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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1565708'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 Cd3 N3 O23 P3'
_chemical_formula_weight         1378.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.501(3)
_cell_length_b                   11.130(2)
_cell_length_c                   34.928(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5248.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12084
_cell_measurement_theta_min      0.933
_cell_measurement_theta_max      0.944

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.378
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bleam 17b'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21438
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             11853
_reflns_number_gt                11111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.979

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1424P)²+4.4244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.53(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11853
_refine_ls_number_parameters     673
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd -0.10588(5) 0.58718(6) 0.25610(2) 0.0285(2) Uani 1 1 d . . . . .
Cd02 Cd -0.14348(5) 0.39812(7) 0.69779(2) 0.0295(2) Uani 1 1 d . . . . .
Cd03 Cd 0.67381(8) 0.79452(8) 0.71656(3) 0.0482(3) Uani 1 1 d . . . . .
P2 P 0.39373(18) 0.3505(2) 0.48128(7) 0.0280(5) Uani 1 1 d . . . . .
P1 P 0.21892(19) 0.4933(3) 0.47640(7) 0.0307(5) Uani 1 1 d . . . . .
P3 P 0.4082(2) 0.5989(2) 0.46433(7) 0.0282(5) Uani 1 1 d . . . . .
O2 O 0.2288(5) 0.5606(7) 0.2608(2) 0.0326(14) Uani 1 1 d . . . . .
O10 O 0.7173(7) 0.5818(8) 0.2742(2) 0.0368(17) Uani 1 1 d . . . . .
O1 O 0.0644(6) 0.5995(7) 0.2619(2) 0.0358(17) Uani 1 1 d . . . . .
O7 O 0.5342(7) 0.7711(8) 0.6710(2) 0.0415(18) Uani 1 1 d . . . . .
O16 O 0.3921(7) 0.1192(9) 0.2732(3) 0.0424(19) Uani 1 1 d . . . . .
O19 O -0.1062(6) 0.7940(8) 0.2442(2) 0.0403(19) Uani 1 1 d . . . . .
H19A H -0.0528 0.8302 0.2543 0.060 Uiso 1 1 d R U . . .
H19B H -0.1597 0.8301 0.2543 0.060 Uiso 1 1 d R U . . .
O9 O 0.4714(7) 0.7034(7) 0.4863(2) 0.0417(19) Uani 1 1 d . . . . .
O12 O 0.4204(6) 0.6442(8) 0.4202(2) 0.0359(15) Uani 1 1 d . . . . .
O4 O 0.0310(6) 0.3983(8) 0.6877(2) 0.0377(19) Uani 1 1 d . . . . .
O21 O -0.1382(8) 0.1881(9) 0.7058(3) 0.051(2) Uani 1 1 d . . . . .
H21A H -0.1555 0.1652 0.7301 0.076 Uiso 1 1 d R U . . .
H21B H -0.0766 0.1565 0.7016 0.076 Uiso 1 1 d R U . . .
O14 O 0.6824(7) 0.3951(9) 0.6761(2) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.1367(6) 0.5101(9) 0.5097(2) 0.043(2) Uani 1 1 d . . . . .
O11 O 0.8310(6) 0.6387(9) 0.3185(2) 0.0393(17) Uani 1 1 d . . . . .
O3 O 0.1337(6) 0.4927(9) 0.4436(2) 0.0421(19) Uani 1 1 d . . . . .
O5 O 0.1784(6) 0.4932(8) 0.6969(2) 0.0390(17) Uani 1 1 d . . . . .
O15 O 0.4162(7) 0.2964(9) 0.5237(2) 0.045(2) Uani 1 1 d . . . . .
O18 O 0.4321(7) 0.2362(8) 0.4558(2) 0.0428(18) Uani 1 1 d . . . . .
O24 O 0.8265(8) 0.8580(10) 0.7398(4) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.8415 0.8300 0.7648 0.095 Uiso 1 1 d R U . . .
H24B H 0.8326 0.9425 0.7416 0.095 Uiso 1 1 d R U . . .
O13 O 0.8063(7) 0.3739(11) 0.6332(2) 0.051(2) Uani 1 1 d . . . . .
O20 O -0.1384(10) 0.6055(11) 0.6930(8) 0.102(7) Uani 1 1 d . . . . .
H20A H -0.0810 0.6433 0.6782 0.153 Uiso 1 1 d R U . . .
H20B H -0.1340 0.6514 0.7181 0.153 Uiso 1 1 d R U . . .
C29 C 0.7134(8) 0.3769(11) 0.6407(3) 0.032(2) Uani 1 1 d . . . . .
O22 O 0.6334(9) 0.6134(10) 0.7441(5) 0.083(5) Uani 1 1 d . . . . .
H22A H 0.6757 0.5495 0.7367 0.124 Uiso 1 1 d R U . . .
H22B H 0.5687 0.5847 0.7381 0.124 Uiso 1 1 d R U . . .
C7 C 0.2284(8) 0.4914(10) 0.3416(3) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.2834 0.4684 0.3273 0.039 Uiso 1 1 calc R U . . .
O8 O 0.6900(7) 0.7229(8) 0.6525(3) 0.0442(19) Uani 1 1 d . . . . .
N1 N 0.2904(7) 0.6106(9) 0.4736(3) 0.0361(19) Uani 1 1 d . . . . .
N2 N 0.2738(7) 0.3633(9) 0.4781(3) 0.0372(19) Uani 1 1 d . . . . .
O17 O 0.5477(9) 0.2042(9) 0.2749(3) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.1462(8) 0.5691(9) 0.2800(3) 0.0274(18) Uani 1 1 d . . . . .
C23 C 0.6578(8) 0.6158(10) 0.3396(3) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.4596(6) 0.4698(9) 0.4714(2) 0.0306(17) Uani 1 1 d . . . . .
C33 C 0.4943(7) 0.3259(10) 0.5502(3) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.0600(7) 0.5788(9) 0.3450(3) 0.0282(18) Uani 1 1 d . . . . .
H3 H 0.0051 0.6119 0.3329 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6362(7) 0.3623(10) 0.6083(3) 0.0307(19) Uani 1 1 d . . . . .
C13 C 0.0436(7) 0.4669(10) 0.5664(3) 0.0288(18) Uani 1 1 d . . . . .
H13 H -0.0118 0.4587 0.5508 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1439(7) 0.5116(10) 0.4035(3) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.4277(8) 0.7282(12) 0.5539(3) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.3621 0.7415 0.5470 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7405(8) 0.6117(10) 0.3096(3) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.5994(9) 0.6739(14) 0.5358(4) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.6445 0.6517 0.5170 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5962(8) 0.3283(12) 0.5398(3) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.6156 0.3191 0.5144 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2251(8) 0.5073(11) 0.5728(3) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.2865 0.5222 0.5617 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5039(8) 0.6294(10) 0.3951(3) 0.0311(19) Uani 1 1 d . . . . .
C4 C 0.0589(7) 0.5624(10) 0.3855(3) 0.0298(19) Uani 1 1 d . . . . .
H4 H 0.0038 0.5844 0.3998 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4993(8) 0.6987(9) 0.5262(3) 0.033(2) Uani 1 1 d . . . . .
C40 C 0.4348(8) 0.2340(10) 0.4149(3) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.5327(8) 0.3622(11) 0.6178(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.5130 0.3736 0.6431 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5607(8) 0.7153(9) 0.6037(3) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.2283(8) 0.4731(11) 0.3822(3) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.2818 0.4371 0.3943 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3566(8) 0.1764(12) 0.3945(4) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.3009 0.1491 0.4074 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4520(8) 0.2017(9) 0.3344(3) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.4793(8) 0.6178(10) 0.3554(3) 0.0313(19) Uani 1 1 d . . . . .
H25 H 0.4134 0.6158 0.3477 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1193(7) 0.4668(9) 0.6304(3) 0.0257(17) Uani 1 1 d . . . . .
C27 C 0.6050(8) 0.6341(14) 0.4074(3) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.6204 0.6406 0.4332 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2141(7) 0.4958(9) 0.6138(3) 0.0292(18) Uani 1 1 d . . . . .
H10 H 0.2687 0.5072 0.6296 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1450(7) 0.5448(10) 0.3226(3) 0.0282(19) Uani 1 1 d . . . . .
C39 C 0.5193(10) 0.2772(12) 0.3954(4) 0.045(3) Uani 1 1 d . . . . .
H39 H 0.5695 0.3152 0.4091 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4670(9) 0.1768(10) 0.2907(3) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.0354(7) 0.4518(9) 0.6065(3) 0.0285(18) Uani 1 1 d . . . . .
H14 H -0.0255 0.4318 0.6172 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1083(7) 0.4539(10) 0.6736(2) 0.0264(18) Uani 1 1 d . . . . .
C31 C 0.6680(8) 0.3451(11) 0.5694(3) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.7352 0.3450 0.5635 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6818(8) 0.6287(12) 0.3794(3) 0.037(2) Uani 1 1 d . . . . .
H28 H 0.7477 0.6335 0.3869 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5283(9) 0.2632(11) 0.3551(3) 0.041(2) Uani 1 1 d . . . . .
H38 H 0.5833 0.2937 0.3423 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1378(7) 0.4948(9) 0.5500(3) 0.0285(19) Uani 1 1 d . . . . .
C15 C 0.5981(9) 0.7372(11) 0.6443(4) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.4587(8) 0.7375(11) 0.5938(3) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.4130 0.7575 0.6127 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6293(9) 0.6834(12) 0.5741(4) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.6951 0.6687 0.5804 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4602(7) 0.3445(11) 0.5887(3) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.3930 0.3450 0.5945 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3645(9) 0.1611(12) 0.3541(4) 0.041(2) Uani 1 1 d . . . . .
H41 H 0.3133 0.1249 0.3405 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5563(9) 0.6094(10) 0.3280(3) 0.033(2) Uani 1 1 d . . . . .
H24 H 0.5408 0.5996 0.3022 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O1 2.312(8) . ?
Cd01 O19 2.339(9) . ?
Cd01 O16 2.373(9) 3_455 ?
Cd01 O11 2.409(8) 1_455 ?
Cd01 O5 2.456(9) 2_564 ?
Cd01 O10 2.470(9) 1_455 ?
Cd01 O4 2.601(8) 2_564 ?
Cd02 O20 2.315(12) . ?
Cd02 O21 2.355(10) . ?
Cd02 O13 2.373(9) 1_455 ?
Cd02 O4 2.381(8) . ?
Cd02 O14 2.470(9) 1_455 ?
Cd02 O1 2.481(8) 2_565 ?
Cd02 O2 2.527(8) 2_565 ?
Cd03 O22 2.299(12) . ?
Cd03 O24 2.326(11) . ?
Cd03 O16 2.371(10) 2_665 ?
Cd03 O8 2.384(10) . ?
Cd03 O5 2.461(9) 3_565 ?
Cd03 O7 2.480(9) . ?
P2 O15 1.626(8) . ?
P2 N2 1.629(9) . ?
P2 N3 1.635(9) . ?
P2 O18 1.637(9) . ?
P1 O6 1.618(8) . ?
P1 O3 1.625(9) . ?
P1 N1 1.626(10) . ?
P1 N2 1.627(10) . ?
P3 N3 1.615(10) . ?
P3 N1 1.628(10) . ?
P3 O12 1.631(8) . ?
P3 O9 1.633(8) . ?
O2 C1 1.304(13) . ?
O2 Cd02 2.527(8) 2_564 ?
O10 C22 1.319(12) . ?
O10 Cd01 2.470(9) 1_655 ?
O1 C1 1.317(13) . ?
O1 Cd02 2.481(8) 2_564 ?
O7 C15 1.327(15) . ?
O16 C36 1.344(15) . ?
O16 Cd03 2.371(10) 2_664 ?
O16 Cd01 2.373(9) 3 ?
O19 H19A 0.8969 . ?
O19 H19B 0.8975 . ?
O9 C19 1.445(13) . ?
O12 C26 1.438(12) . ?
O4 C8 1.310(13) . ?
O4 Cd01 2.601(8) 2_565 ?
O21 H21A 0.9139 . ?
O21 H21B 0.9151 . ?
O14 C29 1.319(13) . ?
O14 Cd02 2.470(9) 1_655 ?
O6 C12 1.419(12) . ?
O11 C22 1.296(14) . ?
O11 Cd01 2.409(8) 1_655 ?
O3 C5 1.423(13) . ?
O5 C8 1.324(12) . ?
O5 Cd01 2.456(9) 2_565 ?
O5 Cd03 2.461(9) 3_465 ?
O15 C33 1.442(12) . ?
O18 C40 1.430(13) . ?
O24 H24A 0.9471 . ?
O24 H24B 0.9453 . ?
O13 C29 1.282(15) . ?
O13 Cd02 2.373(9) 1_655 ?
O20 H20A 1.0221 . ?
O20 H20B 1.0164 . ?
C29 C30 1.549(13) . ?
O22 H22A 0.9483 . ?
O22 H22B 0.9537 . ?
C7 C6 1.431(12) . ?
C7 C2 1.435(13) . ?
C7 H7 0.9300 . ?
O8 C15 1.283(15) . ?
O17 C36 1.258(16) . ?
C1 C2 1.515(13) . ?
C23 C24 1.430(16) . ?
C23 C28 1.434(15) . ?
C23 C22 1.532(14) . ?
C33 C32 1.423(14) . ?
C33 C34 1.436(15) . ?
C3 C4 1.424(13) . ?
C3 C2 1.439(14) . ?
C3 H3 0.9300 . ?
C30 C31 1.435(15) . ?
C30 C35 1.437(14) . ?
C13 C14 1.416(12) . ?
C13 C12 1.427(13) . ?
C13 H13 0.9300 . ?
C5 C4 1.425(13) . ?
C5 C6 1.426(14) . ?
C20 C19 1.408(15) . ?
C20 C21 1.459(15) . ?
C20 H20 0.9300 . ?
C18 C17 1.40(2) . ?
C18 C19 1.420(17) . ?
C18 H18 0.9300 . ?
C32 C31 1.430(15) . ?
C32 H32 0.9300 . ?
C11 C12 1.429(15) . ?
C11 C10 1.445(13) . ?
C11 H11 0.9300 . ?
C26 C25 1.431(14) . ?
C26 C27 1.432(15) . ?
C4 H4 0.9300 . ?
C40 C39 1.413(16) . ?
C40 C42 1.426(16) . ?
C35 C34 1.425(14) . ?
C35 H35 0.9300 . ?
C16 C17 1.435(17) . ?
C16 C21 1.440(15) . ?
C16 C15 1.524(16) . ?
C6 H6 0.9300 . ?
C42 C41 1.425(19) . ?
C42 H42 0.9300 . ?
C37 C38 1.434(16) . ?
C37 C41 1.441(15) . ?
C37 C36 1.564(14) . ?
C25 C24 1.417(14) . ?
C25 H25 0.9300 . ?
C9 C14 1.418(13) . ?
C9 C10 1.443(13) . ?
C9 C8 1.520(12) . ?
C27 C28 1.426(14) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C39 C38 1.422(17) . ?
C39 H39 0.9300 . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C28 H28 0.9300 . ?
C38 H38 0.9300 . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C34 H34 0.9300 . ?
C41 H41 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd01 O19 87.6(3) . . ?
O1 Cd01 O16 92.7(3) . 3_455 ?
O19 Cd01 O16 175.6(3) . 3_455 ?
O1 Cd01 O11 105.0(3) . 1_455 ?
O19 Cd01 O11 85.7(3) . 1_455 ?
O16 Cd01 O11 89.9(3) 3_455 1_455 ?
O1 Cd01 O5 119.5(3) . 2_564 ?
O19 Cd01 O5 102.1(3) . 2_564 ?
O16 Cd01 O5 81.6(3) 3_455 2_564 ?
O11 Cd01 O5 135.0(3) 1_455 2_564 ?
O1 Cd01 O10 160.1(3) . 1_455 ?
O19 Cd01 O10 93.9(3) . 1_455 ?
O16 Cd01 O10 84.3(3) 3_455 1_455 ?
O11 Cd01 O10 55.5(3) 1_455 1_455 ?
O5 Cd01 O10 79.7(3) 2_564 1_455 ?
O1 Cd01 O4 71.9(3) . 2_564 ?
O19 Cd01 O4 77.1(3) . 2_564 ?
O16 Cd01 O4 107.2(3) 3_455 2_564 ?
O11 Cd01 O4 162.6(3) 1_455 2_564 ?
O5 Cd01 O4 53.4(3) 2_564 2_564 ?
O10 Cd01 O4 127.8(3) 1_455 2_564 ?
O20 Cd02 O21 175.7(7) . . ?
O20 Cd02 O13 93.0(8) . 1_455 ?
O21 Cd02 O13 90.5(4) . 1_455 ?
O20 Cd02 O4 87.7(4) . . ?
O21 Cd02 O4 89.4(3) . . ?
O13 Cd02 O4 98.1(3) 1_455 . ?
O20 Cd02 O14 91.1(5) . 1_455 ?
O21 Cd02 O14 93.0(4) . 1_455 ?
O13 Cd02 O14 55.5(3) 1_455 1_455 ?
O4 Cd02 O14 153.5(3) . 1_455 ?
O20 Cd02 O1 92.5(7) . 2_565 ?
O21 Cd02 O1 83.7(3) . 2_565 ?
O13 Cd02 O1 169.4(3) 1_455 2_565 ?
O4 Cd02 O1 73.0(3) . 2_565 ?
O14 Cd02 O1 133.4(3) 1_455 2_565 ?
O20 Cd02 O2 84.0(6) . 2_565 ?
O21 Cd02 O2 95.2(3) . 2_565 ?
O13 Cd02 O2 136.0(3) 1_455 2_565 ?
O4 Cd02 O2 125.5(3) . 2_565 ?
O14 Cd02 O2 80.6(3) 1_455 2_565 ?
O1 Cd02 O2 53.7(2) 2_565 2_565 ?
O22 Cd03 O24 109.3(5) . . ?
O22 Cd03 O16 85.2(5) . 2_665 ?
O24 Cd03 O16 85.3(4) . 2_665 ?
O22 Cd03 O8 97.0(5) . . ?
O24 Cd03 O8 110.4(4) . . ?
O16 Cd03 O8 162.2(3) 2_665 . ?
O22 Cd03 O5 164.6(4) . 3_565 ?
O24 Cd03 O5 77.5(3) . 3_565 ?
O16 Cd03 O5 81.6(3) 2_665 3_565 ?
O8 Cd03 O5 93.3(3) . 3_565 ?
O22 Cd03 O7 89.8(5) . . ?
O24 Cd03 O7 158.4(4) . . ?
O16 Cd03 O7 107.0(3) 2_665 . ?
O8 Cd03 O7 55.5(3) . . ?
O5 Cd03 O7 86.6(3) 3_565 . ?
O15 P2 N2 106.2(5) . . ?
O15 P2 N3 113.0(4) . . ?
N2 P2 N3 117.1(5) . . ?
O15 P2 O18 98.5(5) . . ?
N2 P2 O18 110.2(5) . . ?
N3 P2 O18 110.2(5) . . ?
O6 P1 O3 91.3(4) . . ?
O6 P1 N1 110.9(5) . . ?
O3 P1 N1 112.4(5) . . ?
O6 P1 N2 112.8(5) . . ?
O3 P1 N2 110.2(5) . . ?
N1 P1 N2 116.5(5) . . ?
N3 P3 N1 117.4(5) . . ?
N3 P3 O12 112.1(4) . . ?
N1 P3 O12 105.2(5) . . ?
N3 P3 O9 109.7(5) . . ?
N1 P3 O9 111.1(5) . . ?
O12 P3 O9 99.8(4) . . ?
C1 O2 Cd02 92.5(6) . 2_564 ?
C22 O10 Cd01 90.2(7) . 1_655 ?
C1 O1 Cd01 149.4(7) . . ?
C1 O1 Cd02 94.3(6) . 2_564 ?
Cd01 O1 Cd02 110.5(3) . 2_564 ?
C15 O7 Cd03 89.2(7) . . ?
C36 O16 Cd03 117.9(7) . 2_664 ?
C36 O16 Cd01 124.5(8) . 3 ?
Cd03 O16 Cd01 100.8(3) 2_664 3 ?
Cd01 O19 H19A 111.8 . . ?
Cd01 O19 H19B 111.9 . . ?
H19A O19 H19B 107.0 . . ?
C19 O9 P3 124.3(7) . . ?
C26 O12 P3 128.4(7) . . ?
C8 O4 Cd02 147.7(7) . . ?
C8 O4 Cd01 90.3(6) . 2_565 ?
Cd02 O4 Cd01 104.4(3) . 2_565 ?
Cd02 O21 H21A 112.3 . . ?
Cd02 O21 H21B 112.9 . . ?
H21A O21 H21B 106.0 . . ?
C29 O14 Cd02 89.3(6) . 1_655 ?
C12 O6 P1 133.8(7) . . ?
C22 O11 Cd01 93.5(6) . 1_655 ?
C5 O3 P1 128.7(7) . . ?
C8 O5 Cd01 96.5(6) . 2_565 ?
C8 O5 Cd03 118.1(7) . 3_465 ?
Cd01 O5 Cd03 96.0(3) 2_565 3_465 ?
C33 O15 P2 129.5(7) . . ?
C40 O18 P2 124.4(7) . . ?
Cd03 O24 H24A 114.3 . . ?
Cd03 O24 H24B 113.8 . . ?
H24A O24 H24B 104.4 . . ?
C29 O13 Cd02 94.6(6) . 1_655 ?
Cd02 O20 H20A 118.0 . . ?
Cd02 O20 H20B 116.1 . . ?
H20A O20 H20B 100.6 . . ?
O13 C29 O14 120.5(9) . . ?
O13 C29 C30 120.3(9) . . ?
O14 C29 C30 119.2(10) . . ?
Cd03 O22 H22A 113.6 . . ?
Cd03 O22 H22B 114.8 . . ?
H22A O22 H22B 103.9 . . ?
C6 C7 C2 121.0(9) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C15 O8 Cd03 94.6(8) . . ?
P1 N1 P3 121.9(6) . . ?
P1 N2 P2 122.2(6) . . ?
O2 C1 O1 119.4(9) . . ?
O2 C1 C2 120.1(9) . . ?
O1 C1 C2 120.6(9) . . ?
C24 C23 C28 119.7(10) . . ?
C24 C23 C22 120.2(9) . . ?
C28 C23 C22 120.0(10) . . ?
P3 N3 P2 121.4(5) . . ?
C32 C33 C34 123.0(9) . . ?
C32 C33 O15 123.2(10) . . ?
C34 C33 O15 113.7(9) . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C31 C30 C35 120.6(9) . . ?
C31 C30 C29 120.4(9) . . ?
C35 C30 C29 119.0(9) . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O3 C5 C4 114.5(9) . . ?
O3 C5 C6 123.1(9) . . ?
C4 C5 C6 122.1(9) . . ?
C19 C20 C21 118.6(10) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
O11 C22 O10 120.5(10) . . ?
O11 C22 C23 121.1(9) . . ?
O10 C22 C23 118.4(10) . . ?
C17 C18 C19 119.1(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C33 C32 C31 118.2(9) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C12 C11 C10 117.3(9) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C25 C26 C27 121.0(9) . . ?
C25 C26 O12 114.8(9) . . ?
C27 C26 O12 124.1(9) . . ?
C3 C4 C5 118.7(9) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C20 C19 C18 122.3(11) . . ?
C20 C19 O9 118.5(10) . . ?
C18 C19 O9 119.0(11) . . ?
C39 C40 C42 120.7(10) . . ?
C39 C40 O18 119.8(10) . . ?
C42 C40 O18 119.3(10) . . ?
C34 C35 C30 120.2(9) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C17 C16 C21 119.1(11) . . ?
C17 C16 C15 119.8(10) . . ?
C21 C16 C15 120.8(10) . . ?
C5 C6 C7 118.4(9) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C41 C42 C40 119.6(10) . . ?
C41 C42 H42 120.2 . . ?
C40 C42 H42 120.2 . . ?
C38 C37 C41 119.9(10) . . ?
C38 C37 C36 119.0(9) . . ?
C41 C37 C36 121.1(10) . . ?
C24 C25 C26 119.4(10) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C14 C9 C10 119.8(8) . . ?
C14 C9 C8 119.7(8) . . ?
C10 C9 C8 120.5(8) . . ?
C28 C27 C26 119.1(9) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C9 C10 C11 120.7(9) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C7 C2 C3 118.9(9) . . ?
C7 C2 C1 121.3(9) . . ?
C3 C2 C1 119.8(8) . . ?
C40 C39 C38 120.6(11) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
O17 C36 O16 124.6(11) . . ?
O17 C36 C37 119.7(10) . . ?
O16 C36 C37 115.5(9) . . ?
C13 C14 C9 120.5(9) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O4 C8 O5 119.6(8) . . ?
O4 C8 C9 119.6(9) . . ?
O5 C8 C9 120.6(9) . . ?
C32 C31 C30 119.9(9) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C27 C28 C23 120.3(10) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C39 C38 C37 119.4(10) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
O6 C12 C13 114.5(9) . . ?
O6 C12 C11 123.3(8) . . ?
C13 C12 C11 122.2(9) . . ?
O8 C15 O7 120.4(11) . . ?
O8 C15 C16 120.6(11) . . ?
O7 C15 C16 119.0(10) . . ?
C16 C21 C20 119.4(10) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C18 C17 C16 121.5(11) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C35 C34 C33 117.9(9) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C42 C41 C37 119.8(11) . . ?
C42 C41 H41 120.1 . . ?
C37 C41 H41 120.1 . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?

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
N3 P3 O9 C19 -51.7(10) . . . . ?
N1 P3 O9 C19 79.8(10) . . . . ?
O12 P3 O9 C19 -169.6(9) . . . . ?
N3 P3 O12 C26 -37.1(10) . . . . ?
N1 P3 O12 C26 -165.8(9) . . . . ?
O9 P3 O12 C26 79.0(10) . . . . ?
O3 P1 O6 C12 163.6(12) . . . . ?
N1 P1 O6 C12 -81.7(12) . . . . ?
N2 P1 O6 C12 51.1(13) . . . . ?
O6 P1 O3 C5 162.2(11) . . . . ?
N1 P1 O3 C5 48.9(12) . . . . ?
N2 P1 O3 C5 -82.8(12) . . . . ?
N2 P2 O15 C33 -140.6(10) . . . . ?
N3 P2 O15 C33 -10.9(12) . . . . ?
O18 P2 O15 C33 105.3(11) . . . . ?
O15 P2 O18 C40 -176.9(9) . . . . ?
N2 P2 O18 C40 72.3(10) . . . . ?
N3 P2 O18 C40 -58.4(10) . . . . ?
Cd02 O13 C29 O14 2.7(13) 1_655 . . . ?
Cd02 O13 C29 C30 -178.8(9) 1_655 . . . ?
Cd02 O14 C29 O13 -2.6(12) 1_655 . . . ?
Cd02 O14 C29 C30 178.9(9) 1_655 . . . ?
O6 P1 N1 P3 143.0(6) . . . . ?
O3 P1 N1 P3 -116.5(7) . . . . ?
N2 P1 N1 P3 12.1(9) . . . . ?
N3 P3 N1 P1 -19.4(9) . . . . ?
O12 P3 N1 P1 106.0(7) . . . . ?
O9 P3 N1 P1 -146.8(6) . . . . ?
O6 P1 N2 P2 -124.0(7) . . . . ?
O3 P1 N2 P2 135.6(7) . . . . ?
N1 P1 N2 P2 6.0(10) . . . . ?
O15 P2 N2 P1 111.7(7) . . . . ?
N3 P2 N2 P1 -15.7(9) . . . . ?
O18 P2 N2 P1 -142.6(7) . . . . ?
Cd02 O2 C1 O1 -4.1(10) 2_564 . . . ?
Cd02 O2 C1 C2 176.3(8) 2_564 . . . ?
Cd01 O1 C1 O2 148.8(10) . . . . ?
Cd02 O1 C1 O2 4.2(10) 2_564 . . . ?
Cd01 O1 C1 C2 -31.6(19) . . . . ?
Cd02 O1 C1 C2 -176.2(8) 2_564 . . . ?
N1 P3 N3 P2 9.0(8) . . . . ?
O12 P3 N3 P2 -113.0(6) . . . . ?
O9 P3 N3 P2 137.0(6) . . . . ?
O15 P2 N3 P3 -116.1(6) . . . . ?
N2 P2 N3 P3 7.8(8) . . . . ?
O18 P2 N3 P3 134.8(6) . . . . ?
P2 O15 C33 C32 -50.9(17) . . . . ?
P2 O15 C33 C34 133.2(10) . . . . ?
O13 C29 C30 C31 0.0(18) . . . . ?
O14 C29 C30 C31 178.6(11) . . . . ?
O13 C29 C30 C35 178.0(12) . . . . ?
O14 C29 C30 C35 -3.5(17) . . . . ?
P1 O3 C5 C4 -150.9(9) . . . . ?
P1 O3 C5 C6 34.6(17) . . . . ?
Cd01 O11 C22 O10 -5.8(11) 1_655 . . . ?
Cd01 O11 C22 C23 175.3(9) 1_655 . . . ?
Cd01 O10 C22 O11 5.7(11) 1_655 . . . ?
Cd01 O10 C22 C23 -175.5(9) 1_655 . . . ?
C24 C23 C22 O11 167.5(11) . . . . ?
C28 C23 C22 O11 -11.2(17) . . . . ?
C24 C23 C22 O10 -11.4(15) . . . . ?
C28 C23 C22 O10 169.9(11) . . . . ?
C34 C33 C32 C31 2.6(19) . . . . ?
O15 C33 C32 C31 -172.9(10) . . . . ?
P3 O12 C26 C25 148.1(8) . . . . ?
P3 O12 C26 C27 -36.2(16) . . . . ?
C2 C3 C4 C5 0.1(16) . . . . ?
O3 C5 C4 C3 -176.7(10) . . . . ?
C6 C5 C4 C3 -2.1(17) . . . . ?
C21 C20 C19 C18 2.1(19) . . . . ?
C21 C20 C19 O9 -172.8(10) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C17 C18 C19 O9 172.5(12) . . . . ?
P3 O9 C19 C20 -79.0(13) . . . . ?
P3 O9 C19 C18 105.8(12) . . . . ?
P2 O18 C40 C39 87.8(12) . . . . ?
P2 O18 C40 C42 -98.9(12) . . . . ?
C31 C30 C35 C34 0.2(18) . . . . ?
C29 C30 C35 C34 -177.7(11) . . . . ?
O3 C5 C6 C7 176.9(11) . . . . ?
C4 C5 C6 C7 2.7(17) . . . . ?
C2 C7 C6 C5 -1.3(17) . . . . ?
C39 C40 C42 C41 0.8(19) . . . . ?
O18 C40 C42 C41 -172.5(11) . . . . ?
C27 C26 C25 C24 0.8(17) . . . . ?
O12 C26 C25 C24 176.6(9) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
O12 C26 C27 C28 -174.6(11) . . . . ?
C14 C9 C10 C11 -1.2(16) . . . . ?
C8 C9 C10 C11 179.5(10) . . . . ?
C12 C11 C10 C9 3.0(16) . . . . ?
C6 C7 C2 C3 -0.6(16) . . . . ?
C6 C7 C2 C1 177.5(11) . . . . ?
C4 C3 C2 C7 1.3(16) . . . . ?
C4 C3 C2 C1 -176.9(10) . . . . ?
O2 C1 C2 C7 -11.5(16) . . . . ?
O1 C1 C2 C7 168.9(10) . . . . ?
O2 C1 C2 C3 166.6(9) . . . . ?
O1 C1 C2 C3 -13.0(15) . . . . ?
C42 C40 C39 C38 -0.5(19) . . . . ?
O18 C40 C39 C38 172.7(11) . . . . ?
Cd03 O16 C36 O17 -56.2(14) 2_664 . . . ?
Cd01 O16 C36 O17 72.2(15) 3 . . . ?
Cd03 O16 C36 C37 128.1(8) 2_664 . . . ?
Cd01 O16 C36 C37 -103.5(10) 3 . . . ?
C38 C37 C36 O17 4.3(17) . . . . ?
C41 C37 C36 O17 -174.0(11) . . . . ?
C38 C37 C36 O16 -179.8(11) . . . . ?
C41 C37 C36 O16 2.0(16) . . . . ?
C12 C13 C14 C9 1.4(16) . . . . ?
C10 C9 C14 C13 -1.1(16) . . . . ?
C8 C9 C14 C13 178.2(9) . . . . ?
Cd02 O4 C8 O5 115.1(12) . . . . ?
Cd01 O4 C8 O5 -3.1(10) 2_565 . . . ?
Cd02 O4 C8 C9 -68.0(17) . . . . ?
Cd01 O4 C8 C9 173.8(8) 2_565 . . . ?
Cd01 O5 C8 O4 3.3(10) 2_565 . . . ?
Cd03 O5 C8 O4 -97.1(10) 3_465 . . . ?
Cd01 O5 C8 C9 -173.6(8) 2_565 . . . ?
Cd03 O5 C8 C9 86.0(10) 3_465 . . . ?
C14 C9 C8 O4 18.4(14) . . . . ?
C10 C9 C8 O4 -162.3(10) . . . . ?
C14 C9 C8 O5 -164.7(10) . . . . ?
C10 C9 C8 O5 14.5(15) . . . . ?
C33 C32 C31 C30 -1.6(18) . . . . ?
C35 C30 C31 C32 0.3(18) . . . . ?
C29 C30 C31 C32 178.2(11) . . . . ?
C26 C27 C28 C23 -1(2) . . . . ?
C24 C23 C28 C27 0.5(19) . . . . ?
C22 C23 C28 C27 179.2(11) . . . . ?
C40 C39 C38 C37 -2(2) . . . . ?
C41 C37 C38 C39 3.7(18) . . . . ?
C36 C37 C38 C39 -174.6(11) . . . . ?
P1 O6 C12 C13 -153.2(10) . . . . ?
P1 O6 C12 C11 27.5(18) . . . . ?
C14 C13 C12 O6 -178.8(10) . . . . ?
C14 C13 C12 C11 0.5(16) . . . . ?
C10 C11 C12 O6 176.6(10) . . . . ?
C10 C11 C12 C13 -2.7(16) . . . . ?
Cd03 O8 C15 O7 -5.3(12) . . . . ?
Cd03 O8 C15 C16 174.8(9) . . . . ?
Cd03 O7 C15 O8 5.1(12) . . . . ?
Cd03 O7 C15 C16 -175.0(9) . . . . ?
C17 C16 C15 O8 -2.7(17) . . . . ?
C21 C16 C15 O8 -176.6(11) . . . . ?
C17 C16 C15 O7 177.4(11) . . . . ?
C21 C16 C15 O7 3.6(17) . . . . ?
C17 C16 C21 C20 -0.6(18) . . . . ?
C15 C16 C21 C20 173.3(11) . . . . ?
C19 C20 C21 C16 -0.6(18) . . . . ?
C19 C18 C17 C16 1(2) . . . . ?
C21 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C18 -173.7(12) . . . . ?
C30 C35 C34 C33 0.6(17) . . . . ?
C32 C33 C34 C35 -2.1(18) . . . . ?
O15 C33 C34 C35 173.8(10) . . . . ?
C40 C42 C41 C37 1(2) . . . . ?
C38 C37 C41 C42 -3.4(19) . . . . ?
C36 C37 C41 C42 174.9(11) . . . . ?
C26 C25 C24 C23 -1.8(16) . . . . ?
C28 C23 C24 C25 1.1(17) . . . . ?
C22 C23 C24 C25 -177.6(10) . . . . ?

_refine_diff_density_max         1.845
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1565710'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Cd2 N27 O9 P3'
_chemical_formula_weight         1376.68

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'
P P 0.2955 0.4335 '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'

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

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

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

_cell_length_a                   12.9528(7)
_cell_length_b                   13.5426(7)
_cell_length_c                   16.4426(8)
_cell_angle_alpha                108.031(4)
_cell_angle_beta                 91.067(4)
_cell_angle_gamma                113.829(5)
_cell_volume                     2474.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1372
_cell_measurement_theta_min      3.8640
_cell_measurement_theta_max      74.3720

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    8.525
_exptl_absorpt_correction_T_min  0.04874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17340
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.782
_diffrn_reflns_theta_max         75.215
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9844
_reflns_number_gt                8743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+7.9393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9844
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.03975(3) -0.64628(3) -0.84580(2) 0.02414(13) Uani 1 1 d . . . . .
Cd2 Cd 0.84892(3) 0.02477(3) 0.01092(2) 0.02676(13) Uani 1 1 d . . . . .
P3 P 0.68053(11) -0.19172(11) -0.63705(8) 0.0230(3) Uani 1 1 d . . . . .
P2 P 0.70600(11) -0.28968(11) -0.52046(8) 0.0236(3) Uani 1 1 d . . . . .
P1 P 0.53860(11) -0.21311(11) -0.51246(8) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.5194(3) -0.1163(3) -0.4403(3) 0.0313(9) Uani 1 1 d . . . . .
O5 O 0.6430(3) -0.2824(3) -0.7328(3) 0.0296(8) Uani 1 1 d . . . . .
C7 C 0.3138(5) -0.6025(5) -0.6765(4) 0.0283(11) Uani 1 1 d . . . . .
H7 H 0.3152 -0.6698 -0.6745 0.034 Uiso 1 1 calc R U . . .
O3 O 0.6415(3) -0.4250(3) -0.5622(2) 0.0280(8) Uani 1 1 d . . . . .
O6 O 0.7567(3) -0.0791(3) -0.6563(2) 0.0245(7) Uani 1 1 d . . . . .
O1 O 0.4086(3) -0.3032(3) -0.5367(3) 0.0302(8) Uani 1 1 d . . . . .
O4 O 0.8075(3) -0.2759(3) -0.4574(2) 0.0259(7) Uani 1 1 d . . . . .
N8 N 0.9017(4) 0.2867(4) -0.1231(3) 0.0292(10) Uani 1 1 d . . . . .
N5 N 0.8573(4) 0.1536(4) -0.0626(3) 0.0262(9) Uani 1 1 d . . . . .
N13 N 1.1508(4) 0.0975(4) -0.0965(3) 0.0272(9) Uani 1 1 d . . . . .
N16 N 1.1373(4) 0.2096(4) -0.1623(3) 0.0285(10) Uani 1 1 d . . . . .
N21 N 0.9037(4) 0.4504(4) -0.4228(3) 0.0313(10) Uani 1 1 d . . . . .
H21 H 0.8719 0.4461 -0.4710 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8767(4) 0.2491(5) -0.4682(3) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.2096(4) -0.8034(4) -0.8467(3) 0.0267(9) Uani 1 1 d . . . . .
C8 C 0.8363(5) 0.1772(5) -0.1335(4) 0.0261(10) Uani 1 1 d . . . . .
C19 C 0.6719(5) -0.5037(5) -0.6208(3) 0.0252(10) Uani 1 1 d . . . . .
N3 N 0.1185(4) -0.8868(4) -0.9052(3) 0.0255(9) Uani 1 1 d . . . . .
C41 C 0.8839(4) 0.0646(5) -0.5260(3) 0.0245(10) Uani 1 1 d . . . . .
H41 H 0.9162 0.0153 -0.5233 0.029 Uiso 1 1 calc R U . . .
N1 N 0.0770(4) -0.7410(4) -0.8561(3) 0.0236(9) Uani 1 1 d . . . . .
N17 N 0.2401(5) -0.4986(5) -1.0581(3) 0.0340(11) Uani 1 1 d . . . . .
N24 N 0.9695(4) 0.4020(4) -0.3232(3) 0.0281(10) Uani 1 1 d . . . . .
N19 N 0.1826(4) -0.3933(4) -1.0954(3) 0.0309(10) Uani 1 1 d . . . . .
C36 C 0.9180(5) 0.3659(5) -0.4052(3) 0.0247(10) Uani 1 1 d . . . . .
N6 N 0.9374(4) 0.2554(4) -0.0072(3) 0.0285(10) Uani 1 1 d . . . . .
N23 N 0.9885(4) 0.5140(4) -0.2911(3) 0.0272(9) Uani 1 1 d . . . . .
N15 N 1.2061(4) 0.2757(4) -0.0853(3) 0.0291(10) Uani 1 1 d . . . . .
C40 C 0.7947(5) 0.0291(5) -0.5909(3) 0.0251(10) Uani 1 1 d . . . . .
C33 C 0.5605(5) -0.3017(5) -0.7982(4) 0.0295(11) Uani 1 1 d . . . . .
C1 C 0.1827(4) -0.7150(5) -0.8175(3) 0.0236(10) Uani 1 1 d . . . . .
C29 C 0.3049(5) -0.3908(5) -1.0052(4) 0.0289(11) Uani 1 1 d . . . . .
C25 C 0.9551(4) -0.1961(5) -0.3381(3) 0.0249(10) Uani 1 1 d . . . . .
H25 H 0.9564 -0.2676 -0.3532 0.030 Uiso 1 1 calc R U . . .
N2 N 0.0379(4) -0.8514(4) -0.9118(3) 0.0224(8) Uani 1 1 d . . . . .
C26 C 0.8798(5) -0.1790(5) -0.3869(3) 0.0243(10) Uani 1 1 d . . . . .
N22 N 0.9491(4) 0.5427(4) -0.3502(3) 0.0303(10) Uani 1 1 d . . . . .
C6 C 0.3694(5) -0.5011(5) -0.6072(3) 0.0272(11) Uani 1 1 d . . . . .
H6 H 0.4076 -0.4999 -0.5582 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3176(5) -0.3997(5) -0.6849(4) 0.0291(11) Uani 1 1 d . . . . .
H4 H 0.3216 -0.3308 -0.6879 0.035 Uiso 1 1 calc R U . . .
C22 C 1.1041(5) 0.0995(5) -0.1687(3) 0.0263(10) Uani 1 1 d . . . . .
C42 C 0.9254(4) 0.1747(5) -0.4642(4) 0.0257(10) Uani 1 1 d . . . . .
H42 H 0.9856 0.1991 -0.4201 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9522(5) 0.0176(5) -0.2955(4) 0.0270(11) Uani 1 1 d . . . . .
H28 H 0.9518 0.0894 -0.2819 0.032 Uiso 1 1 calc R U . . .
N20 N 0.2699(4) -0.3222(4) -1.0273(3) 0.0325(10) Uani 1 1 d . . . . .
C9 C 0.7529(4) 0.0978(4) -0.2133(3) 0.0247(10) Uani 1 1 d . . . . .
N14 N 1.2149(4) 0.2093(4) -0.0460(3) 0.0294(10) Uani 1 1 d . . . . .
O2W O 0.6582(4) -0.1030(5) -0.0462(3) 0.0497(12) Uani 1 1 d . . . . .
H2WA H 0.5965 -0.0970 -0.0281 0.075 Uiso 1 1 d R U . . .
H2WB H 0.6314 -0.1682 -0.0909 0.075 Uiso 1 1 d R U . . .
C21 C 0.7716(6) -0.6214(6) -0.6542(5) 0.0401(14) Uani 1 1 d . . . . .
H21A H 0.8292 -0.6399 -0.6390 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8777(5) -0.0735(5) -0.3671(4) 0.0263(10) Uani 1 1 d . . . . .
H27 H 0.8272 -0.0633 -0.4010 0.032 Uiso 1 1 calc R U . . .
N12 N 0.7998(4) -0.7894(4) -0.8301(3) 0.0326(10) Uani 1 1 d . . . . .
C38 C 0.7842(5) 0.2093(5) -0.5341(4) 0.0280(11) Uani 1 1 d . . . . .
H38 H 0.7498 0.2570 -0.5364 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6755(5) 0.0648(5) -0.3592(4) 0.0294(11) Uani 1 1 d . . . . .
H13 H 0.6752 0.0900 -0.4058 0.035 Uiso 1 1 calc R U . . .
N7 N 0.9628(4) 0.3320(4) -0.0436(3) 0.0306(10) Uani 1 1 d . . . . .
C20 C 0.7567(5) -0.5304(5) -0.5963(4) 0.0308(12) Uani 1 1 d . . . . .
H20 H 0.8030 -0.4886 -0.5423 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2554(5) -0.6044(5) -0.7498(3) 0.0245(10) Uani 1 1 d . . . . .
N27 N 0.5777(4) -0.1774(4) -0.5944(3) 0.0270(9) Uani 1 1 d . . . . .
N25 N 0.6183(4) -0.2537(4) -0.4692(3) 0.0292(10) Uani 1 1 d . . . . .
C24 C 1.0283(5) -0.1055(5) -0.2669(3) 0.0261(11) Uani 1 1 d . . . . .
H24 H 1.0789 -0.1164 -0.2337 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7436(5) 0.1001(5) -0.5957(4) 0.0279(11) Uani 1 1 d . . . . .
H39 H 0.6829 0.0746 -0.6396 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7530(5) 0.1359(5) -0.2832(3) 0.0270(11) Uani 1 1 d . . . . .
H14 H 0.8055 0.2095 -0.2787 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0273(5) 0.0030(5) -0.2439(3) 0.0249(10) Uani 1 1 d . . . . .
C5 C 0.3679(4) -0.4015(5) -0.6115(3) 0.0257(11) Uani 1 1 d . . . . .
N18 N 0.1640(5) -0.4991(4) -1.1143(3) 0.0341(11) Uani 1 1 d . . . . .
C12 C 0.5984(4) -0.0447(5) -0.3643(3) 0.0270(11) Uani 1 1 d . . . . .
C30 C 0.3949(5) -0.3589(5) -0.9344(4) 0.0306(12) Uani 1 1 d . . . . .
C31 C 0.4274(6) -0.4409(6) -0.9242(4) 0.0371(13) Uani 1 1 d . . . . .
H31 H 0.3922 -0.5160 -0.9632 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2609(5) -0.5013(5) -0.7547(4) 0.0281(11) Uani 1 1 d . . . . .
H3 H 0.2266 -0.5008 -0.8047 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5306(7) -0.2186(6) -0.8062(5) 0.0477(18) Uani 1 1 d . . . . .
H34 H 0.5660 -0.1437 -0.7667 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6031(5) -0.5633(6) -0.7027(4) 0.0364(13) Uani 1 1 d . . . . .
H18 H 0.5484 -0.5420 -0.7190 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6747(5) -0.0106(5) -0.2193(4) 0.0341(13) Uani 1 1 d . . . . .
H10 H 0.6741 -0.0356 -0.1726 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7030(6) -0.6835(5) -0.7328(5) 0.0400(15) Uani 1 1 d . . . . .
C35 C 0.4461(7) -0.2482(6) -0.8746(5) 0.0491(18) Uani 1 1 d . . . . .
H35 H 0.4239 -0.1930 -0.8800 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5959(5) -0.0835(5) -0.2957(4) 0.0339(12) Uani 1 1 d . . . . .
H11 H 0.5429 -0.1568 -0.3001 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6181(6) -0.6540(6) -0.7586(4) 0.0455(16) Uani 1 1 d . . . . .
H17A H 0.5726 -0.6955 -0.8130 0.055 Uiso 1 1 calc R U . . .
N26 N 0.7580(4) -0.2305(4) -0.5893(3) 0.0242(9) Uani 1 1 d . . . . .
N11 N 0.7670(5) -0.8981(5) -0.8813(4) 0.0429(13) Uani 1 1 d . . . . .
C32 C 0.5113(5) -0.4123(5) -0.8567(4) 0.0357(13) Uani 1 1 d . . . . .
H32 H 0.5340 -0.4670 -0.8509 0.043 Uiso 1 1 calc R U . . .
N10 N 0.6656(7) -0.9593(6) -0.8720(7) 0.089(3) Uani 1 1 d . . . . .
C15 C 0.7115(6) -0.7871(6) -0.7916(5) 0.0490(18) Uani 1 1 d . . . . .
N9 N 0.6274(8) -0.8915(7) -0.8175(8) 0.106(4) Uani 1 1 d . . . . .
O1W O 0.0876(3) -0.5011(3) -0.8903(2) 0.0283(8) Uani 1 1 d . . . . .
H1WC H 0.0713 -0.4439 -0.8772 0.034 Uiso 1 1 d R U . . .
H1WA H 0.0873 -0.5278 -0.9450 0.042 Uiso 1 1 d R U . . .
O3W O 1.1116(4) 0.3030(4) -0.2770(3) 0.0412(10) Uani 1 1 d G . . . .
H3WA H 1.0741 0.3410 -0.2805 0.062 Uiso 1 1 d G U . . .
H3WB H 1.1519 0.3013 -0.3171 0.062 Uiso 1 1 d G U . . .
H17 H 0.248(8) -0.566(9) -1.063(6) 0.07(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N23 2.281(5) 2_654 ?
Cd1 N12 2.284(5) 1_455 ?
Cd1 N1 2.325(4) . ?
Cd1 O1W 2.332(4) . ?
Cd1 N19 2.388(5) 2_543 ?
Cd1 N6 2.524(5) 1_444 ?
Cd2 N11 2.276(5) 1_566 ?
Cd2 N3 2.311(4) 2_644 ?
Cd2 O2W 2.330(5) . ?
Cd2 N2 2.381(4) 1_666 ?
Cd2 N5 2.383(5) . ?
Cd2 N13 2.484(4) 2_755 ?
P3 N27 1.570(5) . ?
P3 O6 1.579(4) . ?
P3 O5 1.586(4) . ?
P3 N26 1.597(5) . ?
P2 N25 1.570(5) . ?
P2 O4 1.572(4) . ?
P2 O3 1.578(4) . ?
P2 N26 1.591(5) . ?
P1 O1 1.580(4) . ?
P1 O2 1.581(4) . ?
P1 N27 1.593(5) . ?
P1 N25 1.597(5) . ?
O2 C12 1.396(6) . ?
O5 C33 1.387(7) . ?
C7 C6 1.380(8) . ?
C7 C2 1.399(8) . ?
C7 H7 0.9300 . ?
O3 C19 1.391(7) . ?
O6 C40 1.403(6) . ?
O1 C5 1.399(6) . ?
O4 C26 1.403(6) . ?
N8 C8 1.330(7) . ?
N8 N7 1.336(7) . ?
N5 C8 1.350(7) . ?
N5 N6 1.356(6) . ?
N13 C22 1.335(7) . ?
N13 N14 1.360(6) . ?
N13 Cd2 2.484(4) 2_755 ?
N16 C22 1.343(7) . ?
N16 N15 1.345(6) . ?
N21 N22 1.338(7) . ?
N21 C36 1.343(7) . ?
N21 H21 0.8600 . ?
C37 C38 1.402(8) . ?
C37 C42 1.404(8) . ?
C37 C36 1.463(7) . ?
N4 C1 1.331(7) . ?
N4 N3 1.343(6) . ?
C8 C9 1.476(7) . ?
C19 C20 1.376(8) . ?
C19 C18 1.400(8) . ?
N3 N2 1.328(7) . ?
N3 Cd2 2.311(4) 2_644 ?
C41 C40 1.376(7) . ?
C41 C42 1.393(7) . ?
C41 H41 0.9300 . ?
N1 C1 1.357(7) . ?
N1 N2 1.361(6) . ?
N17 N18 1.336(7) . ?
N17 C29 1.338(8) . ?
N17 H17 0.94(10) . ?
N24 C36 1.341(7) . ?
N24 N23 1.356(6) . ?
N19 N18 1.285(7) . ?
N19 N20 1.366(7) . ?
N19 Cd1 2.388(5) 2_543 ?
N6 N7 1.288(7) . ?
N6 Cd1 2.524(5) 1_666 ?
N23 N22 1.315(7) . ?
N23 Cd1 2.281(5) 2_654 ?
N15 N14 1.296(7) . ?
C40 C39 1.387(8) . ?
C33 C34 1.370(9) . ?
C33 C32 1.374(8) . ?
C1 C2 1.469(7) . ?
C29 N20 1.321(8) . ?
C29 C30 1.459(8) . ?
C25 C24 1.381(7) . ?
C25 C26 1.384(8) . ?
C25 H25 0.9300 . ?
N2 Cd2 2.381(4) 1_444 ?
C26 C27 1.376(8) . ?
C6 C5 1.380(8) . ?
C6 H6 0.9300 . ?
C4 C5 1.373(8) . ?
C4 C3 1.388(8) . ?
C4 H4 0.9300 . ?
C22 C23 1.460(7) . ?
C42 H42 0.9300 . ?
C28 C23 1.390(8) . ?
C28 C27 1.392(8) . ?
C28 H28 0.9300 . ?
C9 C10 1.377(8) . ?
C9 C14 1.399(8) . ?
O2W H2WA 0.8840 . ?
O2W H2WB 0.8842 . ?
C21 C16 1.359(10) . ?
C21 C20 1.391(9) . ?
C21 H21A 0.9300 . ?
C27 H27 0.9300 . ?
N12 C15 1.324(8) . ?
N12 N11 1.330(7) . ?
N12 Cd1 2.284(5) 1_655 ?
C38 C39 1.383(8) . ?
C38 H38 0.9300 . ?
C13 C14 1.387(8) . ?
C13 C12 1.389(8) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C2 C3 1.396(8) . ?
C24 C23 1.405(8) . ?
C24 H24 0.9300 . ?
C39 H39 0.9300 . ?
C14 H14 0.9300 . ?
C12 C11 1.381(9) . ?
C30 C35 1.383(9) . ?
C30 C31 1.389(9) . ?
C31 C32 1.383(8) . ?
C31 H31 0.9300 . ?
C3 H3 0.9300 . ?
C34 C35 1.393(9) . ?
C34 H34 0.9300 . ?
C18 C17 1.375(9) . ?
C18 H18 0.9300 . ?
C10 C11 1.401(8) . ?
C10 H10 0.9300 . ?
C16 C17 1.412(11) . ?
C16 C15 1.485(9) . ?
C35 H35 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17A 0.9300 . ?
N11 N10 1.281(9) . ?
N11 Cd2 2.276(5) 1_544 ?
C32 H32 0.9300 . ?
N10 N9 1.329(10) . ?
C15 N9 1.317(10) . ?
O1W H1WC 0.8499 . ?
O1W H1WA 0.8585 . ?
O3W H3WA 0.8506 . ?
O3W H3WB 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N23 Cd1 N12 100.58(17) 2_654 1_455 ?
N23 Cd1 N1 106.43(16) 2_654 . ?
N12 Cd1 N1 96.54(17) 1_455 . ?
N23 Cd1 O1W 87.59(15) 2_654 . ?
N12 Cd1 O1W 163.93(16) 1_455 . ?
N1 Cd1 O1W 94.34(15) . . ?
N23 Cd1 N19 100.53(17) 2_654 2_543 ?
N12 Cd1 N19 80.42(18) 1_455 2_543 ?
N1 Cd1 N19 152.95(16) . 2_543 ?
O1W Cd1 N19 84.51(15) . 2_543 ?
N23 Cd1 N6 164.22(16) 2_654 1_444 ?
N12 Cd1 N6 94.23(17) 1_455 1_444 ?
N1 Cd1 N6 76.99(15) . 1_444 ?
O1W Cd1 N6 76.74(14) . 1_444 ?
N19 Cd1 N6 76.45(16) 2_543 1_444 ?
N11 Cd2 N3 159.28(18) 1_566 2_644 ?
N11 Cd2 O2W 81.7(2) 1_566 . ?
N3 Cd2 O2W 82.47(18) 2_644 . ?
N11 Cd2 N2 93.11(19) 1_566 1_666 ?
N3 Cd2 N2 100.89(16) 2_644 1_666 ?
O2W Cd2 N2 171.55(17) . 1_666 ?
N11 Cd2 N5 93.47(19) 1_566 . ?
N3 Cd2 N5 101.27(16) 2_644 . ?
O2W Cd2 N5 95.44(18) . . ?
N2 Cd2 N5 91.50(15) 1_666 . ?
N11 Cd2 N13 84.59(19) 1_566 2_755 ?
N3 Cd2 N13 81.52(15) 2_644 2_755 ?
O2W Cd2 N13 87.81(18) . 2_755 ?
N2 Cd2 N13 85.05(15) 1_666 2_755 ?
N5 Cd2 N13 175.95(15) . 2_755 ?
N27 P3 O6 109.5(2) . . ?
N27 P3 O5 113.4(2) . . ?
O6 P3 O5 99.6(2) . . ?
N27 P3 N26 118.0(3) . . ?
O6 P3 N26 110.9(2) . . ?
O5 P3 N26 103.9(2) . . ?
N25 P2 O4 111.5(2) . . ?
N25 P2 O3 104.5(2) . . ?
O4 P2 O3 100.5(2) . . ?
N25 P2 N26 117.9(3) . . ?
O4 P2 N26 108.5(2) . . ?
O3 P2 N26 112.6(2) . . ?
O1 P1 O2 95.5(2) . . ?
O1 P1 N27 108.9(2) . . ?
O2 P1 N27 112.3(2) . . ?
O1 P1 N25 113.0(3) . . ?
O2 P1 N25 109.5(2) . . ?
N27 P1 N25 115.8(3) . . ?
C12 O2 P1 122.2(3) . . ?
C33 O5 P3 128.7(4) . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C19 O3 P2 130.8(4) . . ?
C40 O6 P3 120.2(3) . . ?
C5 O1 P1 121.9(3) . . ?
C26 O4 P2 128.6(3) . . ?
C8 N8 N7 105.2(5) . . ?
C8 N5 N6 104.3(4) . . ?
C8 N5 Cd2 152.8(4) . . ?
N6 N5 Cd2 102.0(3) . . ?
C22 N13 N14 106.3(4) . . ?
C22 N13 Cd2 145.3(4) . 2_755 ?
N14 N13 Cd2 107.9(3) . 2_755 ?
C22 N16 N15 107.2(4) . . ?
N22 N21 C36 105.9(5) . . ?
N22 N21 H21 127.0 . . ?
C36 N21 H21 127.0 . . ?
C38 C37 C42 118.7(5) . . ?
C38 C37 C36 119.1(5) . . ?
C42 C37 C36 122.2(5) . . ?
C1 N4 N3 105.0(4) . . ?
N8 C8 N5 110.7(5) . . ?
N8 C8 C9 121.8(5) . . ?
N5 C8 C9 127.4(5) . . ?
C20 C19 O3 121.6(5) . . ?
C20 C19 C18 121.8(5) . . ?
O3 C19 C18 116.2(5) . . ?
N2 N3 N4 110.7(4) . . ?
N2 N3 Cd2 127.2(3) . 2_644 ?
N4 N3 Cd2 116.7(3) . 2_644 ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C1 N1 N2 105.1(4) . . ?
C1 N1 Cd1 135.8(3) . . ?
N2 N1 Cd1 119.1(3) . . ?
N18 N17 C29 109.9(5) . . ?
N18 N17 H17 121(6) . . ?
C29 N17 H17 129(6) . . ?
C36 N24 N23 103.9(4) . . ?
N18 N19 N20 111.8(5) . . ?
N18 N19 Cd1 117.8(4) . 2_543 ?
N20 N19 Cd1 128.3(4) . 2_543 ?
N24 C36 N21 111.2(5) . . ?
N24 C36 C37 126.0(5) . . ?
N21 C36 C37 122.8(5) . . ?
N7 N6 N5 109.3(4) . . ?
N7 N6 Cd1 108.4(3) . 1_666 ?
N5 N6 Cd1 131.6(4) . 1_666 ?
N22 N23 N24 110.5(4) . . ?
N22 N23 Cd1 114.9(3) . 2_654 ?
N24 N23 Cd1 133.2(4) . 2_654 ?
N14 N15 N16 108.6(4) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 O6 119.9(5) . . ?
C39 C40 O6 118.5(5) . . ?
C34 C33 C32 121.8(6) . . ?
C34 C33 O5 123.9(5) . . ?
C32 C33 O5 114.3(5) . . ?
N4 C1 N1 111.4(5) . . ?
N4 C1 C2 124.9(5) . . ?
N1 C1 C2 123.7(5) . . ?
N20 C29 N17 107.7(5) . . ?
N20 C29 C30 127.6(5) . . ?
N17 C29 C30 124.6(5) . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N3 N2 N1 107.9(4) . . ?
N3 N2 Cd2 123.8(3) . 1_444 ?
N1 N2 Cd2 127.5(3) . 1_444 ?
C27 C26 C25 121.6(5) . . ?
C27 C26 O4 123.0(5) . . ?
C25 C26 O4 115.4(5) . . ?
N23 N22 N21 108.4(4) . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N13 C22 N16 108.6(5) . . ?
N13 C22 C23 128.8(5) . . ?
N16 C22 C23 122.6(5) . . ?
C41 C42 C37 120.2(5) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C23 C28 C27 121.0(5) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C29 N20 N19 105.1(5) . . ?
C10 C9 C14 119.9(5) . . ?
C10 C9 C8 121.7(5) . . ?
C14 C9 C8 118.4(5) . . ?
N15 N14 N13 109.3(4) . . ?
Cd2 O2W H2WA 127.7 . . ?
Cd2 O2W H2WB 127.8 . . ?
H2WA O2W H2WB 104.5 . . ?
C16 C21 C20 120.7(6) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C26 C27 C28 118.9(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C15 N12 N11 105.9(5) . . ?
C15 N12 Cd1 131.8(4) . 1_655 ?
N11 N12 Cd1 120.3(4) . 1_655 ?
C39 C38 C37 120.9(5) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N6 N7 N8 110.5(4) . . ?
C19 C20 C21 118.6(6) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C3 C2 C7 119.3(5) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C1 119.8(5) . . ?
P3 N27 P1 123.2(3) . . ?
P2 N25 P1 120.2(3) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C38 C39 C40 119.1(5) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C28 C23 C24 118.5(5) . . ?
C28 C23 C22 120.1(5) . . ?
C24 C23 C22 121.4(5) . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 O1 119.1(5) . . ?
C6 C5 O1 119.1(5) . . ?
N19 N18 N17 105.4(5) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 O2 119.2(5) . . ?
C13 C12 O2 118.9(5) . . ?
C35 C30 C31 118.8(5) . . ?
C35 C30 C29 120.9(6) . . ?
C31 C30 C29 120.2(5) . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C33 C34 C35 118.8(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C17 C18 C19 118.7(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C21 C16 C17 120.5(6) . . ?
C21 C16 C15 121.0(7) . . ?
C17 C16 C15 118.4(7) . . ?
C30 C35 C34 120.8(6) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
P2 N26 P3 117.7(3) . . ?
N10 N11 N12 109.2(6) . . ?
N10 N11 Cd2 119.8(5) . 1_544 ?
N12 N11 Cd2 130.1(4) . 1_544 ?
C33 C32 C31 119.0(6) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
N11 N10 N9 109.1(7) . . ?
N9 C15 N12 109.4(6) . . ?
N9 C15 C16 124.0(6) . . ?
N12 C15 C16 126.5(6) . . ?
C15 N9 N10 106.2(7) . . ?
Cd1 O1W H1WC 110.8 . . ?
Cd1 O1W H1WA 109.8 . . ?
H1WC O1W H1WA 111.4 . . ?
H3WA O3W H3WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O2 C12 143.2(4) . . . . ?
N27 P1 O2 C12 -103.8(5) . . . . ?
N25 P1 O2 C12 26.4(5) . . . . ?
N27 P3 O5 C33 39.0(6) . . . . ?
O6 P3 O5 C33 -77.2(5) . . . . ?
N26 P3 O5 C33 168.3(5) . . . . ?
N25 P2 O3 C19 173.4(5) . . . . ?
O4 P2 O3 C19 -71.0(5) . . . . ?
N26 P2 O3 C19 44.3(5) . . . . ?
N27 P3 O6 C40 50.6(4) . . . . ?
O5 P3 O6 C40 169.7(4) . . . . ?
N26 P3 O6 C40 -81.4(4) . . . . ?
O2 P1 O1 C5 166.8(4) . . . . ?
N27 P1 O1 C5 51.0(5) . . . . ?
N25 P1 O1 C5 -79.2(5) . . . . ?
N25 P2 O4 C26 -52.9(5) . . . . ?
O3 P2 O4 C26 -163.2(4) . . . . ?
N26 P2 O4 C26 78.5(5) . . . . ?
N7 N8 C8 N5 -1.1(6) . . . . ?
N7 N8 C8 C9 178.2(5) . . . . ?
N6 N5 C8 N8 1.4(6) . . . . ?
Cd2 N5 C8 N8 -162.7(6) . . . . ?
N6 N5 C8 C9 -177.9(5) . . . . ?
Cd2 N5 C8 C9 18.0(12) . . . . ?
P2 O3 C19 C20 73.0(7) . . . . ?
P2 O3 C19 C18 -113.9(6) . . . . ?
C1 N4 N3 N2 -0.2(6) . . . . ?
C1 N4 N3 Cd2 155.7(3) . . . 2_644 ?
N23 N24 C36 N21 -1.1(6) . . . . ?
N23 N24 C36 C37 -178.5(5) . . . . ?
N22 N21 C36 N24 0.9(6) . . . . ?
N22 N21 C36 C37 178.4(5) . . . . ?
C38 C37 C36 N24 151.8(6) . . . . ?
C42 C37 C36 N24 -27.2(8) . . . . ?
C38 C37 C36 N21 -25.2(8) . . . . ?
C42 C37 C36 N21 155.7(5) . . . . ?
C8 N5 N6 N7 -1.1(6) . . . . ?
Cd2 N5 N6 N7 171.5(4) . . . . ?
C8 N5 N6 Cd1 138.3(4) . . . 1_666 ?
Cd2 N5 N6 Cd1 -49.1(5) . . . 1_666 ?
C36 N24 N23 N22 0.9(6) . . . . ?
C36 N24 N23 Cd1 166.7(4) . . . 2_654 ?
C22 N16 N15 N14 -0.1(6) . . . . ?
C42 C41 C40 C39 -1.0(8) . . . . ?
C42 C41 C40 O6 176.3(5) . . . . ?
P3 O6 C40 C41 76.4(6) . . . . ?
P3 O6 C40 C39 -106.3(5) . . . . ?
P3 O5 C33 C34 29.1(9) . . . . ?
P3 O5 C33 C32 -151.9(5) . . . . ?
N3 N4 C1 N1 0.1(6) . . . . ?
N3 N4 C1 C2 178.1(5) . . . . ?
N2 N1 C1 N4 0.0(6) . . . . ?
Cd1 N1 C1 N4 178.8(4) . . . . ?
N2 N1 C1 C2 -178.0(5) . . . . ?
Cd1 N1 C1 C2 0.9(8) . . . . ?
N18 N17 C29 N20 0.3(7) . . . . ?
N18 N17 C29 C30 178.4(6) . . . . ?
N4 N3 N2 N1 0.2(6) . . . . ?
Cd2 N3 N2 N1 -152.5(3) 2_644 . . . ?
N4 N3 N2 Cd2 -169.7(3) . . . 1_444 ?
Cd2 N3 N2 Cd2 37.5(6) 2_644 . . 1_444 ?
C1 N1 N2 N3 -0.1(5) . . . . ?
Cd1 N1 N2 N3 -179.2(3) . . . . ?
C1 N1 N2 Cd2 169.3(3) . . . 1_444 ?
Cd1 N1 N2 Cd2 -9.7(5) . . . 1_444 ?
C24 C25 C26 C27 1.3(8) . . . . ?
C24 C25 C26 O4 -179.1(5) . . . . ?
P2 O4 C26 C27 -6.2(7) . . . . ?
P2 O4 C26 C25 174.2(4) . . . . ?
N24 N23 N22 N21 -0.3(6) . . . . ?
Cd1 N23 N22 N21 -169.0(4) 2_654 . . . ?
C36 N21 N22 N23 -0.4(6) . . . . ?
C2 C7 C6 C5 -0.8(8) . . . . ?
N14 N13 C22 N16 -0.8(6) . . . . ?
Cd2 N13 C22 N16 168.8(5) 2_755 . . . ?
N14 N13 C22 C23 -179.6(5) . . . . ?
Cd2 N13 C22 C23 -9.9(11) 2_755 . . . ?
N15 N16 C22 N13 0.5(6) . . . . ?
N15 N16 C22 C23 179.4(5) . . . . ?
C40 C41 C42 C37 -0.1(8) . . . . ?
C38 C37 C42 C41 1.5(8) . . . . ?
C36 C37 C42 C41 -179.5(5) . . . . ?
N17 C29 N20 N19 -0.3(6) . . . . ?
C30 C29 N20 N19 -178.4(6) . . . . ?
N18 N19 N20 C29 0.3(7) . . . . ?
Cd1 N19 N20 C29 163.4(4) 2_543 . . . ?
N8 C8 C9 C10 -171.0(6) . . . . ?
N5 C8 C9 C10 8.2(9) . . . . ?
N8 C8 C9 C14 7.6(8) . . . . ?
N5 C8 C9 C14 -173.2(5) . . . . ?
N16 N15 N14 N13 -0.4(6) . . . . ?
C22 N13 N14 N15 0.8(6) . . . . ?
Cd2 N13 N14 N15 -173.1(4) 2_755 . . . ?
C25 C26 C27 C28 -0.9(8) . . . . ?
O4 C26 C27 C28 179.6(5) . . . . ?
C23 C28 C27 C26 -0.6(8) . . . . ?
C42 C37 C38 C39 -1.9(8) . . . . ?
C36 C37 C38 C39 179.1(5) . . . . ?
N5 N6 N7 N8 0.4(7) . . . . ?
Cd1 N6 N7 N8 -148.7(4) 1_666 . . . ?
C8 N8 N7 N6 0.4(7) . . . . ?
O3 C19 C20 C21 170.9(5) . . . . ?
C18 C19 C20 C21 -1.9(9) . . . . ?
C16 C21 C20 C19 -0.8(9) . . . . ?
C6 C7 C2 C3 4.6(8) . . . . ?
C6 C7 C2 C1 -171.0(5) . . . . ?
N4 C1 C2 C3 143.0(6) . . . . ?
N1 C1 C2 C3 -39.3(8) . . . . ?
N4 C1 C2 C7 -41.4(8) . . . . ?
N1 C1 C2 C7 136.2(6) . . . . ?
O6 P3 N27 P1 -135.3(3) . . . . ?
O5 P3 N27 P1 114.5(3) . . . . ?
N26 P3 N27 P1 -7.2(4) . . . . ?
O1 P1 N27 P3 -122.8(3) . . . . ?
O2 P1 N27 P3 132.7(3) . . . . ?
N25 P1 N27 P3 5.8(4) . . . . ?
O4 P2 N25 P1 156.0(3) . . . . ?
O3 P2 N25 P1 -96.3(4) . . . . ?
N26 P2 N25 P1 29.6(4) . . . . ?
O1 P1 N25 P2 109.6(3) . . . . ?
O2 P1 N25 P2 -145.3(3) . . . . ?
N27 P1 N25 P2 -17.0(4) . . . . ?
C26 C25 C24 C23 -0.3(8) . . . . ?
C37 C38 C39 C40 0.8(9) . . . . ?
C41 C40 C39 C38 0.6(8) . . . . ?
O6 C40 C39 C38 -176.7(5) . . . . ?
C12 C13 C14 C9 -0.2(8) . . . . ?
C10 C9 C14 C13 -0.7(8) . . . . ?
C8 C9 C14 C13 -179.3(5) . . . . ?
C27 C28 C23 C24 1.5(8) . . . . ?
C27 C28 C23 C22 -179.5(5) . . . . ?
C25 C24 C23 C28 -1.1(8) . . . . ?
C25 C24 C23 C22 179.9(5) . . . . ?
N13 C22 C23 C28 154.0(6) . . . . ?
N16 C22 C23 C28 -24.6(8) . . . . ?
N13 C22 C23 C24 -27.0(9) . . . . ?
N16 C22 C23 C24 154.4(5) . . . . ?
C3 C4 C5 C6 4.0(8) . . . . ?
C3 C4 C5 O1 -169.8(5) . . . . ?
C7 C6 C5 C4 -3.6(8) . . . . ?
C7 C6 C5 O1 170.2(5) . . . . ?
P1 O1 C5 C4 -96.8(6) . . . . ?
P1 O1 C5 C6 89.3(6) . . . . ?
N20 N19 N18 N17 -0.1(7) . . . . ?
Cd1 N19 N18 N17 -165.2(4) 2_543 . . . ?
C29 N17 N18 N19 -0.1(7) . . . . ?
C14 C13 C12 C11 1.0(8) . . . . ?
C14 C13 C12 O2 179.4(5) . . . . ?
P1 O2 C12 C11 -82.7(6) . . . . ?
P1 O2 C12 C13 98.9(6) . . . . ?
N20 C29 C30 C35 7.7(10) . . . . ?
N17 C29 C30 C35 -170.0(7) . . . . ?
N20 C29 C30 C31 -174.9(6) . . . . ?
N17 C29 C30 C31 7.4(9) . . . . ?
C35 C30 C31 C32 -1.5(11) . . . . ?
C29 C30 C31 C32 -179.0(6) . . . . ?
C5 C4 C3 C2 0.0(9) . . . . ?
C7 C2 C3 C4 -4.2(8) . . . . ?
C1 C2 C3 C4 171.4(5) . . . . ?
C32 C33 C34 C35 1.3(12) . . . . ?
O5 C33 C34 C35 -179.8(7) . . . . ?
C20 C19 C18 C17 2.8(9) . . . . ?
O3 C19 C18 C17 -170.3(6) . . . . ?
C14 C9 C10 C11 0.7(9) . . . . ?
C8 C9 C10 C11 179.4(5) . . . . ?
C20 C21 C16 C17 2.6(10) . . . . ?
C20 C21 C16 C15 -174.4(6) . . . . ?
C31 C30 C35 C34 1.4(12) . . . . ?
C29 C30 C35 C34 178.8(7) . . . . ?
C33 C34 C35 C30 -1.3(13) . . . . ?
C13 C12 C11 C10 -0.9(9) . . . . ?
O2 C12 C11 C10 -179.3(5) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C19 C18 C17 C16 -1.0(10) . . . . ?
C21 C16 C17 C18 -1.6(10) . . . . ?
C15 C16 C17 C18 175.5(6) . . . . ?
N25 P2 N26 P3 -30.1(4) . . . . ?
O4 P2 N26 P3 -158.0(3) . . . . ?
O3 P2 N26 P3 91.6(3) . . . . ?
N27 P3 N26 P2 19.0(4) . . . . ?
O6 P3 N26 P2 146.4(3) . . . . ?
O5 P3 N26 P2 -107.5(3) . . . . ?
C15 N12 N11 N10 -2.1(10) . . . . ?
Cd1 N12 N11 N10 -168.1(7) 1_655 . . . ?
C15 N12 N11 Cd2 167.2(6) . . . 1_544 ?
Cd1 N12 N11 Cd2 1.2(8) 1_655 . . 1_544 ?
C34 C33 C32 C31 -1.5(10) . . . . ?
O5 C33 C32 C31 179.6(6) . . . . ?
C30 C31 C32 C33 1.6(10) . . . . ?
N12 N11 N10 N9 2.7(14) . . . . ?
Cd2 N11 N10 N9 -167.9(9) 1_544 . . . ?
N11 N12 C15 N9 0.7(11) . . . . ?
Cd1 N12 C15 N9 164.5(8) 1_655 . . . ?
N11 N12 C15 C16 -175.5(8) . . . . ?
Cd1 N12 C15 C16 -11.8(13) 1_655 . . . ?
C21 C16 C15 N9 118.4(11) . . . . ?
C17 C16 C15 N9 -58.6(13) . . . . ?
C21 C16 C15 N12 -65.9(11) . . . . ?
C17 C16 C15 N12 117.1(9) . . . . ?
N12 C15 N9 N10 0.9(15) . . . . ?
C16 C15 N9 N10 177.2(10) . . . . ?
N11 N10 N9 C15 -2.2(16) . . . . ?

_refine_diff_density_max         1.948
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1565709'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H64 Cd4 N6 O44 P6'
_chemical_formula_sum            'C84 H64 Cd4 N6 O44 P6'
_chemical_formula_weight         2496.88
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0264(4)
_cell_length_b                   14.5761(4)
_cell_length_c                   23.3971(7)
_cell_angle_alpha                77.744(3)
_cell_angle_beta                 80.417(2)
_cell_angle_gamma                89.739(2)
_cell_volume                     4606.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7670
_cell_measurement_theta_min      2.8990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81782
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2506
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  34.00   1.00   35.00    --   30.00  54.00  30.00  108
  2  ω     82.00 109.00   1.00   35.00    --   30.00  54.00  30.00   27
  3  ω    -73.00  33.00   1.00   35.00    --   30.00  54.00 -90.00  106
  4  ω    -73.00  33.00   1.00   35.00    --   30.00  54.00 150.00  106
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088110000
_diffrn_orient_matrix_UB_12      0.0366163000
_diffrn_orient_matrix_UB_13      -0.0236505000
_diffrn_orient_matrix_UB_21      0.0385562000
_diffrn_orient_matrix_UB_22      -0.0151277000
_diffrn_orient_matrix_UB_23      -0.0192069000
_diffrn_orient_matrix_UB_31      -0.0326889000
_diffrn_orient_matrix_UB_32      -0.0302102000
_diffrn_orient_matrix_UB_33      -0.0079114000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13957
_reflns_number_total             18054
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         18054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+10.1354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7W(H7WA,H7WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB), O2W(H2WA,
 H2WB), O6W(H6WA,H6WB), O4W(H4WA,H4WB), O8W(H8WA,H8WB)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C73(H73), C31(H31), C59(H59), C28(H28), C24(H24), C10(H10),
 C80(H80), C3(H3), C56(H56), C26(H26), C35(H35), C21(H21), C42(H42), C66(H66),
 C33(H33), C40(H40), C34(H34), C84(H84), C68(H68), C82(H82), C25(H25), C77(H77),
  C70(H70), C38(H38), C61(H61), C76(H76), C52(H52), C83(H83), C19(H19),
 C63(H63), C39(H39), C14(H14), C75(H75), C5(H5), C7(H7), C69(H69), C17(H17),
 C45(H45), C54(H54), C12(H12), C47(H47), C53(H53), C62(H62), C18(H18), C6(H6),
 C13(H13), C46(H46)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd4 Cd 0.55821(3) 0.27693(3) 0.49066(2) 0.03428(10) Uani 1 1 d . . . . .
Cd2 Cd 1.05514(3) 0.22325(3) 0.50953(2) 0.03492(10) Uani 1 1 d . . . . .
Cd1 Cd 1.23295(3) 0.03972(3) 0.49248(2) 0.03610(10) Uani 1 1 d . . . . .
Cd3 Cd 0.72799(3) 0.45661(3) 0.50954(2) 0.03645(10) Uani 1 1 d . . . . .
P3 P 1.14180(8) 0.50525(8) 0.19950(5) 0.0252(2) Uani 1 1 d . . . . .
P1 P 1.00098(8) 0.37534(8) 0.19795(5) 0.0244(2) Uani 1 1 d . . . . .
P2 P 1.12643(8) 0.45276(8) 0.09481(5) 0.0235(2) Uani 1 1 d . . . . .
P5 P 0.33000(8) 0.12473(8) 0.80469(5) 0.0250(2) Uani 1 1 d . . . . .
P6 P 0.47187(9) -0.00585(8) 0.80318(5) 0.0262(2) Uani 1 1 d . . . . .
P4 P 0.39732(9) 0.04624(8) 0.90828(5) 0.0267(3) Uani 1 1 d . . . . .
O16 O 1.0844(2) 0.5257(2) 0.04457(14) 0.0314(7) Uani 1 1 d . . . . .
O15 O 1.1995(2) 0.4095(2) 0.04910(13) 0.0283(7) Uani 1 1 d . . . . .
O14 O 0.9734(2) 0.2721(2) 0.23447(14) 0.0324(7) Uani 1 1 d . . . . .
O32 O 0.3232(2) 0.2283(2) 0.76820(15) 0.0346(8) Uani 1 1 d . . . . .
O33 O 0.4444(3) 0.0891(2) 0.95403(14) 0.0353(8) Uani 1 1 d . . . . .
O11 O 0.6579(2) 0.4050(2) 0.43852(15) 0.0373(8) Uani 1 1 d . . . . .
O17 O 1.1063(3) 0.6083(2) 0.20197(15) 0.0361(8) Uani 1 1 d . . . . .
O36 O 0.3272(3) -0.0256(2) 0.95866(14) 0.0374(8) Uani 1 1 d . . . . .
O35 O 0.2237(2) 0.0868(2) 0.80641(14) 0.0347(8) Uani 1 1 d . . . . .
O26 O 0.1240(2) 0.0939(2) 0.56301(15) 0.0374(8) Uani 1 1 d . . . . .
O31 O 0.5777(2) -0.0039(2) 0.76713(15) 0.0394(8) Uani 1 1 d . . . . .
O10 O 1.0059(3) 0.9196(2) 0.06480(17) 0.0425(9) Uani 1 1 d . . . . .
O18 O 0.8959(2) 0.4142(2) 0.19544(14) 0.0345(8) Uani 1 1 d . . . . .
O13 O 1.2275(3) 0.5035(2) 0.23583(15) 0.0377(8) Uani 1 1 d . . . . .
O34 O 0.4391(3) -0.1082(2) 0.79997(15) 0.0384(8) Uani 1 1 d . . . . .
O5 O 0.8955(3) 0.6947(3) 0.42798(16) 0.0458(9) Uani 1 1 d . . . . .
O24 O 0.3584(3) -0.1959(3) 0.57322(16) 0.0436(9) Uani 1 1 d . . . . .
O25 O 0.2702(3) 0.0697(3) 0.58408(16) 0.0471(9) Uani 1 1 d . . . . .
O22 O 0.5883(3) 0.4721(3) 0.56731(18) 0.0553(11) Uani 1 1 d . . . . .
O12 O 0.8158(3) 0.4275(3) 0.41800(16) 0.0486(10) Uani 1 1 d . . . . .
O7 O 1.2233(3) -0.0097(2) 0.09549(19) 0.0481(10) Uani 1 1 d . . . . .
N3 N 1.1833(3) 0.5052(3) 0.13225(16) 0.0275(8) Uani 1 1 d . . . . .
O29 O 0.2658(3) -0.4183(2) 0.93196(19) 0.0477(10) Uani 1 1 d . . . . .
N6 N 0.4746(3) -0.0072(3) 0.87067(17) 0.0293(8) Uani 1 1 d . . . . .
N1 N 1.0616(3) 0.4275(3) 0.23351(16) 0.0285(8) Uani 1 1 d . . . . .
O4 O 1.1261(3) 0.0229(3) 0.43452(18) 0.0552(11) Uani 1 1 d . . . . .
O8 O 1.1057(3) 0.0744(3) 0.0595(2) 0.0569(12) Uani 1 1 d . . . . .
O20 O 0.6349(3) 0.2073(3) 0.56384(17) 0.0566(11) Uani 1 1 d . . . . .
O21 O 0.4862(3) 0.3616(3) 0.55877(17) 0.0539(10) Uani 1 1 d . . . . .
O1 O 1.1744(3) 0.2921(3) 0.43793(18) 0.0607(12) Uani 1 1 d . . . . .
O7W O 0.4445(3) 0.3370(3) 0.4355(2) 0.0619(12) Uani 1 1 d . . . . .
H7WA H 0.3903 0.3052 0.4487 0.093 Uiso 1 1 d GR . . . .
H7WB H 0.4600 0.3287 0.3996 0.093 Uiso 1 1 d GR . . . .
O27 O 0.3616(2) 0.4276(3) 0.9339(2) 0.0504(10) Uani 1 1 d . . . . .
N5 N 0.3372(3) 0.1227(3) 0.87158(17) 0.0290(8) Uani 1 1 d . . . . .
N4 N 0.4101(3) 0.0719(3) 0.76900(16) 0.0275(8) Uani 1 1 d . . . . .
O9 O 1.1339(3) 0.8403(3) 0.0894(2) 0.0536(11) Uani 1 1 d . . . . .
N2 N 1.0467(3) 0.3763(2) 0.13117(16) 0.0265(8) Uani 1 1 d . . . . .
O19 O 0.7436(3) 0.3133(3) 0.56789(19) 0.0628(12) Uani 1 1 d . . . . .
O3 O 1.0219(3) 0.1368(3) 0.44297(17) 0.0573(11) Uani 1 1 d . . . . .
O2 O 1.2811(3) 0.1809(3) 0.4323(2) 0.0654(13) Uani 1 1 d . . . . .
O3W O 0.9091(3) 0.1682(3) 0.5630(2) 0.0633(12) Uani 1 1 d . . . . .
H3WA H 0.9053 0.1729 0.5998 0.095 Uiso 1 1 d GR . . . .
H3WB H 0.9034 0.1079 0.5657 0.095 Uiso 1 1 d GR . . . .
O5W O 0.7122(3) 0.6125(3) 0.4668(2) 0.0591(11) Uani 1 1 d . . . . .
H5WA H 0.6847 0.6178 0.4355 0.089 Uiso 1 1 d GR . . . .
H5WB H 0.7690 0.6395 0.4525 0.089 Uiso 1 1 d GR . . . .
O1W O 1.1946(3) -0.1154(3) 0.5356(2) 0.0585(11) Uani 1 1 d . . . . .
H1WA H 1.1554 -0.1204 0.5689 0.088 Uiso 1 1 d GR . . . .
H1WB H 1.2455 -0.1436 0.5458 0.088 Uiso 1 1 d GR . . . .
O28 O 0.5017(3) 0.5045(3) 0.9204(3) 0.0719(15) Uani 1 1 d . . . . .
C27 C 1.0225(3) 0.5964(3) 0.05940(19) 0.0264(9) Uani 1 1 d . . . . .
C32 C 1.2423(3) 0.3226(3) 0.06633(19) 0.0259(9) Uani 1 1 d . . . . .
C49 C 0.4240(3) 0.3153(3) 0.6817(2) 0.0301(10) Uani 1 1 d . . . . .
H49 H 0.3891 0.2887 0.6585 0.036 Uiso 1 1 calc R . . . .
C60 C 0.1698(3) 0.0935(3) 0.7607(2) 0.0305(10) Uani 1 1 d . . . . .
C73 C 0.4499(3) 0.2563(3) 0.9395(2) 0.0291(10) Uani 1 1 d . . . . .
H73 H 0.3830 0.2553 0.9509 0.035 Uiso 1 1 calc R . . . .
C51 C 0.6901(3) 0.1985(3) 0.6545(2) 0.0312(10) Uani 1 1 d . . . . .
C2 C 1.2774(3) 0.2990(3) 0.3466(2) 0.0337(11) Uani 1 1 d . . . . .
C31 C 1.1941(3) 0.2421(3) 0.0635(2) 0.0261(9) Uani 1 1 d . . . . .
H31 H 1.1335 0.2449 0.0521 0.031 Uiso 1 1 calc R . . . .
O2W O 1.3675(3) -0.0081(3) 0.4446(2) 0.0817(16) Uani 1 1 d . . . . .
H2WA H 1.3864 -0.0631 0.4642 0.123 Uiso 1 1 d GR . . . .
H2WB H 1.4183 0.0302 0.4427 0.123 Uiso 1 1 d GR . . . .
O6W O 0.8353(4) 0.5053(3) 0.5570(2) 0.0822(16) Uani 1 1 d . . . . .
H6WA H 0.8616 0.5607 0.5379 0.123 Uiso 1 1 d GR . . . .
H6WB H 0.8858 0.4687 0.5572 0.123 Uiso 1 1 d GR . . . .
C58 C 0.1458(3) 0.0940(3) 0.6622(2) 0.0308(10) Uani 1 1 d . . . . .
C30 C 1.2381(3) 0.1563(3) 0.0781(2) 0.0264(9) Uani 1 1 d . . . . .
C48 C 0.4030(3) 0.2897(3) 0.7425(2) 0.0318(10) Uani 1 1 d . . . . .
O30 O 0.4056(3) -0.3484(3) 0.9318(3) 0.0784(16) Uani 1 1 d . . . . .
C23 C 1.0041(3) 0.7543(3) 0.0721(2) 0.0272(10) Uani 1 1 d . . . . .
C59 C 0.2083(3) 0.0912(3) 0.7033(2) 0.0296(10) Uani 1 1 d . . . . .
H59 H 0.2747 0.0879 0.6918 0.036 Uiso 1 1 calc R . . . .
C28 C 1.0643(3) 0.6796(3) 0.0642(2) 0.0280(10) Uani 1 1 d . . . . .
H28 H 1.1309 0.6857 0.0621 0.034 Uiso 1 1 calc R . . . .
C81 C 0.2761(4) -0.0975(3) 0.9437(2) 0.0328(11) Uani 1 1 d . . . . .
C24 C 0.9046(4) 0.7437(3) 0.0769(2) 0.0342(11) Uani 1 1 d . . . . .
H24 H 0.8647 0.7936 0.0818 0.041 Uiso 1 1 calc R . . . .
C10 C 1.0265(3) 0.1831(3) 0.3202(2) 0.0302(10) Uani 1 1 d . . . . .
H10 H 0.9791 0.2103 0.3434 0.036 Uiso 1 1 calc R . . . .
C80 C 0.3204(4) -0.1814(3) 0.9429(2) 0.0316(10) Uani 1 1 d . . . . .
H80 H 0.3842 -0.1885 0.9488 0.038 Uiso 1 1 calc R . . . .
C50 C 0.6892(4) 0.2431(3) 0.5906(2) 0.0358(11) Uani 1 1 d . . . . .
C79 C 0.2671(3) -0.2562(3) 0.9331(2) 0.0322(11) Uani 1 1 d . . . . .
C57 C 0.1833(4) 0.0868(3) 0.5996(2) 0.0333(11) Uani 1 1 d . . . . .
C9 C 1.0854(4) 0.1154(3) 0.3468(2) 0.0348(11) Uani 1 1 d . . . . .
C11 C 1.0391(3) 0.2092(3) 0.2595(2) 0.0300(10) Uani 1 1 d . . . . .
C3 C 1.2352(3) 0.3797(3) 0.3196(2) 0.0308(10) Uani 1 1 d . . . . .
H3 H 1.1850 0.4067 0.3410 0.037 Uiso 1 1 calc R . . . .
C65 C 0.3633(3) -0.1457(3) 0.6629(2) 0.0320(10) Uani 1 1 d . . . . .
C37 C 0.9517(3) 0.6458(3) 0.3384(2) 0.0337(11) Uani 1 1 d . . . . .
O23 O 0.4958(3) -0.1303(4) 0.5834(2) 0.0816(17) Uani 1 1 d . . . . .
C1 C 1.2414(4) 0.2534(4) 0.4107(2) 0.0371(12) Uani 1 1 d . . . . .
C29 C 1.1858(3) 0.0683(3) 0.0777(2) 0.0315(10) Uani 1 1 d . . . . .
C56 C 0.6316(3) 0.1191(3) 0.6823(2) 0.0323(10) Uani 1 1 d . . . . .
H56 H 0.5926 0.0925 0.6612 0.039 Uiso 1 1 calc R . . . .
C15 C 0.7376(4) 0.4111(3) 0.4019(2) 0.0343(11) Uani 1 1 d . . . . .
C74 C 0.4985(4) 0.1737(3) 0.9367(2) 0.0326(11) Uani 1 1 d . . . . .
C22 C 1.0506(3) 0.8437(3) 0.0755(2) 0.0311(10) Uani 1 1 d . . . . .
C26 C 0.9242(4) 0.5833(3) 0.0650(2) 0.0332(11) Uani 1 1 d . . . . .
H26 H 0.8975 0.5261 0.0629 0.040 Uiso 1 1 calc R . . . .
C4 C 1.2684(3) 0.4187(3) 0.2612(2) 0.0325(11) Uani 1 1 d . . . . .
C41 C 1.0233(4) 0.6214(3) 0.2428(2) 0.0304(10) Uani 1 1 d . . . . .
C20 C 0.8156(3) 0.4074(3) 0.2409(2) 0.0301(10) Uani 1 1 d . . . . .
C44 C 0.4982(4) 0.3814(3) 0.6551(2) 0.0351(11) Uani 1 1 d . . . . .
C35 C 1.3293(3) 0.1527(3) 0.0948(2) 0.0358(11) Uani 1 1 d . . . . .
H35 H 1.3587 0.0955 0.1045 0.043 Uiso 1 1 calc R . . . .
C16 C 0.7352(3) 0.4054(3) 0.3390(2) 0.0326(11) Uani 1 1 d . . . . .
C21 C 0.8211(3) 0.4087(3) 0.2984(2) 0.0306(10) Uani 1 1 d . . . . .
H21 H 0.8808 0.4118 0.3104 0.037 Uiso 1 1 calc R . . . .
C42 C 1.0333(4) 0.6271(3) 0.2994(2) 0.0342(11) Uani 1 1 d . . . . .
H42 H 1.0930 0.6186 0.3117 0.041 Uiso 1 1 calc R . . . .
C72 C 0.5038(3) 0.3406(3) 0.9249(2) 0.0316(10) Uani 1 1 d . . . . .
C67 C 0.3810(4) -0.1217(3) 0.7583(2) 0.0322(11) Uani 1 1 d . . . . .
C66 C 0.4224(4) -0.1271(3) 0.7018(2) 0.0344(11) Uani 1 1 d . . . . .
H66 H 0.4889 -0.1186 0.6896 0.041 Uiso 1 1 calc R . . . .
C8 C 1.0764(4) 0.0898(4) 0.4131(2) 0.0409(13) Uani 1 1 d . . . . .
C55 C 0.6321(3) 0.0806(3) 0.7412(2) 0.0340(11) Uani 1 1 d . . . . .
C43 C 0.5265(4) 0.4071(4) 0.5891(2) 0.0406(13) Uani 1 1 d . . . . .
C78 C 0.3166(4) -0.3468(3) 0.9321(2) 0.0368(11) Uani 1 1 d . . . . .
C33 C 1.3324(4) 0.3214(4) 0.0825(2) 0.0378(12) Uani 1 1 d . . . . .
H33 H 1.3634 0.3770 0.0837 0.045 Uiso 1 1 calc R . . . .
C40 C 0.9361(4) 0.6295(4) 0.2237(2) 0.0397(12) Uani 1 1 d . . . . .
H40 H 0.9314 0.6244 0.1853 0.048 Uiso 1 1 calc R . . . .
C34 C 1.3758(4) 0.2364(4) 0.0969(3) 0.0420(13) Uani 1 1 d . . . . .
H34 H 1.4365 0.2347 0.1080 0.050 Uiso 1 1 calc R . . . .
C84 C 0.1724(4) -0.2451(4) 0.9239(2) 0.0379(12) Uani 1 1 d . . . . .
H84 H 0.1373 -0.2949 0.9175 0.045 Uiso 1 1 calc R . . . .
C68 C 0.2824(4) -0.1311(4) 0.7773(2) 0.0409(13) Uani 1 1 d . . . . .
H68 H 0.2557 -0.1262 0.8157 0.049 Uiso 1 1 calc R . . . .
C82 C 0.1825(4) -0.0839(4) 0.9348(2) 0.0411(13) Uani 1 1 d . . . . .
H82 H 0.1542 -0.0263 0.9356 0.049 Uiso 1 1 calc R . . . .
C25 C 0.8653(4) 0.6584(4) 0.0742(2) 0.0384(12) Uani 1 1 d . . . . .
H25 H 0.7985 0.6507 0.0785 0.046 Uiso 1 1 calc R . . . .
C36 C 0.9637(4) 0.6567(4) 0.3989(2) 0.0427(13) Uani 1 1 d . . . . .
C71 C 0.4518(4) 0.4292(3) 0.9267(2) 0.0371(12) Uani 1 1 d . . . . .
C64 C 0.4095(4) -0.1565(4) 0.6021(2) 0.0413(13) Uani 1 1 d . . . . .
C77 C 0.6036(4) 0.3413(4) 0.9083(3) 0.0431(13) Uani 1 1 d . . . . .
H77 H 0.6393 0.3977 0.8990 0.052 Uiso 1 1 calc R . . . .
O6 O 1.0395(3) 0.6319(5) 0.4179(2) 0.0895(19) Uani 1 1 d . . . . .
C70 C 0.2636(4) -0.1571(4) 0.6819(2) 0.0404(12) Uani 1 1 d . . . . .
H70 H 0.2239 -0.1708 0.6565 0.048 Uiso 1 1 calc R . . . .
C38 C 0.8635(4) 0.6552(4) 0.3191(2) 0.0408(12) Uani 1 1 d . . . . .
H38 H 0.8091 0.6683 0.3444 0.049 Uiso 1 1 calc R . . . .
C61 C 0.0713(4) 0.0971(4) 0.7790(2) 0.0483(14) Uani 1 1 d . . . . .
H61 H 0.0463 0.0975 0.8184 0.058 Uiso 1 1 calc R . . . .
C76 C 0.6502(4) 0.2577(4) 0.9055(3) 0.0513(15) Uani 1 1 d . . . . .
H76 H 0.7169 0.2580 0.8937 0.062 Uiso 1 1 calc R . . . .
C52 C 0.7468(4) 0.2360(4) 0.6868(3) 0.0523(15) Uani 1 1 d . . . . .
H52 H 0.7864 0.2886 0.6686 0.063 Uiso 1 1 calc R . . . .
C83 C 0.1304(4) -0.1587(4) 0.9243(3) 0.0449(13) Uani 1 1 d . . . . .
H83 H 0.0671 -0.1504 0.9176 0.054 Uiso 1 1 calc R . . . .
O4W O 0.9800(4) 0.3577(4) 0.4659(3) 0.0942(18) Uani 1 1 d . . . . .
H4WA H 0.9077 0.3542 0.4697 0.141 Uiso 1 1 d GR . . . .
H4WB H 0.9949 0.3750 0.4218 0.141 Uiso 1 1 d GR . . . .
C19 C 0.7280(4) 0.4041(5) 0.2219(2) 0.0483(14) Uani 1 1 d . . . . .
H19 H 0.7258 0.4033 0.1825 0.058 Uiso 1 1 calc R . . . .
O8W O 0.4578(4) 0.1455(4) 0.5317(3) 0.099(2) Uani 1 1 d . . . . .
H8WA H 0.4384 0.1080 0.5038 0.149 Uiso 1 1 d GR . . . .
H8WB H 0.3911 0.1568 0.5506 0.149 Uiso 1 1 d GR . . . .
C63 C 0.0472(4) 0.0988(4) 0.6797(3) 0.0490(14) Uani 1 1 d . . . . .
H63 H 0.0057 0.1010 0.6523 0.059 Uiso 1 1 calc R . . . .
C39 C 0.8551(4) 0.6453(4) 0.2626(3) 0.0454(14) Uani 1 1 d . . . . .
H39 H 0.7949 0.6494 0.2507 0.055 Uiso 1 1 calc R . . . .
C14 C 1.1573(5) 0.0773(4) 0.3109(3) 0.0571(17) Uani 1 1 d . . . . .
H14 H 1.1969 0.0321 0.3281 0.068 Uiso 1 1 calc R . . . .
C75 C 0.5971(4) 0.1742(4) 0.9203(3) 0.0451(14) Uani 1 1 d . . . . .
H75 H 0.6282 0.1179 0.9192 0.054 Uiso 1 1 calc R . . . .
C5 C 1.3433(4) 0.3827(5) 0.2278(2) 0.0514(15) Uani 1 1 d . . . . .
H5 H 1.3656 0.4114 0.1884 0.062 Uiso 1 1 calc R . . . .
C7 C 1.3529(4) 0.2609(5) 0.3138(3) 0.0551(16) Uani 1 1 d . . . . .
H7 H 1.3824 0.2075 0.3315 0.066 Uiso 1 1 calc R . . . .
C69 C 0.2238(4) -0.1480(4) 0.7382(3) 0.0487(14) Uani 1 1 d . . . . .
H69 H 0.1571 -0.1532 0.7501 0.058 Uiso 1 1 calc R . . . .
C17 C 0.6465(4) 0.4028(4) 0.3205(2) 0.0480(14) Uani 1 1 d . . . . .
H17 H 0.5894 0.4018 0.3474 0.058 Uiso 1 1 calc R . . . .
C45 C 0.5503(5) 0.4194(4) 0.6904(3) 0.0563(17) Uani 1 1 d . . . . .
H45 H 0.5993 0.4643 0.6730 0.068 Uiso 1 1 calc R . . . .
C54 C 0.6888(4) 0.1171(4) 0.7737(3) 0.0496(14) Uani 1 1 d . . . . .
H54 H 0.6889 0.0892 0.8133 0.060 Uiso 1 1 calc R . . . .
C12 C 1.1098(5) 0.1723(4) 0.2238(2) 0.0595(18) Uani 1 1 d . . . . .
H12 H 1.1175 0.1911 0.1827 0.071 Uiso 1 1 calc R . . . .
C47 C 0.4553(5) 0.3254(4) 0.7782(3) 0.0601(18) Uani 1 1 d . . . . .
H47 H 0.4412 0.3063 0.8193 0.072 Uiso 1 1 calc R . . . .
C53 C 0.7459(5) 0.1965(5) 0.7462(3) 0.0663(19) Uani 1 1 d . . . . .
H53 H 0.7838 0.2234 0.7678 0.080 Uiso 1 1 calc R . . . .
C62 C 0.0105(4) 0.1002(6) 0.7380(3) 0.0632(19) Uani 1 1 d . . . . .
H62 H -0.0559 0.1034 0.7497 0.076 Uiso 1 1 calc R . . . .
C18 C 0.6435(4) 0.4018(5) 0.2621(3) 0.0605(18) Uani 1 1 d . . . . .
H18 H 0.5841 0.3995 0.2496 0.073 Uiso 1 1 calc R . . . .
C6 C 1.3841(5) 0.3027(5) 0.2548(3) 0.067(2) Uani 1 1 d . . . . .
H6 H 1.4339 0.2760 0.2328 0.081 Uiso 1 1 calc R . . . .
C13 C 1.1699(6) 0.1063(6) 0.2501(3) 0.086(3) Uani 1 1 d . . . . .
H13 H 1.2189 0.0815 0.2265 0.103 Uiso 1 1 calc R . . . .
C46 C 0.5294(6) 0.3907(5) 0.7510(3) 0.078(2) Uani 1 1 d . . . . .
H46 H 0.5657 0.4156 0.7743 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd4 O11 2.328(3) . ?
Cd4 O24 2.269(3) 2_656 ?
Cd4 O20 2.232(4) . ?
Cd4 O21 2.317(4) . ?
Cd4 O7W 2.274(4) . ?
Cd4 O8W 2.317(5) . ?
Cd2 O26 2.332(3) 1_655 ?
Cd2 O5 2.266(4) 2_766 ?
Cd2 O1 2.231(4) . ?
Cd2 O3 2.305(4) . ?
Cd2 O3W 2.268(4) . ?
Cd2 O4W 2.341(5) . ?
Cd1 O26 2.320(3) 1_655 ?
Cd1 O25 2.415(4) 1_655 ?
Cd1 O4 2.229(4) . ?
Cd1 O2 2.267(4) . ?
Cd1 O1W 2.298(4) . ?
Cd1 O2W 2.217(4) . ?
Cd1 C57 2.717(5) 1_655 ?
Cd3 O11 2.318(3) . ?
Cd3 O22 2.228(4) . ?
Cd3 O12 2.405(4) . ?
Cd3 O19 2.271(4) . ?
Cd3 O5W 2.306(4) . ?
Cd3 O6W 2.213(4) . ?
Cd3 C15 2.720(5) . ?
P3 O17 1.590(3) . ?
P3 O13 1.581(3) . ?
P3 N3 1.584(4) . ?
P3 N1 1.585(4) . ?
P1 O14 1.580(3) . ?
P1 O18 1.582(3) . ?
P1 N1 1.582(4) . ?
P1 N2 1.584(4) . ?
P2 O16 1.598(3) . ?
P2 O15 1.584(3) . ?
P2 N3 1.584(4) . ?
P2 N2 1.584(4) . ?
P5 O32 1.580(3) . ?
P5 O35 1.583(3) . ?
P5 N5 1.579(4) . ?
P5 N4 1.583(4) . ?
P6 O31 1.578(3) . ?
P6 O34 1.584(3) . ?
P6 N6 1.582(4) . ?
P6 N4 1.584(4) . ?
P4 O33 1.579(3) . ?
P4 O36 1.597(3) . ?
P4 N6 1.589(4) . ?
P4 N5 1.586(4) . ?
O16 C27 1.407(5) . ?
O15 C32 1.409(5) . ?
O14 C11 1.406(6) . ?
O32 C48 1.404(6) . ?
O33 C74 1.398(6) . ?
O11 C15 1.281(6) . ?
O17 C41 1.418(5) . ?
O36 C81 1.408(6) . ?
O35 C60 1.396(5) . ?
O26 Cd2 2.332(3) 1_455 ?
O26 Cd1 2.320(3) 1_455 ?
O26 C57 1.278(6) . ?
O31 C55 1.416(6) . ?
O10 C22 1.268(6) . ?
O18 C20 1.403(5) . ?
O13 C4 1.415(6) . ?
O34 C67 1.414(6) . ?
O5 Cd2 2.266(4) 2_766 ?
O5 C36 1.275(6) . ?
O24 Cd4 2.269(3) 2_656 ?
O24 C64 1.278(6) . ?
O25 Cd1 2.415(4) 1_455 ?
O25 C57 1.253(6) . ?
O22 C43 1.250(7) . ?
O12 C15 1.258(6) . ?
O7 C29 1.268(6) . ?
O29 C78 1.265(6) . ?
O4 C8 1.261(7) . ?
O8 C29 1.264(6) . ?
O20 C50 1.243(6) . ?
O21 C43 1.264(7) . ?
O1 C1 1.248(6) . ?
O7W H7WA 0.8674 . ?
O7W H7WB 0.8661 . ?
O27 C71 1.248(6) . ?
O9 C22 1.263(6) . ?
O19 C50 1.246(6) . ?
O3 C8 1.250(7) . ?
O2 C1 1.242(6) . ?
O3W H3WA 0.8698 . ?
O3W H3WB 0.8697 . ?
O5W H5WA 0.8727 . ?
O5W H5WB 0.8720 . ?
O1W H1WA 0.8664 . ?
O1W H1WB 0.8660 . ?
O28 C71 1.273(6) . ?
C27 C28 1.383(6) . ?
C27 C26 1.373(7) . ?
C32 C31 1.376(6) . ?
C32 C33 1.377(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.374(7) . ?
C49 C44 1.391(7) . ?
C60 C59 1.370(6) . ?
C60 C61 1.382(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.389(6) . ?
C73 C72 1.395(7) . ?
C51 C50 1.500(7) . ?
C51 C56 1.396(7) . ?
C51 C52 1.373(7) . ?
C2 C3 1.392(7) . ?
C2 C1 1.507(7) . ?
C2 C7 1.386(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.395(6) . ?
O2W H2WA 0.8983 . ?
O2W H2WB 0.8965 . ?
O6W H6WA 0.8857 . ?
O6W H6WB 0.8848 . ?
C58 C59 1.397(6) . ?
C58 C57 1.498(7) . ?
C58 C63 1.382(7) . ?
C30 C29 1.482(6) . ?
C30 C35 1.396(7) . ?
C48 C47 1.378(7) . ?
O30 C78 1.247(6) . ?
C23 C28 1.400(6) . ?
C23 C24 1.389(7) . ?
C23 C22 1.482(6) . ?
C59 H59 0.9300 . ?
C28 H28 0.9300 . ?
C81 C80 1.371(6) . ?
C81 C82 1.371(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.396(7) . ?
C10 C11 1.371(6) . ?
C80 H80 0.9300 . ?
C80 C79 1.405(7) . ?
C79 C78 1.491(7) . ?
C79 C84 1.384(7) . ?
C57 Cd1 2.717(5) 1_455 ?
C9 C8 1.500(7) . ?
C9 C14 1.392(7) . ?
C11 C12 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C65 C66 1.396(7) . ?
C65 C64 1.501(7) . ?
C65 C70 1.394(7) . ?
C37 C42 1.404(7) . ?
C37 C36 1.493(7) . ?
C37 C38 1.383(7) . ?
O23 C64 1.248(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.375(7) . ?
C15 C16 1.497(7) . ?
C74 C75 1.372(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.399(7) . ?
C4 C5 1.374(8) . ?
C41 C42 1.374(7) . ?
C41 C40 1.366(7) . ?
C20 C21 1.366(7) . ?
C20 C19 1.379(7) . ?
C44 C43 1.497(7) . ?
C44 C45 1.386(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.399(7) . ?
C16 C21 1.398(6) . ?
C16 C17 1.387(7) . ?
C21 H21 0.9300 . ?
C42 H42 0.9300 . ?
C72 C71 1.484(7) . ?
C72 C77 1.389(7) . ?
C67 C66 1.371(7) . ?
C67 C68 1.379(7) . ?
C66 H66 0.9300 . ?
C55 C54 1.367(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(7) . ?
C34 H34 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.390(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.387(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.400(8) . ?
C25 H25 0.9300 . ?
C36 O6 1.244(7) . ?
C77 H77 0.9300 . ?
C77 C76 1.389(8) . ?
C70 H70 0.9300 . ?
C70 C69 1.375(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(8) . ?
C76 H76 0.9300 . ?
C76 C75 1.378(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(8) . ?
C83 H83 0.9300 . ?
O4W H4WA 1.0045 . ?
O4W H4WB 0.9956 . ?
C19 H19 0.9300 . ?
C19 C18 1.379(8) . ?
O8W H8WA 1.0040 . ?
O8W H8WB 0.9951 . ?
C63 H63 0.9300 . ?
C63 C62 1.380(8) . ?
C39 H39 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.377(9) . ?
C75 H75 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.373(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(9) . ?
C69 H69 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(9) . ?
C54 H54 0.9300 . ?
C54 C53 1.385(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C47 H47 0.9300 . ?
C47 C46 1.387(9) . ?
C53 H53 0.9300 . ?
C62 H62 0.9300 . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C46 H46 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
O24 Cd4 O11 85.80(13) 2_656 . ?
O24 Cd4 O21 174.78(15) 2_656 . ?
O24 Cd4 O7W 98.56(15) 2_656 . ?
O24 Cd4 O8W 89.11(18) 2_656 . ?
O20 Cd4 O11 105.13(14) . . ?
O20 Cd4 O24 91.75(15) . 2_656 ?
O20 Cd4 O21 84.42(16) . . ?
O20 Cd4 O7W 164.50(17) . . ?
O20 Cd4 O8W 79.55(19) . . ?
O21 Cd4 O11 91.77(13) . . ?
O21 Cd4 O8W 93.67(18) . . ?
O7W Cd4 O11 87.24(15) . . ?
O7W Cd4 O21 85.92(16) . . ?
O7W Cd4 O8W 89.0(2) . . ?
O8W Cd4 O11 173.17(16) . . ?
O26 Cd2 O4W 173.65(17) 1_655 . ?
O5 Cd2 O26 86.16(13) 2_766 1_655 ?
O5 Cd2 O3 173.95(15) 2_766 . ?
O5 Cd2 O3W 99.50(15) 2_766 . ?
O5 Cd2 O4W 88.93(18) 2_766 . ?
O1 Cd2 O26 105.22(14) . 1_655 ?
O1 Cd2 O5 89.76(15) . 2_766 ?
O1 Cd2 O3 85.93(17) . . ?
O1 Cd2 O3W 164.33(17) . . ?
O1 Cd2 O4W 78.75(19) . . ?
O3 Cd2 O26 90.88(14) . 1_655 ?
O3 Cd2 O4W 94.37(19) . . ?
O3W Cd2 O26 88.10(15) . 1_655 ?
O3W Cd2 O3 85.66(17) . . ?
O3W Cd2 O4W 88.8(2) . . ?
O26 Cd1 O25 55.25(12) 1_655 1_655 ?
O26 Cd1 C57 27.99(13) 1_655 1_655 ?
O25 Cd1 C57 27.45(13) 1_655 1_655 ?
O4 Cd1 O26 95.84(14) . 1_655 ?
O4 Cd1 O25 150.66(14) . 1_655 ?
O4 Cd1 O2 89.34(16) . . ?
O4 Cd1 O1W 84.62(15) . . ?
O4 Cd1 C57 123.28(16) . 1_655 ?
O2 Cd1 O26 97.83(15) . 1_655 ?
O2 Cd1 O25 98.80(16) . 1_655 ?
O2 Cd1 O1W 167.77(17) . . ?
O2 Cd1 C57 101.80(16) . 1_655 ?
O1W Cd1 O26 93.36(15) . 1_655 ?
O1W Cd1 O25 91.61(15) . 1_655 ?
O1W Cd1 C57 90.40(16) . 1_655 ?
O2W Cd1 O26 162.20(17) . 1_655 ?
O2W Cd1 O25 106.96(18) . 1_655 ?
O2W Cd1 O4 101.9(2) . . ?
O2W Cd1 O2 83.30(17) . . ?
O2W Cd1 O1W 87.55(17) . . ?
O2W Cd1 C57 134.32(19) . 1_655 ?
O11 Cd3 O12 55.41(12) . . ?
O11 Cd3 C15 28.03(13) . . ?
O22 Cd3 O11 95.09(14) . . ?
O22 Cd3 O12 150.16(15) . . ?
O22 Cd3 O19 89.63(16) . . ?
O22 Cd3 O5W 84.90(15) . . ?
O22 Cd3 C15 122.67(16) . . ?
O12 Cd3 C15 27.55(13) . . ?
O19 Cd3 O11 97.29(15) . . ?
O19 Cd3 O12 97.91(16) . . ?
O19 Cd3 O5W 168.93(17) . . ?
O19 Cd3 C15 100.83(16) . . ?
O5W Cd3 O11 92.78(15) . . ?
O5W Cd3 O12 91.57(15) . . ?
O5W Cd3 C15 90.21(16) . . ?
O6W Cd3 O11 162.39(17) . . ?
O6W Cd3 O22 102.4(2) . . ?
O6W Cd3 O12 106.98(18) . . ?
O6W Cd3 O19 84.91(17) . . ?
O6W Cd3 O5W 86.88(18) . . ?
O6W Cd3 C15 134.38(19) . . ?
O13 P3 O17 98.42(19) . . ?
O13 P3 N3 110.1(2) . . ?
O13 P3 N1 110.11(19) . . ?
N3 P3 O17 107.16(19) . . ?
N3 P3 N1 117.5(2) . . ?
N1 P3 O17 111.8(2) . . ?
O14 P1 O18 99.40(18) . . ?
O14 P1 N1 109.41(19) . . ?
O14 P1 N2 111.46(19) . . ?
O18 P1 N2 105.14(19) . . ?
N1 P1 O18 113.4(2) . . ?
N1 P1 N2 116.6(2) . . ?
O15 P2 O16 94.30(17) . . ?
O15 P2 N3 110.65(19) . . ?
O15 P2 N2 110.33(18) . . ?
N3 P2 O16 111.30(19) . . ?
N2 P2 O16 111.4(2) . . ?
N2 P2 N3 116.7(2) . . ?
O32 P5 O35 99.49(18) . . ?
O32 P5 N4 109.23(19) . . ?
N5 P5 O32 111.7(2) . . ?
N5 P5 O35 104.90(19) . . ?
N5 P5 N4 117.2(2) . . ?
N4 P5 O35 112.9(2) . . ?
O31 P6 O34 98.3(2) . . ?
O31 P6 N6 110.6(2) . . ?
O31 P6 N4 110.01(19) . . ?
O34 P6 N4 111.5(2) . . ?
N6 P6 O34 106.9(2) . . ?
N6 P6 N4 117.8(2) . . ?
O33 P4 O36 93.97(18) . . ?
O33 P4 N6 111.3(2) . . ?
O33 P4 N5 110.65(19) . . ?
N6 P4 O36 111.55(19) . . ?
N5 P4 O36 110.9(2) . . ?
N5 P4 N6 116.3(2) . . ?
C27 O16 P2 120.7(3) . . ?
C32 O15 P2 121.7(3) . . ?
C11 O14 P1 124.5(3) . . ?
C48 O32 P5 124.6(3) . . ?
C74 O33 P4 121.7(3) . . ?
Cd3 O11 Cd4 105.21(13) . . ?
C15 O11 Cd4 132.0(3) . . ?
C15 O11 Cd3 93.7(3) . . ?
C41 O17 P3 120.1(3) . . ?
C81 O36 P4 120.2(3) . . ?
C60 O35 P5 129.9(3) . . ?
Cd1 O26 Cd2 104.85(13) 1_455 1_455 ?
C57 O26 Cd2 132.2(3) . 1_455 ?
C57 O26 Cd1 93.6(3) . 1_455 ?
C55 O31 P6 122.7(3) . . ?
C20 O18 P1 129.7(3) . . ?
C4 O13 P3 122.2(3) . . ?
C67 O34 P6 120.7(3) . . ?
C36 O5 Cd2 114.2(3) . 2_766 ?
C64 O24 Cd4 115.5(3) . 2_656 ?
C57 O25 Cd1 89.8(3) . 1_455 ?
C43 O22 Cd3 124.4(4) . . ?
C15 O12 Cd3 90.3(3) . . ?
P3 N3 P2 121.0(2) . . ?
P6 N6 P4 121.4(2) . . ?
P1 N1 P3 120.7(2) . . ?
C8 O4 Cd1 122.4(4) . . ?
C50 O20 Cd4 128.9(4) . . ?
C43 O21 Cd4 128.4(4) . . ?
C1 O1 Cd2 127.6(4) . . ?
Cd4 O7W H7WA 110.0 . . ?
Cd4 O7W H7WB 110.3 . . ?
H7WA O7W H7WB 103.6 . . ?
P5 N5 P4 121.8(2) . . ?
P5 N4 P6 120.4(2) . . ?
P2 N2 P1 121.5(2) . . ?
C50 O19 Cd3 135.4(4) . . ?
C8 O3 Cd2 130.3(4) . . ?
C1 O2 Cd1 136.5(4) . . ?
Cd2 O3W H3WA 110.7 . . ?
Cd2 O3W H3WB 109.9 . . ?
H3WA O3W H3WB 103.3 . . ?
Cd3 O5W H5WA 110.7 . . ?
Cd3 O5W H5WB 110.2 . . ?
H5WA O5W H5WB 103.3 . . ?
Cd1 O1W H1WA 110.5 . . ?
Cd1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 103.5 . . ?
C28 C27 O16 117.8(4) . . ?
C26 C27 O16 119.7(4) . . ?
C26 C27 C28 122.4(4) . . ?
C31 C32 O15 118.3(4) . . ?
C31 C32 C33 122.5(4) . . ?
C33 C32 O15 119.1(4) . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C44 119.3(5) . . ?
C44 C49 H49 120.4 . . ?
C59 C60 O35 124.4(4) . . ?
C59 C60 C61 121.7(4) . . ?
C61 C60 O35 113.9(4) . . ?
C74 C73 H73 120.8 . . ?
C74 C73 C72 118.3(4) . . ?
C72 C73 H73 120.8 . . ?
C56 C51 C50 120.3(4) . . ?
C52 C51 C50 120.7(5) . . ?
C52 C51 C56 118.9(5) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 120.4(5) . . ?
C32 C31 H31 120.8 . . ?
C32 C31 C30 118.5(4) . . ?
C30 C31 H31 120.8 . . ?
Cd1 O2W H2WA 112.3 . . ?
Cd1 O2W H2WB 111.8 . . ?
H2WA O2W H2WB 101.9 . . ?
Cd3 O6W H6WA 111.6 . . ?
Cd3 O6W H6WB 110.9 . . ?
H6WA O6W H6WB 102.5 . . ?
C59 C58 C57 121.1(4) . . ?
C63 C58 C59 120.3(5) . . ?
C63 C58 C57 118.5(4) . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 C35 120.4(4) . . ?
C35 C30 C29 120.1(4) . . ?
C49 C48 O32 118.2(4) . . ?
C49 C48 C47 121.9(5) . . ?
C47 C48 O32 119.9(5) . . ?
C28 C23 C22 117.6(4) . . ?
C24 C23 C28 120.4(4) . . ?
C24 C23 C22 122.0(4) . . ?
C60 C59 C58 118.8(4) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C27 C28 C23 118.4(4) . . ?
C27 C28 H28 120.8 . . ?
C23 C28 H28 120.8 . . ?
C80 C81 O36 117.9(5) . . ?
C80 C81 C82 122.5(5) . . ?
C82 C81 O36 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.5(4) . . ?
C81 C80 H80 120.8 . . ?
C81 C80 C79 118.5(5) . . ?
C79 C80 H80 120.8 . . ?
O20 C50 O19 124.5(5) . . ?
O20 C50 C51 117.9(4) . . ?
O19 C50 C51 117.5(5) . . ?
C80 C79 C78 117.7(4) . . ?
C84 C79 C80 120.6(4) . . ?
C84 C79 C78 121.7(4) . . ?
O26 C57 Cd1 58.5(2) . 1_455 ?
O26 C57 C58 118.8(4) . . ?
O25 C57 Cd1 62.7(3) . 1_455 ?
O25 C57 O26 120.5(4) . . ?
O25 C57 C58 120.6(4) . . ?
C58 C57 Cd1 168.6(3) . 1_455 ?
C10 C9 C8 120.3(5) . . ?
C14 C9 C10 119.0(5) . . ?
C14 C9 C8 120.6(5) . . ?
C10 C11 O14 117.6(4) . . ?
C10 C11 C12 121.9(5) . . ?
C12 C11 O14 120.4(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C66 C65 C64 118.8(4) . . ?
C70 C65 C66 119.5(4) . . ?
C70 C65 C64 121.7(4) . . ?
C42 C37 C36 118.8(4) . . ?
C38 C37 C42 118.9(5) . . ?
C38 C37 C36 122.3(5) . . ?
O1 C1 C2 117.2(5) . . ?
O2 C1 O1 125.3(5) . . ?
O2 C1 C2 117.6(5) . . ?
O7 C29 C30 118.8(4) . . ?
O8 C29 O7 122.8(4) . . ?
O8 C29 C30 118.4(4) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 C51 119.3(5) . . ?
C55 C56 H56 120.4 . . ?
O11 C15 Cd3 58.3(2) . . ?
O11 C15 C16 119.2(4) . . ?
O12 C15 Cd3 62.2(3) . . ?
O12 C15 O11 119.9(5) . . ?
O12 C15 C16 120.8(4) . . ?
C16 C15 Cd3 168.4(3) . . ?
C73 C74 O33 117.8(4) . . ?
C75 C74 O33 120.7(4) . . ?
C75 C74 C73 121.4(5) . . ?
O10 C22 C23 119.5(4) . . ?
O9 C22 O10 122.8(4) . . ?
O9 C22 C23 117.7(4) . . ?
C27 C26 H26 120.9 . . ?
C27 C26 C25 118.2(4) . . ?
C25 C26 H26 120.9 . . ?
C3 C4 O13 117.8(4) . . ?
C3 C4 C5 122.8(5) . . ?
C5 C4 O13 119.2(5) . . ?
C42 C41 O17 119.3(4) . . ?
C40 C41 O17 118.2(4) . . ?
C40 C41 C42 122.5(5) . . ?
C21 C20 O18 124.3(4) . . ?
C21 C20 C19 121.7(4) . . ?
C19 C20 O18 113.9(4) . . ?
C49 C44 C43 120.7(5) . . ?
C45 C44 C49 119.6(5) . . ?
C45 C44 C43 119.6(5) . . ?
C30 C35 H35 120.5 . . ?
C30 C35 C34 119.1(4) . . ?
C34 C35 H35 120.5 . . ?
C21 C16 C15 120.6(4) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 C21 120.3(5) . . ?
C20 C21 C16 118.7(4) . . ?
C20 C21 H21 120.7 . . ?
C16 C21 H21 120.7 . . ?
C37 C42 H42 120.5 . . ?
C41 C42 C37 118.9(5) . . ?
C41 C42 H42 120.5 . . ?
C73 C72 C71 118.4(4) . . ?
C77 C72 C73 120.4(4) . . ?
C77 C72 C71 121.1(4) . . ?
C66 C67 O34 120.6(5) . . ?
C66 C67 C68 122.0(5) . . ?
C68 C67 O34 117.3(4) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.1(5) . . ?
C67 C66 H66 120.5 . . ?
O4 C8 C9 117.1(5) . . ?
O3 C8 O4 124.8(5) . . ?
O3 C8 C9 118.1(5) . . ?
C56 C55 O31 118.1(4) . . ?
C54 C55 O31 119.5(5) . . ?
C54 C55 C56 122.2(5) . . ?
O22 C43 O21 124.2(5) . . ?
O22 C43 C44 118.1(5) . . ?
O21 C43 C44 117.7(5) . . ?
O29 C78 C79 118.2(4) . . ?
O30 C78 O29 123.4(5) . . ?
O30 C78 C79 118.4(4) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(4) . . ?
C34 C33 H33 120.5 . . ?
C41 C40 H40 120.7 . . ?
C41 C40 C39 118.7(5) . . ?
C39 C40 H40 120.7 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C79 C84 H84 120.4 . . ?
C79 C84 C83 119.2(5) . . ?
C83 C84 H84 120.4 . . ?
C67 C68 H68 120.7 . . ?
C67 C68 C69 118.7(5) . . ?
C69 C68 H68 120.7 . . ?
C81 C82 H82 120.7 . . ?
C81 C82 C83 118.6(5) . . ?
C83 C82 H82 120.7 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
O5 C36 C37 117.3(5) . . ?
O6 C36 O5 122.9(5) . . ?
O6 C36 C37 119.8(5) . . ?
O27 C71 O28 122.4(5) . . ?
O27 C71 C72 119.5(4) . . ?
O28 C71 C72 118.2(5) . . ?
O24 C64 C65 117.2(5) . . ?
O23 C64 O24 123.5(5) . . ?
O23 C64 C65 119.2(5) . . ?
C72 C77 H77 120.0 . . ?
C72 C77 C76 119.9(5) . . ?
C76 C77 H77 120.0 . . ?
C65 C70 H70 119.9 . . ?
C69 C70 C65 120.1(5) . . ?
C69 C70 H70 119.9 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 118.9(5) . . ?
C62 C61 H61 120.5 . . ?
C77 C76 H76 120.1 . . ?
C75 C76 C77 119.7(5) . . ?
C75 C76 H76 120.1 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C84 C83 C82 120.6(5) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
Cd2 O4W H4WA 117.2 . . ?
Cd2 O4W H4WB 115.1 . . ?
H4WA O4W H4WB 97.0 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.3(5) . . ?
C18 C19 H19 120.4 . . ?
Cd4 O8W H8WA 117.5 . . ?
Cd4 O8W H8WB 116.6 . . ?
H8WA O8W H8WB 96.6 . . ?
C58 C63 H63 120.2 . . ?
C62 C63 C58 119.6(5) . . ?
C62 C63 H63 120.2 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C74 C75 C76 120.2(5) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.6(5) . . ?
C6 C5 H5 121.2 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.6(5) . . ?
C70 C69 H69 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.0 . . ?
C55 C54 H54 120.8 . . ?
C55 C54 C53 118.5(5) . . ?
C53 C54 H54 120.8 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C48 C47 H47 121.0 . . ?
C48 C47 C46 118.0(5) . . ?
C46 C47 H47 121.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(6) . . ?
C54 C53 H53 119.9 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(5) . . ?
C63 C62 H62 119.6 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd4 O11 C15 Cd3 -114.3(4) . . . . ?
Cd4 O11 C15 O12 -105.7(5) . . . . ?
Cd4 O11 C15 C16 78.8(6) . . . . ?
Cd4 O24 C64 C65 -149.7(4) 2_656 . . . ?
Cd4 O24 C64 O23 27.4(8) 2_656 . . . ?
Cd4 O20 C50 O19 -32.3(8) . . . . ?
Cd4 O20 C50 C51 148.2(4) . . . . ?
Cd4 O21 C43 O22 56.9(7) . . . . ?
Cd4 O21 C43 C44 -123.0(4) . . . . ?
Cd2 O26 C57 Cd1 -113.8(4) 1_455 . . 1_455 ?
Cd2 O26 C57 O25 -104.3(5) 1_455 . . . ?
Cd2 O26 C57 C58 79.1(6) 1_455 . . . ?
Cd2 O5 C36 C37 -149.1(4) 2_766 . . . ?
Cd2 O5 C36 O6 28.5(8) 2_766 . . . ?
Cd2 O1 C1 O2 -34.0(8) . . . . ?
Cd2 O1 C1 C2 146.6(4) . . . . ?
Cd2 O3 C8 O4 57.4(8) . . . . ?
Cd2 O3 C8 C9 -121.3(4) . . . . ?
Cd1 O26 C57 O25 9.4(5) 1_455 . . . ?
Cd1 O26 C57 C58 -167.2(4) 1_455 . . . ?
Cd1 O25 C57 O26 -9.0(5) 1_455 . . . ?
Cd1 O25 C57 C58 167.5(4) 1_455 . . . ?
Cd1 O4 C8 O3 -56.6(7) . . . . ?
Cd1 O4 C8 C9 122.1(4) . . . . ?
Cd1 O2 C1 O1 43.0(9) . . . . ?
Cd1 O2 C1 C2 -137.6(5) . . . . ?
Cd3 O11 C15 O12 8.7(5) . . . . ?
Cd3 O11 C15 C16 -166.9(4) . . . . ?
Cd3 O22 C43 O21 -58.3(7) . . . . ?
Cd3 O22 C43 C44 121.6(4) . . . . ?
Cd3 O12 C15 O11 -8.3(5) . . . . ?
Cd3 O12 C15 C16 167.2(4) . . . . ?
Cd3 O19 C50 O20 46.1(9) . . . . ?
Cd3 O19 C50 C51 -134.4(5) . . . . ?
Cd3 C15 C16 C21 108.1(17) . . . . ?
Cd3 C15 C16 C17 -67.8(19) . . . . ?
P3 O17 C41 C42 86.9(5) . . . . ?
P3 O17 C41 C40 -94.1(5) . . . . ?
P3 O13 C4 C3 -96.2(5) . . . . ?
P3 O13 C4 C5 88.1(5) . . . . ?
P1 O14 C11 C10 114.2(4) . . . . ?
P1 O14 C11 C12 -69.0(6) . . . . ?
P1 O18 C20 C21 34.6(7) . . . . ?
P1 O18 C20 C19 -148.7(4) . . . . ?
P2 O16 C27 C28 86.0(5) . . . . ?
P2 O16 C27 C26 -97.9(5) . . . . ?
P2 O15 C32 C31 88.5(5) . . . . ?
P2 O15 C32 C33 -94.7(5) . . . . ?
P5 O32 C48 C49 113.4(4) . . . . ?
P5 O32 C48 C47 -69.2(6) . . . . ?
P5 O35 C60 C59 34.4(7) . . . . ?
P5 O35 C60 C61 -149.2(4) . . . . ?
P6 O31 C55 C56 -96.1(5) . . . . ?
P6 O31 C55 C54 88.9(5) . . . . ?
P6 O34 C67 C66 86.3(5) . . . . ?
P6 O34 C67 C68 -95.1(5) . . . . ?
P4 O33 C74 C73 90.2(5) . . . . ?
P4 O33 C74 C75 -93.1(5) . . . . ?
P4 O36 C81 C80 88.5(5) . . . . ?
P4 O36 C81 C82 -96.1(5) . . . . ?
O16 P2 O15 C32 -163.2(3) . . . . ?
O16 P2 N3 P3 110.9(3) . . . . ?
O16 P2 N2 P1 -109.4(3) . . . . ?
O16 C27 C28 C23 172.8(4) . . . . ?
O16 C27 C26 C25 -173.9(4) . . . . ?
O15 P2 O16 C27 -170.8(3) . . . . ?
O15 P2 N3 P3 -145.6(2) . . . . ?
O15 P2 N2 P1 147.3(2) . . . . ?
O15 C32 C31 C30 177.3(4) . . . . ?
O15 C32 C33 C34 -177.2(4) . . . . ?
O14 P1 O18 C20 47.0(4) . . . . ?
O14 P1 N1 P3 148.6(2) . . . . ?
O14 P1 N2 P2 -147.8(2) . . . . ?
O14 C11 C12 C13 -176.3(6) . . . . ?
O32 P5 O35 C60 47.7(4) . . . . ?
O32 P5 N5 P4 -146.9(3) . . . . ?
O32 P5 N4 P6 147.9(3) . . . . ?
O32 C48 C47 C46 -175.7(6) . . . . ?
O33 P4 O36 C81 -168.9(4) . . . . ?
O33 P4 N6 P6 -144.4(3) . . . . ?
O33 P4 N5 P5 146.3(3) . . . . ?
O33 C74 C75 C76 -177.4(5) . . . . ?
O11 C15 C16 C21 -177.9(4) . . . . ?
O11 C15 C16 C17 6.2(7) . . . . ?
O17 P3 O13 C4 162.3(4) . . . . ?
O17 P3 N3 P2 -108.3(3) . . . . ?
O17 P3 N1 P1 104.7(3) . . . . ?
O17 C41 C42 C37 176.1(4) . . . . ?
O17 C41 C40 C39 -177.9(5) . . . . ?
O36 P4 O33 C74 -164.8(4) . . . . ?
O36 P4 N6 P6 112.1(3) . . . . ?
O36 P4 N5 P5 -110.8(3) . . . . ?
O36 C81 C80 C79 174.7(4) . . . . ?
O36 C81 C82 C83 -175.3(4) . . . . ?
O35 P5 O32 C48 -166.3(4) . . . . ?
O35 P5 N5 P4 106.3(3) . . . . ?
O35 P5 N4 P6 -102.5(3) . . . . ?
O35 C60 C59 C58 177.0(4) . . . . ?
O35 C60 C61 C62 -177.6(6) . . . . ?
O31 P6 O34 C67 -100.0(4) . . . . ?
O31 P6 N6 P4 144.5(3) . . . . ?
O31 P6 N4 P5 -146.2(3) . . . . ?
O31 C55 C54 C53 176.0(5) . . . . ?
O18 P1 O14 C11 -168.0(4) . . . . ?
O18 P1 N1 P3 -101.4(3) . . . . ?
O18 P1 N2 P2 105.4(3) . . . . ?
O18 C20 C21 C16 177.3(4) . . . . ?
O18 C20 C19 C18 -177.0(6) . . . . ?
O13 P3 O17 C41 -101.2(4) . . . . ?
O13 P3 N3 P2 145.7(3) . . . . ?
O13 P3 N1 P1 -147.0(3) . . . . ?
O13 C4 C5 C6 177.0(5) . . . . ?
O34 P6 O31 C55 161.1(4) . . . . ?
O34 P6 N6 P4 -109.6(3) . . . . ?
O34 P6 N4 P5 105.9(3) . . . . ?
O34 C67 C66 C65 176.5(4) . . . . ?
O34 C67 C68 C69 -177.5(5) . . . . ?
O12 C15 C16 C21 6.6(7) . . . . ?
O12 C15 C16 C17 -169.4(5) . . . . ?
N3 P3 O17 C41 144.6(3) . . . . ?
N3 P3 O13 C4 -85.8(4) . . . . ?
N3 P3 N1 P1 -19.9(4) . . . . ?
N3 P2 O16 C27 -56.7(4) . . . . ?
N3 P2 O15 C32 82.1(4) . . . . ?
N3 P2 N2 P1 19.9(4) . . . . ?
N6 P6 O31 C55 -87.3(4) . . . . ?
N6 P6 O34 C67 145.5(4) . . . . ?
N6 P6 N4 P5 -18.2(4) . . . . ?
N6 P4 O33 C74 80.2(4) . . . . ?
N6 P4 O36 C81 -54.1(4) . . . . ?
N6 P4 N5 P5 18.1(4) . . . . ?
N1 P3 O17 C41 14.5(4) . . . . ?
N1 P3 O13 C4 45.3(4) . . . . ?
N1 P3 N3 P2 18.6(4) . . . . ?
N1 P1 O14 C11 -49.0(4) . . . . ?
N1 P1 O18 C20 -69.1(4) . . . . ?
N1 P1 N2 P2 -21.2(4) . . . . ?
N5 P5 O32 C48 83.4(4) . . . . ?
N5 P5 O35 C60 163.3(4) . . . . ?
N5 P5 N4 P6 19.6(4) . . . . ?
N5 P4 O33 C74 -50.7(4) . . . . ?
N5 P4 O36 C81 77.2(4) . . . . ?
N5 P4 N6 P6 -16.5(4) . . . . ?
N4 P5 O32 C48 -47.8(4) . . . . ?
N4 P5 O35 C60 -67.9(4) . . . . ?
N4 P5 N5 P4 -19.8(4) . . . . ?
N4 P6 O31 C55 44.5(4) . . . . ?
N4 P6 O34 C67 15.4(4) . . . . ?
N4 P6 N6 P4 16.8(4) . . . . ?
N2 P1 O14 C11 81.5(4) . . . . ?
N2 P1 O18 C20 162.4(4) . . . . ?
N2 P1 N1 P3 21.0(4) . . . . ?
N2 P2 O16 C27 75.4(4) . . . . ?
N2 P2 O15 C32 -48.6(4) . . . . ?
N2 P2 N3 P3 -18.4(4) . . . . ?
C27 C26 C25 C24 0.6(8) . . . . ?
C32 C31 C30 C29 177.6(4) . . . . ?
C32 C31 C30 C35 -0.4(7) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C49 C48 C47 C46 1.6(10) . . . . ?
C49 C44 C43 O22 174.5(5) . . . . ?
C49 C44 C43 O21 -5.6(7) . . . . ?
C49 C44 C45 C46 1.0(10) . . . . ?
C60 C61 C62 C63 0.7(11) . . . . ?
C73 C74 C75 C76 -0.8(8) . . . . ?
C73 C72 C71 O27 -8.7(7) . . . . ?
C73 C72 C71 O28 171.8(5) . . . . ?
C73 C72 C77 C76 0.7(8) . . . . ?
C51 C56 C55 O31 -175.3(4) . . . . ?
C51 C56 C55 C54 -0.5(8) . . . . ?
C51 C52 C53 C54 1.3(11) . . . . ?
C2 C3 C4 O13 -176.7(4) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C2 C7 C6 C5 1.3(11) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C31 C30 C29 O7 -174.6(5) . . . . ?
C31 C30 C29 O8 5.5(7) . . . . ?
C31 C30 C35 C34 0.2(7) . . . . ?
C58 C63 C62 C61 0.1(11) . . . . ?
C30 C35 C34 C33 -0.1(8) . . . . ?
C48 C49 C44 C43 176.8(4) . . . . ?
C48 C49 C44 C45 0.8(7) . . . . ?
C48 C47 C46 C45 0.2(12) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C59 C60 C61 C62 -1.2(9) . . . . ?
C59 C58 C57 Cd1 109.9(17) . . . 1_455 ?
C59 C58 C57 O26 -176.9(4) . . . . ?
C59 C58 C57 O25 6.5(7) . . . . ?
C59 C58 C63 C62 -0.4(9) . . . . ?
C28 C27 C26 C25 1.9(7) . . . . ?
C28 C23 C24 C25 0.6(7) . . . . ?
C28 C23 C22 O10 158.9(4) . . . . ?
C28 C23 C22 O9 -21.5(7) . . . . ?
C81 C80 C79 C78 179.8(4) . . . . ?
C81 C80 C79 C84 0.5(7) . . . . ?
C81 C82 C83 C84 0.9(8) . . . . ?
C24 C23 C28 C27 1.9(7) . . . . ?
C24 C23 C22 O10 -21.4(7) . . . . ?
C24 C23 C22 O9 158.2(5) . . . . ?
C10 C9 C8 O4 174.5(5) . . . . ?
C10 C9 C8 O3 -6.7(7) . . . . ?
C10 C9 C14 C13 0.1(10) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
C80 C81 C82 C83 -0.1(8) . . . . ?
C80 C79 C78 O29 169.9(5) . . . . ?
C80 C79 C78 O30 -9.8(8) . . . . ?
C80 C79 C84 C83 0.3(8) . . . . ?
C50 C51 C56 C55 -178.7(4) . . . . ?
C50 C51 C52 C53 178.3(6) . . . . ?
C79 C84 C83 C82 -1.0(8) . . . . ?
C57 C58 C59 C60 -176.9(4) . . . . ?
C57 C58 C63 C62 176.5(6) . . . . ?
C9 C10 C11 O14 175.1(4) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C9 C14 C13 C12 -1.4(13) . . . . ?
C11 C10 C9 C8 176.6(4) . . . . ?
C11 C10 C9 C14 1.4(8) . . . . ?
C11 C12 C13 C14 1.2(13) . . . . ?
C3 C2 C1 O1 -1.4(7) . . . . ?
C3 C2 C1 O2 179.2(5) . . . . ?
C3 C2 C7 C6 -0.9(9) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C65 C70 C69 C68 -2.5(9) . . . . ?
C37 C38 C39 C40 -2.5(9) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C7 C6 178.9(6) . . . . ?
C29 C30 C35 C34 -177.8(5) . . . . ?
C56 C51 C50 O20 0.3(7) . . . . ?
C56 C51 C50 O19 -179.3(5) . . . . ?
C56 C51 C52 C53 -0.5(9) . . . . ?
C56 C55 C54 C53 1.3(9) . . . . ?
C15 C16 C21 C20 -177.2(4) . . . . ?
C15 C16 C17 C18 177.2(6) . . . . ?
C74 C73 C72 C71 178.7(4) . . . . ?
C74 C73 C72 C77 -0.3(7) . . . . ?
C22 C23 C28 C27 -178.4(4) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
C26 C27 C28 C23 -3.2(7) . . . . ?
C4 C5 C6 C7 -1.6(11) . . . . ?
C41 C40 C39 C38 1.7(8) . . . . ?
C20 C19 C18 C17 0.0(10) . . . . ?
C44 C49 C48 O32 175.3(4) . . . . ?
C44 C49 C48 C47 -2.1(8) . . . . ?
C44 C45 C46 C47 -1.4(12) . . . . ?
C35 C30 C29 O7 3.4(7) . . . . ?
C35 C30 C29 O8 -176.5(5) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C21 C20 C19 C18 -0.1(9) . . . . ?
C21 C16 C17 C18 1.2(9) . . . . ?
C42 C37 C36 O5 164.0(5) . . . . ?
C42 C37 C36 O6 -13.7(8) . . . . ?
C42 C37 C38 C39 0.7(8) . . . . ?
C42 C41 C40 C39 1.0(8) . . . . ?
C72 C73 C74 O33 177.0(4) . . . . ?
C72 C73 C74 C75 0.3(7) . . . . ?
C72 C77 C76 C75 -1.1(9) . . . . ?
C67 C68 C69 C70 1.3(9) . . . . ?
C66 C65 C64 O24 162.8(5) . . . . ?
C66 C65 C64 O23 -14.4(8) . . . . ?
C66 C65 C70 C69 1.5(8) . . . . ?
C66 C67 C68 C69 1.0(8) . . . . ?
C8 C9 C14 C13 -175.1(7) . . . . ?
C55 C54 C53 C52 -1.6(10) . . . . ?
C43 C44 C45 C46 -175.1(6) . . . . ?
C78 C79 C84 C83 -179.0(5) . . . . ?
C33 C32 C31 C30 0.6(7) . . . . ?
C40 C41 C42 C37 -2.8(7) . . . . ?
C84 C79 C78 O29 -10.8(8) . . . . ?
C84 C79 C78 O30 169.5(6) . . . . ?
C68 C67 C66 C65 -2.0(7) . . . . ?
C82 C81 C80 C79 -0.5(7) . . . . ?
C36 C37 C42 C41 -176.9(5) . . . . ?
C36 C37 C38 C39 179.5(5) . . . . ?
C71 C72 C77 C76 -178.3(5) . . . . ?
C64 C65 C66 C67 -176.9(5) . . . . ?
C64 C65 C70 C69 179.1(5) . . . . ?
C77 C72 C71 O27 170.2(5) . . . . ?
C77 C72 C71 O28 -9.3(8) . . . . ?
C77 C76 C75 C74 1.2(9) . . . . ?
C70 C65 C66 C67 0.8(7) . . . . ?
C70 C65 C64 O24 -14.8(8) . . . . ?
C70 C65 C64 O23 168.0(6) . . . . ?
C38 C37 C42 C41 1.9(7) . . . . ?
C38 C37 C36 O5 -14.7(8) . . . . ?
C38 C37 C36 O6 167.5(6) . . . . ?
C61 C60 C59 C58 0.9(8) . . . . ?
C52 C51 C50 O20 -178.5(5) . . . . ?
C52 C51 C50 O19 1.9(8) . . . . ?
C52 C51 C56 C55 0.1(7) . . . . ?
C19 C20 C21 C16 0.8(7) . . . . ?
C63 C58 C59 C60 -0.1(7) . . . . ?
C63 C58 C57 Cd1 -66.9(19) . . . 1_455 ?
C63 C58 C57 O26 6.2(7) . . . . ?
C63 C58 C57 O25 -170.4(5) . . . . ?
C14 C9 C8 O4 -10.4(8) . . . . ?
C14 C9 C8 O3 168.4(6) . . . . ?
C7 C2 C3 C4 0.8(7) . . . . ?
C7 C2 C1 O1 178.8(6) . . . . ?
C7 C2 C1 O2 -0.6(8) . . . . ?
C17 C16 C21 C20 -1.3(7) . . . . ?
C45 C44 C43 O22 -9.5(8) . . . . ?
C45 C44 C43 O21 170.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.888
