 170.3 1_455
O38 H38A O24 0.84 2.12 2.925(8) 159.1 1_565
O37 H37B O39 0.85 1.86 2.713(16) 176.8 2_666
O36 H36B O37 0.72 1.92 2.640(18) 170.1 2_666
O36 H36A O17 0.85 1.92 2.774(10) 179.1 1_455
O35 H35B O7 0.85 2.00 2.855(10) 179.6 1_456
O35 H35A O11 0.84 2.37 3.157(9) 157.8 2_766
O34 H34B O6 0.85 1.88 2.733(8) 178.8 2_755
O34 H34A O28 0.85 1.82 2.672(9) 179.4 2_755
O33 H33B O13 0.85 2.13 2.983(7) 179.2 2_766
O33 H33A O20 0.85 1.92 2.771(8) 179.0 2_766
O32 H32B O6 0.85 1.97 2.819(9) 179.0 2_755
O32 H32A O37 0.81 1.99 2.719(12) 150.3 1_655
O31 H31B O13 0.85 1.90 2.754(8) 179.3 2_766
O31 H31A O20 0.85 1.95 2.796(7) 179.4 2_766
O30 H30B O38 0.73 2.05 2.751(8) 161.5 1_655
O30 H30A O27 0.85 1.92 2.768(7) 179.3 1_565
O29 H29B O35 0.75 2.16 2.845(9) 152.6 2_656
O29 H29A O15 0.85 1.94 2.792(8) 179.7 2_756
N7 H7 O25 0.86 2.07 2.851(8) 150.7 2_755
N6 H6 O25 0.86 2.04 2.829(8) 152.8 2_755
N3 H3 O10 0.86 2.07 2.845(9) 149.4 2_766
N2 H2 O10 0.86 2.06 2.855(8) 153.9 2_766

_refine_diff_density_max         1.809
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.152


# start Validation Reply Form
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor O39--H39B Please Check
RESPONSE: No suitable acceptors were found.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 33 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Resid. Density on Cd1 1.61 eA-3
RESPONSE: A residual peak around the heavy atom is common.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_326-14Cd
_database_code_depnum_ccdc_archive 'CCDC 1846592'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H46 Cd3 N6 O18'
_chemical_formula_weight         1548.29

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

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

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

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

_cell_length_a                   16.712(2)
_cell_length_b                   22.6392(18)
_cell_length_c                   17.8599(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.388(9)
_cell_angle_gamma                90
_cell_volume                     6757.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14579
_cell_measurement_theta_min      3.328
_cell_measurement_theta_max      25.046

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   0.757
_exptl_transmission_factor_max   0.801
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14579
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5961
_reflns_number_gt                3009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         5961
_refine_ls_number_parameters     410
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.38875(3) 0.7500 0.0523(3) Uani 1 2 d S T P . .
Cd2 Cd 0.71843(4) 0.19143(3) 0.23095(3) 0.0561(2) Uani 1 1 d . . . . .
N1 N 0.6688(5) 0.2655(3) 0.1544(4) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.8197(7) 0.2184(5) 0.1456(5) 0.089(3) Uani 1 1 d . . . . .
N3 N 1.0696(4) 0.4743(3) 0.7911(3) 0.061(2) Uani 1 1 d . . . . .
O1 O 0.9763(4) 0.3514(2) 0.6382(3) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.8972(4) 0.2930(3) 0.6975(3) 0.0701(19) Uani 1 1 d . . . . .
O3 O 0.7895(4) 0.1750(3) 0.3438(3) 0.079(2) Uani 1 1 d . . . . .
O4 O 0.7794(4) 0.2679(2) 0.3074(3) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.8994(4) 0.3894(2) 0.5150(3) 0.102(3) Uani 1 1 d . . . . .
O6 O 0.8580(4) 0.6161(2) 0.3141(3) 0.0638(19) Uani 1 1 d . . . . .
O7 O 0.7329(4) 0.5878(3) 0.3153(4) 0.098(3) Uani 1 1 d . . . . .
O8 O 0.8240(6) 0.1252(4) 0.6998(5) 0.211(4) Uiso 1 1 d . . . . .
H1W H 0.7938 0.1554 0.6985 0.253 Uiso 1 1 d R U . . .
H2W H 0.8593 0.1182 0.6666 0.253 Uiso 1 1 d R U . . .
O9 O 0.8654(8) 0.0713(5) 0.3863(7) 0.324(7) Uiso 1 1 d . . . . .
H3W H 0.8445 0.1038 0.3725 0.389 Uiso 1 1 d R U . . .
H4W H 0.8227 0.0546 0.4005 0.389 Uiso 1 1 d R U . . .
C1 C 0.9233(5) 0.3145(3) 0.6394(4) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.8914(4) 0.2930(3) 0.5650(4) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.8724(4) 0.2339(3) 0.5545(4) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.8787 0.2075 0.5940 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8443(4) 0.2136(3) 0.4866(4) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.8327 0.1736 0.4811 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8333(4) 0.2501(3) 0.4279(4) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.8003(5) 0.2291(4) 0.3539(5) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.8798(5) 0.3305(3) 0.5044(4) 0.056(3) Uani 1 1 d . . . . .
C8 C 0.8509(5) 0.3098(3) 0.4361(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.8433 0.3356 0.3962 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8735(7) 0.4348(4) 0.4665(5) 0.073(4) Uani 1 1 d . . . . .
C10 C 0.7938(7) 0.4414(4) 0.4496(6) 0.101(4) Uani 1 1 d . . . . .
H10 H 0.7556 0.4152 0.4675 0.122 Uiso 1 1 calc R U . . .
C11 C 0.7727(7) 0.4896(4) 0.4038(5) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.7194 0.4955 0.3907 0.102 Uiso 1 1 calc R U . . .
C12 C 0.8300(7) 0.5280(4) 0.3783(5) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.8035(7) 0.5813(4) 0.3304(5) 0.061(3) Uani 1 1 d . . . . .
C14 C 0.9066(6) 0.5192(3) 0.3995(4) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.9450 0.5464 0.3847 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9302(6) 0.4716(4) 0.4421(5) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.9839 0.4652 0.4536 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5980(8) 0.2891(4) 0.1577(6) 0.092(4) Uani 1 1 d . . . . .
H16 H 0.5626 0.2716 0.1910 0.111 Uiso 1 1 calc R U . . .
C17 C 0.5674(10) 0.3388(6) 0.1162(8) 0.139(6) Uani 1 1 d . . . . .
H17 H 0.5159 0.3541 0.1200 0.167 Uiso 1 1 calc R U . . .
C18 C 0.6274(10) 0.3607(6) 0.0693(8) 0.111(5) Uani 1 1 d . U . . .
H18 H 0.6156 0.3947 0.0422 0.133 Uiso 1 1 calc R U . . .
C19 C 0.6979(9) 0.3379(6) 0.0599(7) 0.099(4) Uani 1 1 d . U . . .
C20 C 0.7201(9) 0.2892(5) 0.1062(5) 0.085(4) Uani 1 1 d . . . . .
C21 C 0.7541(10) 0.3638(5) 0.0099(7) 0.117(4) Uani 1 1 d . U . . .
H21 H 0.7428 0.3971 -0.0187 0.140 Uiso 1 1 calc R U . . .
C22 C 0.8234(9) 0.3362(6) 0.0081(7) 0.118(5) Uani 1 1 d . U . . .
H22 H 0.8563 0.3524 -0.0284 0.141 Uiso 1 1 calc R U . . .
C23 C 0.8608(11) 0.2913(6) 0.0437(8) 0.121(5) Uani 1 1 d . U . . .
C24 C 0.7993(10) 0.2658(7) 0.1005(6) 0.104(5) Uani 1 1 d . . . . .
C25 C 0.9287(10) 0.2598(6) 0.0518(8) 0.130(5) Uani 1 1 d . U . . .
H25 H 0.9692 0.2723 0.0200 0.156 Uiso 1 1 calc R U . . .
C26 C 0.9492(10) 0.2179(7) 0.0922(9) 0.147(6) Uani 1 1 d . U . . .
H26 H 1.0004 0.2019 0.0896 0.177 Uiso 1 1 calc R U . . .
C27 C 0.8911(11) 0.1949(6) 0.1431(8) 0.132(5) Uani 1 1 d . . . . .
H27 H 0.9041 0.1634 0.1743 0.159 Uiso 1 1 calc R U . . .
C28 C 1.1384(6) 0.4755(4) 0.8275(5) 0.078(3) Uani 1 1 d . . . . .
H28 H 1.1598 0.4394 0.8423 0.094 Uiso 1 1 calc R U . . .
C29 C 1.1807(9) 0.5245(6) 0.8455(8) 0.127(6) Uani 1 1 d . . . . .
H29 H 1.2286 0.5221 0.8721 0.153 Uiso 1 1 calc R U . . .
C30 C 1.1509(10) 0.5760(7) 0.8235(8) 0.143(7) Uani 1 1 d . . . . .
H30 H 1.1807 0.6101 0.8324 0.172 Uiso 1 1 calc R U . . .
C31 C 1.0767(10) 0.5814(4) 0.7877(6) 0.117(5) Uani 1 1 d . . . . .
C32 C 1.0371(6) 0.5271(4) 0.7702(4) 0.072(3) Uani 1 1 d . . . . .
C33 C 1.0350(11) 0.6343(5) 0.7656(9) 0.168(9) Uani 1 1 d . . . . .
H33 H 1.0598 0.6705 0.7743 0.202 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.201(5) . ?
Cd1 O1 2.202(5) 2_756 ?
Cd1 N3 2.373(6) . ?
Cd1 N3 2.373(6) 2_756 ?
Cd1 O6 2.644(7) 6_566 ?
Cd1 O6 2.644(7) 5_766 ?
Cd2 O6 2.275(5) 4_645 ?
Cd2 N1 2.314(7) . ?
Cd2 O2 2.350(6) 7_656 ?
Cd2 O3 2.362(5) . ?
Cd2 N2 2.366(10) . ?
Cd2 O4 2.425(4) . ?
Cd2 O7 2.618(6) 4_645 ?
N1 C16 1.300(13) . ?
N1 C20 1.331(13) . ?
N2 C27 1.306(16) . ?
N2 C24 1.384(14) . ?
N3 C28 1.317(9) . ?
N3 C32 1.364(9) . ?
O1 C1 1.218(9) . ?
O2 C1 1.229(9) . ?
O2 Cd2 2.350(6) 7_656 ?
O3 C6 1.250(8) . ?
O4 C6 1.257(8) . ?
O5 C7 1.385(7) . ?
O5 C9 1.411(8) . ?
O6 C13 1.240(10) . ?
O6 Cd2 2.275(5) 4_655 ?
O6 Cd1 2.644(7) 5_766 ?
O7 C13 1.218(10) . ?
O7 Cd2 2.618(6) 4_655 ?
O8 H1W 0.8499 . ?
O8 H2W 0.8550 . ?
O9 H3W 0.8499 . ?
O9 H4W 0.8485 . ?
C1 C2 1.510(8) . ?
C2 C3 1.388(8) . ?
C2 C7 1.388(8) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(8) . ?
C4 H4 0.9300 . ?
C5 C8 1.390(8) . ?
C5 C6 1.507(9) . ?
C7 C8 1.392(8) . ?
C8 H8 0.9300 . ?
C9 C15 1.336(12) . ?
C9 C10 1.371(12) . ?
C10 C11 1.407(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(12) . ?
C11 H11 0.9300 . ?
C12 C14 1.346(11) . ?
C12 C13 1.543(11) . ?
C13 Cd2 2.746(9) 4_655 ?
C14 C15 1.377(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.441(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.298(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.426(14) . ?
C19 C21 1.426(16) . ?
C20 C24 1.429(16) . ?
C21 C22 1.317(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.350(14) . ?
C22 H22 0.9300 . ?
C23 C25 1.347(16) . ?
C23 C24 1.559(18) . ?
C25 C26 1.240(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.432(18) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.352(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.328(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.429(11) . ?
C31 C33 1.440(13) . ?
C32 C32 1.432(16) 2_756 ?
C33 C33 1.29(2) 2_756 ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 134.8(3) . 2_756 ?
O1 Cd1 N3 132.8(2) . . ?
O1 Cd1 N3 87.0(2) 2_756 . ?
O1 Cd1 N3 87.0(2) . 2_756 ?
O1 Cd1 N3 132.8(2) 2_756 2_756 ?
N3 Cd1 N3 70.6(3) . 2_756 ?
O1 Cd1 O6 102.7(2) . 6_566 ?
O1 Cd1 O6 75.4(2) 2_756 6_566 ?
N3 Cd1 O6 109.8(2) . 6_566 ?
N3 Cd1 O6 74.3(2) 2_756 6_566 ?
O1 Cd1 O6 75.4(2) . 5_766 ?
O1 Cd1 O6 102.7(2) 2_756 5_766 ?
N3 Cd1 O6 74.3(2) . 5_766 ?
N3 Cd1 O6 109.8(2) 2_756 5_766 ?
O6 Cd1 O6 175.2(2) 6_566 5_766 ?
O6 Cd2 N1 97.8(2) 4_645 . ?
O6 Cd2 O2 81.0(2) 4_645 7_656 ?
N1 Cd2 O2 85.4(3) . 7_656 ?
O6 Cd2 O3 117.51(19) 4_645 . ?
N1 Cd2 O3 142.6(2) . . ?
O2 Cd2 O3 88.3(2) 7_656 . ?
O6 Cd2 N2 111.6(2) 4_645 . ?
N1 Cd2 N2 71.8(4) . . ?
O2 Cd2 N2 155.0(4) 7_656 . ?
O3 Cd2 N2 103.5(3) . . ?
O6 Cd2 O4 165.3(2) 4_645 . ?
N1 Cd2 O4 87.9(2) . . ?
O2 Cd2 O4 86.0(2) 7_656 . ?
O3 Cd2 O4 54.91(16) . . ?
N2 Cd2 O4 83.1(2) . . ?
O6 Cd2 O7 52.5(2) 4_645 4_645 ?
N1 Cd2 O7 125.0(2) . 4_645 ?
O2 Cd2 O7 124.4(2) 7_656 4_645 ?
O3 Cd2 O7 88.4(2) . 4_645 ?
N2 Cd2 O7 78.6(3) . 4_645 ?
O4 Cd2 O7 133.4(2) . 4_645 ?
C16 N1 C20 117.1(11) . . ?
C16 N1 Cd2 126.4(8) . . ?
C20 N1 Cd2 116.3(9) . . ?
C27 N2 C24 121.2(14) . . ?
C27 N2 Cd2 125.1(12) . . ?
C24 N2 Cd2 113.6(9) . . ?
C28 N3 C32 117.4(7) . . ?
C28 N3 Cd1 126.5(6) . . ?
C32 N3 Cd1 115.9(5) . . ?
C1 O1 Cd1 112.0(6) . . ?
C1 O2 Cd2 134.2(6) . 7_656 ?
C6 O3 Cd2 92.3(5) . . ?
C6 O4 Cd2 89.2(5) . . ?
C7 O5 C9 123.1(5) . . ?
C13 O6 Cd2 98.5(6) . 4_655 ?
C13 O6 Cd1 137.5(6) . 5_766 ?
Cd2 O6 Cd1 112.4(2) 4_655 5_766 ?
C13 O7 Cd2 82.8(6) . 4_655 ?
H1W O8 H2W 122.9 . . ?
H3W O9 H4W 97.4 . . ?
O1 C1 O2 123.3(7) . . ?
O1 C1 C2 117.3(8) . . ?
O2 C1 C2 119.4(7) . . ?
C3 C2 C7 117.0(6) . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 122.3(6) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C8 119.2(6) . . ?
C4 C5 C6 122.4(7) . . ?
C8 C5 C6 118.4(7) . . ?
O3 C6 O4 123.4(7) . . ?
O3 C6 C5 119.2(8) . . ?
O4 C6 C5 117.1(8) . . ?
C2 C7 O5 116.8(6) . . ?
C2 C7 C8 121.5(6) . . ?
O5 C7 C8 121.6(6) . . ?
C5 C8 C7 119.5(6) . . ?
C5 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C15 C9 C10 123.4(8) . . ?
C15 C9 O5 116.0(9) . . ?
C10 C9 O5 120.5(10) . . ?
C9 C10 C11 116.8(10) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 H10 121.6 . . ?
C12 C11 C10 120.7(10) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C14 C12 C11 118.5(8) . . ?
C14 C12 C13 122.6(9) . . ?
C11 C12 C13 118.8(10) . . ?
O7 C13 O6 125.7(9) . . ?
O7 C13 C12 119.4(10) . . ?
O6 C13 C12 114.8(9) . . ?
O7 C13 Cd2 71.0(5) . 4_655 ?
O6 C13 Cd2 55.0(4) . 4_655 ?
C12 C13 Cd2 165.6(6) . 4_655 ?
C12 C14 C15 122.6(9) . . ?
C12 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C9 C15 C14 117.8(9) . . ?
C9 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
N1 C16 C17 128.1(13) . . ?
N1 C16 H16 115.9 . . ?
C17 C16 H16 115.9 . . ?
C18 C17 C16 109.3(15) . . ?
C18 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
C19 C18 C17 126.2(15) . . ?
C19 C18 H18 116.9 . . ?
C17 C18 H18 116.9 . . ?
C18 C19 C20 117.8(15) . . ?
C18 C19 C21 121.3(16) . . ?
C20 C19 C21 120.7(15) . . ?
N1 C20 C19 121.3(14) . . ?
N1 C20 C24 119.9(12) . . ?
C19 C20 C24 118.8(14) . . ?
C22 C21 C19 113.9(13) . . ?
C22 C21 H21 123.1 . . ?
C19 C21 H21 123.1 . . ?
C21 C22 C23 138.5(17) . . ?
C21 C22 H22 110.7 . . ?
C23 C22 H22 110.7 . . ?
C22 C23 C25 147(2) . . ?
C22 C23 C24 106.3(17) . . ?
C25 C23 C24 107.1(15) . . ?
N2 C24 C20 118.1(12) . . ?
N2 C24 C23 120.3(16) . . ?
C20 C24 C23 121.6(16) . . ?
C26 C25 C23 134.1(19) . . ?
C26 C25 H25 113.0 . . ?
C23 C25 H25 113.0 . . ?
C25 C26 C27 117.5(18) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
N2 C27 C26 119.8(15) . . ?
N2 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N3 C28 C29 126.0(10) . . ?
N3 C28 H28 117.0 . . ?
C29 C28 H28 117.0 . . ?
C30 C29 C28 117.1(12) . . ?
C30 C29 H29 121.4 . . ?
C28 C29 H29 121.4 . . ?
C29 C30 C31 122.8(13) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C32 115.7(10) . . ?
C30 C31 C33 128.6(11) . . ?
C32 C31 C33 115.7(12) . . ?
N3 C32 C32 118.7(5) . 2_756 ?
N3 C32 C31 120.8(9) . . ?
C32 C32 C31 120.6(7) 2_756 . ?
C33 C33 C31 123.6(7) 2_756 . ?
C33 C33 H33 118.2 2_756 . ?
C31 C33 H33 118.2 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.006 462 77 ' '
2 0.500 0.500 0.244 462 77 ' '
_platon_squeeze_details          
;
;
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
Cd1 O1 C1 O2 -12.7(11) . . . . ?
Cd1 O1 C1 C2 169.8(5) . . . . ?
Cd2 O2 C1 O1 102.0(9) 7_656 . . . ?
Cd2 O2 C1 C2 -80.6(10) 7_656 . . . ?
O1 C1 C2 C3 140.6(8) . . . . ?
O2 C1 C2 C3 -36.9(12) . . . . ?
O1 C1 C2 C7 -39.2(12) . . . . ?
O2 C1 C2 C7 143.2(8) . . . . ?
C7 C2 C3 C4 0.8(12) . . . . ?
C1 C2 C3 C4 -179.1(7) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C3 C4 C5 C8 0.1(12) . . . . ?
C3 C4 C5 C6 -178.1(8) . . . . ?
Cd2 O3 C6 O4 -4.5(10) . . . . ?
Cd2 O3 C6 C5 169.8(7) . . . . ?
Cd2 O4 C6 O3 4.3(10) . . . . ?
Cd2 O4 C6 C5 -170.0(7) . . . . ?
C4 C5 C6 O3 -6.7(13) . . . . ?
C8 C5 C6 O3 175.1(9) . . . . ?
C4 C5 C6 O4 167.9(8) . . . . ?
C8 C5 C6 O4 -10.3(12) . . . . ?
C3 C2 C7 O5 -179.6(8) . . . . ?
C1 C2 C7 O5 0.3(12) . . . . ?
C3 C2 C7 C8 -0.3(12) . . . . ?
C1 C2 C7 C8 179.5(8) . . . . ?
C9 O5 C7 C2 -164.1(9) . . . . ?
C9 O5 C7 C8 16.7(14) . . . . ?
C4 C5 C8 C7 0.3(12) . . . . ?
C6 C5 C8 C7 178.6(8) . . . . ?
C2 C7 C8 C5 -0.2(13) . . . . ?
O5 C7 C8 C5 179.0(8) . . . . ?
C7 O5 C9 C15 -129.9(9) . . . . ?
C7 O5 C9 C10 53.4(14) . . . . ?
C15 C9 C10 C11 0.3(15) . . . . ?
O5 C9 C10 C11 176.8(8) . . . . ?
C9 C10 C11 C12 -0.5(14) . . . . ?
C10 C11 C12 C14 -1.4(14) . . . . ?
C10 C11 C12 C13 -178.0(8) . . . . ?
Cd2 O7 C13 O6 -6.5(10) 4_655 . . . ?
Cd2 O7 C13 C12 169.1(8) 4_655 . . . ?
Cd2 O6 C13 O7 7.5(11) 4_655 . . . ?
Cd1 O6 C13 O7 -129.7(9) 5_766 . . . ?
Cd2 O6 C13 C12 -168.3(6) 4_655 . . . ?
Cd1 O6 C13 C12 54.5(11) 5_766 . . . ?
Cd1 O6 C13 Cd2 -137.2(8) 5_766 . . 4_655 ?
C14 C12 C13 O7 -177.5(9) . . . . ?
C11 C12 C13 O7 -1.0(13) . . . . ?
C14 C12 C13 O6 -1.4(13) . . . . ?
C11 C12 C13 O6 175.1(8) . . . . ?
C14 C12 C13 Cd2 -43(3) . . . 4_655 ?
C11 C12 C13 Cd2 133(3) . . . 4_655 ?
C11 C12 C14 C15 3.6(13) . . . . ?
C13 C12 C14 C15 -179.9(8) . . . . ?
C10 C9 C15 C14 1.7(14) . . . . ?
O5 C9 C15 C14 -174.9(7) . . . . ?
C12 C14 C15 C9 -3.8(13) . . . . ?
C20 N1 C16 C17 -1.1(15) . . . . ?
Cd2 N1 C16 C17 173.5(7) . . . . ?
N1 C16 C17 C18 -0.6(16) . . . . ?
C16 C17 C18 C19 4.4(18) . . . . ?
C17 C18 C19 C20 -6.0(19) . . . . ?
C17 C18 C19 C21 179.4(10) . . . . ?
C16 N1 C20 C19 -0.4(13) . . . . ?
Cd2 N1 C20 C19 -175.6(6) . . . . ?
C16 N1 C20 C24 179.2(8) . . . . ?
Cd2 N1 C20 C24 4.1(11) . . . . ?
C18 C19 C20 N1 3.8(15) . . . . ?
C21 C19 C20 N1 178.4(9) . . . . ?
C18 C19 C20 C24 -175.9(10) . . . . ?
C21 C19 C20 C24 -1.3(14) . . . . ?
C18 C19 C21 C22 178.5(11) . . . . ?
C20 C19 C21 C22 4.1(15) . . . . ?
C19 C21 C22 C23 -5(2) . . . . ?
C21 C22 C23 C25 -175.9(16) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C27 N2 C24 C20 180.0(10) . . . . ?
Cd2 N2 C24 C20 -4.8(10) . . . . ?
C27 N2 C24 C23 1.8(14) . . . . ?
Cd2 N2 C24 C23 177.0(6) . . . . ?
N1 C20 C24 N2 0.6(13) . . . . ?
C19 C20 C24 N2 -179.7(7) . . . . ?
N1 C20 C24 C23 178.7(7) . . . . ?
C19 C20 C24 C23 -1.6(14) . . . . ?
C22 C23 C24 N2 179.4(8) . . . . ?
C25 C23 C24 N2 -1.5(13) . . . . ?
C22 C23 C24 C20 1.3(13) . . . . ?
C25 C23 C24 C20 -179.6(9) . . . . ?
C22 C23 C25 C26 178.9(16) . . . . ?
C24 C23 C25 C26 0(2) . . . . ?
C23 C25 C26 C27 0(2) . . . . ?
C24 N2 C27 C26 -0.9(18) . . . . ?
Cd2 N2 C27 C26 -175.6(8) . . . . ?
C25 C26 C27 N2 0(2) . . . . ?
C32 N3 C28 C29 -0.9(17) . . . . ?
Cd1 N3 C28 C29 174.4(10) . . . . ?
N3 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 4(3) . . . . ?
C29 C30 C31 C32 -5(2) . . . . ?
C29 C30 C31 C33 175.4(19) . . . . ?
C28 N3 C32 C32 179.3(10) . . . 2_756 ?
Cd1 N3 C32 C32 3.5(14) . . . 2_756 ?
C28 N3 C32 C31 -0.2(15) . . . . ?
Cd1 N3 C32 C31 -176.0(8) . . . . ?
C30 C31 C32 N3 3.0(17) . . . . ?
C33 C31 C32 N3 -177.4(13) . . . . ?
C30 C31 C32 C32 -176.5(13) . . . 2_756 ?
C33 C31 C32 C32 3(2) . . . 2_756 ?
C30 C31 C33 C33 -178(2) . . . 2_756 ?
C32 C31 C33 C33 2(4) . . . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656
O8 H1W O4 0.85 2.13 2.975(11) 178.1 7_656
O9 H3W O3 0.85 1.92 2.771(13) 175.6 .
C16 H16 O2 0.93 2.56 3.184(12) 125.2 7_656

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.106


# start Validation Reply Form
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor O8--H2W Please Check
RESPONSE: No suitable acceptors were found.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 16 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
_vrf_PLAT990_I                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: Due to the disordered solvent water molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_348-9Cd
_database_code_depnum_ccdc_archive 'CCDC 1846597'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H44 Cd3 N6 O15'
_chemical_formula_weight         1522.29

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'
O O 0.0106 0.0060 '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'
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           ?
_space_group_name_H-M_alt        I2/c
_space_group_name_Hall           ?

_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+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   31.7768(12)
_cell_length_b                   10.3456(3)
_cell_length_c                   35.2605(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.630(4)
_cell_angle_gamma                90
_cell_volume                     11311.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20765
_cell_measurement_theta_min      3.437
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             6064
_exptl_transmission_factor_min   0.725
_exptl_transmission_factor_max   0.768
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.199
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20765
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             9975
_reflns_number_gt                5932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         9975
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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 0.44728(2) 1.19786(5) 0.01427(2) 0.03044(15) Uani 1 1 d . . . . .
Cd2 Cd 0.66448(2) 0.91275(4) 0.05025(2) 0.02662(15) Uani 1 1 d . . . . .
Cd3 Cd 0.44517(2) 0.70612(6) 0.21283(2) 0.04747(19) Uani 1 1 d . . . . .
N1 N 0.41181(18) 1.2972(5) 0.05941(17) 0.0319(16) Uani 1 1 d . . . . .
N2 N 0.42206(18) 1.0407(5) 0.04945(17) 0.0280(15) Uani 1 1 d . . . . .
N3 N 0.69057(17) 0.8513(5) -0.00338(16) 0.0253(14) Uani 1 1 d . . . . .
N4 N 0.67149(18) 1.0979(5) 0.01280(17) 0.0274(15) Uani 1 1 d . . . . .
N5 N 0.4298(2) 0.5344(7) 0.2502(2) 0.0486(19) Uani 1 1 d . . . . .
N6 N 0.4631(2) 0.5095(8) 0.1860(2) 0.060(2) Uani 1 1 d . . . . .
O1 O 0.51703(15) 1.1829(4) 0.05635(16) 0.0492(17) Uani 1 1 d . . . . .
O2 O 0.49800(15) 1.3655(4) 0.02534(15) 0.0398(15) Uani 1 1 d . . . . .
O3 O 0.66366(15) 1.7168(4) 0.07871(15) 0.0383(14) Uani 1 1 d . . . . .
O4 O 0.61288(16) 1.6995(4) 0.02528(15) 0.0417(14) Uani 1 1 d . . . . .
O5 O 0.70988(15) 1.2757(4) 0.13358(14) 0.0334(13) Uani 1 1 d . . . . .
O6 O 0.75396(18) 0.9548(4) 0.09207(16) 0.0494(16) Uani 1 1 d . . . . .
O7 O 0.69213(16) 1.0251(4) 0.10311(15) 0.0421(14) Uani 1 1 d . . . . .
O8 O 0.59438(15) 0.9645(4) 0.04891(14) 0.0336(13) Uani 1 1 d . . . . .
O9 O 0.53387(16) 0.8520(4) 0.04229(14) 0.0418(14) Uani 1 1 d . . . . .
O10 O 0.51532(16) 0.7761(5) 0.21543(15) 0.0463(14) Uani 1 1 d . . . . .
O11 O 0.46792(17) 0.8189(6) 0.16254(17) 0.077(2) Uani 1 1 d . . . . .
O12 O 0.65990(19) 0.8735(7) 0.22946(19) 0.092(2) Uani 1 1 d . . . . .
O13 O 0.63570(17) 0.6945(5) 0.32273(17) 0.0541(16) Uani 1 1 d . . . . .
O14 O 0.60712(17) 0.8371(5) 0.27796(15) 0.0495(15) Uani 1 1 d . . . . .
O15 O 0.48755(19) 0.6162(4) 0.0612(2) 0.089(2) Uani 1 1 d . . . . .
H1W H 0.4904 0.5434 0.0509 0.107 Uiso 1 1 d R U . . .
H2W H 0.5005 0.6834 0.0559 0.107 Uiso 1 1 d R U . . .
C1 C 0.5253(2) 1.2957(7) 0.0480(2) 0.0333(19) Uani 1 1 d . . . . .
C2 C 0.5685(2) 1.3528(6) 0.0660(2) 0.0257(17) Uani 1 1 d . . . . .
C3 C 0.5808(2) 1.4718(6) 0.05318(19) 0.0247(17) Uani 1 1 d . . . . .
H3 H 0.5626 1.5140 0.0327 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6200(2) 1.5277(6) 0.0707(2) 0.0240(17) Uani 1 1 d . . . . .
C5 C 0.6323(2) 1.6579(6) 0.0574(2) 0.0261(18) Uani 1 1 d . . . . .
C6 C 0.6476(2) 1.4635(5) 0.10101(19) 0.0233(17) Uani 1 1 d . . . . .
H6 H 0.6733 1.5024 0.1134 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6370(2) 1.3420(5) 0.1129(2) 0.0255(18) Uani 1 1 d . . . . .
C8 C 0.5973(2) 1.2878(6) 0.0952(2) 0.0279(18) Uani 1 1 d . . . . .
H8 H 0.5900 1.2066 0.1031 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6687(2) 1.2720(6) 0.1437(2) 0.0306(19) Uani 1 1 d . . . . .
H9A H 0.6704 1.3131 0.1687 0.037 Uiso 1 1 calc R U . . .
H9B H 0.6596 1.1831 0.1455 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7419(2) 1.2092(6) 0.1587(2) 0.0257(18) Uani 1 1 d . . . . .
C11 C 0.7553(2) 1.0870(6) 0.1478(2) 0.0251(17) Uani 1 1 d . . . . .
C12 C 0.7326(2) 1.0157(6) 0.1112(2) 0.0290(19) Uani 1 1 d . . . . .
C13 C 0.7912(2) 1.0306(6) 0.1720(2) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.8017 0.9530 0.1645 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8114(2) 1.0865(7) 0.2064(3) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.8343 1.0448 0.2227 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7974(3) 1.2057(8) 0.2166(2) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.8109 1.2447 0.2399 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7631(2) 1.2666(7) 0.1923(2) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.7545 1.3479 0.1988 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5660(2) 0.9131(7) 0.0631(2) 0.0306(18) Uani 1 1 d . . . . .
C18 C 0.5692(2) 0.9124(6) 0.1061(2) 0.0285(18) Uani 1 1 d . . . . .
C19 C 0.5351(2) 0.8793(6) 0.1228(2) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.5080 0.8648 0.1070 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5408(2) 0.8674(6) 0.1629(2) 0.0341(19) Uani 1 1 d . . . . .
C21 C 0.5057(3) 0.8206(8) 0.1808(2) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.5811(2) 0.8921(6) 0.1867(2) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.5850 0.8863 0.2135 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6160(2) 0.9256(6) 0.1701(2) 0.0298(18) Uani 1 1 d . . . . .
C24 C 0.6093(2) 0.9368(6) 0.1302(2) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.6321 0.9613 0.1192 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6600(3) 0.9413(7) 0.1964(2) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.6820 0.9083 0.1838 0.058 Uiso 1 1 calc R U . . .
H25B H 0.6658 1.0319 0.2024 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6930(3) 0.8709(7) 0.2607(2) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.6841(3) 0.8234(6) 0.2949(2) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.6394(3) 0.7802(8) 0.2994(2) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.7186(3) 0.8073(6) 0.3265(2) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.7133 0.7723 0.3493 0.051 Uiso 1 1 calc R U . . .
C30 C 0.7602(3) 0.8407(7) 0.3255(3) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.7824 0.8297 0.3473 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7684(3) 0.8905(7) 0.2919(3) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.7964 0.9135 0.2909 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7352(3) 0.9073(6) 0.2592(3) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.7410 0.9422 0.2365 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4054(3) 1.4240(7) 0.0635(3) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.4154 1.4813 0.0471 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3846(3) 1.4737(8) 0.0910(3) 0.050(2) Uani 1 1 d . . . . .
H34 H 0.3804 1.5623 0.0926 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3704(3) 1.3925(8) 0.1155(3) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.3575 1.4252 0.1347 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3753(2) 1.2587(7) 0.1119(2) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.3964(2) 1.2142(7) 0.0827(2) 0.0288(18) Uani 1 1 d . . . . .
C38 C 0.3610(3) 1.1656(8) 0.1365(2) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.3470 1.1933 0.1556 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3676(3) 1.0380(8) 0.1320(2) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.3584 0.9797 0.1486 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3881(2) 0.9898(7) 0.1029(2) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.4027(2) 1.0780(7) 0.0780(2) 0.0279(18) Uani 1 1 d . . . . .
C42 C 0.3949(3) 0.8583(7) 0.0966(3) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.3852 0.7961 0.1118 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4152(3) 0.8221(8) 0.0689(3) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.4209 0.7351 0.0656 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4279(2) 0.9138(7) 0.0449(2) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.4409 0.8865 0.0250 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6976(2) 0.7292(6) -0.0124(2) 0.0298(19) Uani 1 1 d . . . . .
H45 H 0.6887 0.6624 0.0017 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7180(2) 0.7001(7) -0.0427(2) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.7225 0.6143 -0.0485 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7312(2) 0.7952(7) -0.0635(2) 0.038(2) Uani 1 1 d . . . . .
H47 H 0.7453 0.7753 -0.0833 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7235(2) 0.9245(7) -0.0551(2) 0.0270(18) Uani 1 1 d . . . . .
C49 C 0.7025(2) 0.9475(6) -0.0249(2) 0.0216(17) Uani 1 1 d . . . . .
C50 C 0.7359(2) 1.0297(7) -0.0761(2) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.7507 1.0137 -0.0956 0.049 Uiso 1 1 calc R U . . .
C51 C 0.7266(2) 1.1525(7) -0.0680(2) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.7348 1.2198 -0.0823 0.044 Uiso 1 1 calc R U . . .
C52 C 0.7041(2) 1.1811(6) -0.0380(2) 0.0301(19) Uani 1 1 d . . . . .
C53 C 0.6924(2) 1.0795(6) -0.0160(2) 0.0232(17) Uani 1 1 d . . . . .
C54 C 0.6925(2) 1.3057(7) -0.0288(2) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.6995 1.3758 -0.0427 0.046 Uiso 1 1 calc R U . . .
C55 C 0.6713(3) 1.3259(7) -0.0005(2) 0.040(2) Uani 1 1 d . . . . .
H55 H 0.6636 1.4091 0.0052 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6610(2) 1.2190(6) 0.0205(2) 0.037(2) Uani 1 1 d . . . . .
H56 H 0.6464 1.2330 0.0404 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4138(3) 0.5474(9) 0.2810(3) 0.061(3) Uani 1 1 d . . . . .
H57 H 0.4097 0.6309 0.2893 0.073 Uiso 1 1 calc R U . . .
C58 C 0.4024(3) 0.4455(12) 0.3022(3) 0.080(3) Uani 1 1 d . . . . .
H58 H 0.3911 0.4604 0.3239 0.096 Uiso 1 1 calc R U . . .
C59 C 0.4082(4) 0.3245(13) 0.2905(4) 0.090(4) Uani 1 1 d . . . . .
H59 H 0.4004 0.2552 0.3043 0.108 Uiso 1 1 calc R U . . .
C60 C 0.4255(3) 0.3006(11) 0.2585(4) 0.072(4) Uani 1 1 d . . . . .
C61 C 0.4357(3) 0.4147(10) 0.2383(3) 0.052(2) Uani 1 1 d . . . . .
C62 C 0.4327(5) 0.1780(13) 0.2440(5) 0.114(6) Uani 1 1 d . . . . .
H62 H 0.4257 0.1054 0.2568 0.137 Uiso 1 1 calc R U . . .
C63 C 0.4495(5) 0.1601(14) 0.2121(5) 0.107(6) Uani 1 1 d . . . . .
H63 H 0.4532 0.0772 0.2031 0.128 Uiso 1 1 calc R U . . .
C64 C 0.4616(4) 0.2719(13) 0.1923(4) 0.083(4) Uani 1 1 d . . . . .
C65 C 0.4541(3) 0.3983(10) 0.2048(3) 0.057(3) Uani 1 1 d . . . . .
C66 C 0.4794(4) 0.2642(16) 0.1592(6) 0.126(7) Uani 1 1 d . . . . .
H66 H 0.4836 0.1838 0.1489 0.152 Uiso 1 1 calc R U . . .
C67 C 0.4905(4) 0.3724(17) 0.1423(4) 0.124(7) Uani 1 1 d . . . . .
H67 H 0.5047 0.3658 0.1220 0.149 Uiso 1 1 calc R U . . .
C68 C 0.4806(3) 0.4943(13) 0.1552(3) 0.088(4) Uani 1 1 d . . . . .
H68 H 0.4863 0.5672 0.1418 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O9 2.264(5) 5_675 ?
Cd1 N2 2.294(6) . ?
Cd1 O2 2.341(4) . ?
Cd1 O4 2.358(5) 5_685 ?
Cd1 N1 2.376(6) . ?
Cd1 O1 2.388(5) . ?
Cd2 O7 2.209(5) . ?
Cd2 O3 2.265(4) 1_545 ?
Cd2 O8 2.282(5) . ?
Cd2 N3 2.314(6) . ?
Cd2 N4 2.364(5) . ?
Cd3 O14 2.222(5) 2_655 ?
Cd3 O10 2.327(5) . ?
Cd3 N5 2.325(7) . ?
Cd3 O11 2.364(5) . ?
Cd3 N6 2.365(8) . ?
Cd3 O13 2.604(5) 2_655 ?
N1 C33 1.340(8) . ?
N1 C37 1.352(8) . ?
N2 C44 1.340(7) . ?
N2 C41 1.345(9) . ?
N3 C45 1.333(7) . ?
N3 C49 1.354(7) . ?
N4 C56 1.341(7) . ?
N4 C53 1.343(9) . ?
N5 C57 1.305(11) . ?
N5 C61 1.333(10) . ?
N6 C68 1.332(12) . ?
N6 C65 1.388(11) . ?
O1 C1 1.246(7) . ?
O2 C1 1.269(8) . ?
O3 C5 1.265(7) . ?
O3 Cd2 2.265(4) 1_565 ?
O4 C5 1.242(8) . ?
O4 Cd1 2.358(5) 5_685 ?
O5 C10 1.378(7) . ?
O5 C9 1.431(8) . ?
O6 C12 1.230(8) . ?
O7 C12 1.258(8) . ?
O8 C17 1.242(8) . ?
O9 C17 1.286(7) . ?
O9 Cd1 2.264(5) 5_675 ?
O10 C21 1.276(8) . ?
O11 C21 1.233(8) . ?
O12 C26 1.346(9) . ?
O12 C25 1.362(8) . ?
O13 C28 1.234(8) . ?
O13 Cd3 2.604(5) 2_655 ?
O14 C28 1.277(8) . ?
O14 Cd3 2.222(5) 2_655 ?
O15 H1W 0.8501 . ?
O15 H2W 0.8498 . ?
C1 C2 1.502(9) . ?
C2 C8 1.391(8) . ?
C2 C3 1.397(8) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.394(8) . ?
C4 C5 1.505(8) . ?
C6 C7 1.390(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(8) . ?
C7 C9 1.496(8) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C16 1.363(9) . ?
C10 C11 1.413(8) . ?
C11 C13 1.393(9) . ?
C11 C12 1.525(9) . ?
C13 C14 1.371(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.497(10) . ?
C18 C24 1.390(9) . ?
C18 C19 1.386(9) . ?
C19 C20 1.388(9) . ?
C19 H19 0.9300 . ?
C20 C22 1.395(9) . ?
C20 C21 1.479(10) . ?
C22 C23 1.405(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(9) . ?
C23 C25 1.505(9) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.386(10) . ?
C26 C32 1.407(10) . ?
C27 C29 1.392(9) . ?
C27 C28 1.529(10) . ?
C28 Cd3 2.737(8) 2_655 ?
C29 C30 1.374(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.389(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.351(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(9) . ?
C35 H35 0.9300 . ?
C36 C38 1.435(10) . ?
C36 C37 1.422(10) . ?
C37 C41 1.438(9) . ?
C38 C39 1.351(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.423(11) . ?
C39 H39 0.9300 . ?
C40 C42 1.403(9) . ?
C40 C41 1.414(10) . ?
C42 C43 1.340(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.399(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.349(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.404(8) . ?
C47 H47 0.9300 . ?
C48 C50 1.419(9) . ?
C48 C49 1.397(9) . ?
C49 C53 1.452(8) . ?
C50 C51 1.349(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.432(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.403(9) . ?
C52 C54 1.398(9) . ?
C54 C55 1.336(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.410(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.385(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.343(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.378(15) . ?
C59 H59 0.9300 . ?
C60 C62 1.407(15) . ?
C60 C61 1.453(13) . ?
C61 C65 1.436(13) . ?
C62 C63 1.359(18) . ?
C62 H62 0.9300 . ?
C63 C64 1.444(17) . ?
C63 H63 0.9300 . ?
C64 C66 1.405(18) . ?
C64 C65 1.417(13) . ?
C66 C67 1.350(18) . ?
C66 H66 0.9300 . ?
C67 C68 1.400(14) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?

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
O9 Cd1 N2 120.39(19) 5_675 . ?
O9 Cd1 O2 90.61(18) 5_675 . ?
N2 Cd1 O2 138.09(18) . . ?
O9 Cd1 O4 85.31(18) 5_675 5_685 ?
N2 Cd1 O4 107.76(18) . 5_685 ?
O2 Cd1 O4 101.81(16) . 5_685 ?
O9 Cd1 N1 160.82(18) 5_675 . ?
N2 Cd1 N1 70.8(2) . . ?
O2 Cd1 N1 88.74(19) . . ?
O4 Cd1 N1 76.08(18) 5_685 . ?
O9 Cd1 O1 98.29(19) 5_675 . ?
N2 Cd1 O1 90.26(18) . . ?
O2 Cd1 O1 55.45(15) . . ?
O4 Cd1 O1 156.80(15) 5_685 . ?
N1 Cd1 O1 97.09(19) . . ?
O7 Cd2 O3 97.94(18) . 1_545 ?
O7 Cd2 O8 95.76(18) . . ?
O3 Cd2 O8 96.50(17) 1_545 . ?
O7 Cd2 N3 133.38(19) . . ?
O3 Cd2 N3 99.04(18) 1_545 . ?
O8 Cd2 N3 124.76(18) . . ?
O7 Cd2 N4 88.65(19) . . ?
O3 Cd2 N4 169.8(2) 1_545 . ?
O8 Cd2 N4 90.53(18) . . ?
N3 Cd2 N4 70.84(19) . . ?
O14 Cd3 O10 123.01(18) 2_655 . ?
O14 Cd3 N5 97.3(2) 2_655 . ?
O10 Cd3 N5 122.2(2) . . ?
O14 Cd3 O11 99.8(2) 2_655 . ?
O10 Cd3 O11 55.14(17) . . ?
N5 Cd3 O11 159.7(3) . . ?
O14 Cd3 N6 146.8(2) 2_655 . ?
O10 Cd3 N6 88.3(2) . . ?
N5 Cd3 N6 70.6(3) . . ?
O11 Cd3 N6 89.1(3) . . ?
O14 Cd3 O13 53.69(17) 2_655 2_655 ?
O10 Cd3 O13 150.39(18) . 2_655 ?
N5 Cd3 O13 86.0(2) . 2_655 ?
O11 Cd3 O13 95.33(18) . 2_655 ?
N6 Cd3 O13 93.8(2) . 2_655 ?
C33 N1 C37 118.3(7) . . ?
C33 N1 Cd1 126.8(5) . . ?
C37 N1 Cd1 114.9(4) . . ?
C44 N2 C41 118.0(7) . . ?
C44 N2 Cd1 123.7(6) . . ?
C41 N2 Cd1 118.1(5) . . ?
C45 N3 C49 118.8(6) . . ?
C45 N3 Cd2 124.3(5) . . ?
C49 N3 Cd2 116.7(4) . . ?
C56 N4 C53 118.2(6) . . ?
C56 N4 Cd2 125.8(5) . . ?
C53 N4 Cd2 115.5(4) . . ?
C57 N5 C61 117.7(8) . . ?
C57 N5 Cd3 124.1(7) . . ?
C61 N5 Cd3 118.1(6) . . ?
C68 N6 C65 117.2(10) . . ?
C68 N6 Cd3 127.4(9) . . ?
C65 N6 Cd3 115.4(6) . . ?
C1 O1 Cd1 90.5(4) . . ?
C1 O2 Cd1 92.0(4) . . ?
C5 O3 Cd2 104.6(4) . 1_565 ?
C5 O4 Cd1 150.7(5) . 5_685 ?
C10 O5 C9 114.4(5) . . ?
C12 O7 Cd2 110.4(5) . . ?
C17 O8 Cd2 133.1(4) . . ?
C17 O9 Cd1 106.5(5) . 5_675 ?
C21 O10 Cd3 92.7(5) . . ?
C21 O11 Cd3 92.1(5) . . ?
C26 O12 C25 124.4(7) . . ?
C28 O13 Cd3 82.7(5) . 2_655 ?
C28 O14 Cd3 99.3(5) . 2_655 ?
H1W O15 H2W 121.7 . . ?
O1 C1 O2 122.0(6) . . ?
O1 C1 C2 119.3(7) . . ?
O2 C1 C2 118.6(6) . . ?
C8 C2 C3 118.7(6) . . ?
C8 C2 C1 121.0(6) . . ?
C3 C2 C1 120.3(6) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C6 C4 C3 119.6(6) . . ?
C6 C4 C5 120.1(6) . . ?
C3 C4 C5 120.2(6) . . ?
O4 C5 O3 123.0(6) . . ?
O4 C5 C4 118.8(6) . . ?
O3 C5 C4 118.1(6) . . ?
C7 C6 C4 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 118.8(6) . . ?
C6 C7 C9 119.2(6) . . ?
C8 C7 C9 121.9(6) . . ?
C2 C8 C7 121.4(6) . . ?
C2 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
O5 C9 C7 108.2(6) . . ?
O5 C9 H9A 110.0 . . ?
C7 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C7 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C16 C10 O5 119.7(6) . . ?
C16 C10 C11 120.3(6) . . ?
O5 C10 C11 119.7(6) . . ?
C13 C11 C10 117.6(6) . . ?
C13 C11 C12 119.1(6) . . ?
C10 C11 C12 123.3(6) . . ?
O6 C12 O7 125.1(7) . . ?
O6 C12 C11 119.8(7) . . ?
O7 C12 C11 115.2(7) . . ?
C14 C13 C11 121.8(7) . . ?
C14 C13 H13 119.1 . . ?
C11 C13 H13 119.1 . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C10 C16 C15 120.9(7) . . ?
C10 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O8 C17 O9 122.4(7) . . ?
O8 C17 C18 121.0(6) . . ?
O9 C17 C18 116.5(7) . . ?
C24 C18 C19 118.7(7) . . ?
C24 C18 C17 118.1(7) . . ?
C19 C18 C17 123.1(6) . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C22 119.6(7) . . ?
C19 C20 C21 121.5(7) . . ?
C22 C20 C21 118.8(7) . . ?
O11 C21 O10 119.8(8) . . ?
O11 C21 C20 121.3(8) . . ?
O10 C21 C20 118.9(7) . . ?
C20 C22 C23 120.0(7) . . ?
C20 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 118.8(7) . . ?
C24 C23 C25 122.3(7) . . ?
C22 C23 C25 118.8(7) . . ?
C18 C24 C23 121.8(7) . . ?
C18 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
O12 C25 C23 107.2(6) . . ?
O12 C25 H25A 110.3 . . ?
C23 C25 H25A 110.3 . . ?
O12 C25 H25B 110.3 . . ?
C23 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
O12 C26 C27 116.7(8) . . ?
O12 C26 C32 122.9(8) . . ?
C27 C26 C32 120.4(8) . . ?
C26 C27 C29 117.7(8) . . ?
C26 C27 C28 124.2(7) . . ?
C29 C27 C28 118.0(7) . . ?
O13 C28 O14 123.0(8) . . ?
O13 C28 C27 120.3(7) . . ?
O14 C28 C27 116.7(7) . . ?
O13 C28 Cd3 70.7(5) . 2_655 ?
O14 C28 Cd3 53.2(4) . 2_655 ?
C27 C28 Cd3 165.4(5) . 2_655 ?
C30 C29 C27 122.8(8) . . ?
C30 C29 H29 118.6 . . ?
C27 C29 H29 118.6 . . ?
C29 C30 C31 118.9(8) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 120.8(9) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C26 119.3(9) . . ?
C31 C32 H32 120.3 . . ?
C26 C32 H32 120.3 . . ?
N1 C33 C34 122.9(8) . . ?
N1 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.8(9) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C38 123.5(8) . . ?
C35 C36 C37 117.7(8) . . ?
C38 C36 C37 118.8(7) . . ?
N1 C37 C41 118.2(7) . . ?
N1 C37 C36 121.7(6) . . ?
C41 C37 C36 120.1(7) . . ?
C39 C38 C36 120.6(8) . . ?
C39 C38 H38 119.7 . . ?
C36 C38 H38 119.7 . . ?
C38 C39 C40 122.2(8) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C42 C40 C41 116.5(8) . . ?
C42 C40 C39 124.3(8) . . ?
C41 C40 C39 119.2(7) . . ?
N2 C41 C40 123.0(7) . . ?
N2 C41 C37 117.8(7) . . ?
C40 C41 C37 119.1(7) . . ?
C43 C42 C40 120.1(8) . . ?
C43 C42 H42 119.9 . . ?
C40 C42 H42 119.9 . . ?
C42 C43 C44 120.3(8) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
N2 C44 C43 122.0(8) . . ?
N2 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
N3 C45 C46 121.0(7) . . ?
N3 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.3(7) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C50 122.6(7) . . ?
C47 C48 C49 117.3(7) . . ?
C50 C48 C49 120.1(6) . . ?
N3 C49 C48 122.7(6) . . ?
N3 C49 C53 118.0(6) . . ?
C48 C49 C53 119.3(6) . . ?
C51 C50 C48 120.9(7) . . ?
C51 C50 H50 119.6 . . ?
C48 C50 H50 119.6 . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C54 116.6(7) . . ?
C53 C52 C51 119.3(6) . . ?
C54 C52 C51 124.1(7) . . ?
N4 C53 C52 123.1(6) . . ?
N4 C53 C49 117.7(6) . . ?
C52 C53 C49 119.2(7) . . ?
C55 C54 C52 121.2(7) . . ?
C55 C54 H54 119.4 . . ?
C52 C54 H54 119.4 . . ?
C54 C55 C56 118.9(7) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N4 C56 C55 121.9(7) . . ?
N4 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
N5 C57 C58 124.5(10) . . ?
N5 C57 H57 117.8 . . ?
C58 C57 H57 117.8 . . ?
C59 C58 C57 118.4(12) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C58 C59 C60 121.6(13) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C62 126.0(14) . . ?
C59 C60 C61 115.3(11) . . ?
C62 C60 C61 118.7(14) . . ?
N5 C61 C65 118.5(9) . . ?
N5 C61 C60 122.6(10) . . ?
C65 C61 C60 118.9(11) . . ?
C63 C62 C60 123.4(17) . . ?
C63 C62 H62 118.3 . . ?
C60 C62 H62 118.3 . . ?
C62 C63 C64 118.9(15) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C66 C64 C65 115.8(14) . . ?
C66 C64 C63 123.5(15) . . ?
C65 C64 C63 120.6(14) . . ?
N6 C65 C64 123.4(11) . . ?
N6 C65 C61 117.2(9) . . ?
C64 C65 C61 119.4(12) . . ?
C64 C66 C67 120.7(16) . . ?
C64 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 120.3(16) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
N6 C68 C67 122.3(13) . . ?
N6 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?

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
Cd1 O1 C1 O2 2.1(8) . . . . ?
Cd1 O1 C1 C2 -179.7(6) . . . . ?
Cd1 O2 C1 O1 -2.2(8) . . . . ?
Cd1 O2 C1 C2 179.6(6) . . . . ?
O1 C1 C2 C8 -7.6(11) . . . . ?
O2 C1 C2 C8 170.7(7) . . . . ?
O1 C1 C2 C3 171.2(7) . . . . ?
O2 C1 C2 C3 -10.5(11) . . . . ?
C8 C2 C3 C4 -3.6(10) . . . . ?
C1 C2 C3 C4 177.6(6) . . . . ?
C2 C3 C4 C6 0.9(10) . . . . ?
C2 C3 C4 C5 -178.0(6) . . . . ?
Cd1 O4 C5 O3 -102.8(10) 5_685 . . . ?
Cd1 O4 C5 C4 81.2(10) 5_685 . . . ?
Cd2 O3 C5 O4 10.0(9) 1_565 . . . ?
Cd2 O3 C5 C4 -174.0(5) 1_565 . . . ?
C6 C4 C5 O4 163.4(7) . . . . ?
C3 C4 C5 O4 -17.7(10) . . . . ?
C6 C4 C5 O3 -12.7(10) . . . . ?
C3 C4 C5 O3 166.2(7) . . . . ?
C3 C4 C6 C7 2.5(11) . . . . ?
C5 C4 C6 C7 -178.6(6) . . . . ?
C4 C6 C7 C8 -3.0(10) . . . . ?
C4 C6 C7 C9 175.8(7) . . . . ?
C3 C2 C8 C7 3.1(11) . . . . ?
C1 C2 C8 C7 -178.1(7) . . . . ?
C6 C7 C8 C2 0.1(11) . . . . ?
C9 C7 C8 C2 -178.6(7) . . . . ?
C10 O5 C9 C7 -177.1(5) . . . . ?
C6 C7 C9 O5 -48.6(8) . . . . ?
C8 C7 C9 O5 130.1(7) . . . . ?
C9 O5 C10 C16 -82.5(8) . . . . ?
C9 O5 C10 C11 103.5(7) . . . . ?
C16 C10 C11 C13 -1.7(11) . . . . ?
O5 C10 C11 C13 172.3(6) . . . . ?
C16 C10 C11 C12 178.8(7) . . . . ?
O5 C10 C11 C12 -7.3(10) . . . . ?
Cd2 O7 C12 O6 1.3(9) . . . . ?
Cd2 O7 C12 C11 -178.6(4) . . . . ?
C13 C11 C12 O6 -37.9(10) . . . . ?
C10 C11 C12 O6 141.7(7) . . . . ?
C13 C11 C12 O7 142.1(7) . . . . ?
C10 C11 C12 O7 -38.4(10) . . . . ?
C10 C11 C13 C14 4.2(11) . . . . ?
C12 C11 C13 C14 -176.2(7) . . . . ?
C11 C13 C14 C15 -3.6(13) . . . . ?
C13 C14 C15 C16 0.3(13) . . . . ?
O5 C10 C16 C15 -175.4(7) . . . . ?
C11 C10 C16 C15 -1.5(12) . . . . ?
C14 C15 C16 C10 2.2(13) . . . . ?
Cd2 O8 C17 O9 -107.0(7) . . . . ?
Cd2 O8 C17 C18 69.0(9) . . . . ?
Cd1 O9 C17 O8 18.9(8) 5_675 . . . ?
Cd1 O9 C17 C18 -157.2(5) 5_675 . . . ?
O8 C17 C18 C24 -17.7(10) . . . . ?
O9 C17 C18 C24 158.5(6) . . . . ?
O8 C17 C18 C19 167.2(7) . . . . ?
O9 C17 C18 C19 -16.5(10) . . . . ?
C24 C18 C19 C20 -1.6(11) . . . . ?
C17 C18 C19 C20 173.5(6) . . . . ?
C18 C19 C20 C22 1.5(11) . . . . ?
C18 C19 C20 C21 -174.3(7) . . . . ?
Cd3 O11 C21 O10 -4.5(9) . . . . ?
Cd3 O11 C21 C20 172.4(7) . . . . ?
Cd3 O10 C21 O11 4.6(9) . . . . ?
Cd3 O10 C21 C20 -172.4(6) . . . . ?
C19 C20 C21 O11 -17.0(13) . . . . ?
C22 C20 C21 O11 167.2(8) . . . . ?
C19 C20 C21 O10 159.9(7) . . . . ?
C22 C20 C21 O10 -15.9(11) . . . . ?
C19 C20 C22 C23 -1.5(11) . . . . ?
C21 C20 C22 C23 174.4(7) . . . . ?
C20 C22 C23 C24 1.7(11) . . . . ?
C20 C22 C23 C25 -175.2(6) . . . . ?
C19 C18 C24 C23 1.7(10) . . . . ?
C17 C18 C24 C23 -173.6(6) . . . . ?
C22 C23 C24 C18 -1.8(11) . . . . ?
C25 C23 C24 C18 175.0(6) . . . . ?
C26 O12 C25 C23 -176.1(8) . . . . ?
C24 C23 C25 O12 -154.5(7) . . . . ?
C22 C23 C25 O12 22.3(10) . . . . ?
C25 O12 C26 C27 165.1(8) . . . . ?
C25 O12 C26 C32 -18.3(14) . . . . ?
O12 C26 C27 C29 173.5(7) . . . . ?
C32 C26 C27 C29 -3.2(11) . . . . ?
O12 C26 C27 C28 -2.7(12) . . . . ?
C32 C26 C27 C28 -179.4(7) . . . . ?
Cd3 O13 C28 O14 10.6(7) 2_655 . . . ?
Cd3 O13 C28 C27 -169.5(7) 2_655 . . . ?
Cd3 O14 C28 O13 -12.5(9) 2_655 . . . ?
Cd3 O14 C28 C27 167.6(5) 2_655 . . . ?
C26 C27 C28 O13 150.1(8) . . . . ?
C29 C27 C28 O13 -26.1(10) . . . . ?
C26 C27 C28 O14 -30.0(11) . . . . ?
C29 C27 C28 O14 153.8(7) . . . . ?
C26 C27 C28 Cd3 13(3) . . . 2_655 ?
C29 C27 C28 Cd3 -162.9(18) . . . 2_655 ?
C26 C27 C29 C30 2.5(11) . . . . ?
C28 C27 C29 C30 178.9(7) . . . . ?
C27 C29 C30 C31 -0.9(12) . . . . ?
C29 C30 C31 C32 0.0(12) . . . . ?
C30 C31 C32 C26 -0.8(12) . . . . ?
O12 C26 C32 C31 -174.1(7) . . . . ?
C27 C26 C32 C31 2.4(12) . . . . ?
C37 N1 C33 C34 1.4(11) . . . . ?
Cd1 N1 C33 C34 -179.5(6) . . . . ?
N1 C33 C34 C35 1.1(13) . . . . ?
C33 C34 C35 C36 -2.7(13) . . . . ?
C34 C35 C36 C38 -179.6(8) . . . . ?
C34 C35 C36 C37 1.8(12) . . . . ?
C33 N1 C37 C41 179.2(6) . . . . ?
Cd1 N1 C37 C41 -0.1(8) . . . . ?
C33 N1 C37 C36 -2.3(10) . . . . ?
Cd1 N1 C37 C36 178.5(5) . . . . ?
C35 C36 C37 N1 0.7(11) . . . . ?
C38 C36 C37 N1 -178.0(6) . . . . ?
C35 C36 C37 C41 179.2(6) . . . . ?
C38 C36 C37 C41 0.6(11) . . . . ?
C35 C36 C38 C39 -178.4(7) . . . . ?
C37 C36 C38 C39 0.2(12) . . . . ?
C36 C38 C39 C40 -1.0(12) . . . . ?
C38 C39 C40 C42 -178.6(7) . . . . ?
C38 C39 C40 C41 1.0(12) . . . . ?
C44 N2 C41 C40 -0.7(10) . . . . ?
Cd1 N2 C41 C40 -176.5(5) . . . . ?
C44 N2 C41 C37 -179.8(6) . . . . ?
Cd1 N2 C41 C37 4.4(8) . . . . ?
C42 C40 C41 N2 0.3(10) . . . . ?
C39 C40 C41 N2 -179.3(7) . . . . ?
C42 C40 C41 C37 179.4(6) . . . . ?
C39 C40 C41 C37 -0.2(10) . . . . ?
N1 C37 C41 N2 -2.8(9) . . . . ?
C36 C37 C41 N2 178.6(6) . . . . ?
N1 C37 C41 C40 178.0(6) . . . . ?
C36 C37 C41 C40 -0.6(10) . . . . ?
C41 C40 C42 C43 1.6(11) . . . . ?
C39 C40 C42 C43 -178.8(8) . . . . ?
C40 C42 C43 C44 -3.2(13) . . . . ?
C41 N2 C44 C43 -0.9(10) . . . . ?
Cd1 N2 C44 C43 174.6(5) . . . . ?
C42 C43 C44 N2 2.9(12) . . . . ?
C49 N3 C45 C46 1.9(10) . . . . ?
Cd2 N3 C45 C46 -172.6(5) . . . . ?
N3 C45 C46 C47 0.1(11) . . . . ?
C45 C46 C47 C48 -1.4(11) . . . . ?
C46 C47 C48 C50 -179.2(7) . . . . ?
C46 C47 C48 C49 0.5(10) . . . . ?
C45 N3 C49 C48 -2.8(10) . . . . ?
Cd2 N3 C49 C48 172.1(5) . . . . ?
C45 N3 C49 C53 176.6(6) . . . . ?
Cd2 N3 C49 C53 -8.5(7) . . . . ?
C47 C48 C49 N3 1.5(10) . . . . ?
C50 C48 C49 N3 -178.7(6) . . . . ?
C47 C48 C49 C53 -177.9(6) . . . . ?
C50 C48 C49 C53 1.9(10) . . . . ?
C47 C48 C50 C51 177.7(7) . . . . ?
C49 C48 C50 C51 -2.1(11) . . . . ?
C48 C50 C51 C52 0.5(11) . . . . ?
C50 C51 C52 C53 1.3(11) . . . . ?
C50 C51 C52 C54 -178.3(7) . . . . ?
C56 N4 C53 C52 0.8(10) . . . . ?
Cd2 N4 C53 C52 -171.9(5) . . . . ?
C56 N4 C53 C49 -178.2(6) . . . . ?
Cd2 N4 C53 C49 9.1(8) . . . . ?
C54 C52 C53 N4 -0.7(10) . . . . ?
C51 C52 C53 N4 179.7(7) . . . . ?
C54 C52 C53 C49 178.2(6) . . . . ?
C51 C52 C53 C49 -1.4(10) . . . . ?
N3 C49 C53 N4 -0.6(9) . . . . ?
C48 C49 C53 N4 178.8(6) . . . . ?
N3 C49 C53 C52 -179.6(6) . . . . ?
C48 C49 C53 C52 -0.2(9) . . . . ?
C53 C52 C54 C55 0.1(11) . . . . ?
C51 C52 C54 C55 179.7(8) . . . . ?
C52 C54 C55 C56 0.4(12) . . . . ?
C53 N4 C56 C55 -0.2(10) . . . . ?
Cd2 N4 C56 C55 171.7(5) . . . . ?
C54 C55 C56 N4 -0.4(11) . . . . ?
C61 N5 C57 C58 0.0(14) . . . . ?
Cd3 N5 C57 C58 176.4(7) . . . . ?
N5 C57 C58 C59 0.1(15) . . . . ?
C57 C58 C59 C60 0.7(16) . . . . ?
C58 C59 C60 C62 -179.9(10) . . . . ?
C58 C59 C60 C61 -1.5(16) . . . . ?
C57 N5 C61 C65 -178.8(8) . . . . ?
Cd3 N5 C61 C65 4.5(10) . . . . ?
C57 N5 C61 C60 -0.8(12) . . . . ?
Cd3 N5 C61 C60 -177.5(6) . . . . ?
C59 C60 C61 N5 1.6(13) . . . . ?
C62 C60 C61 N5 -179.9(9) . . . . ?
C59 C60 C61 C65 179.5(9) . . . . ?
C62 C60 C61 C65 -1.9(13) . . . . ?
C59 C60 C62 C63 179.4(14) . . . . ?
C61 C60 C62 C63 1.0(19) . . . . ?
C60 C62 C63 C64 1(2) . . . . ?
C62 C63 C64 C66 179.8(13) . . . . ?
C62 C63 C64 C65 -3.2(19) . . . . ?
C68 N6 C65 C64 -1.3(12) . . . . ?
Cd3 N6 C65 C64 178.4(6) . . . . ?
C68 N6 C65 C61 179.4(8) . . . . ?
Cd3 N6 C65 C61 -0.9(9) . . . . ?
C66 C64 C65 N6 0.3(14) . . . . ?
C63 C64 C65 N6 -177.0(9) . . . . ?
C66 C64 C65 C61 179.6(9) . . . . ?
C63 C64 C65 C61 2.3(14) . . . . ?
N5 C61 C65 N6 -2.4(11) . . . . ?
C60 C61 C65 N6 179.6(7) . . . . ?
N5 C61 C65 C64 178.3(7) . . . . ?
C60 C61 C65 C64 0.3(12) . . . . ?
C65 C64 C66 C67 3.5(18) . . . . ?
C63 C64 C66 C67 -179.3(12) . . . . ?
C64 C66 C67 C68 -6(2) . . . . ?
C65 N6 C68 C67 -1.4(14) . . . . ?
Cd3 N6 C68 C67 179.0(7) . . . . ?
C66 C67 C68 N6 5.3(18) . . . . ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.135


# start Validation Reply Form
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 27 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Resid. Density on Cd2 1.53 eA-3
RESPONSE: A residual peak around the heavy atom is common.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_330-8Cd
_database_code_depnum_ccdc_archive 'CCDC 1846593'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H50 Cd3 N6 O20'
_chemical_formula_weight         1512.26

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                   17.0207(6)
_cell_length_b                   21.6104(6)
_cell_length_c                   17.5387(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.884(3)
_cell_angle_gamma                90
_cell_volume                     6443.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12645
_cell_measurement_theta_min      3.255
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   0.751
_exptl_transmission_factor_max   0.784
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.057
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12645
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5705
_reflns_number_gt                3464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²] 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         5705
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.38502(3) 0.2500 0.0360(2) Uani 1 2 d S T P . .
Cd2 Cd 0.28525(3) 0.28650(2) 0.21782(3) 0.03782(19) Uani 1 1 d . . . . .
N1 N 0.5685(4) 0.4768(3) 0.2136(4) 0.0526(18) Uani 1 1 d . . . . .
N2 N 0.3450(3) 0.2131(3) 0.1439(3) 0.0441(16) Uani 1 1 d . . . . .
N3 N 0.1931(4) 0.2467(3) 0.1242(4) 0.0503(17) Uani 1 1 d . . . . .
O1 O 0.3708(3) 0.3683(2) 0.1833(3) 0.0481(13) Uani 1 1 d . . . . .
O2 O 0.2445(3) 0.3831(2) 0.1550(3) 0.0569(15) Uani 1 1 d . . . . .
O3 O 0.3900(4) 0.6080(2) -0.0249(3) 0.086(2) Uani 1 1 d . . . . .
O4 O 0.3912(3) 0.7321(2) -0.1940(3) 0.0482(13) Uani 1 1 d . . . . .
O5 O 0.4615(3) 0.6548(2) -0.1435(3) 0.0469(13) Uani 1 1 d . . . . .
O6 O 0.2866(3) 0.8138(2) 0.1768(3) 0.0603(16) Uani 1 1 d . . . . .
O7 O 0.2784(3) 0.7144(3) 0.1991(3) 0.0615(16) Uani 1 1 d . . . . .
O8 O 0.1608(6) 0.6123(4) 0.1806(6) 0.188(5) Uani 1 1 d . . . . .
H1W H 0.2089 0.6414 0.1852 0.225 Uiso 1 1 d R U . . .
H2W H 0.1573 0.5834 0.2032 0.225 Uiso 1 1 d R U . . .
O9 O 0.3520(10) 0.9325(6) 0.1384(9) 0.327(9) Uani 1 1 d . . . . .
H3W H 0.3327 0.8976 0.1497 0.393 Uiso 1 1 d R U . . .
H4W H 0.3731 0.9394 0.0963 0.393 Uiso 1 1 d R U . . .
O10 O 0.4073(10) 0.9395(11) 0.3345(15) 0.54(2) Uani 1 1 d . . . . .
H5W H 0.3890 0.9129 0.3025 0.648 Uiso 1 1 d R U . . .
H6W H 0.4227 0.9570 0.3041 0.648 Uiso 1 1 d R U . . .
C1 C 0.3155(5) 0.4005(3) 0.1516(4) 0.0418(19) Uani 1 1 d . . . . .
C2 C 0.3334(4) 0.4563(3) 0.1079(4) 0.0403(18) Uani 1 1 d . . . . .
C3 C 0.4115(5) 0.4722(4) 0.0943(4) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.4526 0.4471 0.1126 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4272(6) 0.5250(4) 0.0539(5) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.4790 0.5371 0.0482 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3678(6) 0.5591(3) 0.0226(5) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.2930(5) 0.5441(4) 0.0330(5) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.2527 0.5679 0.0106 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2749(5) 0.4933(4) 0.0768(5) 0.064(3) Uani 1 1 d . . . . .
H7 H 0.2226 0.4842 0.0853 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3756(4) 0.6685(3) -0.0058(4) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.3842(4) 0.7130(3) -0.0611(4) 0.0319(16) Uani 1 1 d . . . . .
C10 C 0.4138(4) 0.6986(3) -0.1396(4) 0.0354(17) Uani 1 1 d . . . . .
C11 C 0.3680(4) 0.7739(3) -0.0425(4) 0.0433(19) Uani 1 1 d . . . . .
H11 H 0.3744 0.8051 -0.0781 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3424(4) 0.7884(3) 0.0289(4) 0.0444(19) Uani 1 1 d . . . . .
H12 H 0.3317 0.8294 0.0404 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3325(4) 0.7442(3) 0.0827(4) 0.0368(17) Uani 1 1 d . . . . .
C14 C 0.2983(4) 0.7583(4) 0.1587(4) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.3492(4) 0.6833(3) 0.0651(4) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.3426 0.6523 0.1011 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5415(6) 0.5316(4) 0.2354(5) 0.074(3) Uani 1 1 d . . . . .
C17 C 0.5860(10) 0.5848(5) 0.2321(7) 0.110(5) Uani 1 1 d . . . . .
H17 H 0.5671 0.6224 0.2493 0.133 Uiso 1 1 calc R U . . .
C18 C 0.6564(11) 0.5807(6) 0.2034(8) 0.129(6) Uani 1 1 d . . . . .
H18 H 0.6852 0.6168 0.1980 0.155 Uiso 1 1 calc R U . . .
C19 C 0.6891(8) 0.5259(7) 0.1813(7) 0.116(5) Uani 1 1 d . . . . .
H19 H 0.7398 0.5233 0.1642 0.139 Uiso 1 1 calc R U . . .
C20 C 0.6400(6) 0.4744(4) 0.1866(5) 0.071(3) Uani 1 1 d . . . . .
H20 H 0.6584 0.4363 0.1705 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4200(4) 0.1965(4) 0.1564(5) 0.061(2) Uani 1 1 d . . . . .
H21 H 0.4501 0.2163 0.1948 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4540(5) 0.1515(5) 0.1151(6) 0.084(3) Uani 1 1 d . . . . .
H22 H 0.5066 0.1409 0.1243 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4086(7) 0.1225(5) 0.0598(7) 0.113(5) Uani 1 1 d . . . . .
H23 H 0.4300 0.0909 0.0314 0.136 Uiso 1 1 calc R U . . .
C24 C 0.3332(5) 0.1391(4) 0.0461(6) 0.079(3) Uani 1 1 d . . . . .
H24 H 0.3030 0.1197 0.0073 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3003(4) 0.1846(4) 0.0891(4) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.2177(4) 0.2024(3) 0.0786(4) 0.0408(18) Uani 1 1 d . . . . .
C27 C 0.1650(5) 0.1764(4) 0.0242(5) 0.064(3) Uani 1 1 d . . . . .
H27 H 0.1819 0.1459 -0.0085 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0885(6) 0.1957(5) 0.0188(6) 0.083(3) Uani 1 1 d . . . . .
H28 H 0.0535 0.1782 -0.0175 0.100 Uiso 1 1 calc R U . . .
C29 C 0.0633(5) 0.2408(5) 0.0666(6) 0.086(3) Uani 1 1 d . . . . .
H29 H 0.0115 0.2546 0.0641 0.103 Uiso 1 1 calc R U . . .
C30 C 0.1185(6) 0.2647(5) 0.1185(6) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.1025 0.2953 0.1516 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.187(4) 5_665 ?
Cd1 O5 2.187(4) 6_566 ?
Cd1 N1 2.404(6) 2_655 ?
Cd1 N1 2.404(6) . ?
Cd1 O1 2.466(5) . ?
Cd1 O1 2.466(5) 2_655 ?
Cd2 N2 2.316(6) . ?
Cd2 O6 2.344(5) 4_545 ?
Cd2 O4 2.350(5) 6_566 ?
Cd2 N3 2.374(6) . ?
Cd2 O1 2.387(5) . ?
Cd2 O7 2.426(5) 4_545 ?
Cd2 O2 2.444(5) . ?
N1 C20 1.328(10) . ?
N1 C16 1.332(10) . ?
N2 C21 1.333(9) . ?
N2 C25 1.345(9) . ?
N3 C30 1.327(10) . ?
N3 C26 1.329(9) . ?
O1 C1 1.275(8) . ?
O2 C1 1.269(8) . ?
O3 C8 1.375(8) . ?
O3 C5 1.409(8) . ?
O4 C10 1.244(8) . ?
O4 Cd2 2.350(5) 6_565 ?
O5 C10 1.252(8) . ?
O5 Cd1 2.187(4) 5_665 ?
O6 C14 1.259(9) . ?
O6 Cd2 2.344(5) 4 ?
O7 C14 1.243(9) . ?
O7 Cd2 2.426(5) 4 ?
O8 H1W 1.0336 . ?
O8 H2W 0.7434 . ?
O9 H3W 0.8501 . ?
O9 H4W 0.8500 . ?
O10 H5W 0.8500 . ?
O10 H6W 0.7141 . ?
C1 C2 1.470(9) . ?
C2 C7 1.368(10) . ?
C2 C3 1.405(10) . ?
C3 C4 1.375(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.335(11) . ?
C6 C7 1.383(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.378(9) . ?
C8 C15 1.382(9) . ?
C9 C11 1.387(9) . ?
C9 C10 1.522(9) . ?
C11 C12 1.382(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(9) . ?
C12 H12 0.9300 . ?
C13 C15 1.385(9) . ?
C13 C14 1.512(9) . ?
C14 Cd2 2.720(7) 4 ?
C15 H15 0.9300 . ?
C16 C17 1.380(12) . ?
C16 C16 1.527(19) 2_655 ?
C17 C18 1.326(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.359(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.342(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.461(10) . ?
C26 C27 1.394(10) . ?
C27 C28 1.366(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
O5 Cd1 O5 133.7(3) 5_665 6_566 ?
O5 Cd1 N1 136.2(2) 5_665 2_655 ?
O5 Cd1 N1 85.8(2) 6_566 2_655 ?
O5 Cd1 N1 85.8(2) 5_665 . ?
O5 Cd1 N1 136.2(2) 6_566 . ?
N1 Cd1 N1 68.7(3) 2_655 . ?
O5 Cd1 O1 80.49(18) 5_665 . ?
O5 Cd1 O1 92.85(17) 6_566 . ?
N1 Cd1 O1 79.3(2) 2_655 . ?
N1 Cd1 O1 115.3(2) . . ?
O5 Cd1 O1 92.85(17) 5_665 2_655 ?
O5 Cd1 O1 80.49(18) 6_566 2_655 ?
N1 Cd1 O1 115.3(2) 2_655 2_655 ?
N1 Cd1 O1 79.3(2) . 2_655 ?
O1 Cd1 O1 163.1(2) . 2_655 ?
N2 Cd2 O6 151.11(19) . 4_545 ?
N2 Cd2 O4 84.66(19) . 6_566 ?
O6 Cd2 O4 86.43(18) 4_545 6_566 ?
N2 Cd2 N3 70.0(2) . . ?
O6 Cd2 N3 106.5(2) 4_545 . ?
O4 Cd2 N3 148.4(2) 6_566 . ?
N2 Cd2 O1 94.25(19) . . ?
O6 Cd2 O1 111.29(18) 4_545 . ?
O4 Cd2 O1 80.56(18) 6_566 . ?
N3 Cd2 O1 118.8(2) . . ?
N2 Cd2 O7 96.8(2) . 4_545 ?
O6 Cd2 O7 54.66(17) 4_545 4_545 ?
O4 Cd2 O7 81.17(18) 6_566 4_545 ?
N3 Cd2 O7 83.3(2) . 4_545 ?
O1 Cd2 O7 157.63(18) . 4_545 ?
N2 Cd2 O2 117.1(2) . . ?
O6 Cd2 O2 89.61(18) 4_545 . ?
O4 Cd2 O2 129.28(18) 6_566 . ?
N3 Cd2 O2 80.5(2) . . ?
O1 Cd2 O2 54.26(17) . . ?
O7 Cd2 O2 133.99(19) 4_545 . ?
C20 N1 C16 118.2(8) . . ?
C20 N1 Cd1 121.8(6) . . ?
C16 N1 Cd1 118.5(6) . . ?
C21 N2 C25 119.8(6) . . ?
C21 N2 Cd2 122.4(5) . . ?
C25 N2 Cd2 117.7(5) . . ?
C30 N3 C26 119.6(7) . . ?
C30 N3 Cd2 122.9(6) . . ?
C26 N3 Cd2 117.4(5) . . ?
C1 O1 Cd2 94.0(4) . . ?
C1 O1 Cd1 138.4(5) . . ?
Cd2 O1 Cd1 121.9(2) . . ?
C1 O2 Cd2 91.4(4) . . ?
C8 O3 C5 120.8(6) . . ?
C10 O4 Cd2 127.1(4) . 6_565 ?
C10 O5 Cd1 124.5(4) . 5_665 ?
C14 O6 Cd2 93.1(4) . 4 ?
C14 O7 Cd2 89.7(4) . 4 ?
H1W O8 H2W 123.6 . . ?
H3W O9 H4W 123.0 . . ?
H5W O10 H6W 90.1 . . ?
O2 C1 O1 120.1(6) . . ?
O2 C1 C2 119.4(7) . . ?
O1 C1 C2 120.5(7) . . ?
C7 C2 C3 117.7(7) . . ?
C7 C2 C1 121.4(7) . . ?
C3 C2 C1 120.9(7) . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 O3 123.3(9) . . ?
C4 C5 O3 115.7(8) . . ?
C5 C6 C7 120.6(8) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.4(8) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 C9 117.8(6) . . ?
O3 C8 C15 120.6(6) . . ?
C9 C8 C15 121.5(6) . . ?
C8 C9 C11 117.9(6) . . ?
C8 C9 C10 123.0(6) . . ?
C11 C9 C10 119.1(6) . . ?
O4 C10 O5 125.1(6) . . ?
O4 C10 C9 118.1(6) . . ?
O5 C10 C9 116.7(6) . . ?
C12 C11 C9 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C15 118.7(6) . . ?
C12 C13 C14 122.5(7) . . ?
C15 C13 C14 118.7(7) . . ?
O7 C14 O6 122.2(7) . . ?
O7 C14 C13 118.5(7) . . ?
O6 C14 C13 119.1(7) . . ?
O7 C14 Cd2 63.1(4) . 4 ?
O6 C14 Cd2 59.4(3) . 4 ?
C13 C14 Cd2 170.8(5) . 4 ?
C8 C15 C13 120.0(6) . . ?
C8 C15 H15 120.0 . . ?
C13 C15 H15 120.0 . . ?
N1 C16 C17 122.0(10) . . ?
N1 C16 C16 115.8(6) . 2_655 ?
C17 C16 C16 122.2(8) . 2_655 ?
C18 C17 C16 117.9(13) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 123.6(13) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 114.6(13) . . ?
C18 C19 H19 122.7 . . ?
C20 C19 H19 122.7 . . ?
N1 C20 C19 123.6(10) . . ?
N1 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N2 C21 C22 122.3(8) . . ?
N2 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 117.8(9) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.2(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N2 C25 C24 119.2(7) . . ?
N2 C25 C26 118.5(6) . . ?
C24 C25 C26 122.3(7) . . ?
N3 C26 C27 119.4(7) . . ?
N3 C26 C25 116.3(6) . . ?
C27 C26 C25 124.3(7) . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 116.6(9) . . ?
C28 C29 H29 121.7 . . ?
C30 C29 H29 121.7 . . ?
N3 C30 C29 124.0(9) . . ?
N3 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?

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 O2 C1 O1 -5.2(7) . . . . ?
Cd2 O2 C1 C2 171.8(6) . . . . ?
Cd2 O1 C1 O2 5.4(7) . . . . ?
Cd1 O1 C1 O2 -145.8(5) . . . . ?
Cd2 O1 C1 C2 -171.6(6) . . . . ?
Cd1 O1 C1 C2 37.3(10) . . . . ?
O2 C1 C2 C7 6.4(11) . . . . ?
O1 C1 C2 C7 -176.6(7) . . . . ?
O2 C1 C2 C3 -171.3(7) . . . . ?
O1 C1 C2 C3 5.7(11) . . . . ?
C7 C2 C3 C4 2.8(12) . . . . ?
C1 C2 C3 C4 -179.3(7) . . . . ?
C2 C3 C4 C5 -4.8(13) . . . . ?
C3 C4 C5 C6 3.0(13) . . . . ?
C3 C4 C5 O3 -172.8(7) . . . . ?
C8 O3 C5 C6 68.3(12) . . . . ?
C8 O3 C5 C4 -116.0(9) . . . . ?
C4 C5 C6 C7 0.6(14) . . . . ?
O3 C5 C6 C7 176.1(8) . . . . ?
C3 C2 C7 C6 0.7(12) . . . . ?
C1 C2 C7 C6 -177.1(8) . . . . ?
C5 C6 C7 C2 -2.5(14) . . . . ?
C5 O3 C8 C9 -167.4(8) . . . . ?
C5 O3 C8 C15 9.1(13) . . . . ?
O3 C8 C9 C11 178.6(7) . . . . ?
C15 C8 C9 C11 2.2(11) . . . . ?
O3 C8 C9 C10 -4.2(11) . . . . ?
C15 C8 C9 C10 179.4(7) . . . . ?
Cd2 O4 C10 O5 87.0(8) 6_565 . . . ?
Cd2 O4 C10 C9 -95.4(7) 6_565 . . . ?
Cd1 O5 C10 O4 -12.1(10) 5_665 . . . ?
Cd1 O5 C10 C9 170.4(4) 5_665 . . . ?
C8 C9 C10 O4 151.4(7) . . . . ?
C11 C9 C10 O4 -31.4(9) . . . . ?
C8 C9 C10 O5 -30.9(10) . . . . ?
C11 C9 C10 O5 146.3(7) . . . . ?
C8 C9 C11 C12 -1.5(11) . . . . ?
C10 C9 C11 C12 -178.8(6) . . . . ?
C9 C11 C12 C13 0.2(11) . . . . ?
C11 C12 C13 C15 0.5(11) . . . . ?
C11 C12 C13 C14 -174.9(7) . . . . ?
Cd2 O7 C14 O6 5.9(8) 4 . . . ?
Cd2 O7 C14 C13 -169.8(6) 4 . . . ?
Cd2 O6 C14 O7 -6.1(9) 4 . . . ?
Cd2 O6 C14 C13 169.5(6) 4 . . . ?
C12 C13 C14 O7 167.7(7) . . . . ?
C15 C13 C14 O7 -7.7(11) . . . . ?
C12 C13 C14 O6 -8.2(11) . . . . ?
C15 C13 C14 O6 176.4(7) . . . . ?
O3 C8 C15 C13 -177.9(7) . . . . ?
C9 C8 C15 C13 -1.6(12) . . . . ?
C12 C13 C15 C8 0.2(11) . . . . ?
C14 C13 C15 C8 175.8(7) . . . . ?
C20 N1 C16 C17 -1.1(14) . . . . ?
Cd1 N1 C16 C17 165.3(8) . . . . ?
C20 N1 C16 C16 179.0(9) . . . 2_655 ?
Cd1 N1 C16 C16 -14.5(13) . . . 2_655 ?
N1 C16 C17 C18 2.5(18) . . . . ?
C16 C16 C17 C18 -177.7(13) 2_655 . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C17 C18 C19 C20 4(2) . . . . ?
C16 N1 C20 C19 1.3(14) . . . . ?
Cd1 N1 C20 C19 -164.7(8) . . . . ?
C18 C19 C20 N1 -2.6(17) . . . . ?
C25 N2 C21 C22 0.5(13) . . . . ?
Cd2 N2 C21 C22 177.1(7) . . . . ?
N2 C21 C22 C23 -0.8(16) . . . . ?
C21 C22 C23 C24 1.4(19) . . . . ?
C22 C23 C24 C25 -1.7(19) . . . . ?
C21 N2 C25 C24 -0.8(12) . . . . ?
Cd2 N2 C25 C24 -177.5(7) . . . . ?
C21 N2 C25 C26 177.9(7) . . . . ?
Cd2 N2 C25 C26 1.2(9) . . . . ?
C23 C24 C25 N2 1.3(15) . . . . ?
C23 C24 C25 C26 -177.3(10) . . . . ?
C30 N3 C26 C27 1.4(12) . . . . ?
Cd2 N3 C26 C27 178.2(6) . . . . ?
C30 N3 C26 C25 -179.2(8) . . . . ?
Cd2 N3 C26 C25 -2.4(9) . . . . ?
N2 C25 C26 N3 0.9(11) . . . . ?
C24 C25 C26 N3 179.5(8) . . . . ?
N2 C25 C26 C27 -179.7(7) . . . . ?
C24 C25 C26 C27 -1.1(13) . . . . ?
N3 C26 C27 C28 -1.0(13) . . . . ?
C25 C26 C27 C28 179.6(8) . . . . ?
C26 C27 C28 C29 0.2(16) . . . . ?
C27 C28 C29 C30 0.2(17) . . . . ?
C26 N3 C30 C29 -1.0(15) . . . . ?
Cd2 N3 C30 C29 -177.6(8) . . . . ?
C28 C29 C30 N3 0.2(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O4 0.93 2.50 3.104(9) 122.8 6_566
O9 H3W O6 0.85 2.04 2.889(14) 179.8 .
O8 H1W O7 1.03 1.98 2.985(11) 164.1 .
C21 H21 O4 0.93 2.50 3.104(9) 122.8 6_566
O9 H3W O6 0.85 2.04 2.889(14) 179.8 .
O8 H1W O7 1.03 1.98 2.985(11) 164.1 .
C21 H21 O4 0.93 2.50 3.104(9) 122.8 6_566
O9 H3W O6 0.85 2.04 2.889(14) 179.8 .
O8 H1W O7 1.03 1.98 2.985(11) 164.1 .
O8 H1W O7 1.03 1.98 2.985(11) 164.1 .
O9 H3W O6 0.85 2.04 2.889(14) 179.8 .
C21 H21 O4 0.93 2.50 3.104(9) 122.8 6_566
O8 H1W O7 1.03 1.98 2.985(11) 164.1 .
O9 H3W O6 0.85 2.04 2.889(14) 179.8 .
C21 H21 O4 0.93 2.50 3.104(9) 122.8 6_566

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.117


# start Validation Reply Form
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor O8--H2W Please Check
RESPONSE: No suitable acceptors were found.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 13 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_363-5Cd
_database_code_depnum_ccdc_archive 'CCDC 1846594'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 Cd N3 O9'
_chemical_formula_weight         619.85

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.4315(7)
_cell_length_b                   8.0099(3)
_cell_length_c                   16.4703(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2431.59(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5148
_cell_measurement_theta_min      3.318
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   0.779
_exptl_transmission_factor_max   0.802
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.959
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5148
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.318
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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 0.713
_diffrn_reflns_point_group_measured_fraction_full 0.713
_reflns_number_total             3060
_reflns_number_gt                2776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.378
_reflns_Friedel_fraction_max     0.407
_reflns_Friedel_fraction_full    0.407

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+2.4178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 675 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3060
_refine_ls_number_parameters     346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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 0.07140(2) 0.56433(5) 0.48801(6) 0.03049(16) Uani 1 1 d . . . . .
N1 N -0.0052(3) 0.7650(8) 0.5378(4) 0.0414(16) Uani 1 1 d . . . . .
N2 N -0.1198(3) 1.2062(8) 0.5888(4) 0.0419(16) Uani 1 1 d . . . . .
H2 H -0.1016 1.2637 0.6279 0.050 Uiso 1 1 calc R U . . .
N3 N -0.2925(3) 1.4419(8) 0.4847(10) 0.0533(17) Uani 1 1 d . . . . .
H1 H -0.3294 1.4923 0.4642 0.064 Uiso 1 1 calc R U . . .
O1 O 0.1581(4) 0.5617(7) 0.3849(5) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.1225(3) 0.8122(7) 0.4174(3) 0.0402(13) Uani 1 1 d . . . . .
O3 O 0.4061(3) 0.9324(7) 0.1095(4) 0.0484(15) Uani 1 1 d . . . . .
O4 O 0.3181(4) 1.1008(10) 0.0798(5) 0.0554(19) Uani 1 1 d . . . . .
O5 O 0.3710(4) 0.6630(9) 0.2010(5) 0.069(2) Uani 1 1 d . . . . .
O6 O 0.5428(5) 0.1991(10) 0.4425(5) 0.107(4) Uani 1 1 d . . . . .
O7 O 0.4813(5) 0.0063(11) 0.3819(8) 0.112(4) Uani 1 1 d . . . . .
O8 O 0.1374(6) 0.3373(11) 0.2514(6) 0.120(4) Uani 1 1 d G . . . .
H1W H 0.1434 0.4035 0.2911 0.145 Uiso 1 1 d R U . . .
H2W H 0.1166 0.4093 0.2354 0.145 Uiso 1 1 d R U . . .
O9 O 0.9657(4) 0.4145(10) 0.6973(6) 0.081(2) Uani 1 1 d . . . . .
H3W H 1.0049 0.4197 0.6701 0.097 Uiso 1 1 d R U . . .
H4W H 0.9793 0.4383 0.7452 0.097 Uiso 1 1 d R U . . .
C1 C 0.1590(4) 0.7172(10) 0.3748(5) 0.0351(17) Uani 1 1 d . . . . .
C2 C 0.2076(4) 0.7909(10) 0.3103(5) 0.0360(18) Uani 1 1 d . . . . .
C3 C 0.2668(4) 0.6987(10) 0.2839(5) 0.0392(18) Uani 1 1 d . . . . .
H3 H 0.2755 0.5940 0.3063 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3119(4) 0.7586(10) 0.2261(6) 0.0389(18) Uani 1 1 d . . . . .
C5 C 0.2978(4) 0.9144(10) 0.1889(5) 0.0344(17) Uani 1 1 d . . . . .
C6 C 0.3432(5) 0.9885(11) 0.1210(5) 0.0357(18) Uani 1 1 d . . . . .
C7 C 0.2379(4) 1.0050(10) 0.2164(5) 0.0351(17) Uani 1 1 d . . . . .
H7 H 0.2277 1.1087 0.1938 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1939(4) 0.9427(10) 0.2762(5) 0.0393(19) Uani 1 1 d . . . . .
H8 H 0.1542 1.0047 0.2938 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3976(5) 0.5376(11) 0.2531(6) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.3733(5) 0.3761(12) 0.2435(7) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.3379 0.3506 0.2053 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4041(5) 0.2479(12) 0.2940(6) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.3874 0.1386 0.2902 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4572(4) 0.2873(11) 0.3468(5) 0.0426(19) Uani 1 1 d . . . . .
C13 C 0.4958(5) 0.1571(13) 0.3950(6) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.4774(7) 0.4552(13) 0.3557(8) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.5114 0.4831 0.3951 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4490(6) 0.5781(12) 0.3089(7) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.4645 0.6880 0.3148 0.078 Uiso 1 1 calc R U . . .
C16 C -0.0756(4) 0.7733(11) 0.5258(6) 0.045(2) Uani 1 1 d . . . . .
H16 H -0.0985 0.6802 0.5040 0.054 Uiso 1 1 calc R U . . .
C17 C -0.1182(4) 0.9121(11) 0.5435(7) 0.054(3) Uani 1 1 d . . . . .
H17 H -0.1682 0.9092 0.5361 0.065 Uiso 1 1 calc R U . . .
C18 C -0.0846(4) 1.0533(9) 0.5722(6) 0.040(2) Uani 1 1 d . . . . .
C19 C -0.0104(5) 1.0476(12) 0.5883(7) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.0137 1.1382 0.6113 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0261(5) 0.9020(12) 0.5689(6) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.0759 0.8989 0.5780 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1783(4) 1.2753(10) 0.5515(5) 0.0395(19) Uani 1 1 d . . . . .
C22 C -0.2162(4) 1.2082(9) 0.4885(9) 0.0539(19) Uani 1 1 d . . . . .
H22 H -0.2033 1.1038 0.4685 0.065 Uiso 1 1 calc R U . . .
C23 C -0.2729(5) 1.2924(11) 0.4544(6) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.2978 1.2469 0.4105 0.068 Uiso 1 1 calc R U . . .
C24 C -0.2580(5) 1.5113(11) 0.5430(6) 0.047(2) Uani 1 1 d . . . . .
H24 H -0.2720 1.6169 0.5604 0.056 Uiso 1 1 calc R U . . .
C25 C -0.2013(5) 1.4339(9) 0.5801(6) 0.044(2) Uani 1 1 d . . . . .
H25 H -0.1778 1.4843 0.6237 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.291(6) . ?
Cd1 O3 2.300(6) 3_545 ?
Cd1 O6 2.301(8) 4_455 ?
Cd1 O1 2.333(8) . ?
Cd1 O7 2.477(9) 4_455 ?
Cd1 O2 2.486(5) . ?
Cd1 O4 2.554(7) 3_545 ?
N1 C16 1.315(9) . ?
N1 C20 1.341(11) . ?
N2 C21 1.360(10) . ?
N2 C18 1.412(9) . ?
N2 H2 0.8600 . ?
N3 C24 1.279(15) . ?
N3 C23 1.346(12) . ?
N3 H1 0.8600 . ?
O1 C1 1.256(9) . ?
O2 C1 1.235(9) . ?
O3 C6 1.257(10) . ?
O3 Cd1 2.300(6) 3_554 ?
O4 C6 1.218(11) . ?
O4 Cd1 2.554(7) 3_554 ?
O5 C4 1.394(9) . ?
O5 C9 1.409(11) . ?
O6 C13 1.214(12) . ?
O6 Cd1 2.301(8) 4 ?
O7 C13 1.256(13) . ?
O7 Cd1 2.477(9) 4 ?
O8 H1W 0.8500 . ?
O8 H2W 0.7398 . ?
O9 H3W 0.8500 . ?
O9 H4W 0.8502 . ?
C1 C2 1.510(10) . ?
C2 C8 1.362(11) . ?
C2 C3 1.387(11) . ?
C3 C4 1.353(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(11) . ?
C5 C7 1.397(11) . ?
C5 C6 1.517(11) . ?
C6 Cd1 2.764(8) 3_554 ?
C7 C8 1.371(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.377(13) . ?
C9 C15 1.360(15) . ?
C10 C11 1.438(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.347(12) . ?
C11 H11 0.9300 . ?
C12 C14 1.403(13) . ?
C12 C13 1.492(11) . ?
C13 Cd1 2.726(9) 4 ?
C14 C15 1.355(15) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(12) . ?
C19 C20 1.384(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.360(14) . ?
C21 C25 1.420(11) . ?
C22 C23 1.365(12) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.360(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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 O3 97.0(2) . 3_545 ?
N1 Cd1 O6 128.3(3) . 4_455 ?
O3 Cd1 O6 84.5(3) 3_545 4_455 ?
N1 Cd1 O1 133.6(2) . . ?
O3 Cd1 O1 120.4(3) 3_545 . ?
O6 Cd1 O1 84.9(3) 4_455 . ?
N1 Cd1 O7 90.0(3) . 4_455 ?
O3 Cd1 O7 129.0(3) 3_545 4_455 ?
O6 Cd1 O7 53.6(3) 4_455 4_455 ?
O1 Cd1 O7 86.8(4) . 4_455 ?
N1 Cd1 O2 80.8(2) . . ?
O3 Cd1 O2 134.9(2) 3_545 . ?
O6 Cd1 O2 131.8(3) 4_455 . ?
O1 Cd1 O2 53.64(19) . . ?
O7 Cd1 O2 96.1(3) 4_455 . ?
N1 Cd1 O4 101.5(3) . 3_545 ?
O3 Cd1 O4 52.7(2) 3_545 3_545 ?
O6 Cd1 O4 118.7(3) 4_455 3_545 ?
O1 Cd1 O4 83.4(3) . 3_545 ?
O7 Cd1 O4 168.2(3) 4_455 3_545 ?
O2 Cd1 O4 83.3(2) . 3_545 ?
C16 N1 C20 116.1(7) . . ?
C16 N1 Cd1 126.1(6) . . ?
C20 N1 Cd1 116.5(5) . . ?
C21 N2 C18 129.0(8) . . ?
C21 N2 H2 115.5 . . ?
C18 N2 H2 115.5 . . ?
C24 N3 C23 122.1(8) . . ?
C24 N3 H1 118.9 . . ?
C23 N3 H1 118.9 . . ?
C1 O1 Cd1 95.5(5) . . ?
C1 O2 Cd1 88.8(5) . . ?
C6 O3 Cd1 97.7(5) . 3_554 ?
C6 O4 Cd1 86.7(5) . 3_554 ?
C4 O5 C9 118.9(7) . . ?
C13 O6 Cd1 96.8(7) . 4 ?
C13 O7 Cd1 87.4(6) . 4 ?
H1W O8 H2W 81.7 . . ?
H3W O9 H4W 103.3 . . ?
O2 C1 O1 122.0(8) . . ?
O2 C1 C2 118.8(7) . . ?
O1 C1 C2 119.2(8) . . ?
C8 C2 C3 119.5(7) . . ?
C8 C2 C1 121.9(7) . . ?
C3 C2 C1 118.6(7) . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 O5 119.6(7) . . ?
C3 C4 C5 120.4(7) . . ?
O5 C4 C5 120.0(7) . . ?
C7 C5 C4 117.6(7) . . ?
C7 C5 C6 118.1(7) . . ?
C4 C5 C6 124.3(7) . . ?
O4 C6 O3 122.1(8) . . ?
O4 C6 C5 119.3(8) . . ?
O3 C6 C5 118.6(8) . . ?
O4 C6 Cd1 67.3(5) . 3_554 ?
O3 C6 Cd1 55.5(4) . 3_554 ?
C5 C6 Cd1 169.6(6) . 3_554 ?
C8 C7 C5 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C2 C8 C7 120.8(8) . . ?
C2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C15 121.8(9) . . ?
C10 C9 O5 119.2(9) . . ?
C15 C9 O5 118.9(9) . . ?
C9 C10 C11 118.5(9) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C14 119.0(9) . . ?
C11 C12 C13 121.8(9) . . ?
C14 C12 C13 119.2(9) . . ?
O6 C13 O7 122.0(9) . . ?
O6 C13 C12 119.3(10) . . ?
O7 C13 C12 118.6(9) . . ?
O6 C13 Cd1 56.9(5) . 4 ?
O7 C13 Cd1 65.2(5) . 4 ?
C12 C13 Cd1 176.2(8) . 4 ?
C15 C14 C12 122.3(11) . . ?
C15 C14 H14 118.8 . . ?
C12 C14 H14 118.8 . . ?
C14 C15 C9 118.7(9) . . ?
C14 C15 H15 120.7 . . ?
C9 C15 H15 120.7 . . ?
N1 C16 C17 124.5(8) . . ?
N1 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 118.5(7) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 N2 125.1(7) . . ?
C19 C18 N2 116.2(8) . . ?
C20 C19 C18 117.4(9) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
N1 C20 C19 124.7(8) . . ?
N1 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C22 C21 N2 126.2(7) . . ?
C22 C21 C25 117.0(7) . . ?
N2 C21 C25 116.8(8) . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
N3 C23 C22 119.4(10) . . ?
N3 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N3 C24 C25 121.4(8) . . ?
N3 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C21 119.2(9) . . ?
C24 C25 H25 120.4 . . ?
C21 C25 H25 120.4 . . ?

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
Cd1 O2 C1 O1 -2.5(9) . . . . ?
Cd1 O2 C1 C2 179.0(6) . . . . ?
Cd1 O1 C1 O2 2.7(9) . . . . ?
Cd1 O1 C1 C2 -178.8(6) . . . . ?
O2 C1 C2 C8 -25.3(11) . . . . ?
O1 C1 C2 C8 156.2(9) . . . . ?
O2 C1 C2 C3 156.4(7) . . . . ?
O1 C1 C2 C3 -22.1(12) . . . . ?
C8 C2 C3 C4 1.5(12) . . . . ?
C1 C2 C3 C4 179.8(8) . . . . ?
C2 C3 C4 O5 179.8(8) . . . . ?
C2 C3 C4 C5 -2.7(13) . . . . ?
C9 O5 C4 C3 -21.9(13) . . . . ?
C9 O5 C4 C5 160.6(8) . . . . ?
C3 C4 C5 C7 2.5(12) . . . . ?
O5 C4 C5 C7 180.0(7) . . . . ?
C3 C4 C5 C6 -177.1(8) . . . . ?
O5 C4 C5 C6 0.3(13) . . . . ?
Cd1 O4 C6 O3 9.5(9) 3_554 . . . ?
Cd1 O4 C6 C5 -171.0(7) 3_554 . . . ?
Cd1 O3 C6 O4 -10.6(10) 3_554 . . . ?
Cd1 O3 C6 C5 169.9(6) 3_554 . . . ?
C7 C5 C6 O4 -17.2(12) . . . . ?
C4 C5 C6 O4 162.4(9) . . . . ?
C7 C5 C6 O3 162.3(8) . . . . ?
C4 C5 C6 O3 -18.0(12) . . . . ?
C7 C5 C6 Cd1 -144(3) . . . 3_554 ?
C4 C5 C6 Cd1 35(4) . . . 3_554 ?
C4 C5 C7 C8 -1.1(12) . . . . ?
C6 C5 C7 C8 178.5(7) . . . . ?
C3 C2 C8 C7 -0.1(12) . . . . ?
C1 C2 C8 C7 -178.4(7) . . . . ?
C5 C7 C8 C2 0.0(13) . . . . ?
C4 O5 C9 C10 94.6(11) . . . . ?
C4 O5 C9 C15 -88.5(11) . . . . ?
C15 C9 C10 C11 -0.4(16) . . . . ?
O5 C9 C10 C11 176.4(9) . . . . ?
C9 C10 C11 C12 -2.4(16) . . . . ?
C10 C11 C12 C14 4.9(15) . . . . ?
C10 C11 C12 C13 -174.2(9) . . . . ?
Cd1 O6 C13 O7 -4.1(12) 4 . . . ?
Cd1 O6 C13 C12 179.8(7) 4 . . . ?
Cd1 O7 C13 O6 3.7(11) 4 . . . ?
Cd1 O7 C13 C12 179.9(8) 4 . . . ?
C11 C12 C13 O6 -179.2(10) . . . . ?
C14 C12 C13 O6 1.8(15) . . . . ?
C11 C12 C13 O7 4.5(15) . . . . ?
C14 C12 C13 O7 -174.5(11) . . . . ?
C11 C12 C14 C15 -4.9(18) . . . . ?
C13 C12 C14 C15 174.2(11) . . . . ?
C12 C14 C15 C9 2.1(19) . . . . ?
C10 C9 C15 C14 0.5(18) . . . . ?
O5 C9 C15 C14 -176.3(10) . . . . ?
C20 N1 C16 C17 -0.4(14) . . . . ?
Cd1 N1 C16 C17 -167.1(7) . . . . ?
N1 C16 C17 C18 3.0(16) . . . . ?
C16 C17 C18 C19 -4.9(15) . . . . ?
C16 C17 C18 N2 176.5(9) . . . . ?
C21 N2 C18 C17 -31.9(14) . . . . ?
C21 N2 C18 C19 149.4(9) . . . . ?
C17 C18 C19 C20 4.4(16) . . . . ?
N2 C18 C19 C20 -176.9(9) . . . . ?
C16 N1 C20 C19 -0.1(15) . . . . ?
Cd1 N1 C20 C19 167.9(9) . . . . ?
C18 C19 C20 N1 -1.9(17) . . . . ?
C18 N2 C21 C22 0.1(14) . . . . ?
C18 N2 C21 C25 -178.7(8) . . . . ?
N2 C21 C22 C23 -177.9(9) . . . . ?
C25 C21 C22 C23 0.9(15) . . . . ?
C24 N3 C23 C22 2.6(17) . . . . ?
C21 C22 C23 N3 -1.5(17) . . . . ?
C23 N3 C24 C25 -3.0(17) . . . . ?
N3 C24 C25 C21 2.3(14) . . . . ?
C22 C21 C25 C24 -1.2(12) . . . . ?
N2 C21 C25 C24 177.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 O8 0.93 2.65 3.564(14) 167.8 2_575
C24 H24 O4 0.93 2.44 3.354(12) 169.0 2_585
C23 H23 O1 0.93 2.64 3.312(11) 130.1 4_465
C19 H19 O5 0.93 2.60 3.301(13) 132.9 3
O9 H4W O7 0.85 2.43 3.277(17) 179.6 3_655
O9 H3W O3 0.85 1.92 2.774(10) 179.4 3_645
O8 H2W O9 0.74 2.17 2.890(12) 166.7 2_664
O8 H1W O1 0.85 2.02 2.865(13) 179.5 .
N3 H1 O2 0.86 1.96 2.751(9) 152.7 4_475
N2 H2 O9 0.86 2.07 2.909(11) 163.2 1_465
C25 H25 O8 0.93 2.65 3.564(14) 167.8 2_575
C24 H24 O4 0.93 2.44 3.354(12) 169.0 2_585
C23 H23 O1 0.93 2.64 3.312(11) 130.1 4_465
C19 H19 O5 0.93 2.60 3.301(13) 132.9 3
O9 H4W O7 0.85 2.43 3.277(17) 179.6 3_655
O9 H3W O3 0.85 1.92 2.774(10) 179.4 3_645
O8 H2W O9 0.74 2.17 2.890(12) 166.7 2_664
O8 H1W O1 0.85 2.02 2.865(13) 179.5 .
N3 H1 O2 0.86 1.96 2.751(9) 152.7 4_475
N2 H2 O9 0.86 2.07 2.909(11) 163.2 1_465

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072


# start Validation Reply Form
_vrf_PLAT915_I                   
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 41 %
RESPONSE: Due to the collection of the data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_348-16Cd
_database_code_depnum_ccdc_archive 'CCDC 1846598'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H52 Cd3 N6 O19'
_chemical_formula_weight         1522.29

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

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

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

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

_cell_length_a                   9.5391(6)
_cell_length_b                   17.7666(13)
_cell_length_c                   20.4954(12)
_cell_angle_alpha                107.862(6)
_cell_angle_beta                 99.739(5)
_cell_angle_gamma                101.247(6)
_cell_volume                     3143.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20160
_cell_measurement_theta_min      3.315
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   0.763
_exptl_transmission_factor_max   0.797
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.083
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20160
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             11140
_reflns_number_gt                6445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+11.1805P] 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         11140
_refine_ls_number_parameters     805
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.89767(8) 0.75454(5) 0.24883(4) 0.0532(2) Uani 1 1 d . . . . .
Cd2 Cd 0.52774(8) 0.91821(4) -0.14475(3) 0.0479(2) Uani 1 1 d . . . . .
Cd3 Cd -0.11455(8) 0.49759(4) -0.37439(3) 0.0471(2) Uani 1 1 d . . . . .
N1 N 1.0746(12) 0.8799(6) 0.2810(5) 0.077(3) Uani 1 1 d . . . . .
N2 N 1.1121(9) 0.7329(7) 0.2134(5) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.7303(9) 1.0340(5) -0.0955(4) 0.062(2) Uani 1 1 d . . . . .
N4 N 0.7432(11) 0.8805(6) -0.1621(5) 0.068(3) Uani 1 1 d . . . . .
N5 N -0.2444(10) 0.5796(6) -0.4167(5) 0.068(3) Uani 1 1 d . . . . .
N6 N -0.3567(10) 0.4717(7) -0.3607(5) 0.077(3) Uani 1 1 d . . . . .
O1 O 0.7996(7) 0.7873(5) 0.1494(3) 0.0657(19) Uani 1 1 d . . . . .
O2 O 0.7095(8) 0.6640(4) 0.1472(3) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.5847(8) 0.8861(4) -0.0351(3) 0.0608(18) Uani 1 1 d . . . . .
O4 O 0.4170(9) 0.7988(4) -0.1286(4) 0.073(2) Uani 1 1 d . . . . .
O5 O 0.1607(7) 0.5282(4) -0.1290(3) 0.0577(18) Uani 1 1 d . . . . .
O6 O -0.0674(9) 0.6018(5) -0.2569(4) 0.074(2) Uani 1 1 d . . . . .
O7 O -0.0415(8) 0.4815(4) -0.2635(3) 0.071(2) Uani 1 1 d . . . . .
O8 O 0.5978(8) 1.0571(5) 0.2449(3) 0.082(3) Uani 1 1 d . . . . .
O9 O 0.5641(10) 1.1799(5) 0.2669(4) 0.095(3) Uani 1 1 d . . . . .
O10 O 0.9018(9) 1.3637(4) 0.5872(3) 0.072(2) Uani 1 1 d . . . . .
O11 O 0.8266(7) 1.4025(4) 0.4992(3) 0.0551(18) Uani 1 1 d . . . . .
O12 O 0.8575(14) 0.9853(7) 0.4358(5) 0.1302(18) Uani 1 1 d . U . . .
O13 O 0.8515(13) 0.7944(7) 0.3627(6) 0.137(2) Uani 1 1 d . U . . .
O14 O 0.7151(13) 0.8318(7) 0.2939(6) 0.138(2) Uani 1 1 d . U . . .
O15 O 0.9064(8) 0.6421(4) 0.2858(3) 0.069(2) Uani 1 1 d . . . . .
H1W H 0.8901 0.6011 0.2480 0.083 Uiso 1 1 d R U . . .
H2W H 0.9614 0.6407 0.3224 0.083 Uiso 1 1 d R U . . .
O16 O 0.3788(7) 0.9935(4) -0.0935(3) 0.068(2) Uani 1 1 d . . . . .
H3W H 0.3436 1.0153 -0.1117 0.081 Uiso 1 1 d R U . . .
H4W H 0.3905 1.0305 -0.0536 0.081 Uiso 1 1 d R U . . .
O17 O 0.1027(7) 0.5612(4) -0.3856(3) 0.069(2) Uani 1 1 d . . . . .
H5W H 0.1619 0.5880 -0.3564 0.082 Uiso 1 1 d R U . . .
H6W H 0.1238 0.5721 -0.4210 0.082 Uiso 1 1 d R U . . .
O18 O 0.7327(14) 0.9368(6) 0.1815(4) 0.153(5) Uani 1 1 d . . . . .
H7W H 0.7533 0.8908 0.1716 0.183 Uiso 1 1 d R U . . .
H8W H 0.6919 0.9734 0.2137 0.183 Uiso 1 1 d R U . . .
O19 O 0.7395(17) 0.3252(7) 0.2662(5) 0.207(7) Uani 1 1 d . . . . .
H9W H 0.6927 0.2891 0.2263 0.249 Uiso 1 1 d R U . . .
H10W H 0.8365 0.3346 0.2539 0.249 Uiso 1 1 d R U . . .
C1 C 0.7093(10) 0.7180(6) 0.1211(5) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.5952(9) 0.7040(6) 0.0545(4) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.5955(9) 0.7646(6) 0.0257(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.6644 0.8152 0.0481 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4935(10) 0.7505(6) -0.0366(5) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.4984(12) 0.8164(7) -0.0684(5) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.3944(10) 0.6738(6) -0.0707(5) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.3288 0.6636 -0.1134 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3911(10) 0.6127(5) -0.0428(5) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.4942(10) 0.6276(6) 0.0208(5) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.4946 0.5866 0.0401 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2869(11) 0.5274(6) -0.0804(5) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.3391 0.4911 -0.1058 0.077 Uiso 1 1 calc R U . . .
H9B H 0.2546 0.5061 -0.0456 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0525(11) 0.5605(6) -0.1026(5) 0.052(3) Uani 1 1 d . . . . .
C11 C -0.0505(11) 0.5726(5) -0.1523(5) 0.047(2) Uani 1 1 d . . . . .
C12 C -0.0512(10) 0.5511(7) -0.2288(5) 0.050(2) Uani 1 1 d . . . . .
C13 C -0.1663(12) 0.6021(7) -0.1300(5) 0.067(3) Uani 1 1 d . . . . .
H13 H -0.2391 0.6083 -0.1628 0.081 Uiso 1 1 calc R U . . .
C14 C -0.1753(15) 0.6218(8) -0.0614(7) 0.090(4) Uani 1 1 d . . . . .
H14 H -0.2524 0.6418 -0.0471 0.109 Uiso 1 1 calc R U . . .
C15 C -0.0685(17) 0.6113(8) -0.0142(6) 0.084(4) Uani 1 1 d . . . . .
H15 H -0.0750 0.6244 0.0325 0.100 Uiso 1 1 calc R U . . .
C16 C 0.0480(14) 0.5825(6) -0.0322(6) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.1210 0.5778 0.0015 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6204(12) 1.1295(8) 0.2845(5) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.7125(11) 1.1570(6) 0.3595(5) 0.055(3) Uani 1 1 d . . . . .
C19 C 0.7424(11) 1.2369(6) 0.4039(5) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.7052 1.2744 0.3878 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8278(11) 1.2622(6) 0.4727(4) 0.050(2) Uani 1 1 d . . . . .
C21 C 0.8549(10) 1.3484(6) 0.5226(5) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.8822(13) 1.2071(7) 0.4954(5) 0.078(4) Uani 1 1 d . . . . .
H22 H 0.9371 1.2238 0.5418 0.094 Uiso 1 1 calc R U . . .
C23 C 0.858(2) 1.1263(11) 0.4512(9) 0.128(2) Uani 1 1 d . U . . .
C24 C 0.7687(13) 1.1021(7) 0.3830(5) 0.081(4) Uani 1 1 d . . . . .
H24 H 0.7471 1.0479 0.3531 0.097 Uiso 1 1 calc R U . . .
C25 C 0.9350(19) 1.0738(10) 0.4786(8) 0.129(2) Uani 1 1 d . U . . .
H25A H 0.9347 1.0848 0.5279 0.154 Uiso 1 1 calc R U . . .
H25B H 1.0366 1.0855 0.4752 0.154 Uiso 1 1 calc R U . . .
C26 C 0.737(2) 0.9417(10) 0.4511(9) 0.1353(18) Uani 1 1 d G U . . .
C27 C 0.686(2) 0.8592(10) 0.4094(9) 0.1353(18) Uani 1 1 d G U . . .
C28 C 0.749(2) 0.8219(12) 0.3482(10) 0.1365(19) Uani 1 1 d . U . . .
C29 C 0.5585(17) 0.8182(7) 0.4164(6) 0.1375(19) Uani 1 1 d G U . . .
H29 H 0.5050 0.7686 0.3814 0.165 Uiso 1 1 calc R U . . .
C30 C 0.5065(12) 0.8498(7) 0.4757(6) 0.140(2) Uani 1 1 d G U . . .
H30 H 0.4299 0.8169 0.4852 0.168 Uiso 1 1 calc R U . . .
C31 C 0.5690(14) 0.9305(8) 0.5208(5) 0.141(2) Uani 1 1 d G U . . .
H31 H 0.5343 0.9516 0.5604 0.170 Uiso 1 1 calc R U . . .
C32 C 0.6835(15) 0.9796(7) 0.5065(7) 0.1397(19) Uani 1 1 d G U . . .
H32 H 0.7215 1.0351 0.5332 0.168 Uiso 1 1 calc R U . . .
C33 C 1.0426(15) 0.9507(9) 0.3069(7) 0.097(4) Uani 1 1 d . . . . .
H33 H 0.9558 0.9509 0.3218 0.117 Uiso 1 1 calc R U . . .
C34 C 1.135(2) 1.0251(10) 0.3127(9) 0.135(6) Uani 1 1 d . . . . .
H34 H 1.1095 1.0742 0.3290 0.162 Uiso 1 1 calc R U . . .
C35 C 1.266(2) 1.0227(15) 0.2933(11) 0.148(8) Uani 1 1 d . . . . .
H35 H 1.3311 1.0711 0.2972 0.178 Uiso 1 1 calc R U . . .
C36 C 1.301(2) 0.9503(12) 0.2686(9) 0.122(6) Uani 1 1 d . . . . .
H36 H 1.3908 0.9494 0.2570 0.147 Uiso 1 1 calc R U . . .
C37 C 1.2017(14) 0.8781(10) 0.2606(6) 0.079(4) Uani 1 1 d . . . . .
C38 C 1.2268(14) 0.7980(10) 0.2304(6) 0.077(4) Uani 1 1 d . . . . .
C39 C 1.3672(14) 0.7873(11) 0.2190(8) 0.104(5) Uani 1 1 d . . . . .
H39 H 1.4485 0.8319 0.2311 0.124 Uiso 1 1 calc R U . . .
C40 C 1.3755(18) 0.7097(13) 0.1900(8) 0.109(5) Uani 1 1 d . . . . .
H40 H 1.4663 0.7013 0.1837 0.131 Uiso 1 1 calc R U . . .
C41 C 1.2594(17) 0.6435(11) 0.1695(7) 0.101(5) Uani 1 1 d . . . . .
H41 H 1.2672 0.5908 0.1475 0.121 Uiso 1 1 calc R U . . .
C42 C 1.1283(13) 0.6579(9) 0.1829(6) 0.081(4) Uani 1 1 d . . . . .
H42 H 1.0469 0.6132 0.1700 0.097 Uiso 1 1 calc R U . . .
C43 C 0.7197(15) 1.1097(8) -0.0651(7) 0.095(4) Uani 1 1 d . . . . .
H43 H 0.6262 1.1180 -0.0661 0.114 Uiso 1 1 calc R U . . .
C44 C 0.8393(19) 1.1759(10) -0.0324(12) 0.189(6) Uani 1 1 d . U . . .
H44 H 0.8279 1.2282 -0.0121 0.227 Uiso 1 1 calc R U . . .
C45 C 0.974(2) 1.1631(10) -0.0304(12) 0.190(6) Uani 1 1 d . U . . .
H45 H 1.0570 1.2067 -0.0065 0.228 Uiso 1 1 calc R U . . .
C46 C 0.9906(19) 1.0875(10) -0.0626(12) 0.189(6) Uani 1 1 d . U . . .
H46 H 1.0843 1.0800 -0.0628 0.227 Uiso 1 1 calc R U . . .
C47 C 0.8657(14) 1.0206(8) -0.0957(7) 0.084(4) Uani 1 1 d . . . . .
C48 C 0.8702(14) 0.9369(8) -0.1320(7) 0.084(4) Uani 1 1 d . . . . .
C49 C 1.0034(18) 0.9185(11) -0.1339(11) 0.159(8) Uani 1 1 d . . . . .
H49 H 1.0912 0.9589 -0.1106 0.190 Uiso 1 1 calc R U . . .
C50 C 1.006(2) 0.8416(14) -0.1699(14) 0.188(11) Uani 1 1 d . . . . .
H50 H 1.0951 0.8293 -0.1730 0.225 Uiso 1 1 calc R U . . .
C51 C 0.879(2) 0.7825(11) -0.2012(11) 0.147(8) Uani 1 1 d . . . . .
H51 H 0.8798 0.7288 -0.2251 0.177 Uiso 1 1 calc R U . . .
C52 C 0.7481(18) 0.8037(8) -0.1970(7) 0.104(5) Uani 1 1 d . . . . .
H52 H 0.6598 0.7633 -0.2190 0.125 Uiso 1 1 calc R U . . .
C53 C -0.1875(16) 0.6295(10) -0.4480(8) 0.112(5) Uani 1 1 d . . . . .
H53 H -0.0916 0.6318 -0.4528 0.134 Uiso 1 1 calc R U . . .
C54 C -0.260(2) 0.6776(13) -0.4737(11) 0.166(9) Uani 1 1 d . . . . .
H54 H -0.2165 0.7128 -0.4944 0.199 Uiso 1 1 calc R U . . .
C55 C -0.400(2) 0.6703(15) -0.4669(12) 0.171(9) Uani 1 1 d . . . . .
H55 H -0.4558 0.6997 -0.4854 0.205 Uiso 1 1 calc R U . . .
C56 C -0.4617(18) 0.6212(12) -0.4339(11) 0.139(7) Uani 1 1 d . . . . .
H56 H -0.5575 0.6185 -0.4291 0.166 Uiso 1 1 calc R U . . .
C57 C -0.3795(13) 0.5748(8) -0.4072(7) 0.086(4) Uani 1 1 d . . . . .
C58 C -0.4365(17) 0.5207(12) -0.3748(13) 0.162(4) Uani 1 1 d . U . . .
C59 C -0.5641(16) 0.5231(12) -0.3543(12) 0.165(4) Uani 1 1 d . U . . .
H59 H -0.6165 0.5597 -0.3624 0.198 Uiso 1 1 calc R U . . .
C60 C -0.6142(17) 0.4702(12) -0.3213(12) 0.166(4) Uani 1 1 d . U . . .
H60 H -0.7024 0.4708 -0.3077 0.200 Uiso 1 1 calc R U . . .
C61 C -0.5362(18) 0.4162(12) -0.3078(12) 0.170(9) Uani 1 1 d . . . . .
H61 H -0.5700 0.3794 -0.2864 0.204 Uiso 1 1 calc R U . . .
C62 C -0.4055(14) 0.4206(9) -0.3282(8) 0.097(4) Uani 1 1 d . . . . .
H62 H -0.3482 0.3865 -0.3190 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.345(9) . ?
Cd1 N1 2.346(10) . ?
Cd1 O15 2.355(6) . ?
Cd1 O13 2.366(10) . ?
Cd1 O1 2.380(6) . ?
Cd1 O2 2.388(7) . ?
Cd1 O14 2.544(10) . ?
Cd2 O16 2.301(6) . ?
Cd2 O4 2.324(7) . ?
Cd2 N4 2.332(8) . ?
Cd2 N3 2.345(9) . ?
Cd2 O8 2.402(7) 2_675 ?
Cd2 O9 2.461(7) 2_675 ?
Cd2 O3 2.483(6) . ?
Cd3 O17 2.244(7) . ?
Cd3 O10 2.311(6) 1_444 ?
Cd3 N6 2.347(9) . ?
Cd3 N5 2.352(8) . ?
Cd3 O7 2.381(6) . ?
Cd3 O6 2.450(7) . ?
Cd3 O11 2.517(6) 1_444 ?
N1 C33 1.323(15) . ?
N1 C37 1.351(14) . ?
N2 C38 1.337(15) . ?
N2 C42 1.338(14) . ?
N3 C43 1.330(13) . ?
N3 C47 1.358(13) . ?
N4 C48 1.322(15) . ?
N4 C52 1.347(13) . ?
N5 C57 1.326(14) . ?
N5 C53 1.331(15) . ?
N6 C58 1.326(17) . ?
N6 C62 1.340(16) . ?
O1 C1 1.255(11) . ?
O2 C1 1.233(11) . ?
O3 C5 1.253(12) . ?
O4 C5 1.252(11) . ?
O5 C10 1.385(10) . ?
O5 C9 1.433(10) . ?
O6 C12 1.229(12) . ?
O7 C12 1.253(11) . ?
O8 C17 1.246(12) . ?
O8 Cd2 2.402(7) 2_675 ?
O9 C17 1.239(12) . ?
O9 Cd2 2.461(7) 2_675 ?
O10 C21 1.249(10) . ?
O10 Cd3 2.312(6) 1_666 ?
O11 C21 1.252(11) . ?
O11 Cd3 2.516(6) 1_666 ?
O12 C26 1.395(19) . ?
O12 C25 1.507(18) . ?
O13 C28 1.205(18) . ?
O14 C28 1.182(19) . ?
O15 H1W 0.8501 . ?
O15 H2W 0.8502 . ?
O16 H3W 0.7080 . ?
O16 H4W 0.8501 . ?
O17 H5W 0.7134 . ?
O17 H6W 0.8499 . ?
O18 H7W 0.8500 . ?
O18 H8W 0.9651 . ?
O19 H9W 0.8501 . ?
O19 H10W 0.9967 . ?
C1 C2 1.514(12) . ?
C2 C3 1.377(12) . ?
C2 C8 1.392(12) . ?
C3 C4 1.389(11) . ?
C3 H3 0.9300 . ?
C4 C6 1.389(12) . ?
C4 C5 1.502(13) . ?
C6 C7 1.370(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(12) . ?
C7 C9 1.522(12) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C16 1.386(13) . ?
C10 C11 1.388(12) . ?
C11 C13 1.397(12) . ?
C11 C12 1.494(12) . ?
C13 C14 1.364(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.513(13) . ?
C17 Cd2 2.755(10) 2_675 ?
C18 C24 1.370(14) . ?
C18 C19 1.373(13) . ?
C19 C20 1.390(12) . ?
C19 H19 0.9300 . ?
C20 C22 1.357(13) . ?
C20 C21 1.501(12) . ?
C22 C23 1.392(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(18) . ?
C23 C25 1.475(19) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.3900 . ?
C26 C32 1.364(18) . ?
C27 C29 1.340(19) . ?
C27 C28 1.51(2) . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.398(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.38(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.36(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.384(19) . ?
C36 H36 0.9300 . ?
C37 C38 1.451(18) . ?
C38 C39 1.435(17) . ?
C39 C40 1.35(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.35(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(16) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.367(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.34(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.36(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(18) . ?
C46 H46 0.9300 . ?
C47 C48 1.457(16) . ?
C48 C49 1.376(17) . ?
C49 C50 1.35(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.34(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.384(19) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.369(18) . ?
C53 H53 0.9300 . ?
C54 C55 1.35(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.37(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.406(18) . ?
C56 H56 0.9300 . ?
C57 C58 1.40(2) . ?
C58 C59 1.357(19) . ?
C59 C60 1.38(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.39(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(18) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

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
N2 Cd1 N1 69.7(4) . . ?
N2 Cd1 O15 83.9(3) . . ?
N1 Cd1 O15 129.7(3) . . ?
N2 Cd1 O13 130.6(4) . . ?
N1 Cd1 O13 90.2(4) . . ?
O15 Cd1 O13 75.2(3) . . ?
N2 Cd1 O1 94.9(3) . . ?
N1 Cd1 O1 84.4(3) . . ?
O15 Cd1 O1 141.7(2) . . ?
O13 Cd1 O1 128.5(3) . . ?
N2 Cd1 O2 101.7(3) . . ?
N1 Cd1 O2 137.6(3) . . ?
O15 Cd1 O2 88.3(2) . . ?
O13 Cd1 O2 121.4(4) . . ?
O1 Cd1 O2 54.3(2) . . ?
N2 Cd1 O14 158.8(4) . . ?
N1 Cd1 O14 89.5(4) . . ?
O15 Cd1 O14 113.9(3) . . ?
O13 Cd1 O14 50.5(4) . . ?
O1 Cd1 O14 78.3(3) . . ?
O2 Cd1 O14 90.7(3) . . ?
O16 Cd2 O4 95.2(3) . . ?
O16 Cd2 N4 158.7(3) . . ?
O4 Cd2 N4 95.3(3) . . ?
O16 Cd2 N3 90.5(3) . . ?
O4 Cd2 N3 142.6(3) . . ?
N4 Cd2 N3 70.1(3) . . ?
O16 Cd2 O8 79.8(2) . 2_675 ?
O4 Cd2 O8 115.8(3) . 2_675 ?
N4 Cd2 O8 111.9(3) . 2_675 ?
N3 Cd2 O8 101.6(3) . 2_675 ?
O16 Cd2 O9 120.0(3) . 2_675 ?
O4 Cd2 O9 77.7(3) . 2_675 ?
N4 Cd2 O9 80.4(3) . 2_675 ?
N3 Cd2 O9 130.0(3) . 2_675 ?
O8 Cd2 O9 53.4(3) 2_675 2_675 ?
O16 Cd2 O3 87.7(2) . . ?
O4 Cd2 O3 54.2(2) . . ?
N4 Cd2 O3 83.6(3) . . ?
N3 Cd2 O3 89.3(3) . . ?
O8 Cd2 O3 163.3(3) 2_675 . ?
O9 Cd2 O3 127.2(3) 2_675 . ?
O17 Cd3 O10 99.7(3) . 1_444 ?
O17 Cd3 N6 161.5(3) . . ?
O10 Cd3 N6 98.1(3) 1_444 . ?
O17 Cd3 N5 94.1(3) . . ?
O10 Cd3 N5 137.7(3) 1_444 . ?
N6 Cd3 N5 69.1(4) . . ?
O17 Cd3 O7 101.0(3) . . ?
O10 Cd3 O7 80.0(2) 1_444 . ?
N6 Cd3 O7 87.0(3) . . ?
N5 Cd3 O7 136.1(3) . . ?
O17 Cd3 O6 89.0(3) . . ?
O10 Cd3 O6 133.2(2) 1_444 . ?
N6 Cd3 O6 82.4(3) . . ?
N5 Cd3 O6 86.4(3) . . ?
O7 Cd3 O6 53.2(2) . . ?
O17 Cd3 O11 90.0(2) . 1_444 ?
O10 Cd3 O11 53.5(2) 1_444 1_444 ?
N6 Cd3 O11 96.5(3) . 1_444 ?
N5 Cd3 O11 86.9(3) . 1_444 ?
O7 Cd3 O11 133.5(2) . 1_444 ?
O6 Cd3 O11 173.2(2) . 1_444 ?
C33 N1 C37 120.1(12) . . ?
C33 N1 Cd1 121.5(9) . . ?
C37 N1 Cd1 117.4(9) . . ?
C38 N2 C42 119.1(11) . . ?
C38 N2 Cd1 118.0(9) . . ?
C42 N2 Cd1 122.6(8) . . ?
C43 N3 C47 119.3(10) . . ?
C43 N3 Cd2 123.8(8) . . ?
C47 N3 Cd2 116.7(7) . . ?
C48 N4 C52 117.4(11) . . ?
C48 N4 Cd2 118.1(7) . . ?
C52 N4 Cd2 124.3(9) . . ?
C57 N5 C53 120.6(11) . . ?
C57 N5 Cd3 116.5(9) . . ?
C53 N5 Cd3 123.0(8) . . ?
C58 N6 C62 119.7(12) . . ?
C58 N6 Cd3 116.9(10) . . ?
C62 N6 Cd3 122.3(8) . . ?
C1 O1 Cd1 91.6(6) . . ?
C1 O2 Cd1 91.9(6) . . ?
C5 O3 Cd2 87.7(6) . . ?
C5 O4 Cd2 95.1(7) . . ?
C10 O5 C9 118.9(7) . . ?
C12 O6 Cd3 90.8(6) . . ?
C12 O7 Cd3 93.4(6) . . ?
C17 O8 Cd2 92.5(7) . 2_675 ?
C17 O9 Cd2 89.9(6) . 2_675 ?
C21 O10 Cd3 97.2(6) . 1_666 ?
C21 O11 Cd3 87.5(5) . 1_666 ?
C26 O12 C25 122.9(12) . . ?
C28 O13 Cd1 96.8(12) . . ?
C28 O14 Cd1 88.6(11) . . ?
Cd1 O15 H1W 105.4 . . ?
Cd1 O15 H2W 128.8 . . ?
H1W O15 H2W 116.4 . . ?
Cd2 O16 H3W 119.2 . . ?
Cd2 O16 H4W 134.1 . . ?
H3W O16 H4W 92.0 . . ?
Cd3 O17 H5W 123.9 . . ?
Cd3 O17 H6W 129.2 . . ?
H5W O17 H6W 104.2 . . ?
H7W O18 H8W 143.5 . . ?
H9W O19 H10W 95.6 . . ?
O2 C1 O1 122.0(9) . . ?
O2 C1 C2 120.9(9) . . ?
O1 C1 C2 117.1(9) . . ?
O2 C1 Cd1 61.2(5) . . ?
O1 C1 Cd1 60.9(5) . . ?
C2 C1 Cd1 173.5(6) . . ?
C3 C2 C8 120.2(8) . . ?
C3 C2 C1 120.6(9) . . ?
C8 C2 C1 119.1(8) . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C6 119.2(8) . . ?
C3 C4 C5 119.6(9) . . ?
C6 C4 C5 121.1(8) . . ?
O4 C5 O3 122.3(10) . . ?
O4 C5 C4 118.1(10) . . ?
O3 C5 C4 119.6(9) . . ?
O4 C5 Cd2 57.8(5) . . ?
O3 C5 Cd2 65.1(5) . . ?
C4 C5 Cd2 169.3(6) . . ?
C7 C6 C4 121.5(8) . . ?
C7 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
C6 C7 C8 118.9(9) . . ?
C6 C7 C9 122.4(8) . . ?
C8 C7 C9 118.5(8) . . ?
C2 C8 C7 119.7(9) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O5 C9 C7 111.6(8) . . ?
O5 C9 H9A 109.3 . . ?
C7 C9 H9A 109.3 . . ?
O5 C9 H9B 109.3 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O5 C10 C16 123.9(10) . . ?
O5 C10 C11 114.4(8) . . ?
C16 C10 C11 121.6(9) . . ?
C10 C11 C13 117.6(9) . . ?
C10 C11 C12 124.4(8) . . ?
C13 C11 C12 117.9(9) . . ?
O6 C12 O7 121.5(9) . . ?
O6 C12 C11 118.4(9) . . ?
O7 C12 C11 120.1(10) . . ?
O6 C12 Cd3 62.7(5) . . ?
O7 C12 Cd3 59.6(5) . . ?
C11 C12 Cd3 168.0(7) . . ?
C14 C13 C11 121.6(11) . . ?
C14 C13 H13 119.2 . . ?
C11 C13 H13 119.2 . . ?
C15 C14 C13 118.3(11) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 123.4(11) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C10 117.3(11) . . ?
C15 C16 H16 121.4 . . ?
C10 C16 H16 121.4 . . ?
O9 C17 O8 123.3(10) . . ?
O9 C17 C18 117.5(10) . . ?
O8 C17 C18 119.1(11) . . ?
O9 C17 Cd2 63.3(5) . 2_675 ?
O8 C17 Cd2 60.6(5) . 2_675 ?
C18 C17 Cd2 175.6(8) . 2_675 ?
C24 C18 C19 119.6(9) . . ?
C24 C18 C17 119.8(9) . . ?
C19 C18 C17 120.6(10) . . ?
C18 C19 C20 120.5(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C22 C20 C19 119.3(9) . . ?
C22 C20 C21 119.9(8) . . ?
C19 C20 C21 120.8(8) . . ?
O10 C21 O11 121.5(9) . . ?
O10 C21 C20 118.6(9) . . ?
O11 C21 C20 119.8(8) . . ?
C20 C22 C23 121.7(11) . . ?
C20 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 117.7(13) . . ?
C22 C23 C25 117.4(14) . . ?
C24 C23 C25 124.8(14) . . ?
C18 C24 C23 121.1(11) . . ?
C18 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C25 O12 108.9(14) . . ?
C23 C25 H25A 109.9 . . ?
O12 C25 H25A 109.9 . . ?
C23 C25 H25B 109.9 . . ?
O12 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O12 C26 C27 115.2(16) . . ?
O12 C26 C32 119.9(14) . . ?
C27 C26 C32 124.8(17) . . ?
C29 C27 C26 116.5(15) . . ?
C29 C27 C28 120.5(14) . . ?
C26 C27 C28 121.7(17) . . ?
O14 C28 O13 123.3(19) . . ?
O14 C28 C27 120.4(18) . . ?
O13 C28 C27 115.3(18) . . ?
C27 C29 C30 120.2(8) . . ?
C27 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C26 116.1(9) . . ?
C31 C32 H32 121.9 . . ?
C26 C32 H32 121.9 . . ?
N1 C33 C34 122.1(15) . . ?
N1 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 117.2(17) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.6(18) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
N1 C37 C36 120.1(16) . . ?
N1 C37 C38 117.0(12) . . ?
C36 C37 C38 122.9(15) . . ?
N2 C38 C39 120.4(14) . . ?
N2 C38 C37 116.9(12) . . ?
C39 C38 C37 122.8(14) . . ?
C40 C39 C38 116.9(15) . . ?
C40 C39 H39 121.6 . . ?
C38 C39 H39 121.6 . . ?
C39 C40 C41 123.6(15) . . ?
C39 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C40 C41 C42 116.6(15) . . ?
C40 C41 H41 121.7 . . ?
C42 C41 H41 121.7 . . ?
N2 C42 C41 123.5(13) . . ?
N2 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
N3 C43 C44 123.3(13) . . ?
N3 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C45 C44 C43 117.9(16) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 121.0(17) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C47 119.7(16) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N3 C47 C46 118.6(12) . . ?
N3 C47 C48 116.9(11) . . ?
C46 C47 C48 124.5(13) . . ?
N4 C48 C49 122.1(13) . . ?
N4 C48 C47 117.7(10) . . ?
C49 C48 C47 120.2(14) . . ?
C50 C49 C48 119.4(17) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 120.4(17) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 118.0(15) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
N4 C52 C51 122.6(15) . . ?
N4 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
N5 C53 C54 124.5(14) . . ?
N5 C53 H53 117.7 . . ?
C54 C53 H53 117.7 . . ?
C55 C54 C53 115.1(17) . . ?
C55 C54 H54 122.4 . . ?
C53 C54 H54 122.4 . . ?
C54 C55 C56 122.4(16) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C57 119.5(16) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.3 . . ?
N5 C57 C58 118.9(12) . . ?
N5 C57 C56 117.8(15) . . ?
C58 C57 C56 123.2(14) . . ?
N6 C58 C59 121.5(17) . . ?
N6 C58 C57 117.8(13) . . ?
C59 C58 C57 120.5(16) . . ?
C58 C59 C60 118.6(16) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C59 C60 C61 121.5(15) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C62 C61 C60 115.5(16) . . ?
C62 C61 H61 122.2 . . ?
C60 C61 H61 122.2 . . ?
N6 C62 C61 123.1(14) . . ?
N6 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?

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
Cd1 O2 C1 O1 4.7(10) . . . . ?
Cd1 O2 C1 C2 -173.0(7) . . . . ?
Cd1 O1 C1 O2 -4.8(10) . . . . ?
Cd1 O1 C1 C2 173.0(7) . . . . ?
O2 C1 C2 C3 179.9(8) . . . . ?
O1 C1 C2 C3 2.1(12) . . . . ?
O2 C1 C2 C8 -3.2(13) . . . . ?
O1 C1 C2 C8 179.0(8) . . . . ?
C8 C2 C3 C4 1.1(12) . . . . ?
C1 C2 C3 C4 178.0(7) . . . . ?
C2 C3 C4 C6 -2.1(13) . . . . ?
C2 C3 C4 C5 -178.1(8) . . . . ?
Cd2 O4 C5 O3 10.0(10) . . . . ?
Cd2 O4 C5 C4 -168.6(7) . . . . ?
Cd2 O3 C5 O4 -9.3(10) . . . . ?
Cd2 O3 C5 C4 169.2(8) . . . . ?
C3 C4 C5 O4 171.6(8) . . . . ?
C6 C4 C5 O4 -4.3(14) . . . . ?
C3 C4 C5 O3 -7.0(13) . . . . ?
C6 C4 C5 O3 177.1(8) . . . . ?
C3 C4 C5 Cd2 107(4) . . . . ?
C6 C4 C5 Cd2 -69(4) . . . . ?
C3 C4 C6 C7 2.6(14) . . . . ?
C5 C4 C6 C7 178.6(8) . . . . ?
C4 C6 C7 C8 -2.1(14) . . . . ?
C4 C6 C7 C9 -178.0(9) . . . . ?
C3 C2 C8 C7 -0.5(13) . . . . ?
C1 C2 C8 C7 -177.5(8) . . . . ?
C6 C7 C8 C2 1.0(13) . . . . ?
C9 C7 C8 C2 177.1(8) . . . . ?
C10 O5 C9 C7 -73.5(11) . . . . ?
C6 C7 C9 O5 -23.4(14) . . . . ?
C8 C7 C9 O5 160.7(8) . . . . ?
C9 O5 C10 C16 -9.0(14) . . . . ?
C9 O5 C10 C11 168.6(8) . . . . ?
O5 C10 C11 C13 177.5(9) . . . . ?
C16 C10 C11 C13 -4.8(15) . . . . ?
O5 C10 C11 C12 1.8(14) . . . . ?
C16 C10 C11 C12 179.5(10) . . . . ?
Cd3 O6 C12 O7 10.5(10) . . . . ?
Cd3 O6 C12 C11 -166.5(8) . . . . ?
Cd3 O7 C12 O6 -10.9(11) . . . . ?
Cd3 O7 C12 C11 166.2(7) . . . . ?
C10 C11 C12 O6 -133.4(10) . . . . ?
C13 C11 C12 O6 50.9(13) . . . . ?
C10 C11 C12 O7 49.5(14) . . . . ?
C13 C11 C12 O7 -126.2(10) . . . . ?
C10 C11 C12 Cd3 135(3) . . . . ?
C13 C11 C12 Cd3 -41(4) . . . . ?
C10 C11 C13 C14 2.8(16) . . . . ?
C12 C11 C13 C14 178.8(11) . . . . ?
C11 C13 C14 C15 -0.7(19) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C10 -2.3(19) . . . . ?
O5 C10 C16 C15 -178.0(10) . . . . ?
C11 C10 C16 C15 4.5(16) . . . . ?
Cd2 O9 C17 O8 -9.0(12) 2_675 . . . ?
Cd2 O9 C17 C18 175.2(9) 2_675 . . . ?
Cd2 O8 C17 O9 9.2(13) 2_675 . . . ?
Cd2 O8 C17 C18 -175.0(9) 2_675 . . . ?
O9 C17 C18 C24 175.5(11) . . . . ?
O8 C17 C18 C24 -0.5(17) . . . . ?
O9 C17 C18 C19 -5.5(16) . . . . ?
O8 C17 C18 C19 178.5(10) . . . . ?
C24 C18 C19 C20 -0.7(16) . . . . ?
C17 C18 C19 C20 -179.7(9) . . . . ?
C18 C19 C20 C22 0.4(16) . . . . ?
C18 C19 C20 C21 -177.1(10) . . . . ?
Cd3 O10 C21 O11 4.6(11) 1_666 . . . ?
Cd3 O10 C21 C20 -173.3(8) 1_666 . . . ?
Cd3 O11 C21 O10 -4.2(10) 1_666 . . . ?
Cd3 O11 C21 C20 173.7(8) 1_666 . . . ?
C22 C20 C21 O10 -13.8(15) . . . . ?
C19 C20 C21 O10 163.6(10) . . . . ?
C22 C20 C21 O11 168.2(10) . . . . ?
C19 C20 C21 O11 -14.3(15) . . . . ?
C19 C20 C22 C23 2(2) . . . . ?
C21 C20 C22 C23 179.1(13) . . . . ?
C20 C22 C23 C24 -3(2) . . . . ?
C20 C22 C23 C25 173.6(14) . . . . ?
C19 C18 C24 C23 -1(2) . . . . ?
C17 C18 C24 C23 178.0(13) . . . . ?
C22 C23 C24 C18 3(2) . . . . ?
C25 C23 C24 C18 -173.7(15) . . . . ?
C22 C23 C25 O12 160.6(14) . . . . ?
C24 C23 C25 O12 -23(2) . . . . ?
C26 O12 C25 C23 -86.1(18) . . . . ?
C25 O12 C26 C27 -175.6(14) . . . . ?
C25 O12 C26 C32 1(2) . . . . ?
O12 C26 C27 C29 -171.4(15) . . . . ?
C32 C26 C27 C29 12(3) . . . . ?
O12 C26 C27 C28 -5(3) . . . . ?
C32 C26 C27 C28 179.2(17) . . . . ?
Cd1 O14 C28 O13 9(2) . . . . ?
Cd1 O14 C28 C27 176.3(17) . . . . ?
Cd1 O13 C28 O14 -10(2) . . . . ?
Cd1 O13 C28 C27 -177.6(14) . . . . ?
C29 C27 C28 O14 88(3) . . . . ?
C26 C27 C28 O14 -78(3) . . . . ?
C29 C27 C28 O13 -103(2) . . . . ?
C26 C27 C28 O13 91(2) . . . . ?
C26 C27 C29 C30 -18(2) . . . . ?
C28 C27 C29 C30 174.7(14) . . . . ?
C27 C29 C30 C31 12.8(16) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C26 -5.9(15) . . . . ?
O12 C26 C32 C31 -176.2(12) . . . . ?
C27 C26 C32 C31 0(2) . . . . ?
C37 N1 C33 C34 2(2) . . . . ?
Cd1 N1 C33 C34 -166.5(12) . . . . ?
N1 C33 C34 C35 -3(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C33 N1 C37 C36 1.8(19) . . . . ?
Cd1 N1 C37 C36 170.3(11) . . . . ?
C33 N1 C37 C38 -177.9(11) . . . . ?
Cd1 N1 C37 C38 -9.3(13) . . . . ?
C35 C36 C37 N1 -4(2) . . . . ?
C35 C36 C37 C38 176.0(16) . . . . ?
C42 N2 C38 C39 -2.8(17) . . . . ?
Cd1 N2 C38 C39 171.2(9) . . . . ?
C42 N2 C38 C37 177.5(10) . . . . ?
Cd1 N2 C38 C37 -8.6(13) . . . . ?
N1 C37 C38 N2 11.9(15) . . . . ?
C36 C37 C38 N2 -167.7(12) . . . . ?
N1 C37 C38 C39 -167.8(11) . . . . ?
C36 C37 C38 C39 13(2) . . . . ?
N2 C38 C39 C40 1(2) . . . . ?
C37 C38 C39 C40 -179.4(13) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C38 N2 C42 C41 1.9(18) . . . . ?
Cd1 N2 C42 C41 -171.8(9) . . . . ?
C40 C41 C42 N2 1(2) . . . . ?
C47 N3 C43 C44 -1(2) . . . . ?
Cd2 N3 C43 C44 175.5(15) . . . . ?
N3 C43 C44 C45 -1(3) . . . . ?
C43 C44 C45 C46 3(4) . . . . ?
C44 C45 C46 C47 -3(4) . . . . ?
C43 N3 C47 C46 1(2) . . . . ?
Cd2 N3 C47 C46 -175.9(14) . . . . ?
C43 N3 C47 C48 -177.9(12) . . . . ?
Cd2 N3 C47 C48 5.3(15) . . . . ?
C45 C46 C47 N3 1(3) . . . . ?
C45 C46 C47 C48 179.9(19) . . . . ?
C52 N4 C48 C49 -2(2) . . . . ?
Cd2 N4 C48 C49 173.9(13) . . . . ?
C52 N4 C48 C47 178.5(11) . . . . ?
Cd2 N4 C48 C47 -5.8(16) . . . . ?
N3 C47 C48 N4 0.3(19) . . . . ?
C46 C47 C48 N4 -178.5(16) . . . . ?
N3 C47 C48 C49 -179.5(14) . . . . ?
C46 C47 C48 C49 2(3) . . . . ?
N4 C48 C49 C50 3(3) . . . . ?
C47 C48 C49 C50 -177.5(19) . . . . ?
C48 C49 C50 C51 -3(4) . . . . ?
C49 C50 C51 C52 2(4) . . . . ?
C48 N4 C52 C51 1(2) . . . . ?
Cd2 N4 C52 C51 -174.6(12) . . . . ?
C50 C51 C52 N4 -1(3) . . . . ?
C57 N5 C53 C54 -1(3) . . . . ?
Cd3 N5 C53 C54 179.5(15) . . . . ?
N5 C53 C54 C55 -1(3) . . . . ?
C53 C54 C55 C56 3(4) . . . . ?
C54 C55 C56 C57 -2(4) . . . . ?
C53 N5 C57 C58 179.1(16) . . . . ?
Cd3 N5 C57 C58 -1.6(18) . . . . ?
C53 N5 C57 C56 3(2) . . . . ?
Cd3 N5 C57 C56 -178.1(11) . . . . ?
C55 C56 C57 N5 -1(3) . . . . ?
C55 C56 C57 C58 -178(2) . . . . ?
C62 N6 C58 C59 3(3) . . . . ?
Cd3 N6 C58 C59 -165.4(17) . . . . ?
C62 N6 C58 C57 178.3(16) . . . . ?
Cd3 N6 C58 C57 10(2) . . . . ?
N5 C57 C58 N6 -6(3) . . . . ?
C56 C57 C58 N6 170.7(16) . . . . ?
N5 C57 C58 C59 169.8(17) . . . . ?
C56 C57 C58 C59 -14(3) . . . . ?
N6 C58 C59 C60 -3(4) . . . . ?
C57 C58 C59 C60 -179(2) . . . . ?
C58 C59 C60 C61 1(4) . . . . ?
C59 C60 C61 C62 1(3) . . . . ?
C58 N6 C62 C61 0(3) . . . . ?
Cd3 N6 C62 C61 167.4(14) . . . . ?
C60 C61 C62 N6 -2(3) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.117


# start Validation Reply Form
_vrf_PLAT241_I                   
;
PROBLEM: High \"i?1/2\"i?1/2MainMol\"i?1/2\"i?1/2 Ueq as Compared to Neighbors of C46 Check
RESPONSE: Due to the vibration of the bipy ligand.
;
_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02131 Ang.
RESPONSE: Due to the vibration of the bipy ligand.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 28 Note
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing srtong reflections appeared to be very strong and were
treated as overflows.
;
# end Validation Reply Form
