# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ROD-8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ROD-8
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H26 Cd2 O10, C3 H7 N O'
_chemical_formula_sum            'C49 H37 Cd2 N O12'
_chemical_formula_weight         1012.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.15100(10)
_cell_length_b                   24.8988(4)
_cell_length_c                   28.6097(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4060(10)
_cell_angle_gamma                90.00
_cell_volume                     5085.00(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      64.22

_exptl_crystal_description       block-like
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    7.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2012 CrysAlis171 .NET)
(compiled May 16 2012,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14688
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         64.22
_reflns_number_total             8079
_reflns_number_gt                5321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0616P)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         8079
_refine_ls_number_parameters     769
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.338(4) 0.5046(6) 0.8114(5) 0.053(4) Uani 0.711(3) 1 d PD A 1
C2 C 0.3951(14) 0.4650(4) 0.8495(4) 0.056(3) Uani 0.711(3) 1 d PD A 1
C3 C 0.5787(14) 0.4659(5) 0.8689(4) 0.062(3) Uani 0.711(3) 1 d P A 1
H3 H 0.6647 0.4899 0.8575 0.075 Uiso 0.711(3) 1 calc PR A 1
C4 C 0.6332(14) 0.4316(4) 0.9049(4) 0.064(3) Uani 0.711(3) 1 d P A 1
H4 H 0.7555 0.4332 0.9178 0.077 Uiso 0.711(3) 1 calc PR A 1
C5 C 0.5093(13) 0.3947(4) 0.9224(3) 0.050(2) Uani 0.711(3) 1 d PD A 1
C6 C 0.3254(15) 0.3938(5) 0.9028(4) 0.070(3) Uani 0.711(3) 1 d P A 1
H6 H 0.2399 0.3693 0.9137 0.084 Uiso 0.711(3) 1 calc PR A 1
C7 C 0.2706(16) 0.4287(5) 0.8675(4) 0.070(3) Uani 0.711(3) 1 d P A 1
H7 H 0.1470 0.4281 0.8554 0.085 Uiso 0.711(3) 1 calc PR A 1
C8 C 0.5623(15) 0.3577(5) 0.9623(3) 0.052(3) Uani 0.711(3) 1 d PD A 1
C9 C 0.4558(13) 0.3606(4) 1.0014(3) 0.054(3) Uani 0.711(3) 1 d PD A 1
H9 H 0.3542 0.3840 1.0010 0.065 Uiso 0.711(3) 1 calc PR A 1
C10 C 0.4970(14) 0.3299(4) 1.0405(3) 0.046(2) Uani 0.711(3) 1 d PDU A 1
C11 C 0.3855(13) 0.3400(4) 1.0829(3) 0.049(2) Uani 0.711(3) 1 d PD A 1
C12 C 0.1899(13) 0.3389(5) 1.0776(3) 0.061(3) Uani 0.711(3) 1 d P A 1
H12 H 0.1305 0.3302 1.0488 0.073 Uiso 0.711(3) 1 calc PR A 1
C13 C 0.0830(16) 0.3509(5) 1.1161(4) 0.063(3) Uani 0.711(3) 1 d P A 1
H13 H -0.0470 0.3498 1.1126 0.076 Uiso 0.711(3) 1 calc PR A 1
C14 C 0.1671(14) 0.3641(4) 1.1582(3) 0.042(3) Uani 0.711(3) 1 d PD A 1
C15 C 0.055(4) 0.3825(7) 1.1975(11) 0.045(4) Uani 0.711(3) 1 d PD . 1
C16 C 0.3602(14) 0.3650(4) 1.1632(4) 0.056(3) Uani 0.711(3) 1 d P A 1
H16 H 0.4182 0.3739 1.1921 0.067 Uiso 0.711(3) 1 calc PR A 1
C17 C 0.4676(14) 0.3533(4) 1.1270(3) 0.056(3) Uani 0.711(3) 1 d P A 1
H17 H 0.5974 0.3541 1.1316 0.067 Uiso 0.711(3) 1 calc PR A 1
C18 C 0.644(5) 0.2925(13) 1.0414(8) 0.044(2) Uani 0.711(3) 1 d PDU A 1
C19 C 0.6881(18) 0.2568(5) 1.0800(4) 0.059(3) Uani 0.711(3) 1 d P A 1
H19 H 0.6166 0.2585 1.1061 0.071 Uiso 0.711(3) 1 calc PR A 1
C20 C 0.8284(15) 0.2212(4) 1.0798(4) 0.0545(16) Uani 0.711(3) 1 d P A 1
H20 H 0.8535 0.1996 1.1060 0.065 Uiso 0.711(3) 1 calc PR A 1
C21 C 0.941(3) 0.2156(8) 1.0403(5) 0.0545(16) Uani 0.711(3) 1 d P A 1
C22 C 0.9031(13) 0.2507(4) 1.0013(3) 0.046(2) Uani 0.711(3) 1 d P A 1
C23 C 0.7531(12) 0.2885(4) 1.0018(3) 0.043(2) Uani 0.711(3) 1 d PD A 1
C24 C 0.7154(19) 0.3226(6) 0.9625(4) 0.045(2) Uani 0.711(3) 1 d PD A 1
C25 C 0.8289(19) 0.3165(6) 0.9225(5) 0.051(3) Uani 0.711(3) 1 d P A 1
H25 H 0.8044 0.3382 0.8964 0.061 Uiso 0.711(3) 1 calc PR A 1
C26 C 0.9691(17) 0.2804(5) 0.9222(4) 0.054(3) Uani 0.711(3) 1 d P A 1
H26 H 1.0386 0.2780 0.8958 0.064 Uiso 0.711(3) 1 calc PR A 1
C27 C 1.014(3) 0.2457(9) 0.9609(6) 0.047(2) Uani 0.711(3) 1 d P A 1
C28 C 1.1633(13) 0.2093(4) 0.9621(4) 0.050(2) Uani 0.711(3) 1 d PD A 1
C29 C 1.1981(15) 0.1780(5) 1.0006(4) 0.065(3) Uani 0.711(3) 1 d P A 1
H29 H 1.2970 0.1538 1.0008 0.078 Uiso 0.711(3) 1 calc PR A 1
C30 C 1.0940(14) 0.1807(4) 1.0392(3) 0.054(3) Uani 0.711(3) 1 d PD A 1
C31 C 1.1391(15) 0.1399(4) 1.0778(3) 0.057(3) Uani 0.711(3) 1 d PD A 1
C32 C 1.0028(16) 0.1070(6) 1.0954(4) 0.080(3) Uani 0.711(3) 1 d P A 1
H32 H 0.8778 0.1124 1.0856 0.096 Uiso 0.711(3) 1 calc PR A 1
C33 C 1.0493(15) 0.0662(5) 1.1273(4) 0.070(3) Uani 0.711(3) 1 d P A 1
H33 H 0.9564 0.0437 1.1375 0.084 Uiso 0.711(3) 1 calc PR A 1
C34 C 1.2320(15) 0.0593(5) 1.1435(4) 0.061(3) Uani 0.711(3) 1 d PD A 1
C35 C 1.2818(13) 0.0178(4) 1.1813(3) 0.081(3) Uani 0.711(3) 1 d PD A 1
C36 C 1.3699(17) 0.0916(6) 1.1286(5) 0.083(4) Uani 0.711(3) 1 d P A 1
H36 H 1.4937 0.0868 1.1397 0.099 Uiso 0.711(3) 1 calc PR A 1
C37 C 1.3216(15) 0.1329(5) 1.0959(4) 0.075(3) Uani 0.711(3) 1 d P A 1
H37 H 1.4148 0.1557 1.0863 0.090 Uiso 0.711(3) 1 calc PR A 1
C38 C 1.2767(13) 0.1996(4) 0.9204(3) 0.048(2) Uani 0.711(3) 1 d PD A 1
C39 C 1.4718(14) 0.2004(4) 0.9258(4) 0.059(3) Uani 0.711(3) 1 d P A 1
H39 H 1.5305 0.2125 0.9537 0.071 Uiso 0.711(3) 1 calc PR A 1
C40 C 1.5767(15) 0.1837(5) 0.8905(4) 0.058(3) Uani 0.711(3) 1 d P A 1
H40 H 1.7067 0.1852 0.8939 0.069 Uiso 0.711(3) 1 calc PR A 1
C41 C 1.4915(18) 0.1649(5) 0.8501(3) 0.060(4) Uani 0.711(3) 1 d PD A 1
C42 C 1.6062(11) 0.1418(3) 0.8126(3) 0.063(2) Uani 0.711(3) 1 d PD . 1
C43 C 1.2994(14) 0.1650(5) 0.8417(4) 0.052(3) Uani 0.711(3) 1 d P A 1
H43 H 1.2436 0.1534 0.8133 0.062 Uiso 0.711(3) 1 calc PR A 1
C44 C 1.1940(13) 0.1829(4) 0.8774(3) 0.058(3) Uani 0.711(3) 1 d P A 1
H44 H 1.0642 0.1839 0.8727 0.070 Uiso 0.711(3) 1 calc PR A 1
C31A C 0.986(2) 0.1552(6) 1.1184(6) 0.069(8) Uani 0.289(3) 1 d PGD A 2
C32A C 0.8861(17) 0.1105(7) 1.1319(7) 0.080(3) Uani 0.289(3) 1 d PGD A 2
H32A H 0.7567 0.1093 1.1265 0.096 Uiso 0.289(3) 1 calc PR A 2
C33A C 0.980(2) 0.0675(6) 1.1536(7) 0.070(3) Uani 0.289(3) 1 d PGD A 2
H33A H 0.9136 0.0375 1.1627 0.084 Uiso 0.289(3) 1 calc PR A 2
C34A C 1.174(2) 0.0693(7) 1.1617(7) 0.061(3) Uani 0.289(3) 1 d PGD A 2
C36A C 1.2731(17) 0.1140(8) 1.1481(8) 0.110(15) Uani 0.289(3) 1 d PGD A 2
H36A H 1.4025 0.1152 1.1536 0.132 Uiso 0.289(3) 1 calc PR A 2
C37A C 1.179(2) 0.1570(6) 1.1265(7) 0.075(3) Uani 0.289(3) 1 d PGD A 2
H37A H 1.2456 0.1870 1.1174 0.090 Uiso 0.289(3) 1 calc PR A 2
C45 C 0.127(2) 0.9315(9) 0.0609(7) 0.250(11) Uani 1 1 d . . .
H45A H 0.1194 0.9284 0.0941 0.375 Uiso 1 1 calc R . .
H45B H 0.0823 0.8990 0.0460 0.375 Uiso 1 1 calc R . .
H45C H 0.0521 0.9612 0.0495 0.375 Uiso 1 1 calc R . .
C46 C 0.386(3) 0.9315(12) 0.0023(6) 0.366(19) Uani 1 1 d U . .
H46A H 0.3700 0.8943 -0.0059 0.550 Uiso 1 1 calc R . .
H46B H 0.5159 0.9410 0.0012 0.550 Uiso 1 1 calc R . .
H46C H 0.3127 0.9533 -0.0196 0.550 Uiso 1 1 calc R . .
C47 C 0.453(3) 0.9468(8) 0.0841(6) 0.186(7) Uani 1 1 d . . .
H47 H 0.4105 0.9476 0.1142 0.224 Uiso 1 1 calc R . .
C1A C 0.343(10) 0.4897(18) 0.8027(16) 0.053(4) Uani 0.289(3) 1 d PD A 2
C2A C 0.469(3) 0.4532(9) 0.8325(8) 0.056(3) Uani 0.289(3) 1 d PD A 2
C3A C 0.655(3) 0.4624(9) 0.8480(8) 0.062(3) Uani 0.289(3) 1 d PD A 2
H3A H 0.7107 0.4951 0.8416 0.075 Uiso 0.289(3) 1 calc PR A 2
C4A C 0.758(3) 0.4236(8) 0.8727(8) 0.064(3) Uani 0.289(3) 1 d PD A 2
H4A H 0.8821 0.4301 0.8830 0.077 Uiso 0.289(3) 1 calc PR A 2
C5A C 0.675(2) 0.3749(7) 0.8819(7) 0.050(2) Uani 0.289(3) 1 d PD A 2
C6A C 0.489(3) 0.3651(9) 0.8666(9) 0.071(8) Uani 0.289(3) 1 d PD A 2
H6A H 0.4338 0.3323 0.8726 0.086 Uiso 0.289(3) 1 calc PR A 2
C7A C 0.389(3) 0.4046(9) 0.8422(10) 0.076(9) Uani 0.289(3) 1 d PD A 2
H7A H 0.2644 0.3983 0.8323 0.091 Uiso 0.289(3) 1 calc PR A 2
C8A C 0.615(4) 0.3426(14) 0.9764(9) 0.052(3) Uani 0.289(3) 1 d PD A 2
H8A H 0.5501 0.3710 0.9619 0.063 Uiso 0.289(3) 1 calc PR A 2
C9A C 0.572(4) 0.3272(13) 1.0215(10) 0.083(12) Uani 0.289(3) 1 d PD A 2
H9A H 0.4816 0.3466 1.0364 0.100 Uiso 0.289(3) 1 calc PR A 2
C10A C 0.660(12) 0.283(3) 1.045(2) 0.044(2) Uani 0.289(3) 1 d PDU A 2
C11A C 0.464(3) 0.2939(9) 1.1162(7) 0.057(7) Uani 0.289(3) 1 d PD A 2
C12A C 0.278(3) 0.2959(10) 1.1011(7) 0.080(10) Uani 0.289(3) 1 d PD A 2
H12A H 0.2379 0.2810 1.0725 0.097 Uiso 0.289(3) 1 calc PR A 2
C13A C 0.150(4) 0.3201(11) 1.1288(8) 0.074(10) Uani 0.289(3) 1 d PD A 2
H13A H 0.0232 0.3202 1.1192 0.088 Uiso 0.289(3) 1 calc PR A 2
C14A C 0.210(3) 0.3443(11) 1.1707(9) 0.042(3) Uani 0.289(3) 1 d PD A 2
C15A C 0.052(10) 0.367(2) 1.196(3) 0.045(4) Uani 0.289(3) 1 d PD A 2
C16A C 0.396(3) 0.3416(11) 1.1868(8) 0.056(3) Uani 0.289(3) 1 d PD A 2
H16A H 0.4373 0.3570 1.2152 0.067 Uiso 0.289(3) 1 calc PR A 2
C17A C 0.518(3) 0.3153(10) 1.1592(8) 0.063(7) Uani 0.289(3) 1 d PD A 2
H17A H 0.6422 0.3119 1.1701 0.076 Uiso 0.289(3) 1 calc PR A 2
C18A C 0.804(3) 0.2584(9) 1.0217(6) 0.043(2) Uani 0.289(3) 1 d PDU A 2
C19A C 0.619(5) 0.2663(15) 1.0904(10) 0.059(3) Uani 0.289(3) 1 d PD A 2
C20A C 0.727(3) 0.2252(9) 1.1110(8) 0.0545(16) Uani 0.289(3) 1 d PD A 2
H20A H 0.6976 0.2141 1.1407 0.065 Uiso 0.289(3) 1 calc PR A 2
C21A C 0.910(7) 0.2173(19) 1.0450(11) 0.0545(16) Uani 0.289(3) 1 d PD A 2
C22A C 0.848(3) 0.2747(9) 0.9767(6) 0.046(2) Uani 0.289(3) 1 d PD A 2
C23A C 0.753(5) 0.3162(16) 0.9526(10) 0.045(2) Uani 0.289(3) 1 d PD A 2
C24A C 0.931(2) 0.3060(8) 0.8867(6) 0.056(7) Uani 0.289(3) 1 d PD A 2
H24A H 0.9574 0.3162 0.8566 0.067 Uiso 0.289(3) 1 calc PR A 2
C25A C 0.784(4) 0.3312(11) 0.9069(9) 0.055(10) Uani 0.289(3) 1 d PD A 2
C26A C 1.043(3) 0.2660(8) 0.9086(8) 0.038(6) Uani 0.289(3) 1 d PD A 2
C27A C 0.995(7) 0.251(2) 0.9535(13) 0.047(2) Uani 0.289(3) 1 d PD A 2
C28A C 1.084(4) 0.2056(11) 0.9746(9) 0.050(2) Uani 0.289(3) 1 d PD A 2
H28A H 1.1764 0.1878 0.9591 0.060 Uiso 0.289(3) 1 calc PR A 2
C29A C 0.877(3) 0.1989(10) 1.0909(7) 0.0545(16) Uani 0.289(3) 1 d PD A 2
C30A C 1.034(3) 0.1873(12) 1.0187(8) 0.054(3) Uani 0.289(3) 1 d PD A 2
H30A H 1.0833 0.1551 1.0306 0.065 Uiso 0.289(3) 1 calc PR A 2
C35A C 1.2818(13) 0.0178(4) 1.1813(3) 0.081(3) Uani 0.289(3) 1 d PD A 2
C38A C 1.190(2) 0.2393(9) 0.8821(7) 0.043(6) Uani 0.289(3) 1 d PD A 2
C39A C 1.376(3) 0.2376(9) 0.8985(8) 0.050(6) Uani 0.289(3) 1 d PD A 2
H39A H 1.4148 0.2539 0.9266 0.060 Uiso 0.289(3) 1 calc PR A 2
C40A C 1.503(3) 0.2110(10) 0.8719(9) 0.066(9) Uani 0.289(3) 1 d PD A 2
H40A H 1.6291 0.2153 0.8805 0.079 Uiso 0.289(3) 1 calc PR A 2
C41A C 1.455(3) 0.1779(14) 0.8328(10) 0.060(4) Uani 0.289(3) 1 d PD A 2
C42A C 1.6062(11) 0.1418(3) 0.8126(3) 0.063(2) Uani 0.289(3) 1 d PD . 2
C43A C 1.265(3) 0.1844(12) 0.8159(9) 0.056(7) Uani 0.289(3) 1 d PD A 2
H43A H 1.2270 0.1700 0.7869 0.067 Uiso 0.289(3) 1 calc PR A 2
C44A C 1.134(3) 0.2117(9) 0.8417(7) 0.052(6) Uani 0.289(3) 1 d PD A 2
H44A H 1.0078 0.2113 0.8315 0.062 Uiso 0.289(3) 1 calc PR A 2
Cd1 Cd 0.19646(6) 0.57891(2) 0.746200(16) 0.04907(16) Uani 1 1 d . . .
Cd2 Cd 0.65257(7) 0.53774(2) 0.735020(19) 0.05995(19) Uani 1 1 d . . .
H6O1 H 0.823(8) 0.4369(6) 0.759(3) 0.072 Uiso 1 1 d D . .
H6O2 H 0.9496(18) 0.471(2) 0.765(3) 0.072 Uiso 1 1 d D . .
N1 N 0.324(2) 0.9405(8) 0.0500(5) 0.244(9) Uani 1 1 d . . .
O1 O 0.1189(6) 0.40704(19) 1.23213(16) 0.0548(12) Uani 1 1 d . . .
O2 O -0.1167(7) 0.3675(2) 1.19322(17) 0.0679(15) Uani 1 1 d . . .
O3 O 1.7786(7) 0.1460(2) 0.81681(18) 0.0797(17) Uani 1 1 d . . .
O4 O 1.5276(6) 0.1130(2) 0.78014(16) 0.0580(12) Uani 1 1 d . . .
O5 O 0.8067(8) 0.5448(3) 0.6686(2) 0.102(2) Uani 1 1 d D . .
H5O1 H 0.7479 0.5274 0.6468 0.153 Uiso 1 1 d RD . .
H5O2 H 0.8116 0.5778 0.6610 0.153 Uiso 1 1 d RD . .
O6 O 0.8310(8) 0.4706(2) 0.7617(3) 0.114(3) Uani 1 1 d D . .
O7 O 1.4498(8) 0.0191(2) 1.1970(2) 0.092(2) Uani 1 1 d . . .
O8 O 0.1712(8) 0.5007(2) 0.7972(2) 0.0892(19) Uani 1 1 d . . .
O9 O 0.4496(7) 0.5346(2) 0.79352(18) 0.0653(14) Uani 1 1 d . . .
O10 O 1.1635(7) -0.0181(2) 1.18858(18) 0.0663(14) Uani 1 1 d . . .
O11 O 0.628(2) 0.9518(7) 0.0809(4) 0.248(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O9 1.22(3) . ?
C1 O8 1.24(2) . ?
C1 C2 1.509(14) . ?
C2 C7 1.389(15) . ?
C2 C3 1.395(14) . ?
C3 C4 1.376(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(13) . ?
C5 C8 1.498(12) . ?
C6 C7 1.371(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.391(11) . ?
C8 C24 1.402(12) . ?
C9 C10 1.373(12) . ?
C9 H9 0.9300 . ?
C10 C18 1.401(12) . ?
C10 C11 1.514(13) . ?
C11 C12 1.398(13) . ?
C11 C17 1.399(13) . ?
C12 C13 1.411(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(15) . ?
C13 H13 0.9300 . ?
C14 C16 1.381(14) . ?
C14 C15 1.491(14) . ?
C15 O1 1.23(3) . ?
C15 O2 1.28(3) . ?
C15 Cd1 2.664(12) 3_567 ?
C16 C17 1.357(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.418(12) . ?
C18 C19 1.439(15) . ?
C19 C20 1.339(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.432(14) . ?
C20 H20 0.9300 . ?
C21 C30 1.401(15) . ?
C21 C22 1.429(15) . ?
C22 C23 1.429(12) . ?
C22 C27 1.448(15) . ?
C23 C24 1.422(11) . ?
C24 C25 1.449(15) . ?
C25 C26 1.347(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.426(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(15) . ?
C28 C29 1.361(14) . ?
C28 C38 1.501(12) . ?
C29 C30 1.368(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.522(11) . ?
C31 C37 1.386(14) . ?
C31 C32 1.390(15) . ?
C32 C33 1.393(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(14) . ?
C33 H33 0.9300 . ?
C34 C36 1.362(17) . ?
C34 C35 1.522(13) . ?
C35 O10 1.256(10) . ?
C35 O7 1.257(9) . ?
C36 C37 1.418(17) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.395(13) . ?
C38 C44 1.397(13) . ?
C39 C40 1.359(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.356(16) . ?
C40 H40 0.9300 . ?
C41 C43 1.381(16) . ?
C41 C42 1.504(11) . ?
C42 O3 1.236(8) . ?
C42 O4 1.277(8) . ?
C42 Cd1 2.748(7) 2_746 ?
C43 C44 1.378(13) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C31A C32A 1.3900 . ?
C31A C37A 1.3900 . ?
C31A C29A 1.526(14) . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9300 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9300 . ?
C34A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9300 . ?
C37A H37A 0.9300 . ?
C45 N1 1.48(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N1 1.48(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O11 1.268(19) . ?
C47 N1 1.307(19) . ?
C47 H47 0.9300 . ?
C1A O8 1.26(6) . ?
C1A O9 1.38(7) . ?
C1A C2A 1.51(2) . ?
C2A C7A 1.375(18) . ?
C2A C3A 1.394(18) . ?
C3A C4A 1.385(17) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.384(17) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.394(17) . ?
C5A C25A 1.494(18) . ?
C6A C7A 1.383(17) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C23A 1.395(18) . ?
C8A C9A 1.396(19) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.415(19) . ?
C9A H9A 0.9300 . ?
C10A C18A 1.405(14) . ?
C10A C19A 1.409(19) . ?
C11A C17A 1.372(18) . ?
C11A C12A 1.380(18) . ?
C11A C19A 1.53(2) . ?
C12A C13A 1.383(18) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.387(19) . ?
C13A H13A 0.9300 . ?
C14A C16A 1.386(19) . ?
C14A C15A 1.50(2) . ?
C15A O2 1.20(7) . ?
C15A O1 1.48(8) . ?
C16A C17A 1.376(18) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C18A C22A 1.406(17) . ?
C18A C21A 1.420(19) . ?
C19A C20A 1.392(19) . ?
C20A C29A 1.408(18) . ?
C20A H20A 0.9300 . ?
C21A C30A 1.411(19) . ?
C21A C29A 1.423(18) . ?
C22A C23A 1.397(14) . ?
C22A C27A 1.403(19) . ?
C23A C25A 1.390(18) . ?
C24A C25A 1.382(18) . ?
C24A C26A 1.400(17) . ?
C24A H24A 0.9300 . ?
C26A C27A 1.401(19) . ?
C26A C38A 1.489(18) . ?
C27A C28A 1.415(19) . ?
C28A C30A 1.409(19) . ?
C28A H28A 0.9300 . ?
C30A H30A 0.9300 . ?
C38A C39A 1.384(17) . ?
C38A C44A 1.384(17) . ?
C39A C40A 1.384(18) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.414(19) . ?
C40A H40A 0.9300 . ?
C41A C43A 1.424(19) . ?
C43A C44A 1.406(18) . ?
C43A H43A 0.9300 . ?
C44A H44A 0.9300 . ?
Cd1 O10 2.241(5) 4_465 ?
Cd1 O2 2.286(5) 3_567 ?
Cd1 O4 2.315(4) 2_756 ?
Cd1 O1 2.400(4) 3_567 ?
Cd1 O8 2.446(6) . ?
Cd1 O9 2.457(5) . ?
Cd1 O3 2.471(5) 2_756 ?
Cd1 C15 2.664(12) 3_567 ?
Cd1 C42A 2.748(8) 2_756 ?
Cd1 C42 2.748(8) 2_756 ?
Cd1 Cd2 3.4519(7) . ?
Cd2 O6 2.211(6) . ?
Cd2 O7 2.259(5) 4_465 ?
Cd2 O5 2.261(6) . ?
Cd2 O9 2.281(5) . ?
Cd2 O1 2.294(5) 3_667 ?
Cd2 O4 2.300(5) 2_756 ?
O1 Cd2 2.294(5) 3_667 ?
O1 Cd1 2.400(4) 3_567 ?
O2 Cd1 2.286(5) 3_567 ?
O3 Cd1 2.471(5) 2_746 ?
O4 Cd2 2.300(5) 2_746 ?
O4 Cd1 2.315(4) 2_746 ?
O5 H5O1 0.8501 . ?
O5 H5O2 0.8501 . ?
O6 H6O1 0.846(10) . ?
O6 H6O2 0.848(11) . ?
O7 Cd2 2.259(5) 4_666 ?
O10 Cd1 2.241(5) 4_666 ?

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 C1 O8 123.2(11) . . ?
O9 C1 C2 123.1(17) . . ?
O8 C1 C2 113(2) . . ?
C7 C2 C3 118.2(10) . . ?
C7 C2 C1 122.8(14) . . ?
C3 C2 C1 118.9(14) . . ?
C4 C3 C2 120.4(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.4(9) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.0(9) . . ?
C4 C5 C8 122.9(9) . . ?
C6 C5 C8 119.1(9) . . ?
C7 C6 C5 120.4(10) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 121.6(10) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 C24 119.7(9) . . ?
C9 C8 C5 117.0(8) . . ?
C24 C8 C5 123.2(9) . . ?
C10 C9 C8 121.6(10) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C18 120.7(10) . . ?
C9 C10 C11 117.6(9) . . ?
C18 C10 C11 121.6(9) . . ?
C12 C11 C17 117.8(9) . . ?
C12 C11 C10 118.7(8) . . ?
C17 C11 C10 123.4(9) . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C16 119.1(10) . . ?
C13 C14 C15 121.0(16) . . ?
C16 C14 C15 119.7(16) . . ?
O1 C15 O2 122.0(12) . . ?
O1 C15 C14 124.7(18) . . ?
O2 C15 C14 113(2) . . ?
O1 C15 Cd1 64.2(6) . 3_567 ?
O2 C15 Cd1 59.1(5) . 3_567 ?
C14 C15 Cd1 168(2) . 3_567 ?
C17 C16 C14 121.6(9) . . ?
C17 C16 H16 119.2 . . ?
C14 C16 H16 119.2 . . ?
C16 C17 C11 120.9(9) . . ?
C16 C17 H17 119.6 . . ?
C11 C17 H17 119.6 . . ?
C10 C18 C23 118.6(10) . . ?
C10 C18 C19 123.8(10) . . ?
C23 C18 C19 117.6(9) . . ?
C20 C19 C18 122.5(10) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 121.5(10) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C30 C21 C22 118.1(10) . . ?
C30 C21 C20 123.7(11) . . ?
C22 C21 C20 118.0(10) . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 C27 119.0(9) . . ?
C23 C22 C27 120.8(9) . . ?
C18 C23 C24 120.2(9) . . ?
C18 C23 C22 120.3(9) . . ?
C24 C23 C22 119.5(8) . . ?
C8 C24 C23 119.1(8) . . ?
C8 C24 C25 122.4(10) . . ?
C23 C24 C25 118.3(9) . . ?
C26 C25 C24 121.8(11) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 122.2(11) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 123.3(12) . . ?
C28 C27 C22 119.3(10) . . ?
C26 C27 C22 117.3(10) . . ?
C29 C28 C27 119.5(10) . . ?
C29 C28 C38 118.0(9) . . ?
C27 C28 C38 122.2(10) . . ?
C28 C29 C30 122.9(10) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C21 120.9(10) . . ?
C29 C30 C31 116.8(9) . . ?
C21 C30 C31 122.0(10) . . ?
C37 C31 C32 117.1(9) . . ?
C37 C31 C30 120.6(10) . . ?
C32 C31 C30 122.2(9) . . ?
C31 C32 C33 121.4(10) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 120.0(11) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C36 C34 C33 120.8(10) . . ?
C36 C34 C35 118.7(10) . . ?
C33 C34 C35 120.3(10) . . ?
O10 C35 O7 126.7(8) . . ?
O10 C35 C34 118.0(8) . . ?
O7 C35 C34 114.5(8) . . ?
C34 C36 C37 118.9(11) . . ?
C34 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C31 C37 C36 121.7(11) . . ?
C31 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C44 118.1(8) . . ?
C39 C38 C28 119.6(9) . . ?
C44 C38 C28 121.8(9) . . ?
C40 C39 C38 120.4(10) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.9(10) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C43 122.7(9) . . ?
C40 C41 C42 120.2(11) . . ?
C43 C41 C42 117.1(10) . . ?
O3 C42 O4 120.8(7) . . ?
O3 C42 C41 118.8(8) . . ?
O4 C42 C41 119.9(8) . . ?
O3 C42 Cd1 64.1(4) . 2_746 ?
O4 C42 Cd1 57.0(3) . 2_746 ?
C41 C42 Cd1 167.6(7) . 2_746 ?
C44 C43 C41 117.0(10) . . ?
C44 C43 H43 121.5 . . ?
C41 C43 H43 121.5 . . ?
C43 C44 C38 121.8(9) . . ?
C43 C44 H44 119.1 . . ?
C38 C44 H44 119.1 . . ?
C32A C31A C37A 120.0 . . ?
C32A C31A C29A 117.5(15) . . ?
C37A C31A C29A 122.3(15) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C36A 120.0 . . ?
C34A C36A C37A 120.0 . . ?
C34A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C31A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C31A C37A H37A 120.0 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 N1 127.7(19) . . ?
O11 C47 H47 116.2 . . ?
N1 C47 H47 116.2 . . ?
O8 C1A O9 110(2) . . ?
O8 C1A C2A 138(6) . . ?
O9 C1A C2A 106(4) . . ?
C7A C2A C3A 118.9(18) . . ?
C7A C2A C1A 114(3) . . ?
C3A C2A C1A 127(3) . . ?
C4A C3A C2A 121.1(18) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C5A C4A C3A 119.1(17) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 120.4(16) . . ?
C4A C5A C25A 121(2) . . ?
C6A C5A C25A 118.8(19) . . ?
C7A C6A C5A 119.5(18) . . ?
C7A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C2A C7A C6A 121.0(18) . . ?
C2A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C23A C8A C9A 122(3) . . ?
C23A C8A H8A 119.2 . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A C10A 123(3) . . ?
C8A C9A H9A 118.7 . . ?
C10A C9A H9A 118.7 . . ?
C18A C10A C19A 120(2) . . ?
C18A C10A C9A 115(2) . . ?
C19A C10A C9A 124(2) . . ?
C17A C11A C12A 118.6(19) . . ?
C17A C11A C19A 116(2) . . ?
C12A C11A C19A 125(2) . . ?
C11A C12A C13A 120(2) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A C14A 120(2) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A H13A 119.9 . . ?
C16A C14A C13A 121(2) . . ?
C16A C14A C15A 127(4) . . ?
C13A C14A C15A 113(4) . . ?
O2 C15A O1 109(2) . . ?
O2 C15A C14A 138(7) . . ?
O1 C15A C14A 112(5) . . ?
C17A C16A C14A 117(2) . . ?
C17A C16A H16A 121.3 . . ?
C14A C16A H16A 121.3 . . ?
C11A C17A C16A 123(2) . . ?
C11A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
C10A C18A C22A 122(2) . . ?
C10A C18A C21A 119(2) . . ?
C22A C18A C21A 120(2) . . ?
C20A C19A C10A 118(2) . . ?
C20A C19A C11A 122(2) . . ?
C10A C19A C11A 120(2) . . ?
C19A C20A C29A 125.9(19) . . ?
C19A C20A H20A 117.1 . . ?
C29A C20A H20A 117.1 . . ?
C30A C21A C18A 118(2) . . ?
C30A C21A C29A 118(2) . . ?
C18A C21A C29A 124(2) . . ?
C23A C22A C27A 115.8(18) . . ?
C23A C22A C18A 122(2) . . ?
C27A C22A C18A 122(2) . . ?
C25A C23A C8A 119(2) . . ?
C25A C23A C22A 124.2(18) . . ?
C8A C23A C22A 117(2) . . ?
C25A C24A C26A 124.4(18) . . ?
C25A C24A H24A 117.8 . . ?
C26A C24A H24A 117.8 . . ?
C24A C25A C23A 116.0(18) . . ?
C24A C25A C5A 121.2(19) . . ?
C23A C25A C5A 122.7(18) . . ?
C24A C26A C27A 115.8(17) . . ?
C24A C26A C38A 119.6(18) . . ?
C27A C26A C38A 124.4(19) . . ?
C26A C27A C22A 123.5(18) . . ?
C26A C27A C28A 118(2) . . ?
C22A C27A C28A 118(2) . . ?
C30A C28A C27A 121(2) . . ?
C30A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C20A C29A C21A 113.5(18) . . ?
C20A C29A C31A 119.8(17) . . ?
C21A C29A C31A 126.6(19) . . ?
C28A C30A C21A 120(2) . . ?
C28A C30A H30A 119.8 . . ?
C21A C30A H30A 119.8 . . ?
C39A C38A C44A 119.4(18) . . ?
C39A C38A C26A 122.5(17) . . ?
C44A C38A C26A 117.9(17) . . ?
C38A C39A C40A 119(2) . . ?
C38A C39A H39A 120.7 . . ?
C40A C39A H39A 120.7 . . ?
C39A C40A C41A 125(2) . . ?
C39A C40A H40A 117.3 . . ?
C41A C40A H40A 117.3 . . ?
C40A C41A C43A 112.4(18) . . ?
C44A C43A C41A 122(2) . . ?
C44A C43A H43A 119.0 . . ?
C41A C43A H43A 119.0 . . ?
C38A C44A C43A 120.6(19) . . ?
C38A C44A H44A 119.7 . . ?
C43A C44A H44A 119.7 . . ?
O10 Cd1 O2 158.77(18) 4_465 3_567 ?
O10 Cd1 O4 93.60(18) 4_465 2_756 ?
O2 Cd1 O4 106.78(18) 3_567 2_756 ?
O10 Cd1 O1 103.25(18) 4_465 3_567 ?
O2 Cd1 O1 55.84(16) 3_567 3_567 ?
O4 Cd1 O1 149.66(17) 2_756 3_567 ?
O10 Cd1 O8 83.8(2) 4_465 . ?
O2 Cd1 O8 89.0(2) 3_567 . ?
O4 Cd1 O8 125.47(18) 2_756 . ?
O1 Cd1 O8 81.86(18) 3_567 . ?
O10 Cd1 O9 98.25(19) 4_465 . ?
O2 Cd1 O9 93.06(18) 3_567 . ?
O4 Cd1 O9 74.31(17) 2_756 . ?
O1 Cd1 O9 126.59(17) 3_567 . ?
O8 Cd1 O9 52.54(17) . . ?
O10 Cd1 O3 85.9(2) 4_465 2_756 ?
O2 Cd1 O3 101.0(2) 3_567 2_756 ?
O4 Cd1 O3 54.20(16) 2_756 2_756 ?
O1 Cd1 O3 101.51(17) 3_567 2_756 ?
O8 Cd1 O3 169.7(2) . 2_756 ?
O9 Cd1 O3 128.51(17) . 2_756 ?
O10 Cd1 C15 130.1(6) 4_465 3_567 ?
O2 Cd1 C15 28.7(6) 3_567 3_567 ?
O4 Cd1 C15 133.1(4) 2_756 3_567 ?
O1 Cd1 C15 27.5(7) 3_567 3_567 ?
O8 Cd1 C15 81.4(6) . 3_567 ?
O9 Cd1 C15 109.3(8) . 3_567 ?
O3 Cd1 C15 106.1(6) 2_756 3_567 ?
O10 Cd1 C42A 88.3(2) 4_465 2_756 ?
O2 Cd1 C42A 107.0(2) 3_567 2_756 ?
O4 Cd1 C42A 27.55(19) 2_756 2_756 ?
O1 Cd1 C42A 126.8(2) 3_567 2_756 ?
O8 Cd1 C42A 151.3(2) . 2_756 ?
O9 Cd1 C42A 101.8(2) . 2_756 ?
O3 Cd1 C42A 26.72(18) 2_756 2_756 ?
C15 Cd1 C42A 123.6(5) 3_567 2_756 ?
O10 Cd1 C42 88.3(2) 4_465 2_756 ?
O2 Cd1 C42 107.0(2) 3_567 2_756 ?
O4 Cd1 C42 27.55(19) 2_756 2_756 ?
O1 Cd1 C42 126.8(2) 3_567 2_756 ?
O8 Cd1 C42 151.3(2) . 2_756 ?
O9 Cd1 C42 101.8(2) . 2_756 ?
O3 Cd1 C42 26.72(18) 2_756 2_756 ?
C15 Cd1 C42 123.6(5) 3_567 2_756 ?
C42A Cd1 C42 0.0(4) 2_756 2_756 ?
O10 Cd1 Cd2 77.87(13) 4_465 . ?
O2 Cd1 Cd2 121.55(12) 3_567 . ?
O4 Cd1 Cd2 41.42(12) 2_756 . ?
O1 Cd1 Cd2 167.13(11) 3_567 . ?
O8 Cd1 Cd2 85.54(14) . . ?
O9 Cd1 Cd2 41.27(12) . . ?
O3 Cd1 Cd2 91.35(12) 2_756 . ?
C15 Cd1 Cd2 147.0(8) 3_567 . ?
C42A Cd1 Cd2 65.80(17) 2_756 . ?
C42 Cd1 Cd2 65.80(17) 2_756 . ?
O6 Cd2 O7 92.0(2) . 4_465 ?
O6 Cd2 O5 92.8(3) . . ?
O7 Cd2 O5 88.6(2) 4_465 . ?
O6 Cd2 O9 95.7(3) . . ?
O7 Cd2 O9 85.0(2) 4_465 . ?
O5 Cd2 O9 169.5(2) . . ?
O6 Cd2 O1 85.9(2) . 3_667 ?
O7 Cd2 O1 173.85(19) 4_465 3_667 ?
O5 Cd2 O1 85.8(2) . 3_667 ?
O9 Cd2 O1 100.90(17) . 3_667 ?
O6 Cd2 O4 170.4(3) . 2_756 ?
O7 Cd2 O4 94.7(2) 4_465 2_756 ?
O5 Cd2 O4 94.2(2) . 2_756 ?
O9 Cd2 O4 78.04(16) . 2_756 ?
O1 Cd2 O4 88.07(17) 3_667 2_756 ?
O6 Cd2 Cd1 136.2(2) . . ?
O7 Cd2 Cd1 69.36(15) 4_465 . ?
O5 Cd2 Cd1 124.42(16) . . ?
O9 Cd2 Cd1 45.27(12) . . ?
O1 Cd2 Cd1 115.98(11) 3_667 . ?
O4 Cd2 Cd1 41.75(11) 2_756 . ?
C47 N1 C45 119.8(17) . . ?
C47 N1 C46 118.1(18) . . ?
C45 N1 C46 120.8(14) . . ?
C15 O1 C15A 12(5) . . ?
C15 O1 Cd2 148.3(8) . 3_667 ?
C15A O1 Cd2 151.2(17) . 3_667 ?
C15 O1 Cd1 88.3(9) . 3_567 ?
C15A O1 Cd1 90.3(19) . 3_567 ?
Cd2 O1 Cd1 117.66(19) 3_667 3_567 ?
C15A O2 C15 17(3) . . ?
C15A O2 Cd1 104(3) . 3_567 ?
C15 O2 Cd1 92.2(8) . 3_567 ?
C42 O3 Cd1 89.2(4) . 2_746 ?
C42 O4 Cd2 144.3(5) . 2_746 ?
C42 O4 Cd1 95.5(4) . 2_746 ?
Cd2 O4 Cd1 96.83(18) 2_746 2_746 ?
Cd2 O5 H5O1 109.4 . . ?
Cd2 O5 H5O2 108.6 . . ?
H5O1 O5 H5O2 109.5 . . ?
Cd2 O6 H6O1 133(5) . . ?
Cd2 O6 H6O2 125(5) . . ?
H6O1 O6 H6O2 96(2) . . ?
C35 O7 Cd2 136.8(6) . 4_666 ?
C1 O8 C1A 21(2) . . ?
C1 O8 Cd1 91.6(10) . . ?
C1A O8 Cd1 98(3) . . ?
C1 O9 C1A 19(3) . . ?
C1 O9 Cd2 141.8(7) . . ?
C1A O9 Cd2 123(2) . . ?
C1 O9 Cd1 91.6(7) . . ?
C1A O9 Cd1 94.1(16) . . ?
Cd2 O9 Cd1 93.46(18) . . ?
C35 O10 Cd1 124.1(5) . 4_666 ?

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
O9 C1 C2 C7 -175.6(12) . . . . ?
O8 C1 C2 C7 -1.5(18) . . . . ?
O9 C1 C2 C3 6.8(19) . . . . ?
O8 C1 C2 C3 -179.1(11) . . . . ?
C7 C2 C3 C4 0.0(18) . . . . ?
C1 C2 C3 C4 177.7(11) . . . . ?
C2 C3 C4 C5 1.1(18) . . . . ?
C3 C4 C5 C6 -0.9(17) . . . . ?
C3 C4 C5 C8 -178.3(10) . . . . ?
C4 C5 C6 C7 -0.3(17) . . . . ?
C8 C5 C6 C7 177.2(11) . . . . ?
C5 C6 C7 C2 1.4(19) . . . . ?
C3 C2 C7 C6 -1.2(19) . . . . ?
C1 C2 C7 C6 -178.8(12) . . . . ?
C4 C5 C8 C9 122.2(11) . . . . ?
C6 C5 C8 C9 -55.2(14) . . . . ?
C4 C5 C8 C24 -55.6(18) . . . . ?
C6 C5 C8 C24 127.0(14) . . . . ?
C24 C8 C9 C10 0.2(15) . . . . ?
C5 C8 C9 C10 -177.7(10) . . . . ?
C8 C9 C10 C18 -3(2) . . . . ?
C8 C9 C10 C11 173.9(10) . . . . ?
C9 C10 C11 C12 53.2(13) . . . . ?
C18 C10 C11 C12 -130(2) . . . . ?
C9 C10 C11 C17 -123.2(11) . . . . ?
C18 C10 C11 C17 54(3) . . . . ?
C17 C11 C12 C13 0.0(17) . . . . ?
C10 C11 C12 C13 -176.7(11) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C16 -0.8(19) . . . . ?
C12 C13 C14 C15 173.5(14) . . . . ?
C13 C14 C15 O1 -162(2) . . . . ?
C16 C14 C15 O1 13(3) . . . . ?
C13 C14 C15 O2 22(3) . . . . ?
C16 C14 C15 O2 -163.7(16) . . . . ?
C13 C14 C15 Cd1 -24(6) . . . 3_567 ?
C16 C14 C15 Cd1 150(5) . . . 3_567 ?
C13 C14 C16 C17 0.3(17) . . . . ?
C15 C14 C16 C17 -174.0(14) . . . . ?
C14 C16 C17 C11 0.3(17) . . . . ?
C12 C11 C17 C16 -0.4(16) . . . . ?
C10 C11 C17 C16 176.1(10) . . . . ?
C9 C10 C18 C23 2(4) . . . . ?
C11 C10 C18 C23 -174(2) . . . . ?
C9 C10 C18 C19 -176(3) . . . . ?
C11 C10 C18 C19 7(5) . . . . ?
C10 C18 C19 C20 179(3) . . . . ?
C23 C18 C19 C20 1(5) . . . . ?
C18 C19 C20 C21 -2(3) . . . . ?
C19 C20 C21 C30 177.0(17) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C30 C21 C22 C23 -177.3(14) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C30 C21 C22 C27 5(3) . . . . ?
C20 C21 C22 C27 -179.9(19) . . . . ?
C10 C18 C23 C24 1(5) . . . . ?
C19 C18 C23 C24 180(2) . . . . ?
C10 C18 C23 C22 -180(2) . . . . ?
C19 C18 C23 C22 -1(4) . . . . ?
C21 C22 C23 C18 2(3) . . . . ?
C27 C22 C23 C18 179(3) . . . . ?
C21 C22 C23 C24 -179.0(16) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C9 C8 C24 C23 3(2) . . . . ?
C5 C8 C24 C23 -179.2(12) . . . . ?
C9 C8 C24 C25 178.3(13) . . . . ?
C5 C8 C24 C25 -4(2) . . . . ?
C18 C23 C24 C8 -4(3) . . . . ?
C22 C23 C24 C8 176.9(12) . . . . ?
C18 C23 C24 C25 -179(2) . . . . ?
C22 C23 C24 C25 1.6(19) . . . . ?
C8 C24 C25 C26 -176.2(16) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 -177.6(19) . . . . ?
C25 C26 C27 C22 0(3) . . . . ?
C21 C22 C27 C28 -4(3) . . . . ?
C23 C22 C27 C28 178.3(15) . . . . ?
C21 C22 C27 C26 178.2(18) . . . . ?
C23 C22 C27 C26 1(3) . . . . ?
C26 C27 C28 C29 179.3(17) . . . . ?
C22 C27 C28 C29 2(3) . . . . ?
C26 C27 C28 C38 -7(3) . . . . ?
C22 C27 C28 C38 176.0(15) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C38 C28 C29 C30 -175.0(10) . . . . ?
C28 C29 C30 C21 2(2) . . . . ?
C28 C29 C30 C31 174.9(10) . . . . ?
C22 C21 C30 C29 -4(3) . . . . ?
C20 C21 C30 C29 -178.6(16) . . . . ?
C22 C21 C30 C31 -176.8(14) . . . . ?
C20 C21 C30 C31 9(3) . . . . ?
C29 C30 C31 C37 51.2(14) . . . . ?
C21 C30 C31 C37 -135.6(16) . . . . ?
C29 C30 C31 C32 -126.5(12) . . . . ?
C21 C30 C31 C32 46.6(19) . . . . ?
C37 C31 C32 C33 -4.5(18) . . . . ?
C30 C31 C32 C33 173.3(11) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C36 -1(2) . . . . ?
C32 C33 C34 C35 175.0(11) . . . . ?
C36 C34 C35 O10 -167.1(11) . . . . ?
C33 C34 C35 O10 17.3(16) . . . . ?
C36 C34 C35 O7 3.0(16) . . . . ?
C33 C34 C35 O7 -172.7(10) . . . . ?
C33 C34 C36 C37 0(2) . . . . ?
C35 C34 C36 C37 -175.5(11) . . . . ?
C32 C31 C37 C36 4.0(18) . . . . ?
C30 C31 C37 C36 -173.8(11) . . . . ?
C34 C36 C37 C31 -2(2) . . . . ?
C29 C28 C38 C39 -54.4(14) . . . . ?
C27 C28 C38 C39 131.3(17) . . . . ?
C29 C28 C38 C44 117.3(12) . . . . ?
C27 C28 C38 C44 -57.0(19) . . . . ?
C44 C38 C39 C40 -2.1(16) . . . . ?
C28 C38 C39 C40 169.9(11) . . . . ?
C38 C39 C40 C41 -1.6(19) . . . . ?
C39 C40 C41 C43 4(2) . . . . ?
C39 C40 C41 C42 -174.5(11) . . . . ?
C40 C41 C42 O3 -8.4(16) . . . . ?
C43 C41 C42 O3 172.8(10) . . . . ?
C40 C41 C42 O4 163.5(11) . . . . ?
C43 C41 C42 O4 -15.4(14) . . . . ?
C40 C41 C42 Cd1 92(4) . . . 2_746 ?
C43 C41 C42 Cd1 -87(3) . . . 2_746 ?
C40 C41 C43 C44 -3.0(19) . . . . ?
C42 C41 C43 C44 175.8(10) . . . . ?
C41 C43 C44 C38 -0.9(17) . . . . ?
C39 C38 C44 C43 3.4(16) . . . . ?
C28 C38 C44 C43 -168.5(10) . . . . ?
C37A C31A C32A C33A 0.0 . . . . ?
C29A C31A C32A C33A 174.7(18) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C36A 0.0 . . . . ?
C33A C34A C36A C37A 0.0 . . . . ?
C34A C36A C37A C31A 0.0 . . . . ?
C32A C31A C37A C36A 0.0 . . . . ?
C29A C31A C37A C36A -174.4(19) . . . . ?
O8 C1A C2A C7A 34(6) . . . . ?
O9 C1A C2A C7A -176(3) . . . . ?
O8 C1A C2A C3A -150(4) . . . . ?
O9 C1A C2A C3A 0(5) . . . . ?
C7A C2A C3A C4A 0(2) . . . . ?
C1A C2A C3A C4A -176(3) . . . . ?
C2A C3A C4A C5A 0.3(19) . . . . ?
C3A C4A C5A C6A 0(3) . . . . ?
C3A C4A C5A C25A 177.8(19) . . . . ?
C4A C5A C6A C7A 0(4) . . . . ?
C25A C5A C6A C7A -178(2) . . . . ?
C3A C2A C7A C6A -1(4) . . . . ?
C1A C2A C7A C6A 176(3) . . . . ?
C5A C6A C7A C2A 1(4) . . . . ?
C23A C8A C9A C10A -2(9) . . . . ?
C8A C9A C10A C18A 4(13) . . . . ?
C8A C9A C10A C19A -179(7) . . . . ?
C17A C11A C12A C13A 1.3(19) . . . . ?
C19A C11A C12A C13A 177(3) . . . . ?
C11A C12A C13A C14A 3(2) . . . . ?
C12A C13A C14A C16A -4(4) . . . . ?
C12A C13A C14A C15A -179(4) . . . . ?
C16A C14A C15A O2 -166(8) . . . . ?
C13A C14A C15A O2 8(11) . . . . ?
C16A C14A C15A O1 24(8) . . . . ?
C13A C14A C15A O1 -162(4) . . . . ?
C13A C14A C16A C17A 1(4) . . . . ?
C15A C14A C16A C17A 176(4) . . . . ?
C12A C11A C17A C16A -4(3) . . . . ?
C19A C11A C17A C16A 180(3) . . . . ?
C14A C16A C17A C11A 3(4) . . . . ?
C19A C10A C18A C22A -180(7) . . . . ?
C9A C10A C18A C22A -3(12) . . . . ?
C19A C10A C18A C21A -2(13) . . . . ?
C9A C10A C18A C21A 174(7) . . . . ?
C18A C10A C19A C20A 1(13) . . . . ?
C9A C10A C19A C20A -175(8) . . . . ?
C18A C10A C19A C11A 179(7) . . . . ?
C9A C10A C19A C11A 3(14) . . . . ?
C17A C11A C19A C20A 55(5) . . . . ?
C12A C11A C19A C20A -121(3) . . . . ?
C17A C11A C19A C10A -123(7) . . . . ?
C12A C11A C19A C10A 61(8) . . . . ?
C10A C19A C20A C29A 1(8) . . . . ?
C11A C19A C20A C29A -177(3) . . . . ?
C10A C18A C21A C30A 171(7) . . . . ?
C22A C18A C21A C30A -12(6) . . . . ?
C10A C18A C21A C29A 1(9) . . . . ?
C22A C18A C21A C29A 179(4) . . . . ?
C10A C18A C22A C23A 0(7) . . . . ?
C21A C18A C22A C23A -178(4) . . . . ?
C10A C18A C22A C27A 178(7) . . . . ?
C21A C18A C22A C27A 1(5) . . . . ?
C9A C8A C23A C25A 177(3) . . . . ?
C9A C8A C23A C22A -2(7) . . . . ?
C27A C22A C23A C25A 6(6) . . . . ?
C18A C22A C23A C25A -176(3) . . . . ?
C27A C22A C23A C8A -176(4) . . . . ?
C18A C22A C23A C8A 3(6) . . . . ?
C26A C24A C25A C23A 2(2) . . . . ?
C26A C24A C25A C5A 178(3) . . . . ?
C8A C23A C25A C24A 176(4) . . . . ?
C22A C23A C25A C24A -6(5) . . . . ?
C8A C23A C25A C5A 0(6) . . . . ?
C22A C23A C25A C5A 178(4) . . . . ?
C4A C5A C25A C24A -67(3) . . . . ?
C6A C5A C25A C24A 111(3) . . . . ?
C4A C5A C25A C23A 109(3) . . . . ?
C6A C5A C25A C23A -73(4) . . . . ?
C25A C24A C26A C27A 1(3) . . . . ?
C25A C24A C26A C38A 176(2) . . . . ?
C24A C26A C27A C22A -2(6) . . . . ?
C38A C26A C27A C22A -176(4) . . . . ?
C24A C26A C27A C28A 171(4) . . . . ?
C38A C26A C27A C28A -4(7) . . . . ?
C23A C22A C27A C26A -2(7) . . . . ?
C18A C22A C27A C26A 180(4) . . . . ?
C23A C22A C27A C28A -174(4) . . . . ?
C18A C22A C27A C28A 7(7) . . . . ?
C26A C27A C28A C30A -177(4) . . . . ?
C22A C27A C28A C30A -4(7) . . . . ?
C19A C20A C29A C21A -1(5) . . . . ?
C19A C20A C29A C31A 179(3) . . . . ?
C30A C21A C29A C20A -169(4) . . . . ?
C18A C21A C29A C20A 0(7) . . . . ?
C30A C21A C29A C31A 11(7) . . . . ?
C18A C21A C29A C31A -180(4) . . . . ?
C32A C31A C29A C20A 60(3) . . . . ?
C37A C31A C29A C20A -125(2) . . . . ?
C32A C31A C29A C21A -120(4) . . . . ?
C37A C31A C29A C21A 55(5) . . . . ?
C27A C28A C30A C21A -7(6) . . . . ?
C18A C21A C30A C28A 15(7) . . . . ?
C29A C21A C30A C28A -175(4) . . . . ?
C24A C26A C38A C39A 125(2) . . . . ?
C27A C26A C38A C39A -61(4) . . . . ?
C24A C26A C38A C44A -60(3) . . . . ?
C27A C26A C38A C44A 114(4) . . . . ?
C44A C38A C39A C40A 4(3) . . . . ?
C26A C38A C39A C40A 179(2) . . . . ?
C38A C39A C40A C41A -10(4) . . . . ?
C39A C40A C41A C43A 14(5) . . . . ?
C40A C41A C43A C44A -13(5) . . . . ?
C39A C38A C44A C43A -3(4) . . . . ?
C26A C38A C44A C43A -178(2) . . . . ?
C41A C43A C44A C38A 8(4) . . . . ?
O10 Cd1 Cd2 O6 -83.9(3) 4_465 . . . ?
O2 Cd1 Cd2 O6 86.7(3) 3_567 . . . ?
O4 Cd1 Cd2 O6 166.1(3) 2_756 . . . ?
O1 Cd1 Cd2 O6 12.5(6) 3_567 . . . ?
O8 Cd1 Cd2 O6 0.7(3) . . . . ?
O9 Cd1 Cd2 O6 33.9(3) . . . . ?
O3 Cd1 Cd2 O6 -169.5(3) 2_756 . . . ?
C15 Cd1 Cd2 O6 67.4(8) 3_567 . . . ?
C42A Cd1 Cd2 O6 -177.6(3) 2_756 . . . ?
C42 Cd1 Cd2 O6 -177.6(3) 2_756 . . . ?
O10 Cd1 Cd2 O7 -13.8(2) 4_465 . . 4_465 ?
O2 Cd1 Cd2 O7 156.9(3) 3_567 . . 4_465 ?
O4 Cd1 Cd2 O7 -123.7(3) 2_756 . . 4_465 ?
O1 Cd1 Cd2 O7 82.6(6) 3_567 . . 4_465 ?
O8 Cd1 Cd2 O7 70.8(2) . . . 4_465 ?
O9 Cd1 Cd2 O7 104.1(3) . . . 4_465 ?
O3 Cd1 Cd2 O7 -99.3(2) 2_756 . . 4_465 ?
C15 Cd1 Cd2 O7 137.6(8) 3_567 . . 4_465 ?
C42A Cd1 Cd2 O7 -107.4(3) 2_756 . . 4_465 ?
C42 Cd1 Cd2 O7 -107.4(3) 2_756 . . 4_465 ?
O10 Cd1 Cd2 O5 59.3(3) 4_465 . . . ?
O2 Cd1 Cd2 O5 -130.0(3) 3_567 . . . ?
O4 Cd1 Cd2 O5 -50.6(3) 2_756 . . . ?
O1 Cd1 Cd2 O5 155.7(6) 3_567 . . . ?
O8 Cd1 Cd2 O5 143.9(3) . . . . ?
O9 Cd1 Cd2 O5 177.2(3) . . . . ?
O3 Cd1 Cd2 O5 -26.3(3) 2_756 . . . ?
C15 Cd1 Cd2 O5 -149.4(8) 3_567 . . . ?
C42A Cd1 Cd2 O5 -34.3(3) 2_756 . . . ?
C42 Cd1 Cd2 O5 -34.3(3) 2_756 . . . ?
O10 Cd1 Cd2 O9 -117.9(2) 4_465 . . . ?
O2 Cd1 Cd2 O9 52.8(2) 3_567 . . . ?
O4 Cd1 Cd2 O9 132.2(3) 2_756 . . . ?
O1 Cd1 Cd2 O9 -21.5(6) 3_567 . . . ?
O8 Cd1 Cd2 O9 -33.3(2) . . . . ?
O3 Cd1 Cd2 O9 156.6(2) 2_756 . . . ?
C15 Cd1 Cd2 O9 33.5(8) 3_567 . . . ?
C42A Cd1 Cd2 O9 148.5(3) 2_756 . . . ?
C42 Cd1 Cd2 O9 148.5(3) 2_756 . . . ?
O10 Cd1 Cd2 O1 162.90(19) 4_465 . . 3_667 ?
O2 Cd1 Cd2 O1 -26.4(2) 3_567 . . 3_667 ?
O4 Cd1 Cd2 O1 53.0(2) 2_756 . . 3_667 ?
O1 Cd1 Cd2 O1 -100.7(6) 3_567 . . 3_667 ?
O8 Cd1 Cd2 O1 -112.5(2) . . . 3_667 ?
O9 Cd1 Cd2 O1 -79.2(2) . . . 3_667 ?
O3 Cd1 Cd2 O1 77.33(19) 2_756 . . 3_667 ?
C15 Cd1 Cd2 O1 -45.8(7) 3_567 . . 3_667 ?
C42A Cd1 Cd2 O1 69.3(2) 2_756 . . 3_667 ?
C42 Cd1 Cd2 O1 69.3(2) 2_756 . . 3_667 ?
O10 Cd1 Cd2 O4 109.9(2) 4_465 . . 2_756 ?
O2 Cd1 Cd2 O4 -79.4(2) 3_567 . . 2_756 ?
O1 Cd1 Cd2 O4 -153.7(5) 3_567 . . 2_756 ?
O8 Cd1 Cd2 O4 -165.5(2) . . . 2_756 ?
O9 Cd1 Cd2 O4 -132.2(3) . . . 2_756 ?
O3 Cd1 Cd2 O4 24.4(2) 2_756 . . 2_756 ?
C15 Cd1 Cd2 O4 -98.7(7) 3_567 . . 2_756 ?
C42A Cd1 Cd2 O4 16.3(3) 2_756 . . 2_756 ?
C42 Cd1 Cd2 O4 16.3(3) 2_756 . . 2_756 ?
O11 C47 N1 C45 176(2) . . . . ?
O11 C47 N1 C46 8(4) . . . . ?
O2 C15 O1 C15A 87(11) . . . . ?
C14 C15 O1 C15A -89(12) . . . . ?
Cd1 C15 O1 C15A 99(11) 3_567 . . . ?
O2 C15 O1 Cd2 -159.4(7) . . . 3_667 ?
C14 C15 O1 Cd2 25(4) . . . 3_667 ?
Cd1 C15 O1 Cd2 -147(2) 3_567 . . 3_667 ?
O2 C15 O1 Cd1 -13(2) . . . 3_567 ?
C14 C15 O1 Cd1 171(2) . . . 3_567 ?
O2 C15A O1 C15 -73(13) . . . . ?
C14A C15A O1 C15 100(11) . . . . ?
O2 C15A O1 Cd2 -159.0(15) . . . 3_667 ?
C14A C15A O1 Cd2 14(12) . . . 3_667 ?
O2 C15A O1 Cd1 7(6) . . . 3_567 ?
C14A C15A O1 Cd1 -180(5) . . . 3_567 ?
O1 C15A O2 C15 40(14) . . . . ?
C14A C15A O2 C15 -130(27) . . . . ?
O1 C15A O2 Cd1 -8(6) . . . 3_567 ?
C14A C15A O2 Cd1 -178(8) . . . 3_567 ?
O1 C15 O2 C15A -120(21) . . . . ?
C14 C15 O2 C15A 56(17) . . . . ?
Cd1 C15 O2 C15A -134(19) 3_567 . . . ?
O1 C15 O2 Cd1 13(2) . . . 3_567 ?
C14 C15 O2 Cd1 -170.1(18) . . . 3_567 ?
O4 C42 O3 Cd1 -5.4(8) . . . 2_746 ?
C41 C42 O3 Cd1 166.4(8) . . . 2_746 ?
O3 C42 O4 Cd2 115.5(8) . . . 2_746 ?
C41 C42 O4 Cd2 -56.2(13) . . . 2_746 ?
Cd1 C42 O4 Cd2 109.7(8) 2_746 . . 2_746 ?
O3 C42 O4 Cd1 5.8(8) . . . 2_746 ?
C41 C42 O4 Cd1 -165.9(8) . . . 2_746 ?
O10 C35 O7 Cd2 10.0(16) . . . 4_666 ?
C34 C35 O7 Cd2 -159.0(7) . . . 4_666 ?
O9 C1 O8 C1A 98(11) . . . . ?
C2 C1 O8 C1A -76(10) . . . . ?
O9 C1 O8 Cd1 -10.7(13) . . . . ?
C2 C1 O8 Cd1 175.3(10) . . . . ?
O9 C1A O8 C1 -51(8) . . . . ?
C2A C1A O8 C1 97(11) . . . . ?
O9 C1A O8 Cd1 22(3) . . . . ?
C2A C1A O8 Cd1 170(5) . . . . ?
O10 Cd1 O8 C1 111.0(8) 4_465 . . . ?
O2 Cd1 O8 C1 -89.0(8) 3_567 . . . ?
O4 Cd1 O8 C1 21.0(8) 2_756 . . . ?
O1 Cd1 O8 C1 -144.7(8) 3_567 . . . ?
O9 Cd1 O8 C1 5.6(8) . . . . ?
O3 Cd1 O8 C1 105.4(12) 2_756 . . . ?
C15 Cd1 O8 C1 -116.9(11) 3_567 . . . ?
C42A Cd1 O8 C1 36.1(10) 2_756 . . . ?
C42 Cd1 O8 C1 36.1(10) 2_756 . . . ?
Cd2 Cd1 O8 C1 32.7(8) . . . . ?
O10 Cd1 O8 C1A 91(2) 4_465 . . . ?
O2 Cd1 O8 C1A -109(2) 3_567 . . . ?
O4 Cd1 O8 C1A 1(2) 2_756 . . . ?
O1 Cd1 O8 C1A -164(2) 3_567 . . . ?
O9 Cd1 O8 C1A -14(2) . . . . ?
O3 Cd1 O8 C1A 86(2) 2_756 . . . ?
C15 Cd1 O8 C1A -137(2) 3_567 . . . ?
C42A Cd1 O8 C1A 16(2) 2_756 . . . ?
C42 Cd1 O8 C1A 16(2) 2_756 . . . ?
Cd2 Cd1 O8 C1A 13(2) . . . . ?
O8 C1 O9 C1A -88(6) . . . . ?
C2 C1 O9 C1A 86(6) . . . . ?
O8 C1 O9 Cd2 -87.0(17) . . . . ?
C2 C1 O9 Cd2 86.4(14) . . . . ?
O8 C1 O9 Cd1 10.6(13) . . . . ?
C2 C1 O9 Cd1 -175.9(11) . . . . ?
O8 C1A O9 C1 61(6) . . . . ?
C2A C1A O9 C1 -98(6) . . . . ?
O8 C1A O9 Cd2 -118(3) . . . . ?
C2A C1A O9 Cd2 83(3) . . . . ?
O8 C1A O9 Cd1 -21(3) . . . . ?
C2A C1A O9 Cd1 180(3) . . . . ?
O6 Cd2 O9 C1 -60.1(12) . . . . ?
O7 Cd2 O9 C1 31.3(12) 4_465 . . . ?
O5 Cd2 O9 C1 84.1(17) . . . . ?
O1 Cd2 O9 C1 -147.1(12) 3_667 . . . ?
O4 Cd2 O9 C1 127.3(12) 2_756 . . . ?
Cd1 Cd2 O9 C1 97.0(12) . . . . ?
O6 Cd2 O9 C1A -59.9(18) . . . . ?
O7 Cd2 O9 C1A 31.6(17) 4_465 . . . ?
O5 Cd2 O9 C1A 84(2) . . . . ?
O1 Cd2 O9 C1A -146.8(17) 3_667 . . . ?
O4 Cd2 O9 C1A 127.5(17) 2_756 . . . ?
Cd1 Cd2 O9 C1A 97.2(18) . . . . ?
O6 Cd2 O9 Cd1 -157.1(2) . . . . ?
O7 Cd2 O9 Cd1 -65.7(2) 4_465 . . . ?
O5 Cd2 O9 Cd1 -12.8(13) . . . . ?
O1 Cd2 O9 Cd1 115.93(17) 3_667 . . . ?
O4 Cd2 O9 Cd1 30.28(16) 2_756 . . . ?
O10 Cd1 O9 C1 -81.3(7) 4_465 . . . ?
O2 Cd1 O9 C1 80.7(7) 3_567 . . . ?
O4 Cd1 O9 C1 -172.7(7) 2_756 . . . ?
O1 Cd1 O9 C1 32.1(7) 3_567 . . . ?
O8 Cd1 O9 C1 -5.7(7) . . . . ?
O3 Cd1 O9 C1 -172.6(7) 2_756 . . . ?
C15 Cd1 O9 C1 56.5(8) 3_567 . . . ?
C42A Cd1 O9 C1 -171.2(7) 2_756 . . . ?
C42 Cd1 O9 C1 -171.2(7) 2_756 . . . ?
Cd2 Cd1 O9 C1 -142.1(7) . . . . ?
O10 Cd1 O9 C1A -63(2) 4_465 . . . ?
O2 Cd1 O9 C1A 99(2) 3_567 . . . ?
O4 Cd1 O9 C1A -154(2) 2_756 . . . ?
O1 Cd1 O9 C1A 51(2) 3_567 . . . ?
O8 Cd1 O9 C1A 13(2) . . . . ?
O3 Cd1 O9 C1A -154(2) 2_756 . . . ?
C15 Cd1 O9 C1A 75(2) 3_567 . . . ?
C42A Cd1 O9 C1A -153(2) 2_756 . . . ?
C42 Cd1 O9 C1A -153(2) 2_756 . . . ?
Cd2 Cd1 O9 C1A -124(2) . . . . ?
O10 Cd1 O9 Cd2 60.8(2) 4_465 . . . ?
O2 Cd1 O9 Cd2 -137.18(19) 3_567 . . . ?
O4 Cd1 O9 Cd2 -30.60(17) 2_756 . . . ?
O1 Cd1 O9 Cd2 174.17(15) 3_567 . . . ?
O8 Cd1 O9 Cd2 136.4(3) . . . . ?
O3 Cd1 O9 Cd2 -30.5(3) 2_756 . . . ?
C15 Cd1 O9 Cd2 -161.4(4) 3_567 . . . ?
C42A Cd1 O9 Cd2 -29.1(2) 2_756 . . . ?
C42 Cd1 O9 Cd2 -29.1(2) 2_756 . . . ?
O7 C35 O10 Cd1 16.6(14) . . . 4_666 ?
C34 C35 O10 Cd1 -174.7(6) . . . 4_666 ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        64.22
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.089

_database_code_depnum_ccdc_archive 'CCDC 984649'
