# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_zxy-a
_audit_block_doi                 10.5517/cc1k4bnp
_database_code_depnum_ccdc_archive 'CCDC 1434142'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H50 Cd2 N4 O9'
_chemical_formula_weight         1363.98

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.849(3)
_cell_length_b                   14.724(3)
_cell_length_c                   22.987(5)
_cell_angle_alpha                88.25(3)
_cell_angle_beta                 74.38(3)
_cell_angle_gamma                87.86(3)
_cell_volume                     4510.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43926
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             20264
_reflns_number_gt                9097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20264
_refine_ls_number_parameters     1070
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1982
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C83 C 0.9484(18) 0.5819(13) 0.2020(7) 0.087(7) Uani 0.53(2) 1 d PU A 1
H83 H 0.9547 0.5288 0.1802 0.104 Uiso 0.53(2) 1 calc PR A 1
Cd1 Cd 0.31679(4) 1.06089(3) 0.098518(18) 0.04639(16) Uani 1 1 d U . .
Cd2 Cd 0.20572(4) 1.95482(3) 0.447613(19) 0.05167(17) Uani 1 1 d U . .
O1 O 0.2585(4) 1.0880(3) 0.0145(2) 0.0743(12) Uani 1 1 d U . .
O2 O 0.3613(4) 0.9702(3) 0.00076(18) 0.0666(11) Uani 1 1 d U . .
O3 O 0.1595(4) 1.0247(4) -0.4560(2) 0.0833(16) Uani 1 1 d U . .
O4 O 0.2531(5) 0.9005(4) -0.4679(2) 0.0979(19) Uani 1 1 d U . .
O5 O 0.2457(5) 1.1995(3) 0.1286(3) 0.1043(16) Uani 1 1 d U . .
O6 O 0.2843(5) 1.1320(4) 0.2045(2) 0.1025(17) Uani 1 1 d U . .
O7 O 0.296(2) 1.845(2) 0.380(2) 0.134(14) Uani 0.50(5) 1 d PU B 1
O8 O 0.1428(5) 1.8254(3) 0.4242(3) 0.110(2) Uani 1 1 d U B .
N1 N 1.0948(4) 0.0543(3) 0.4163(2) 0.0577(14) Uani 1 1 d U . .
N2 N 0.3292(5) 0.0582(4) 0.4085(3) 0.0734(18) Uani 1 1 d U . .
N3 N 1.1881(4) 0.9578(4) 0.1400(3) 0.0660(16) Uani 1 1 d U . .
N4 N 0.4134(4) 0.9531(3) 0.1361(2) 0.0549(12) Uani 1 1 d U . .
O9 O 0.4679(4) 1.1352(3) 0.0558(2) 0.0907(12) Uani 1 1 d U . .
H1O9 H 0.4855 1.1902 0.0500 0.050(17) Uiso 1 1 d R . .
H2O9 H 0.5184 1.1016 0.0394 0.050(19) Uiso 1 1 d R . .
C1 C 0.2030(4) 1.3661(3) 0.1884(2) 0.141(5) Uani 1 1 d RU . .
H1 H 0.1803 1.3611 0.1541 0.169 Uiso 1 1 calc R . .
C2 C 0.1974(9) 1.4491(6) 0.2166(5) 0.143(5) Uani 1 1 d U . .
H2 H 0.1706 1.4993 0.2001 0.171 Uiso 1 1 calc R . .
C3 C 0.2524(11) 1.3833(6) 0.2940(5) 0.171(6) Uani 1 1 d U . .
H3 H 0.2628 1.3877 0.3321 0.206 Uiso 1 1 calc R . .
C4 C 0.2274(8) 1.4610(6) 0.2651(4) 0.104(3) Uani 1 1 d U . .
C5 C 0.306(3) 1.5766(19) 0.3095(16) 0.160(16) Uani 0.340(11) 1 d PU B 1
H5 H 0.3618 1.5374 0.3026 0.192 Uiso 0.340(11) 1 calc PR B 1
C6 C 0.144(3) 1.591(2) 0.3176(15) 0.118(12) Uani 0.340(11) 1 d PU B 1
H6 H 0.0839 1.5629 0.3209 0.142 Uiso 0.340(11) 1 calc PR B 1
C7 C 0.2209(7) 1.5503(6) 0.2949(4) 0.096(2) Uani 1 1 d U . .
C8 C 0.2432(7) 1.2913(5) 0.2125(4) 0.085(2) Uani 1 1 d U . .
C9 C 0.2625(9) 1.2981(6) 0.2671(5) 0.141(4) Uani 1 1 d U . .
H9 H 0.2821 1.2469 0.2863 0.169 Uiso 1 1 calc R . .
C10 C 0.309(2) 1.6689(17) 0.3368(15) 0.136(13) Uani 0.340(11) 1 d PU B 1
H10 H 0.3663 1.6913 0.3446 0.164 Uiso 0.340(11) 1 calc PR B 1
C11 C 0.139(3) 1.6838(19) 0.3406(13) 0.091(8) Uani 0.340(11) 1 d PU B 1
H11 H 0.0787 1.7169 0.3488 0.109 Uiso 0.340(11) 1 calc PR B 1
C12 C 0.2128(7) 1.7184(5) 0.3491(4) 0.083(2) Uani 1 1 d U . .
C13 C 1.0950(6) 0.0612(5) 0.3602(3) 0.077(2) Uani 1 1 d U . .
H13 H 1.1282 0.0154 0.3347 0.092 Uiso 1 1 calc R . .
C14 C 1.0504(6) 0.1302(5) 0.3353(3) 0.081(2) Uani 1 1 d U . .
H14 H 1.0540 0.1304 0.2943 0.098 Uiso 1 1 calc R . .
C15 C 0.9998(5) 0.2003(4) 0.3710(3) 0.0627(16) Uani 1 1 d U . .
C16 C 0.9941(6) 0.1890(5) 0.4322(3) 0.076(2) Uani 1 1 d U . .
H16 H 0.9581 0.2316 0.4594 0.092 Uiso 1 1 calc R . .
C17 C 1.0404(6) 0.1163(5) 0.4529(3) 0.074(2) Uani 1 1 d U . .
H17 H 1.0337 0.1100 0.4942 0.089 Uiso 1 1 calc R . .
C18 C 0.9507(6) 0.2798(5) 0.3466(3) 0.0674(16) Uani 1 1 d U . .
C20 C 0.358(4) 0.075(4) 0.3512(18) 0.094(14) Uani 0.48(3) 1 d PU C 1
H20 H 0.3336 0.0403 0.3255 0.113 Uiso 0.48(3) 1 calc PR C 1
C21 C 0.421(2) 0.1415(19) 0.3275(11) 0.064(5) Uani 0.48(3) 1 d PU C 1
H21 H 0.4445 0.1471 0.2857 0.077 Uiso 0.48(3) 1 calc PR C 1
C22 C 0.4532(6) 0.2061(5) 0.3658(3) 0.076(2) Uani 1 1 d U . .
C23 C 0.433(5) 0.179(4) 0.4232(15) 0.269(6) Uani 0.48(3) 1 d PU C 1
H23 H 0.4653 0.2054 0.4489 0.323 Uiso 0.48(3) 1 calc PR C 1
C24 C 0.361(3) 0.110(3) 0.4459(13) 0.128(16) Uani 0.48(3) 1 d PU C 1
H24 H 0.3357 0.1014 0.4874 0.154 Uiso 0.48(3) 1 calc PR C 1
C25 C 1.1660(8) 0.8962(7) 0.1050(4) 0.132(5) Uani 1 1 d U . .
H25 H 1.1957 0.8998 0.0636 0.158 Uiso 1 1 calc R . .
C26 C 1.1007(8) 0.8268(6) 0.1274(4) 0.118(4) Uani 1 1 d U . .
H26 H 1.0837 0.7884 0.1005 0.142 Uiso 1 1 calc R . .
C27 C 1.0609(5) 0.8133(4) 0.1875(3) 0.0604(16) Uani 1 1 d U A .
C28 C 1.0846(6) 0.8782(5) 0.2232(3) 0.083(2) Uani 1 1 d U . .
H28 H 1.0577 0.8755 0.2649 0.099 Uiso 1 1 calc R . .
C29 C 1.1474(6) 0.9459(5) 0.1974(3) 0.082(2) Uani 1 1 d U . .
H29 H 1.1623 0.9874 0.2232 0.098 Uiso 1 1 calc R . .
C30 C 0.9966(5) 0.7349(4) 0.2107(3) 0.0622(16) Uani 1 1 d U . .
C32 C 1.0148(17) 0.6527(12) 0.1784(8) 0.089(6) Uani 0.53(2) 1 d PU A 1
H32 H 1.0675 0.6458 0.1437 0.107 Uiso 0.53(2) 1 calc PR A 1
C33 C 0.3039(5) 1.0261(5) -0.0169(3) 0.0600(15) Uani 1 1 d U . .
C34 C 0.2328(6) 1.0797(6) -0.1031(3) 0.083(2) Uani 1 1 d U . .
H34 H 0.2038 1.1291 -0.0797 0.100 Uiso 1 1 calc R . .
C35 C 0.2179(7) 1.0739(5) -0.1604(3) 0.081(2) Uani 1 1 d U . .
H35 H 0.1824 1.1195 -0.1754 0.098 Uiso 1 1 calc R . .
C36 C 0.2879(5) 1.0169(5) -0.0794(3) 0.0615(15) Uani 1 1 d U . .
C37 C 0.3268(6) 0.9436(6) -0.1137(3) 0.086(2) Uani 1 1 d U . .
H37 H 0.3654 0.9003 -0.0990 0.103 Uiso 1 1 calc R . .
C38 C 0.3108(6) 0.9315(6) -0.1699(3) 0.092(3) Uani 1 1 d U . .
H38 H 0.3353 0.8793 -0.1915 0.110 Uiso 1 1 calc R . .
C39 C 0.236(2) 1.0672(14) -0.2907(9) 0.083(8) Uani 0.47(3) 1 d PU D 1
H39 H 0.2412 1.1241 -0.2754 0.100 Uiso 0.47(3) 1 calc PR D 1
C40 C 0.258(5) 0.898(2) -0.2826(18) 0.132(11) Uani 0.47(3) 1 d PU D 1
H40 H 0.2794 0.8465 -0.2646 0.159 Uiso 0.47(3) 1 calc PR D 1
C41 C 0.2568(6) 0.9992(5) -0.1941(3) 0.0686(19) Uani 1 1 d U D .
C42 C 0.2439(6) 0.9899(5) -0.2553(3) 0.075(2) Uani 1 1 d U . .
C43 C 0.5170(6) 0.2849(5) 0.3423(4) 0.0764(19) Uani 1 1 d U C .
C44 C 0.6300(15) 0.3966(11) 0.3570(6) 0.083(5) Uani 0.588(19) 1 d PU C 1
H44 H 0.6640 0.4208 0.3824 0.100 Uiso 0.588(19) 1 calc PR C 1
C45 C 0.6435(6) 0.4312(5) 0.3013(4) 0.0684(15) Uani 1 1 d U . .
C46 C 0.5659(16) 0.3244(11) 0.3780(6) 0.091(7) Uani 0.588(19) 1 d PU C 1
H46 H 0.5566 0.3031 0.4176 0.109 Uiso 0.588(19) 1 calc PR C 1
C47 C 0.6023(16) 0.3816(13) 0.2615(8) 0.101(6) Uani 0.588(19) 1 d PU C 1
H47 H 0.6181 0.3986 0.2208 0.121 Uiso 0.588(19) 1 calc PR C 1
C48 C 0.5394(18) 0.3089(14) 0.2813(8) 0.118(8) Uani 0.588(19) 1 d PU C 1
H48 H 0.5134 0.2775 0.2547 0.142 Uiso 0.588(19) 1 calc PR C 1
C49 C 0.7100(6) 0.5105(5) 0.2791(4) 0.0773(19) Uani 1 1 d U C .
C50 C 0.8067(6) 0.5077(4) 0.2797(4) 0.0759(18) Uani 1 1 d U . .
C51 C 0.8576(6) 0.4284(5) 0.3040(4) 0.0706(16) Uani 1 1 d U C .
C54 C 0.8720(6) 0.5881(4) 0.2577(3) 0.0667(15) Uani 1 1 d U A .
C56 C 0.7033(12) 0.6179(8) 0.1924(6) 0.087(4) Uani 0.619(11) 1 d PU C 1
H56 H 0.7617 0.5895 0.1695 0.104 Uiso 0.619(11) 1 calc PR C 1
C57 C 0.6592(6) 0.5888(5) 0.2552(4) 0.0705(16) Uani 1 1 d U . .
C58 C 0.2092(6) 0.9674(5) -0.4368(3) 0.0672(19) Uani 1 1 d U . .
C59 C 0.2218(6) 0.9735(5) -0.3736(3) 0.0704(18) Uani 1 1 d U . .
C60 C 0.221(3) 1.0619(14) -0.3501(10) 0.096(9) Uani 0.47(3) 1 d PU D 1
H60 H 0.2119 1.1140 -0.3721 0.115 Uiso 0.47(3) 1 calc PR D 1
C61 C 0.234(2) 0.898(2) -0.3403(13) 0.091(8) Uani 0.47(3) 1 d PU D 1
H61 H 0.2257 0.8417 -0.3557 0.109 Uiso 0.47(3) 1 calc PR D 1
C62 C 0.2127(7) 1.8064(5) 0.3804(4) 0.091(3) Uani 1 1 d U B .
C63 C 0.4631(6) 0.8871(5) 0.1022(3) 0.080(2) Uani 1 1 d U . .
H63 H 0.4625 0.8872 0.0618 0.096 Uiso 1 1 calc R . .
C64 C 0.4191(7) 0.9526(5) 0.1924(3) 0.087(3) Uani 1 1 d U . .
H64 H 0.3880 1.0006 0.2165 0.104 Uiso 1 1 calc R . .
C65 C 0.4679(7) 0.8858(5) 0.2183(3) 0.098(3) Uani 1 1 d U . .
H65 H 0.4692 0.8889 0.2585 0.117 Uiso 1 1 calc R . .
C66 C 0.5150(6) 0.8191(5) 0.1226(3) 0.084(2) Uani 1 1 d U . .
H66 H 0.5508 0.7759 0.0959 0.100 Uiso 1 1 calc R . .
C67 C 0.5154(5) 0.8133(4) 0.1825(3) 0.0593(15) Uani 1 1 d U C .
C68 C 0.5673(6) 0.7359(5) 0.2098(3) 0.0662(16) Uani 1 1 d U . .
C69 C 0.6592(13) 0.6850(8) 0.1686(6) 0.089(5) Uani 0.619(11) 1 d PU C 1
H69 H 0.6829 0.7013 0.1279 0.107 Uiso 0.619(11) 1 calc PR C 1
C70 C 0.5380(12) 0.7043(11) 0.2653(7) 0.106(6) Uani 0.619(11) 1 d PU C 1
H70 H 0.4840 0.7330 0.2922 0.128 Uiso 0.619(11) 1 calc PR C 1
C71 C 0.2582(7) 1.1990(5) 0.1801(4) 0.0848(19) Uani 1 1 d U . .
C72 C 0.5846(13) 0.6296(12) 0.2851(7) 0.118(7) Uani 0.619(11) 1 d PU C 1
H72 H 0.5570 0.6087 0.3244 0.141 Uiso 0.619(11) 1 calc PR C 1
C74 C 0.8510(17) 0.3278(12) 0.3889(9) 0.084(6) Uani 0.407(9) 1 d PU C 1
H74 H 0.8242 0.3047 0.4278 0.101 Uiso 0.407(9) 1 calc PR C 1
C79 C 0.9219(16) 0.7414(13) 0.2649(8) 0.078(6) Uani 0.53(2) 1 d PU A 1
H79 H 0.9131 0.7940 0.2874 0.094 Uiso 0.53(2) 1 calc PR A 1
C81 C 0.9842(19) 0.3239(17) 0.2963(11) 0.112(10) Uani 0.407(9) 1 d PU C 1
H81 H 1.0478 0.3062 0.2731 0.135 Uiso 0.407(9) 1 calc PR C 1
C82 C 0.859(2) 0.6654(13) 0.2852(9) 0.087(7) Uani 0.53(2) 1 d PU A 1
H82 H 0.8060 0.6716 0.3199 0.104 Uiso 0.53(2) 1 calc PR A 1
C84 C 0.9364(17) 0.3945(14) 0.2728(11) 0.097(8) Uani 0.407(9) 1 d PU C 1
H84 H 0.9638 0.4162 0.2336 0.117 Uiso 0.407(9) 1 calc PR C 1
C85 C 0.807(2) 0.3981(12) 0.3701(8) 0.095(7) Uani 0.407(9) 1 d PU C 1
H85 H 0.7502 0.4275 0.3942 0.114 Uiso 0.407(9) 1 calc PR C 1
C70A C 0.6012(16) 0.7542(14) 0.2595(8) 0.062(5) Uani 0.381(11) 1 d PU C 2
H70A H 0.5916 0.8110 0.2771 0.075 Uiso 0.381(11) 1 calc PR C 2
C72A C 0.6516(16) 0.6809(13) 0.2820(9) 0.066(5) Uani 0.381(11) 1 d PU C 2
H72A H 0.6799 0.6903 0.3136 0.079 Uiso 0.381(11) 1 calc PR C 2
C69A C 0.567(2) 0.6537(13) 0.1910(10) 0.079(7) Uani 0.381(11) 1 d PU C 2
H69A H 0.5373 0.6430 0.1600 0.095 Uiso 0.381(11) 1 calc PR C 2
C56A C 0.6092(18) 0.5817(13) 0.2165(10) 0.081(7) Uani 0.381(11) 1 d PU C 2
H56A H 0.6007 0.5235 0.2044 0.098 Uiso 0.381(11) 1 calc PR C 2
C85A C 0.9115(12) 0.4328(9) 0.3417(7) 0.086(5) Uani 0.593(9) 1 d PU C 2
H85A H 0.9198 0.4906 0.3545 0.103 Uiso 0.593(9) 1 calc PR C 2
C74A C 0.9573(12) 0.3635(8) 0.3649(7) 0.087(5) Uani 0.593(9) 1 d PU C 2
H74A H 0.9926 0.3741 0.3931 0.105 Uiso 0.593(9) 1 calc PR C 2
C84A C 0.8695(13) 0.3389(10) 0.2714(7) 0.093(5) Uani 0.593(9) 1 d PU C 2
H84A H 0.8461 0.3322 0.2374 0.112 Uiso 0.593(9) 1 calc PR C 2
C81A C 0.9157(12) 0.2692(10) 0.2941(6) 0.080(4) Uani 0.593(9) 1 d PU C 2
H81A H 0.9248 0.2133 0.2752 0.096 Uiso 0.593(9) 1 calc PR C 2
C44A C 0.560(2) 0.4412(17) 0.3533(10) 0.090(8) Uani 0.412(19) 1 d PU C 2
H44A H 0.5475 0.4965 0.3728 0.108 Uiso 0.412(19) 1 calc PR C 2
C46A C 0.4974(18) 0.3700(14) 0.3749(10) 0.083(7) Uani 0.412(19) 1 d PU C 2
H46A H 0.4440 0.3760 0.4093 0.100 Uiso 0.412(19) 1 calc PR C 2
C48A C 0.5964(17) 0.2832(16) 0.2955(10) 0.076(6) Uani 0.412(19) 1 d PU C 2
H48A H 0.6121 0.2298 0.2738 0.092 Uiso 0.412(19) 1 calc PR C 2
C47A C 0.6575(17) 0.3561(14) 0.2767(12) 0.083(7) Uani 0.412(19) 1 d PU C 2
H47A H 0.7127 0.3486 0.2435 0.100 Uiso 0.412(19) 1 calc PR C 2
C23A C 0.370(2) 0.2119(15) 0.4156(14) 0.158(17) Uani 0.52(3) 1 d PU C 2
H23A H 0.3595 0.2666 0.4359 0.189 Uiso 0.52(3) 1 calc PR C 2
C24A C 0.302(3) 0.1445(18) 0.4381(15) 0.130(15) Uani 0.52(3) 1 d PU C 2
H24A H 0.2445 0.1539 0.4695 0.156 Uiso 0.52(3) 1 calc PR C 2
C20A C 0.394(3) 0.055(4) 0.359(2) 0.113(16) Uani 0.52(3) 1 d PU C 2
H20A H 0.3971 0.0041 0.3357 0.135 Uiso 0.52(3) 1 calc PR C 2
C21A C 0.465(3) 0.128(2) 0.3363(19) 0.157(17) Uani 0.52(3) 1 d PU C 2
H21A H 0.5171 0.1199 0.3016 0.188 Uiso 0.52(3) 1 calc PR C 2
C79A C 0.980(3) 0.7062(15) 0.2707(9) 0.099(9) Uani 0.47(2) 1 d PU A 2
H79A H 1.0152 0.7319 0.2950 0.118 Uiso 0.47(2) 1 calc PR A 2
C82A C 0.910(2) 0.6382(16) 0.2950(11) 0.091(8) Uani 0.47(2) 1 d PU A 2
H82A H 0.8892 0.6276 0.3366 0.109 Uiso 0.47(2) 1 calc PR A 2
C32A C 0.946(2) 0.6930(16) 0.1760(8) 0.098(10) Uani 0.47(2) 1 d PU A 2
H32A H 0.9592 0.7097 0.1353 0.118 Uiso 0.47(2) 1 calc PR A 2
C83A C 0.871(2) 0.6219(14) 0.2002(8) 0.091(8) Uani 0.47(2) 1 d PU A 2
H83A H 0.8271 0.6019 0.1792 0.109 Uiso 0.47(2) 1 calc PR A 2
C11A C 0.1532(14) 1.6488(9) 0.3762(9) 0.124(8) Uani 0.660(11) 1 d PU B 2
H11A H 0.1102 1.6580 0.4144 0.149 Uiso 0.660(11) 1 calc PR B 2
C10A C 0.2580(12) 1.7118(8) 0.2874(6) 0.109(6) Uani 0.660(11) 1 d PU B 2
H10A H 0.2862 1.7628 0.2654 0.131 Uiso 0.660(11) 1 calc PR B 2
C5A C 0.2614(13) 1.6283(9) 0.2577(7) 0.122(7) Uani 0.660(11) 1 d PU B 2
H5AA H 0.2885 1.6238 0.2162 0.147 Uiso 0.660(11) 1 calc PR B 2
C6A C 0.153(2) 1.5683(14) 0.3509(10) 0.153(11) Uani 0.660(11) 1 d PU B 2
H6A H 0.1083 1.5245 0.3704 0.184 Uiso 0.660(11) 1 calc PR B 2
C39A C 0.167(3) 1.042(3) -0.2753(11) 0.190(16) Uani 0.53(3) 1 d PU D 2
H39A H 0.1253 1.0843 -0.2503 0.228 Uiso 0.53(3) 1 calc PR D 2
C60A C 0.158(2) 1.028(3) -0.3283(9) 0.141(14) Uani 0.53(3) 1 d PU D 2
H60A H 0.1032 1.0569 -0.3382 0.169 Uiso 0.53(3) 1 calc PR D 2
C40A C 0.276(5) 0.9223(16) -0.2914(16) 0.17(2) Uani 0.53(3) 1 d PU D 2
H40A H 0.2970 0.8711 -0.2731 0.198 Uiso 0.53(3) 1 calc PR D 2
C61A C 0.283(3) 0.914(2) -0.3505(13) 0.136(15) Uani 0.53(3) 1 d PU D 2
H61A H 0.3264 0.8709 -0.3742 0.163 Uiso 0.53(3) 1 calc PR D 2
O7A O 0.251(3) 1.8747(10) 0.3495(10) 0.105(9) Uani 0.50(5) 1 d PU B 2


_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
C83 C32 1.41(2) . ?
C83 C54 1.427(18) . ?
C83 H83 0.9300 . ?
Cd1 O5 2.277(5) . ?
Cd1 O1 2.305(4) . ?
Cd1 N4 2.332(5) . ?
Cd1 O9 2.353(5) . ?
Cd1 N3 2.363(5) 1_455 ?
Cd1 O2 2.567(4) . ?
Cd1 O6 2.602(4) . ?
Cd1 C71 2.757(7) . ?
Cd2 O8 2.263(5) . ?
Cd2 N2 2.309(6) 1_575 ?
Cd2 N1 2.321(5) 1_475 ?
Cd2 O4 2.323(5) 1_566 ?
Cd2 O7 2.361(14) . ?
Cd2 O3 2.388(4) 1_566 ?
Cd2 O7A 2.493(17) . ?
Cd2 C58 2.682(7) 1_566 ?
Cd2 C62 2.698(7) . ?
O1 C33 1.225(8) . ?
O2 C33 1.256(8) . ?
O3 C58 1.216(8) . ?
O3 Cd2 2.388(4) 1_544 ?
O4 C58 1.271(8) . ?
O4 Cd2 2.323(5) 1_544 ?
O5 C71 1.241(9) . ?
O6 C71 1.213(9) . ?
O7 C62 1.30(2) . ?
O8 C62 1.224(9) . ?
N1 C13 1.290(8) . ?
N1 C17 1.328(8) . ?
N1 Cd2 2.321(5) 1_635 ?
N2 C20A 1.24(4) . ?
N2 C20 1.29(4) . ?
N2 C24 1.33(3) . ?
N2 C24A 1.45(3) . ?
N2 Cd2 2.309(6) 1_535 ?
N3 C29 1.298(8) . ?
N3 C25 1.328(9) . ?
N3 Cd1 2.363(5) 1_655 ?
N4 C63 1.316(8) . ?
N4 C64 1.317(8) . ?
O9 H1O9 0.8500 . ?
O9 H2O9 0.8500 . ?
C1 C8 1.383(9) . ?
C1 C2 1.391(9) . ?
C1 H1 0.9300 . ?
C2 C4 1.309(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(12) . ?
C3 C9 1.401(10) . ?
C3 H3 0.9300 . ?
C4 C7 1.490(10) . ?
C5 C7 1.38(3) . ?
C5 C10 1.52(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.20(4) . ?
C6 C11 1.47(4) . ?
C6 H6 0.9300 . ?
C7 C6A 1.40(2) . ?
C7 C5A 1.448(16) . ?
C8 C9 1.361(11) . ?
C8 C71 1.550(10) . ?
C9 H9 0.9300 . ?
C10 C12 1.46(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.22(3) . ?
C11 H11 0.9300 . ?
C12 C11A 1.366(17) . ?
C12 C10A 1.394(14) . ?
C12 C62 1.500(9) . ?
C13 C14 1.359(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(9) . ?
C15 C18 1.501(9) . ?
C16 C17 1.367(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C81 1.29(2) . ?
C18 C74A 1.329(14) . ?
C18 C81A 1.432(15) . ?
C18 C74 1.61(2) . ?
C20 C21 1.33(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.48(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.32(3) . ?
C22 C21A 1.33(3) . ?
C22 C23A 1.39(2) . ?
C22 C43 1.484(9) . ?
C23 C24 1.44(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.383(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.355(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(9) . ?
C27 C30 1.481(9) . ?
C28 C29 1.361(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C32A 1.37(2) . ?
C30 C79 1.393(18) . ?
C30 C79A 1.39(2) . ?
C30 C32 1.417(17) . ?
C32 H32 0.9300 . ?
C33 C36 1.520(9) . ?
C34 C36 1.370(9) . ?
C34 C35 1.391(9) . ?
C34 H34 0.9300 . ?
C35 C41 1.373(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(9) . ?
C37 C38 1.386(9) . ?
C37 H37 0.9300 . ?
C38 C41 1.412(10) . ?
C38 H38 0.9300 . ?
C39 C42 1.40(2) . ?
C39 C60 1.44(3) . ?
C39 H39 0.9300 . ?
C40 C61 1.45(3) . ?
C40 C42 1.49(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.477(10) . ?
C42 C40A 1.30(3) . ?
C42 C39A 1.46(2) . ?
C43 C48A 1.32(2) . ?
C43 C46 1.352(16) . ?
C43 C48 1.390(17) . ?
C43 C46A 1.46(2) . ?
C44 C45 1.331(15) . ?
C44 C46 1.400(17) . ?
C44 H44 0.9300 . ?
C45 C47A 1.24(2) . ?
C45 C44A 1.43(2) . ?
C45 C47 1.431(18) . ?
C45 C49 1.504(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.343(10) . ?
C49 C57 1.494(9) . ?
C50 C54 1.507(9) . ?
C50 C51 1.510(9) . ?
C51 C84 1.23(2) . ?
C51 C85A 1.294(14) . ?
C51 C84A 1.517(16) . ?
C51 C85 1.55(2) . ?
C54 C82 1.30(2) . ?
C54 C82A 1.37(2) . ?
C54 C83A 1.401(19) . ?
C56 C69 1.323(15) . ?
C56 C57 1.466(14) . ?
C56 H56 0.9300 . ?
C57 C72 1.224(15) . ?
C57 C56A 1.27(2) . ?
C57 C72A 1.49(2) . ?
C58 C59 1.514(9) . ?
C58 Cd2 2.682(7) 1_544 ?
C59 C61 1.36(3) . ?
C59 C61A 1.40(3) . ?
C59 C60A 1.42(2) . ?
C59 C60 1.42(2) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O7A 1.263(16) . ?
C63 C66 1.357(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.382(9) . ?
C64 H64 0.9300 . ?
C65 C67 1.400(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.377(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.532(9) . ?
C68 C69A 1.30(2) . ?
C68 C70 1.306(14) . ?
C68 C70A 1.38(2) . ?
C68 C69 1.550(16) . ?
C69 H69 0.9300 . ?
C70 C72 1.382(17) . ?
C70 H70 0.9300 . ?
C72 H72 0.9300 . ?
C74 C85 1.30(2) . ?
C74 H74 0.9300 . ?
C79 C82 1.43(2) . ?
C79 H79 0.9300 . ?
C81 C84 1.39(3) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C70A C72A 1.42(2) . ?
C70A H70A 0.9300 . ?
C72A H72A 0.9300 . ?
C69A C56A 1.38(2) . ?
C69A H69A 0.9300 . ?
C56A H56A 0.9300 . ?
C85A C74A 1.352(16) . ?
C85A H85A 0.9300 . ?
C74A H74A 0.9300 . ?
C84A C81A 1.354(16) . ?
C84A H84A 0.9300 . ?
C81A H81A 0.9300 . ?
C44A C46A 1.38(3) . ?
C44A H44A 0.9300 . ?
C46A H46A 0.9300 . ?
C48A C47A 1.38(3) . ?
C48A H48A 0.9300 . ?
C47A H47A 0.9300 . ?
C23A C24A 1.38(3) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C20A C21A 1.47(5) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C79A C82A 1.42(3) . ?
C79A H79A 0.9300 . ?
C82A H82A 0.9300 . ?
C32A C83A 1.49(2) . ?
C32A H32A 0.9300 . ?
C83A H83A 0.9300 . ?
C11A C6A 1.34(2) . ?
C11A H11A 0.9300 . ?
C10A C5A 1.418(15) . ?
C10A H10A 0.9300 . ?
C5A H5AA 0.9300 . ?
C6A H6A 0.9300 . ?
C39A C60A 1.28(3) . ?
C39A H39A 0.9300 . ?
C60A H60A 0.9300 . ?
C40A C61A 1.34(3) . ?
C40A H40A 0.9300 . ?
C61A H61A 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
C32 C83 C54 123.1(14) . . ?
C32 C83 H83 118.5 . . ?
C54 C83 H83 118.5 . . ?
O5 Cd1 O1 85.10(19) . . ?
O5 Cd1 N4 135.09(19) . . ?
O1 Cd1 N4 139.64(17) . . ?
O5 Cd1 O9 87.6(2) . . ?
O1 Cd1 O9 93.28(17) . . ?
N4 Cd1 O9 86.28(18) . . ?
O5 Cd1 N3 104.2(2) . 1_455 ?
O1 Cd1 N3 91.78(19) . 1_455 ?
N4 Cd1 N3 82.5(2) . 1_455 ?
O9 Cd1 N3 167.52(19) . 1_455 ?
O5 Cd1 O2 136.61(18) . . ?
O1 Cd1 O2 52.76(16) . . ?
N4 Cd1 O2 87.07(16) . . ?
O9 Cd1 O2 85.37(16) . . ?
N3 Cd1 O2 88.64(18) 1_455 . ?
O5 Cd1 O6 52.14(18) . . ?
O1 Cd1 O6 135.72(18) . . ?
N4 Cd1 O6 84.29(18) . . ?
O9 Cd1 O6 95.45(19) . . ?
N3 Cd1 O6 88.8(2) 1_455 . ?
O2 Cd1 O6 171.24(16) . . ?
O5 Cd1 C71 26.4(2) . . ?
O1 Cd1 C71 111.3(2) . . ?
N4 Cd1 C71 109.0(2) . . ?
O9 Cd1 C71 89.2(2) . . ?
N3 Cd1 C71 99.5(2) 1_455 . ?
O2 Cd1 C71 162.7(2) . . ?
O6 Cd1 C71 25.96(19) . . ?
O8 Cd2 N2 141.5(2) . 1_575 ?
O8 Cd2 N1 96.5(2) . 1_475 ?
N2 Cd2 N1 87.6(2) 1_575 1_475 ?
O8 Cd2 O4 98.4(2) . 1_566 ?
N2 Cd2 O4 100.8(2) 1_575 1_566 ?
N1 Cd2 O4 143.31(19) 1_475 1_566 ?
O8 Cd2 O7 54.5(4) . . ?
N2 Cd2 O7 90.1(5) 1_575 . ?
N1 Cd2 O7 118.8(15) 1_475 . ?
O4 Cd2 O7 97.1(16) 1_566 . ?
O8 Cd2 O3 125.8(2) . 1_566 ?
N2 Cd2 O3 92.5(2) 1_575 1_566 ?
N1 Cd2 O3 89.13(18) 1_475 1_566 ?
O4 Cd2 O3 55.17(17) 1_566 1_566 ?
O7 Cd2 O3 152.1(15) . 1_566 ?
O8 Cd2 O7A 51.7(4) . . ?
N2 Cd2 O7A 89.9(5) 1_575 . ?
N1 Cd2 O7A 92.3(10) 1_475 . ?
O4 Cd2 O7A 123.0(9) 1_566 . ?
O7 Cd2 O7A 26.4(8) . . ?
O3 Cd2 O7A 177.2(4) 1_566 . ?
O8 Cd2 C58 115.6(2) . 1_566 ?
N2 Cd2 C58 96.3(2) 1_575 1_566 ?
N1 Cd2 C58 115.9(2) 1_475 1_566 ?
O4 Cd2 C58 28.27(19) 1_566 1_566 ?
O7 Cd2 C58 125.2(16) . 1_566 ?
O3 Cd2 C58 26.95(19) 1_566 1_566 ?
O7A Cd2 C58 151.3(9) . 1_566 ?
O8 Cd2 C62 26.8(2) . . ?
N2 Cd2 C62 115.2(3) 1_575 . ?
N1 Cd2 C62 103.9(3) 1_475 . ?
O4 Cd2 C62 104.4(2) 1_566 . ?
O7 Cd2 C62 28.8(5) . . ?
O3 Cd2 C62 149.5(2) 1_566 . ?
O7A Cd2 C62 27.8(4) . . ?
C58 Cd2 C62 129.9(3) 1_566 . ?
C33 O1 Cd1 98.8(4) . . ?
C33 O2 Cd1 85.7(4) . . ?
C58 O3 Cd2 90.1(4) . 1_544 ?
C58 O4 Cd2 91.8(4) . 1_544 ?
C71 O5 Cd1 98.9(5) . . ?
C71 O6 Cd1 84.2(4) . . ?
C62 O7 Cd2 90.2(10) . . ?
C62 O8 Cd2 96.9(5) . . ?
C13 N1 C17 116.7(6) . . ?
C13 N1 Cd2 121.0(5) . 1_635 ?
C17 N1 Cd2 121.5(4) . 1_635 ?
C20A N2 C20 29(4) . . ?
C20A N2 C24 109(3) . . ?
C20 N2 C24 119(3) . . ?
C20A N2 C24A 120(3) . . ?
C20 N2 C24A 107(3) . . ?
C24 N2 C24A 41.5(17) . . ?
C20A N2 Cd2 127(3) . 1_535 ?
C20 N2 Cd2 121(3) . 1_535 ?
C24 N2 Cd2 119.6(13) . 1_535 ?
C24A N2 Cd2 110.0(11) . 1_535 ?
C29 N3 C25 115.0(6) . . ?
C29 N3 Cd1 124.3(5) . 1_655 ?
C25 N3 Cd1 119.7(5) . 1_655 ?
C63 N4 C64 116.3(6) . . ?
C63 N4 Cd1 121.2(4) . . ?
C64 N4 Cd1 122.5(5) . . ?
Cd1 O9 H1O9 135.7 . . ?
Cd1 O9 H2O9 116.4 . . ?
H1O9 O9 H2O9 107.7 . . ?
C8 C1 C2 118.5(6) . . ?
C8 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C4 C2 C1 124.0(9) . . ?
C4 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
C4 C3 C9 121.6(10) . . ?
C4 C3 H3 119.2 . . ?
C9 C3 H3 119.2 . . ?
C2 C4 C3 116.6(8) . . ?
C2 C4 C7 123.3(9) . . ?
C3 C4 C7 119.4(9) . . ?
C7 C5 C10 121(2) . . ?
C7 C5 H5 119.6 . . ?
C10 C5 H5 119.6 . . ?
C7 C6 C11 124(3) . . ?
C7 C6 H6 118.1 . . ?
C11 C6 H6 118.1 . . ?
C6 C7 C5 117(2) . . ?
C6 C7 C6A 38(3) . . ?
C5 C7 C6A 96.9(19) . . ?
C6 C7 C5A 91.9(18) . . ?
C5 C7 C5A 70.8(16) . . ?
C6A C7 C5A 116.7(12) . . ?
C6 C7 C4 124.7(19) . . ?
C5 C7 C4 116.6(13) . . ?
C6A C7 C4 122.5(12) . . ?
C5A C7 C4 118.0(9) . . ?
C9 C8 C1 119.0(7) . . ?
C9 C8 C71 120.4(8) . . ?
C1 C8 C71 120.4(7) . . ?
C8 C9 C3 118.9(9) . . ?
C8 C9 H9 120.5 . . ?
C3 C9 H9 120.5 . . ?
C12 C10 C5 112(2) . . ?
C12 C10 H10 123.9 . . ?
C5 C10 H10 123.9 . . ?
C12 C11 C6 122(3) . . ?
C12 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C11 C12 C11A 45.7(15) . . ?
C11 C12 C10A 87.9(15) . . ?
C11A C12 C10A 116.8(10) . . ?
C11 C12 C10 120.9(18) . . ?
C11A C12 C10 98.1(16) . . ?
C10A C12 C10 68.0(13) . . ?
C11 C12 C62 125.6(16) . . ?
C11A C12 C62 121.7(10) . . ?
C10A C12 C62 120.3(9) . . ?
C10 C12 C62 113.0(12) . . ?
N1 C13 C14 125.2(7) . . ?
N1 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
C13 C14 C15 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 114.4(6) . . ?
C14 C15 C18 123.1(7) . . ?
C16 C15 C18 122.4(7) . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N1 C17 C16 122.4(7) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C81 C18 C74A 77.6(14) . . ?
C81 C18 C81A 55.8(13) . . ?
C74A C18 C81A 118.3(10) . . ?
C81 C18 C15 127.9(12) . . ?
C74A C18 C15 120.8(9) . . ?
C81A C18 C15 119.6(8) . . ?
C81 C18 C74 112.1(13) . . ?
C74A C18 C74 61.9(9) . . ?
C81A C18 C74 98.2(10) . . ?
C15 C18 C74 119.6(8) . . ?
N2 C20 C21 122(4) . . ?
N2 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 122(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21A 103(2) . . ?
C23 C22 C23A 44(3) . . ?
C21A C22 C23A 115.3(16) . . ?
C23 C22 C21 113.1(18) . . ?
C21A C22 C21 29(2) . . ?
C23A C22 C21 102.3(14) . . ?
C23 C22 C43 121.7(14) . . ?
C21A C22 C43 121.9(14) . . ?
C23A C22 C43 122.3(10) . . ?
C21 C22 C43 124.5(11) . . ?
C22 C23 C24 120(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N2 C24 C23 121(2) . . ?
N2 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N3 C25 C26 122.9(8) . . ?
N3 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 114.6(7) . . ?
C26 C27 C30 120.7(7) . . ?
C28 C27 C30 124.8(6) . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N3 C29 C28 125.8(7) . . ?
N3 C29 H29 117.1 . . ?
C28 C29 H29 117.1 . . ?
C32A C30 C79 100.5(12) . . ?
C32A C30 C79A 117.9(13) . . ?
C79 C30 C79A 41.1(11) . . ?
C32A C30 C32 47.3(11) . . ?
C79 C30 C32 120.8(12) . . ?
C79A C30 C32 103.7(12) . . ?
C32A C30 C27 121.9(10) . . ?
C79 C30 C27 119.8(9) . . ?
C79A C30 C27 120.0(11) . . ?
C32 C30 C27 119.3(9) . . ?
C83 C32 C30 116.1(14) . . ?
C83 C32 H32 121.9 . . ?
C30 C32 H32 121.9 . . ?
O1 C33 O2 122.7(6) . . ?
O1 C33 C36 117.7(7) . . ?
O2 C33 C36 119.6(6) . . ?
C36 C34 C35 123.7(8) . . ?
C36 C34 H34 118.1 . . ?
C35 C34 H34 118.1 . . ?
C41 C35 C34 118.4(8) . . ?
C41 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C34 117.1(7) . . ?
C37 C36 C33 120.6(7) . . ?
C34 C36 C33 122.4(7) . . ?
C36 C37 C38 122.1(8) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C41 119.4(7) . . ?
C37 C38 H38 120.3 . . ?
C41 C38 H38 120.3 . . ?
C42 C39 C60 122.3(17) . . ?
C42 C39 H39 118.9 . . ?
C60 C39 H39 118.9 . . ?
C61 C40 C42 113(3) . . ?
C61 C40 H40 123.7 . . ?
C42 C40 H40 123.7 . . ?
C35 C41 C38 119.3(7) . . ?
C35 C41 C42 120.6(7) . . ?
C38 C41 C42 120.1(7) . . ?
C40A C42 C39 107.9(14) . . ?
C40A C42 C39A 109(2) . . ?
C39 C42 C39A 41.5(15) . . ?
C40A C42 C41 126.7(14) . . ?
C39 C42 C41 120.1(10) . . ?
C39A C42 C41 121.6(11) . . ?
C40A C42 C40 17(4) . . ?
C39 C42 C40 120.3(16) . . ?
C39A C42 C40 110(3) . . ?
C41 C42 C40 118.7(13) . . ?
C48A C43 C46 93.3(12) . . ?
C48A C43 C48 42.8(10) . . ?
C46 C43 C48 119.4(11) . . ?
C48A C43 C46A 115.5(13) . . ?
C46 C43 C46A 48.5(10) . . ?
C48 C43 C46A 106.1(13) . . ?
C48A C43 C22 124.9(12) . . ?
C46 C43 C22 119.8(9) . . ?
C48 C43 C22 120.0(10) . . ?
C46A C43 C22 119.4(10) . . ?
C45 C44 C46 121.4(14) . . ?
C45 C44 H44 119.3 . . ?
C46 C44 H44 119.3 . . ?
C47A C45 C44 94.6(13) . . ?
C47A C45 C44A 117.4(14) . . ?
C44 C45 C44A 50.1(10) . . ?
C47A C45 C47 42.3(11) . . ?
C44 C45 C47 116.2(10) . . ?
C44A C45 C47 102.4(12) . . ?
C47A C45 C49 123.2(13) . . ?
C44 C45 C49 121.6(9) . . ?
C44A C45 C49 119.3(11) . . ?
C47 C45 C49 121.7(9) . . ?
C43 C46 C44 121.8(13) . . ?
C43 C46 H46 119.1 . . ?
C44 C46 H46 119.1 . . ?
C48 C47 C45 122.6(14) . . ?
C48 C47 H47 118.7 . . ?
C45 C47 H47 118.7 . . ?
C43 C48 C47 117.5(16) . . ?
C43 C48 H48 121.3 . . ?
C47 C48 H48 121.3 . . ?
C50 C49 C57 124.5(6) . . ?
C50 C49 C45 121.5(6) . . ?
C57 C49 C45 113.9(6) . . ?
C49 C50 C54 120.7(6) . . ?
C49 C50 C51 124.3(6) . . ?
C54 C50 C51 115.0(6) . . ?
C84 C51 C85A 81.1(14) . . ?
C84 C51 C50 120.2(12) . . ?
C85A C51 C50 126.0(9) . . ?
C84 C51 C84A 53.7(12) . . ?
C85A C51 C84A 114.0(10) . . ?
C50 C51 C84A 118.2(8) . . ?
C84 C51 C85 124.0(13) . . ?
C85A C51 C85 63.8(11) . . ?
C50 C51 C85 115.6(9) . . ?
C84A C51 C85 101.7(10) . . ?
C82 C54 C82A 38.2(11) . . ?
C82 C54 C83A 97.7(11) . . ?
C82A C54 C83A 120.6(13) . . ?
C82 C54 C83 117.7(12) . . ?
C82A C54 C83 106.5(13) . . ?
C83A C54 C83 50.9(9) . . ?
C82 C54 C50 123.3(12) . . ?
C82A C54 C50 122.8(12) . . ?
C83A C54 C50 114.8(10) . . ?
C83 C54 C50 118.9(9) . . ?
C69 C56 C57 119.4(12) . . ?
C69 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C72 C57 C56A 85.2(14) . . ?
C72 C57 C56 119.0(10) . . ?
C56A C57 C56 60.5(11) . . ?
C72 C57 C49 123.9(10) . . ?
C56A C57 C49 124.1(11) . . ?
C56 C57 C49 117.1(8) . . ?
C72 C57 C72A 51.3(10) . . ?
C56A C57 C72A 114.1(13) . . ?
C56 C57 C72A 96.6(9) . . ?
C49 C57 C72A 121.2(10) . . ?
O3 C58 O4 122.7(7) . . ?
O3 C58 C59 120.5(7) . . ?
O4 C58 C59 116.8(7) . . ?
O3 C58 Cd2 62.9(4) . 1_544 ?
O4 C58 Cd2 59.9(4) . 1_544 ?
C59 C58 Cd2 174.6(6) . 1_544 ?
C61 C59 C61A 30(2) . . ?
C61 C59 C60A 100.5(18) . . ?
C61A C59 C60A 112.5(14) . . ?
C61 C59 C60 120.8(15) . . ?
C61A C59 C60 110.4(14) . . ?
C60A C59 C60 42.4(12) . . ?
C61 C59 C58 121.8(14) . . ?
C61A C59 C58 123.2(12) . . ?
C60A C59 C58 123.1(10) . . ?
C60 C59 C58 117.5(10) . . ?
C59 C60 C39 117.1(16) . . ?
C59 C60 H60 121.5 . . ?
C39 C60 H60 121.5 . . ?
C59 C61 C40 125(3) . . ?
C59 C61 H61 117.5 . . ?
C40 C61 H61 117.5 . . ?
O8 C62 O7A 113.9(11) . . ?
O8 C62 O7 114.0(10) . . ?
O7A C62 O7 51.7(12) . . ?
O8 C62 C12 119.3(8) . . ?
O7A C62 C12 118.9(11) . . ?
O7 C62 C12 121.2(11) . . ?
O8 C62 Cd2 56.4(4) . . ?
O7A C62 Cd2 67.0(8) . . ?
O7 C62 Cd2 61.0(7) . . ?
C12 C62 Cd2 174.0(7) . . ?
N4 C63 C66 123.8(7) . . ?
N4 C63 H63 118.1 . . ?
C66 C63 H63 118.1 . . ?
N4 C64 C65 124.7(7) . . ?
N4 C64 H64 117.6 . . ?
C65 C64 H64 117.6 . . ?
C64 C65 C67 118.2(7) . . ?
C64 C65 H65 120.9 . . ?
C67 C65 H65 120.9 . . ?
C63 C66 C67 120.8(7) . . ?
C63 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C65 115.9(7) . . ?
C66 C67 C68 124.0(7) . . ?
C65 C67 C68 120.1(6) . . ?
C69A C68 C70 88.7(13) . . ?
C69A C68 C70A 121.8(13) . . ?
C70 C68 C70A 50.1(9) . . ?
C69A C68 C67 119.4(11) . . ?
C70 C68 C67 125.7(9) . . ?
C70A C68 C67 118.2(10) . . ?
C69A C68 C69 55.3(11) . . ?
C70 C68 C69 115.2(9) . . ?
C70A C68 C69 102.1(11) . . ?
C67 C68 C69 119.0(7) . . ?
C56 C69 C68 118.6(11) . . ?
C56 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C68 C70 C72 122.0(14) . . ?
C68 C70 H70 119.0 . . ?
C72 C70 H70 119.0 . . ?
O6 C71 O5 123.7(7) . . ?
O6 C71 C8 119.6(8) . . ?
O5 C71 C8 116.6(8) . . ?
O6 C71 Cd1 69.9(4) . . ?
O5 C71 Cd1 54.7(4) . . ?
C8 C71 Cd1 165.1(6) . . ?
C57 C72 C70 125.5(14) . . ?
C57 C72 H72 117.3 . . ?
C70 C72 H72 117.3 . . ?
C85 C74 C18 121.8(17) . . ?
C85 C74 H74 119.1 . . ?
C18 C74 H74 119.1 . . ?
C30 C79 C82 118.5(16) . . ?
C30 C79 H79 120.7 . . ?
C82 C79 H79 120.7 . . ?
C18 C81 C84 127(2) . . ?
C18 C81 H81 116.3 . . ?
C84 C81 H81 116.3 . . ?
C54 C82 C79 123.4(18) . . ?
C54 C82 H82 118.3 . . ?
C79 C82 H82 118.3 . . ?
C51 C84 C81 120(2) . . ?
C51 C84 H84 120.1 . . ?
C81 C84 H84 120.1 . . ?
C74 C85 C51 113.9(17) . . ?
C74 C85 H85 123.0 . . ?
C51 C85 H85 123.0 . . ?
C68 C70A C72A 116.0(17) . . ?
C68 C70A H70A 122.0 . . ?
C72A C70A H70A 122.0 . . ?
C70A C72A C57 120.5(17) . . ?
C70A C72A H72A 119.8 . . ?
C57 C72A H72A 119.8 . . ?
C68 C69A C56A 120.8(19) . . ?
C68 C69A H69A 119.6 . . ?
C56A C69A H69A 119.6 . . ?
C57 C56A C69A 125.2(19) . . ?
C57 C56A H56A 117.4 . . ?
C69A C56A H56A 117.4 . . ?
C51 C85A C74A 127.8(13) . . ?
C51 C85A H85A 116.1 . . ?
C74A C85A H85A 116.1 . . ?
C18 C74A C85A 118.5(13) . . ?
C18 C74A H74A 120.7 . . ?
C85A C74A H74A 120.7 . . ?
C81A C84A C51 116.8(12) . . ?
C81A C84A H84A 121.6 . . ?
C51 C84A H84A 121.6 . . ?
C84A C81A C18 121.3(13) . . ?
C84A C81A H81A 119.4 . . ?
C18 C81A H81A 119.4 . . ?
C46A C44A C45 120.9(19) . . ?
C46A C44A H44A 119.6 . . ?
C45 C44A H44A 119.6 . . ?
C44A C46A C43 118.3(18) . . ?
C44A C46A H46A 120.9 . . ?
C43 C46A H46A 120.9 . . ?
C43 C48A C47A 124(2) . . ?
C43 C48A H48A 118.2 . . ?
C47A C48A H48A 118.2 . . ?
C45 C47A C48A 124(2) . . ?
C45 C47A H47A 117.9 . . ?
C48A C47A H47A 117.9 . . ?
C24A C23A C22 126.6(18) . . ?
C24A C23A H23A 116.7 . . ?
C22 C23A H23A 116.7 . . ?
C23A C24A N2 114(2) . . ?
C23A C24A H24A 123.0 . . ?
N2 C24A H24A 123.0 . . ?
N2 C20A C21A 123(4) . . ?
N2 C20A H20A 118.5 . . ?
C21A C20A H20A 118.5 . . ?
C22 C21A C20A 119(3) . . ?
C22 C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C30 C79A C82A 120.3(19) . . ?
C30 C79A H79A 119.9 . . ?
C82A C79A H79A 119.9 . . ?
C54 C82A C79A 120(2) . . ?
C54 C82A H82A 119.9 . . ?
C79A C82A H82A 119.9 . . ?
C30 C32A C83A 123.2(15) . . ?
C30 C32A H32A 118.4 . . ?
C83A C32A H32A 118.4 . . ?
C54 C83A C32A 113.7(16) . . ?
C54 C83A H83A 123.2 . . ?
C32A C83A H83A 123.2 . . ?
C6A C11A C12 123.8(16) . . ?
C6A C11A H11A 118.1 . . ?
C12 C11A H11A 118.1 . . ?
C12 C10A C5A 120.8(13) . . ?
C12 C10A H10A 119.6 . . ?
C5A C10A H10A 119.6 . . ?
C10A C5A C7 117.0(12) . . ?
C10A C5A H5AA 121.5 . . ?
C7 C5A H5AA 121.5 . . ?
C11A C6A C7 119.6(18) . . ?
C11A C6A H6A 120.2 . . ?
C7 C6A H6A 120.2 . . ?
C60A C39A C42 118.1(19) . . ?
C60A C39A H39A 120.9 . . ?
C42 C39A H39A 120.9 . . ?
C39A C60A C59 127.2(19) . . ?
C39A C60A H60A 116.4 . . ?
C59 C60A H60A 116.4 . . ?
C42 C40A C61A 131(2) . . ?
C42 C40A H40A 114.3 . . ?
C61A C40A H40A 114.3 . . ?
C40A C61A C59 115(3) . . ?
C40A C61A H61A 122.6 . . ?
C59 C61A H61A 122.6 . . ?
C62 O7A Cd2 85.2(10) . . ?

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
O5 Cd1 O1 C33 168.4(5) . . . . ?
N4 Cd1 O1 C33 -6.9(6) . . . . ?
O9 Cd1 O1 C33 81.2(5) . . . . ?
N3 Cd1 O1 C33 -87.4(5) 1_455 . . . ?
O2 Cd1 O1 C33 -0.5(4) . . . . ?
O6 Cd1 O1 C33 -177.6(4) . . . . ?
C71 Cd1 O1 C33 171.6(5) . . . . ?
O5 Cd1 O2 C33 -15.7(5) . . . . ?
O1 Cd1 O2 C33 0.5(4) . . . . ?
N4 Cd1 O2 C33 176.3(4) . . . . ?
O9 Cd1 O2 C33 -97.2(4) . . . . ?
N3 Cd1 O2 C33 93.7(4) 1_455 . . . ?
O6 Cd1 O2 C33 167.0(11) . . . . ?
C71 Cd1 O2 C33 -24.9(9) . . . . ?
O1 Cd1 O5 C71 173.3(6) . . . . ?
N4 Cd1 O5 C71 -10.9(7) . . . . ?
O9 Cd1 O5 C71 -93.2(6) . . . . ?
N3 Cd1 O5 C71 82.7(6) 1_455 . . . ?
O2 Cd1 O5 C71 -173.8(5) . . . . ?
O6 Cd1 O5 C71 5.6(6) . . . . ?
O5 Cd1 O6 C71 -5.7(6) . . . . ?
O1 Cd1 O6 C71 -23.5(7) . . . . ?
N4 Cd1 O6 C71 162.6(6) . . . . ?
O9 Cd1 O6 C71 76.9(6) . . . . ?
N3 Cd1 O6 C71 -114.8(6) 1_455 . . . ?
O2 Cd1 O6 C71 171.9(10) . . . . ?
O8 Cd2 O7 C62 11.9(17) . . . . ?
N2 Cd2 O7 C62 -152(3) 1_575 . . . ?
N1 Cd2 O7 C62 -65(3) 1_475 . . . ?
O4 Cd2 O7 C62 107(3) 1_566 . . . ?
O3 Cd2 O7 C62 113(2) 1_566 . . . ?
O7A Cd2 O7 C62 -62.2(17) . . . . ?
C58 Cd2 O7 C62 110(3) 1_566 . . . ?
N2 Cd2 O8 C62 13.8(8) 1_575 . . . ?
N1 Cd2 O8 C62 108.1(6) 1_475 . . . ?
O4 Cd2 O8 C62 -105.5(6) 1_566 . . . ?
O7 Cd2 O8 C62 -13(2) . . . . ?
O3 Cd2 O8 C62 -158.2(6) 1_566 . . . ?
O7A Cd2 O8 C62 20.3(14) . . . . ?
C58 Cd2 O8 C62 -129.1(6) 1_566 . . . ?
O5 Cd1 N4 C63 -164.7(6) . . . . ?
O1 Cd1 N4 C63 8.7(7) . . . . ?
O9 Cd1 N4 C63 -81.9(6) . . . . ?
N3 Cd1 N4 C63 92.6(6) 1_455 . . . ?
O2 Cd1 N4 C63 3.6(6) . . . . ?
O6 Cd1 N4 C63 -177.8(6) . . . . ?
C71 Cd1 N4 C63 -169.9(6) . . . . ?
O5 Cd1 N4 C64 17.5(7) . . . . ?
O1 Cd1 N4 C64 -169.0(6) . . . . ?
O9 Cd1 N4 C64 100.3(6) . . . . ?
N3 Cd1 N4 C64 -85.1(6) 1_455 . . . ?
O2 Cd1 N4 C64 -174.1(6) . . . . ?
O6 Cd1 N4 C64 4.5(6) . . . . ?
C71 Cd1 N4 C64 12.4(7) . . . . ?
C8 C1 C2 C4 -0.4(16) . . . . ?
C1 C2 C4 C3 -9.5(19) . . . . ?
C1 C2 C4 C7 -180.0(9) . . . . ?
C9 C3 C4 C2 11(2) . . . . ?
C9 C3 C4 C7 -178.0(11) . . . . ?
C11 C6 C7 C5 23(5) . . . . ?
C11 C6 C7 C6A 87(5) . . . . ?
C11 C6 C7 C5A -46(4) . . . . ?
C11 C6 C7 C4 -173(2) . . . . ?
C10 C5 C7 C6 -18(5) . . . . ?
C10 C5 C7 C6A -52(4) . . . . ?
C10 C5 C7 C5A 64(3) . . . . ?
C10 C5 C7 C4 177(3) . . . . ?
C2 C4 C7 C6 63(3) . . . . ?
C3 C4 C7 C6 -107(3) . . . . ?
C2 C4 C7 C5 -132(2) . . . . ?
C3 C4 C7 C5 58(2) . . . . ?
C2 C4 C7 C6A 109(2) . . . . ?
C3 C4 C7 C6A -61(2) . . . . ?
C2 C4 C7 C5A -51.0(17) . . . . ?
C3 C4 C7 C5A 138.8(14) . . . . ?
C2 C1 C8 C9 9.2(13) . . . . ?
C2 C1 C8 C71 -175.6(8) . . . . ?
C1 C8 C9 C3 -7.5(17) . . . . ?
C71 C8 C9 C3 177.3(11) . . . . ?
C4 C3 C9 C8 -3(2) . . . . ?
C7 C5 C10 C12 5(5) . . . . ?
C7 C6 C11 C12 -15(5) . . . . ?
C6 C11 C12 C11A -69(3) . . . . ?
C6 C11 C12 C10A 63(3) . . . . ?
C6 C11 C12 C10 0(4) . . . . ?
C6 C11 C12 C62 -171(2) . . . . ?
C5 C10 C12 C11 4(4) . . . . ?
C5 C10 C12 C11A 46(3) . . . . ?
C5 C10 C12 C10A -70(2) . . . . ?
C5 C10 C12 C62 176(2) . . . . ?
C17 N1 C13 C14 5.2(13) . . . . ?
Cd2 N1 C13 C14 -164.3(7) 1_635 . . . ?
N1 C13 C14 C15 -0.1(14) . . . . ?
C13 C14 C15 C16 -4.1(12) . . . . ?
C13 C14 C15 C18 178.6(7) . . . . ?
C14 C15 C16 C17 3.4(12) . . . . ?
C18 C15 C16 C17 -179.3(7) . . . . ?
C13 N1 C17 C16 -5.9(12) . . . . ?
Cd2 N1 C17 C16 163.5(6) 1_635 . . . ?
C15 C16 C17 N1 1.6(13) . . . . ?
C14 C15 C18 C81 -40(2) . . . . ?
C16 C15 C18 C81 142.6(19) . . . . ?
C14 C15 C18 C74A -138.7(11) . . . . ?
C16 C15 C18 C74A 44.2(13) . . . . ?
C14 C15 C18 C81A 27.6(13) . . . . ?
C16 C15 C18 C81A -149.5(10) . . . . ?
C14 C15 C18 C74 148.2(11) . . . . ?
C16 C15 C18 C74 -28.8(14) . . . . ?
C20A N2 C20 C21 -75(9) . . . . ?
C24 N2 C20 C21 2(5) . . . . ?
C24A N2 C20 C21 46(4) . . . . ?
Cd2 N2 C20 C21 172(3) 1_535 . . . ?
N2 C20 C21 C22 -7(5) . . . . ?
C20 C21 C22 C23 14(5) . . . . ?
C20 C21 C22 C21A 90(5) . . . . ?
C20 C21 C22 C23A -31(4) . . . . ?
C20 C21 C22 C43 -176(3) . . . . ?
C21A C22 C23 C24 -46(5) . . . . ?
C23A C22 C23 C24 67(4) . . . . ?
C21 C22 C23 C24 -17(6) . . . . ?
C43 C22 C23 C24 172(3) . . . . ?
C20A N2 C24 C23 24(4) . . . . ?
C20 N2 C24 C23 -6(5) . . . . ?
C24A N2 C24 C23 -89(4) . . . . ?
Cd2 N2 C24 C23 -176(3) 1_535 . . . ?
C22 C23 C24 N2 14(6) . . . . ?
C29 N3 C25 C26 2.9(16) . . . . ?
Cd1 N3 C25 C26 171.8(9) 1_655 . . . ?
N3 C25 C26 C27 -5.1(19) . . . . ?
C25 C26 C27 C28 4.8(15) . . . . ?
C25 C26 C27 C30 -175.8(10) . . . . ?
C26 C27 C28 C29 -3.0(13) . . . . ?
C30 C27 C28 C29 177.7(8) . . . . ?
C25 N3 C29 C28 -1.1(14) . . . . ?
Cd1 N3 C29 C28 -169.4(7) 1_655 . . . ?
C27 C28 C29 N3 1.2(14) . . . . ?
C26 C27 C30 C32A -24(2) . . . . ?
C28 C27 C30 C32A 155.6(19) . . . . ?
C26 C27 C30 C79 -150.8(14) . . . . ?
C28 C27 C30 C79 28.5(16) . . . . ?
C26 C27 C30 C79A 161.4(18) . . . . ?
C28 C27 C30 C79A -19(2) . . . . ?
C26 C27 C30 C32 31.8(17) . . . . ?
C28 C27 C30 C32 -148.9(14) . . . . ?
C54 C83 C32 C30 -5(3) . . . . ?
C32A C30 C32 C83 -70.0(18) . . . . ?
C79 C30 C32 C83 5(2) . . . . ?
C79A C30 C32 C83 46(2) . . . . ?
C27 C30 C32 C83 -177.8(12) . . . . ?
Cd1 O1 C33 O2 0.9(8) . . . . ?
Cd1 O1 C33 C36 180.0(5) . . . . ?
Cd1 O2 C33 O1 -0.8(7) . . . . ?
Cd1 O2 C33 C36 -179.8(6) . . . . ?
C36 C34 C35 C41 2.8(14) . . . . ?
C35 C34 C36 C37 -2.2(13) . . . . ?
C35 C34 C36 C33 179.1(7) . . . . ?
O1 C33 C36 C37 -172.4(7) . . . . ?
O2 C33 C36 C37 6.7(11) . . . . ?
O1 C33 C36 C34 6.3(11) . . . . ?
O2 C33 C36 C34 -174.7(7) . . . . ?
C34 C36 C37 C38 -1.0(13) . . . . ?
C33 C36 C37 C38 177.7(7) . . . . ?
C36 C37 C38 C41 3.3(14) . . . . ?
C34 C35 C41 C38 -0.3(13) . . . . ?
C34 C35 C41 C42 -179.5(7) . . . . ?
C37 C38 C41 C35 -2.6(13) . . . . ?
C37 C38 C41 C42 176.6(8) . . . . ?
C60 C39 C42 C40A 26(4) . . . . ?
C60 C39 C42 C39A -73(3) . . . . ?
C60 C39 C42 C41 -178.5(16) . . . . ?
C60 C39 C42 C40 13(4) . . . . ?
C35 C41 C42 C40A -179(4) . . . . ?
C38 C41 C42 C40A 2(4) . . . . ?
C35 C41 C42 C39 29.9(19) . . . . ?
C38 C41 C42 C39 -149.3(17) . . . . ?
C35 C41 C42 C39A -19(3) . . . . ?
C38 C41 C42 C39A 162(2) . . . . ?
C35 C41 C42 C40 -161(3) . . . . ?
C38 C41 C42 C40 20(3) . . . . ?
C61 C40 C42 C40A -63(9) . . . . ?
C61 C40 C42 C39 -16(6) . . . . ?
C61 C40 C42 C39A 28(5) . . . . ?
C61 C40 C42 C41 175(3) . . . . ?
C23 C22 C43 C48A 127(4) . . . . ?
C21A C22 C43 C48A -8(3) . . . . ?
C23A C22 C43 C48A 180(3) . . . . ?
C21 C22 C43 C48A -43(2) . . . . ?
C23 C22 C43 C46 8(4) . . . . ?
C21A C22 C43 C46 -127(3) . . . . ?
C23A C22 C43 C46 61(3) . . . . ?
C21 C22 C43 C46 -161.4(18) . . . . ?
C23 C22 C43 C48 178(4) . . . . ?
C21A C22 C43 C48 43(3) . . . . ?
C23A C22 C43 C48 -129(3) . . . . ?
C21 C22 C43 C48 8(2) . . . . ?
C23 C22 C43 C46A -48(4) . . . . ?
C21A C22 C43 C46A 177(3) . . . . ?
C23A C22 C43 C46A 5(3) . . . . ?
C21 C22 C43 C46A 142.2(19) . . . . ?
C46 C44 C45 C47A -47.8(19) . . . . ?
C46 C44 C45 C44A 74.5(19) . . . . ?
C46 C44 C45 C47 -10(2) . . . . ?
C46 C44 C45 C49 178.2(12) . . . . ?
C48A C43 C46 C44 43(2) . . . . ?
C48 C43 C46 C44 8(2) . . . . ?
C46A C43 C46 C44 -78.2(19) . . . . ?
C22 C43 C46 C44 177.4(13) . . . . ?
C45 C44 C46 C43 2(3) . . . . ?
C47A C45 C47 C48 75(2) . . . . ?
C44 C45 C47 C48 9(2) . . . . ?
C44A C45 C47 C48 -42(2) . . . . ?
C49 C45 C47 C48 -179.0(15) . . . . ?
C48A C43 C48 C47 -68(2) . . . . ?
C46 C43 C48 C47 -8(3) . . . . ?
C46A C43 C48 C47 43(2) . . . . ?
C22 C43 C48 C47 -178.0(14) . . . . ?
C45 C47 C48 C43 0(3) . . . . ?
C47A C45 C49 C50 -64(2) . . . . ?
C44 C45 C49 C50 56.7(16) . . . . ?
C44A C45 C49 C50 115.5(17) . . . . ?
C47 C45 C49 C50 -114.9(15) . . . . ?
C47A C45 C49 C57 113.9(18) . . . . ?
C44 C45 C49 C57 -125.2(13) . . . . ?
C44A C45 C49 C57 -66.4(17) . . . . ?
C47 C45 C49 C57 63.2(15) . . . . ?
C57 C49 C50 C54 2.5(14) . . . . ?
C45 C49 C50 C54 -179.6(7) . . . . ?
C57 C49 C50 C51 179.9(7) . . . . ?
C45 C49 C50 C51 -2.2(14) . . . . ?
C49 C50 C51 C84 127.9(17) . . . . ?
C54 C50 C51 C84 -54.6(18) . . . . ?
C49 C50 C51 C85A -130.4(13) . . . . ?
C54 C50 C51 C85A 47.2(15) . . . . ?
C49 C50 C51 C84A 65.6(14) . . . . ?
C54 C50 C51 C84A -116.8(11) . . . . ?
C49 C50 C51 C85 -55.3(15) . . . . ?
C54 C50 C51 C85 122.3(12) . . . . ?
C32 C83 C54 C82 5(2) . . . . ?
C32 C83 C54 C82A -34(2) . . . . ?
C32 C83 C54 C83A 82(2) . . . . ?
C32 C83 C54 C50 -178.4(14) . . . . ?
C49 C50 C54 C82 67.2(18) . . . . ?
C51 C50 C54 C82 -110.5(16) . . . . ?
C49 C50 C54 C82A 113.2(17) . . . . ?
C51 C50 C54 C82A -64.5(18) . . . . ?
C49 C50 C54 C83A -51.5(18) . . . . ?
C51 C50 C54 C83A 130.8(16) . . . . ?
C49 C50 C54 C83 -108.9(16) . . . . ?
C51 C50 C54 C83 73.4(15) . . . . ?
C69 C56 C57 C72 -3(2) . . . . ?
C69 C56 C57 C56A 62.1(16) . . . . ?
C69 C56 C57 C49 177.8(12) . . . . ?
C69 C56 C57 C72A -52.0(17) . . . . ?
C50 C49 C57 C72 -122.5(16) . . . . ?
C45 C49 C57 C72 59.4(16) . . . . ?
C50 C49 C57 C56A 128.0(16) . . . . ?
C45 C49 C57 C56A -50.1(18) . . . . ?
C50 C49 C57 C56 56.7(13) . . . . ?
C45 C49 C57 C56 -121.4(10) . . . . ?
C50 C49 C57 C72A -60.8(16) . . . . ?
C45 C49 C57 C72A 121.2(12) . . . . ?
Cd2 O3 C58 O4 -4.3(8) 1_544 . . . ?
Cd2 O3 C58 C59 175.2(7) 1_544 . . . ?
Cd2 O4 C58 O3 4.5(9) 1_544 . . . ?
Cd2 O4 C58 C59 -175.1(6) 1_544 . . . ?
O3 C58 C59 C61 149.2(17) . . . . ?
O4 C58 C59 C61 -31.2(19) . . . . ?
Cd2 C58 C59 C61 -82(6) 1_544 . . . ?
O3 C58 C59 C61A -175(2) . . . . ?
O4 C58 C59 C61A 4(2) . . . . ?
Cd2 C58 C59 C61A -47(7) 1_544 . . . ?
O3 C58 C59 C60A 18(3) . . . . ?
O4 C58 C59 C60A -163(2) . . . . ?
Cd2 C58 C59 C60A 146(6) 1_544 . . . ?
O3 C58 C59 C60 -31.2(19) . . . . ?
O4 C58 C59 C60 148.4(17) . . . . ?
Cd2 C58 C59 C60 97(6) 1_544 . . . ?
C61 C59 C60 C39 1(3) . . . . ?
C61A C59 C60 C39 -30(3) . . . . ?
C60A C59 C60 C39 71.7(19) . . . . ?
C58 C59 C60 C39 -178.2(15) . . . . ?
C42 C39 C60 C59 -4(3) . . . . ?
C61A C59 C61 C40 70(5) . . . . ?
C60A C59 C61 C40 -47(4) . . . . ?
C60 C59 C61 C40 -7(5) . . . . ?
C58 C59 C61 C40 172(4) . . . . ?
C42 C40 C61 C59 14(6) . . . . ?
Cd2 O8 C62 O7A -36(2) . . . . ?
Cd2 O8 C62 O7 21(3) . . . . ?
Cd2 O8 C62 C12 175.2(8) . . . . ?
Cd2 O7 C62 O8 -20(3) . . . . ?
Cd2 O7 C62 O7A 82.4(17) . . . . ?
Cd2 O7 C62 C12 -173.6(8) . . . . ?
C11 C12 C62 O8 38(2) . . . . ?
C11A C12 C62 O8 -17.4(19) . . . . ?
C10A C12 C62 O8 149.4(12) . . . . ?
C10 C12 C62 O8 -133.6(18) . . . . ?
C11 C12 C62 O7A -109(3) . . . . ?
C11A C12 C62 O7A -165(3) . . . . ?
C10A C12 C62 O7A 2(3) . . . . ?
C10 C12 C62 O7A 79(3) . . . . ?
C11 C12 C62 O7 -170(4) . . . . ?
C11A C12 C62 O7 135(3) . . . . ?
C10A C12 C62 O7 -58(4) . . . . ?
C10 C12 C62 O7 19(4) . . . . ?
C11 C12 C62 Cd2 80(7) . . . . ?
C11A C12 C62 Cd2 25(7) . . . . ?
C10A C12 C62 Cd2 -169(6) . . . . ?
C10 C12 C62 Cd2 -91(7) . . . . ?
N2 Cd2 C62 O8 -170.6(6) 1_575 . . . ?
N1 Cd2 C62 O8 -76.6(6) 1_475 . . . ?
O4 Cd2 C62 O8 79.8(7) 1_566 . . . ?
O7 Cd2 C62 O8 158(3) . . . . ?
O3 Cd2 C62 O8 36.3(9) 1_566 . . . ?
O7A Cd2 C62 O8 -144(2) . . . . ?
C58 Cd2 C62 O8 65.9(7) 1_566 . . . ?
O8 Cd2 C62 O7A 144(2) . . . . ?
N2 Cd2 C62 O7A -26(2) 1_575 . . . ?
N1 Cd2 C62 O7A 68(2) 1_475 . . . ?
O4 Cd2 C62 O7A -136(2) 1_566 . . . ?
O7 Cd2 C62 O7A -57.7(15) . . . . ?
O3 Cd2 C62 O7A -179(2) 1_566 . . . ?
C58 Cd2 C62 O7A -150(2) 1_566 . . . ?
O8 Cd2 C62 O7 -158(3) . . . . ?
N2 Cd2 C62 O7 31(3) 1_575 . . . ?
N1 Cd2 C62 O7 125(3) 1_475 . . . ?
O4 Cd2 C62 O7 -78(3) 1_566 . . . ?
O3 Cd2 C62 O7 -122(3) 1_566 . . . ?
O7A Cd2 C62 O7 57.7(15) . . . . ?
C58 Cd2 C62 O7 -92(3) 1_566 . . . ?
O8 Cd2 C62 C12 -45(6) . . . . ?
N2 Cd2 C62 C12 145(7) 1_575 . . . ?
N1 Cd2 C62 C12 -121(7) 1_475 . . . ?
O4 Cd2 C62 C12 35(7) 1_566 . . . ?
O7 Cd2 C62 C12 113(8) . . . . ?
O3 Cd2 C62 C12 -8(7) 1_566 . . . ?
O7A Cd2 C62 C12 171(7) . . . . ?
C58 Cd2 C62 C12 21(7) 1_566 . . . ?
C64 N4 C63 C66 2.4(13) . . . . ?
Cd1 N4 C63 C66 -175.4(7) . . . . ?
C63 N4 C64 C65 -3.9(13) . . . . ?
Cd1 N4 C64 C65 174.0(7) . . . . ?
N4 C64 C65 C67 0.3(15) . . . . ?
N4 C63 C66 C67 2.6(14) . . . . ?
C63 C66 C67 C65 -6.0(13) . . . . ?
C63 C66 C67 C68 176.6(7) . . . . ?
C64 C65 C67 C66 4.6(13) . . . . ?
C64 C65 C67 C68 -177.9(8) . . . . ?
C66 C67 C68 C69A -36.8(18) . . . . ?
C65 C67 C68 C69A 145.9(16) . . . . ?
C66 C67 C68 C70 -148.7(13) . . . . ?
C65 C67 C68 C70 34.0(15) . . . . ?
C66 C67 C68 C70A 152.1(12) . . . . ?
C65 C67 C68 C70A -25.2(14) . . . . ?
C66 C67 C68 C69 27.4(13) . . . . ?
C65 C67 C68 C69 -149.9(10) . . . . ?
C57 C56 C69 C68 5(2) . . . . ?
C69A C68 C69 C56 -72.2(16) . . . . ?
C70 C68 C69 C56 -3.1(19) . . . . ?
C70A C68 C69 C56 48.3(17) . . . . ?
C67 C68 C69 C56 -179.6(11) . . . . ?
C69A C68 C70 C72 49(2) . . . . ?
C70A C68 C70 C72 -86(2) . . . . ?
C67 C68 C70 C72 174.9(13) . . . . ?
C69 C68 C70 C72 -1(2) . . . . ?
Cd1 O6 C71 O5 10.0(10) . . . . ?
Cd1 O6 C71 C8 -167.2(8) . . . . ?
Cd1 O5 C71 O6 -11.6(11) . . . . ?
Cd1 O5 C71 C8 165.8(6) . . . . ?
C9 C8 C71 O6 2.3(15) . . . . ?
C1 C8 C71 O6 -172.9(8) . . . . ?
C9 C8 C71 O5 -175.2(10) . . . . ?
C1 C8 C71 O5 9.7(13) . . . . ?
C9 C8 C71 Cd1 -124(2) . . . . ?
C1 C8 C71 Cd1 61(3) . . . . ?
O5 Cd1 C71 O6 169.8(10) . . . . ?
O1 Cd1 C71 O6 162.6(5) . . . . ?
N4 Cd1 C71 O6 -18.4(6) . . . . ?
O9 Cd1 C71 O6 -104.2(6) . . . . ?
N3 Cd1 C71 O6 66.9(6) 1_455 . . . ?
O2 Cd1 C71 O6 -175.9(5) . . . . ?
O1 Cd1 C71 O5 -7.2(6) . . . . ?
N4 Cd1 C71 O5 171.9(6) . . . . ?
O9 Cd1 C71 O5 86.1(6) . . . . ?
N3 Cd1 C71 O5 -102.9(6) 1_455 . . . ?
O2 Cd1 C71 O5 14.4(12) . . . . ?
O6 Cd1 C71 O5 -169.8(10) . . . . ?
O5 Cd1 C71 C8 -58(2) . . . . ?
O1 Cd1 C71 C8 -65(3) . . . . ?
N4 Cd1 C71 C8 114(3) . . . . ?
O9 Cd1 C71 C8 28(3) . . . . ?
N3 Cd1 C71 C8 -161(3) 1_455 . . . ?
O2 Cd1 C71 C8 -44(3) . . . . ?
O6 Cd1 C71 C8 132(3) . . . . ?
C56A C57 C72 C70 -54(2) . . . . ?
C56 C57 C72 C70 -2(3) . . . . ?
C49 C57 C72 C70 177.4(15) . . . . ?
C72A C57 C72 C70 72(2) . . . . ?
C68 C70 C72 C57 4(3) . . . . ?
C81 C18 C74 C85 6(3) . . . . ?
C74A C18 C74 C85 67(2) . . . . ?
C81A C18 C74 C85 -50(2) . . . . ?
C15 C18 C74 C85 178.6(17) . . . . ?
C32A C30 C79 C82 41.6(19) . . . . ?
C79A C30 C79 C82 -79(2) . . . . ?
C32 C30 C79 C82 -4(2) . . . . ?
C27 C30 C79 C82 178.1(12) . . . . ?
C74A C18 C81 C84 -64(3) . . . . ?
C81A C18 C81 C84 74(3) . . . . ?
C15 C18 C81 C84 177(2) . . . . ?
C74 C18 C81 C84 -11(4) . . . . ?
C82A C54 C82 C79 77(3) . . . . ?
C83A C54 C82 C79 -55(2) . . . . ?
C83 C54 C82 C79 -5(2) . . . . ?
C50 C54 C82 C79 178.9(13) . . . . ?
C30 C79 C82 C54 5(3) . . . . ?
C85A C51 C84 C81 51(2) . . . . ?
C50 C51 C84 C81 177.7(19) . . . . ?
C84A C51 C84 C81 -78(2) . . . . ?
C85 C51 C84 C81 1(3) . . . . ?
C18 C81 C84 C51 8(5) . . . . ?
C18 C74 C85 C51 1(3) . . . . ?
C84 C51 C85 C74 -5(3) . . . . ?
C85A C51 C85 C74 -62.5(19) . . . . ?
C50 C51 C85 C74 178.0(16) . . . . ?
C84A C51 C85 C74 49(2) . . . . ?
C69A C68 C70A C72A 11(2) . . . . ?
C70 C68 C70A C72A 67.3(17) . . . . ?
C67 C68 C70A C72A -178.2(12) . . . . ?
C69 C68 C70A C72A -45.6(17) . . . . ?
C68 C70A C72A C57 -4(2) . . . . ?
C72 C57 C72A C70A -68.3(18) . . . . ?
C56A C57 C72A C70A -7(2) . . . . ?
C56 C57 C72A C70A 53.9(18) . . . . ?
C49 C57 C72A C70A -178.7(13) . . . . ?
C70 C68 C69A C56A -46(2) . . . . ?
C70A C68 C69A C56A -6(3) . . . . ?
C67 C68 C69A C56A -177.3(17) . . . . ?
C69 C68 C69A C56A 76(2) . . . . ?
C72 C57 C56A C69A 56(2) . . . . ?
C56 C57 C56A C69A -71(2) . . . . ?
C49 C57 C56A C69A -175.9(18) . . . . ?
C72A C57 C56A C69A 12(3) . . . . ?
C68 C69A C56A C57 -7(4) . . . . ?
C84 C51 C85A C74A -59.6(19) . . . . ?
C50 C51 C85A C74A 179.3(13) . . . . ?
C84A C51 C85A C74A -16(2) . . . . ?
C85 C51 C85A C74A 75.5(17) . . . . ?
C81 C18 C74A C85A 53.3(18) . . . . ?
C81A C18 C74A C85A 14(2) . . . . ?
C15 C18 C74A C85A -179.7(11) . . . . ?
C74 C18 C74A C85A -70.2(15) . . . . ?
C51 C85A C74A C18 2(3) . . . . ?
C84 C51 C84A C81A 71.3(18) . . . . ?
C85A C51 C84A C81A 13.8(19) . . . . ?
C50 C51 C84A C81A 179.7(11) . . . . ?
C85 C51 C84A C81A -52.5(18) . . . . ?
C51 C84A C81A C18 0(2) . . . . ?
C81 C18 C81A C84A -63.3(18) . . . . ?
C74A C18 C81A C84A -15(2) . . . . ?
C15 C18 C81A C84A 178.8(12) . . . . ?
C74 C18 C81A C84A 47.9(17) . . . . ?
C47A C45 C44A C46A 0(3) . . . . ?
C44 C45 C44A C46A -72(2) . . . . ?
C47 C45 C44A C46A 42(2) . . . . ?
C49 C45 C44A C46A -180.0(17) . . . . ?
C45 C44A C46A C43 -2(3) . . . . ?
C48A C43 C46A C44A 2(3) . . . . ?
C46 C43 C46A C44A 73(2) . . . . ?
C48 C43 C46A C44A -43(2) . . . . ?
C22 C43 C46A C44A 177.8(16) . . . . ?
C46 C43 C48A C47A -46(2) . . . . ?
C48 C43 C48A C47A 85(3) . . . . ?
C46A C43 C48A C47A -1(3) . . . . ?
C22 C43 C48A C47A -176.3(16) . . . . ?
C44 C45 C47A C48A 49(2) . . . . ?
C44A C45 C47A C48A 2(3) . . . . ?
C47 C45 C47A C48A -76(2) . . . . ?
C49 C45 C47A C48A -178.6(16) . . . . ?
C43 C48A C47A C45 -1(4) . . . . ?
C23 C22 C23A C24A -81(3) . . . . ?
C21A C22 C23A C24A 2(4) . . . . ?
C21 C22 C23A C24A 30(3) . . . . ?
C43 C22 C23A C24A 175(2) . . . . ?
C22 C23A C24A N2 6(4) . . . . ?
C20A N2 C24A C23A -16(4) . . . . ?
C20 N2 C24A C23A -45(4) . . . . ?
C24 N2 C24A C23A 70(3) . . . . ?
Cd2 N2 C24A C23A -177.4(19) 1_535 . . . ?
C20 N2 C20A C21A 88(10) . . . . ?
C24 N2 C20A C21A -27(5) . . . . ?
C24A N2 C20A C21A 17(5) . . . . ?
Cd2 N2 C20A C21A 175(3) 1_535 . . . ?
C23 C22 C21A C20A 43(4) . . . . ?
C23A C22 C21A C20A -2(4) . . . . ?
C21 C22 C21A C20A -70(4) . . . . ?
C43 C22 C21A C20A -175(3) . . . . ?
N2 C20A C21A C22 -8(6) . . . . ?
C32A C30 C79A C82A -2(3) . . . . ?
C79 C30 C79A C82A 71(3) . . . . ?
C32 C30 C79A C82A -51(2) . . . . ?
C27 C30 C79A C82A 172.7(16) . . . . ?
C82 C54 C82A C79A -84(3) . . . . ?
C83A C54 C82A C79A -24(3) . . . . ?
C83 C54 C82A C79A 30(2) . . . . ?
C50 C54 C82A C79A 172.6(16) . . . . ?
C30 C79A C82A C54 12(3) . . . . ?
C79 C30 C32A C83A -37(2) . . . . ?
C79A C30 C32A C83A 3(3) . . . . ?
C32 C30 C32A C83A 86(3) . . . . ?
C27 C30 C32A C83A -171.9(16) . . . . ?
C82 C54 C83A C32A 56(2) . . . . ?
C82A C54 C83A C32A 23(3) . . . . ?
C83 C54 C83A C32A -64.1(17) . . . . ?
C50 C54 C83A C32A -172.2(14) . . . . ?
C30 C32A C83A C54 -13(3) . . . . ?
C11 C12 C11A C6A 72(3) . . . . ?
C10A C12 C11A C6A 15(3) . . . . ?
C10 C12 C11A C6A -54(3) . . . . ?
C62 C12 C11A C6A -177.8(19) . . . . ?
C11 C12 C10A C5A -51(2) . . . . ?
C11A C12 C10A C5A -15(2) . . . . ?
C10 C12 C10A C5A 73.4(19) . . . . ?
C62 C12 C10A C5A 178.0(13) . . . . ?
C12 C10A C5A C7 -3(2) . . . . ?
C6 C7 C5A C10A 51(3) . . . . ?
C5 C7 C5A C10A -67.0(18) . . . . ?
C6A C7 C5A C10A 21(2) . . . . ?
C4 C7 C5A C10A -177.6(12) . . . . ?
C12 C11A C6A C7 4(4) . . . . ?
C6 C7 C6A C11A -76(4) . . . . ?
C5 C7 C6A C11A 50(3) . . . . ?
C5A C7 C6A C11A -22(3) . . . . ?
C4 C7 C6A C11A 177.8(18) . . . . ?
C40A C42 C39A C60A -14(4) . . . . ?
C39 C42 C39A C60A 81(3) . . . . ?
C41 C42 C39A C60A -178(2) . . . . ?
C40 C42 C39A C60A -32(4) . . . . ?
C42 C39A C60A C59 -7(5) . . . . ?
C61 C59 C60A C39A 46(4) . . . . ?
C61A C59 C60A C39A 17(4) . . . . ?
C60 C59 C60A C39A -79(4) . . . . ?
C58 C59 C60A C39A -175(3) . . . . ?
C39 C42 C40A C61A -13(7) . . . . ?
C39A C42 C40A C61A 31(7) . . . . ?
C41 C42 C40A C61A -167(4) . . . . ?
C40 C42 C40A C61A 126(17) . . . . ?
C42 C40A C61A C59 -22(8) . . . . ?
C61 C59 C61A C40A -75(5) . . . . ?
C60A C59 C61A C40A -4(4) . . . . ?
C60 C59 C61A C40A 42(4) . . . . ?
C58 C59 C61A C40A -172(3) . . . . ?
O8 C62 O7A Cd2 32.1(19) . . . . ?
O7 C62 O7A Cd2 -70.4(11) . . . . ?
C12 C62 O7A Cd2 -179.0(9) . . . . ?
O8 Cd2 O7A C62 -19.6(13) . . . . ?
N2 Cd2 O7A C62 156(2) 1_575 . . . ?
N1 Cd2 O7A C62 -116(2) 1_475 . . . ?
O4 Cd2 O7A C62 53(2) 1_566 . . . ?
O7 Cd2 O7A C62 66.1(13) . . . . ?
O3 Cd2 O7A C62 6(23) 1_566 . . . ?
C58 Cd2 O7A C62 53(3) 1_566 . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.092
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.011 0.005 0.000 1035 185 ' '
2 -0.015 0.486 0.500 557 119 ' '
_platon_squeeze_details          
;
;
