# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_111103C
_database_code_depnum_ccdc_archive 'CCDC 1987335'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton'
;University of Western Australia
Australia
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C44 H38 P2), 2(N O3), 2(Cl), 7(H2 O)'
_chemical_formula_sum            'C88 H90 Cl2 N2 O13 P4'
_chemical_formula_weight         1578.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.7750(8)
_cell_length_b                   13.3820(4)
_cell_length_c                   18.8014(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.965(5)
_cell_angle_gamma                90
_cell_volume                     4434.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7914
_cell_measurement_theta_min      3.637
_cell_measurement_theta_max      33.063
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212226
_diffrn_orient_matrix_UB_12      0.0337212
_diffrn_orient_matrix_UB_13      -0.0111507
_diffrn_orient_matrix_UB_21      0.0341205
_diffrn_orient_matrix_UB_22      -0.0184397
_diffrn_orient_matrix_UB_23      0.0313881
_diffrn_orient_matrix_UB_31      0.0023763
_diffrn_orient_matrix_UB_32      -0.0365070
_diffrn_orient_matrix_UB_33      -0.0260956

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92239
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            78782
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         34.205
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             27142
_reflns_number_gt                14088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5735 10736 57235 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4265 10811 57235 nmt -0.9988 0.0011 -0.9525 0.0001 -0.9993 0.0003 0.0003
0.0005 0.9999
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9960° 
 around [-0.43 0.00 0.90] (reciprocal) or [0.00 0.00 1.00] (direct)
;

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27142
_refine_ls_number_parameters     536
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2277
_refine_ls_wR_factor_gt          0.2151
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.18759(5) 0.39715(7) 0.42783(5) 0.0278(2) Uani 1 1 d . . . . .
C1 C 0.0971(2) 0.4302(3) 0.42359(19) 0.0298(7) Uani 1 1 d . . . . .
H1A H 0.073782 0.483358 0.383055 0.036 Uiso 1 1 calc R U . . .
H1B H 0.063404 0.371143 0.405236 0.036 Uiso 1 1 calc R U . . .
C111 C 0.1735(3) 0.3755(3) 0.3275(2) 0.0357(9) Uani 1 1 d . . . . .
C112 C 0.1061(3) 0.3899(5) 0.2630(2) 0.0663(17) Uani 1 1 d . . . . .
H112 H 0.063815 0.413058 0.269452 0.080 Uiso 1 1 calc R U . . .
C113 C 0.0986(4) 0.3709(5) 0.1874(3) 0.082(2) Uani 1 1 d . . . . .
H113 H 0.050439 0.379703 0.142628 0.098 Uiso 1 1 calc R U . . .
C114 C 0.1564(4) 0.3408(4) 0.1758(3) 0.0580(15) Uani 1 1 d . . . . .
H114 H 0.149994 0.329586 0.123238 0.070 Uiso 1 1 calc R U . . .
C115 C 0.2249(5) 0.3260(4) 0.2394(3) 0.079(2) Uani 1 1 d . . . . .
H115 H 0.266539 0.304136 0.231199 0.095 Uiso 1 1 calc R U . . .
C116 C 0.2349(3) 0.3425(4) 0.3169(3) 0.0603(15) Uani 1 1 d . . . . .
H116 H 0.282779 0.331385 0.361573 0.072 Uiso 1 1 calc R U . . .
C121 C 0.2562(2) 0.4939(3) 0.4737(2) 0.0293(7) Uani 1 1 d . . . . .
C122 C 0.2872(2) 0.5454(3) 0.4318(2) 0.0368(9) Uani 1 1 d . . . . .
H122 H 0.269607 0.532280 0.376536 0.044 Uiso 1 1 calc R U . . .
C123 C 0.3429(2) 0.6150(3) 0.4687(2) 0.0434(10) Uani 1 1 d . . . . .
H123 H 0.363452 0.650234 0.439066 0.052 Uiso 1 1 calc R U . . .
C124 C 0.3694(3) 0.6342(3) 0.5495(2) 0.0426(10) Uani 1 1 d . . . . .
H124 H 0.408988 0.681244 0.575692 0.051 Uiso 1 1 calc R U . . .
C125 C 0.3382(2) 0.5849(3) 0.5914(2) 0.0405(10) Uani 1 1 d . . . . .
H125 H 0.355133 0.599551 0.646308 0.049 Uiso 1 1 calc R U . . .
C126 C 0.2822(2) 0.5141(3) 0.5545(2) 0.0370(9) Uani 1 1 d . . . . .
H126 H 0.261525 0.479328 0.584131 0.044 Uiso 1 1 calc R U . . .
C131 C 0.2218(2) 0.2833(3) 0.48412(19) 0.0278(7) Uani 1 1 d . . . . .
C132 C 0.2955(2) 0.2746(3) 0.5437(2) 0.0413(9) Uani 1 1 d . . . . .
H132 H 0.329297 0.329688 0.556961 0.050 Uiso 1 1 calc R U . . .
C133 C 0.3197(3) 0.1839(4) 0.5842(2) 0.0498(11) Uani 1 1 d . . . . .
H133 H 0.369804 0.177807 0.626152 0.060 Uiso 1 1 calc R U . . .
C134 C 0.2712(3) 0.1031(3) 0.5637(2) 0.0424(10) Uani 1 1 d . . . . .
H134 H 0.288331 0.041486 0.591151 0.051 Uiso 1 1 calc R U . . .
C135 C 0.1982(3) 0.1113(3) 0.5039(2) 0.0387(9) Uani 1 1 d . . . . .
H135 H 0.165009 0.055444 0.490085 0.046 Uiso 1 1 calc R U . . .
C136 C 0.1731(2) 0.2016(3) 0.4635(2) 0.0329(8) Uani 1 1 d . . . . .
H136 H 0.122692 0.207421 0.421995 0.039 Uiso 1 1 calc R U . . .
C11 C 0.10016(19) 0.4658(3) 0.50062(18) 0.0250(7) Uani 1 1 d . . . . .
C12 C 0.1060(2) 0.3996(3) 0.56006(19) 0.0278(7) Uani 1 1 d . . . . .
H12 H 0.108138 0.329771 0.552109 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1088(2) 0.4342(3) 0.6308(2) 0.0274(7) Uani 1 1 d . . . . .
H13 H 0.112766 0.387823 0.670753 0.033 Uiso 1 1 calc R U . . .
C14 C 0.10595(19) 0.5361(3) 0.64396(19) 0.0245(7) Uani 1 1 d . . . . .
C15 C 0.0993(2) 0.6027(3) 0.58436(19) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.095789 0.672378 0.591706 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0977(2) 0.5674(3) 0.5138(2) 0.0304(8) Uani 1 1 d . . . . .
H16 H 0.094893 0.613691 0.474270 0.036 Uiso 1 1 calc R U . . .
C2 C 0.10774(19) 0.5727(3) 0.72048(19) 0.0265(7) Uani 1 1 d . . . . .
H2A H 0.087386 0.519637 0.742071 0.032 Uiso 1 1 calc R U . . .
H2B H 0.073759 0.631362 0.708444 0.032 Uiso 1 1 calc R U . . .
P2 P 0.20104(5) 0.60755(7) 0.79640(5) 0.02422(18) Uani 1 1 d . . . . .
C211 C 0.1951(2) 0.6339(3) 0.8868(2) 0.0281(7) Uani 1 1 d . . . . .
C212 C 0.1259(2) 0.6481(3) 0.8870(2) 0.0357(9) Uani 1 1 d . . . . .
H212 H 0.080210 0.640800 0.838892 0.043 Uiso 1 1 calc R U . . .
C213 C 0.1232(3) 0.6730(3) 0.9569(2) 0.0411(10) Uani 1 1 d . . . . .
H213 H 0.075610 0.683756 0.956623 0.049 Uiso 1 1 calc R U . . .
C214 C 0.1890(3) 0.6823(3) 1.0267(2) 0.0363(9) Uani 1 1 d . . . . .
H214 H 0.186779 0.698439 1.074828 0.044 Uiso 1 1 calc R U . . .
C215 C 0.2576(3) 0.6684(3) 1.0274(2) 0.0396(10) Uani 1 1 d . . . . .
H215 H 0.302977 0.674373 1.075955 0.048 Uiso 1 1 calc R U . . .
C216 C 0.2613(2) 0.6457(3) 0.9572(2) 0.0336(8) Uani 1 1 d . . . . .
H216 H 0.309199 0.638158 0.957411 0.040 Uiso 1 1 calc R U . . .
C221 C 0.26687(19) 0.5090(3) 0.81149(19) 0.0263(7) Uani 1 1 d . . . . .
C222 C 0.2923(2) 0.4471(3) 0.8784(2) 0.0325(8) Uani 1 1 d . . . . .
H222 H 0.274513 0.456968 0.917055 0.039 Uiso 1 1 calc R U . . .
C223 C 0.3432(2) 0.3719(3) 0.8884(2) 0.0397(9) Uani 1 1 d . . . . .
H223 H 0.360427 0.330080 0.934051 0.048 Uiso 1 1 calc R U . . .
C224 C 0.3695(2) 0.3567(3) 0.8324(2) 0.0387(9) Uani 1 1 d . . . . .
H224 H 0.405267 0.305149 0.840213 0.046 Uiso 1 1 calc R U . . .
C225 C 0.3438(2) 0.4163(3) 0.7649(2) 0.0354(9) Uani 1 1 d . . . . .
H225 H 0.361070 0.405063 0.726022 0.042 Uiso 1 1 calc R U . . .
C226 C 0.2929(2) 0.4922(3) 0.7546(2) 0.0334(8) Uani 1 1 d . . . . .
H226 H 0.275327 0.533390 0.708438 0.040 Uiso 1 1 calc R U . . .
C231 C 0.2324(2) 0.7187(3) 0.76746(19) 0.0266(7) Uani 1 1 d . . . . .
C232 C 0.3072(2) 0.7309(3) 0.7816(2) 0.0370(9) Uani 1 1 d . . . . .
H232 H 0.342132 0.677193 0.802451 0.044 Uiso 1 1 calc R U . . .
C233 C 0.3305(3) 0.8221(3) 0.7649(2) 0.0441(10) Uani 1 1 d . . . . .
H233 H 0.381788 0.830612 0.774903 0.053 Uiso 1 1 calc R U . . .
C234 C 0.2798(3) 0.9009(3) 0.7339(2) 0.0395(9) Uani 1 1 d . . . . .
H234 H 0.296259 0.962855 0.722515 0.047 Uiso 1 1 calc R U . . .
C235 C 0.2062(2) 0.8892(3) 0.7197(2) 0.0357(8) Uani 1 1 d . . . . .
H235 H 0.171394 0.942929 0.698076 0.043 Uiso 1 1 calc R U . . .
C236 C 0.1820(2) 0.7983(3) 0.7368(2) 0.0323(8) Uani 1 1 d . . . . .
H236 H 0.130849 0.790764 0.727462 0.039 Uiso 1 1 calc R U . . .
N1 N 0.0045(2) 0.1453(3) 0.2712(3) 0.0390(13) Uani 0.6667 1 d D . P A 1
O11 O -0.00008(19) 0.2243(2) 0.3032(2) 0.0270(7) Uani 0.6667 1 d D . P A 1
O12 O -0.0176(3) 0.1376(4) 0.2024(3) 0.0645(15) Uani 0.6667 1 d D . P A 1
O13 O 0.0354(3) 0.0711(3) 0.3202(3) 0.0505(11) Uani 0.6667 1 d D . P A 1
N2 N -0.0044(3) 0.0884(6) 0.4529(4) 0.0448(11) Uiso 0.3333 1 d D . P B 2
O21 O -0.0047(5) 0.1742(5) 0.4520(5) 0.0448(11) Uiso 0.3333 1 d D . P B 2
O22 O -0.0084(5) 0.0383(5) 0.5025(4) 0.0448(11) Uiso 0.3333 1 d D . P B 2
O23 O 0.0005(6) 0.0391(5) 0.3941(4) 0.0448(11) Uiso 0.3333 1 d D . P B 2
Cl1 Cl 0.49920(18) 0.7540(3) 0.73568(16) 0.0734(8) Uani 0.5 1 d . . P . .
Cl2 Cl 0.5524(3) 0.6568(4) 0.5096(3) 0.1288(16) Uani 0.5 1 d . . P . .
O01W O 0.4597(3) 0.6737(5) 0.9688(3) 0.090(2) Uani 0.719(8) 1 d . . P C 1
O02W O 0.4716(5) 0.6039(7) 0.8489(5) 0.032(3) Uani 0.281(8) 1 d . . P C 2
O03W O 0.4642(5) 0.4093(7) 0.6293(6) 0.098(3) Uani 0.5 1 d . . P D 1
O04W O 0.4320(3) 0.4255(5) 0.3136(4) 0.0919(18) Uani 0.6667 1 d . . P E 1
O05W O 0.5614(4) 0.4306(7) 0.8779(5) 0.123(3) Uani 0.6667 1 d . U P F 1
O04' O 0.4493(7) 0.4798(10) 0.4055(9) 0.0919(18) Uani 0.3333 1 d . . P G 2
O05' O 0.5466(8) 0.4693(14) 0.9465(11) 0.123(3) Uani 0.3333 1 d . U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C121 1.789(4) . ?
P1 C111 1.801(3) . ?
P1 C131 1.803(4) . ?
P1 C1 1.809(4) . ?
C1 C11 1.500(5) . ?
C111 C112 1.348(6) . ?
C111 C116 1.388(7) . ?
C112 C113 1.383(6) . ?
C113 C114 1.320(9) . ?
C114 C115 1.355(9) . ?
C115 C116 1.397(6) . ?
C121 C122 1.382(5) . ?
C121 C126 1.391(5) . ?
C122 C123 1.367(6) . ?
C123 C124 1.389(6) . ?
C124 C125 1.370(6) . ?
C125 C126 1.381(5) . ?
C131 C132 1.382(5) . ?
C131 C136 1.391(5) . ?
C132 C133 1.397(6) . ?
C133 C134 1.378(7) . ?
C134 C135 1.373(6) . ?
C135 C136 1.394(5) . ?
C11 C16 1.387(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.385(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.390(5) . ?
C14 C2 1.505(4) . ?
C15 C16 1.394(5) . ?
C2 P2 1.808(4) . ?
P2 C221 1.783(4) . ?
P2 C231 1.789(4) . ?
P2 C211 1.791(3) . ?
C211 C212 1.382(5) . ?
C211 C216 1.385(5) . ?
C212 C213 1.380(5) . ?
C213 C214 1.373(6) . ?
C214 C215 1.364(6) . ?
C215 C216 1.388(5) . ?
C221 C222 1.396(5) . ?
C221 C226 1.400(5) . ?
C222 C223 1.374(5) . ?
C223 C224 1.385(5) . ?
C224 C225 1.385(6) . ?
C225 C226 1.380(5) . ?
C231 C232 1.388(5) . ?
C231 C236 1.393(5) . ?
C232 C233 1.390(6) . ?
C233 C234 1.389(6) . ?
C234 C235 1.363(6) . ?
C235 C236 1.398(5) . ?
N1 O12 1.168(6) . ?
N1 O11 1.239(5) . ?
N1 O13 1.302(5) . ?
N2 O21 1.148(8) . ?
N2 O22 1.180(8) . ?
N2 O23 1.327(7) . ?
N2 O22 1.858(12) 3_556 ?
O22 O22 1.095(14) 3_556 ?

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
C121 P1 C111 110.15(17) . . ?
C121 P1 C131 109.15(17) . . ?
C111 P1 C131 108.50(17) . . ?
C121 P1 C1 111.29(17) . . ?
C111 P1 C1 108.24(19) . . ?
C131 P1 C1 109.46(17) . . ?
C11 C1 P1 115.4(2) . . ?
C112 C111 C116 119.3(4) . . ?
C112 C111 P1 122.6(4) . . ?
C116 C111 P1 118.1(3) . . ?
C111 C112 C113 120.0(5) . . ?
C114 C113 C112 121.9(6) . . ?
C113 C114 C115 119.5(4) . . ?
C114 C115 C116 120.6(6) . . ?
C111 C116 C115 118.7(5) . . ?
C122 C121 C126 119.0(4) . . ?
C122 C121 P1 121.5(3) . . ?
C126 C121 P1 119.4(3) . . ?
C123 C122 C121 120.9(3) . . ?
C122 C123 C124 119.9(4) . . ?
C125 C124 C123 119.7(4) . . ?
C124 C125 C126 120.5(4) . . ?
C125 C126 C121 119.8(3) . . ?
C132 C131 C136 120.1(4) . . ?
C132 C131 P1 121.6(3) . . ?
C136 C131 P1 118.2(3) . . ?
C131 C132 C133 119.3(4) . . ?
C134 C133 C132 120.4(4) . . ?
C135 C134 C133 120.4(4) . . ?
C134 C135 C136 119.9(4) . . ?
C131 C136 C135 119.9(4) . . ?
C16 C11 C12 118.6(3) . . ?
C16 C11 C1 119.7(3) . . ?
C12 C11 C1 121.8(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C14 120.7(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C2 120.9(3) . . ?
C13 C14 C2 120.3(3) . . ?
C14 C15 C16 120.2(3) . . ?
C11 C16 C15 121.0(3) . . ?
C14 C2 P2 114.3(2) . . ?
C221 P2 C231 109.55(17) . . ?
C221 P2 C211 110.60(16) . . ?
C231 P2 C211 107.81(16) . . ?
C221 P2 C2 110.20(17) . . ?
C231 P2 C2 110.15(16) . . ?
C211 P2 C2 108.49(17) . . ?
C212 C211 C216 119.4(3) . . ?
C212 C211 P2 121.3(3) . . ?
C216 C211 P2 119.2(3) . . ?
C213 C212 C211 120.1(4) . . ?
C214 C213 C212 120.2(4) . . ?
C215 C214 C213 120.2(3) . . ?
C214 C215 C216 120.2(4) . . ?
C211 C216 C215 119.9(4) . . ?
C222 C221 C226 119.1(3) . . ?
C222 C221 P2 121.4(3) . . ?
C226 C221 P2 119.5(3) . . ?
C223 C222 C221 120.0(3) . . ?
C222 C223 C224 120.6(3) . . ?
C223 C224 C225 120.1(4) . . ?
C226 C225 C224 119.7(3) . . ?
C225 C226 C221 120.5(3) . . ?
C232 C231 C236 119.3(3) . . ?
C232 C231 P2 121.7(3) . . ?
C236 C231 P2 118.7(3) . . ?
C231 C232 C233 119.6(4) . . ?
C234 C233 C232 120.7(4) . . ?
C235 C234 C233 119.9(4) . . ?
C234 C235 C236 120.1(4) . . ?
C231 C236 C235 120.3(4) . . ?
O12 N1 O11 122.7(5) . . ?
O12 N1 O13 122.4(4) . . ?
O11 N1 O13 114.9(5) . . ?
O21 N2 O22 125.3(7) . . ?
O21 N2 O23 119.1(7) . . ?
O22 N2 O23 115.6(7) . . ?
O21 N2 O22 156.7(7) . 3_556 ?
O22 N2 O22 33.8(6) . 3_556 ?
O23 N2 O22 82.9(5) . 3_556 ?
O22 O22 N2 109.5(9) 3_556 . ?

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
C121 P1 C1 C11 -50.0(3) . . . . ?
C111 P1 C1 C11 -171.2(3) . . . . ?
C131 P1 C1 C11 70.7(3) . . . . ?
C121 P1 C111 C112 -117.8(4) . . . . ?
C131 P1 C111 C112 122.8(4) . . . . ?
C1 P1 C111 C112 4.1(4) . . . . ?
C121 P1 C111 C116 62.3(4) . . . . ?
C131 P1 C111 C116 -57.1(4) . . . . ?
C1 P1 C111 C116 -175.8(4) . . . . ?
C116 C111 C112 C113 0.6(7) . . . . ?
P1 C111 C112 C113 -179.3(4) . . . . ?
C111 C112 C113 C114 -1.6(8) . . . . ?
C112 C113 C114 C115 1.3(9) . . . . ?
C113 C114 C115 C116 -0.2(8) . . . . ?
C112 C111 C116 C115 0.5(7) . . . . ?
P1 C111 C116 C115 -179.6(4) . . . . ?
C114 C115 C116 C111 -0.7(8) . . . . ?
C111 P1 C121 C122 4.0(4) . . . . ?
C131 P1 C121 C122 123.1(3) . . . . ?
C1 P1 C121 C122 -116.0(3) . . . . ?
C111 P1 C121 C126 -172.3(3) . . . . ?
C131 P1 C121 C126 -53.3(4) . . . . ?
C1 P1 C121 C126 67.6(3) . . . . ?
C126 C121 C122 C123 0.3(6) . . . . ?
P1 C121 C122 C123 -176.1(3) . . . . ?
C121 C122 C123 C124 0.5(7) . . . . ?
C122 C123 C124 C125 -1.6(7) . . . . ?
C123 C124 C125 C126 2.0(7) . . . . ?
C124 C125 C126 C121 -1.2(7) . . . . ?
C122 C121 C126 C125 0.1(6) . . . . ?
P1 C121 C126 C125 176.5(3) . . . . ?
C121 P1 C131 C132 -10.2(4) . . . . ?
C111 P1 C131 C132 109.9(3) . . . . ?
C1 P1 C131 C132 -132.2(3) . . . . ?
C121 P1 C131 C136 172.9(3) . . . . ?
C111 P1 C131 C136 -67.0(3) . . . . ?
C1 P1 C131 C136 50.9(3) . . . . ?
C136 C131 C132 C133 -1.6(6) . . . . ?
P1 C131 C132 C133 -178.5(3) . . . . ?
C131 C132 C133 C134 1.6(6) . . . . ?
C132 C133 C134 C135 -0.8(6) . . . . ?
C133 C134 C135 C136 0.1(6) . . . . ?
C132 C131 C136 C135 1.0(5) . . . . ?
P1 C131 C136 C135 177.9(3) . . . . ?
C134 C135 C136 C131 -0.2(5) . . . . ?
P1 C1 C11 C16 99.8(4) . . . . ?
P1 C1 C11 C12 -79.7(4) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C1 C11 C12 C13 179.9(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C2 179.0(3) . . . . ?
C13 C14 C15 C16 -1.8(5) . . . . ?
C2 C14 C15 C16 -180.0(3) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C1 C11 C16 C15 179.0(3) . . . . ?
C14 C15 C16 C11 2.2(5) . . . . ?
C15 C14 C2 P2 -86.3(4) . . . . ?
C13 C14 C2 P2 95.5(4) . . . . ?
C14 C2 P2 C221 -51.5(3) . . . . ?
C14 C2 P2 C231 69.4(3) . . . . ?
C14 C2 P2 C211 -172.8(2) . . . . ?
C221 P2 C211 C212 -135.5(3) . . . . ?
C231 P2 C211 C212 104.7(3) . . . . ?
C2 P2 C211 C212 -14.6(4) . . . . ?
C221 P2 C211 C216 48.1(3) . . . . ?
C231 P2 C211 C216 -71.6(3) . . . . ?
C2 P2 C211 C216 169.1(3) . . . . ?
C216 C211 C212 C213 -0.6(6) . . . . ?
P2 C211 C212 C213 -176.9(3) . . . . ?
C211 C212 C213 C214 -0.9(6) . . . . ?
C212 C213 C214 C215 1.0(6) . . . . ?
C213 C214 C215 C216 0.5(6) . . . . ?
C212 C211 C216 C215 2.0(6) . . . . ?
P2 C211 C216 C215 178.5(3) . . . . ?
C214 C215 C216 C211 -2.0(6) . . . . ?
C231 P2 C221 C222 134.2(3) . . . . ?
C211 P2 C221 C222 15.4(4) . . . . ?
C2 P2 C221 C222 -104.5(3) . . . . ?
C231 P2 C221 C226 -46.8(3) . . . . ?
C211 P2 C221 C226 -165.5(3) . . . . ?
C2 P2 C221 C226 74.5(3) . . . . ?
C226 C221 C222 C223 1.0(6) . . . . ?
P2 C221 C222 C223 -179.9(3) . . . . ?
C221 C222 C223 C224 -0.1(6) . . . . ?
C222 C223 C224 C225 -1.0(6) . . . . ?
C223 C224 C225 C226 1.2(6) . . . . ?
C224 C225 C226 C221 -0.3(6) . . . . ?
C222 C221 C226 C225 -0.9(6) . . . . ?
P2 C221 C226 C225 -179.9(3) . . . . ?
C221 P2 C231 C232 -19.2(3) . . . . ?
C211 P2 C231 C232 101.2(3) . . . . ?
C2 P2 C231 C232 -140.6(3) . . . . ?
C221 P2 C231 C236 166.8(2) . . . . ?
C211 P2 C231 C236 -72.8(3) . . . . ?
C2 P2 C231 C236 45.4(3) . . . . ?
C236 C231 C232 C233 0.0(5) . . . . ?
P2 C231 C232 C233 -173.9(3) . . . . ?
C231 C232 C233 C234 -0.4(6) . . . . ?
C232 C233 C234 C235 0.2(6) . . . . ?
C233 C234 C235 C236 0.4(5) . . . . ?
C232 C231 C236 C235 0.6(5) . . . . ?
P2 C231 C236 C235 174.8(3) . . . . ?
C234 C235 C236 C231 -0.8(5) . . . . ?
O21 N2 O22 O22 -164.9(12) . . . 3_556 ?
O23 N2 O22 O22 15.5(13) . . . 3_556 ?
O21 N2 O22 N2 -164.9(13) . . . 3_556 ?
O23 N2 O22 N2 15.5(13) . . . 3_556 ?
O22 N2 O22 N2 0.001(5) 3_556 . . 3_556 ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 2005787'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;

#==============================================================================


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H38 P2, 2CL, 2(H2 O)'
_chemical_formula_sum            'C44 H42 Cl2 O2 P2'
_chemical_formula_weight         735.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6826(4)
_cell_length_b                   9.7442(4)
_cell_length_c                   9.9845(4)
_cell_angle_alpha                100.565(3)
_cell_angle_beta                 93.855(3)
_cell_angle_gamma                92.435(3)
_cell_volume                     922.52(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6077
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      32.4

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.301
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            12169
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         32.475
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6035
_reflns_number_gt                4431
_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       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0615P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6035
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.57235(4) -0.02645(4) 0.74933(3) 0.01871(9) Uani 1 1 d . . . . .
O1 O 0.36591(15) 0.12574(15) 0.57036(12) 0.0411(4) Uani 1 1 d . . . . .
H1W H 0.420730 0.084700 0.618280 0.062 Uiso 1 1 d . U . . .
H2W H 0.381480 0.099620 0.487040 0.062 Uiso 1 1 d . U . . .
P1 P 0.15858(3) 0.39591(3) 0.23800(3) 0.01103(8) Uani 1 1 d . . . . .
C1 C 0.25467(14) 0.33091(14) 0.37346(13) 0.0133(2) Uani 1 1 d . . . . .
H1A H 0.191577 0.321906 0.445761 0.016 Uiso 1 1 calc R U . . .
H1B H 0.283384 0.236070 0.336039 0.016 Uiso 1 1 calc R U . . .
C11 C 0.00708(13) 0.28025(13) 0.18885(13) 0.0128(2) Uani 1 1 d . . . . .
C12 C -0.07583(14) 0.24669(15) 0.28908(14) 0.0163(3) Uani 1 1 d . . . . .
H12 H -0.049114 0.281318 0.382911 0.020 Uiso 1 1 calc R U . . .
C13 C -0.19706(15) 0.16295(15) 0.25192(15) 0.0195(3) Uani 1 1 d . . . . .
H13 H -0.253469 0.140613 0.320051 0.023 Uiso 1 1 calc R U . . .
C14 C -0.23547(15) 0.11190(15) 0.11415(16) 0.0201(3) Uani 1 1 d . . . . .
H14 H -0.319247 0.056127 0.088467 0.024 Uiso 1 1 calc R U . . .
C15 C -0.15238(15) 0.14188(15) 0.01439(15) 0.0194(3) Uani 1 1 d . . . . .
H15 H -0.178259 0.104729 -0.079118 0.023 Uiso 1 1 calc R U . . .
C16 C -0.03081(14) 0.22645(14) 0.05077(14) 0.0159(3) Uani 1 1 d . . . . .
H16 H 0.025881 0.247402 -0.017696 0.019 Uiso 1 1 calc R U . . .
C21 C 0.10661(14) 0.57135(14) 0.29349(13) 0.0135(2) Uani 1 1 d . . . . .
C22 C -0.03414(14) 0.59839(15) 0.29049(14) 0.0154(3) Uani 1 1 d . . . . .
H22 H -0.102385 0.523398 0.265666 0.018 Uiso 1 1 calc R U . . .
C23 C -0.07441(16) 0.73589(16) 0.32406(15) 0.0203(3) Uani 1 1 d . . . . .
H23 H -0.169930 0.754653 0.322547 0.024 Uiso 1 1 calc R U . . .
C24 C 0.02563(18) 0.84411(16) 0.35939(15) 0.0226(3) Uani 1 1 d . . . . .
H24 H -0.001822 0.937549 0.381074 0.027 Uiso 1 1 calc R U . . .
C25 C 0.16552(17) 0.81868(15) 0.36374(15) 0.0210(3) Uani 1 1 d . . . . .
H25 H 0.233046 0.894174 0.389823 0.025 Uiso 1 1 calc R U . . .
C26 C 0.20696(15) 0.68212(15) 0.32979(14) 0.0171(3) Uani 1 1 d . . . . .
H26 H 0.302710 0.664346 0.331272 0.021 Uiso 1 1 calc R U . . .
C31 C 0.25997(13) 0.39433(13) 0.09441(13) 0.0121(2) Uani 1 1 d . . . . .
C32 C 0.33035(14) 0.27433(14) 0.04567(14) 0.0158(3) Uani 1 1 d . . . . .
H32 H 0.329813 0.197965 0.092709 0.019 Uiso 1 1 calc R U . . .
C33 C 0.40065(15) 0.26811(15) -0.07167(14) 0.0177(3) Uani 1 1 d . . . . .
H33 H 0.448442 0.187206 -0.105154 0.021 Uiso 1 1 calc R U . . .
C34 C 0.40135(14) 0.38012(15) -0.14052(14) 0.0179(3) Uani 1 1 d . . . . .
H34 H 0.447949 0.374469 -0.221945 0.021 Uiso 1 1 calc R U . . .
C35 C 0.33413(14) 0.50037(15) -0.09066(14) 0.0167(3) Uani 1 1 d . . . . .
H35 H 0.337494 0.577620 -0.136420 0.020 Uiso 1 1 calc R U . . .
C36 C 0.26227(14) 0.50743(14) 0.02574(14) 0.0145(3) Uani 1 1 d . . . . .
H36 H 0.214774 0.588670 0.058786 0.017 Uiso 1 1 calc R U . . .
C41 C 0.38146(13) 0.41922(13) 0.43802(13) 0.0124(2) Uani 1 1 d . . . . .
C42 C 0.37198(14) 0.52685(14) 0.55000(13) 0.0148(3) Uani 1 1 d . . . . .
H42 H 0.284293 0.545527 0.584554 0.018 Uiso 1 1 calc R U . . .
C46 C 0.51098(14) 0.39323(14) 0.38866(14) 0.0144(3) Uani 1 1 d . . . . .
H46 H 0.519083 0.320362 0.312564 0.017 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
O1 H1W 0.8513 . ?
O1 H2W 0.8497 . ?
P1 C31 1.7894(14) . ?
P1 C11 1.7952(14) . ?
P1 C21 1.8017(13) . ?
P1 C1 1.8141(13) . ?
C1 C41 1.5045(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C12 1.400(2) . ?
C11 C16 1.4002(18) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.3984(19) . ?
C21 C26 1.4001(19) . ?
C22 C23 1.3989(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3946(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.4008(19) . ?
C31 C32 1.4043(18) . ?
C32 C33 1.387(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3925(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3943(19) . ?
C41 C42 1.3965(18) . ?
C42 C46 1.3866(19) 2_666 ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?

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
H1W O1 H2W 107.9 . . ?
C31 P1 C11 109.64(6) . . ?
C31 P1 C21 108.45(6) . . ?
C11 P1 C21 109.35(6) . . ?
C31 P1 C1 110.77(6) . . ?
C11 P1 C1 106.47(6) . . ?
C21 P1 C1 112.13(6) . . ?
C41 C1 P1 115.56(10) . . ?
C41 C1 H1A 108.4 . . ?
P1 C1 H1A 108.4 . . ?
C41 C1 H1B 108.4 . . ?
P1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C12 C11 C16 119.77(13) . . ?
C12 C11 P1 119.73(10) . . ?
C16 C11 P1 120.48(11) . . ?
C13 C12 C11 120.27(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.64(14) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.48(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.24(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.57(14) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C21 C26 119.88(12) . . ?
C22 C21 P1 119.92(10) . . ?
C26 C21 P1 120.03(10) . . ?
C21 C22 C23 119.98(14) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.53(14) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.08(13) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.91(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.61(13) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C36 C31 C32 120.12(13) . . ?
C36 C31 P1 120.63(10) . . ?
C32 C31 P1 119.12(10) . . ?
C33 C32 C31 119.52(13) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.18(13) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.35(13) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.05(13) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 119.75(12) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C46 C41 C42 118.84(12) . . ?
C46 C41 C1 120.52(11) . . ?
C42 C41 C1 120.63(12) . . ?
C46 C42 C41 120.79(12) 2_666 . ?
C46 C42 H42 119.6 2_666 . ?
C41 C42 H42 119.6 . . ?
C42 C46 C41 120.37(12) 2_666 . ?
C42 C46 H46 119.8 2_666 . ?
C41 C46 H46 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C1 C41 65.32(11) . . . . ?
C11 P1 C1 C41 -175.54(10) . . . . ?
C21 P1 C1 C41 -55.99(12) . . . . ?
C31 P1 C11 C12 169.51(10) . . . . ?
C21 P1 C11 C12 -71.71(12) . . . . ?
C1 P1 C11 C12 49.63(12) . . . . ?
C31 P1 C11 C16 -12.26(12) . . . . ?
C21 P1 C11 C16 106.53(11) . . . . ?
C1 P1 C11 C16 -132.13(11) . . . . ?
C16 C11 C12 C13 -1.5(2) . . . . ?
P1 C11 C12 C13 176.77(10) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C15 1.2(2) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C14 C15 C16 C11 0.3(2) . . . . ?
C12 C11 C16 C15 1.16(19) . . . . ?
P1 C11 C16 C15 -177.08(10) . . . . ?
C31 P1 C21 C22 118.32(12) . . . . ?
C11 P1 C21 C22 -1.20(13) . . . . ?
C1 P1 C21 C22 -119.04(11) . . . . ?
C31 P1 C21 C26 -56.87(12) . . . . ?
C11 P1 C21 C26 -176.39(11) . . . . ?
C1 P1 C21 C26 65.76(13) . . . . ?
C26 C21 C22 C23 -0.2(2) . . . . ?
P1 C21 C22 C23 -175.36(11) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 C25 -0.8(2) . . . . ?
C23 C24 C25 C26 1.1(2) . . . . ?
C24 C25 C26 C21 -1.0(2) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
P1 C21 C26 C25 175.69(11) . . . . ?
C11 P1 C31 C36 105.58(11) . . . . ?
C21 P1 C31 C36 -13.76(12) . . . . ?
C1 P1 C31 C36 -137.21(10) . . . . ?
C11 P1 C31 C32 -70.34(11) . . . . ?
C21 P1 C31 C32 170.33(10) . . . . ?
C1 P1 C31 C32 46.87(12) . . . . ?
C36 C31 C32 C33 -0.74(19) . . . . ?
P1 C31 C32 C33 175.19(10) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C32 C33 C34 C35 1.4(2) . . . . ?
C33 C34 C35 C36 -2.0(2) . . . . ?
C34 C35 C36 C31 1.29(19) . . . . ?
C32 C31 C36 C35 0.09(19) . . . . ?
P1 C31 C36 C35 -175.78(10) . . . . ?
P1 C1 C41 C46 -92.11(13) . . . . ?
P1 C1 C41 C42 89.12(14) . . . . ?
C46 C41 C42 C46 0.0(2) . . . 2_666 ?
C1 C41 C42 C46 178.80(12) . . . 2_666 ?
C42 C41 C46 C42 0.0(2) . . . 2_666 ?
C1 C41 C46 C42 -178.80(12) . . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1W Cl1 0.85 2.33 3.1830(12) 179.5 . yes
O1 H2W Cl1 0.85 2.41 3.2642(13) 179.5 2_656 yes

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_230708A
_database_code_depnum_ccdc_archive 'CCDC 2005789'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_230708A             
;
PROBLEM: Check Calcd Residual Density  0.75A From    O07W   6.52 eA-3  
RESPONSE: This could be caused by unaccounted for twinning. Unwarping
          of the reciprocal space from the experimental frames indicate
          the presence of reflections which could not be indexed with
          reasonable unit cell.
;

# End Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C28 H19 O16 S4), 2(C28 H33 Gd O23 S4), 8(C44 H38 P2), 2Cl, 57(H2 O)'
_chemical_formula_sum            'C464 H522 Cl2 Gd2 O135 P16 S16'
_chemical_formula_weight         9652.67

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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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                   15.0940(2)
_cell_length_b                   28.9153(6)
_cell_length_c                   29.5295(6)
_cell_angle_alpha                113.070(2)
_cell_angle_beta                 98.534(2)
_cell_angle_gamma                99.317(2)
_cell_volume                     11378.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33641
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      66.3

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             5044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.930
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            80358
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         66.514
_diffrn_reflns_theta_full        66.515
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             38330
_reflns_number_gt                30817
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed v. 4 (Barbour, 20020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1850P)²+13.0000P] 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         38330
_refine_ls_number_parameters     2846
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2661
_refine_ls_wR_factor_gt          0.2432
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.82134(8) 0.70468(4) 0.42520(5) 0.0313(3) Uani 1 1 d . . . . .
Gd1 Gd 0.62024(3) 0.61033(2) 0.25975(2) 0.04417(13) Uani 1 1 d D . . . .
O01W O 0.57058(9) 0.56339(4) 0.16638(5) 0.0536(11) Uani 1 1 d G . . . .
H01Y H 0.623979 0.558279 0.164166 0.080 Uiso 1 1 d G U . . .
H01Z H 0.534679 0.534998 0.161095 0.080 Uiso 1 1 d G U . . .
O02W O 0.45558(9) 0.57653(5) 0.23123(5) 0.0519(11) Uani 1 1 d G . . . .
H02Y H 0.425782 0.597076 0.225722 0.078 Uiso 1 1 d G U . . .
H02Z H 0.435551 0.568366 0.253191 0.078 Uiso 1 1 d G U . . .
O03W O 0.58845(8) 0.52081(4) 0.24052(4) 0.0545(11) Uani 1 1 d G . . . .
H03Y H 0.555957 0.496679 0.212704 0.082 Uiso 1 1 d G U . . .
H03Z H 0.601046 0.507769 0.261254 0.082 Uiso 1 1 d G U . . .
O04W O 0.71521(9) 0.59854(4) 0.32629(4) 0.0577(12) Uani 1 1 d G . . . .
H04Y H 0.741718 0.622430 0.355506 0.087 Uiso 1 1 d G U . . .
H04Z H 0.699310 0.570410 0.329126 0.087 Uiso 1 1 d G U . . .
O05W O 0.72890(10) 0.69259(4) 0.31380(5) 0.0513(11) Uani 1 1 d G . . . .
H05Y H 0.753916 0.697040 0.343417 0.077 Uiso 1 1 d G U . . .
H05Z H 0.743246 0.721179 0.311617 0.077 Uiso 1 1 d G U . . .
O06W O 0.57040(10) 0.67140(4) 0.23299(5) 0.0521(11) Uani 1 1 d G . . . .
H06Y H 0.586759 0.703487 0.240254 0.078 Uiso 1 1 d G U . . .
H06Z H 0.511971 0.661626 0.222743 0.078 Uiso 1 1 d G U . . .
O07W O 0.55612(10) 0.64407(4) 0.33116(5) 0.0985(18) Uani 1 1 d DG U . . .
H07Y H 0.498347 0.640195 0.328872 0.148 Uiso 1 1 d G U . . .
H07Z H 0.583305 0.657156 0.362313 0.148 Uiso 1 1 d G U . . .
O08W O 0.58723(15) -0.10084(6) 0.35663(8) 0.0520(11) Uani 1 1 d G . . . .
H08Y H 0.626343 -0.112619 0.340116 0.078 Uiso 1 1 d G U . . .
H08Z H 0.533863 -0.120241 0.340294 0.078 Uiso 1 1 d G U . . .
O09W O 0.40850(13) 0.83616(5) 0.30371(7) 0.0457(10) Uani 1 1 d G . . . .
H09Y H 0.363117 0.847282 0.314058 0.069 Uiso 1 1 d G U . . .
H09Z H 0.394541 0.803323 0.292149 0.069 Uiso 1 1 d G U . . .
O11W O 1.12445(9) 0.22291(5) 0.07865(6) 0.0525(11) Uani 1 1 d G . . . .
H11Y H 1.153153 0.199742 0.077938 0.079 Uiso 1 1 d G U . . .
H11Z H 1.141461 0.235361 0.058728 0.079 Uiso 1 1 d G U . . .
O12W O 0.92842(9) 0.18613(4) 0.06650(5) 0.0516(11) Uani 1 1 d G . . . .
H12Y H 0.986121 0.191559 0.068164 0.077 Uiso 1 1 d G U . . .
H12Z H 0.913969 0.215127 0.076613 0.077 Uiso 1 1 d G U . . .
O13W O 0.47250(12) 0.15761(6) 0.41804(6) 0.0697(14) Uani 1 1 d G . . . .
H13Y H 0.490010 0.155337 0.391352 0.104 Uiso 1 1 d G U . . .
H13Z H 0.488486 0.189205 0.439402 0.104 Uiso 1 1 d G U . . .
O14W O 0.72394(12) -0.06778(5) 0.25662(7) 0.0509(11) Uani 1 1 d G . . . .
H14Y H 0.726057 -0.089068 0.269819 0.076 Uiso 1 1 d G U . . .
H14Z H 0.667618 -0.069507 0.245608 0.076 Uiso 1 1 d G U . . .
O15W O 0.78071(9) 0.12571(4) 0.07899(4) 0.0459(10) Uani 1 1 d G . . . .
H15Y H 0.745289 0.145954 0.088280 0.069 Uiso 1 1 d G U . . .
H15Z H 0.828221 0.142176 0.074632 0.069 Uiso 1 1 d G U . . .
O16W O 0.50774(14) 0.17411(6) -0.22074(4) 0.0477(10) Uani 1 1 d G . . . .
H16Y H 0.467041 0.189431 -0.226764 0.072 Uiso 1 1 d G U . . .
H16Z H 0.538613 0.168773 -0.243372 0.072 Uiso 1 1 d G U . . .
O17W O 0.49515(13) -0.03820(5) 0.31809(7) 0.0618(13) Uani 1 1 d G . . . .
H17Y H 0.440770 -0.038493 0.322602 0.093 Uiso 1 1 d G U . . .
H17Z H 0.517211 -0.057361 0.330113 0.093 Uiso 1 1 d G U . . .
O18W O 1.09652(7) 0.31143(5) 0.15364(5) 0.0652(13) Uani 1 1 d G . . . .
H18Y H 1.104736 0.284390 0.130876 0.098 Uiso 1 1 d G U . . .
H18Z H 1.125764 0.337750 0.151217 0.098 Uiso 1 1 d G U . . .
O19W O 1.19535(9) 0.36198(6) 0.04304(6) 0.0635(13) Uani 1 1 d G . . . .
H19Y H 1.171390 0.356122 0.012798 0.095 Uiso 1 1 d G U . . .
H19Z H 1.253698 0.370923 0.047949 0.095 Uiso 1 1 d G U . . .
O20W O 1.19211(8) 0.39671(5) 0.14492(6) 0.0678(14) Uani 1 1 d G . . . .
H20Y H 1.248842 0.397673 0.153758 0.102 Uiso 1 1 d G U . . .
H20Z H 1.177845 0.386451 0.112998 0.102 Uiso 1 1 d G U . . .
O21W O 1.18667(10) 0.25948(6) 0.01263(6) 0.0751(16) Uani 1 1 d G . . . .
H21Y H 1.170996 0.248462 -0.019351 0.113 Uiso 1 1 d G U . . .
H21Z H 1.192003 0.292022 0.025939 0.113 Uiso 1 1 d G U . . .
O22W O 0.46096(14) 0.07558(5) -0.22148(4) 0.0621(13) Uani 1 1 d G . . . .
H22Y H 0.472183 0.107442 -0.215593 0.093 Uiso 1 1 d G U . . .
H22Z H 0.471136 0.058532 -0.250233 0.093 Uiso 1 1 d G U . . .
O23W O 0.37955(11) 0.63965(5) 0.33443(6) 0.0809(18) Uani 1 1 d G . . . .
H23Y H 0.349495 0.643313 0.309839 0.121 Uiso 1 1 d G U . . .
H23Z H 0.349805 0.612922 0.335988 0.121 Uiso 1 1 d G U . . .
O24W O 0.91320(8) 0.28619(4) 0.10040(4) 0.0621(13) Uani 1 1 d G . . . .
H24Y H 0.889242 0.297206 0.125732 0.093 Uiso 1 1 d G U . . .
H24Z H 0.971036 0.291608 0.111244 0.093 Uiso 1 1 d G U . . .
O25W O 0.44979(13) 0.05410(6) 0.39761(7) 0.0652(14) Uani 1 1 d G . . . .
H25Y H 0.403724 0.031986 0.374960 0.098 Uiso 1 1 d G U . . .
H25Z H 0.447562 0.083915 0.399362 0.098 Uiso 1 1 d G U . . .
O26W O 0.87867(11) 0.00448(5) 0.26977(6) 0.0756(17) Uani 1 1 d G . . . .
H26Y H 0.834757 -0.021085 0.263861 0.113 Uiso 1 1 d G U . . .
H26Z H 0.862064 0.032235 0.284801 0.113 Uiso 1 1 d G U . . .
O27W O 0.42426(8) 0.43182(5) 0.25507(5) 0.0852(18) Uani 1 1 d G . . . .
H27Y H 0.420958 0.417105 0.223472 0.128 Uiso 1 1 d G U . . .
H27Z H 0.471246 0.426786 0.270552 0.128 Uiso 1 1 d G U . . .
O28W O 0.56903(9) 0.36487(5) 0.38310(4) 0.112(3) Uani 1 1 d G . . . .
H28Y H 0.566255 0.374858 0.359534 0.168 Uiso 1 1 d G U . . .
H28Z H 0.560986 0.332128 0.369944 0.168 Uiso 1 1 d G U . . .
O29W O 0.64259(11) 0.55188(5) 0.45123(4) 0.153(4) Uani 1 1 d G . . . .
H29Y H 0.670147 0.535098 0.429435 0.229 Uiso 1 1 d G U . . .
H29Z H 0.614314 0.531277 0.461393 0.229 Uiso 1 1 d G U . . .
O30W O 0.4695(11) 0.4896(7) 0.3968(7) 0.106(5) Uani 0.5 1 d . U P A 1
O31W O 0.3988(13) 0.5671(9) 0.4504(8) 0.130(6) Uani 0.5 1 d . U P B 1
O32W O 0.5356(6) 0.2634(4) 0.4720(3) 0.048(2) Uani 0.5 1 d . U P C 1
O33W O 0.6265(7) 0.6404(5) 0.4255(4) 0.064(3) Uani 0.5 1 d . U P D 1
O34W O 0.3714(10) 0.5150(5) 0.2661(6) 0.080(3) Uani 0.5 1 d . U P E 1
O35W O 0.5625(16) 0.4588(10) 0.4678(9) 0.145(7) Uani 0.5 1 d . U P F 1
O36W O 0.4692(13) 0.6448(8) 0.4599(8) 0.135(6) Uani 0.5 1 d . U P G 1
O37W O 0.3691(11) 0.5620(6) 0.3762(6) 0.100(4) Uani 0.5 1 d . U P H 1
O38W O 0.6146(11) 0.5148(6) 0.5270(6) 0.094(4) Uani 0.5 1 d . U P I 2
O39W O 0.5412(12) 0.4188(7) 0.4795(6) 0.103(4) Uani 0.5 1 d . U P J 2
O40W O 0.4173(10) 0.5383(5) 0.3025(6) 0.075(3) Uani 0.5 1 d . U P K 2
O41W O 0.5280(10) 0.5825(6) 0.4034(6) 0.090(4) Uani 0.5 1 d . U P L 2
O42W O 0.6227(10) 0.6888(6) 0.4329(5) 0.089(4) Uani 0.5 1 d . U P M 2
O43W O 0.4478(15) 0.2531(8) 0.4927(8) 0.127(6) Uani 0.5 1 d . U P N 2
O44W O 0.5629(12) 0.3197(7) 0.4696(7) 0.113(5) Uani 0.5 1 d . U P O 2
O1A O 0.8951(3) 0.65877(16) 0.05371(16) 0.0411(9) Uani 1 1 d . . . . .
H1A H 0.951180 0.675733 0.063049 0.062 Uiso 1 1 calc R U . . .
C11A C 0.8760(4) 0.6402(2) 0.0876(2) 0.0345(12) Uani 1 1 d . . . . .
C12A C 0.7950(4) 0.6461(2) 0.1048(2) 0.0352(12) Uani 1 1 d . . . . .
C13A C 0.7711(4) 0.6237(2) 0.1364(2) 0.0361(12) Uani 1 1 d . . . . .
H13A H 0.715586 0.626808 0.147548 0.043 Uiso 1 1 calc R U . . .
C14A C 0.8279(4) 0.5966(2) 0.1519(2) 0.0371(12) Uani 1 1 d . . . . .
C15A C 0.9102(4) 0.5926(2) 0.1365(2) 0.0351(12) Uani 1 1 d . . . . .
H15A H 0.949136 0.574726 0.147908 0.042 Uiso 1 1 calc R U . . .
C16A C 0.9362(4) 0.6145(2) 0.1045(2) 0.0328(11) Uani 1 1 d . . . . .
S1A S 0.79259(9) 0.56503(5) 0.18888(5) 0.0359(3) Uani 1 1 d . . . . .
O11A O 0.7575(3) 0.60285(16) 0.22786(15) 0.0406(9) Uani 1 1 d . . . . .
O12A O 0.7174(3) 0.52064(16) 0.15527(15) 0.0416(9) Uani 1 1 d . . . . .
O13A O 0.8719(3) 0.55182(18) 0.20933(16) 0.0459(10) Uani 1 1 d . . . . .
C1A C 0.7374(4) 0.6809(2) 0.0935(2) 0.0379(12) Uani 1 1 d . . . . .
H1AA H 0.746031 0.683200 0.061836 0.045 Uiso 1 1 calc R U . . .
H1AB H 0.671069 0.666156 0.089155 0.045 Uiso 1 1 calc R U . . .
O2A O 0.8681(3) 0.76480(16) 0.09469(15) 0.0408(9) Uani 1 1 d . . . . .
H2A H 0.926359 0.776504 0.102327 0.061 Uiso 1 1 calc R U . . .
C21A C 0.8375(4) 0.7736(2) 0.1378(2) 0.0352(12) Uani 1 1 d . . . . .
C22A C 0.8704(4) 0.8217(2) 0.1799(2) 0.0350(12) Uani 1 1 d . . . . .
C23A C 0.8338(4) 0.8305(2) 0.2224(2) 0.0342(12) Uani 1 1 d . . . . .
H23A H 0.856988 0.862444 0.251636 0.041 Uiso 1 1 calc R U . . .
C24A C 0.7640(4) 0.7930(2) 0.2221(2) 0.0341(12) Uani 1 1 d . . . . .
C25A C 0.7307(4) 0.7452(2) 0.1796(2) 0.0348(12) Uani 1 1 d . . . . .
H25A H 0.682326 0.719763 0.179727 0.042 Uiso 1 1 calc R U . . .
C26A C 0.7680(4) 0.7348(2) 0.1375(2) 0.0362(12) Uani 1 1 d . . . . .
S2A S 0.71549(10) 0.80377(5) 0.27531(5) 0.0372(3) Uani 1 1 d . . . . .
O21A O 0.6192(3) 0.77441(16) 0.25547(16) 0.0416(9) Uani 1 1 d . . . . .
O22A O 0.7685(3) 0.78496(17) 0.30709(16) 0.0443(10) Uani 1 1 d . . . . .
O23A O 0.7246(3) 0.85949(15) 0.30035(16) 0.0409(9) Uani 1 1 d . . . . .
C2A C 0.9428(4) 0.8645(2) 0.1792(2) 0.0355(12) Uani 1 1 d . . . . .
H2AA H 0.933516 0.861791 0.144239 0.043 Uiso 1 1 calc R U . . .
H2AB H 0.932790 0.898409 0.201041 0.043 Uiso 1 1 calc R U . . .
O3A O 1.0408(3) 0.79903(14) 0.11518(14) 0.0347(8) Uani 1 1 d . . . . .
H3A H 1.051760 0.769260 0.107214 0.052 Uiso 0.5 1 calc R U P P 1
C31A C 1.0852(4) 0.8303(2) 0.1635(2) 0.0334(11) Uani 1 1 d . . . . .
C32A C 1.1770(4) 0.8295(2) 0.1799(2) 0.0337(11) Uani 1 1 d . . . . .
C33A C 1.2223(4) 0.8603(2) 0.2304(2) 0.0353(12) Uani 1 1 d . . . . .
H33A H 1.283816 0.859295 0.242140 0.042 Uiso 1 1 calc R U . . .
C34A C 1.1795(4) 0.8922(2) 0.2638(2) 0.0339(11) Uani 1 1 d . . . . .
C35A C 1.0892(4) 0.8940(2) 0.2466(2) 0.0340(11) Uani 1 1 d . . . . .
H35A H 1.060105 0.916290 0.269449 0.041 Uiso 1 1 calc R U . . .
C36A C 1.0415(4) 0.8636(2) 0.1967(2) 0.0342(12) Uani 1 1 d . . . . .
S3A S 1.23887(10) 0.92820(5) 0.32765(5) 0.0373(3) Uani 1 1 d . . . . .
O31A O 1.1729(3) 0.94908(16) 0.35562(15) 0.0410(9) Uani 1 1 d . . . . .
O32A O 1.2759(3) 0.89104(18) 0.34303(16) 0.0462(10) Uani 1 1 d . . . . .
O33A O 1.3134(3) 0.96762(18) 0.32868(17) 0.0505(11) Uani 1 1 d . . . . .
C3A C 1.2238(4) 0.7930(2) 0.1455(2) 0.0347(12) Uani 1 1 d . . . . .
H3AA H 1.291133 0.808412 0.155538 0.042 Uiso 1 1 calc R U . . .
H3AB H 1.201005 0.787997 0.110305 0.042 Uiso 1 1 calc R U . . .
O4A O 1.0643(3) 0.70917(15) 0.08477(14) 0.0359(8) Uani 1 1 d . . . . .
H4A H 1.059579 0.740343 0.097614 0.054 Uiso 0.5 1 calc R U P Q 2
C41A C 1.1252(4) 0.7016(2) 0.1180(2) 0.0324(11) Uani 1 1 d . . . . .
C42A C 1.1099(4) 0.6538(2) 0.1212(2) 0.0328(11) Uani 1 1 d . . . . .
C43A C 1.1741(4) 0.6468(2) 0.1559(2) 0.0345(12) Uani 1 1 d . . . . .
H43A H 1.164880 0.614687 0.158385 0.041 Uiso 1 1 calc R U . . .
C44A C 1.2506(4) 0.6862(2) 0.1865(2) 0.0355(12) Uani 1 1 d . . . . .
C45A C 1.2663(4) 0.7326(2) 0.1818(2) 0.0353(12) Uani 1 1 d . . . . .
H45A H 1.320125 0.759098 0.202281 0.042 Uiso 1 1 calc R U . . .
C46A C 1.2053(4) 0.7405(2) 0.1480(2) 0.0324(11) Uani 1 1 d . . . . .
S4A S 1.33314(9) 0.67790(5) 0.23019(5) 0.0368(3) Uani 1 1 d . . . . .
O41A O 1.3937(3) 0.72887(16) 0.26191(17) 0.0476(10) Uani 1 1 d . . . . .
O42A O 1.2827(3) 0.6570(2) 0.25837(19) 0.0532(11) Uani 1 1 d . . . . .
O43A O 1.3826(3) 0.64213(17) 0.20009(16) 0.0454(10) Uani 1 1 d . . . . .
C4A C 1.0254(4) 0.6098(2) 0.0879(2) 0.0336(11) Uani 1 1 d . . . . .
H4AA H 1.016420 0.607615 0.053094 0.040 Uiso 1 1 calc R U . . .
H4AB H 1.038603 0.576892 0.086332 0.040 Uiso 1 1 calc R U . . .
O1B O 0.7222(3) 0.28868(16) 0.10555(17) 0.0437(9) Uani 1 1 d . . . . .
H1B H 0.701372 0.260274 0.106961 0.065 Uiso 0.5 1 calc R U P R 1
C11B C 0.6545(4) 0.3141(2) 0.1058(2) 0.0399(13) Uani 1 1 d . . . . .
C12B C 0.6791(4) 0.3685(2) 0.1335(2) 0.0418(13) Uani 1 1 d . . . . .
C13B C 0.6113(4) 0.3957(2) 0.1342(2) 0.0437(14) Uani 1 1 d . . . . .
H13B H 0.627031 0.432391 0.151958 0.052 Uiso 1 1 calc R U . . .
C14B C 0.5221(5) 0.3700(3) 0.1094(3) 0.0462(15) Uani 1 1 d . . . . .
C15B C 0.4971(4) 0.3169(3) 0.0827(2) 0.0437(14) Uani 1 1 d . . . . .
H15B H 0.434250 0.299975 0.066271 0.052 Uiso 1 1 calc R U . . .
C16B C 0.5629(4) 0.2877(2) 0.0795(2) 0.0393(13) Uani 1 1 d . . . . .
S1B S 0.43482(12) 0.40640(7) 0.11667(7) 0.0517(4) Uani 1 1 d . . . . .
O11B O 0.4835(4) 0.4608(2) 0.1426(2) 0.0728(16) Uani 1 1 d . . . . .
O12B O 0.3837(3) 0.3915(2) 0.0661(2) 0.0661(14) Uani 1 1 d . . . . .
O13B O 0.3794(3) 0.3900(2) 0.1457(2) 0.0583(12) Uani 1 1 d . . . . .
C1B C 0.7746(5) 0.3959(3) 0.1669(3) 0.0476(15) Uani 1 1 d . . . . .
H1BA H 0.790548 0.432076 0.170973 0.057 Uiso 1 1 calc R U . . .
H1BB H 0.820648 0.378045 0.151577 0.057 Uiso 1 1 calc R U . . .
O2B O 0.8637(3) 0.33156(17) 0.20318(18) 0.0492(10) Uani 1 1 d . . . . .
H2B H 0.843976 0.299796 0.196441 0.074 Uiso 1 1 calc R U . . .
C21B C 0.8140(4) 0.3601(2) 0.2328(2) 0.0449(14) Uani 1 1 d . . . . .
C22B C 0.8017(4) 0.3565(2) 0.2776(3) 0.0447(14) Uani 1 1 d . . . . .
C23B C 0.7536(5) 0.3865(2) 0.3069(3) 0.0470(15) Uani 1 1 d . . . . .
H23B H 0.744022 0.382760 0.336521 0.056 Uiso 1 1 calc R U . . .
C24B C 0.7181(5) 0.4222(3) 0.2947(3) 0.0504(16) Uani 1 1 d . . . . .
C25B C 0.7293(5) 0.4262(2) 0.2500(3) 0.0490(15) Uani 1 1 d . . . . .
H25B H 0.705178 0.450881 0.241465 0.059 Uiso 1 1 calc R U . . .
C26B C 0.7748(5) 0.3949(2) 0.2184(2) 0.0459(14) Uani 1 1 d . . . . .
S2B S 0.65799(13) 0.46099(6) 0.33460(7) 0.0543(4) Uani 1 1 d . . . . .
O21B O 0.6501(4) 0.5029(2) 0.3212(2) 0.0665(14) Uani 1 1 d . . . . .
O22B O 0.5692(4) 0.4283(2) 0.3273(2) 0.0662(14) Uani 1 1 d . . . . .
O23B O 0.7144(4) 0.4789(2) 0.3862(2) 0.0697(15) Uani 1 1 d . . . . .
C2B C 0.8419(5) 0.3180(3) 0.2931(3) 0.0486(15) Uani 1 1 d . . . . .
H2BA H 0.889277 0.306886 0.274170 0.058 Uiso 1 1 calc R U . . .
H2BB H 0.871852 0.334992 0.329693 0.058 Uiso 1 1 calc R U . . .
O3B O 0.7717(3) 0.23881(16) 0.19599(17) 0.0421(9) Uani 1 1 d . . . . .
H3B H 0.731778 0.225090 0.167957 0.09(3) Uiso 1 1 calc R . . . .
C31B C 0.7328(4) 0.2328(2) 0.2319(2) 0.0392(13) Uani 1 1 d . . . . .
C32B C 0.6595(4) 0.1899(2) 0.2212(2) 0.0397(13) Uani 1 1 d . . . . .
C33B C 0.6201(4) 0.1877(2) 0.2598(2) 0.0391(13) Uani 1 1 d . . . . .
H33B H 0.569318 0.159688 0.252289 0.047 Uiso 1 1 calc R U . . .
C34B C 0.6524(4) 0.2252(2) 0.3091(2) 0.0466(15) Uani 1 1 d D . . . .
C35B C 0.7264(5) 0.2671(2) 0.3202(3) 0.0468(15) Uani 1 1 d . . . . .
H35B H 0.749668 0.292836 0.353943 0.056 Uiso 1 1 calc R U . . .
C36B C 0.7656(4) 0.2709(2) 0.2820(2) 0.0424(14) Uani 1 1 d . . . . .
S3B S 0.60261(14) 0.22083(7) 0.35733(7) 0.0597(4) Uani 1 1 d D . . . .
O31B O 0.5298(4) 0.1735(2) 0.3349(2) 0.0511(17) Uiso 0.6667 1 d D . P S 1
O32B O 0.6802(4) 0.2130(3) 0.3906(2) 0.0587(18) Uiso 0.6667 1 d D . P S 1
O33B O 0.5787(5) 0.2681(2) 0.3833(3) 0.068(2) Uiso 0.6667 1 d D . P S 1
O34B O 0.6688(8) 0.2484(5) 0.4050(3) 0.081(5) Uiso 0.3333 1 d D . P S 2
O35B O 0.5260(7) 0.2494(5) 0.3571(5) 0.067(4) Uiso 0.3333 1 d D . P S 2
O36B O 0.5621(10) 0.1672(3) 0.3435(5) 0.088(6) Uiso 0.3333 1 d D . P S 2
C3B C 0.6262(4) 0.1474(2) 0.1683(2) 0.0368(12) Uani 1 1 d . . . . .
H3BA H 0.600529 0.114465 0.169930 0.044 Uiso 1 1 calc R U . . .
H3BB H 0.679218 0.142890 0.152262 0.044 Uiso 1 1 calc R U . . .
O4B O 0.6703(3) 0.20211(15) 0.10994(16) 0.0391(9) Uani 1 1 d . . . . .
H4B H 0.680946 0.231562 0.109208 0.059 Uiso 0.5 1 calc R U P T 2
C41B C 0.5801(4) 0.1871(2) 0.1085(2) 0.0360(12) Uani 1 1 d . . . . .
C42B C 0.5114(4) 0.1984(2) 0.0796(2) 0.0337(11) Uani 1 1 d . . . . .
C43B C 0.4201(4) 0.1810(2) 0.0779(2) 0.0346(12) Uani 1 1 d . . . . .
H43B H 0.373874 0.188789 0.058366 0.042 Uiso 1 1 calc R U . . .
C44B C 0.3941(3) 0.1525(2) 0.1041(2) 0.0308(11) Uani 1 1 d . . . . .
C45B C 0.4613(4) 0.1426(2) 0.1338(2) 0.0339(11) Uani 1 1 d . . . . .
H45B H 0.443681 0.124215 0.152835 0.041 Uiso 1 1 calc R U . . .
C46B C 0.5533(4) 0.1589(2) 0.1362(2) 0.0353(12) Uani 1 1 d . . . . .
S4B S 0.27656(9) 0.12231(5) 0.09481(5) 0.0341(3) Uani 1 1 d . . . . .
O41B O 0.2220(3) 0.14842(18) 0.07291(18) 0.0484(11) Uani 1 1 d . . . . .
O42B O 0.2646(3) 0.06854(16) 0.05960(17) 0.0450(10) Uani 1 1 d . . . . .
O43B O 0.2630(3) 0.12746(19) 0.14383(17) 0.0486(10) Uani 1 1 d . . . . .
C4B C 0.5371(4) 0.2293(2) 0.0494(2) 0.0400(13) Uani 1 1 d . . . . .
H4BA H 0.589722 0.218705 0.035060 0.048 Uiso 1 1 calc R U . . .
H4BB H 0.484177 0.219983 0.020644 0.048 Uiso 1 1 calc R U . . .
P11 P 1.04969(10) 0.65229(5) 0.32797(5) 0.0344(3) Uani 1 1 d . . . . .
P12 P 1.07491(11) 0.45445(6) 0.41266(6) 0.0391(3) Uani 1 1 d . . . . .
C101 C 0.9359(4) 0.6234(2) 0.3297(2) 0.0383(12) Uani 1 1 d . . . . .
H10A H 0.911474 0.650252 0.353657 0.046 Uiso 1 1 calc R U . . .
H10B H 0.894365 0.609981 0.295679 0.046 Uiso 1 1 calc R U . . .
C102 C 0.9573(4) 0.4591(2) 0.3941(2) 0.0402(13) Uani 1 1 d . . . . .
H10C H 0.921974 0.425342 0.366535 0.048 Uiso 1 1 calc R U . . .
H10D H 0.928495 0.465212 0.423305 0.048 Uiso 1 1 calc R U . . .
C111 C 1.0400(4) 0.6958(2) 0.2983(2) 0.0353(12) Uani 1 1 d . . . . .
C112 C 0.9555(4) 0.7030(2) 0.2812(2) 0.0430(14) Uani 1 1 d . . . . .
H112 H 0.900671 0.686013 0.285903 0.052 Uiso 1 1 calc R U . . .
C113 C 0.9516(5) 0.7357(3) 0.2568(3) 0.0500(16) Uani 1 1 d . . . . .
H113 H 0.893637 0.740429 0.244273 0.060 Uiso 1 1 calc R U . . .
C114 C 1.0306(5) 0.7608(2) 0.2510(2) 0.0475(15) Uani 1 1 d . . . . .
H114 H 1.027489 0.783318 0.234779 0.057 Uiso 1 1 calc R U . . .
C115 C 1.1157(5) 0.7538(3) 0.2687(3) 0.0480(15) Uani 1 1 d . . . . .
H115 H 1.170504 0.771634 0.264695 0.058 Uiso 1 1 calc R U . . .
C116 C 1.1205(4) 0.7211(2) 0.2921(3) 0.0436(14) Uani 1 1 d . . . . .
H116 H 1.178385 0.715838 0.303902 0.052 Uiso 1 1 calc R U . . .
C121 C 1.1212(4) 0.6860(2) 0.3909(2) 0.0386(13) Uani 1 1 d . . . . .
C122 C 1.0819(5) 0.7060(2) 0.4321(2) 0.0438(14) Uani 1 1 d . . . . .
H122 H 1.016930 0.702079 0.426905 0.053 Uiso 1 1 calc R U . . .
C123 C 1.1375(5) 0.7316(2) 0.4809(2) 0.0500(16) Uani 1 1 d . . . . .
H123 H 1.110389 0.744718 0.508914 0.060 Uiso 1 1 calc R U . . .
C124 C 1.2328(5) 0.7383(3) 0.4889(3) 0.0538(18) Uani 1 1 d . . . . .
H124 H 1.270769 0.756006 0.522215 0.065 Uiso 1 1 calc R U . . .
C125 C 1.2721(5) 0.7188(3) 0.4478(3) 0.0549(18) Uani 1 1 d . . . . .
H125 H 1.337108 0.723281 0.453150 0.066 Uiso 1 1 calc R U . . .
C126 C 1.2166(4) 0.6926(2) 0.3988(2) 0.0437(14) Uani 1 1 d . . . . .
H126 H 1.243845 0.679358 0.370788 0.052 Uiso 1 1 calc R U . . .
C131 C 1.1008(4) 0.6024(2) 0.2913(2) 0.0388(13) Uani 1 1 d . . . . .
C132 C 1.1434(5) 0.5746(3) 0.3134(3) 0.0490(15) Uani 1 1 d . . . . .
H132 H 1.153012 0.584809 0.348865 0.059 Uiso 1 1 calc R U . . .
C133 C 1.1716(6) 0.5322(3) 0.2835(3) 0.0592(18) Uani 1 1 d . . . . .
H133 H 1.201419 0.513339 0.298407 0.071 Uiso 1 1 calc R U . . .
C134 C 1.1566(6) 0.5167(3) 0.2313(3) 0.0603(19) Uani 1 1 d . . . . .
H134 H 1.174524 0.486889 0.210654 0.072 Uiso 1 1 calc R U . . .
C135 C 1.1154(5) 0.5451(3) 0.2100(3) 0.0482(15) Uani 1 1 d . . . . .
H135 H 1.106799 0.535160 0.174617 0.058 Uiso 1 1 calc R U . . .
C136 C 1.0867(4) 0.5874(2) 0.2393(2) 0.0399(13) Uani 1 1 d . . . . .
H136 H 1.057474 0.606320 0.224184 0.048 Uiso 1 1 calc R U . . .
C141 C 1.0681(5) 0.4074(2) 0.4386(2) 0.0446(14) Uani 1 1 d . . . . .
C142 C 0.9847(5) 0.3838(2) 0.4429(2) 0.0468(15) Uani 1 1 d . . . . .
H142 H 0.929983 0.392931 0.432755 0.056 Uiso 1 1 calc R U . . .
C143 C 0.9802(6) 0.3465(3) 0.4621(3) 0.0512(16) Uani 1 1 d . . . . .
H143 H 0.922591 0.329137 0.463816 0.061 Uiso 1 1 calc R U . . .
C144 C 1.0622(6) 0.3354(3) 0.4785(3) 0.0534(17) Uani 1 1 d . . . . .
H144 H 1.060262 0.310628 0.492300 0.064 Uiso 1 1 calc R U . . .
C145 C 1.1442(6) 0.3590(3) 0.4754(3) 0.063(2) Uani 1 1 d . . . . .
H145 H 1.199213 0.351007 0.487096 0.076 Uiso 1 1 calc R U . . .
C146 C 1.1483(6) 0.3954(3) 0.4547(3) 0.0595(19) Uani 1 1 d . . . . .
H146 H 1.205863 0.411629 0.451860 0.071 Uiso 1 1 calc R U . . .
C151 C 1.1258(5) 0.4336(2) 0.3591(2) 0.0437(14) Uani 1 1 d . . . . .
C152 C 1.0719(5) 0.3960(3) 0.3127(3) 0.0520(16) Uani 1 1 d . . . . .
H152 H 1.008140 0.382638 0.309004 0.062 Uiso 1 1 calc R U . . .
C153 C 1.1125(6) 0.3781(3) 0.2716(3) 0.063(2) Uani 1 1 d . . . . .
H153 H 1.075902 0.353040 0.239624 0.076 Uiso 1 1 calc R U . . .
C154 C 1.2045(6) 0.3965(3) 0.2772(3) 0.062(2) Uani 1 1 d . . . . .
H154 H 1.231739 0.383832 0.249075 0.074 Uiso 1 1 calc R U . . .
C155 C 1.2584(6) 0.4334(4) 0.3234(3) 0.064(2) Uani 1 1 d . . . . .
H155 H 1.322428 0.445891 0.327065 0.077 Uiso 1 1 calc R U . . .
C156 C 1.2185(5) 0.4524(3) 0.3651(3) 0.0546(17) Uani 1 1 d . . . . .
H156 H 1.255003 0.477943 0.396877 0.066 Uiso 1 1 calc R U . . .
C161 C 1.1451(5) 0.5159(3) 0.4582(3) 0.0484(15) Uani 1 1 d . . . . .
C162 C 1.1600(5) 0.5562(3) 0.4427(3) 0.0609(19) Uani 1 1 d . . . . .
H162 H 1.132848 0.549884 0.409061 0.073 Uiso 1 1 calc R U . . .
C163 C 1.2130(6) 0.6045(3) 0.4756(4) 0.072(2) Uani 1 1 d . . . . .
H163 H 1.223249 0.631156 0.464530 0.086 Uiso 1 1 calc R U . . .
C164 C 1.2511(6) 0.6143(3) 0.5243(4) 0.070(2) Uani 1 1 d . . . . .
H164 H 1.286649 0.647994 0.547225 0.084 Uiso 1 1 calc R U . . .
C165 C 1.2380(5) 0.5748(3) 0.5405(3) 0.064(2) Uani 1 1 d . . . . .
H165 H 1.266276 0.581621 0.574160 0.077 Uiso 1 1 calc R U . . .
C166 C 1.1839(5) 0.5258(3) 0.5078(3) 0.0518(16) Uani 1 1 d . . . . .
H166 H 1.173517 0.499274 0.519136 0.062 Uiso 1 1 calc R U . . .
C171 C 0.9361(4) 0.5797(2) 0.3456(2) 0.0388(13) Uani 1 1 d . . . . .
C172 C 0.9356(5) 0.5880(3) 0.3953(2) 0.0444(14) Uani 1 1 d . . . . .
H172 H 0.931592 0.620886 0.418771 0.053 Uiso 1 1 calc R U . . .
C173 C 0.9409(5) 0.5487(3) 0.4108(2) 0.0467(15) Uani 1 1 d . . . . .
H173 H 0.939432 0.554543 0.444672 0.056 Uiso 1 1 calc R U . . .
C174 C 0.9484(4) 0.5008(2) 0.3766(2) 0.0388(13) Uani 1 1 d . . . . .
C175 C 0.9453(4) 0.4921(2) 0.3270(2) 0.0435(14) Uani 1 1 d . . . . .
H175 H 0.948280 0.458994 0.303437 0.052 Uiso 1 1 calc R U . . .
C176 C 0.9380(4) 0.5308(2) 0.3110(2) 0.0422(13) Uani 1 1 d . . . . .
H176 H 0.934337 0.523893 0.276424 0.051 Uiso 1 1 calc R U . . .
P21 P 0.28489(14) 0.23615(10) 0.27457(8) 0.0637(5) Uani 1 1 d . . . . .
P22 P 0.06496(12) 0.07684(6) 0.39813(6) 0.0443(4) Uani 1 1 d . . . . .
C201 C 0.3069(6) 0.1733(4) 0.2650(3) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.297672 0.152401 0.228212 0.079 Uiso 1 1 calc R U . . .
H20B H 0.372644 0.178867 0.280763 0.079 Uiso 1 1 calc R U . . .
C202 C 0.0929(6) 0.0417(3) 0.3382(3) 0.0547(18) Uani 1 1 d . . . . .
H20C H 0.128206 0.016820 0.341653 0.066 Uiso 1 1 calc R U . . .
H20D H 0.034893 0.021697 0.312154 0.066 Uiso 1 1 calc R U . . .
C211 C 0.3560(5) 0.2612(3) 0.2419(3) 0.0537(17) Uani 1 1 d . . . . .
C212 C 0.4493(6) 0.2645(3) 0.2545(3) 0.0618(19) Uani 1 1 d . . . . .
H212 H 0.472877 0.252730 0.278617 0.074 Uiso 1 1 calc R U . . .
C213 C 0.5082(6) 0.2849(3) 0.2317(3) 0.067(2) Uani 1 1 d . . . . .
H213 H 0.572614 0.287719 0.240713 0.081 Uiso 1 1 calc R U . . .
C214 C 0.4744(6) 0.3012(3) 0.1963(3) 0.066(2) Uani 1 1 d . . . . .
H214 H 0.514944 0.314502 0.180147 0.079 Uiso 1 1 calc R U . . .
C215 C 0.3803(6) 0.2982(3) 0.1841(3) 0.066(2) Uani 1 1 d . . . . .
H215 H 0.356714 0.310162 0.160187 0.079 Uiso 1 1 calc R U . . .
C216 C 0.3214(5) 0.2780(3) 0.2065(3) 0.0579(18) Uani 1 1 d . . . . .
H216 H 0.257115 0.275454 0.197839 0.069 Uiso 1 1 calc R U . . .
C221 C 0.1637(6) 0.2276(4) 0.2500(3) 0.068(2) Uani 1 1 d . . . . .
C222 C 0.1261(5) 0.2004(3) 0.1988(3) 0.063(2) Uani 1 1 d . . . . .
H222 H 0.164856 0.188021 0.176499 0.076 Uiso 1 1 calc R U . . .
C223 C 0.0318(6) 0.1910(4) 0.1795(4) 0.072(2) Uani 1 1 d . . . . .
H223 H 0.005820 0.172546 0.144119 0.086 Uiso 1 1 calc R U . . .
C224 C -0.0245(6) 0.2094(5) 0.2136(5) 0.091(4) Uani 1 1 d . . . . .
H224 H -0.089043 0.203346 0.201260 0.109 Uiso 1 1 calc R U . . .
C225 C 0.0138(7) 0.2358(5) 0.2643(5) 0.087(3) Uani 1 1 d . . . . .
H225 H -0.024788 0.247242 0.286952 0.105 Uiso 1 1 calc R U . . .
C226 C 0.1065(7) 0.2460(4) 0.2829(4) 0.082(3) Uani 1 1 d . . . . .
H226 H 0.132287 0.265667 0.318168 0.098 Uiso 1 1 calc R U . . .
C231 C 0.3152(7) 0.2797(4) 0.3392(3) 0.076(3) Uani 1 1 d . . . . .
C232 C 0.3194(8) 0.2650(6) 0.3784(4) 0.096(3) Uani 1 1 d . . . . .
H232 H 0.305084 0.229138 0.370885 0.116 Uiso 1 1 calc R U . . .
C233 C 0.3436(9) 0.3005(6) 0.4275(4) 0.110(4) Uani 1 1 d . . . . .
H233 H 0.351051 0.289519 0.453985 0.132 Uiso 1 1 calc R U . . .
C234 C 0.3567(9) 0.3509(6) 0.4384(4) 0.100(3) Uani 1 1 d . U . . .
H234 H 0.372128 0.375699 0.472778 0.120 Uiso 1 1 calc R U . . .
C235 C 0.3483(10) 0.3670(6) 0.4011(5) 0.115(4) Uani 1 1 d . U . . .
H235 H 0.357961 0.402902 0.409070 0.138 Uiso 1 1 calc R U . . .
C236 C 0.3242(10) 0.3289(5) 0.3488(4) 0.104(3) Uani 1 1 d . U . . .
H236 H 0.315090 0.339284 0.322029 0.125 Uiso 1 1 calc R U . . .
C241 C -0.0134(5) 0.0321(2) 0.4108(3) 0.0475(15) Uani 1 1 d . . . . .
C242 C -0.0562(6) -0.0184(3) 0.3750(3) 0.0588(19) Uani 1 1 d . . . . .
H242 H -0.049350 -0.029093 0.341170 0.071 Uiso 1 1 calc R U . . .
C243 C -0.1075(6) -0.0527(3) 0.3878(3) 0.064(2) Uani 1 1 d . . . . .
H243 H -0.134846 -0.087040 0.362963 0.077 Uiso 1 1 calc R U . . .
C244 C -0.1203(5) -0.0382(3) 0.4362(3) 0.0587(19) Uani 1 1 d . . . . .
H244 H -0.155515 -0.062406 0.445019 0.070 Uiso 1 1 calc R U . . .
C245 C -0.0805(5) 0.0129(3) 0.4724(3) 0.0509(16) Uani 1 1 d . . . . .
H245 H -0.090522 0.023638 0.505654 0.061 Uiso 1 1 calc R U . . .
C246 C -0.0272(4) 0.0475(2) 0.4602(3) 0.0446(14) Uani 1 1 d . . . . .
H246 H 0.000356 0.081873 0.485111 0.054 Uiso 1 1 calc R U . . .
C251 C 0.1641(4) 0.1032(2) 0.4504(2) 0.0433(14) Uani 1 1 d . . . . .
C252 C 0.2248(5) 0.0721(3) 0.4526(3) 0.0462(14) Uani 1 1 d . . . . .
H252 H 0.218912 0.039923 0.424775 0.055 Uiso 1 1 calc R U . . .
C253 C 0.2941(5) 0.0889(3) 0.4965(3) 0.0518(16) Uani 1 1 d . . . . .
H253 H 0.337039 0.068655 0.498034 0.062 Uiso 1 1 calc R U . . .
C254 C 0.3006(5) 0.1348(3) 0.5375(3) 0.0537(17) Uani 1 1 d . . . . .
H254 H 0.345175 0.144639 0.567992 0.064 Uiso 1 1 calc R U . . .
C255 C 0.2432(5) 0.1667(3) 0.5347(3) 0.0553(17) Uani 1 1 d . . . . .
H255 H 0.249989 0.199141 0.562427 0.066 Uiso 1 1 calc R U . . .
C256 C 0.1753(5) 0.1506(3) 0.4908(3) 0.0518(16) Uani 1 1 d . . . . .
H256 H 0.135825 0.172463 0.488520 0.062 Uiso 1 1 calc R U . . .
C261 C 0.0152(5) 0.1282(2) 0.3946(2) 0.0436(14) Uani 1 1 d . . . . .
C262 C 0.0722(5) 0.1708(3) 0.3940(3) 0.0519(16) Uani 1 1 d . . . . .
H262 H 0.136593 0.173340 0.397277 0.062 Uiso 1 1 calc R U . . .
C263 C 0.0348(5) 0.2096(3) 0.3887(3) 0.0520(16) Uani 1 1 d . . . . .
H263 H 0.073318 0.238525 0.387780 0.062 Uiso 1 1 calc R U . . .
C264 C -0.0597(5) 0.2060(3) 0.3846(3) 0.0486(15) Uani 1 1 d . . . . .
H264 H -0.085629 0.232512 0.380893 0.058 Uiso 1 1 calc R U . . .
C265 C -0.1153(5) 0.1638(3) 0.3858(2) 0.0475(15) Uani 1 1 d . . . . .
H265 H -0.179466 0.161551 0.383160 0.057 Uiso 1 1 calc R U . . .
C266 C -0.0783(5) 0.1249(2) 0.3910(2) 0.0431(14) Uani 1 1 d . . . . .
H266 H -0.116868 0.096040 0.391989 0.052 Uiso 1 1 calc R U . . .
C271 C 0.2483(6) 0.1414(4) 0.2858(3) 0.063(2) Uani 1 1 d . . . . .
C272 C 0.1550(6) 0.1189(3) 0.2647(3) 0.061(2) Uani 1 1 d . . . . .
H272 H 0.124422 0.125370 0.238019 0.073 Uiso 1 1 calc R U . . .
C273 C 0.1061(6) 0.0874(3) 0.2818(3) 0.0559(18) Uani 1 1 d . . . . .
H273 H 0.042050 0.072485 0.267057 0.067 Uiso 1 1 calc R U . . .
C274 C 0.1489(6) 0.0770(3) 0.3204(3) 0.0567(19) Uani 1 1 d . . . . .
C275 C 0.2417(6) 0.0996(4) 0.3419(3) 0.071(3) Uani 1 1 d . . . . .
H275 H 0.271877 0.092678 0.368270 0.085 Uiso 1 1 calc R U . . .
C276 C 0.2919(6) 0.1326(4) 0.3255(3) 0.074(3) Uani 1 1 d . . . . .
H276 H 0.355176 0.148781 0.341384 0.088 Uiso 1 1 calc R U . . .
P31 P 0.72483(9) 0.07044(5) -0.07528(5) 0.0320(3) Uani 1 1 d . . . . .
P32 P 0.21860(9) 0.01116(5) -0.11030(5) 0.0320(3) Uani 1 1 d . . . . .
C301 C 0.6752(4) 0.0434(2) -0.0359(2) 0.0334(11) Uani 1 1 d . . . . .
H30A H 0.691638 0.009957 -0.042685 0.040 Uiso 1 1 calc R U . . .
H30B H 0.704306 0.067043 0.000012 0.040 Uiso 1 1 calc R U . . .
C302 C 0.2770(4) 0.0036(2) -0.0563(2) 0.0321(11) Uani 1 1 d . . . . .
H30C H 0.262394 0.027427 -0.025197 0.039 Uiso 1 1 calc R U . . .
H30D H 0.254263 -0.032273 -0.060567 0.039 Uiso 1 1 calc R U . . .
C311 C 0.8473(4) 0.0819(2) -0.0552(2) 0.0351(12) Uani 1 1 d . . . . .
C312 C 0.8844(4) 0.0553(2) -0.0294(2) 0.0402(13) Uani 1 1 d . . . . .
H312 H 0.845289 0.029687 -0.023889 0.048 Uiso 1 1 calc R U . . .
C313 C 0.9797(4) 0.0670(3) -0.0119(2) 0.0439(14) Uani 1 1 d . . . . .
H313 H 1.005645 0.049109 0.005627 0.053 Uiso 1 1 calc R U . . .
C314 C 1.0369(4) 0.1040(3) -0.0195(2) 0.0435(14) Uani 1 1 d . . . . .
H314 H 1.101688 0.112257 -0.006326 0.052 Uiso 1 1 calc R U . . .
C315 C 1.0001(4) 0.1292(3) -0.0463(2) 0.0432(14) Uani 1 1 d . . . . .
H315 H 1.040001 0.154071 -0.052337 0.052 Uiso 1 1 calc R U . . .
C316 C 0.9062(4) 0.1183(2) -0.0644(2) 0.0353(12) Uani 1 1 d . . . . .
H316 H 0.881255 0.135495 -0.082990 0.042 Uiso 1 1 calc R U . . .
C321 C 0.6844(4) 0.0277(2) -0.1409(2) 0.0357(12) Uani 1 1 d . . . . .
C322 C 0.6458(4) -0.0245(2) -0.1563(2) 0.0423(13) Uani 1 1 d . . . . .
H322 H 0.639815 -0.037864 -0.131873 0.051 Uiso 1 1 calc R U . . .
C323 C 0.6158(5) -0.0572(3) -0.2076(2) 0.0475(15) Uani 1 1 d . . . . .
H323 H 0.589770 -0.092952 -0.218141 0.057 Uiso 1 1 calc R U . . .
C324 C 0.6234(5) -0.0383(3) -0.2436(3) 0.0505(16) Uani 1 1 d . . . . .
H324 H 0.600599 -0.060671 -0.278603 0.061 Uiso 1 1 calc R U . . .
C325 C 0.6643(5) 0.0132(3) -0.2284(3) 0.0515(16) Uani 1 1 d . . . . .
H325 H 0.671287 0.026310 -0.252894 0.062 Uiso 1 1 calc R U . . .
C326 C 0.6953(5) 0.0461(3) -0.1771(2) 0.0449(14) Uani 1 1 d . . . . .
H326 H 0.724253 0.081451 -0.166811 0.054 Uiso 1 1 calc R U . . .
C331 C 0.6972(4) 0.1313(2) -0.0650(2) 0.0335(11) Uani 1 1 d . . . . .
C332 C 0.6201(4) 0.1339(2) -0.0955(2) 0.0370(12) Uani 1 1 d . . . . .
H332 H 0.581442 0.103094 -0.122359 0.044 Uiso 1 1 calc R U . . .
C333 C 0.5996(4) 0.1810(2) -0.0867(2) 0.0414(13) Uani 1 1 d . . . . .
H333 H 0.547248 0.182801 -0.107637 0.050 Uiso 1 1 calc R U . . .
C334 C 0.6561(4) 0.2259(2) -0.0471(2) 0.0411(13) Uani 1 1 d . . . . .
H334 H 0.642596 0.258372 -0.041405 0.049 Uiso 1 1 calc R U . . .
C335 C 0.7320(4) 0.2237(2) -0.0157(2) 0.0384(12) Uani 1 1 d . . . . .
H335 H 0.769466 0.254397 0.011667 0.046 Uiso 1 1 calc R U . . .
C336 C 0.7525(4) 0.1765(2) -0.0247(2) 0.0366(12) Uani 1 1 d . . . . .
H336 H 0.804284 0.174725 -0.003409 0.044 Uiso 1 1 calc R U . . .
C341 C 0.0964(4) -0.0070(2) -0.1185(2) 0.0350(12) Uani 1 1 d . . . . .
C342 C 0.0548(4) -0.0448(2) -0.1043(2) 0.0412(13) Uani 1 1 d . . . . .
H342 H 0.092051 -0.060330 -0.088462 0.049 Uiso 1 1 calc R U . . .
C343 C -0.0392(4) -0.0592(3) -0.1133(3) 0.0465(14) Uani 1 1 d . . . . .
H343 H -0.067152 -0.084556 -0.103494 0.056 Uiso 1 1 calc R U . . .
C344 C -0.0946(4) -0.0370(3) -0.1369(2) 0.0434(14) Uani 1 1 d . . . . .
H344 H -0.159885 -0.047356 -0.143009 0.052 Uiso 1 1 calc R U . . .
C345 C -0.0550(4) -0.0001(2) -0.1512(2) 0.0417(13) Uani 1 1 d . . . . .
H345 H -0.093000 0.015004 -0.167027 0.050 Uiso 1 1 calc R U . . .
C346 C 0.0410(4) 0.0150(2) -0.1425(2) 0.0375(12) Uani 1 1 d . . . . .
H346 H 0.068354 0.040127 -0.152786 0.045 Uiso 1 1 calc R U . . .
C351 C 0.2523(4) 0.0778(2) -0.0992(2) 0.0334(11) Uani 1 1 d . . . . .
C352 C 0.2534(4) 0.1152(2) -0.0518(2) 0.0334(11) Uani 1 1 d . . . . .
H352 H 0.239066 0.105316 -0.026156 0.040 Uiso 1 1 calc R U . . .
C353 C 0.2757(4) 0.1671(2) -0.0422(2) 0.0401(13) Uani 1 1 d . . . . .
H353 H 0.275249 0.192946 -0.010236 0.048 Uiso 1 1 calc R U . . .
C354 C 0.2987(4) 0.1809(2) -0.0796(3) 0.0452(15) Uani 1 1 d . . . . .
H354 H 0.314697 0.216530 -0.072822 0.054 Uiso 1 1 calc R U . . .
C355 C 0.2987(4) 0.1444(2) -0.1261(2) 0.0419(14) Uani 1 1 d . . . . .
H355 H 0.315417 0.154820 -0.151094 0.050 Uiso 1 1 calc R U . . .
C356 C 0.2745(4) 0.0923(2) -0.1370(2) 0.0385(13) Uani 1 1 d . . . . .
H356 H 0.273026 0.066689 -0.169527 0.046 Uiso 1 1 calc R U . . .
C361 C 0.2476(4) -0.0300(2) -0.1667(2) 0.0362(12) Uani 1 1 d . . . . .
C362 C 0.3346(4) -0.0163(3) -0.1761(2) 0.0415(14) Uani 1 1 d . . . . .
H362 H 0.379182 0.014210 -0.152490 0.050 Uiso 1 1 calc R U . . .
C363 C 0.3533(5) -0.0487(3) -0.2208(3) 0.0514(17) Uani 1 1 d . . . . .
H363 H 0.411548 -0.040206 -0.227877 0.062 Uiso 1 1 calc R U . . .
C364 C 0.2890(6) -0.0930(3) -0.2551(3) 0.0553(18) Uani 1 1 d . . . . .
H364 H 0.302737 -0.114256 -0.285797 0.066 Uiso 1 1 calc R U . . .
C365 C 0.2051(6) -0.1066(3) -0.2451(3) 0.0557(18) Uani 1 1 d . . . . .
H365 H 0.161672 -0.137614 -0.268551 0.067 Uiso 1 1 calc R U . . .
C366 C 0.1835(5) -0.0750(2) -0.2009(2) 0.0451(14) Uani 1 1 d . . . . .
H366 H 0.125191 -0.084263 -0.194134 0.054 Uiso 1 1 calc R U . . .
C371 C 0.5712(4) 0.0345(2) -0.0429(2) 0.0297(11) Uani 1 1 d . . . . .
C372 C 0.5169(4) -0.0160(2) -0.0642(2) 0.0349(12) Uani 1 1 d . . . . .
H372 H 0.544760 -0.044345 -0.076450 0.042 Uiso 1 1 calc R U . . .
C373 C 0.4232(4) -0.0253(2) -0.0678(2) 0.0330(11) Uani 1 1 d . . . . .
H373 H 0.387352 -0.060059 -0.082154 0.040 Uiso 1 1 calc R U . . .
C374 C 0.3803(4) 0.0150(2) -0.0507(2) 0.0322(11) Uani 1 1 d . . . . .
C375 C 0.4342(4) 0.0657(2) -0.0278(2) 0.0326(11) Uani 1 1 d . . . . .
H375 H 0.406044 0.093803 -0.014899 0.039 Uiso 1 1 calc R U . . .
C376 C 0.5297(4) 0.0755(2) -0.0236(2) 0.0346(12) Uani 1 1 d . . . . .
H376 H 0.566249 0.110161 -0.007601 0.041 Uiso 1 1 calc R U . . .
P41 P 0.70571(10) 0.42692(5) -0.00270(5) 0.0352(3) Uani 1 1 d . . . . .
C401 C 0.6551(4) 0.4708(2) 0.0433(2) 0.0409(13) Uani 1 1 d . . . . .
H40A H 0.634017 0.454192 0.064768 0.049 Uiso 1 1 calc R U . . .
H40B H 0.703429 0.502667 0.065573 0.049 Uiso 1 1 calc R U . . .
C411 C 0.8004(4) 0.4136(2) 0.0307(2) 0.0370(12) Uani 1 1 d . . . . .
C412 C 0.8440(4) 0.4471(2) 0.0809(2) 0.0436(14) Uani 1 1 d . . . . .
H412 H 0.821524 0.476407 0.098541 0.052 Uiso 1 1 calc R U . . .
C413 C 0.9200(4) 0.4374(3) 0.1049(3) 0.0461(14) Uani 1 1 d . . . . .
H413 H 0.950175 0.460350 0.139004 0.055 Uiso 1 1 calc R U . . .
C414 C 0.9525(5) 0.3945(3) 0.0796(3) 0.0479(15) Uani 1 1 d . . . . .
H414 H 1.004417 0.387958 0.096381 0.057 Uiso 1 1 calc R U . . .
C415 C 0.9092(4) 0.3611(3) 0.0299(2) 0.0454(14) Uani 1 1 d . . . . .
H415 H 0.931380 0.331650 0.012500 0.055 Uiso 1 1 calc R U . . .
C416 C 0.8335(4) 0.3708(2) 0.0055(2) 0.0431(14) Uani 1 1 d . . . . .
H416 H 0.804111 0.347982 -0.028724 0.052 Uiso 1 1 calc R U . . .
C421 C 0.6210(4) 0.3678(2) -0.0416(2) 0.0360(12) Uani 1 1 d . . . . .
C422 C 0.5607(4) 0.3471(2) -0.0190(2) 0.0394(13) Uani 1 1 d . . . . .
H422 H 0.565724 0.364189 0.016404 0.047 Uiso 1 1 calc R U . . .
C423 C 0.4936(4) 0.3016(2) -0.0483(2) 0.0410(13) Uani 1 1 d . . . . .
H423 H 0.453016 0.287300 -0.032889 0.049 Uiso 1 1 calc R U . . .
C424 C 0.4854(4) 0.2771(2) -0.0998(3) 0.0437(14) Uani 1 1 d . . . . .
H424 H 0.438024 0.246561 -0.119745 0.052 Uiso 1 1 calc R U . . .
C425 C 0.5463(4) 0.2968(2) -0.1231(2) 0.0427(14) Uani 1 1 d . . . . .
H425 H 0.541305 0.279271 -0.158424 0.051 Uiso 1 1 calc R U . . .
C426 C 0.6144(4) 0.3424(2) -0.0937(2) 0.0418(13) Uani 1 1 d . . . . .
H426 H 0.656006 0.356240 -0.109032 0.050 Uiso 1 1 calc R U . . .
C431 C 0.7476(4) 0.4584(2) -0.0393(2) 0.0378(12) Uani 1 1 d . . . . .
C432 C 0.6877(4) 0.4616(2) -0.0784(2) 0.0435(14) Uani 1 1 d . . . . .
H432 H 0.624384 0.443894 -0.088117 0.052 Uiso 1 1 calc R U . . .
C433 C 0.7198(5) 0.4901(3) -0.1027(3) 0.0502(16) Uani 1 1 d . . . . .
H433 H 0.678724 0.492001 -0.129190 0.060 Uiso 1 1 calc R U . . .
C434 C 0.8123(5) 0.5163(2) -0.0889(3) 0.0469(15) Uani 1 1 d . . . . .
H434 H 0.834269 0.535885 -0.106111 0.056 Uiso 1 1 calc R U . . .
C435 C 0.8720(5) 0.5138(2) -0.0502(3) 0.0473(15) Uani 1 1 d . . . . .
H435 H 0.935064 0.532018 -0.040372 0.057 Uiso 1 1 calc R U . . .
C436 C 0.8401(4) 0.4849(2) -0.0257(2) 0.0414(13) Uani 1 1 d . . . . .
H436 H 0.881616 0.483001 0.000682 0.050 Uiso 1 1 calc R U . . .
C471 C 0.5750(4) 0.4856(2) 0.0202(2) 0.0360(12) Uani 1 1 d . . . . .
C472 C 0.4849(5) 0.4576(3) 0.0107(3) 0.0458(15) Uani 1 1 d . . . . .
H472 H 0.474051 0.428210 0.017986 0.055 Uiso 1 1 calc R U . . .
C473 C 0.4108(4) 0.4719(2) -0.0093(3) 0.0432(14) Uani 1 1 d . . . . .
H473 H 0.349698 0.452306 -0.015513 0.052 Uiso 1 1 calc R U . . .
P42 P 0.72864(10) 0.10322(5) 0.52065(5) 0.0356(3) Uani 1 1 d . . . . .
C402 C 0.6967(4) 0.0466(2) 0.5325(2) 0.0354(12) Uani 1 1 d . . . . .
H40C H 0.730353 0.020826 0.515051 0.042 Uiso 1 1 calc R U . . .
H40D H 0.716392 0.056737 0.569301 0.042 Uiso 1 1 calc R U . . .
C441 C 0.8491(4) 0.1326(2) 0.5490(2) 0.0387(12) Uani 1 1 d . . . . .
C442 C 0.8925(5) 0.1295(3) 0.5927(2) 0.0446(14) Uani 1 1 d . . . . .
H442 H 0.859282 0.109815 0.606763 0.054 Uiso 1 1 calc R U . . .
C443 C 0.9837(5) 0.1551(3) 0.6151(3) 0.0518(16) Uani 1 1 d . . . . .
H443 H 1.013036 0.153538 0.645092 0.062 Uiso 1 1 calc R U . . .
C444 C 1.0333(5) 0.1834(2) 0.5943(3) 0.0473(15) Uani 1 1 d . . . . .
H444 H 1.096321 0.200687 0.609770 0.057 Uiso 1 1 calc R U . . .
C445 C 0.9903(5) 0.1860(2) 0.5512(3) 0.0485(15) Uani 1 1 d . . . . .
H445 H 1.023918 0.205526 0.537159 0.058 Uiso 1 1 calc R U . . .
C446 C 0.8988(4) 0.1606(2) 0.5281(2) 0.0430(13) Uani 1 1 d . . . . .
H446 H 0.870007 0.162357 0.498132 0.052 Uiso 1 1 calc R U . . .
C451 C 0.7081(4) 0.0833(2) 0.4538(2) 0.0383(12) Uani 1 1 d . . . . .
C452 C 0.7242(4) 0.0362(2) 0.4240(2) 0.0384(12) Uani 1 1 d . . . . .
H452 H 0.745078 0.015527 0.439632 0.046 Uiso 1 1 calc R U . . .
C453 C 0.7105(5) 0.0186(3) 0.3720(2) 0.0455(14) Uani 1 1 d . . . . .
H453 H 0.722624 -0.013554 0.352087 0.055 Uiso 1 1 calc R U . . .
C454 C 0.6787(5) 0.0489(3) 0.3494(3) 0.0513(16) Uani 1 1 d . . . . .
H454 H 0.668323 0.036903 0.313717 0.062 Uiso 1 1 calc R U . . .
C455 C 0.6621(5) 0.0961(3) 0.3781(3) 0.0484(15) Uani 1 1 d . . . . .
H455 H 0.639809 0.116128 0.362097 0.058 Uiso 1 1 calc R U . . .
C456 C 0.6781(4) 0.1144(2) 0.4305(2) 0.0413(13) Uani 1 1 d . . . . .
H456 H 0.668925 0.147390 0.450502 0.050 Uiso 1 1 calc R U . . .
C461 C 0.6604(4) 0.1477(2) 0.5481(2) 0.0404(13) Uani 1 1 d . . . . .
C462 C 0.5748(4) 0.1440(3) 0.5207(3) 0.0473(15) Uani 1 1 d . . . . .
H462 H 0.551400 0.118187 0.486974 0.057 Uiso 1 1 calc R U . . .
C463 C 0.5238(5) 0.1786(3) 0.5433(3) 0.0526(16) Uani 1 1 d . . . . .
H463 H 0.465526 0.176919 0.524594 0.063 Uiso 1 1 calc R U . . .
C464 C 0.5570(5) 0.2155(3) 0.5927(3) 0.0539(17) Uani 1 1 d . . . . .
H464 H 0.520988 0.238718 0.607874 0.065 Uiso 1 1 calc R U . . .
C465 C 0.6416(5) 0.2188(3) 0.6201(3) 0.0505(16) Uani 1 1 d . . . . .
H465 H 0.663222 0.244071 0.654205 0.061 Uiso 1 1 calc R U . . .
C466 C 0.6959(5) 0.1855(2) 0.5983(2) 0.0433(14) Uani 1 1 d . . . . .
H466 H 0.755089 0.188217 0.616807 0.052 Uiso 1 1 calc R U . . .
C474 C 0.5951(4) 0.0218(2) 0.5152(2) 0.0338(11) Uani 1 1 d . . . . .
C475 C 0.5557(4) -0.0168(2) 0.4666(2) 0.0350(12) Uani 1 1 d . . . . .
H475 H 0.593635 -0.028244 0.443501 0.042 Uiso 1 1 calc R U . . .
C476 C 0.4625(4) -0.0385(2) 0.4519(2) 0.0396(13) Uani 1 1 d . . . . .
H476 H 0.436626 -0.065276 0.418810 0.048 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
Gd1 O03W 2.3702(11) . ?
Gd1 O07W 2.3737(11) . ?
Gd1 O06W 2.3782(11) . ?
Gd1 O02W 2.4060(14) . ?
Gd1 O11A 2.406(4) . ?
Gd1 O04W 2.4244(12) . ?
Gd1 O05W 2.4248(13) . ?
Gd1 O01W 2.4760(13) . ?
O01W H01Y 0.8500 . ?
O01W H01Z 0.8499 . ?
O02W H02Y 0.8500 . ?
O02W H02Z 0.8500 . ?
O03W H03Y 0.8501 . ?
O03W H03Z 0.8501 . ?
O04W H04Y 0.8501 . ?
O04W H04Z 0.8500 . ?
O05W H05Y 0.8499 . ?
O05W H05Z 0.8499 . ?
O06W H06Y 0.8498 . ?
O06W H06Z 0.8499 . ?
O07W H07Y 0.8499 . ?
O07W H07Z 0.8501 . ?
O08W H08Y 0.8500 . ?
O08W H08Z 0.8500 . ?
O09W H09Y 0.8499 . ?
O09W H09Z 0.8500 . ?
O11W H11Y 0.8501 . ?
O11W H11Z 0.8499 . ?
O12W H12Y 0.8500 . ?
O12W H12Z 0.8498 . ?
O13W H13Y 0.8498 . ?
O13W H13Z 0.8501 . ?
O14W H14Y 0.8501 . ?
O14W H14Z 0.8499 . ?
O15W H15Y 0.8501 . ?
O15W H15Z 0.8499 . ?
O16W H16Y 0.8501 . ?
O16W H16Z 0.8499 . ?
O17W H17Y 0.8501 . ?
O17W H17Z 0.8500 . ?
O18W H18Y 0.8501 . ?
O18W H18Z 0.8499 . ?
O19W H19Y 0.8501 . ?
O19W H19Z 0.8500 . ?
O20W H20Y 0.8499 . ?
O20W H20Z 0.8502 . ?
O21W H21Y 0.8502 . ?
O21W H21Z 0.8500 . ?
O22W H22Y 0.8502 . ?
O22W H22Z 0.8501 . ?
O23W H23Y 0.8499 . ?
O23W H23Z 0.8502 . ?
O24W H24Y 0.8500 . ?
O24W H24Z 0.8501 . ?
O25W H25Y 0.8500 . ?
O25W H25Z 0.8498 . ?
O26W H26Y 0.8499 . ?
O26W H26Z 0.8501 . ?
O27W H27Y 0.8500 . ?
O27W H27Z 0.8501 . ?
O28W H28Y 0.8500 . ?
O28W H28Z 0.8500 . ?
O29W H29Y 0.8501 . ?
O29W H29Z 0.8502 . ?
O1A C11A 1.354(7) . ?
O1A H1A 0.8500 . ?
C11A C12A 1.403(8) . ?
C11A C16A 1.413(7) . ?
C12A C13A 1.384(9) . ?
C12A C1A 1.530(7) . ?
C13A C14A 1.392(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(8) . ?
C14A S1A 1.762(6) . ?
C15A C16A 1.397(8) . ?
C15A H15A 0.9500 . ?
C16A C4A 1.508(8) . ?
S1A O13A 1.434(4) . ?
S1A O12A 1.454(4) . ?
S1A O11A 1.478(4) . ?
C1A C26A 1.526(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O2A C21A 1.363(7) . ?
O2A H2A 0.8500 . ?
C21A C26A 1.402(9) . ?
C21A C22A 1.403(8) . ?
C22A C23A 1.393(8) . ?
C22A C2A 1.522(8) . ?
C23A C24A 1.380(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.402(8) . ?
C24A S2A 1.771(6) . ?
C25A C26A 1.387(9) . ?
C25A H25A 0.9500 . ?
S2A O23A 1.458(4) . ?
S2A O22A 1.461(4) . ?
S2A O21A 1.461(4) . ?
C2A C36A 1.511(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
O3A C31A 1.345(7) . ?
O3A H3A 0.8500 . ?
C31A C32A 1.404(8) . ?
C31A C36A 1.408(8) . ?
C32A C33A 1.396(8) . ?
C32A C3A 1.502(8) . ?
C33A C34A 1.382(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.397(8) . ?
C34A S3A 1.761(6) . ?
C35A C36A 1.389(8) . ?
C35A H35A 0.9500 . ?
S3A O31A 1.445(4) . ?
S3A O33A 1.453(5) . ?
S3A O32A 1.474(4) . ?
C3A C46A 1.532(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
O4A C41A 1.349(6) . ?
O4A H4A 0.8500 . ?
C41A C46A 1.404(8) . ?
C41A C42A 1.408(8) . ?
C42A C43A 1.399(8) . ?
C42A C4A 1.527(8) . ?
C43A C44A 1.381(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.388(8) . ?
C44A S4A 1.770(6) . ?
C45A C46A 1.369(8) . ?
C45A H45A 0.9500 . ?
S4A O42A 1.438(5) . ?
S4A O41A 1.454(5) . ?
S4A O43A 1.464(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O1B C11B 1.351(7) . ?
O1B H1B 0.8500 . ?
C11B C16B 1.404(9) . ?
C11B C12B 1.413(9) . ?
C12B C13B 1.385(9) . ?
C12B C1B 1.508(9) . ?
C13B C14B 1.363(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.378(10) . ?
C14B S1B 1.800(7) . ?
C15B C16B 1.395(9) . ?
C15B H15B 0.9500 . ?
C16B C4B 1.516(9) . ?
S1B O12B 1.434(6) . ?
S1B O13B 1.435(6) . ?
S1B O11B 1.456(6) . ?
C1B C26B 1.533(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
O2B C21B 1.356(8) . ?
O2B H2B 0.8500 . ?
C21B C22B 1.403(10) . ?
C21B C26B 1.412(9) . ?
C22B C23B 1.353(10) . ?
C22B C2B 1.534(9) . ?
C23B C24B 1.377(9) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.402(10) . ?
C24B S2B 1.755(8) . ?
C25B C26B 1.376(10) . ?
C25B H25B 0.9500 . ?
S2B O21B 1.430(5) . ?
S2B O22B 1.443(6) . ?
S2B O23B 1.473(6) . ?
C2B C36B 1.522(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
O3B C31B 1.340(8) . ?
O3B H3B 0.8500 . ?
C31B C36B 1.406(9) . ?
C31B C32B 1.419(9) . ?
C32B C33B 1.377(9) . ?
C32B C3B 1.504(8) . ?
C33B C34B 1.383(9) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.401(9) . ?
C34B S3B 1.744(7) . ?
C35B C36B 1.379(10) . ?
C35B H35B 0.9500 . ?
S3B O33B 1.417(6) . ?
S3B O34B 1.436(7) . ?
S3B O36B 1.438(7) . ?
S3B O31B 1.451(5) . ?
S3B O32B 1.519(6) . ?
S3B O35B 1.526(7) . ?
C3B C46B 1.509(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
O4B C41B 1.350(7) . ?
O4B H4B 0.8500 . ?
C41B C42B 1.405(8) . ?
C41B C46B 1.417(8) . ?
C42B C43B 1.375(8) . ?
C42B C4B 1.539(8) . ?
C43B C44B 1.384(8) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.382(8) . ?
C44B S4B 1.775(5) . ?
C45B C46B 1.374(8) . ?
C45B H45B 0.9500 . ?
S4B O43B 1.445(5) . ?
S4B O41B 1.446(4) . ?
S4B O42B 1.455(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
P11 C121 1.792(6) . ?
P11 C131 1.798(6) . ?
P11 C101 1.801(6) . ?
P11 C111 1.804(5) . ?
P12 C161 1.783(7) . ?
P12 C151 1.794(7) . ?
P12 C141 1.803(6) . ?
P12 C102 1.820(6) . ?
C101 C171 1.511(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C174 1.504(8) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C111 C112 1.380(8) . ?
C111 C116 1.388(9) . ?
C112 C113 1.397(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.363(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.379(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.393(9) . ?
C121 C122 1.394(9) . ?
C122 C123 1.389(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.391(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.396(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.393(8) . ?
C131 C136 1.395(9) . ?
C132 C133 1.378(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.395(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.382(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.373(9) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.379(10) . ?
C141 C146 1.381(10) . ?
C142 C143 1.397(9) . ?
C142 H142 0.9500 . ?
C143 C144 1.395(11) . ?
C143 H143 0.9500 . ?
C144 C145 1.348(12) . ?
C144 H144 0.9500 . ?
C145 C146 1.406(10) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C156 1.375(10) . ?
C151 C152 1.392(10) . ?
C152 C153 1.394(11) . ?
C152 H152 0.9500 . ?
C153 C154 1.365(12) . ?
C153 H153 0.9500 . ?
C154 C155 1.383(13) . ?
C154 H154 0.9500 . ?
C155 C156 1.405(11) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C166 1.390(10) . ?
C161 C162 1.408(10) . ?
C162 C163 1.370(11) . ?
C162 H162 0.9500 . ?
C163 C164 1.363(13) . ?
C163 H163 0.9500 . ?
C164 C165 1.397(13) . ?
C164 H164 0.9500 . ?
C165 C166 1.390(11) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 C176 1.390(9) . ?
C171 C172 1.392(9) . ?
C172 C173 1.393(8) . ?
C172 H172 0.9500 . ?
C173 C174 1.392(9) . ?
C173 H173 0.9500 . ?
C174 C175 1.377(9) . ?
C175 C176 1.391(9) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
P21 C231 1.762(10) . ?
P21 C211 1.793(8) . ?
P21 C221 1.804(8) . ?
P21 C201 1.820(9) . ?
P22 C251 1.795(7) . ?
P22 C241 1.796(7) . ?
P22 C261 1.800(6) . ?
P22 C202 1.815(7) . ?
C201 C271 1.532(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C274 1.518(11) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C211 C212 1.380(11) . ?
C211 C216 1.383(10) . ?
C212 C213 1.382(12) . ?
C212 H212 0.9500 . ?
C213 C214 1.374(13) . ?
C213 H213 0.9500 . ?
C214 C215 1.392(12) . ?
C214 H214 0.9500 . ?
C215 C216 1.371(11) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.376(13) . ?
C221 C226 1.403(12) . ?
C222 C223 1.392(11) . ?
C222 H222 0.9500 . ?
C223 C224 1.415(14) . ?
C223 H223 0.9500 . ?
C224 C225 1.363(17) . ?
C224 H224 0.9500 . ?
C225 C226 1.362(14) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.318(16) . ?
C231 C232 1.378(13) . ?
C232 C233 1.359(17) . ?
C232 H232 0.9500 . ?
C233 C234 1.338(19) . ?
C233 H233 0.9500 . ?
C234 C235 1.351(18) . ?
C234 H234 0.9500 . ?
C235 C236 1.449(17) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.396(10) . ?
C241 C246 1.409(10) . ?
C242 C243 1.362(12) . ?
C242 H242 0.9500 . ?
C243 C244 1.378(12) . ?
C243 H243 0.9500 . ?
C244 C245 1.404(11) . ?
C244 H244 0.9500 . ?
C245 C246 1.374(10) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C256 1.384(10) . ?
C251 C252 1.397(9) . ?
C252 C253 1.394(10) . ?
C252 H252 0.9500 . ?
C253 C254 1.379(11) . ?
C253 H253 0.9500 . ?
C254 C255 1.380(11) . ?
C254 H254 0.9500 . ?
C255 C256 1.387(10) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C261 C266 1.385(9) . ?
C261 C262 1.392(10) . ?
C262 C263 1.384(9) . ?
C262 H262 0.9500 . ?
C263 C264 1.397(10) . ?
C263 H263 0.9500 . ?
C264 C265 1.380(10) . ?
C264 H264 0.9500 . ?
C265 C266 1.384(9) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 C272 1.386(13) . ?
C271 C276 1.392(10) . ?
C272 C273 1.374(12) . ?
C272 H272 0.9500 . ?
C273 C274 1.384(9) . ?
C273 H273 0.9500 . ?
C274 C275 1.380(12) . ?
C275 C276 1.396(13) . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
P31 C321 1.784(6) . ?
P31 C311 1.789(5) . ?
P31 C331 1.796(5) . ?
P31 C301 1.818(6) . ?
P32 C341 1.786(6) . ?
P32 C361 1.792(6) . ?
P32 C351 1.795(6) . ?
P32 C302 1.812(5) . ?
C301 C371 1.518(7) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C374 1.511(8) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C311 C312 1.401(8) . ?
C311 C316 1.402(8) . ?
C312 C313 1.391(9) . ?
C312 H312 0.9500 . ?
C313 C314 1.373(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.387(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.377(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.386(8) . ?
C321 C322 1.388(9) . ?
C322 C323 1.389(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.383(10) . ?
C323 H323 0.9500 . ?
C324 C325 1.377(10) . ?
C324 H324 0.9500 . ?
C325 C326 1.389(10) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.392(8) . ?
C331 C336 1.398(8) . ?
C332 C333 1.379(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.391(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.388(8) . ?
C334 H334 0.9500 . ?
C335 C336 1.380(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C346 1.400(8) . ?
C341 C342 1.408(8) . ?
C342 C343 1.368(9) . ?
C342 H342 0.9500 . ?
C343 C344 1.394(9) . ?
C343 H343 0.9500 . ?
C344 C345 1.377(9) . ?
C344 H344 0.9500 . ?
C345 C346 1.397(8) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.390(8) . ?
C351 C356 1.399(8) . ?
C352 C353 1.384(8) . ?
C352 H352 0.9500 . ?
C353 C354 1.384(9) . ?
C353 H353 0.9500 . ?
C354 C355 1.365(10) . ?
C354 H354 0.9500 . ?
C355 C356 1.385(9) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C361 C366 1.386(9) . ?
C361 C362 1.409(9) . ?
C362 C363 1.389(10) . ?
C362 H362 0.9500 . ?
C363 C364 1.377(11) . ?
C363 H363 0.9500 . ?
C364 C365 1.372(12) . ?
C364 H364 0.9500 . ?
C365 C366 1.391(10) . ?
C365 H365 0.9500 . ?
C366 H366 0.9500 . ?
C371 C372 1.393(8) . ?
C371 C376 1.393(8) . ?
C372 C373 1.376(8) . ?
C372 H372 0.9500 . ?
C373 C374 1.385(8) . ?
C373 H373 0.9500 . ?
C374 C375 1.394(8) . ?
C375 C376 1.401(8) . ?
C375 H375 0.9500 . ?
C376 H376 0.9500 . ?
P41 C431 1.783(6) . ?
P41 C421 1.788(6) . ?
P41 C411 1.795(6) . ?
P41 C401 1.819(6) . ?
C401 C471 1.504(8) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C411 C416 1.387(8) . ?
C411 C412 1.396(9) . ?
C412 C413 1.385(9) . ?
C412 H412 0.9500 . ?
C413 C414 1.384(10) . ?
C413 H413 0.9500 . ?
C414 C415 1.384(10) . ?
C414 H414 0.9500 . ?
C415 C416 1.386(9) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.394(9) . ?
C421 C426 1.402(9) . ?
C422 C423 1.387(9) . ?
C422 H422 0.9500 . ?
C423 C424 1.378(9) . ?
C423 H423 0.9500 . ?
C424 C425 1.401(10) . ?
C424 H424 0.9500 . ?
C425 C426 1.395(9) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.395(9) . ?
C431 C432 1.402(8) . ?
C432 C433 1.364(10) . ?
C432 H432 0.9500 . ?
C433 C434 1.391(10) . ?
C433 H433 0.9500 . ?
C434 C435 1.381(10) . ?
C434 H434 0.9500 . ?
C435 C436 1.378(9) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C471 C473 1.383(9) 2_665 ?
C471 C472 1.392(9) . ?
C472 C473 1.383(9) . ?
C472 H472 0.9500 . ?
C473 H473 0.9500 . ?
P42 C451 1.788(6) . ?
P42 C441 1.795(6) . ?
P42 C461 1.798(6) . ?
P42 C402 1.811(6) . ?
C402 C474 1.501(8) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C441 C446 1.391(9) . ?
C441 C442 1.399(8) . ?
C442 C443 1.378(10) . ?
C442 H442 0.9500 . ?
C443 C444 1.391(10) . ?
C443 H443 0.9500 . ?
C444 C445 1.377(10) . ?
C444 H444 0.9500 . ?
C445 C446 1.382(9) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C451 C452 1.384(9) . ?
C451 C456 1.418(8) . ?
C452 C453 1.386(9) . ?
C452 H452 0.9500 . ?
C453 C454 1.393(10) . ?
C453 H453 0.9500 . ?
C454 C455 1.384(10) . ?
C454 H454 0.9500 . ?
C455 C456 1.392(9) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C461 C462 1.382(9) . ?
C461 C466 1.410(9) . ?
C462 C463 1.383(10) . ?
C462 H462 0.9500 . ?
C463 C464 1.382(11) . ?
C463 H463 0.9500 . ?
C464 C465 1.373(11) . ?
C464 H464 0.9500 . ?
C465 C466 1.392(9) . ?
C465 H465 0.9500 . ?
C466 H466 0.9500 . ?
C474 C475 1.392(8) . ?
C474 C476 1.396(8) 2_656 ?
C475 C476 1.372(9) . ?
C475 H475 0.9500 . ?
C476 H476 0.9500 . ?

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
O03W Gd1 O07W 101.9 . . ?
O03W Gd1 O06W 142.42(6) . . ?
O07W Gd1 O06W 88.5 . . ?
O03W Gd1 O02W 72.2 . . ?
O07W Gd1 O02W 72.7 . . ?
O06W Gd1 O02W 76.9 . . ?
O03W Gd1 O11A 89.44(10) . . ?
O07W Gd1 O11A 147.33(11) . . ?
O06W Gd1 O11A 101.00(10) . . ?
O02W Gd1 O11A 139.83(10) . . ?
O03W Gd1 O04W 71.4 . . ?
O07W Gd1 O04W 74.8 . . ?
O06W Gd1 O04W 145.67(6) . . ?
O02W Gd1 O04W 123.87(5) . . ?
O11A Gd1 O04W 80.18(10) . . ?
O03W Gd1 O05W 142.81(6) . . ?
O07W Gd1 O05W 76.4 . . ?
O06W Gd1 O05W 74.6 . . ?
O02W Gd1 O05W 138.0 . . ?
O11A Gd1 O05W 76.20(10) . . ?
O04W Gd1 O05W 72.4 . . ?
O03W Gd1 O01W 73.6 . . ?
O07W Gd1 O01W 139.86(6) . . ?
O06W Gd1 O01W 75.4 . . ?
O02W Gd1 O01W 68.0 . . ?
O11A Gd1 O01W 72.67(10) . . ?
O04W Gd1 O01W 135.4 . . ?
O05W Gd1 O01W 131.04(5) . . ?
Gd1 O01W H01Y 91.7 . . ?
Gd1 O01W H01Z 104.4 . . ?
H01Y O01W H01Z 108.4 . . ?
Gd1 O02W H02Y 114.9 . . ?
Gd1 O02W H02Z 109.0 . . ?
H02Y O02W H02Z 108.4 . . ?
Gd1 O03W H03Y 125.1 . . ?
Gd1 O03W H03Z 126.0 . . ?
H03Y O03W H03Z 108.4 . . ?
Gd1 O04W H04Y 124.9 . . ?
Gd1 O04W H04Z 117.9 . . ?
H04Y O04W H04Z 108.4 . . ?
Gd1 O05W H05Y 117.3 . . ?
Gd1 O05W H05Z 133.7 . . ?
H05Y O05W H05Z 108.4 . . ?
Gd1 O06W H06Y 138.7 . . ?
Gd1 O06W H06Z 107.5 . . ?
H06Y O06W H06Z 108.4 . . ?
Gd1 O07W H07Y 122.8 . . ?
Gd1 O07W H07Z 128.1 . . ?
H07Y O07W H07Z 108.4 . . ?
H08Y O08W H08Z 108.4 . . ?
H09Y O09W H09Z 108.4 . . ?
H11Y O11W H11Z 108.4 . . ?
H12Y O12W H12Z 108.4 . . ?
H13Y O13W H13Z 108.4 . . ?
H14Y O14W H14Z 108.4 . . ?
H15Y O15W H15Z 108.4 . . ?
H16Y O16W H16Z 108.4 . . ?
H17Y O17W H17Z 108.4 . . ?
H18Y O18W H18Z 108.4 . . ?
H19Y O19W H19Z 108.4 . . ?
H20Y O20W H20Z 108.4 . . ?
H21Y O21W H21Z 108.3 . . ?
H22Y O22W H22Z 108.4 . . ?
H23Y O23W H23Z 108.4 . . ?
H24Y O24W H24Z 108.4 . . ?
H25Y O25W H25Z 108.4 . . ?
H26Y O26W H26Z 108.4 . . ?
H27Y O27W H27Z 108.4 . . ?
H28Y O28W H28Z 108.4 . . ?
H29Y O29W H29Z 108.3 . . ?
C11A O1A H1A 109.5 . . ?
O1A C11A C12A 118.8(5) . . ?
O1A C11A C16A 120.1(5) . . ?
C12A C11A C16A 121.0(5) . . ?
C13A C12A C11A 119.2(5) . . ?
C13A C12A C1A 119.2(5) . . ?
C11A C12A C1A 121.4(5) . . ?
C12A C13A C14A 120.6(5) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C15A C14A C13A 120.2(5) . . ?
C15A C14A S1A 120.1(4) . . ?
C13A C14A S1A 119.7(5) . . ?
C14A C15A C16A 120.8(5) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C15A C16A C11A 118.1(5) . . ?
C15A C16A C4A 120.4(5) . . ?
C11A C16A C4A 121.4(5) . . ?
O13A S1A O12A 114.2(3) . . ?
O13A S1A O11A 113.5(3) . . ?
O12A S1A O11A 110.0(2) . . ?
O13A S1A C14A 107.2(3) . . ?
O12A S1A C14A 106.2(3) . . ?
O11A S1A C14A 105.0(3) . . ?
S1A O11A Gd1 140.1(2) . . ?
C26A C1A C12A 108.9(4) . . ?
C26A C1A H1AA 109.9 . . ?
C12A C1A H1AA 109.9 . . ?
C26A C1A H1AB 109.9 . . ?
C12A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
C21A O2A H2A 109.5 . . ?
O2A C21A C26A 118.4(5) . . ?
O2A C21A C22A 120.3(5) . . ?
C26A C21A C22A 121.2(5) . . ?
C23A C22A C21A 118.9(5) . . ?
C23A C22A C2A 120.0(5) . . ?
C21A C22A C2A 121.0(5) . . ?
C24A C23A C22A 120.3(5) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 120.4(5) . . ?
C23A C24A S2A 121.0(4) . . ?
C25A C24A S2A 118.5(4) . . ?
C26A C25A C24A 120.4(5) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C21A 118.7(5) . . ?
C25A C26A C1A 119.8(5) . . ?
C21A C26A C1A 121.4(5) . . ?
O23A S2A O22A 112.4(3) . . ?
O23A S2A O21A 112.5(2) . . ?
O22A S2A O21A 112.3(3) . . ?
O23A S2A C24A 106.0(3) . . ?
O22A S2A C24A 106.9(3) . . ?
O21A S2A C24A 106.2(3) . . ?
C36A C2A C22A 114.6(4) . . ?
C36A C2A H2AA 108.6 . . ?
C22A C2A H2AA 108.6 . . ?
C36A C2A H2AB 108.6 . . ?
C22A C2A H2AB 108.6 . . ?
H2AA C2A H2AB 107.6 . . ?
C31A O3A H3A 109.5 . . ?
O3A C31A C32A 118.4(5) . . ?
O3A C31A C36A 121.0(5) . . ?
C32A C31A C36A 120.6(5) . . ?
C33A C32A C31A 118.7(5) . . ?
C33A C32A C3A 119.6(5) . . ?
C31A C32A C3A 121.4(5) . . ?
C34A C33A C32A 121.2(5) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C33A C34A C35A 119.5(5) . . ?
C33A C34A S3A 119.0(4) . . ?
C35A C34A S3A 121.5(4) . . ?
C36A C35A C34A 121.0(5) . . ?
C36A C35A H35A 119.5 . . ?
C34A C35A H35A 119.5 . . ?
C35A C36A C31A 118.9(5) . . ?
C35A C36A C2A 120.3(5) . . ?
C31A C36A C2A 120.8(5) . . ?
O31A S3A O33A 113.7(3) . . ?
O31A S3A O32A 112.6(2) . . ?
O33A S3A O32A 110.7(3) . . ?
O31A S3A C34A 107.3(3) . . ?
O33A S3A C34A 106.4(3) . . ?
O32A S3A C34A 105.4(3) . . ?
C32A C3A C46A 111.3(4) . . ?
C32A C3A H3AA 109.4 . . ?
C46A C3A H3AA 109.4 . . ?
C32A C3A H3AB 109.4 . . ?
C46A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C41A O4A H4A 109.5 . . ?
O4A C41A C46A 120.4(5) . . ?
O4A C41A C42A 119.7(5) . . ?
C46A C41A C42A 119.9(5) . . ?
C43A C42A C41A 118.7(5) . . ?
C43A C42A C4A 119.9(5) . . ?
C41A C42A C4A 121.5(5) . . ?
C44A C43A C42A 120.7(5) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 120.0(5) . . ?
C43A C44A S4A 121.3(4) . . ?
C45A C44A S4A 118.6(4) . . ?
C46A C45A C44A 120.8(5) . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C45A C46A C41A 119.9(5) . . ?
C45A C46A C3A 118.8(5) . . ?
C41A C46A C3A 121.2(5) . . ?
O42A S4A O41A 112.5(3) . . ?
O42A S4A O43A 112.4(3) . . ?
O41A S4A O43A 111.8(3) . . ?
O42A S4A C44A 106.8(3) . . ?
O41A S4A C44A 106.4(3) . . ?
O43A S4A C44A 106.4(3) . . ?
C16A C4A C42A 115.9(5) . . ?
C16A C4A H4AA 108.3 . . ?
C42A C4A H4AA 108.3 . . ?
C16A C4A H4AB 108.3 . . ?
C42A C4A H4AB 108.3 . . ?
H4AA C4A H4AB 107.4 . . ?
C11B O1B H1B 109.5 . . ?
O1B C11B C16B 121.6(6) . . ?
O1B C11B C12B 117.6(5) . . ?
C16B C11B C12B 120.9(6) . . ?
C13B C12B C11B 118.9(6) . . ?
C13B C12B C1B 120.3(6) . . ?
C11B C12B C1B 120.4(6) . . ?
C14B C13B C12B 120.3(6) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C13B C14B C15B 121.3(6) . . ?
C13B C14B S1B 118.5(5) . . ?
C15B C14B S1B 120.0(5) . . ?
C14B C15B C16B 120.9(6) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C15B C16B C11B 117.7(6) . . ?
C15B C16B C4B 121.7(5) . . ?
C11B C16B C4B 120.6(6) . . ?
O12B S1B O13B 111.9(3) . . ?
O12B S1B O11B 113.8(3) . . ?
O13B S1B O11B 113.0(4) . . ?
O12B S1B C14B 104.9(3) . . ?
O13B S1B C14B 106.0(3) . . ?
O11B S1B C14B 106.4(3) . . ?
C12B C1B C26B 107.7(5) . . ?
C12B C1B H1BA 110.2 . . ?
C26B C1B H1BA 110.2 . . ?
C12B C1B H1BB 110.2 . . ?
C26B C1B H1BB 110.2 . . ?
H1BA C1B H1BB 108.5 . . ?
C21B O2B H2B 109.5 . . ?
O2B C21B C22B 121.8(6) . . ?
O2B C21B C26B 118.9(6) . . ?
C22B C21B C26B 119.3(6) . . ?
C23B C22B C21B 120.2(6) . . ?
C23B C22B C2B 119.8(6) . . ?
C21B C22B C2B 120.0(6) . . ?
C22B C23B C24B 121.4(7) . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B H23B 119.3 . . ?
C23B C24B C25B 119.2(7) . . ?
C23B C24B S2B 119.7(6) . . ?
C25B C24B S2B 121.1(5) . . ?
C26B C25B C24B 120.7(6) . . ?
C26B C25B H25B 119.6 . . ?
C24B C25B H25B 119.6 . . ?
C25B C26B C21B 119.1(6) . . ?
C25B C26B C1B 118.7(6) . . ?
C21B C26B C1B 122.1(6) . . ?
O21B S2B O22B 112.3(3) . . ?
O21B S2B O23B 112.4(3) . . ?
O22B S2B O23B 111.4(4) . . ?
O21B S2B C24B 108.2(3) . . ?
O22B S2B C24B 107.0(3) . . ?
O23B S2B C24B 105.1(3) . . ?
C36B C2B C22B 110.1(5) . . ?
C36B C2B H2BA 109.6 . . ?
C22B C2B H2BA 109.6 . . ?
C36B C2B H2BB 109.6 . . ?
C22B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.1 . . ?
C31B O3B H3B 109.5 . . ?
O3B C31B C36B 118.6(5) . . ?
O3B C31B C32B 122.5(5) . . ?
C36B C31B C32B 118.9(6) . . ?
C33B C32B C31B 119.1(6) . . ?
C33B C32B C3B 121.1(5) . . ?
C31B C32B C3B 119.8(6) . . ?
C32B C33B C34B 121.9(6) . . ?
C32B C33B H33B 119.0 . . ?
C34B C33B H33B 119.0 . . ?
C33B C34B C35B 119.2(6) . . ?
C33B C34B S3B 120.9(5) . . ?
C35B C34B S3B 119.9(5) . . ?
C36B C35B C34B 120.1(6) . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.8(6) . . ?
C35B C36B C2B 120.4(6) . . ?
C31B C36B C2B 118.8(6) . . ?
O34B S3B O36B 116.5(5) . . ?
O33B S3B O31B 117.9(4) . . ?
O33B S3B O32B 111.5(4) . . ?
O31B S3B O32B 107.6(3) . . ?
O34B S3B O35B 108.7(5) . . ?
O36B S3B O35B 109.2(5) . . ?
O33B S3B C34B 108.5(3) . . ?
O34B S3B C34B 109.7(5) . . ?
O36B S3B C34B 108.6(5) . . ?
O31B S3B C34B 107.4(3) . . ?
O32B S3B C34B 102.7(3) . . ?
O35B S3B C34B 103.4(4) . . ?
C32B C3B C46B 112.1(5) . . ?
C32B C3B H3BA 109.2 . . ?
C46B C3B H3BA 109.2 . . ?
C32B C3B H3BB 109.2 . . ?
C46B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C41B O4B H4B 109.5 . . ?
O4B C41B C42B 121.3(5) . . ?
O4B C41B C46B 119.8(5) . . ?
C42B C41B C46B 118.9(5) . . ?
C43B C42B C41B 119.6(5) . . ?
C43B C42B C4B 119.6(5) . . ?
C41B C42B C4B 120.8(5) . . ?
C42B C43B C44B 121.4(5) . . ?
C42B C43B H43B 119.3 . . ?
C44B C43B H43B 119.3 . . ?
C45B C44B C43B 119.4(5) . . ?
C45B C44B S4B 119.0(4) . . ?
C43B C44B S4B 121.3(4) . . ?
C46B C45B C44B 121.0(5) . . ?
C46B C45B H45B 119.5 . . ?
C44B C45B H45B 119.5 . . ?
C45B C46B C41B 119.7(5) . . ?
C45B C46B C3B 120.6(5) . . ?
C41B C46B C3B 119.7(5) . . ?
O43B S4B O41B 113.8(3) . . ?
O43B S4B O42B 112.3(3) . . ?
O41B S4B O42B 111.4(3) . . ?
O43B S4B C44B 106.7(3) . . ?
O41B S4B C44B 106.6(3) . . ?
O42B S4B C44B 105.4(2) . . ?
C16B C4B C42B 114.9(5) . . ?
C16B C4B H4BA 108.5 . . ?
C42B C4B H4BA 108.5 . . ?
C16B C4B H4BB 108.5 . . ?
C42B C4B H4BB 108.5 . . ?
H4BA C4B H4BB 107.5 . . ?
C121 P11 C131 108.6(3) . . ?
C121 P11 C101 110.0(3) . . ?
C131 P11 C101 109.5(3) . . ?
C121 P11 C111 111.0(3) . . ?
C131 P11 C111 109.0(3) . . ?
C101 P11 C111 108.8(3) . . ?
C161 P12 C151 107.9(3) . . ?
C161 P12 C141 111.0(3) . . ?
C151 P12 C141 109.7(3) . . ?
C161 P12 C102 110.6(3) . . ?
C151 P12 C102 110.9(3) . . ?
C141 P12 C102 106.8(3) . . ?
C171 C101 P11 112.0(4) . . ?
C171 C101 H10A 109.2 . . ?
P11 C101 H10A 109.2 . . ?
C171 C101 H10B 109.2 . . ?
P11 C101 H10B 109.2 . . ?
H10A C101 H10B 107.9 . . ?
C174 C102 P12 115.4(4) . . ?
C174 C102 H10C 108.4 . . ?
P12 C102 H10C 108.4 . . ?
C174 C102 H10D 108.4 . . ?
P12 C102 H10D 108.4 . . ?
H10C C102 H10D 107.5 . . ?
C112 C111 C116 120.7(5) . . ?
C112 C111 P11 121.5(5) . . ?
C116 C111 P11 117.8(4) . . ?
C111 C112 C113 119.2(6) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.2(6) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 120.5(6) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C116 C115 C114 119.9(6) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 119.5(6) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C126 C121 C122 119.7(6) . . ?
C126 C121 P11 120.0(5) . . ?
C122 C121 P11 120.3(5) . . ?
C123 C122 C121 120.0(6) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.4(7) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C125 C124 C123 119.6(6) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.4(7) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 119.9(7) . . ?
C121 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C132 C131 C136 120.3(6) . . ?
C132 C131 P11 120.1(5) . . ?
C136 C131 P11 119.0(4) . . ?
C133 C132 C131 119.5(6) . . ?
C133 C132 H132 120.3 . . ?
C131 C132 H132 120.3 . . ?
C132 C133 C134 120.4(6) . . ?
C132 C133 H133 119.8 . . ?
C134 C133 H133 119.8 . . ?
C135 C134 C133 119.6(7) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 H134 120.2 . . ?
C136 C135 C134 120.8(6) . . ?
C136 C135 H135 119.6 . . ?
C134 C135 H135 119.6 . . ?
C135 C136 C131 119.5(6) . . ?
C135 C136 H136 120.3 . . ?
C131 C136 H136 120.3 . . ?
C142 C141 C146 120.1(6) . . ?
C142 C141 P12 121.1(5) . . ?
C146 C141 P12 118.8(5) . . ?
C141 C142 C143 120.5(6) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C144 C143 C142 118.4(7) . . ?
C144 C143 H143 120.8 . . ?
C142 C143 H143 120.8 . . ?
C145 C144 C143 121.4(6) . . ?
C145 C144 H144 119.3 . . ?
C143 C144 H144 119.3 . . ?
C144 C145 C146 120.1(7) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C141 C146 C145 119.4(7) . . ?
C141 C146 H146 120.3 . . ?
C145 C146 H146 120.3 . . ?
C156 C151 C152 120.8(7) . . ?
C156 C151 P12 119.7(5) . . ?
C152 C151 P12 119.3(5) . . ?
C151 C152 C153 119.3(7) . . ?
C151 C152 H152 120.4 . . ?
C153 C152 H152 120.4 . . ?
C154 C153 C152 120.4(8) . . ?
C154 C153 H153 119.8 . . ?
C152 C153 H153 119.8 . . ?
C153 C154 C155 120.4(7) . . ?
C153 C154 H154 119.8 . . ?
C155 C154 H154 119.8 . . ?
C154 C155 C156 120.1(8) . . ?
C154 C155 H155 120.0 . . ?
C156 C155 H155 120.0 . . ?
C151 C156 C155 119.0(7) . . ?
C151 C156 H156 120.5 . . ?
C155 C156 H156 120.5 . . ?
C166 C161 C162 119.1(7) . . ?
C166 C161 P12 123.4(5) . . ?
C162 C161 P12 117.6(5) . . ?
C163 C162 C161 120.9(7) . . ?
C163 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
C164 C163 C162 120.2(8) . . ?
C164 C163 H163 119.9 . . ?
C162 C163 H163 119.9 . . ?
C163 C164 C165 120.1(8) . . ?
C163 C164 H164 119.9 . . ?
C165 C164 H164 119.9 . . ?
C166 C165 C164 120.5(7) . . ?
C166 C165 H165 119.8 . . ?
C164 C165 H165 119.8 . . ?
C165 C166 C161 119.3(7) . . ?
C165 C166 H166 120.4 . . ?
C161 C166 H166 120.4 . . ?
C176 C171 C172 119.1(5) . . ?
C176 C171 C101 120.5(5) . . ?
C172 C171 C101 120.4(6) . . ?
C171 C172 C173 120.7(6) . . ?
C171 C172 H172 119.7 . . ?
C173 C172 H172 119.7 . . ?
C174 C173 C172 119.7(6) . . ?
C174 C173 H173 120.2 . . ?
C172 C173 H173 120.2 . . ?
C175 C174 C173 119.4(6) . . ?
C175 C174 C102 121.0(6) . . ?
C173 C174 C102 119.5(5) . . ?
C174 C175 C176 121.1(6) . . ?
C174 C175 H175 119.5 . . ?
C176 C175 H175 119.5 . . ?
C171 C176 C175 119.8(6) . . ?
C171 C176 H176 120.1 . . ?
C175 C176 H176 120.1 . . ?
C231 P21 C211 108.7(4) . . ?
C231 P21 C221 109.0(4) . . ?
C211 P21 C221 112.2(3) . . ?
C231 P21 C201 111.6(4) . . ?
C211 P21 C201 106.5(3) . . ?
C221 P21 C201 108.9(4) . . ?
C251 P22 C241 105.6(3) . . ?
C251 P22 C261 109.7(3) . . ?
C241 P22 C261 111.7(3) . . ?
C251 P22 C202 112.4(3) . . ?
C241 P22 C202 108.5(3) . . ?
C261 P22 C202 109.0(3) . . ?
C271 C201 P21 117.0(5) . . ?
C271 C201 H20A 108.0 . . ?
P21 C201 H20A 108.0 . . ?
C271 C201 H20B 108.0 . . ?
P21 C201 H20B 108.0 . . ?
H20A C201 H20B 107.3 . . ?
C274 C202 P22 112.9(5) . . ?
C274 C202 H20C 109.0 . . ?
P22 C202 H20C 109.0 . . ?
C274 C202 H20D 109.0 . . ?
P22 C202 H20D 109.0 . . ?
H20C C202 H20D 107.8 . . ?
C212 C211 C216 120.4(7) . . ?
C212 C211 P21 116.7(6) . . ?
C216 C211 P21 122.8(6) . . ?
C211 C212 C213 119.5(7) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 H212 120.2 . . ?
C214 C213 C212 120.5(8) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 119.6(8) . . ?
C213 C214 H214 120.2 . . ?
C215 C214 H214 120.2 . . ?
C216 C215 C214 120.2(8) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 119.8(7) . . ?
C215 C216 H216 120.1 . . ?
C211 C216 H216 120.1 . . ?
C222 C221 C226 119.7(8) . . ?
C222 C221 P21 119.8(6) . . ?
C226 C221 P21 120.4(8) . . ?
C221 C222 C223 120.6(8) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C222 C223 C224 118.5(10) . . ?
C222 C223 H223 120.7 . . ?
C224 C223 H223 120.7 . . ?
C225 C224 C223 120.1(8) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C226 C225 C224 121.2(9) . . ?
C226 C225 H225 119.4 . . ?
C224 C225 H225 119.4 . . ?
C225 C226 C221 119.9(10) . . ?
C225 C226 H226 120.1 . . ?
C221 C226 H226 120.1 . . ?
C236 C231 C232 119.6(10) . . ?
C236 C231 P21 115.6(8) . . ?
C232 C231 P21 124.4(9) . . ?
C233 C232 C231 121.6(13) . . ?
C233 C232 H232 119.2 . . ?
C231 C232 H232 119.2 . . ?
C234 C233 C232 119.6(12) . . ?
C234 C233 H233 120.2 . . ?
C232 C233 H233 120.2 . . ?
C233 C234 C235 120.7(12) . . ?
C233 C234 H234 119.6 . . ?
C235 C234 H234 119.6 . . ?
C234 C235 C236 119.2(13) . . ?
C234 C235 H235 120.4 . . ?
C236 C235 H235 120.4 . . ?
C231 C236 C235 118.8(11) . . ?
C231 C236 H236 120.6 . . ?
C235 C236 H236 120.6 . . ?
C242 C241 C246 118.4(7) . . ?
C242 C241 P22 123.2(6) . . ?
C246 C241 P22 118.2(5) . . ?
C243 C242 C241 121.1(8) . . ?
C243 C242 H242 119.5 . . ?
C241 C242 H242 119.5 . . ?
C242 C243 C244 121.0(7) . . ?
C242 C243 H243 119.5 . . ?
C244 C243 H243 119.5 . . ?
C243 C244 C245 118.9(7) . . ?
C243 C244 H244 120.5 . . ?
C245 C244 H244 120.5 . . ?
C246 C245 C244 120.6(7) . . ?
C246 C245 H245 119.7 . . ?
C244 C245 H245 119.7 . . ?
C245 C246 C241 119.9(6) . . ?
C245 C246 H246 120.0 . . ?
C241 C246 H246 120.0 . . ?
C256 C251 C252 119.6(6) . . ?
C256 C251 P22 121.5(5) . . ?
C252 C251 P22 118.4(5) . . ?
C253 C252 C251 119.0(6) . . ?
C253 C252 H252 120.5 . . ?
C251 C252 H252 120.5 . . ?
C254 C253 C252 120.4(6) . . ?
C254 C253 H253 119.8 . . ?
C252 C253 H253 119.8 . . ?
C253 C254 C255 120.7(6) . . ?
C253 C254 H254 119.6 . . ?
C255 C254 H254 119.6 . . ?
C254 C255 C256 119.0(7) . . ?
C254 C255 H255 120.5 . . ?
C256 C255 H255 120.5 . . ?
C251 C256 C255 121.1(6) . . ?
C251 C256 H256 119.5 . . ?
C255 C256 H256 119.5 . . ?
C266 C261 C262 120.4(6) . . ?
C266 C261 P22 120.9(5) . . ?
C262 C261 P22 118.7(5) . . ?
C263 C262 C261 119.8(7) . . ?
C263 C262 H262 120.1 . . ?
C261 C262 H262 120.1 . . ?
C262 C263 C264 119.8(6) . . ?
C262 C263 H263 120.1 . . ?
C264 C263 H263 120.1 . . ?
C265 C264 C263 119.8(6) . . ?
C265 C264 H264 120.1 . . ?
C263 C264 H264 120.1 . . ?
C264 C265 C266 120.6(6) . . ?
C264 C265 H265 119.7 . . ?
C266 C265 H265 119.7 . . ?
C265 C266 C261 119.5(6) . . ?
C265 C266 H266 120.2 . . ?
C261 C266 H266 120.2 . . ?
C272 C271 C276 119.1(8) . . ?
C272 C271 C201 122.4(6) . . ?
C276 C271 C201 118.4(8) . . ?
C273 C272 C271 120.8(7) . . ?
C273 C272 H272 119.6 . . ?
C271 C272 H272 119.6 . . ?
C272 C273 C274 120.8(8) . . ?
C272 C273 H273 119.6 . . ?
C274 C273 H273 119.6 . . ?
C275 C274 C273 118.7(8) . . ?
C275 C274 C202 121.9(6) . . ?
C273 C274 C202 119.4(7) . . ?
C274 C275 C276 121.1(7) . . ?
C274 C275 H275 119.4 . . ?
C276 C275 H275 119.4 . . ?
C271 C276 C275 119.4(8) . . ?
C271 C276 H276 120.3 . . ?
C275 C276 H276 120.3 . . ?
C321 P31 C311 111.3(3) . . ?
C321 P31 C331 108.7(3) . . ?
C311 P31 C331 108.3(3) . . ?
C321 P31 C301 111.7(3) . . ?
C311 P31 C301 106.1(2) . . ?
C331 P31 C301 110.7(3) . . ?
C341 P32 C361 108.0(3) . . ?
C341 P32 C351 109.2(3) . . ?
C361 P32 C351 110.8(3) . . ?
C341 P32 C302 110.1(3) . . ?
C361 P32 C302 109.9(2) . . ?
C351 P32 C302 108.8(3) . . ?
C371 C301 P31 116.0(4) . . ?
C371 C301 H30A 108.3 . . ?
P31 C301 H30A 108.3 . . ?
C371 C301 H30B 108.3 . . ?
P31 C301 H30B 108.3 . . ?
H30A C301 H30B 107.4 . . ?
C374 C302 P32 111.2(4) . . ?
C374 C302 H30C 109.4 . . ?
P32 C302 H30C 109.4 . . ?
C374 C302 H30D 109.4 . . ?
P32 C302 H30D 109.4 . . ?
H30C C302 H30D 108.0 . . ?
C312 C311 C316 119.9(5) . . ?
C312 C311 P31 120.1(4) . . ?
C316 C311 P31 120.0(4) . . ?
C313 C312 C311 118.7(6) . . ?
C313 C312 H312 120.6 . . ?
C311 C312 H312 120.6 . . ?
C314 C313 C312 121.1(5) . . ?
C314 C313 H313 119.4 . . ?
C312 C313 H313 119.4 . . ?
C313 C314 C315 120.0(5) . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C316 C315 C314 120.3(6) . . ?
C316 C315 H315 119.8 . . ?
C314 C315 H315 119.8 . . ?
C315 C316 C311 119.8(5) . . ?
C315 C316 H316 120.1 . . ?
C311 C316 H316 120.1 . . ?
C326 C321 C322 119.3(6) . . ?
C326 C321 P31 120.0(5) . . ?
C322 C321 P31 120.6(5) . . ?
C321 C322 C323 119.5(6) . . ?
C321 C322 H322 120.2 . . ?
C323 C322 H322 120.2 . . ?
C324 C323 C322 121.0(6) . . ?
C324 C323 H323 119.5 . . ?
C322 C323 H323 119.5 . . ?
C325 C324 C323 119.5(6) . . ?
C325 C324 H324 120.3 . . ?
C323 C324 H324 120.3 . . ?
C324 C325 C326 120.0(6) . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C321 C326 C325 120.7(6) . . ?
C321 C326 H326 119.7 . . ?
C325 C326 H326 119.7 . . ?
C332 C331 C336 119.8(5) . . ?
C332 C331 P31 121.0(4) . . ?
C336 C331 P31 119.1(4) . . ?
C333 C332 C331 120.1(6) . . ?
C333 C332 H332 120.0 . . ?
C331 C332 H332 120.0 . . ?
C332 C333 C334 119.6(5) . . ?
C332 C333 H333 120.2 . . ?
C334 C333 H333 120.2 . . ?
C335 C334 C333 120.8(5) . . ?
C335 C334 H334 119.6 . . ?
C333 C334 H334 119.6 . . ?
C336 C335 C334 119.5(6) . . ?
C336 C335 H335 120.3 . . ?
C334 C335 H335 120.3 . . ?
C335 C336 C331 120.2(5) . . ?
C335 C336 H336 119.9 . . ?
C331 C336 H336 119.9 . . ?
C346 C341 C342 119.7(5) . . ?
C346 C341 P32 118.4(4) . . ?
C342 C341 P32 121.8(4) . . ?
C343 C342 C341 119.8(5) . . ?
C343 C342 H342 120.1 . . ?
C341 C342 H342 120.1 . . ?
C342 C343 C344 120.6(6) . . ?
C342 C343 H343 119.7 . . ?
C344 C343 H343 119.7 . . ?
C345 C344 C343 120.2(6) . . ?
C345 C344 H344 119.9 . . ?
C343 C344 H344 119.9 . . ?
C344 C345 C346 120.2(5) . . ?
C344 C345 H345 119.9 . . ?
C346 C345 H345 119.9 . . ?
C345 C346 C341 119.5(5) . . ?
C345 C346 H346 120.3 . . ?
C341 C346 H346 120.3 . . ?
C352 C351 C356 120.5(5) . . ?
C352 C351 P32 117.6(4) . . ?
C356 C351 P32 121.9(5) . . ?
C353 C352 C351 119.5(5) . . ?
C353 C352 H352 120.3 . . ?
C351 C352 H352 120.3 . . ?
C354 C353 C352 119.5(6) . . ?
C354 C353 H353 120.3 . . ?
C352 C353 H353 120.3 . . ?
C355 C354 C353 121.3(6) . . ?
C355 C354 H354 119.3 . . ?
C353 C354 H354 119.3 . . ?
C354 C355 C356 120.2(6) . . ?
C354 C355 H355 119.9 . . ?
C356 C355 H355 119.9 . . ?
C355 C356 C351 119.0(6) . . ?
C355 C356 H356 120.5 . . ?
C351 C356 H356 120.5 . . ?
C366 C361 C362 120.7(6) . . ?
C366 C361 P32 119.4(5) . . ?
C362 C361 P32 119.9(5) . . ?
C363 C362 C361 118.0(6) . . ?
C363 C362 H362 121.0 . . ?
C361 C362 H362 121.0 . . ?
C364 C363 C362 121.3(7) . . ?
C364 C363 H363 119.4 . . ?
C362 C363 H363 119.4 . . ?
C365 C364 C363 120.3(7) . . ?
C365 C364 H364 119.9 . . ?
C363 C364 H364 119.9 . . ?
C364 C365 C366 120.3(7) . . ?
C364 C365 H365 119.9 . . ?
C366 C365 H365 119.9 . . ?
C361 C366 C365 119.5(7) . . ?
C361 C366 H366 120.2 . . ?
C365 C366 H366 120.2 . . ?
C372 C371 C376 119.0(5) . . ?
C372 C371 C301 119.3(5) . . ?
C376 C371 C301 121.3(5) . . ?
C373 C372 C371 120.6(5) . . ?
C373 C372 H372 119.7 . . ?
C371 C372 H372 119.7 . . ?
C372 C373 C374 121.1(5) . . ?
C372 C373 H373 119.4 . . ?
C374 C373 H373 119.4 . . ?
C373 C374 C375 118.8(5) . . ?
C373 C374 C302 119.9(5) . . ?
C375 C374 C302 121.3(5) . . ?
C374 C375 C376 120.4(5) . . ?
C374 C375 H375 119.8 . . ?
C376 C375 H375 119.8 . . ?
C371 C376 C375 120.0(5) . . ?
C371 C376 H376 120.0 . . ?
C375 C376 H376 120.0 . . ?
C431 P41 C421 111.6(3) . . ?
C431 P41 C411 109.3(3) . . ?
C421 P41 C411 109.5(3) . . ?
C431 P41 C401 108.2(3) . . ?
C421 P41 C401 109.6(3) . . ?
C411 P41 C401 108.6(3) . . ?
C471 C401 P41 114.1(4) . . ?
C471 C401 H40A 108.7 . . ?
P41 C401 H40A 108.7 . . ?
C471 C401 H40B 108.7 . . ?
P41 C401 H40B 108.7 . . ?
H40A C401 H40B 107.6 . . ?
C416 C411 C412 119.6(5) . . ?
C416 C411 P41 119.5(5) . . ?
C412 C411 P41 120.8(4) . . ?
C413 C412 C411 119.6(6) . . ?
C413 C412 H412 120.2 . . ?
C411 C412 H412 120.2 . . ?
C414 C413 C412 120.4(6) . . ?
C414 C413 H413 119.8 . . ?
C412 C413 H413 119.8 . . ?
C415 C414 C413 120.0(6) . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 119.9(6) . . ?
C414 C415 H415 120.1 . . ?
C416 C415 H415 120.1 . . ?
C415 C416 C411 120.4(6) . . ?
C415 C416 H416 119.8 . . ?
C411 C416 H416 119.8 . . ?
C422 C421 C426 120.2(6) . . ?
C422 C421 P41 118.6(5) . . ?
C426 C421 P41 121.2(5) . . ?
C423 C422 C421 119.9(6) . . ?
C423 C422 H422 120.1 . . ?
C421 C422 H422 120.1 . . ?
C424 C423 C422 120.2(6) . . ?
C424 C423 H423 119.9 . . ?
C422 C423 H423 119.9 . . ?
C423 C424 C425 120.8(6) . . ?
C423 C424 H424 119.6 . . ?
C425 C424 H424 119.6 . . ?
C426 C425 C424 119.3(6) . . ?
C426 C425 H425 120.3 . . ?
C424 C425 H425 120.3 . . ?
C425 C426 C421 119.6(6) . . ?
C425 C426 H426 120.2 . . ?
C421 C426 H426 120.2 . . ?
C436 C431 C432 118.6(6) . . ?
C436 C431 P41 119.7(4) . . ?
C432 C431 P41 121.3(5) . . ?
C433 C432 C431 120.3(6) . . ?
C433 C432 H432 119.8 . . ?
C431 C432 H432 119.8 . . ?
C432 C433 C434 120.6(6) . . ?
C432 C433 H433 119.7 . . ?
C434 C433 H433 119.7 . . ?
C435 C434 C433 119.8(6) . . ?
C435 C434 H434 120.1 . . ?
C433 C434 H434 120.1 . . ?
C436 C435 C434 119.9(6) . . ?
C436 C435 H435 120.0 . . ?
C434 C435 H435 120.0 . . ?
C435 C436 C431 120.8(6) . . ?
C435 C436 H436 119.6 . . ?
C431 C436 H436 119.6 . . ?
C473 C471 C472 118.6(5) 2_665 . ?
C473 C471 C401 120.7(5) 2_665 . ?
C472 C471 C401 120.7(6) . . ?
C473 C472 C471 120.9(6) . . ?
C473 C472 H472 119.5 . . ?
C471 C472 H472 119.5 . . ?
C471 C473 C472 120.4(6) 2_665 . ?
C471 C473 H473 119.8 2_665 . ?
C472 C473 H473 119.8 . . ?
C451 P42 C441 109.7(3) . . ?
C451 P42 C461 110.7(3) . . ?
C441 P42 C461 110.3(3) . . ?
C451 P42 C402 108.7(3) . . ?
C441 P42 C402 108.6(3) . . ?
C461 P42 C402 108.7(3) . . ?
C474 C402 P42 113.6(4) . . ?
C474 C402 H40C 108.9 . . ?
P42 C402 H40C 108.9 . . ?
C474 C402 H40D 108.9 . . ?
P42 C402 H40D 108.9 . . ?
H40C C402 H40D 107.7 . . ?
C446 C441 C442 119.8(6) . . ?
C446 C441 P42 118.9(5) . . ?
C442 C441 P42 121.2(5) . . ?
C443 C442 C441 119.6(6) . . ?
C443 C442 H442 120.2 . . ?
C441 C442 H442 120.2 . . ?
C442 C443 C444 120.6(6) . . ?
C442 C443 H443 119.7 . . ?
C444 C443 H443 119.7 . . ?
C445 C444 C443 119.5(6) . . ?
C445 C444 H444 120.2 . . ?
C443 C444 H444 120.2 . . ?
C444 C445 C446 120.9(6) . . ?
C444 C445 H445 119.6 . . ?
C446 C445 H445 119.6 . . ?
C445 C446 C441 119.6(6) . . ?
C445 C446 H446 120.2 . . ?
C441 C446 H446 120.2 . . ?
C452 C451 C456 119.3(6) . . ?
C452 C451 P42 118.4(4) . . ?
C456 C451 P42 122.3(5) . . ?
C451 C452 C453 121.4(6) . . ?
C451 C452 H452 119.3 . . ?
C453 C452 H452 119.3 . . ?
C452 C453 C454 118.9(6) . . ?
C452 C453 H453 120.6 . . ?
C454 C453 H453 120.6 . . ?
C455 C454 C453 121.0(6) . . ?
C455 C454 H454 119.5 . . ?
C453 C454 H454 119.5 . . ?
C454 C455 C456 120.1(6) . . ?
C454 C455 H455 120.0 . . ?
C456 C455 H455 120.0 . . ?
C455 C456 C451 119.3(6) . . ?
C455 C456 H456 120.3 . . ?
C451 C456 H456 120.3 . . ?
C462 C461 C466 121.3(6) . . ?
C462 C461 P42 120.6(5) . . ?
C466 C461 P42 118.1(5) . . ?
C461 C462 C463 118.9(7) . . ?
C461 C462 H462 120.5 . . ?
C463 C462 H462 120.5 . . ?
C464 C463 C462 120.6(7) . . ?
C464 C463 H463 119.7 . . ?
C462 C463 H463 119.7 . . ?
C465 C464 C463 120.6(6) . . ?
C465 C464 H464 119.7 . . ?
C463 C464 H464 119.7 . . ?
C464 C465 C466 120.5(7) . . ?
C464 C465 H465 119.7 . . ?
C466 C465 H465 119.7 . . ?
C465 C466 C461 118.1(6) . . ?
C465 C466 H466 121.0 . . ?
C461 C466 H466 121.0 . . ?
C475 C474 C476 118.6(5) . 2_656 ?
C475 C474 C402 121.8(5) . . ?
C476 C474 C402 119.6(5) 2_656 . ?
C476 C475 C474 120.3(5) . . ?
C476 C475 H475 119.8 . . ?
C474 C475 H475 119.8 . . ?
C475 C476 C474 121.0(5) . 2_656 ?
C475 C476 H476 119.5 . . ?
C474 C476 H476 119.5 2_656 . ?

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
O1A C11A C12A C13A 174.9(5) . . . . ?
C16A C11A C12A C13A -4.0(8) . . . . ?
O1A C11A C12A C1A -10.8(8) . . . . ?
C16A C11A C12A C1A 170.3(5) . . . . ?
C11A C12A C13A C14A 1.6(8) . . . . ?
C1A C12A C13A C14A -172.8(5) . . . . ?
C12A C13A C14A C15A 1.1(8) . . . . ?
C12A C13A C14A S1A -176.1(4) . . . . ?
C13A C14A C15A C16A -1.4(8) . . . . ?
S1A C14A C15A C16A 175.8(4) . . . . ?
C14A C15A C16A C11A -0.9(8) . . . . ?
C14A C15A C16A C4A -179.8(5) . . . . ?
O1A C11A C16A C15A -175.2(5) . . . . ?
C12A C11A C16A C15A 3.6(8) . . . . ?
O1A C11A C16A C4A 3.6(8) . . . . ?
C12A C11A C16A C4A -177.5(5) . . . . ?
C15A C14A S1A O13A 16.7(5) . . . . ?
C13A C14A S1A O13A -166.1(5) . . . . ?
C15A C14A S1A O12A -105.8(5) . . . . ?
C13A C14A S1A O12A 71.4(5) . . . . ?
C15A C14A S1A O11A 137.7(5) . . . . ?
C13A C14A S1A O11A -45.1(5) . . . . ?
O13A S1A O11A Gd1 -119.5(4) . . . . ?
O12A S1A O11A Gd1 9.8(5) . . . . ?
C14A S1A O11A Gd1 123.7(4) . . . . ?
C13A C12A C1A C26A 81.0(7) . . . . ?
C11A C12A C1A C26A -93.3(6) . . . . ?
O2A C21A C22A C23A 176.3(5) . . . . ?
C26A C21A C22A C23A 0.9(7) . . . . ?
O2A C21A C22A C2A -1.8(7) . . . . ?
C26A C21A C22A C2A -177.2(5) . . . . ?
C21A C22A C23A C24A -2.3(7) . . . . ?
C2A C22A C23A C24A 175.9(5) . . . . ?
C22A C23A C24A C25A 1.6(7) . . . . ?
C22A C23A C24A S2A -179.2(4) . . . . ?
C23A C24A C25A C26A 0.5(7) . . . . ?
S2A C24A C25A C26A -178.8(4) . . . . ?
C24A C25A C26A C21A -1.8(7) . . . . ?
C24A C25A C26A C1A 174.4(5) . . . . ?
O2A C21A C26A C25A -174.3(4) . . . . ?
C22A C21A C26A C25A 1.2(7) . . . . ?
O2A C21A C26A C1A 9.4(7) . . . . ?
C22A C21A C26A C1A -175.1(5) . . . . ?
C12A C1A C26A C25A -85.1(6) . . . . ?
C12A C1A C26A C21A 91.1(6) . . . . ?
C23A C24A S2A O23A 29.1(5) . . . . ?
C25A C24A S2A O23A -151.7(4) . . . . ?
C23A C24A S2A O22A -91.0(5) . . . . ?
C25A C24A S2A O22A 88.2(4) . . . . ?
C23A C24A S2A O21A 148.9(4) . . . . ?
C25A C24A S2A O21A -31.8(5) . . . . ?
C23A C22A C2A C36A 92.8(6) . . . . ?
C21A C22A C2A C36A -89.1(6) . . . . ?
O3A C31A C32A C33A -177.4(5) . . . . ?
C36A C31A C32A C33A 3.3(8) . . . . ?
O3A C31A C32A C3A -2.8(7) . . . . ?
C36A C31A C32A C3A 177.9(5) . . . . ?
C31A C32A C33A C34A -1.7(8) . . . . ?
C3A C32A C33A C34A -176.4(5) . . . . ?
C32A C33A C34A C35A -0.4(8) . . . . ?
C32A C33A C34A S3A 177.6(4) . . . . ?
C33A C34A C35A C36A 1.0(8) . . . . ?
S3A C34A C35A C36A -177.0(4) . . . . ?
C34A C35A C36A C31A 0.6(8) . . . . ?
C34A C35A C36A C2A 177.8(5) . . . . ?
O3A C31A C36A C35A 178.0(5) . . . . ?
C32A C31A C36A C35A -2.7(8) . . . . ?
O3A C31A C36A C2A 0.8(8) . . . . ?
C32A C31A C36A C2A -179.9(5) . . . . ?
C22A C2A C36A C35A -95.3(6) . . . . ?
C22A C2A C36A C31A 81.9(6) . . . . ?
C33A C34A S3A O31A -168.2(4) . . . . ?
C35A C34A S3A O31A 9.8(5) . . . . ?
C33A C34A S3A O33A 69.8(5) . . . . ?
C35A C34A S3A O33A -112.3(5) . . . . ?
C33A C34A S3A O32A -47.9(5) . . . . ?
C35A C34A S3A O32A 130.1(5) . . . . ?
C33A C32A C3A C46A 87.6(6) . . . . ?
C31A C32A C3A C46A -87.1(6) . . . . ?
O4A C41A C42A C43A 179.9(5) . . . . ?
C46A C41A C42A C43A 2.3(8) . . . . ?
O4A C41A C42A C4A -0.1(8) . . . . ?
C46A C41A C42A C4A -177.7(5) . . . . ?
C41A C42A C43A C44A 0.3(8) . . . . ?
C4A C42A C43A C44A -179.7(5) . . . . ?
C42A C43A C44A C45A -2.4(8) . . . . ?
C42A C43A C44A S4A -179.3(4) . . . . ?
C43A C44A C45A C46A 1.9(9) . . . . ?
S4A C44A C45A C46A 178.9(4) . . . . ?
C44A C45A C46A C41A 0.7(8) . . . . ?
C44A C45A C46A C3A 177.7(5) . . . . ?
O4A C41A C46A C45A 179.6(5) . . . . ?
C42A C41A C46A C45A -2.8(8) . . . . ?
O4A C41A C46A C3A 2.7(8) . . . . ?
C42A C41A C46A C3A -179.8(5) . . . . ?
C32A C3A C46A C45A -92.0(6) . . . . ?
C32A C3A C46A C41A 85.0(6) . . . . ?
C43A C44A S4A O42A -49.5(6) . . . . ?
C45A C44A S4A O42A 133.6(5) . . . . ?
C43A C44A S4A O41A -169.9(5) . . . . ?
C45A C44A S4A O41A 13.2(5) . . . . ?
C43A C44A S4A O43A 70.8(5) . . . . ?
C45A C44A S4A O43A -106.1(5) . . . . ?
C15A C16A C4A C42A -91.4(6) . . . . ?
C11A C16A C4A C42A 89.8(6) . . . . ?
C43A C42A C4A C16A 101.1(6) . . . . ?
C41A C42A C4A C16A -78.9(7) . . . . ?
O1B C11B C12B C13B 179.5(5) . . . . ?
C16B C11B C12B C13B -0.3(9) . . . . ?
O1B C11B C12B C1B -7.9(9) . . . . ?
C16B C11B C12B C1B 172.3(6) . . . . ?
C11B C12B C13B C14B 1.5(9) . . . . ?
C1B C12B C13B C14B -171.1(6) . . . . ?
C12B C13B C14B C15B -0.8(10) . . . . ?
C12B C13B C14B S1B 173.8(5) . . . . ?
C13B C14B C15B C16B -1.1(10) . . . . ?
S1B C14B C15B C16B -175.6(5) . . . . ?
C14B C15B C16B C11B 2.2(9) . . . . ?
C14B C15B C16B C4B -178.6(5) . . . . ?
O1B C11B C16B C15B 178.7(5) . . . . ?
C12B C11B C16B C15B -1.5(9) . . . . ?
O1B C11B C16B C4B -0.5(8) . . . . ?
C12B C11B C16B C4B 179.3(5) . . . . ?
C13B C14B S1B O12B 130.8(5) . . . . ?
C15B C14B S1B O12B -54.5(6) . . . . ?
C13B C14B S1B O13B -110.7(5) . . . . ?
C15B C14B S1B O13B 64.0(6) . . . . ?
C13B C14B S1B O11B 9.9(6) . . . . ?
C15B C14B S1B O11B -175.4(5) . . . . ?
C13B C12B C1B C26B 87.2(7) . . . . ?
C11B C12B C1B C26B -85.3(7) . . . . ?
O2B C21B C22B C23B 178.4(6) . . . . ?
C26B C21B C22B C23B -0.6(9) . . . . ?
O2B C21B C22B C2B -2.4(9) . . . . ?
C26B C21B C22B C2B 178.6(5) . . . . ?
C21B C22B C23B C24B -2.1(10) . . . . ?
C2B C22B C23B C24B 178.7(6) . . . . ?
C22B C23B C24B C25B 2.3(10) . . . . ?
C22B C23B C24B S2B -178.8(5) . . . . ?
C23B C24B C25B C26B 0.2(10) . . . . ?
S2B C24B C25B C26B -178.6(5) . . . . ?
C24B C25B C26B C21B -2.9(10) . . . . ?
C24B C25B C26B C1B 172.3(6) . . . . ?
O2B C21B C26B C25B -176.0(6) . . . . ?
C22B C21B C26B C25B 3.1(9) . . . . ?
O2B C21B C26B C1B 9.0(9) . . . . ?
C22B C21B C26B C1B -171.9(6) . . . . ?
C12B C1B C26B C25B -72.5(7) . . . . ?
C12B C1B C26B C21B 102.5(7) . . . . ?
C23B C24B S2B O21B 165.1(6) . . . . ?
C25B C24B S2B O21B -16.1(7) . . . . ?
C23B C24B S2B O22B -73.7(6) . . . . ?
C25B C24B S2B O22B 105.2(6) . . . . ?
C23B C24B S2B O23B 44.8(6) . . . . ?
C25B C24B S2B O23B -136.3(6) . . . . ?
C23B C22B C2B C36B 75.7(8) . . . . ?
C21B C22B C2B C36B -103.4(7) . . . . ?
O3B C31B C32B C33B -176.9(5) . . . . ?
C36B C31B C32B C33B 2.6(8) . . . . ?
O3B C31B C32B C3B 3.4(8) . . . . ?
C36B C31B C32B C3B -177.1(5) . . . . ?
C31B C32B C33B C34B -2.6(8) . . . . ?
C3B C32B C33B C34B 177.1(5) . . . . ?
C32B C33B C34B C35B 1.0(8) . . . . ?
C32B C33B C34B S3B -178.8(4) . . . . ?
C33B C34B C35B C36B 0.7(8) . . . . ?
S3B C34B C35B C36B -179.5(4) . . . . ?
C34B C35B C36B C31B -0.7(9) . . . . ?
C34B C35B C36B C2B 176.1(5) . . . . ?
O3B C31B C36B C35B 178.5(5) . . . . ?
C32B C31B C36B C35B -0.9(8) . . . . ?
O3B C31B C36B C2B 1.7(8) . . . . ?
C32B C31B C36B C2B -177.8(5) . . . . ?
C22B C2B C36B C35B -99.0(7) . . . . ?
C22B C2B C36B C31B 77.9(7) . . . . ?
C33B C34B S3B O33B -127.6(5) . . . . ?
C35B C34B S3B O33B 52.6(6) . . . . ?
C33B C34B S3B O34B 154.6(8) . . . . ?
C35B C34B S3B O34B -25.2(8) . . . . ?
C33B C34B S3B O36B 26.2(8) . . . . ?
C35B C34B S3B O36B -153.6(8) . . . . ?
C33B C34B S3B O31B 0.9(6) . . . . ?
C35B C34B S3B O31B -178.9(5) . . . . ?
C33B C34B S3B O32B 114.2(5) . . . . ?
C35B C34B S3B O32B -65.6(5) . . . . ?
C33B C34B S3B O35B -89.7(7) . . . . ?
C35B C34B S3B O35B 90.5(7) . . . . ?
C33B C32B C3B C46B 93.2(6) . . . . ?
C31B C32B C3B C46B -87.1(6) . . . . ?
O4B C41B C42B C43B 178.0(5) . . . . ?
C46B C41B C42B C43B -1.4(8) . . . . ?
O4B C41B C42B C4B -1.2(8) . . . . ?
C46B C41B C42B C4B 179.4(5) . . . . ?
C41B C42B C43B C44B -0.1(9) . . . . ?
C4B C42B C43B C44B 179.2(5) . . . . ?
C42B C43B C44B C45B 2.0(8) . . . . ?
C42B C43B C44B S4B -170.9(4) . . . . ?
C43B C44B C45B C46B -2.5(8) . . . . ?
S4B C44B C45B C46B 170.6(4) . . . . ?
C44B C45B C46B C41B 1.1(8) . . . . ?
C44B C45B C46B C3B -179.3(5) . . . . ?
O4B C41B C46B C45B -178.5(5) . . . . ?
C42B C41B C46B C45B 0.9(8) . . . . ?
O4B C41B C46B C3B 1.9(8) . . . . ?
C42B C41B C46B C3B -178.7(5) . . . . ?
C32B C3B C46B C45B -90.9(6) . . . . ?
C32B C3B C46B C41B 88.6(7) . . . . ?
C45B C44B S4B O43B 45.0(5) . . . . ?
C43B C44B S4B O43B -142.0(5) . . . . ?
C45B C44B S4B O41B 167.0(5) . . . . ?
C43B C44B S4B O41B -20.1(5) . . . . ?
C45B C44B S4B O42B -74.5(5) . . . . ?
C43B C44B S4B O42B 98.4(5) . . . . ?
C15B C16B C4B C42B -91.0(7) . . . . ?
C11B C16B C4B C42B 88.2(7) . . . . ?
C43B C42B C4B C16B 96.7(6) . . . . ?
C41B C42B C4B C16B -84.0(7) . . . . ?
C121 P11 C101 C171 -68.2(5) . . . . ?
C131 P11 C101 C171 51.1(5) . . . . ?
C111 P11 C101 C171 170.1(4) . . . . ?
C161 P12 C102 C174 52.7(6) . . . . ?
C151 P12 C102 C174 -67.0(5) . . . . ?
C141 P12 C102 C174 173.6(5) . . . . ?
C121 P11 C111 C112 -120.9(5) . . . . ?
C131 P11 C111 C112 119.6(5) . . . . ?
C101 P11 C111 C112 0.3(6) . . . . ?
C121 P11 C111 C116 60.5(6) . . . . ?
C131 P11 C111 C116 -59.1(5) . . . . ?
C101 P11 C111 C116 -178.4(5) . . . . ?
C116 C111 C112 C113 0.9(9) . . . . ?
P11 C111 C112 C113 -177.7(5) . . . . ?
C111 C112 C113 C114 -1.3(10) . . . . ?
C112 C113 C114 C115 0.7(11) . . . . ?
C113 C114 C115 C116 0.3(10) . . . . ?
C114 C115 C116 C111 -0.7(10) . . . . ?
C112 C111 C116 C115 0.1(10) . . . . ?
P11 C111 C116 C115 178.8(5) . . . . ?
C131 P11 C121 C126 33.6(5) . . . . ?
C101 P11 C121 C126 153.3(5) . . . . ?
C111 P11 C121 C126 -86.2(5) . . . . ?
C131 P11 C121 C122 -147.0(5) . . . . ?
C101 P11 C121 C122 -27.2(6) . . . . ?
C111 P11 C121 C122 93.2(5) . . . . ?
C126 C121 C122 C123 -1.1(9) . . . . ?
P11 C121 C122 C123 179.4(5) . . . . ?
C121 C122 C123 C124 1.0(9) . . . . ?
C122 C123 C124 C125 -0.4(9) . . . . ?
C123 C124 C125 C126 -0.1(10) . . . . ?
C122 C121 C126 C125 0.6(9) . . . . ?
P11 C121 C126 C125 -179.9(5) . . . . ?
C124 C125 C126 C121 0.0(10) . . . . ?
C121 P11 C131 C132 37.8(6) . . . . ?
C101 P11 C131 C132 -82.3(6) . . . . ?
C111 P11 C131 C132 158.8(5) . . . . ?
C121 P11 C131 C136 -150.6(5) . . . . ?
C101 P11 C131 C136 89.3(5) . . . . ?
C111 P11 C131 C136 -29.5(6) . . . . ?
C136 C131 C132 C133 0.1(10) . . . . ?
P11 C131 C132 C133 171.6(6) . . . . ?
C131 C132 C133 C134 -0.8(12) . . . . ?
C132 C133 C134 C135 1.7(13) . . . . ?
C133 C134 C135 C136 -1.9(12) . . . . ?
C134 C135 C136 C131 1.1(10) . . . . ?
C132 C131 C136 C135 -0.2(9) . . . . ?
P11 C131 C136 C135 -171.8(5) . . . . ?
C161 P12 C141 C142 118.5(6) . . . . ?
C151 P12 C141 C142 -122.3(6) . . . . ?
C102 P12 C141 C142 -2.0(6) . . . . ?
C161 P12 C141 C146 -61.0(7) . . . . ?
C151 P12 C141 C146 58.2(7) . . . . ?
C102 P12 C141 C146 178.5(6) . . . . ?
C146 C141 C142 C143 -1.9(10) . . . . ?
P12 C141 C142 C143 178.6(5) . . . . ?
C141 C142 C143 C144 2.5(10) . . . . ?
C142 C143 C144 C145 -1.3(11) . . . . ?
C143 C144 C145 C146 -0.5(12) . . . . ?
C142 C141 C146 C145 0.1(11) . . . . ?
P12 C141 C146 C145 179.6(6) . . . . ?
C144 C145 C146 C141 1.2(13) . . . . ?
C161 P12 C151 C156 24.1(6) . . . . ?
C141 P12 C151 C156 -96.9(6) . . . . ?
C102 P12 C151 C156 145.4(5) . . . . ?
C161 P12 C151 C152 -160.1(5) . . . . ?
C141 P12 C151 C152 78.8(6) . . . . ?
C102 P12 C151 C152 -38.9(6) . . . . ?
C156 C151 C152 C153 -1.4(10) . . . . ?
P12 C151 C152 C153 -177.1(5) . . . . ?
C151 C152 C153 C154 1.5(11) . . . . ?
C152 C153 C154 C155 -0.6(11) . . . . ?
C153 C154 C155 C156 -0.3(11) . . . . ?
C152 C151 C156 C155 0.5(10) . . . . ?
P12 C151 C156 C155 176.1(5) . . . . ?
C154 C155 C156 C151 0.4(10) . . . . ?
C151 P12 C161 C166 -123.8(6) . . . . ?
C141 P12 C161 C166 -3.6(7) . . . . ?
C102 P12 C161 C166 114.7(6) . . . . ?
C151 P12 C161 C162 57.4(7) . . . . ?
C141 P12 C161 C162 177.6(6) . . . . ?
C102 P12 C161 C162 -64.1(7) . . . . ?
C166 C161 C162 C163 1.0(12) . . . . ?
P12 C161 C162 C163 179.9(7) . . . . ?
C161 C162 C163 C164 -1.0(14) . . . . ?
C162 C163 C164 C165 1.5(14) . . . . ?
C163 C164 C165 C166 -1.9(13) . . . . ?
C164 C165 C166 C161 1.9(12) . . . . ?
C162 C161 C166 C165 -1.4(11) . . . . ?
P12 C161 C166 C165 179.8(6) . . . . ?
P11 C101 C171 C176 -79.9(6) . . . . ?
P11 C101 C171 C172 99.3(6) . . . . ?
C176 C171 C172 C173 2.7(10) . . . . ?
C101 C171 C172 C173 -176.5(6) . . . . ?
C171 C172 C173 C174 1.1(10) . . . . ?
C172 C173 C174 C175 -3.5(10) . . . . ?
C172 C173 C174 C102 177.9(6) . . . . ?
P12 C102 C174 C175 85.7(7) . . . . ?
P12 C102 C174 C173 -95.7(6) . . . . ?
C173 C174 C175 C176 2.2(10) . . . . ?
C102 C174 C175 C176 -179.3(6) . . . . ?
C172 C171 C176 C175 -4.1(9) . . . . ?
C101 C171 C176 C175 175.1(6) . . . . ?
C174 C175 C176 C171 1.7(10) . . . . ?
C231 P21 C201 C271 66.3(8) . . . . ?
C211 P21 C201 C271 -175.2(6) . . . . ?
C221 P21 C201 C271 -54.0(7) . . . . ?
C251 P22 C202 C274 -71.1(5) . . . . ?
C241 P22 C202 C274 172.5(5) . . . . ?
C261 P22 C202 C274 50.7(6) . . . . ?
C231 P21 C211 C212 65.5(7) . . . . ?
C221 P21 C211 C212 -173.9(6) . . . . ?
C201 P21 C211 C212 -54.9(7) . . . . ?
C231 P21 C211 C216 -112.9(7) . . . . ?
C221 P21 C211 C216 7.7(8) . . . . ?
C201 P21 C211 C216 126.7(7) . . . . ?
C216 C211 C212 C213 0.4(12) . . . . ?
P21 C211 C212 C213 -178.0(6) . . . . ?
C211 C212 C213 C214 -1.0(12) . . . . ?
C212 C213 C214 C215 1.5(12) . . . . ?
C213 C214 C215 C216 -1.5(12) . . . . ?
C214 C215 C216 C211 0.9(13) . . . . ?
C212 C211 C216 C215 -0.3(12) . . . . ?
P21 C211 C216 C215 178.0(6) . . . . ?
C231 P21 C221 C222 171.8(7) . . . . ?
C211 P21 C221 C222 51.4(8) . . . . ?
C201 P21 C221 C222 -66.2(7) . . . . ?
C231 P21 C221 C226 -11.5(9) . . . . ?
C211 P21 C221 C226 -132.0(7) . . . . ?
C201 P21 C221 C226 110.5(8) . . . . ?
C226 C221 C222 C223 -0.2(12) . . . . ?
P21 C221 C222 C223 176.5(6) . . . . ?
C221 C222 C223 C224 -0.7(12) . . . . ?
C222 C223 C224 C225 0.0(13) . . . . ?
C223 C224 C225 C226 1.6(15) . . . . ?
C224 C225 C226 C221 -2.5(15) . . . . ?
C222 C221 C226 C225 1.8(13) . . . . ?
P21 C221 C226 C225 -174.9(7) . . . . ?
C211 P21 C231 C236 46.2(10) . . . . ?
C221 P21 C231 C236 -76.4(10) . . . . ?
C201 P21 C231 C236 163.4(9) . . . . ?
C211 P21 C231 C232 -141.4(9) . . . . ?
C221 P21 C231 C232 96.0(9) . . . . ?
C201 P21 C231 C232 -24.2(10) . . . . ?
C236 C231 C232 C233 -8.0(18) . . . . ?
P21 C231 C232 C233 179.8(9) . . . . ?
C231 C232 C233 C234 5(2) . . . . ?
C232 C233 C234 C235 -1(2) . . . . ?
C233 C234 C235 C236 0(2) . . . . ?
C232 C231 C236 C235 6.6(18) . . . . ?
P21 C231 C236 C235 179.4(10) . . . . ?
C234 C235 C236 C231 -3(2) . . . . ?
C251 P22 C241 C242 -131.1(6) . . . . ?
C261 P22 C241 C242 109.8(6) . . . . ?
C202 P22 C241 C242 -10.4(6) . . . . ?
C251 P22 C241 C246 44.3(6) . . . . ?
C261 P22 C241 C246 -74.9(5) . . . . ?
C202 P22 C241 C246 164.9(5) . . . . ?
C246 C241 C242 C243 -2.2(10) . . . . ?
P22 C241 C242 C243 173.1(6) . . . . ?
C241 C242 C243 C244 1.3(11) . . . . ?
C242 C243 C244 C245 0.8(11) . . . . ?
C243 C244 C245 C246 -2.0(10) . . . . ?
C244 C245 C246 C241 1.1(9) . . . . ?
C242 C241 C246 C245 1.0(9) . . . . ?
P22 C241 C246 C245 -174.6(5) . . . . ?
C241 P22 C251 C256 -97.7(6) . . . . ?
C261 P22 C251 C256 22.7(7) . . . . ?
C202 P22 C251 C256 144.2(6) . . . . ?
C241 P22 C251 C252 74.4(6) . . . . ?
C261 P22 C251 C252 -165.2(5) . . . . ?
C202 P22 C251 C252 -43.8(6) . . . . ?
C256 C251 C252 C253 1.7(10) . . . . ?
P22 C251 C252 C253 -170.5(5) . . . . ?
C251 C252 C253 C254 2.1(10) . . . . ?
C252 C253 C254 C255 -4.7(11) . . . . ?
C253 C254 C255 C256 3.3(11) . . . . ?
C252 C251 C256 C255 -3.1(11) . . . . ?
P22 C251 C256 C255 168.9(6) . . . . ?
C254 C255 C256 C251 0.6(11) . . . . ?
C251 P22 C261 C266 -129.8(5) . . . . ?
C241 P22 C261 C266 -13.2(6) . . . . ?
C202 P22 C261 C266 106.7(6) . . . . ?
C251 P22 C261 C262 52.1(6) . . . . ?
C241 P22 C261 C262 168.8(5) . . . . ?
C202 P22 C261 C262 -71.3(6) . . . . ?
C266 C261 C262 C263 -1.4(11) . . . . ?
P22 C261 C262 C263 176.6(6) . . . . ?
C261 C262 C263 C264 0.9(11) . . . . ?
C262 C263 C264 C265 0.0(11) . . . . ?
C263 C264 C265 C266 -0.2(10) . . . . ?
C264 C265 C266 C261 -0.3(10) . . . . ?
C262 C261 C266 C265 1.1(10) . . . . ?
P22 C261 C266 C265 -176.9(5) . . . . ?
P21 C201 C271 C272 70.0(10) . . . . ?
P21 C201 C271 C276 -113.4(8) . . . . ?
C276 C271 C272 C273 -1.4(11) . . . . ?
C201 C271 C272 C273 175.1(7) . . . . ?
C271 C272 C273 C274 -0.4(11) . . . . ?
C272 C273 C274 C275 0.9(10) . . . . ?
C272 C273 C274 C202 -179.6(6) . . . . ?
P22 C202 C274 C275 75.4(8) . . . . ?
P22 C202 C274 C273 -104.0(7) . . . . ?
C273 C274 C275 C276 0.3(12) . . . . ?
C202 C274 C275 C276 -179.1(7) . . . . ?
C272 C271 C276 C275 2.6(13) . . . . ?
C201 C271 C276 C275 -174.1(8) . . . . ?
C274 C275 C276 C271 -2.1(13) . . . . ?
C321 P31 C301 C371 -63.4(5) . . . . ?
C311 P31 C301 C371 175.1(4) . . . . ?
C331 P31 C301 C371 57.8(5) . . . . ?
C341 P32 C302 C374 175.9(4) . . . . ?
C361 P32 C302 C374 57.0(5) . . . . ?
C351 P32 C302 C374 -64.5(4) . . . . ?
C321 P31 C311 C312 -100.4(5) . . . . ?
C331 P31 C311 C312 140.2(5) . . . . ?
C301 P31 C311 C312 21.3(6) . . . . ?
C321 P31 C311 C316 81.0(5) . . . . ?
C331 P31 C311 C316 -38.4(6) . . . . ?
C301 P31 C311 C316 -157.3(5) . . . . ?
C316 C311 C312 C313 2.0(9) . . . . ?
P31 C311 C312 C313 -176.6(5) . . . . ?
C311 C312 C313 C314 0.2(10) . . . . ?
C312 C313 C314 C315 -2.0(10) . . . . ?
C313 C314 C315 C316 1.7(10) . . . . ?
C314 C315 C316 C311 0.5(9) . . . . ?
C312 C311 C316 C315 -2.3(9) . . . . ?
P31 C311 C316 C315 176.3(5) . . . . ?
C311 P31 C321 C326 -77.8(5) . . . . ?
C331 P31 C321 C326 41.3(6) . . . . ?
C301 P31 C321 C326 163.8(5) . . . . ?
C311 P31 C321 C322 99.2(5) . . . . ?
C331 P31 C321 C322 -141.6(5) . . . . ?
C301 P31 C321 C322 -19.2(6) . . . . ?
C326 C321 C322 C323 -2.1(9) . . . . ?
P31 C321 C322 C323 -179.2(5) . . . . ?
C321 C322 C323 C324 -0.5(10) . . . . ?
C322 C323 C324 C325 2.4(10) . . . . ?
C323 C324 C325 C326 -1.7(10) . . . . ?
C322 C321 C326 C325 2.8(9) . . . . ?
P31 C321 C326 C325 179.9(5) . . . . ?
C324 C325 C326 C321 -0.9(10) . . . . ?
C321 P31 C331 C332 29.8(5) . . . . ?
C311 P31 C331 C332 150.8(5) . . . . ?
C301 P31 C331 C332 -93.3(5) . . . . ?
C321 P31 C331 C336 -152.5(4) . . . . ?
C311 P31 C331 C336 -31.4(5) . . . . ?
C301 P31 C331 C336 84.5(5) . . . . ?
C336 C331 C332 C333 1.7(8) . . . . ?
P31 C331 C332 C333 179.5(5) . . . . ?
C331 C332 C333 C334 -0.5(9) . . . . ?
C332 C333 C334 C335 -1.0(9) . . . . ?
C333 C334 C335 C336 1.3(9) . . . . ?
C334 C335 C336 C331 0.0(9) . . . . ?
C332 C331 C336 C335 -1.5(8) . . . . ?
P31 C331 C336 C335 -179.3(4) . . . . ?
C361 P32 C341 C346 -86.1(5) . . . . ?
C351 P32 C341 C346 34.4(5) . . . . ?
C302 P32 C341 C346 153.8(5) . . . . ?
C361 P32 C341 C342 90.1(5) . . . . ?
C351 P32 C341 C342 -149.4(5) . . . . ?
C302 P32 C341 C342 -30.0(6) . . . . ?
C346 C341 C342 C343 -0.9(9) . . . . ?
P32 C341 C342 C343 -177.1(5) . . . . ?
C341 C342 C343 C344 0.4(10) . . . . ?
C342 C343 C344 C345 -0.1(10) . . . . ?
C343 C344 C345 C346 0.4(10) . . . . ?
C344 C345 C346 C341 -0.9(9) . . . . ?
C342 C341 C346 C345 1.1(9) . . . . ?
P32 C341 C346 C345 177.4(5) . . . . ?
C341 P32 C351 C352 75.0(5) . . . . ?
C361 P32 C351 C352 -166.1(4) . . . . ?
C302 P32 C351 C352 -45.1(5) . . . . ?
C341 P32 C351 C356 -103.4(5) . . . . ?
C361 P32 C351 C356 15.5(5) . . . . ?
C302 P32 C351 C356 136.5(4) . . . . ?
C356 C351 C352 C353 0.8(8) . . . . ?
P32 C351 C352 C353 -177.6(4) . . . . ?
C351 C352 C353 C354 -1.6(8) . . . . ?
C352 C353 C354 C355 0.8(9) . . . . ?
C353 C354 C355 C356 0.7(9) . . . . ?
C354 C355 C356 C351 -1.5(8) . . . . ?
C352 C351 C356 C355 0.7(8) . . . . ?
P32 C351 C356 C355 179.1(4) . . . . ?
C341 P32 C361 C366 -15.6(5) . . . . ?
C351 P32 C361 C366 -135.1(4) . . . . ?
C302 P32 C361 C366 104.6(5) . . . . ?
C341 P32 C361 C362 164.0(4) . . . . ?
C351 P32 C361 C362 44.4(5) . . . . ?
C302 P32 C361 C362 -75.9(5) . . . . ?
C366 C361 C362 C363 1.0(8) . . . . ?
P32 C361 C362 C363 -178.5(4) . . . . ?
C361 C362 C363 C364 0.0(8) . . . . ?
C362 C363 C364 C365 -1.3(9) . . . . ?
C363 C364 C365 C366 1.6(10) . . . . ?
C362 C361 C366 C365 -0.7(8) . . . . ?
P32 C361 C366 C365 178.8(4) . . . . ?
C364 C365 C366 C361 -0.6(9) . . . . ?
P31 C301 C371 C372 111.9(5) . . . . ?
P31 C301 C371 C376 -75.0(6) . . . . ?
C376 C371 C372 C373 2.1(8) . . . . ?
C301 C371 C372 C373 175.4(5) . . . . ?
C371 C372 C373 C374 0.6(8) . . . . ?
C372 C373 C374 C375 -2.7(8) . . . . ?
C372 C373 C374 C302 178.5(5) . . . . ?
P32 C302 C374 C373 -100.2(5) . . . . ?
P32 C302 C374 C375 81.0(6) . . . . ?
C373 C374 C375 C376 2.1(8) . . . . ?
C302 C374 C375 C376 -179.1(5) . . . . ?
C372 C371 C376 C375 -2.7(8) . . . . ?
C301 C371 C376 C375 -175.8(5) . . . . ?
C374 C375 C376 C371 0.6(8) . . . . ?
C431 P41 C401 C471 60.8(5) . . . . ?
C421 P41 C401 C471 -61.0(5) . . . . ?
C411 P41 C401 C471 179.4(4) . . . . ?
C431 P41 C411 C416 -80.3(5) . . . . ?
C421 P41 C411 C416 42.2(6) . . . . ?
C401 P41 C411 C416 161.8(5) . . . . ?
C431 P41 C411 C412 96.6(5) . . . . ?
C421 P41 C411 C412 -140.9(5) . . . . ?
C401 P41 C411 C412 -21.3(6) . . . . ?
C416 C411 C412 C413 0.4(10) . . . . ?
P41 C411 C412 C413 -176.5(5) . . . . ?
C411 C412 C413 C414 -0.7(10) . . . . ?
C412 C413 C414 C415 0.4(10) . . . . ?
C413 C414 C415 C416 0.1(10) . . . . ?
C414 C415 C416 C411 -0.4(10) . . . . ?
C412 C411 C416 C415 0.1(10) . . . . ?
P41 C411 C416 C415 177.1(5) . . . . ?
C431 P41 C421 C422 -159.7(4) . . . . ?
C411 P41 C421 C422 79.1(5) . . . . ?
C401 P41 C421 C422 -39.9(5) . . . . ?
C431 P41 C421 C426 20.1(5) . . . . ?
C411 P41 C421 C426 -101.0(5) . . . . ?
C401 P41 C421 C426 139.9(5) . . . . ?
C426 C421 C422 C423 -0.6(8) . . . . ?
P41 C421 C422 C423 179.2(4) . . . . ?
C421 C422 C423 C424 -0.8(8) . . . . ?
C422 C423 C424 C425 1.9(8) . . . . ?
C423 C424 C425 C426 -1.6(8) . . . . ?
C424 C425 C426 C421 0.1(9) . . . . ?
C422 C421 C426 C425 0.9(8) . . . . ?
P41 C421 C426 C425 -178.9(4) . . . . ?
C421 P41 C431 C436 -144.1(5) . . . . ?
C411 P41 C431 C436 -22.9(5) . . . . ?
C401 P41 C431 C436 95.3(5) . . . . ?
C421 P41 C431 C432 42.6(6) . . . . ?
C411 P41 C431 C432 163.8(5) . . . . ?
C401 P41 C431 C432 -78.1(5) . . . . ?
C436 C431 C432 C433 0.2(9) . . . . ?
P41 C431 C432 C433 173.7(5) . . . . ?
C431 C432 C433 C434 -0.1(10) . . . . ?
C432 C433 C434 C435 -0.4(10) . . . . ?
C433 C434 C435 C436 0.8(10) . . . . ?
C434 C435 C436 C431 -0.6(10) . . . . ?
C432 C431 C436 C435 0.1(9) . . . . ?
P41 C431 C436 C435 -173.4(5) . . . . ?
P41 C401 C471 C473 -89.0(6) . . . 2_665 ?
P41 C401 C471 C472 92.7(6) . . . . ?
C473 C471 C472 C473 -0.1(10) 2_665 . . . ?
C401 C471 C472 C473 178.2(6) . . . . ?
C471 C472 C473 C471 0.1(11) . . . 2_665 ?
C451 P42 C402 C474 -66.7(5) . . . . ?
C441 P42 C402 C474 174.0(4) . . . . ?
C461 P42 C402 C474 53.9(5) . . . . ?
C451 P42 C441 C446 33.3(6) . . . . ?
C461 P42 C441 C446 -88.9(5) . . . . ?
C402 P42 C441 C446 152.0(5) . . . . ?
C451 P42 C441 C442 -149.2(5) . . . . ?
C461 P42 C441 C442 88.5(5) . . . . ?
C402 P42 C441 C442 -30.5(6) . . . . ?
C446 C441 C442 C443 1.3(10) . . . . ?
P42 C441 C442 C443 -176.1(5) . . . . ?
C441 C442 C443 C444 -1.0(10) . . . . ?
C442 C443 C444 C445 0.6(10) . . . . ?
C443 C444 C445 C446 -0.5(10) . . . . ?
C444 C445 C446 C441 0.8(9) . . . . ?
C442 C441 C446 C445 -1.2(9) . . . . ?
P42 C441 C446 C445 176.3(5) . . . . ?
C441 P42 C451 C452 82.7(5) . . . . ?
C461 P42 C451 C452 -155.3(5) . . . . ?
C402 P42 C451 C452 -35.9(6) . . . . ?
C441 P42 C451 C456 -95.8(5) . . . . ?
C461 P42 C451 C456 26.2(6) . . . . ?
C402 P42 C451 C456 145.6(5) . . . . ?
C456 C451 C452 C453 -0.8(9) . . . . ?
P42 C451 C452 C453 -179.4(5) . . . . ?
C451 C452 C453 C454 -0.8(10) . . . . ?
C452 C453 C454 C455 0.9(10) . . . . ?
C453 C454 C455 C456 0.7(10) . . . . ?
C454 C455 C456 C451 -2.3(10) . . . . ?
C452 C451 C456 C455 2.4(9) . . . . ?
P42 C451 C456 C455 -179.1(5) . . . . ?
C451 P42 C461 C462 31.6(6) . . . . ?
C441 P42 C461 C462 153.2(5) . . . . ?
C402 P42 C461 C462 -87.8(5) . . . . ?
C451 P42 C461 C466 -149.8(5) . . . . ?
C441 P42 C461 C466 -28.2(6) . . . . ?
C402 P42 C461 C466 90.9(5) . . . . ?
C466 C461 C462 C463 0.6(9) . . . . ?
P42 C461 C462 C463 179.2(5) . . . . ?
C461 C462 C463 C464 -1.4(10) . . . . ?
C462 C463 C464 C465 0.7(11) . . . . ?
C463 C464 C465 C466 0.8(10) . . . . ?
C464 C465 C466 C461 -1.6(9) . . . . ?
C462 C461 C466 C465 0.9(9) . . . . ?
P42 C461 C466 C465 -177.8(5) . . . . ?
P42 C402 C474 C475 89.9(6) . . . . ?
P42 C402 C474 C476 -88.6(6) . . . 2_656 ?
C476 C474 C475 C476 -1.1(9) 2_656 . . . ?
C402 C474 C475 C476 -179.6(5) . . . . ?
C474 C475 C476 C474 1.1(9) . . . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O4A 0.85 1.71 2.557(6) 176.8 . yes
O2A H2A O3A 0.85 1.67 2.523(6) 178.0 . yes
O4A H4A^b O3A 0.85 1.65 2.500(5) 172.2 . yes
O1B H1B^a O4B 0.85 1.71 2.558(6) 174.3 . yes
O2B H2B O3B 0.85 1.91 2.725(6) 159.8 . yes
O4B H4B^b O1B 0.85 1.72 2.558(6) 169.1 . yes
O01W H01Y O12A 0.85 1.90 2.708(4) 157.3 . yes
O01W H01Y O11A 0.85 2.32 2.894(4) 124.8 . yes
O01W H01Z O11B 0.85 1.98 2.801(5) 162.7 . yes
O02W H02Y O43A 0.85 1.90 2.721(4) 163.0 1_455 yes
O02W H02Z O34W^a 0.85 1.89 2.634(13) 146.1 . yes
O02W H02Z O40W^b 0.85 2.00 2.822(13) 163.5 . yes
O03W H03Y O11B 0.85 1.96 2.774(6) 160.7 . yes
O03W H03Z O21B 0.85 1.88 2.698(6) 160.2 . yes
O04W H04Y Cl1 0.85 2.42 3.2421(16) 163.9 . yes
O04W H04Z O21B 0.85 1.88 2.719(5) 167.9 . yes
O05W H05Y Cl1 0.85 2.39 3.2358(18) 176.9 . yes
O05W H05Z O22A 0.85 1.88 2.732(4) 176.9 . yes
O06W H06Y O21A 0.85 1.88 2.730(4) 178.2 . yes
O06W H06Z O43A 0.85 1.88 2.731(5) 178.1 1_455 yes
O07W H07Y O23W 0.85 1.82 2.665(8) 170.8 . yes
O07W H07Z O42W^b 0.85 1.87 2.711(14) 169.6 . yes
O07W H07Z O33W^a 0.85 2.14 2.879(11) 144.8 . yes
O08W H08Y O23A 0.85 2.10 2.945(4) 179.0 1_545 yes
O08W H08Z O09W 0.85 1.97 2.822(6) 178.4 1_545 yes
O09W H09Y O32A 0.85 2.02 2.855(4) 165.7 1_455 yes
O09W H09Z O41A 0.85 1.98 2.809(4) 165.4 1_455 yes
O11W H11Y O41B 0.85 1.92 2.766(4) 176.0 1_655 yes
O11W H11Z O21W 0.85 1.92 2.764(6) 175.1 . yes
O12W H12Y O11W 0.85 2.06 2.895(6) 166.3 . yes
O12W H12Z O24W 0.85 1.90 2.728(7) 165.7 . yes
O13W H13Y O36B^b 0.85 2.00 2.828(11) 163.0 . yes
O13W H13Y O31B^a 0.85 2.07 2.893(6) 162.1 . yes
O13W H13Z O32W^a 0.85 1.93 2.754(10) 163.7 . yes
O13W H13Z O43W^b 0.85 2.15 2.90(2) 146.7 . yes
O14W H14Y O23A 0.85 2.02 2.867(4) 177.3 1_545 yes
O14W H14Z O22W 0.85 1.92 2.769(3) 177.8 2_655 yes
O15W H15Y O4B 0.85 2.08 2.925(4) 173.0 . yes
O15W H15Z O12W 0.85 1.92 2.765(6) 173.1 . yes
O16W H16Y O21A 0.85 2.08 2.911(4) 166.8 2_665 yes
O16W H16Z O09W 0.85 2.02 2.856(3) 166.6 2_665 yes
O17W H17Y O33A 0.85 1.99 2.831(5) 172.0 1_445 yes
O17W H17Z O08W 0.85 2.07 2.910(7) 172.2 . yes
O18W H18Y O11W 0.85 1.95 2.796(7) 179.5 . yes
O18W H18Z O20W 0.85 1.92 2.772(8) 179.3 . yes
O19W H19Y O1A 0.85 1.91 2.761(4) 173.9 2_765 yes
O19W H19Z O12B 0.85 1.88 2.731(5) 173.7 1_655 yes
O20W H20Y O13B 0.85 2.06 2.862(5) 158.0 1_655 yes
O20W H20Z O19W 0.85 1.98 2.785(8) 157.8 . yes
O21W H21Y O2A 0.85 2.08 2.917(4) 169.7 2_765 yes
O21W H21Z O19W 0.85 1.87 2.713(8) 169.4 . yes
O22W H22Y O16W 0.85 1.99 2.813(7) 163.7 . yes
O22W H22Z O17W 0.85 2.02 2.850(3) 163.7 2_655 yes
O23W H23Y O42A 0.85 1.91 2.754(4) 175.4 1_455 yes
O23W H23Z O40W^b 0.85 2.45 2.886(12) 112.6 . yes
O23W H23Z O37W^a 0.85 2.25 2.951(16) 139.5 . yes
O23W H23Z O34W^a 0.85 2.88 3.342(14) 115.9 . yes
O24W H24Y O2B 0.85 2.23 3.059(5) 165.3 . yes
O24W H24Y O1B 0.85 2.45 2.920(4) 115.5 . yes
O24W H24Z O18W 0.85 1.97 2.796(8) 165.0 . yes
O25W H25Y O33A 0.85 1.96 2.781(5) 163.7 1_445 yes
O25W H25Z O13W 0.85 1.93 2.762(7) 164.2 . yes
O26W H26Y O14W 0.85 1.90 2.736(8) 168.4 . yes
O27W H27Y O13B 0.85 2.07 2.894(5) 163.2 . yes
O27W H27Z O22B 0.85 2.05 2.865(6) 161.6 . yes
O28W H28Y O22B 0.85 2.11 2.906(6) 156.6 . yes
O28W H28Z O33B^a 0.85 2.09 2.827(7) 145.3 . yes
O28W H28Z O35B^b 0.85 2.23 3.051(13) 162.5 . yes
O29W H29Y O23B 0.85 1.92 2.738(6) 160.4 . yes
O29W H29Z O35W^a 0.85 2.21 3.02(2) 159.5 . yes
O29W H29Z O38W^b 0.85 2.17 2.888(15) 142.4 . yes

_refine_diff_density_max         6.435
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_230708B
_database_code_depnum_ccdc_archive 'CCDC 2005790'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_THETM01_230708B             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550

RESPONSE: Data were truncated by the resolution limit, because in
          the range of 1.14 - 1.06 A the ratio of mean F2/sig(F2) < 0.69
;
_vrf_PLAT026_230708B             
;
PROBLEM Ratio Observed / Unique Reflections (too) Low .. 29% Check

RESPONSE: Due to the poor diffraction ability of the sample and the
impossibility of averaging reflections in a twin crystal, a large number
of unaveraged reflections were used to estimate the Observed / Unique ratio.
;

# End Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C28 H26.5 Gd0.5 O19.5 S4), 4(C28 H21 O16 S4), Gd H16 O8,7(C44 H38 P2), C8 H15 N2, 71(H2 O) [+ solvent]'
_chemical_formula_sum            'C484 H576 Gd2 N2 O182 P14 S24'
_chemical_formula_weight         10850.95

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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                   21.7606(18)
_cell_length_b                   23.4891(17)
_cell_length_c                   31.5566(16)
_cell_angle_alpha                83.855(5)
_cell_angle_beta                 70.657(6)
_cell_angle_gamma                79.277(6)
_cell_volume                     14935.6(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3816
_cell_measurement_theta_min      3.405
_cell_measurement_theta_max      64.965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310480
_diffrn_orient_matrix_UB_12      0.0019224
_diffrn_orient_matrix_UB_13      0.0514625
_diffrn_orient_matrix_UB_21      0.0191145
_diffrn_orient_matrix_UB_22      0.0603590
_diffrn_orient_matrix_UB_23      -0.0017701
_diffrn_orient_matrix_UB_31      -0.0667028
_diffrn_orient_matrix_UB_32      0.0286291
_diffrn_orient_matrix_UB_33      -0.0056487

_exptl_crystal_description       bar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             5672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.235
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72284
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            52657
_diffrn_reflns_av_unetI/netI     0.2506
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         50.433
_diffrn_reflns_theta_full        50.433
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             52657
_reflns_number_gt                15331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5446 65789 68104 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4554 64290 68104 nmt 1.0019 -0.2810 -0.4334 -0.0000 -0.9994 -0.0001 -0.0002
0.0007 -1.0010
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9722° 
 around [1.00 -0.00 -0.00] (reciprocal) or [0.97 -0.14 -0.21] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         52657
_refine_ls_number_parameters     2880
_refine_ls_number_restraints     2312
_refine_ls_R_factor_all          0.3389
_refine_ls_R_factor_gt           0.1740
_refine_ls_wR_factor_ref         0.3671
_refine_ls_wR_factor_gt          0.3119
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.3814(2) 0.76180(17) -0.10799(14) 0.1246(15) Uani 0.5 1 d D U P A 1
O01W O 0.3514(9) 0.8077(7) -0.0402(4) 0.121(6) Uani 1 1 d D U . . .
O02W O 0.3093(11) 0.6969(8) -0.0705(8) 0.143(10) Uani 0.75 1 d D U P A 1
O03W O 0.4735(10) 0.7964(13) -0.1047(11) 0.160(11) Uani 0.5 1 d D U P A 1
O04W O 0.4188(12) 0.8137(8) -0.1764(6) 0.100(11) Uani 0.5 1 d D U P A 1
O05W O 0.3279(15) 0.7424(14) -0.1571(9) 0.146(15) Uani 0.5 1 d D U P A 1
O06W O 0.4299(14) 0.6962(11) -0.0632(7) 0.118(13) Uani 0.5 1 d D U P A 1
O07W O 0.4768(12) 0.7071(9) -0.1535(7) 0.160(11) Uani 0.5 1 d D U P A 1
Gd2 Gd 0.4776(3) 0.5802(2) 0.27333(16) 0.167(2) Uani 0.5 1 d D . P . .
O08W O 0.4419(6) 0.5614(6) 0.3507(4) 0.084(5) Uani 1 1 d D U . . .
O09W O 0.5036(15) 0.4812(7) 0.2892(7) 0.120(19) Uiso 0.3333 1 d D . P B 2
O10W O 0.4388(14) 0.5317(10) 0.2294(8) 0.114(18) Uiso 0.3333 1 d D . P B 2
O11W O 0.3654(8) 0.6092(9) 0.2946(8) 0.13(2) Uiso 0.3333 1 d D . P B 2
O12W O 0.4608(12) 0.6778(7) 0.2875(8) 0.120(12) Uani 0.5 1 d D U P B 2
O13W O 0.5559(10) 0.5948(12) 0.3055(7) 0.099(16) Uiso 0.3333 1 d D . P B 2
O14W O 0.5826(9) 0.5487(11) 0.2248(7) 0.141(14) Uani 0.5 1 d D U P B 2
O15W O 0.4919(13) 0.6338(9) 0.2047(6) 0.108(12) Uani 0.5 1 d D U P B 2
O16W O 0.4673(7) 0.0204(5) 0.3972(5) 0.079(5) Uani 1 1 d . U . . .
O17W O 0.6931(11) -0.0336(8) 0.2693(7) 0.172(9) Uani 1 1 d D U . . .
O18W O 0.1034(11) 0.3525(8) -0.2551(7) 0.166(9) Uani 1 1 d . U . . .
O19W O 0.0732(10) 0.6025(8) -0.2946(6) 0.149(8) Uani 1 1 d . U . . .
O20W O 0.2087(10) 0.6079(7) -0.3470(6) 0.135(7) Uani 1 1 d . U . . .
O21W O 0.3970(11) 0.1554(8) 0.1383(7) 0.154(8) Uani 1 1 d . U . . .
O22W O 0.4027(12) -0.2653(10) 0.1853(7) 0.186(10) Uani 1 1 d . U . . .
O23W O 0.0898(11) 0.4715(9) -0.2605(7) 0.165(9) Uani 1 1 d . U . . .
O24W O 0.4056(12) -0.1088(9) 0.2876(7) 0.186(10) Uani 1 1 d . U . . .
O25W O 0.3513(13) 0.2722(11) 0.1585(9) 0.150(10) Uani 0.75 1 d . U P . .
O26W O 0.3284(17) -0.0969(14) 0.3834(11) 0.206(14) Uani 0.75 1 d . U P C 1
O27W O 0.4982(13) -0.1266(12) 0.3230(8) 0.149(10) Uani 0.75 1 d . U P . .
O28W O 0.2252(14) 0.4923(10) -0.3001(7) 0.144(10) Uani 0.75 1 d . U P . .
O29W O 0.3278(12) 0.6436(10) 0.2041(8) 0.199(10) Uani 1 1 d . U . . .
O30W O 0.6891(16) 0.1119(13) 0.3905(11) 0.196(14) Uani 0.75 1 d . U P D 1
O31W O 0.3256(19) 0.3945(17) 0.7116(12) 0.218(17) Uani 0.6667 1 d . U P E 1
O32W O 0.2502(14) 0.6649(12) -0.1188(8) 0.132(10) Uani 0.6667 1 d . U P F 2
O33W O 0.4162(17) 0.3559(16) 0.1702(12) 0.200(16) Uani 0.6667 1 d . U P G 2
O34W O 0.5764(9) 0.2704(8) 0.0872(6) 0.044(5) Uani 0.6667 1 d . U P H 2
O35W O 0.4937(13) 0.1751(10) 0.0255(9) 0.127(10) Uani 0.6667 1 d . U P I 2
O36W O 0.6662(17) 0.2301(15) 0.3885(11) 0.186(14) Uani 0.6667 1 d . U P J 2
O37W O 0.3382(13) 0.3086(12) 0.0786(8) 0.128(10) Uani 0.6667 1 d . U P . .
O38W O 0.2752(16) 0.5643(13) -0.1413(9) 0.159(12) Uani 0.6667 1 d . U P K 1
O39W O 0.4818(15) 0.4159(15) -0.0112(9) 0.170(13) Uani 0.6667 1 d . U P L 1
O40W O 0.6484(16) 0.3116(12) 0.4424(10) 0.149(11) Uani 0.6667 1 d . U P . .
O41W O 0.3644(15) 0.4212(13) 0.0479(9) 0.139(11) Uani 0.6667 1 d . U P . .
O42W O 0.4010(16) 0.4116(13) 0.2523(10) 0.113(12) Uani 0.5 1 d . U P . .
O43W O 0.439(2) 0.1974(18) 0.2193(15) 0.181(18) Uani 0.5 1 d . U P . .
O44W O 0.4188(13) 0.4494(13) 0.1100(10) 0.150(12) Uani 0.6667 1 d . U P . .
O45W O 0.2101(13) 0.3014(11) 0.7711(8) 0.115(9) Uani 0.6667 1 d . U P . .
O46W O 0.5912(19) 0.4263(17) -0.1232(13) 0.221(17) Uani 0.6667 1 d . U P . .
O47W O 0.243(3) -0.031(2) 0.4070(16) 0.21(2) Uani 0.5 1 d . U P M 2
O48W O 0.3690(19) -0.1451(17) 0.4446(14) 0.160(16) Uani 0.5 1 d . U P N 2
O49W O 0.3193(15) 0.0994(12) 0.6387(10) 0.158(12) Uani 0.6667 1 d . U P O 1
O50W O 0.6392(18) -0.1286(12) 0.2721(12) 0.140(14) Uiso 0.5 1 d D . P . .
O51W O 0.361(2) 0.4917(18) 0.4052(14) 0.21(2) Uiso 0.5 1 d D . P . .
O52W O 0.344(2) 0.0214(18) 0.3808(14) 0.167(17) Uiso 0.5 1 d . . P . .
O53W O 0.4738(19) 0.3103(17) -0.0606(13) 0.147(15) Uiso 0.5 1 d . . P . .
O54W O 0.5120(18) -0.2617(15) 0.3352(12) 0.126(13) Uiso 0.5 1 d . . P . .
O55W O 0.455(2) -0.015(2) 0.5245(16) 0.32(3) Uiso 0.6667 1 d . . P P -1
O56W O 0.3961(18) 0.6373(16) 0.0461(12) 0.208(16) Uiso 0.6667 1 d . . P Q 2
O57W O 0.470(2) 0.399(2) -0.1208(15) 0.19(2) Uiso 0.5 1 d . . P . .
O58W O 0.5512(17) 0.4223(15) 0.0809(11) 0.120(13) Uiso 0.5 1 d . . P . .
O59W O 0.344(3) 0.467(2) -0.0978(19) 0.26(3) Uiso 0.5 1 d . . P . .
O60W O 0.561(2) 0.4476(19) 0.1640(15) 0.181(19) Uiso 0.5 1 d . . P . .
O61W O 0.536(2) 0.314(2) 0.2466(16) 0.20(2) Uiso 0.5 1 d . . P . .
O62W O 0.488(4) -0.096(3) 0.393(3) 0.22(3) Uiso 0.3333 1 d . . P . .
O63W O 0.673(3) 0.057(3) 0.336(2) 0.16(3) Uiso 0.3333 1 d . . P R 2
O64W O 0.624(3) 0.357(2) 0.5892(16) 0.18(3) Uiso 0.3333 1 d . . P S 2
O65W O 0.343(2) 0.051(2) 0.5677(16) 0.107(17) Uiso 0.3333 1 d . . P T 2
O66W O 0.588(3) 0.263(3) 0.537(2) 0.29(3) Uiso 0.5 1 d . . P U 1
O67W O 0.493(3) 0.125(3) 0.309(2) 0.18(3) Uiso 0.3333 1 d . . P . .
O68W O 0.633(3) 0.478(3) 0.378(2) 0.18(3) Uiso 0.3333 1 d . . P . .
O69W O 0.518(3) -0.036(2) 0.2672(18) 0.14(2) Uiso 0.3333 1 d . . P . .
O1A O 0.0255(7) 0.6078(7) -0.0113(6) 0.114(6) Uani 1 1 d D U . . .
H1A H 0.016731 0.638011 -0.026446 0.171 Uiso 1 1 calc R U . . .
C11A C 0.0886(6) 0.6027(9) -0.0108(5) 0.109(10) Uani 1 1 d DG U . . .
C12A C 0.1255(9) 0.5473(7) -0.0175(5) 0.095(8) Uani 1 1 d DG U . . .
C13A C 0.1890(9) 0.5363(5) -0.0143(5) 0.093(8) Uani 1 1 d DG U . . .
H13A H 0.214122 0.498488 -0.018897 0.112 Uiso 1 1 calc R U . . .
C14A C 0.2158(6) 0.5807(8) -0.0044(5) 0.087(8) Uani 1 1 d DG U . . .
C15A C 0.1790(9) 0.6361(7) 0.0023(5) 0.089(8) Uani 1 1 d DG U . . .
H15A H 0.197170 0.666437 0.009016 0.106 Uiso 1 1 calc R U . . .
C16A C 0.1154(8) 0.6471(6) -0.0009(5) 0.092(8) Uani 1 1 d DG U . . .
S1A S 0.2918(5) 0.5638(4) 0.0058(4) 0.144(4) Uani 1 1 d D . . . .
O11A O 0.3110(11) 0.6180(11) 0.0013(7) 0.159(9) Uani 1 1 d . U . . .
O12A O 0.3381(13) 0.5274(12) -0.0276(9) 0.203(11) Uani 1 1 d . U . . .
O13A O 0.2822(11) 0.5412(9) 0.0495(7) 0.161(9) Uani 1 1 d . U . . .
C1A C 0.1005(13) 0.4971(10) -0.0295(8) 0.104(9) Uani 1 1 d . U . . .
H1AA H 0.113260 0.461201 -0.012829 0.125 Uiso 1 1 calc R U . . .
H1AB H 0.051785 0.505111 -0.020924 0.125 Uiso 1 1 calc R U . . .
O2A O 0.0545(7) 0.5676(6) -0.0958(5) 0.113(6) Uani 1 1 d D U . . .
H2A H 0.050715 0.576052 -0.069726 0.170 Uiso 1 1 calc R U . . .
C21A C 0.1074(6) 0.5266(6) -0.1103(6) 0.079(7) Uani 1 1 d DG U . . .
C22A C 0.1376(8) 0.5189(6) -0.1562(5) 0.093(8) Uani 1 1 d DG U . . .
C23A C 0.1903(8) 0.4741(7) -0.1710(4) 0.118(10) Uani 1 1 d DG U . . .
H23A H 0.210880 0.468831 -0.202272 0.142 Uiso 1 1 calc R U . . .
C24A C 0.2128(7) 0.4369(6) -0.1399(6) 0.121(10) Uani 1 1 d DG U . . .
C25A C 0.1826(8) 0.4446(6) -0.0940(5) 0.116(10) Uani 1 1 d DG U . . .
H25A H 0.197908 0.419207 -0.072773 0.139 Uiso 1 1 calc R U . . .
C26A C 0.1299(8) 0.4894(7) -0.0792(4) 0.086(8) Uani 1 1 d DG U . . .
S2A S 0.2767(5) 0.3769(4) -0.1565(3) 0.154(4) Uani 1 1 d D . . . .
O21A O 0.2729(16) 0.3607(13) -0.1990(7) 0.144(7) Uiso 0.5 1 d D . P V 1
O22A O 0.2625(15) 0.3318(10) -0.1202(9) 0.144(7) Uiso 0.5 1 d D . P V 1
O23A O 0.3383(8) 0.3980(12) -0.1626(12) 0.144(7) Uiso 0.5 1 d D . P V 1
O24A O 0.3138(14) 0.3709(14) -0.1240(10) 0.144(7) Uiso 0.5 1 d D . P V 2
O25A O 0.3172(14) 0.3880(13) -0.2020(6) 0.144(7) Uiso 0.5 1 d D . P V 2
O26A O 0.2437(13) 0.3258(8) -0.1504(12) 0.144(7) Uiso 0.5 1 d D . P V 2
C2A C 0.1207(13) 0.5614(11) -0.1909(8) 0.110(9) Uani 1 1 d . U . . .
H2AA H 0.138067 0.542094 -0.219880 0.132 Uiso 1 1 calc R U . . .
H2AB H 0.071999 0.568782 -0.182949 0.132 Uiso 1 1 calc R U . . .
O3A O 0.0504(7) 0.6584(6) -0.1402(4) 0.092(5) Uani 1 1 d D U . . .
H3A H 0.055992 0.626233 -0.126432 0.139 Uiso 1 1 calc R U . . .
C31A C 0.1066(6) 0.6656(8) -0.1735(4) 0.081(8) Uani 1 1 d DG U . . .
C32A C 0.1292(8) 0.7188(6) -0.1821(5) 0.091(8) Uani 1 1 d DG U . . .
C33A C 0.1882(8) 0.7249(6) -0.2163(6) 0.114(10) Uani 1 1 d DG U . . .
H33A H 0.203534 0.761108 -0.222177 0.137 Uiso 1 1 calc R U . . .
C34A C 0.2245(6) 0.6777(8) -0.2419(4) 0.087(8) Uani 1 1 d DG U . . .
C35A C 0.2019(8) 0.6245(7) -0.2333(5) 0.101(9) Uani 1 1 d DG U . . .
H35A H 0.226620 0.592376 -0.250730 0.122 Uiso 1 1 calc R U . . .
C36A C 0.1430(8) 0.6184(6) -0.1991(6) 0.099(9) Uani 1 1 d DG U . . .
S3A S 0.2987(6) 0.6838(5) -0.2851(3) 0.147(4) Uani 1 1 d D . . . .
O31A O 0.3005(12) 0.7473(10) -0.2963(6) 0.168(9) Uani 1 1 d . U . . .
O32A O 0.2934(12) 0.6556(10) -0.3247(7) 0.178(10) Uani 1 1 d . U . . .
O33A O 0.3501(14) 0.6539(12) -0.2692(8) 0.200(12) Uani 1 1 d . U . . .
C3A C 0.0891(11) 0.7708(9) -0.1558(7) 0.085(8) Uani 1 1 d . U . . .
H3AA H 0.041744 0.767402 -0.146683 0.102 Uiso 1 1 calc R U . . .
H3AB H 0.095702 0.806282 -0.175590 0.102 Uiso 1 1 calc R U . . .
O4A O 0.0389(7) 0.7061(6) -0.0704(5) 0.101(6) Uani 1 1 d D U . . .
H4A H 0.041897 0.695944 -0.095846 0.151 Uiso 1 1 calc R U . . .
C41A C 0.0823(7) 0.7430(6) -0.0751(6) 0.089(8) Uani 1 1 d DG U . . .
C42A C 0.0992(7) 0.7474(6) -0.0368(5) 0.088(8) Uani 1 1 d DG U . . .
C43A C 0.1406(7) 0.7861(6) -0.0371(4) 0.089(8) Uani 1 1 d DG U . . .
H43A H 0.152100 0.789096 -0.010932 0.106 Uiso 1 1 calc R U . . .
C44A C 0.1652(6) 0.8206(5) -0.0756(6) 0.119(10) Uani 1 1 d DG U . . .
C45A C 0.1483(7) 0.8162(6) -0.1140(4) 0.088(8) Uani 1 1 d DG U . . .
H45A H 0.165036 0.839730 -0.140270 0.105 Uiso 1 1 calc R U . . .
C46A C 0.1069(8) 0.7774(7) -0.1137(5) 0.082(7) Uani 1 1 d DG U . . .
S4A S 0.2131(5) 0.8741(3) -0.0765(3) 0.141(4) Uani 1 1 d D . . . .
O41A O 0.2107(13) 0.8762(11) -0.0297(5) 0.107(5) Uiso 0.5 1 d D . P W 1
O42A O 0.1908(13) 0.9263(7) -0.0974(9) 0.107(5) Uiso 0.5 1 d D . P W 1
O43A O 0.2818(7) 0.8469(11) -0.1015(8) 0.107(5) Uiso 0.5 1 d D . P A 1
O44A O 0.2568(11) 0.8819(12) -0.1218(6) 0.107(5) Uiso 0.5 1 d D . P W 2
O45A O 0.2397(12) 0.8625(11) -0.0403(7) 0.107(5) Uiso 0.5 1 d D . P W 2
O46A O 0.1605(10) 0.9279(7) -0.0689(9) 0.107(5) Uiso 0.5 1 d D . P W 2
C4A C 0.0751(11) 0.7079(8) 0.0038(7) 0.074(7) Uani 1 1 d . U . . .
H4AA H 0.028377 0.705329 0.008702 0.089 Uiso 1 1 calc R U . . .
H4AB H 0.077338 0.724902 0.030580 0.089 Uiso 1 1 calc R U . . .
O1B O 0.0721(7) 0.3442(6) 0.6172(5) 0.106(6) Uani 1 1 d D U . . .
H1B H 0.077199 0.373385 0.599268 0.159 Uiso 1 1 calc R U . . .
C11B C 0.1295(6) 0.3215(9) 0.6238(5) 0.084(8) Uani 1 1 d DG U . . .
C12B C 0.1544(8) 0.2627(7) 0.6243(5) 0.087(8) Uani 1 1 d DG U . . .
C13B C 0.2145(9) 0.2436(6) 0.6319(5) 0.110(9) Uani 1 1 d DG U . . .
H13B H 0.231523 0.203293 0.632266 0.132 Uiso 1 1 calc R U . . .
C14B C 0.2496(6) 0.2833(9) 0.6390(5) 0.104(9) Uani 1 1 d DG U . . .
C15B C 0.2247(9) 0.3422(8) 0.6385(5) 0.113(10) Uani 1 1 d DG U . . .
H15B H 0.248680 0.369454 0.643320 0.136 Uiso 1 1 calc R U . . .
C16B C 0.1646(9) 0.3613(6) 0.6308(5) 0.112(10) Uani 1 1 d DG U . . .
S1B S 0.3211(6) 0.2600(5) 0.6539(4) 0.154(4) Uani 1 1 d D . . . .
O11B O 0.3569(13) 0.3024(10) 0.6427(9) 0.202(11) Uani 1 1 d . U . . .
O12B O 0.3597(15) 0.2161(14) 0.6223(10) 0.225(13) Uani 1 1 d . U . . .
O13B O 0.3008(14) 0.2329(12) 0.6987(10) 0.217(12) Uani 1 1 d . U . . .
C1B C 0.1132(13) 0.2199(10) 0.6186(8) 0.104(9) Uani 1 1 d . U . . .
H1BA H 0.065863 0.236388 0.630393 0.124 Uiso 1 1 calc R U . . .
H1BB H 0.120957 0.183488 0.636406 0.124 Uiso 1 1 calc R U . . .
O2B O 0.0640(8) 0.2937(6) 0.5520(5) 0.112(6) Uani 1 1 d D U . . .
H2B H 0.060248 0.298379 0.578857 0.168 Uiso 1 1 calc R U . . .
C21B C 0.1062(7) 0.2442(5) 0.5381(6) 0.103(9) Uani 1 1 d DG U . . .
C22B C 0.1203(8) 0.2299(7) 0.4938(6) 0.083(7) Uani 1 1 d DG U . . .
C23B C 0.1590(8) 0.1770(8) 0.4789(4) 0.102(9) Uani 1 1 d DG U . . .
H23B H 0.168660 0.167270 0.448687 0.123 Uiso 1 1 calc R U . . .
C24B C 0.1837(7) 0.1384(5) 0.5084(6) 0.092(8) Uani 1 1 d DG U . . .
C25B C 0.1696(8) 0.1527(7) 0.5529(6) 0.115(10) Uani 1 1 d DG U . . .
H25B H 0.186423 0.126476 0.572954 0.138 Uiso 1 1 calc R U . . .
C26B C 0.1308(9) 0.2056(8) 0.5677(4) 0.107(9) Uani 1 1 d DG U . . .
S2B S 0.2142(6) 0.0667(3) 0.4928(3) 0.135(4) Uani 1 1 d D . . . .
O21B O 0.2325(11) 0.0723(8) 0.4450(7) 0.152(8) Uani 1 1 d . U . . .
O22B O 0.1655(12) 0.0332(7) 0.5113(7) 0.136(8) Uani 1 1 d . U . . .
O23B O 0.2640(11) 0.0490(9) 0.5111(8) 0.145(8) Uani 1 1 d . U . . .
C2B C 0.0962(13) 0.2744(11) 0.4607(9) 0.116(10) Uani 1 1 d . U . . .
H2BA H 0.103634 0.255175 0.432556 0.139 Uiso 1 1 calc R U . . .
H2BB H 0.048074 0.287098 0.473948 0.139 Uiso 1 1 calc R U . . .
O3B O 0.0428(7) 0.3933(7) 0.4958(5) 0.104(6) Uani 1 1 d D U . . .
H3B H 0.034924 0.365799 0.515180 0.156 Uiso 1 1 calc R U . . .
C31B C 0.1060(6) 0.3818(9) 0.4681(5) 0.109(10) Uani 1 1 d DG U . . .
C32B C 0.1447(9) 0.4258(6) 0.4562(6) 0.105(9) Uani 1 1 d DG U . . .
C33B C 0.2081(9) 0.4158(7) 0.4252(6) 0.099(9) Uani 1 1 d DG U . . .
H33B H 0.234418 0.445778 0.417010 0.119 Uiso 1 1 calc R U . . .
C34B C 0.2328(6) 0.3620(9) 0.4062(4) 0.118(10) Uani 1 1 d DG U . . .
C35B C 0.1941(9) 0.3180(6) 0.4182(5) 0.104(9) Uani 1 1 d DG U . . .
H35B H 0.210873 0.281329 0.405255 0.125 Uiso 1 1 calc R U . . .
C36B C 0.1307(8) 0.3280(7) 0.4492(6) 0.101(9) Uani 1 1 d DG U . . .
S3B S 0.3090(6) 0.3554(5) 0.3626(4) 0.143(4) Uani 1 1 d D . . . .
O31B O 0.3216(17) 0.2955(15) 0.3600(11) 0.273(16) Uani 1 1 d . U . . .
O32B O 0.3565(15) 0.3662(13) 0.3782(9) 0.203(12) Uani 1 1 d . U . . .
O33B O 0.2988(14) 0.3848(14) 0.3263(9) 0.233(13) Uani 1 1 d . U . . .
C3B C 0.1162(13) 0.4857(10) 0.4796(8) 0.105(9) Uani 1 1 d . U . . .
H3BA H 0.124611 0.518166 0.456871 0.126 Uiso 1 1 calc R U . . .
H3BB H 0.067935 0.488648 0.494314 0.126 Uiso 1 1 calc R U . . .
O4B O 0.0746(7) 0.4304(6) 0.5665(5) 0.093(5) Uani 1 1 d D U . . .
H4B H 0.065736 0.425580 0.543259 0.139 Uiso 1 1 calc R U . . .
C41B C 0.1260(7) 0.4599(7) 0.5551(7) 0.100(9) Uani 1 1 d DG U . . .
C42B C 0.1550(9) 0.4625(7) 0.5881(5) 0.105(9) Uani 1 1 d DG U . . .
C43B C 0.2063(9) 0.4943(7) 0.5794(6) 0.107(9) Uani 1 1 d DG U . . .
H43B H 0.225995 0.496102 0.601871 0.129 Uiso 1 1 calc R U . . .
C44B C 0.2287(7) 0.5235(6) 0.5378(7) 0.108(9) Uani 1 1 d DG U . . .
C45B C 0.1998(9) 0.5209(6) 0.5048(5) 0.104(9) Uani 1 1 d DG U . . .
H45B H 0.215065 0.540760 0.476382 0.125 Uiso 1 1 calc R U . . .
C46B C 0.1485(8) 0.4891(7) 0.5134(6) 0.098(9) Uani 1 1 d DG U . . .
S4B S 0.2874(7) 0.5710(5) 0.5276(5) 0.170(5) Uani 1 1 d D . . . .
O41B O 0.2852(12) 0.6040(10) 0.4874(9) 0.181(10) Uani 1 1 d . U . . .
O42B O 0.3418(15) 0.5397(11) 0.5330(11) 0.198(13) Uani 1 1 d . U . . .
O43B O 0.2607(16) 0.6163(13) 0.5646(10) 0.239(13) Uani 1 1 d . U . . .
C4B C 0.1359(13) 0.4268(10) 0.6326(8) 0.113(10) Uani 1 1 d . U . . .
H4BA H 0.087212 0.430864 0.644381 0.136 Uiso 1 1 calc R U . . .
H4BB H 0.150320 0.443804 0.654478 0.136 Uiso 1 1 calc R U . . .
O1C O 0.0908(7) 0.0449(7) 0.2769(6) 0.107(6) Uani 1 1 d D U . . .
H1C H 0.086986 0.043524 0.251432 0.160 Uiso 1 1 calc R U . . .
C11C C 0.1543(6) 0.0484(9) 0.2723(7) 0.124(11) Uani 1 1 d DG U . . .
C12C C 0.1884(10) 0.0106(7) 0.2971(5) 0.109(9) Uani 1 1 d DG U . . .
C13C C 0.2530(9) 0.0158(7) 0.2930(5) 0.116(10) Uani 1 1 d DG U . . .
H13C H 0.276194 -0.009941 0.309924 0.139 Uiso 1 1 calc R U . . .
C14C C 0.2834(6) 0.0588(8) 0.2641(6) 0.101(9) Uani 1 1 d DG U . . .
C15C C 0.2493(9) 0.0965(6) 0.2393(5) 0.086(8) Uani 1 1 d DG U . . .
H15C H 0.269999 0.125834 0.219604 0.103 Uiso 1 1 calc R U . . .
C16C C 0.1847(9) 0.0913(7) 0.2434(5) 0.088(8) Uani 1 1 d DG U . . .
S1C S 0.3668(5) 0.0589(4) 0.2583(4) 0.141(4) Uani 1 1 d D . . . .
O11C O 0.3848(9) 0.0989(7) 0.2210(6) 0.122(7) Uani 1 1 d . U . . .
O12C O 0.3991(12) -0.0006(10) 0.2513(8) 0.178(10) Uani 1 1 d . U . . .
O13C O 0.3701(12) 0.0754(10) 0.3025(8) 0.177(10) Uani 1 1 d . U . . .
C1C C 0.1576(12) -0.0382(9) 0.3279(8) 0.114(10) Uani 1 1 d D U . . .
H1CA H 0.171315 -0.042607 0.355133 0.136 Uiso 1 1 calc R U . . .
H1CB H 0.108920 -0.027425 0.337479 0.136 Uiso 1 1 calc R U . . .
O2C O 0.1061(8) -0.0738(7) 0.2614(5) 0.119(6) Uani 1 1 d D U . . .
H2C H 0.099445 -0.042016 0.273318 0.178 Uiso 1 1 calc R U . . .
C21C C 0.1541(7) -0.1106(8) 0.2733(6) 0.107(10) Uani 1 1 d DG U . . .
C22C C 0.1808(9) -0.1639(9) 0.2539(5) 0.104(9) Uani 1 1 d DG U . . .
C23C C 0.2298(8) -0.2008(6) 0.2673(6) 0.113(10) Uani 1 1 d DG U . . .
H23C H 0.247927 -0.237216 0.254032 0.136 Uiso 1 1 calc R U . . .
C24C C 0.2521(6) -0.1844(7) 0.3000(6) 0.091(8) Uani 1 1 d DG U . . .
C25C C 0.2255(8) -0.1311(8) 0.3194(5) 0.102(9) Uani 1 1 d DG U . . .
H25C H 0.240764 -0.119924 0.341682 0.123 Uiso 1 1 calc R U . . .
C26C C 0.1765(8) -0.0942(6) 0.3061(6) 0.089(8) Uani 1 1 d DG U . . .
S2C S 0.3189(6) -0.2331(4) 0.3085(4) 0.151(4) Uani 1 1 d D . . . .
O21C O 0.3262(11) -0.2155(10) 0.3518(8) 0.158(9) Uani 1 1 d . U . . .
O22C O 0.3812(11) -0.2228(8) 0.2711(7) 0.141(8) Uani 1 1 d . U . . .
O23C O 0.2984(12) -0.2852(9) 0.3178(7) 0.179(10) Uani 1 1 d . U . . .
C2C C 0.1591(13) -0.1787(11) 0.2155(8) 0.107(9) Uani 1 1 d . U . . .
H2CA H 0.165942 -0.221402 0.214403 0.128 Uiso 1 1 calc R U . . .
H2CB H 0.111215 -0.164521 0.222575 0.128 Uiso 1 1 calc R U . . .
O3C O 0.1067(7) -0.0722(6) 0.1798(5) 0.104(6) Uani 1 1 d D U . . .
H3C H 0.103966 -0.076941 0.207096 0.156 Uiso 1 1 calc R U . . .
C31C C 0.1655(6) -0.1013(8) 0.1545(6) 0.111(10) Uani 1 1 d DG U . . .
C32C C 0.1999(9) -0.0746(6) 0.1142(6) 0.101(9) Uani 1 1 d DG U . . .
C33C C 0.2627(9) -0.1006(8) 0.0893(5) 0.128(11) Uani 1 1 d DG U . . .
H33C H 0.286097 -0.082326 0.061894 0.154 Uiso 1 1 calc R U . . .
C34C C 0.2912(6) -0.1533(8) 0.1046(6) 0.095(8) Uani 1 1 d DG U . . .
C35C C 0.2569(9) -0.1801(6) 0.1449(6) 0.097(8) Uani 1 1 d DG U . . .
H35C H 0.276308 -0.216074 0.155311 0.116 Uiso 1 1 calc R U . . .
C36C C 0.1940(8) -0.1541(8) 0.1698(4) 0.085(8) Uani 1 1 d DG U . . .
S3C S 0.3694(5) -0.1896(3) 0.0729(4) 0.131(4) Uani 1 1 d D . . . .
O31C O 0.3923(11) -0.1524(8) 0.0359(7) 0.155(8) Uani 1 1 d . U . . .
O32C O 0.3583(11) -0.2417(10) 0.0658(9) 0.193(10) Uani 1 1 d . U . . .
O33C O 0.4093(14) -0.2016(12) 0.1014(8) 0.208(12) Uani 1 1 d . U . . .
C3C C 0.1654(13) -0.0141(10) 0.0968(9) 0.112(9) Uani 1 1 d . U . . .
H3CA H 0.175645 -0.013750 0.063801 0.134 Uiso 1 1 calc R U . . .
H3CB H 0.116943 -0.010049 0.110814 0.134 Uiso 1 1 calc R U . . .
O4C O 0.1148(8) 0.0330(7) 0.1859(5) 0.126(7) Uani 1 1 d D U . . .
H4C H 0.105035 0.005163 0.176123 0.190 Uiso 1 1 calc R U . . .
C41C C 0.1619(7) 0.0569(9) 0.1524(6) 0.131(11) Uani 1 1 d DG U . . .
C42C C 0.1794(9) 0.1060(9) 0.1637(5) 0.121(10) Uani 1 1 d DG U . . .
C43C C 0.2257(9) 0.1352(6) 0.1317(7) 0.113(10) Uani 1 1 d DG U . . .
H43C H 0.237651 0.168661 0.139397 0.136 Uiso 1 1 calc R U . . .
C44C C 0.2546(7) 0.1153(7) 0.0883(6) 0.099(9) Uani 1 1 d DG U . . .
C45C C 0.2371(8) 0.0662(8) 0.0770(5) 0.095(8) Uani 1 1 d DG U . . .
H45C H 0.256742 0.052673 0.047479 0.114 Uiso 1 1 calc R U . . .
C46C C 0.1907(9) 0.0371(6) 0.1091(7) 0.112(10) Uani 1 1 d DG U . . .
S4C S 0.3125(5) 0.1520(4) 0.0472(3) 0.126(3) Uani 1 1 d D . . . .
O41C O 0.3163(9) 0.1321(8) 0.0039(6) 0.121(7) Uani 1 1 d . U . . .
O42C O 0.3740(10) 0.1373(9) 0.0592(6) 0.136(8) Uani 1 1 d . U . . .
O43C O 0.2852(10) 0.2125(8) 0.0499(6) 0.132(7) Uani 1 1 d . U . . .
C4C C 0.1509(14) 0.1278(11) 0.2091(8) 0.125(11) Uani 1 1 d . U . . .
H4CA H 0.103025 0.125979 0.220184 0.150 Uiso 1 1 calc R U . . .
H4CB H 0.156268 0.168891 0.207960 0.150 Uiso 1 1 calc R U . . .
P11 P 0.1694(5) 0.3295(3) 0.2668(2) 0.102(3) Uani 1 1 d . . . . .
P12 P 0.1590(5) 0.6209(3) 0.1646(2) 0.107(3) Uani 1 1 d . . . . .
C101 C 0.2520(11) 0.3520(8) 0.2430(7) 0.079(7) Uani 1 1 d . U . . .
H10A H 0.270710 0.353553 0.267383 0.095 Uiso 1 1 calc R U . . .
H10B H 0.282147 0.323288 0.221566 0.095 Uiso 1 1 calc R U . . .
C102 C 0.2444(11) 0.5826(9) 0.1544(7) 0.078(7) Uani 1 1 d . U . . .
H10C H 0.266603 0.579090 0.121688 0.093 Uiso 1 1 calc R U . . .
H10D H 0.269114 0.605204 0.165862 0.093 Uiso 1 1 calc R U . . .
C111 C 0.1766(10) 0.2642(6) 0.3021(5) 0.087(8) Uani 1 1 d G U . . .
C112 C 0.2354(9) 0.2364(8) 0.3071(5) 0.106(9) Uani 1 1 d G U . . .
H112 H 0.274190 0.253383 0.294107 0.127 Uiso 1 1 calc R U . . .
C113 C 0.2379(8) 0.1841(8) 0.3310(6) 0.118(10) Uani 1 1 d G U . . .
H113 H 0.278558 0.164823 0.334466 0.142 Uiso 1 1 calc R U . . .
C114 C 0.1818(10) 0.1595(6) 0.3498(5) 0.097(8) Uani 1 1 d G U . . .
H114 H 0.183516 0.123340 0.366305 0.116 Uiso 1 1 calc R U . . .
C115 C 0.1230(9) 0.1873(8) 0.3447(5) 0.101(9) Uani 1 1 d G U . . .
H115 H 0.084178 0.170294 0.357715 0.121 Uiso 1 1 calc R U . . .
C116 C 0.1204(8) 0.2396(7) 0.3209(6) 0.107(9) Uani 1 1 d G U . . .
H116 H 0.079810 0.258884 0.317430 0.128 Uiso 1 1 calc R U . . .
C121 C 0.1172(8) 0.3867(7) 0.2990(6) 0.097(8) Uani 1 1 d DG U . . .
C122 C 0.1073(9) 0.3858(7) 0.3450(7) 0.122(10) Uani 1 1 d DG U . . .
H122 H 0.129235 0.354385 0.358936 0.146 Uiso 1 1 calc R U . . .
C123 C 0.0654(10) 0.4308(9) 0.3705(5) 0.146(12) Uani 1 1 d DG U . . .
H123 H 0.058713 0.430219 0.401877 0.175 Uiso 1 1 calc R U . . .
C124 C 0.0333(8) 0.4768(7) 0.3501(6) 0.112(10) Uani 1 1 d DG U . . .
H124 H 0.004728 0.507568 0.367467 0.134 Uiso 1 1 calc R U . . .
C125 C 0.0432(8) 0.4777(7) 0.3041(7) 0.126(11) Uani 1 1 d DG U . . .
H125 H 0.021296 0.509078 0.290162 0.151 Uiso 1 1 calc R U . . .
C126 C 0.0851(9) 0.4326(8) 0.2786(5) 0.111(9) Uani 1 1 d DG U . . .
H126 H 0.091836 0.433224 0.247241 0.134 Uiso 1 1 calc R U . . .
C131 C 0.1368(10) 0.3148(6) 0.2233(6) 0.100(9) Uani 1 1 d G U . . .
C132 C 0.1787(7) 0.2950(6) 0.1829(7) 0.097(8) Uani 1 1 d G U . . .
H132 H 0.225066 0.288835 0.177183 0.116 Uiso 1 1 calc R U . . .
C133 C 0.1536(9) 0.2840(6) 0.1506(5) 0.086(8) Uani 1 1 d G U . . .
H133 H 0.182635 0.270265 0.122520 0.103 Uiso 1 1 calc R U . . .
C134 C 0.0867(10) 0.2929(6) 0.1588(5) 0.086(8) Uani 1 1 d G U . . .
H134 H 0.069376 0.285232 0.136396 0.103 Uiso 1 1 calc R U . . .
C135 C 0.0449(8) 0.3127(6) 0.1992(6) 0.115(10) Uani 1 1 d G U . . .
H135 H -0.001506 0.318811 0.204928 0.138 Uiso 1 1 calc R U . . .
C136 C 0.0699(9) 0.3236(6) 0.2315(5) 0.085(8) Uani 1 1 d G U . . .
H136 H 0.040911 0.337409 0.259580 0.102 Uiso 1 1 calc R U . . .
C141 C 0.1623(9) 0.6848(6) 0.1281(5) 0.091(8) Uani 1 1 d G U . . .
C142 C 0.2177(8) 0.6947(7) 0.0923(6) 0.107(9) Uani 1 1 d G U . . .
H142 H 0.255650 0.665482 0.084812 0.129 Uiso 1 1 calc R U . . .
C143 C 0.2177(8) 0.7472(8) 0.0675(5) 0.092(8) Uani 1 1 d G U . . .
H143 H 0.255572 0.753945 0.043046 0.110 Uiso 1 1 calc R U . . .
C144 C 0.1622(9) 0.7899(6) 0.0785(5) 0.091(8) Uani 1 1 d G U . . .
H144 H 0.162129 0.825798 0.061558 0.110 Uiso 1 1 calc R U . . .
C145 C 0.1067(8) 0.7800(7) 0.1143(6) 0.104(9) Uani 1 1 d G U . . .
H145 H 0.068764 0.809202 0.121827 0.125 Uiso 1 1 calc R U . . .
C146 C 0.1067(8) 0.7275(8) 0.1391(5) 0.096(8) Uani 1 1 d G U . . .
H146 H 0.068800 0.720695 0.163554 0.115 Uiso 1 1 calc R U . . .
C151 C 0.1106(8) 0.5759(7) 0.1514(6) 0.083(7) Uani 1 1 d G U . . .
C152 C 0.1011(8) 0.5792(7) 0.1101(6) 0.108(9) Uani 1 1 d G U . . .
H152 H 0.118141 0.607871 0.087954 0.130 Uiso 1 1 calc R U . . .
C153 C 0.0667(8) 0.5408(8) 0.1010(5) 0.115(10) Uani 1 1 d G U . . .
H153 H 0.060169 0.543107 0.072551 0.137 Uiso 1 1 calc R U . . .
C154 C 0.0420(8) 0.4993(7) 0.1332(7) 0.102(9) Uani 1 1 d G U . . .
H154 H 0.018293 0.472829 0.126927 0.122 Uiso 1 1 calc R U . . .
C155 C 0.0515(8) 0.4960(7) 0.1745(6) 0.129(11) Uani 1 1 d G U . . .
H155 H 0.034413 0.467297 0.196682 0.154 Uiso 1 1 calc R U . . .
C156 C 0.0858(9) 0.5343(8) 0.1836(5) 0.106(9) Uani 1 1 d G U . . .
H156 H 0.092385 0.532022 0.212061 0.128 Uiso 1 1 calc R U . . .
C161 C 0.1213(10) 0.6421(6) 0.2212(4) 0.083(8) Uani 1 1 d G U . . .
C162 C 0.1619(7) 0.6560(6) 0.2421(6) 0.089(8) Uani 1 1 d G U . . .
H162 H 0.208102 0.652178 0.226997 0.107 Uiso 1 1 calc R U . . .
C163 C 0.1362(9) 0.6753(6) 0.2846(6) 0.085(8) Uani 1 1 d G U . . .
H163 H 0.164485 0.684995 0.299180 0.102 Uiso 1 1 calc R U . . .
C164 C 0.0699(10) 0.6808(6) 0.3063(5) 0.095(8) Uani 1 1 d G U . . .
H164 H 0.051973 0.694243 0.335913 0.114 Uiso 1 1 calc R U . . .
C165 C 0.0292(7) 0.6669(6) 0.2853(6) 0.101(9) Uani 1 1 d G U . . .
H165 H -0.016936 0.670731 0.300413 0.122 Uiso 1 1 calc R U . . .
C166 C 0.0549(9) 0.6475(6) 0.2428(6) 0.097(9) Uani 1 1 d G U . . .
H166 H 0.026689 0.637878 0.228230 0.116 Uiso 1 1 calc R U . . .
C171 C 0.2456(8) 0.4120(6) 0.2187(6) 0.092(8) Uani 1 1 d G U . . .
C172 C 0.2448(7) 0.4589(7) 0.2426(5) 0.094(8) Uani 1 1 d G U . . .
H172 H 0.244567 0.453023 0.272904 0.113 Uiso 1 1 calc R U . . .
C173 C 0.2444(7) 0.5145(6) 0.2220(5) 0.077(7) Uani 1 1 d G U . . .
H173 H 0.243821 0.546497 0.238246 0.092 Uiso 1 1 calc R U . . .
C174 C 0.2447(8) 0.5232(6) 0.1774(5) 0.092(8) Uani 1 1 d G U . . .
C175 C 0.2456(7) 0.4763(7) 0.1535(5) 0.087(8) Uani 1 1 d G U . . .
H175 H 0.245812 0.482168 0.123165 0.105 Uiso 1 1 calc R U . . .
C176 C 0.2460(8) 0.4207(6) 0.1741(5) 0.094(8) Uani 1 1 d G U . . .
H176 H 0.246573 0.388708 0.157801 0.113 Uiso 1 1 calc R U . . .
P21 P 0.1128(5) 0.9193(3) 0.6066(2) 0.102(3) Uani 1 1 d . . . . .
P22 P 0.1379(5) 0.7135(3) 0.4497(2) 0.107(3) Uani 1 1 d . . . . .
C201 C 0.1939(11) 0.9091(9) 0.5626(7) 0.086(8) Uani 1 1 d . U . . .
H20A H 0.201371 0.946689 0.545985 0.103 Uiso 1 1 calc R U . . .
H20B H 0.228589 0.897128 0.577124 0.103 Uiso 1 1 calc R U . . .
C202 C 0.2149(13) 0.7338(11) 0.4360(9) 0.116(10) Uani 1 1 d . U . . .
H20C H 0.247333 0.699139 0.438910 0.139 Uiso 1 1 calc R U . . .
H20D H 0.228414 0.748444 0.404235 0.139 Uiso 1 1 calc R U . . .
C211 C 0.1124(10) 0.9806(5) 0.6397(5) 0.072(7) Uani 1 1 d DG U . . .
C212 C 0.1709(8) 1.0008(7) 0.6345(4) 0.120(10) Uani 1 1 d DG U . . .
H212 H 0.210845 0.984288 0.613149 0.144 Uiso 1 1 calc R U . . .
C213 C 0.1708(7) 1.0451(7) 0.6604(6) 0.112(10) Uani 1 1 d DG U . . .
H213 H 0.210645 1.058841 0.656849 0.135 Uiso 1 1 calc R U . . .
C214 C 0.1122(9) 1.0692(5) 0.6916(5) 0.068(7) Uani 1 1 d DG U . . .
H214 H 0.112078 1.099444 0.709362 0.082 Uiso 1 1 calc R U . . .
C215 C 0.0537(7) 1.0490(6) 0.6969(4) 0.092(8) Uani 1 1 d DG U . . .
H215 H 0.013770 1.065534 0.718238 0.110 Uiso 1 1 calc R U . . .
C216 C 0.0539(7) 1.0047(7) 0.6710(6) 0.106(9) Uani 1 1 d DG U . . .
H216 H 0.013998 0.990962 0.674537 0.127 Uiso 1 1 calc R U . . .
C221 C 0.0445(7) 0.9346(8) 0.5827(5) 0.092(8) Uani 1 1 d G U . . .
C222 C 0.0186(8) 0.9925(7) 0.5747(5) 0.098(8) Uani 1 1 d G U . . .
H222 H 0.037501 1.023051 0.580445 0.118 Uiso 1 1 calc R U . . .
C223 C -0.0353(9) 1.0054(7) 0.5583(5) 0.097(9) Uani 1 1 d G U . . .
H223 H -0.052859 1.044674 0.552927 0.116 Uiso 1 1 calc R U . . .
C224 C -0.0634(8) 0.9604(8) 0.5499(5) 0.106(9) Uani 1 1 d G U . . .
H224 H -0.099826 0.969097 0.538764 0.127 Uiso 1 1 calc R U . . .
C225 C -0.0375(9) 0.9024(7) 0.5579(5) 0.103(9) Uani 1 1 d G U . . .
H225 H -0.056397 0.871890 0.552166 0.124 Uiso 1 1 calc R U . . .
C226 C 0.0164(9) 0.8895(6) 0.5743(5) 0.099(9) Uani 1 1 d G U . . .
H226 H 0.033957 0.850255 0.579673 0.119 Uiso 1 1 calc R U . . .
C231 C 0.1022(9) 0.8564(6) 0.6439(5) 0.077(7) Uani 1 1 d G U . . .
C232 C 0.1564(7) 0.8160(7) 0.6472(5) 0.087(8) Uani 1 1 d G U . . .
H232 H 0.199648 0.820998 0.628663 0.105 Uiso 1 1 calc R U . . .
C233 C 0.1471(8) 0.7684(6) 0.6777(5) 0.104(9) Uani 1 1 d G U . . .
H233 H 0.183968 0.740894 0.679988 0.125 Uiso 1 1 calc R U . . .
C234 C 0.0835(9) 0.7611(6) 0.7049(5) 0.094(8) Uani 1 1 d G U . . .
H234 H 0.077156 0.728660 0.725674 0.113 Uiso 1 1 calc R U . . .
C235 C 0.0293(7) 0.8015(7) 0.7016(5) 0.095(8) Uani 1 1 d G U . . .
H235 H -0.013968 0.796549 0.720065 0.114 Uiso 1 1 calc R U . . .
C236 C 0.0386(8) 0.8492(6) 0.6711(5) 0.074(7) Uani 1 1 d G U . . .
H236 H 0.001699 0.876685 0.668804 0.088 Uiso 1 1 calc R U . . .
C241 C 0.1465(10) 0.6513(6) 0.4165(5) 0.066(6) Uani 1 1 d G U . . .
C242 C 0.2082(8) 0.6211(7) 0.3937(5) 0.115(10) Uani 1 1 d G U . . .
H242 H 0.247083 0.632079 0.395487 0.138 Uiso 1 1 calc R U . . .
C243 C 0.2128(8) 0.5747(7) 0.3681(5) 0.123(10) Uani 1 1 d G U . . .
H243 H 0.254872 0.554063 0.352517 0.148 Uiso 1 1 calc R U . . .
C244 C 0.1558(11) 0.5586(6) 0.3655(5) 0.084(8) Uani 1 1 d G U . . .
H244 H 0.158950 0.526979 0.348048 0.101 Uiso 1 1 calc R U . . .
C245 C 0.0941(8) 0.5889(7) 0.3883(5) 0.103(9) Uani 1 1 d G U . . .
H245 H 0.055202 0.577849 0.386474 0.124 Uiso 1 1 calc R U . . .
C246 C 0.0894(8) 0.6352(7) 0.4138(5) 0.097(8) Uani 1 1 d G U . . .
H246 H 0.047363 0.655905 0.429395 0.116 Uiso 1 1 calc R U . . .
C251 C 0.1025(8) 0.6959(8) 0.5087(4) 0.095(8) Uani 1 1 d DG U . . .
C252 C 0.0924(8) 0.6391(7) 0.5227(5) 0.094(8) Uani 1 1 d DG U . . .
H252 H 0.098746 0.611504 0.501095 0.113 Uiso 1 1 calc R U . . .
C253 C 0.0729(8) 0.6227(5) 0.5685(6) 0.123(10) Uani 1 1 d DG U . . .
H253 H 0.065993 0.583996 0.578019 0.147 Uiso 1 1 calc R U . . .
C254 C 0.0636(8) 0.6632(8) 0.6002(4) 0.095(8) Uani 1 1 d DG U . . .
H254 H 0.050371 0.652061 0.631358 0.114 Uiso 1 1 calc R U . . .
C255 C 0.0737(8) 0.7200(7) 0.5862(5) 0.106(9) Uani 1 1 d DG U . . .
H255 H 0.067373 0.747636 0.607808 0.127 Uiso 1 1 calc R U . . .
C256 C 0.0932(8) 0.7364(6) 0.5405(6) 0.117(10) Uani 1 1 d DG U . . .
H256 H 0.100162 0.775132 0.530961 0.140 Uiso 1 1 calc R U . . .
C261 C 0.0893(8) 0.7700(6) 0.4298(6) 0.080(7) Uani 1 1 d G U . . .
C262 C 0.0357(9) 0.8042(7) 0.4583(5) 0.091(8) Uani 1 1 d G U . . .
H262 H 0.025721 0.798187 0.489997 0.109 Uiso 1 1 calc R U . . .
C263 C -0.0034(8) 0.8473(7) 0.4407(6) 0.088(8) Uani 1 1 d G U . . .
H263 H -0.040004 0.870656 0.460244 0.106 Uiso 1 1 calc R U . . .
C264 C 0.0112(9) 0.8561(6) 0.3944(6) 0.106(9) Uani 1 1 d G U . . .
H264 H -0.015517 0.885550 0.382315 0.127 Uiso 1 1 calc R U . . .
C265 C 0.0648(9) 0.8219(8) 0.3658(5) 0.096(8) Uani 1 1 d G U . . .
H265 H 0.074733 0.827956 0.334184 0.115 Uiso 1 1 calc R U . . .
C266 C 0.1038(8) 0.7789(7) 0.3835(6) 0.105(9) Uani 1 1 d G U . . .
H266 H 0.140450 0.755476 0.363939 0.126 Uiso 1 1 calc R U . . .
C271 C 0.2010(9) 0.8631(8) 0.5285(6) 0.087(8) Uani 1 1 d G U . . .
C272 C 0.1792(8) 0.8790(6) 0.4918(7) 0.119(10) Uani 1 1 d G U . . .
H272 H 0.158722 0.917683 0.487822 0.143 Uiso 1 1 calc R U . . .
C273 C 0.1871(8) 0.8385(9) 0.4608(5) 0.101(9) Uani 1 1 d G U . . .
H273 H 0.172165 0.849362 0.435576 0.121 Uiso 1 1 calc R U . . .
C274 C 0.2169(9) 0.7820(8) 0.4666(6) 0.110(10) Uani 1 1 d G U . . .
C275 C 0.2387(8) 0.7661(7) 0.5034(7) 0.122(10) Uani 1 1 d G U . . .
H275 H 0.259150 0.727407 0.507383 0.146 Uiso 1 1 calc R U . . .
C276 C 0.2308(8) 0.8067(9) 0.5344(6) 0.125(11) Uani 1 1 d G U . . .
H276 H 0.245800 0.795783 0.559597 0.150 Uiso 1 1 calc R U . . .
P31 P 0.1212(5) 0.0434(3) -0.1656(2) 0.107(3) Uani 1 1 d . . . . .
P32 P 0.1600(4) 0.2490(3) -0.0308(2) 0.098(3) Uani 1 1 d . . . . .
C301 C 0.2018(12) 0.0341(10) -0.1582(8) 0.097(9) Uani 1 1 d . U . . .
H30A H 0.209781 -0.004998 -0.143911 0.116 Uiso 1 1 calc R U . . .
H30B H 0.235160 0.034412 -0.188482 0.116 Uiso 1 1 calc R U . . .
C302 C 0.2409(12) 0.2060(10) -0.0565(8) 0.095(8) Uani 1 1 d . U . . .
H30C H 0.270699 0.231685 -0.076693 0.114 Uiso 1 1 calc R U . . .
H30D H 0.260007 0.188977 -0.032686 0.114 Uiso 1 1 calc R U . . .
C311 C 0.1107(11) -0.0165(6) -0.1947(5) 0.075(7) Uani 1 1 d G U . . .
C312 C 0.1674(9) -0.0504(8) -0.2191(6) 0.132(11) Uani 1 1 d G U . . .
H312 H 0.209149 -0.043773 -0.218948 0.158 Uiso 1 1 calc R U . . .
C313 C 0.1638(9) -0.0937(7) -0.2437(5) 0.121(10) Uani 1 1 d G U . . .
H313 H 0.203061 -0.117180 -0.260572 0.145 Uiso 1 1 calc R U . . .
C314 C 0.1035(11) -0.1032(6) -0.2439(5) 0.083(7) Uani 1 1 d G U . . .
H314 H 0.100991 -0.133244 -0.260883 0.100 Uiso 1 1 calc R U . . .
C315 C 0.0467(8) -0.0694(8) -0.2195(5) 0.096(8) Uani 1 1 d G U . . .
H315 H 0.005012 -0.075936 -0.219586 0.115 Uiso 1 1 calc R U . . .
C316 C 0.0503(8) -0.0260(6) -0.1948(5) 0.089(8) Uani 1 1 d G U . . .
H316 H 0.011092 -0.002546 -0.177953 0.107 Uiso 1 1 calc R U . . .
C321 C 0.1102(9) 0.1090(6) -0.2033(5) 0.089(8) Uani 1 1 d G U . . .
C322 C 0.1617(8) 0.1355(7) -0.2294(5) 0.090(8) Uani 1 1 d G U . . .
H322 H 0.205501 0.119333 -0.230273 0.108 Uiso 1 1 calc R U . . .
C323 C 0.1504(8) 0.1850(7) -0.2543(5) 0.076(7) Uani 1 1 d G U . . .
H323 H 0.186311 0.203480 -0.272495 0.091 Uiso 1 1 calc R U . . .
C324 C 0.0875(9) 0.2081(6) -0.2531(5) 0.087(8) Uani 1 1 d G U . . .
H324 H 0.079681 0.242660 -0.270473 0.104 Uiso 1 1 calc R U . . .
C325 C 0.0360(8) 0.1817(7) -0.2271(5) 0.096(8) Uani 1 1 d G U . . .
H325 H -0.007787 0.197790 -0.226259 0.115 Uiso 1 1 calc R U . . .
C326 C 0.0473(8) 0.1322(7) -0.2021(5) 0.091(8) Uani 1 1 d G U . . .
H326 H 0.011381 0.113743 -0.183950 0.109 Uiso 1 1 calc R U . . .
C331 C 0.0568(7) 0.0503(7) -0.1119(5) 0.075(7) Uani 1 1 d G U . . .
C332 C 0.0318(8) 0.1043(6) -0.0952(5) 0.095(8) Uani 1 1 d G U . . .
H332 H 0.050099 0.137164 -0.111060 0.114 Uiso 1 1 calc R U . . .
C333 C -0.0196(7) 0.1110(6) -0.0558(5) 0.076(7) Uani 1 1 d G U . . .
H333 H -0.036887 0.148446 -0.044278 0.091 Uiso 1 1 calc R U . . .
C334 C -0.0459(7) 0.0636(7) -0.0329(5) 0.098(8) Uani 1 1 d G U . . .
H334 H -0.081525 0.068261 -0.005560 0.117 Uiso 1 1 calc R U . . .
C335 C -0.0209(8) 0.0096(6) -0.0495(5) 0.117(10) Uani 1 1 d G U . . .
H335 H -0.039188 -0.023198 -0.033714 0.141 Uiso 1 1 calc R U . . .
C336 C 0.0304(8) 0.0030(6) -0.0890(5) 0.088(8) Uani 1 1 d G U . . .
H336 H 0.047716 -0.034497 -0.100538 0.105 Uiso 1 1 calc R U . . .
C341 C 0.1681(10) 0.3096(6) -0.0011(5) 0.081(7) Uani 1 1 d G U . . .
C342 C 0.2288(9) 0.3256(7) -0.0114(5) 0.101(9) Uani 1 1 d G U . . .
H342 H 0.264896 0.307630 -0.034947 0.121 Uiso 1 1 calc R U . . .
C343 C 0.2376(8) 0.3673(7) 0.0119(6) 0.114(10) Uani 1 1 d G U . . .
H343 H 0.279794 0.378463 0.004681 0.137 Uiso 1 1 calc R U . . .
C344 C 0.1857(10) 0.3930(6) 0.0457(5) 0.084(8) Uani 1 1 d G U . . .
H344 H 0.191840 0.422099 0.061974 0.101 Uiso 1 1 calc R U . . .
C345 C 0.1250(8) 0.3770(7) 0.0560(5) 0.094(8) Uani 1 1 d G U . . .
H345 H 0.088924 0.395015 0.079510 0.113 Uiso 1 1 calc R U . . .
C346 C 0.1162(8) 0.3353(7) 0.0327(6) 0.106(9) Uani 1 1 d G U . . .
H346 H 0.074035 0.324135 0.039928 0.127 Uiso 1 1 calc R U . . .
C351 C 0.1090(8) 0.2044(6) 0.0103(5) 0.082(7) Uani 1 1 d G U . . .
C352 C 0.1255(7) 0.1944(6) 0.0502(5) 0.064(6) Uani 1 1 d G U . . .
H352 H 0.160762 0.210621 0.053022 0.077 Uiso 1 1 calc R U . . .
C353 C 0.0899(8) 0.1603(6) 0.0860(5) 0.080(7) Uani 1 1 d G U . . .
H353 H 0.100993 0.153486 0.112995 0.096 Uiso 1 1 calc R U . . .
C354 C 0.0377(8) 0.1362(6) 0.0819(5) 0.094(8) Uani 1 1 d G U . . .
H354 H 0.013616 0.113134 0.106034 0.113 Uiso 1 1 calc R U . . .
C355 C 0.0212(7) 0.1463(6) 0.0420(6) 0.097(8) Uani 1 1 d G U . . .
H355 H -0.014111 0.130052 0.039204 0.116 Uiso 1 1 calc R U . . .
C356 C 0.0568(9) 0.1803(7) 0.0062(5) 0.109(9) Uani 1 1 d G U . . .
H356 H 0.045665 0.187138 -0.020791 0.130 Uiso 1 1 calc R U . . .
C361 C 0.1156(7) 0.2757(8) -0.0692(5) 0.086(8) Uani 1 1 d DG U . . .
C362 C 0.1088(8) 0.2388(5) -0.0985(6) 0.109(9) Uani 1 1 d DG U . . .
H362 H 0.120811 0.198070 -0.094697 0.130 Uiso 1 1 calc R U . . .
C363 C 0.0842(8) 0.2616(8) -0.1333(5) 0.107(9) Uani 1 1 d DG U . . .
H363 H 0.079536 0.236461 -0.153330 0.128 Uiso 1 1 calc R U . . .
C364 C 0.0665(8) 0.3213(8) -0.1389(5) 0.113(10) Uani 1 1 d DG U . . .
H364 H 0.049767 0.336877 -0.162664 0.135 Uiso 1 1 calc R U . . .
C365 C 0.0734(8) 0.3582(5) -0.1096(6) 0.112(10) Uani 1 1 d DG U . . .
H365 H 0.061367 0.398955 -0.113446 0.135 Uiso 1 1 calc R U . . .
C366 C 0.0979(8) 0.3354(7) -0.0748(5) 0.096(8) Uani 1 1 d DG U . . .
H366 H 0.102596 0.360538 -0.054784 0.116 Uiso 1 1 calc R U . . .
C371 C 0.2143(8) 0.0771(6) -0.1313(6) 0.095(8) Uani 1 1 d G U . . .
C372 C 0.2475(8) 0.1213(7) -0.1534(5) 0.089(8) Uani 1 1 d G U . . .
H372 H 0.262778 0.124135 -0.185346 0.107 Uiso 1 1 calc R U . . .
C373 C 0.2586(7) 0.1616(6) -0.1294(6) 0.100(9) Uani 1 1 d G U . . .
H373 H 0.281586 0.192211 -0.144791 0.120 Uiso 1 1 calc R U . . .
C374 C 0.2365(8) 0.1575(6) -0.0833(5) 0.078(7) Uani 1 1 d G U . . .
C375 C 0.2032(7) 0.1132(7) -0.0612(5) 0.083(7) Uani 1 1 d G U . . .
H375 H 0.187910 0.110444 -0.029246 0.099 Uiso 1 1 calc R U . . .
C376 C 0.1921(7) 0.0730(6) -0.0851(6) 0.076(7) Uani 1 1 d G U . . .
H376 H 0.169140 0.042370 -0.069801 0.091 Uiso 1 1 calc R U . . .
P41 P 0.5167(5) -0.0862(3) 0.1144(3) 0.132(3) Uani 1 1 d . . . . .
C401 C 0.5346(13) -0.1004(12) 0.0560(9) 0.142(12) Uani 1 1 d D U . . .
H40A H 0.582402 -0.114981 0.043188 0.171 Uiso 1 1 calc R U . . .
H40B H 0.510525 -0.131494 0.054414 0.171 Uiso 1 1 calc R U . . .
C411 C 0.5499(10) -0.1469(11) 0.1396(10) 0.155(13) Uani 1 1 d G U . . .
C412 C 0.5634(11) -0.2003(15) 0.1216(7) 0.189(16) Uani 1 1 d G U . . .
H412 H 0.558484 -0.203573 0.093237 0.226 Uiso 1 1 calc R U . . .
C413 C 0.5842(11) -0.2488(10) 0.1447(10) 0.206(18) Uani 1 1 d G U . . .
H413 H 0.593548 -0.285793 0.132290 0.247 Uiso 1 1 calc R U . . .
C414 C 0.5914(10) -0.2441(11) 0.1858(9) 0.144(12) Uani 1 1 d G U . . .
H414 H 0.605752 -0.277721 0.201702 0.173 Uiso 1 1 calc R U . . .
C415 C 0.5778(11) -0.1907(14) 0.2037(7) 0.223(19) Uani 1 1 d G U . . .
H415 H 0.582762 -0.187385 0.232142 0.267 Uiso 1 1 calc R U . . .
C416 C 0.5571(11) -0.1421(10) 0.1807(10) 0.173(15) Uani 1 1 d G U . . .
H416 H 0.547686 -0.105152 0.193111 0.207 Uiso 1 1 calc R U . . .
C421 C 0.5597(14) -0.0292(10) 0.1159(9) 0.135(11) Uani 1 1 d G U . . .
C422 C 0.6246(14) -0.0289(9) 0.0895(7) 0.149(13) Uani 1 1 d G U . . .
H422 H 0.646655 -0.058602 0.068980 0.178 Uiso 1 1 calc R U . . .
C423 C 0.6575(10) 0.0144(13) 0.0930(7) 0.174(15) Uani 1 1 d G U . . .
H423 H 0.702125 0.014597 0.074907 0.209 Uiso 1 1 calc R U . . .
C424 C 0.6255(15) 0.0576(10) 0.1229(9) 0.189(16) Uani 1 1 d G U . . .
H424 H 0.648046 0.087360 0.125391 0.227 Uiso 1 1 calc R U . . .
C425 C 0.5605(16) 0.0573(11) 0.1493(8) 0.25(2) Uani 1 1 d G U . . .
H425 H 0.538504 0.087005 0.169851 0.302 Uiso 1 1 calc R U . . .
C426 C 0.5276(10) 0.0140(13) 0.1458(8) 0.196(16) Uani 1 1 d G U . . .
H426 H 0.483006 0.013835 0.163898 0.235 Uiso 1 1 calc R U . . .
C431 C 0.4299(6) -0.0658(7) 0.1436(5) 0.086(8) Uani 1 1 d DG U . . .
C432 C 0.3941(9) -0.0150(6) 0.1315(4) 0.082(7) Uani 1 1 d DG U . . .
H432 H 0.416073 0.011718 0.109501 0.098 Uiso 1 1 calc R U . . .
C433 C 0.3259(9) -0.0032(6) 0.1516(6) 0.118(10) Uani 1 1 d DG U . . .
H433 H 0.301469 0.031561 0.143282 0.142 Uiso 1 1 calc R U . . .
C434 C 0.2937(6) -0.0422(8) 0.1838(5) 0.092(8) Uani 1 1 d DG U . . .
H434 H 0.247166 -0.034182 0.197474 0.110 Uiso 1 1 calc R U . . .
C435 C 0.3295(8) -0.0931(6) 0.1959(4) 0.078(7) Uani 1 1 d DG U . . .
H435 H 0.307496 -0.119775 0.217886 0.093 Uiso 1 1 calc R U . . .
C436 C 0.3976(8) -0.1049(5) 0.1758(5) 0.082(7) Uani 1 1 d DG U . . .
H436 H 0.422080 -0.139638 0.184091 0.099 Uiso 1 1 calc R U . . .
C471 C 0.5164(7) -0.0476(5) 0.0267(4) 0.104(9) Uani 1 1 d D U . . .
C472 C 0.5635(6) -0.0131(7) 0.0032(7) 0.107(9) Uani 1 1 d D U . . .
H472 H 0.606783 -0.021873 0.005423 0.129 Uiso 1 1 calc R U . . .
C476 C 0.4529(7) -0.0344(7) 0.0238(7) 0.116(10) Uani 1 1 d D U . . .
H473 H 0.420623 -0.057755 0.040152 0.139 Uiso 1 1 calc R U . . .
C1 C 0.3706(15) 0.3889(11) 0.5295(11) 0.154(8) Uiso 0.5 1 d D . P . .
H11 H 0.414226 0.366900 0.527830 0.231 Uiso 0.5 1 calc R U P . .
H12 H 0.375617 0.421528 0.507148 0.231 Uiso 0.5 1 calc R U P . .
H13 H 0.348800 0.403664 0.559625 0.231 Uiso 0.5 1 calc R U P . .
N1 N 0.3311(11) 0.3514(8) 0.5204(6) 0.154(8) Uiso 0.5 1 d D . P . .
C2 C 0.3522(10) 0.2948(8) 0.5111(8) 0.154(8) Uiso 0.5 1 d D . P . .
H2 H 0.394441 0.273226 0.509289 0.185 Uiso 0.5 1 calc R U P . .
N2 N 0.3029(10) 0.2756(9) 0.5050(6) 0.154(8) Uiso 0.5 1 d D . P . .
C3 C 0.2489(10) 0.3192(11) 0.5101(11) 0.154(8) Uiso 0.5 1 d D . P . .
H3 H 0.207395 0.316525 0.507319 0.185 Uiso 0.5 1 calc R U P . .
C4 C 0.2687(11) 0.3678(10) 0.5200(10) 0.154(8) Uiso 0.5 1 d D . P . .
H4 H 0.243038 0.405320 0.525427 0.185 Uiso 0.5 1 calc R U P . .
C5 C 0.3019(14) 0.2163(10) 0.4937(10) 0.154(8) Uiso 0.5 1 d D . P . .
H5A H 0.263388 0.217363 0.483349 0.185 Uiso 0.5 1 calc R U P . .
H5B H 0.295421 0.190823 0.521419 0.185 Uiso 0.5 1 calc R U P . .
C6 C 0.3629(14) 0.1897(12) 0.4582(12) 0.154(8) Uiso 0.5 1 d D . P . .
H6A H 0.398612 0.212701 0.453576 0.185 Uiso 0.5 1 calc R U P . .
H6B H 0.377795 0.149831 0.468543 0.185 Uiso 0.5 1 calc R U P . .
C7 C 0.350(3) 0.1879(14) 0.4146(9) 0.154(8) Uiso 0.5 1 d D . P . .
H7A H 0.378836 0.211308 0.391096 0.185 Uiso 0.5 1 calc R U P . .
H7B H 0.303545 0.205540 0.418100 0.185 Uiso 0.5 1 calc R U P . .
C8 C 0.362(3) 0.1259(18) 0.3992(14) 0.154(8) Uiso 0.5 1 d D . P . .
H8A H 0.352963 0.126770 0.370684 0.231 Uiso 0.5 1 calc R U P . .
H8B H 0.408086 0.108526 0.395025 0.231 Uiso 0.5 1 calc R U P . .
H8C H 0.332806 0.102758 0.422025 0.231 Uiso 0.5 1 calc R U P . .


_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
Gd1 O06W 2.323(13) . ?
Gd1 O04W 2.334(12) . ?
Gd1 O07W 2.335(12) . ?
Gd1 O03W 2.335(13) . ?
Gd1 O02W 2.336(12) . ?
Gd1 O01W 2.340(11) . ?
Gd1 O05W 2.346(13) . ?
Gd1 O43A 2.630(19) . ?
Gd2 O11W 2.296(14) . ?
Gd2 O12W 2.320(14) . ?
Gd2 O08W 2.323(11) . ?
Gd2 O10W 2.324(14) . ?
Gd2 O14W 2.326(14) . ?
Gd2 O09W 2.329(14) . ?
Gd2 O13W 2.341(14) . ?
Gd2 O15W 2.342(14) . ?
O1A C11A 1.361(11) . ?
O1A H1A 0.8400 . ?
C11A C12A 1.393(3) . ?
C11A C16A 1.393(3) . ?
C12A C13A 1.394(3) . ?
C12A C1A 1.51(3) . ?
C13A C14A 1.393(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.393(3) . ?
C14A S1A 1.753(10) . ?
C15A C16A 1.394(3) . ?
C15A H15A 0.9500 . ?
C16A C4A 1.52(2) . ?
S1A O13A 1.387(18) . ?
S1A O11A 1.39(2) . ?
S1A O12A 1.42(3) . ?
C1A C26A 1.50(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O2A C21A 1.340(11) . ?
O2A H2A 0.8400 . ?
C21A C22A 1.394(3) . ?
C21A C26A 1.394(3) . ?
C22A C23A 1.394(3) . ?
C22A C2A 1.49(2) . ?
C23A C24A 1.394(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.394(3) . ?
C24A S2A 1.773(10) . ?
C25A C26A 1.394(3) . ?
C25A H25A 0.9500 . ?
S2A O25A 1.442(12) . ?
S2A O23A 1.462(12) . ?
S2A O21A 1.463(12) . ?
S2A O22A 1.466(12) . ?
S2A O26A 1.473(12) . ?
S2A O24A 1.482(12) . ?
C2A C36A 1.48(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
O3A C31A 1.347(11) . ?
O3A H3A 0.8400 . ?
C31A C32A 1.395(3) . ?
C31A C36A 1.395(3) . ?
C32A C33A 1.396(3) . ?
C32A C3A 1.51(2) . ?
C33A C34A 1.395(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.395(3) . ?
C34A S3A 1.754(10) . ?
C35A C36A 1.396(3) . ?
C35A H35A 0.9500 . ?
S3A O33A 1.41(2) . ?
S3A O31A 1.50(2) . ?
S3A O32A 1.52(2) . ?
C3A C46A 1.53(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
O4A C41A 1.361(11) . ?
O4A H4A 0.8400 . ?
C41A C46A 1.393(3) . ?
C41A C42A 1.394(3) . ?
C42A C43A 1.393(3) . ?
C42A C4A 1.502(19) . ?
C43A C44A 1.393(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.394(3) . ?
C44A S4A 1.769(10) . ?
C45A C46A 1.394(3) . ?
C45A H45A 0.9500 . ?
S4A O42A 1.410(11) . ?
S4A O45A 1.424(11) . ?
S4A O44A 1.444(11) . ?
S4A O41A 1.469(11) . ?
S4A O43A 1.496(12) . ?
S4A O46A 1.519(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O1B C11B 1.337(11) . ?
O1B H1B 0.8400 . ?
C11B C12B 1.388(3) . ?
C11B C16B 1.390(3) . ?
C12B C13B 1.391(3) . ?
C12B C1B 1.53(3) . ?
C13B C14B 1.390(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.389(3) . ?
C14B S1B 1.747(11) . ?
C15B C16B 1.391(3) . ?
C15B H15B 0.9500 . ?
C16B C4B 1.55(3) . ?
S1B O11B 1.33(2) . ?
S1B O12B 1.45(3) . ?
S1B O13B 1.45(3) . ?
C1B C26B 1.58(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
O2B C21B 1.354(11) . ?
O2B H2B 0.8400 . ?
C21B C22B 1.395(3) . ?
C21B C26B 1.396(3) . ?
C22B C23B 1.395(3) . ?
C22B C2B 1.54(2) . ?
C23B C24B 1.395(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.396(3) . ?
C24B S2B 1.752(10) . ?
C25B C26B 1.395(3) . ?
C25B H25B 0.9500 . ?
S2B O23B 1.37(2) . ?
S2B O22B 1.37(2) . ?
S2B O21B 1.43(2) . ?
C2B C36B 1.53(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
O3B C31B 1.359(11) . ?
O3B H3B 0.8400 . ?
C31B C36B 1.394(3) . ?
C31B C32B 1.395(3) . ?
C32B C33B 1.396(3) . ?
C32B C3B 1.58(3) . ?
C33B C34B 1.394(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.395(3) . ?
C34B S3B 1.763(11) . ?
C35B C36B 1.396(3) . ?
C35B H35B 0.9500 . ?
S3B O33B 1.34(2) . ?
S3B O32B 1.36(3) . ?
S3B O31B 1.39(3) . ?
C3B C46B 1.47(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
O4B C41B 1.353(11) . ?
O4B H4B 0.8400 . ?
C41B C46B 1.394(3) . ?
C41B C42B 1.395(3) . ?
C42B C43B 1.395(3) . ?
C42B C4B 1.53(2) . ?
C43B C44B 1.393(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.395(3) . ?
C44B S4B 1.777(11) . ?
C45B C46B 1.394(3) . ?
C45B H45B 0.9500 . ?
S4B O42B 1.32(3) . ?
S4B O41B 1.43(2) . ?
S4B O43B 1.56(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O1C C11C 1.357(11) . ?
O1C H1C 0.8400 . ?
C11C C16C 1.393(3) . ?
C11C C12C 1.394(3) . ?
C12C C13C 1.394(3) . ?
C12C C1C 1.524(12) . ?
C13C C14C 1.393(3) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.393(3) . ?
C14C S1C 1.764(10) . ?
C15C C16C 1.395(3) . ?
C15C H15C 0.9500 . ?
C16C C4C 1.59(3) . ?
S1C O11C 1.419(17) . ?
S1C O12C 1.45(2) . ?
S1C O13C 1.51(2) . ?
C1C C26C 1.48(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
O2C C21C 1.355(11) . ?
O2C H2C 0.8400 . ?
C21C C22C 1.391(3) . ?
C21C C26C 1.393(3) . ?
C22C C23C 1.393(3) . ?
C22C C2C 1.53(3) . ?
C23C C24C 1.392(3) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.392(3) . ?
C24C S2C 1.751(10) . ?
C25C C26C 1.393(3) . ?
C25C H25C 0.9500 . ?
S2C O23C 1.35(2) . ?
S2C O22C 1.51(2) . ?
S2C O21C 1.53(2) . ?
C2C C36C 1.50(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
O3C C31C 1.362(11) . ?
O3C H3C 0.8400 . ?
C31C C36C 1.393(3) . ?
C31C C32C 1.393(3) . ?
C32C C33C 1.393(3) . ?
C32C C3C 1.61(2) . ?
C33C C34C 1.392(3) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.393(3) . ?
C34C S3C 1.771(10) . ?
C35C C36C 1.393(3) . ?
C35C H35C 0.9500 . ?
S3C O32C 1.35(2) . ?
S3C O31C 1.391(18) . ?
S3C O33C 1.42(2) . ?
C3C C46C 1.54(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
O4C C41C 1.361(11) . ?
O4C H4C 0.8400 . ?
C41C C42C 1.394(3) . ?
C41C C46C 1.394(3) . ?
C42C C43C 1.394(3) . ?
C42C C4C 1.47(3) . ?
C43C C44C 1.394(3) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.393(3) . ?
C44C S4C 1.759(10) . ?
C45C C46C 1.394(3) . ?
C45C H45C 0.9500 . ?
S4C O43C 1.434(19) . ?
S4C O41C 1.462(19) . ?
S4C O42C 1.48(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
P11 C121 1.758(15) . ?
P11 C111 1.810(14) . ?
P11 C131 1.828(16) . ?
P11 C101 1.86(2) . ?
P12 C161 1.782(15) . ?
P12 C141 1.789(14) . ?
P12 C151 1.789(16) . ?
P12 C102 1.85(2) . ?
C101 C171 1.54(2) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C174 1.50(2) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C111 C112 1.374(8) . ?
C111 C116 1.374(8) . ?
C112 C113 1.373(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.374(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.374(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.372(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.392(3) . ?
C121 C122 1.392(3) . ?
C122 C123 1.392(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.393(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.392(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.392(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.370(8) . ?
C131 C136 1.371(8) . ?
C132 C133 1.370(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.371(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.369(8) . ?
C134 H134 0.9500 . ?
C135 C136 1.370(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.390(8) . ?
C141 C146 1.390(8) . ?
C142 C143 1.388(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.389(8) . ?
C143 H143 0.9500 . ?
C144 C145 1.390(8) . ?
C144 H144 0.9500 . ?
C145 C146 1.388(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C156 1.377(8) . ?
C151 C152 1.378(8) . ?
C152 C153 1.378(8) . ?
C152 H152 0.9500 . ?
C153 C154 1.377(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.378(8) . ?
C154 H154 0.9500 . ?
C155 C156 1.377(8) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C162 1.365(8) . ?
C161 C166 1.366(8) . ?
C162 C163 1.364(8) . ?
C162 H162 0.9500 . ?
C163 C164 1.366(8) . ?
C163 H163 0.9500 . ?
C164 C165 1.366(8) . ?
C164 H164 0.9500 . ?
C165 C166 1.364(8) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 C172 1.396(7) . ?
C171 C176 1.397(7) . ?
C172 C173 1.395(7) . ?
C172 H172 0.9500 . ?
C173 C174 1.397(7) . ?
C173 H173 0.9500 . ?
C174 C175 1.396(7) . ?
C175 C176 1.395(7) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
P21 C231 1.786(13) . ?
P21 C201 1.84(2) . ?
P21 C221 1.843(17) . ?
P21 C211 1.866(13) . ?
P22 C202 1.73(3) . ?
P22 C261 1.737(15) . ?
P22 C251 1.799(14) . ?
P22 C241 1.832(14) . ?
C201 C271 1.56(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C274 1.58(3) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C211 C216 1.391(3) . ?
C211 C212 1.391(3) . ?
C212 C213 1.390(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.391(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.390(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.403(9) . ?
C221 C226 1.405(9) . ?
C222 C223 1.405(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.404(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.404(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.405(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.395(8) . ?
C231 C236 1.396(8) . ?
C232 C233 1.395(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.396(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.396(8) . ?
C234 H234 0.9500 . ?
C235 C236 1.394(8) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.394(8) . ?
C241 C246 1.394(8) . ?
C242 C243 1.392(8) . ?
C242 H242 0.9500 . ?
C243 C244 1.394(8) . ?
C243 H243 0.9500 . ?
C244 C245 1.393(8) . ?
C244 H244 0.9500 . ?
C245 C246 1.392(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.395(3) . ?
C251 C256 1.395(3) . ?
C252 C253 1.397(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.395(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.395(3) . ?
C254 H254 0.9500 . ?
C255 C256 1.395(3) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C261 C262 1.389(8) . ?
C261 C266 1.389(8) . ?
C262 C263 1.388(8) . ?
C262 H262 0.9500 . ?
C263 C264 1.389(8) . ?
C263 H263 0.9500 . ?
C264 C265 1.389(8) . ?
C264 H264 0.9500 . ?
C265 C266 1.388(8) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 C276 1.385(9) . ?
C271 C272 1.385(9) . ?
C272 C273 1.385(9) . ?
C272 H272 0.9500 . ?
C273 C274 1.385(9) . ?
C273 H273 0.9500 . ?
C274 C275 1.385(9) . ?
C275 C276 1.385(9) . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
P31 C331 1.806(15) . ?
P31 C301 1.82(2) . ?
P31 C311 1.847(15) . ?
P31 C321 1.874(14) . ?
P32 C361 1.784(14) . ?
P32 C351 1.789(15) . ?
P32 C302 1.83(2) . ?
P32 C341 1.850(15) . ?
C301 C371 1.50(3) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C374 1.52(3) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C311 C312 1.374(8) . ?
C311 C316 1.374(8) . ?
C312 C313 1.374(8) . ?
C312 H312 0.9500 . ?
C313 C314 1.375(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.374(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.373(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.364(8) . ?
C321 C326 1.365(8) . ?
C322 C323 1.363(8) . ?
C322 H322 0.9500 . ?
C323 C324 1.365(8) . ?
C323 H323 0.9500 . ?
C324 C325 1.364(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.363(8) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.370(8) . ?
C331 C336 1.370(8) . ?
C332 C333 1.371(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.371(8) . ?
C333 H333 0.9500 . ?
C334 C335 1.370(8) . ?
C334 H334 0.9500 . ?
C335 C336 1.371(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C346 1.365(8) . ?
C341 C342 1.365(8) . ?
C342 C343 1.363(8) . ?
C342 H342 0.9500 . ?
C343 C344 1.364(8) . ?
C343 H343 0.9500 . ?
C344 C345 1.365(8) . ?
C344 H344 0.9500 . ?
C345 C346 1.363(8) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.406(8) . ?
C351 C356 1.406(8) . ?
C352 C353 1.405(8) . ?
C352 H352 0.9500 . ?
C353 C354 1.407(8) . ?
C353 H353 0.9500 . ?
C354 C355 1.405(8) . ?
C354 H354 0.9500 . ?
C355 C356 1.405(8) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C361 C366 1.391(3) . ?
C361 C362 1.392(3) . ?
C362 C363 1.392(3) . ?
C362 H362 0.9500 . ?
C363 C364 1.391(3) . ?
C363 H363 0.9500 . ?
C364 C365 1.392(3) . ?
C364 H364 0.9500 . ?
C365 C366 1.393(3) . ?
C365 H365 0.9500 . ?
C366 H366 0.9500 . ?
C371 C372 1.372(8) . ?
C371 C376 1.372(8) . ?
C372 C373 1.372(8) . ?
C372 H372 0.9500 . ?
C373 C374 1.372(8) . ?
C373 H373 0.9500 . ?
C374 C375 1.372(8) . ?
C375 C376 1.372(8) . ?
C375 H375 0.9500 . ?
C376 H376 0.9500 . ?
P41 C411 1.71(2) . ?
P41 C421 1.78(2) . ?
P41 C431 1.803(15) . ?
P41 C401 1.81(3) . ?
C401 C471 1.54(3) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C411 C412 1.374(11) . ?
C411 C416 1.374(11) . ?
C412 C413 1.373(11) . ?
C412 H412 0.9500 . ?
C413 C414 1.374(11) . ?
C413 H413 0.9500 . ?
C414 C415 1.373(11) . ?
C414 H414 0.9500 . ?
C415 C416 1.373(11) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.382(11) . ?
C421 C422 1.383(11) . ?
C422 C423 1.382(11) . ?
C422 H422 0.9500 . ?
C423 C424 1.381(11) . ?
C423 H423 0.9500 . ?
C424 C425 1.383(11) . ?
C424 H424 0.9500 . ?
C425 C426 1.382(11) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.391(3) . ?
C431 C436 1.391(3) . ?
C432 C433 1.393(3) . ?
C432 H432 0.9500 . ?
C433 C434 1.391(3) . ?
C433 H433 0.9500 . ?
C434 C435 1.391(3) . ?
C434 H434 0.9500 . ?
C435 C436 1.392(3) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C471 C476 1.390(12) . ?
C471 C472 1.393(12) . ?
C472 C476 1.395(9) 2_655 ?
C472 H472 0.9500 . ?
C476 H473 0.9500 . ?
C1 N1 1.447(7) . ?
C1 H11 0.9800 . ?
C1 H12 0.9800 . ?
C1 H13 0.9800 . ?
N1 C4 1.346(7) . ?
N1 C2 1.354(6) . ?
C2 N2 1.316(6) . ?
C2 H2 0.9500 . ?
N2 C3 1.384(6) . ?
N2 C5 1.480(7) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.504(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.503(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
O06W Gd1 O04W 135.9(8) . . ?
O06W Gd1 O07W 70.5(5) . . ?
O04W Gd1 O07W 71.4(5) . . ?
O06W Gd1 O03W 72.0(12) . . ?
O04W Gd1 O03W 75.1(11) . . ?
O07W Gd1 O03W 70.9(5) . . ?
O06W Gd1 O02W 71.0(10) . . ?
O04W Gd1 O02W 142.6(9) . . ?
O07W Gd1 O02W 106.8(9) . . ?
O03W Gd1 O02W 141.2(11) . . ?
O06W Gd1 O01W 75.9(8) . . ?
O04W Gd1 O01W 120.2(7) . . ?
O07W Gd1 O01W 135.8(9) . . ?
O03W Gd1 O01W 72.0(9) . . ?
O02W Gd1 O01W 87.9(8) . . ?
O06W Gd1 O05W 128.2(11) . . ?
O04W Gd1 O05W 70.6(5) . . ?
O07W Gd1 O05W 87.2(12) . . ?
O03W Gd1 O05W 143.7(11) . . ?
O02W Gd1 O05W 72.0(9) . . ?
O01W Gd1 O05W 136.8(11) . . ?
O06W Gd1 O43A 140.9(9) . . ?
O04W Gd1 O43A 78.6(8) . . ?
O07W Gd1 O43A 148.5(8) . . ?
O03W Gd1 O43A 110.8(9) . . ?
O02W Gd1 O43A 91.0(8) . . ?
O01W Gd1 O43A 68.8(7) . . ?
O05W Gd1 O43A 73.6(11) . . ?
O11W Gd2 O12W 74.5(5) . . ?
O11W Gd2 O08W 75.5(6) . . ?
O12W Gd2 O08W 87.6(7) . . ?
O11W Gd2 O10W 73.5(6) . . ?
O12W Gd2 O10W 131.2(8) . . ?
O08W Gd2 O10W 118.1(7) . . ?
O11W Gd2 O14W 156.7(9) . . ?
O12W Gd2 O14W 112.7(8) . . ?
O08W Gd2 O14W 125.6(7) . . ?
O10W Gd2 O14W 86.4(10) . . ?
O11W Gd2 O09W 110.9(9) . . ?
O12W Gd2 O09W 154.5(8) . . ?
O08W Gd2 O09W 70.6(5) . . ?
O10W Gd2 O09W 72.7(6) . . ?
O14W Gd2 O09W 72.7(5) . . ?
O11W Gd2 O13W 131.0(8) . . ?
O12W Gd2 O13W 71.6(5) . . ?
O08W Gd2 O13W 68.8(5) . . ?
O10W Gd2 O13W 153.9(9) . . ?
O14W Gd2 O13W 71.1(5) . . ?
O09W Gd2 O13W 87.8(10) . . ?
O11W Gd2 O15W 91.5(9) . . ?
O12W Gd2 O15W 71.9(5) . . ?
O08W Gd2 O15W 158.1(7) . . ?
O10W Gd2 O15W 73.1(5) . . ?
O14W Gd2 O15W 71.2(5) . . ?
O09W Gd2 O15W 131.1(7) . . ?
O13W Gd2 O15W 110.0(8) . . ?
C11A O1A H1A 109.5 . . ?
O1A C11A C12A 115.4(17) . . ?
O1A C11A C16A 124.5(17) . . ?
C12A C11A C16A 119.9 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C1A 123.1(18) . . ?
C13A C12A C1A 116.9(18) . . ?
C14A C13A C12A 120.1 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 119.9 . . ?
C15A C14A S1A 120.8(13) . . ?
C13A C14A S1A 118.9(13) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C16A C15A 120.0 . . ?
C11A C16A C4A 118.5(17) . . ?
C15A C16A C4A 121.4(17) . . ?
O13A S1A O11A 109.6(16) . . ?
O13A S1A O12A 114.3(15) . . ?
O11A S1A O12A 109.8(17) . . ?
O13A S1A C14A 109.6(12) . . ?
O11A S1A C14A 102.3(12) . . ?
O12A S1A C14A 110.6(14) . . ?
C26A C1A C12A 109.1(17) . . ?
C26A C1A H1AA 109.9 . . ?
C12A C1A H1AA 109.9 . . ?
C26A C1A H1AB 109.9 . . ?
C12A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
C21A O2A H2A 109.5 . . ?
O2A C21A C22A 120.4(16) . . ?
O2A C21A C26A 119.5(16) . . ?
C22A C21A C26A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C2A 122.0(17) . . ?
C23A C22A C2A 117.6(17) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A S2A 122.1(11) . . ?
C25A C24A S2A 117.9(11) . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A C1A 122.0(16) . . ?
C25A C26A C1A 118.0(16) . . ?
O23A S2A O21A 111.8(13) . . ?
O23A S2A O22A 113.2(13) . . ?
O21A S2A O22A 113.6(13) . . ?
O25A S2A O26A 114.1(13) . . ?
O25A S2A O24A 112.5(13) . . ?
O26A S2A O24A 108.7(12) . . ?
O25A S2A C24A 109.1(12) . . ?
O23A S2A C24A 106.1(12) . . ?
O21A S2A C24A 104.9(12) . . ?
O22A S2A C24A 106.5(12) . . ?
O26A S2A C24A 106.0(12) . . ?
O24A S2A C24A 105.9(12) . . ?
C36A C2A C22A 120(2) . . ?
C36A C2A H2AA 107.3 . . ?
C22A C2A H2AA 107.3 . . ?
C36A C2A H2AB 107.3 . . ?
C22A C2A H2AB 107.3 . . ?
H2AA C2A H2AB 106.9 . . ?
C31A O3A H3A 109.5 . . ?
O3A C31A C32A 121.1(15) . . ?
O3A C31A C36A 119.0(15) . . ?
C32A C31A C36A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A C3A 120.5(16) . . ?
C33A C32A C3A 119.4(16) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A S3A 121.2(13) . . ?
C35A C34A S3A 118.8(13) . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C31A C36A C2A 121.5(17) . . ?
C35A C36A C2A 118.5(17) . . ?
O33A S3A O31A 115.0(18) . . ?
O33A S3A O32A 112.9(18) . . ?
O31A S3A O32A 109.7(14) . . ?
O33A S3A C34A 106.6(13) . . ?
O31A S3A C34A 107.2(13) . . ?
O32A S3A C34A 104.8(13) . . ?
C32A C3A C46A 113.6(16) . . ?
C32A C3A H3AA 108.8 . . ?
C46A C3A H3AA 108.8 . . ?
C32A C3A H3AB 108.8 . . ?
C46A C3A H3AB 108.8 . . ?
H3AA C3A H3AB 107.7 . . ?
C41A O4A H4A 109.5 . . ?
O4A C41A C46A 124.9(14) . . ?
O4A C41A C42A 115.1(14) . . ?
C46A C41A C42A 119.9 . . ?
C43A C42A C41A 120.1 . . ?
C43A C42A C4A 120.4(15) . . ?
C41A C42A C4A 119.4(15) . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A S4A 121.8(10) . . ?
C45A C44A S4A 118.1(10) . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C41A C46A C45A 120.0 . . ?
C41A C46A C3A 119.0(14) . . ?
C45A C46A C3A 120.9(14) . . ?
O45A S4A O44A 119.4(13) . . ?
O42A S4A O41A 117.0(13) . . ?
O42A S4A O43A 113.7(12) . . ?
O41A S4A O43A 106.3(12) . . ?
O45A S4A O46A 111.1(12) . . ?
O44A S4A O46A 105.5(11) . . ?
O42A S4A C44A 110.2(12) . . ?
O45A S4A C44A 109.9(11) . . ?
O44A S4A C44A 108.8(11) . . ?
O41A S4A C44A 105.1(10) . . ?
O43A S4A C44A 103.4(10) . . ?
O46A S4A C44A 100.5(10) . . ?
S4A O43A Gd1 149.2(15) . . ?
C42A C4A C16A 112.5(16) . . ?
C42A C4A H4AA 109.1 . . ?
C16A C4A H4AA 109.1 . . ?
C42A C4A H4AB 109.1 . . ?
C16A C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
C11B O1B H1B 109.5 . . ?
O1B C11B C12B 124.6(17) . . ?
O1B C11B C16B 115.4(17) . . ?
C12B C11B C16B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B C1B 118.7(17) . . ?
C13B C12B C1B 121.2(17) . . ?
C14B C13B C12B 120.1 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 119.9 . . ?
C15B C14B S1B 119.0(14) . . ?
C13B C14B S1B 120.7(14) . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 120.0 . . ?
C11B C16B C4B 120.6(18) . . ?
C15B C16B C4B 119.3(18) . . ?
O11B S1B O12B 103.2(19) . . ?
O11B S1B O13B 123(2) . . ?
O12B S1B O13B 109.1(18) . . ?
O11B S1B C14B 108.1(15) . . ?
O12B S1B C14B 104.8(15) . . ?
O13B S1B C14B 106.8(14) . . ?
C12B C1B C26B 111.9(16) . . ?
C12B C1B H1BA 109.2 . . ?
C26B C1B H1BA 109.2 . . ?
C12B C1B H1BB 109.2 . . ?
C26B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?
C21B O2B H2B 109.5 . . ?
O2B C21B C22B 117.9(16) . . ?
O2B C21B C26B 121.9(16) . . ?
C22B C21B C26B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B C2B 120.4(17) . . ?
C21B C22B C2B 119.5(17) . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B S2B 117.8(13) . . ?
C25B C24B S2B 120.3(13) . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B C1B 119.1(16) . . ?
C21B C26B C1B 120.9(16) . . ?
O23B S2B O22B 109.6(14) . . ?
O23B S2B O21B 117.0(18) . . ?
O22B S2B O21B 112.5(15) . . ?
O23B S2B C24B 104.8(13) . . ?
O22B S2B C24B 109.6(12) . . ?
O21B S2B C24B 102.6(11) . . ?
C36B C2B C22B 113.6(19) . . ?
C36B C2B H2BA 108.9 . . ?
C22B C2B H2BA 108.9 . . ?
C36B C2B H2BB 108.9 . . ?
C22B C2B H2BB 108.9 . . ?
H2BA C2B H2BB 107.7 . . ?
C31B O3B H3B 109.5 . . ?
O3B C31B C36B 120.4(17) . . ?
O3B C31B C32B 119.4(17) . . ?
C36B C31B C32B 119.9 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B C3B 118.7(18) . . ?
C33B C32B C3B 121.3(18) . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B S3B 117.3(14) . . ?
C35B C34B S3B 122.3(14) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C31B C36B C35B 120.0 . . ?
C31B C36B C2B 126.3(18) . . ?
C35B C36B C2B 113.6(18) . . ?
O33B S3B O32B 121(2) . . ?
O33B S3B O31B 115(2) . . ?
O32B S3B O31B 103(2) . . ?
O33B S3B C34B 107.5(15) . . ?
O32B S3B C34B 109.5(15) . . ?
O31B S3B C34B 99.0(16) . . ?
C46B C3B C32B 109.1(18) . . ?
C46B C3B H3BA 109.9 . . ?
C32B C3B H3BA 109.9 . . ?
C46B C3B H3BB 109.9 . . ?
C32B C3B H3BB 109.9 . . ?
H3BA C3B H3BB 108.3 . . ?
C41B O4B H4B 109.5 . . ?
O4B C41B C46B 123.1(17) . . ?
O4B C41B C42B 116.9(17) . . ?
C46B C41B C42B 119.9 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B C4B 121.5(18) . . ?
C43B C42B C4B 118.3(18) . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C45B 119.9 . . ?
C43B C44B S4B 121.2(14) . . ?
C45B C44B S4B 118.4(14) . . ?
C46B C45B C44B 120.1 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C41B C46B C45B 120.0 . . ?
C41B C46B C3B 118.3(18) . . ?
C45B C46B C3B 121.7(18) . . ?
O42B S4B O41B 124(2) . . ?
O42B S4B O43B 107(2) . . ?
O41B S4B O43B 104.2(17) . . ?
O42B S4B C44B 107.3(15) . . ?
O41B S4B C44B 105.4(15) . . ?
O43B S4B C44B 108.2(15) . . ?
C42B C4B C16B 116.1(19) . . ?
C42B C4B H4BA 108.2 . . ?
C16B C4B H4BA 108.2 . . ?
C42B C4B H4BB 108.2 . . ?
C16B C4B H4BB 108.2 . . ?
H4BA C4B H4BB 107.4 . . ?
C11C O1C H1C 109.5 . . ?
O1C C11C C16C 119.3(17) . . ?
O1C C11C C12C 120.8(17) . . ?
C16C C11C C12C 119.9 . . ?
C11C C12C C13C 120.1 . . ?
C11C C12C C1C 121.4(18) . . ?
C13C C12C C1C 118.5(18) . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C15C C14C C13C 119.9 . . ?
C15C C14C S1C 123.2(14) . . ?
C13C C14C S1C 116.7(14) . . ?
C14C C15C C16C 120.1 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C11C C16C C15C 120.0 . . ?
C11C C16C C4C 120.1(17) . . ?
C15C C16C C4C 119.1(17) . . ?
O11C S1C O12C 116.2(15) . . ?
O11C S1C O13C 116.7(14) . . ?
O12C S1C O13C 107.6(15) . . ?
O11C S1C C14C 101.5(12) . . ?
O12C S1C C14C 105.7(13) . . ?
O13C S1C C14C 108.2(13) . . ?
C26C C1C C12C 112.8(18) . . ?
C26C C1C H1CA 109.0 . . ?
C12C C1C H1CA 109.0 . . ?
C26C C1C H1CB 109.0 . . ?
C12C C1C H1CB 109.0 . . ?
H1CA C1C H1CB 107.8 . . ?
C21C O2C H2C 109.5 . . ?
O2C C21C C22C 121.5(18) . . ?
O2C C21C C26C 118.5(18) . . ?
C22C C21C C26C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C C2C 118.7(18) . . ?
C23C C22C C2C 121.1(18) . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C25C C24C C23C 120.0 . . ?
C25C C24C S2C 126.3(14) . . ?
C23C C24C S2C 113.5(15) . . ?
C24C C25C C26C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C C1C 112.4(18) . . ?
C21C C26C C1C 127.5(18) . . ?
O23C S2C O22C 122.8(16) . . ?
O23C S2C O21C 106.9(14) . . ?
O22C S2C O21C 106.3(14) . . ?
O23C S2C C24C 105.3(13) . . ?
O22C S2C C24C 108.8(10) . . ?
O21C S2C C24C 105.6(13) . . ?
C36C C2C C22C 115.6(19) . . ?
C36C C2C H2CA 108.4 . . ?
C22C C2C H2CA 108.4 . . ?
C36C C2C H2CB 108.4 . . ?
C22C C2C H2CB 108.4 . . ?
H2CA C2C H2CB 107.5 . . ?
C31C O3C H3C 109.5 . . ?
O3C C31C C36C 121.5(17) . . ?
O3C C31C C32C 118.3(17) . . ?
C36C C31C C32C 120.0 . . ?
C31C C32C C33C 120.0 . . ?
C31C C32C C3C 119.1(17) . . ?
C33C C32C C3C 120.9(17) . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 119.9 . . ?
C33C C34C S3C 121.6(13) . . ?
C35C C34C S3C 118.3(13) . . ?
C34C C35C C36C 120.1 . . ?
C34C C35C H35C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C31C C36C C35C 120.0 . . ?
C31C C36C C2C 118.7(17) . . ?
C35C C36C C2C 121.0(17) . . ?
O32C S3C O31C 118.4(17) . . ?
O32C S3C O33C 105.2(16) . . ?
O31C S3C O33C 114.4(18) . . ?
O32C S3C C34C 104.9(13) . . ?
O31C S3C C34C 105.5(12) . . ?
O33C S3C C34C 107.6(14) . . ?
C46C C3C C32C 110.0(18) . . ?
C46C C3C H3CA 109.7 . . ?
C32C C3C H3CA 109.7 . . ?
C46C C3C H3CB 109.7 . . ?
C32C C3C H3CB 109.7 . . ?
H3CA C3C H3CB 108.2 . . ?
C41C O4C H4C 109.5 . . ?
O4C C41C C42C 115.0(19) . . ?
O4C C41C C46C 125.0(19) . . ?
C42C C41C C46C 119.9 . . ?
C41C C42C C43C 120.0 . . ?
C41C C42C C4C 122(2) . . ?
C43C C42C C4C 118(2) . . ?
C42C C43C C44C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C S4C 119.3(14) . . ?
C43C C44C S4C 120.7(14) . . ?
C44C C45C C46C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C41C C46C C45C 120.0 . . ?
C41C C46C C3C 118.2(18) . . ?
C45C C46C C3C 121.6(18) . . ?
O43C S4C O41C 109.4(12) . . ?
O43C S4C O42C 113.4(15) . . ?
O41C S4C O42C 115.4(13) . . ?
O43C S4C C44C 106.2(11) . . ?
O41C S4C C44C 106.1(12) . . ?
O42C S4C C44C 105.5(10) . . ?
C42C C4C C16C 112(2) . . ?
C42C C4C H4CA 109.2 . . ?
C16C C4C H4CA 109.2 . . ?
C42C C4C H4CB 109.2 . . ?
C16C C4C H4CB 109.2 . . ?
H4CA C4C H4CB 107.9 . . ?
C121 P11 C111 110.6(9) . . ?
C121 P11 C131 110.3(10) . . ?
C111 P11 C131 108.8(8) . . ?
C121 P11 C101 106.4(9) . . ?
C111 P11 C101 108.3(10) . . ?
C131 P11 C101 112.5(10) . . ?
C161 P12 C141 108.5(8) . . ?
C161 P12 C151 109.7(10) . . ?
C141 P12 C151 108.9(9) . . ?
C161 P12 C102 112.2(10) . . ?
C141 P12 C102 107.7(10) . . ?
C151 P12 C102 109.9(10) . . ?
C171 C101 P11 109.5(14) . . ?
C171 C101 H10A 109.8 . . ?
P11 C101 H10A 109.8 . . ?
C171 C101 H10B 109.8 . . ?
P11 C101 H10B 109.8 . . ?
H10A C101 H10B 108.2 . . ?
C174 C102 P12 110.7(14) . . ?
C174 C102 H10C 109.5 . . ?
P12 C102 H10C 109.5 . . ?
C174 C102 H10D 109.5 . . ?
P12 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
C112 C111 C116 120.1 . . ?
C112 C111 P11 123.4(13) . . ?
C116 C111 P11 116.2(13) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 119.9 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C115 120.1 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C126 C121 C122 120.0 . . ?
C126 C121 P11 119.8(13) . . ?
C122 C121 P11 120.1(13) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C121 C126 C125 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 P11 120.5(13) . . ?
C136 C131 P11 119.5(13) . . ?
C131 C132 C133 119.9 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 C134 120.1 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 119.9 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.1 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 P12 123.6(12) . . ?
C146 C141 P12 116.2(12) . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C146 H146 120.0 . . ?
C156 C151 C152 119.9 . . ?
C156 C151 P12 117.2(12) . . ?
C152 C151 P12 122.7(12) . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C154 C155 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 H154 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C151 C156 C155 120.0 . . ?
C151 C156 H156 120.0 . . ?
C155 C156 H156 120.0 . . ?
C162 C161 C166 120.1 . . ?
C162 C161 P12 116.5(14) . . ?
C166 C161 P12 123.3(14) . . ?
C163 C162 C161 120.0 . . ?
C163 C162 H162 120.0 . . ?
C161 C162 H162 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 H163 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 H164 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C166 C161 120.0 . . ?
C165 C166 H166 120.0 . . ?
C161 C166 H166 120.0 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C101 115.9(14) . . ?
C176 C171 C101 123.9(14) . . ?
C173 C172 C171 120.0 . . ?
C173 C172 H172 120.0 . . ?
C171 C172 H172 120.0 . . ?
C172 C173 C174 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 H173 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 C102 118.9(14) . . ?
C173 C174 C102 121.1(14) . . ?
C176 C175 C174 120.0 . . ?
C176 C175 H175 120.0 . . ?
C174 C175 H175 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C176 H176 120.0 . . ?
C231 P21 C201 111.0(10) . . ?
C231 P21 C221 108.4(9) . . ?
C201 P21 C221 112.0(10) . . ?
C231 P21 C211 107.9(7) . . ?
C201 P21 C211 106.3(10) . . ?
C221 P21 C211 111.2(9) . . ?
C202 P22 C261 106.2(11) . . ?
C202 P22 C251 113.2(11) . . ?
C261 P22 C251 112.8(10) . . ?
C202 P22 C241 107.7(12) . . ?
C261 P22 C241 105.8(9) . . ?
C251 P22 C241 110.6(8) . . ?
C271 C201 P21 113.7(15) . . ?
C271 C201 H20A 108.8 . . ?
P21 C201 H20A 108.8 . . ?
C271 C201 H20B 108.8 . . ?
P21 C201 H20B 108.8 . . ?
H20A C201 H20B 107.7 . . ?
C274 C202 P22 113.2(17) . . ?
C274 C202 H20C 108.9 . . ?
P22 C202 H20C 108.9 . . ?
C274 C202 H20D 108.9 . . ?
P22 C202 H20D 108.9 . . ?
H20C C202 H20D 107.7 . . ?
C216 C211 C212 120.0 . . ?
C216 C211 P21 119.7(12) . . ?
C212 C211 P21 120.2(13) . . ?
C213 C212 C211 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C213 C214 119.9 . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C213 C214 C215 120.1 . . ?
C213 C214 H214 119.9 . . ?
C215 C214 H214 119.9 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C222 C221 C226 119.9 . . ?
C222 C221 P21 118.9(12) . . ?
C226 C221 P21 121.1(12) . . ?
C221 C222 C223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C224 C223 C222 120.1 . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 119.9 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C232 C231 C236 120.1 . . ?
C232 C231 P21 121.0(11) . . ?
C236 C231 P21 118.9(11) . . ?
C233 C232 C231 119.9 . . ?
C233 C232 H232 120.0 . . ?
C231 C232 H232 120.0 . . ?
C232 C233 C234 120.0 . . ?
C232 C233 H233 120.0 . . ?
C234 C233 H233 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 H234 120.0 . . ?
C233 C234 H234 120.0 . . ?
C236 C235 C234 120.0 . . ?
C236 C235 H235 120.0 . . ?
C234 C235 H235 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H236 120.0 . . ?
C231 C236 H236 120.0 . . ?
C242 C241 C246 120.1 . . ?
C242 C241 P22 121.6(13) . . ?
C246 C241 P22 118.4(13) . . ?
C243 C242 C241 119.9 . . ?
C243 C242 H242 120.0 . . ?
C241 C242 H242 120.0 . . ?
C242 C243 C244 120.0 . . ?
C242 C243 H243 120.0 . . ?
C244 C243 H243 120.0 . . ?
C245 C244 C243 120.1 . . ?
C245 C244 H244 119.9 . . ?
C243 C244 H244 119.9 . . ?
C246 C245 C244 119.9 . . ?
C246 C245 H245 120.0 . . ?
C244 C245 H245 120.0 . . ?
C245 C246 C241 120.0 . . ?
C245 C246 H246 120.0 . . ?
C241 C246 H246 120.0 . . ?
C252 C251 C256 120.0 . . ?
C252 C251 P22 119.0(11) . . ?
C256 C251 P22 120.5(11) . . ?
C251 C252 C253 120.0 . . ?
C251 C252 H252 120.0 . . ?
C253 C252 H252 120.0 . . ?
C254 C253 C252 120.0 . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C253 C254 C255 120.0 . . ?
C253 C254 H254 120.0 . . ?
C255 C254 H254 120.0 . . ?
C256 C255 C254 120.0 . . ?
C256 C255 H255 120.0 . . ?
C254 C255 H255 120.0 . . ?
C255 C256 C251 120.0 . . ?
C255 C256 H256 120.0 . . ?
C251 C256 H256 120.0 . . ?
C262 C261 C266 120.0 . . ?
C262 C261 P22 122.3(12) . . ?
C266 C261 P22 117.7(12) . . ?
C263 C262 C261 120.0 . . ?
C263 C262 H262 120.0 . . ?
C261 C262 H262 120.0 . . ?
C262 C263 C264 120.0 . . ?
C262 C263 H263 120.0 . . ?
C264 C263 H263 120.0 . . ?
C265 C264 C263 120.0 . . ?
C265 C264 H264 120.0 . . ?
C263 C264 H264 120.0 . . ?
C266 C265 C264 120.0 . . ?
C266 C265 H265 120.0 . . ?
C264 C265 H265 120.0 . . ?
C265 C266 C261 120.0 . . ?
C265 C266 H266 120.0 . . ?
C261 C266 H266 120.0 . . ?
C276 C271 C272 120.0 . . ?
C276 C271 C201 119.9(17) . . ?
C272 C271 C201 120.0(17) . . ?
C273 C272 C271 120.0 . . ?
C273 C272 H272 120.0 . . ?
C271 C272 H272 120.0 . . ?
C272 C273 C274 119.9 . . ?
C272 C273 H273 120.0 . . ?
C274 C273 H273 120.0 . . ?
C275 C274 C273 120.0 . . ?
C275 C274 C202 119.7(18) . . ?
C273 C274 C202 119.4(18) . . ?
C274 C275 C276 120.0 . . ?
C274 C275 H275 120.0 . . ?
C276 C275 H275 120.0 . . ?
C271 C276 C275 119.9 . . ?
C271 C276 H276 120.0 . . ?
C275 C276 H276 120.0 . . ?
C331 P31 C301 110.5(10) . . ?
C331 P31 C311 108.9(9) . . ?
C301 P31 C311 113.1(11) . . ?
C331 P31 C321 110.2(8) . . ?
C301 P31 C321 110.1(10) . . ?
C311 P31 C321 103.9(7) . . ?
C361 P32 C351 105.4(9) . . ?
C361 P32 C302 114.1(10) . . ?
C351 P32 C302 109.2(9) . . ?
C361 P32 C341 110.3(8) . . ?
C351 P32 C341 107.2(9) . . ?
C302 P32 C341 110.4(11) . . ?
C371 C301 P31 118.2(17) . . ?
C371 C301 H30A 107.8 . . ?
P31 C301 H30A 107.8 . . ?
C371 C301 H30B 107.8 . . ?
P31 C301 H30B 107.8 . . ?
H30A C301 H30B 107.1 . . ?
C374 C302 P32 111.8(16) . . ?
C374 C302 H30C 109.3 . . ?
P32 C302 H30C 109.3 . . ?
C374 C302 H30D 109.3 . . ?
P32 C302 H30D 109.3 . . ?
H30C C302 H30D 107.9 . . ?
C312 C311 C316 120.1 . . ?
C312 C311 P31 116.5(14) . . ?
C316 C311 P31 123.3(14) . . ?
C313 C312 C311 119.9 . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C312 C313 C314 120.0 . . ?
C312 C313 H313 120.0 . . ?
C314 C313 H313 120.0 . . ?
C315 C314 C313 120.0 . . ?
C315 C314 H314 120.0 . . ?
C313 C314 H314 120.0 . . ?
C316 C315 C314 120.0 . . ?
C316 C315 H315 120.0 . . ?
C314 C315 H315 120.0 . . ?
C315 C316 C311 120.0 . . ?
C315 C316 H316 120.0 . . ?
C311 C316 H316 120.0 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 P31 122.4(11) . . ?
C326 C321 P31 117.4(11) . . ?
C323 C322 C321 120.0 . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C322 C323 C324 120.0 . . ?
C322 C323 H323 120.0 . . ?
C324 C323 H323 120.0 . . ?
C325 C324 C323 120.1 . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C326 C325 C324 119.9 . . ?
C326 C325 H325 120.0 . . ?
C324 C325 H325 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H326 120.0 . . ?
C321 C326 H326 120.0 . . ?
C332 C331 C336 120.0 . . ?
C332 C331 P31 119.0(10) . . ?
C336 C331 P31 120.9(10) . . ?
C331 C332 C333 120.0 . . ?
C331 C332 H332 120.0 . . ?
C333 C332 H332 120.0 . . ?
C334 C333 C332 120.1 . . ?
C334 C333 H333 120.0 . . ?
C332 C333 H333 120.0 . . ?
C335 C334 C333 119.9 . . ?
C335 C334 H334 120.0 . . ?
C333 C334 H334 120.0 . . ?
C334 C335 C336 120.1 . . ?
C334 C335 H335 120.0 . . ?
C336 C335 H335 120.0 . . ?
C331 C336 C335 120.0 . . ?
C331 C336 H336 120.0 . . ?
C335 C336 H336 120.0 . . ?
C346 C341 C342 120.0 . . ?
C346 C341 P32 121.4(13) . . ?
C342 C341 P32 118.4(13) . . ?
C343 C342 C341 120.0 . . ?
C343 C342 H342 120.0 . . ?
C341 C342 H342 120.0 . . ?
C342 C343 C344 120.0 . . ?
C342 C343 H343 120.0 . . ?
C344 C343 H343 120.0 . . ?
C343 C344 C345 120.0 . . ?
C343 C344 H344 120.0 . . ?
C345 C344 H344 120.0 . . ?
C346 C345 C344 120.0 . . ?
C346 C345 H345 120.0 . . ?
C344 C345 H345 120.0 . . ?
C345 C346 C341 120.0 . . ?
C345 C346 H346 120.0 . . ?
C341 C346 H346 120.0 . . ?
C352 C351 C356 120.0 . . ?
C352 C351 P32 112.9(11) . . ?
C356 C351 P32 127.1(11) . . ?
C353 C352 C351 119.9 . . ?
C353 C352 H352 120.0 . . ?
C351 C352 H352 120.0 . . ?
C352 C353 C354 120.0 . . ?
C352 C353 H353 120.0 . . ?
C354 C353 H353 120.0 . . ?
C355 C354 C353 120.0 . . ?
C355 C354 H354 120.0 . . ?
C353 C354 H354 120.0 . . ?
C354 C355 C356 120.0 . . ?
C354 C355 H355 120.0 . . ?
C356 C355 H355 120.0 . . ?
C355 C356 C351 120.0 . . ?
C355 C356 H356 120.0 . . ?
C351 C356 H356 120.0 . . ?
C366 C361 C362 120.0 . . ?
C366 C361 P32 118.5(12) . . ?
C362 C361 P32 120.7(12) . . ?
C361 C362 C363 120.0 . . ?
C361 C362 H362 120.0 . . ?
C363 C362 H362 120.0 . . ?
C364 C363 C362 120.0 . . ?
C364 C363 H363 120.0 . . ?
C362 C363 H363 120.0 . . ?
C363 C364 C365 120.0 . . ?
C363 C364 H364 120.0 . . ?
C365 C364 H364 120.0 . . ?
C364 C365 C366 120.0 . . ?
C364 C365 H365 120.0 . . ?
C366 C365 H365 120.0 . . ?
C361 C366 C365 120.0 . . ?
C361 C366 H366 120.0 . . ?
C365 C366 H366 120.0 . . ?
C372 C371 C376 120.0 . . ?
C372 C371 C301 119.0(15) . . ?
C376 C371 C301 121.0(15) . . ?
C371 C372 C373 120.0 . . ?
C371 C372 H372 120.0 . . ?
C373 C372 H372 120.0 . . ?
C372 C373 C374 120.0 . . ?
C372 C373 H373 120.0 . . ?
C374 C373 H373 120.0 . . ?
C375 C374 C373 120.0 . . ?
C375 C374 C302 119.3(14) . . ?
C373 C374 C302 120.3(14) . . ?
C376 C375 C374 120.0 . . ?
C376 C375 H375 120.0 . . ?
C374 C375 H375 120.0 . . ?
C375 C376 C371 120.0 . . ?
C375 C376 H376 120.0 . . ?
C371 C376 H376 120.0 . . ?
C411 P41 C421 107.2(13) . . ?
C411 P41 C431 111.3(10) . . ?
C421 P41 C431 109.7(13) . . ?
C411 P41 C401 107.7(15) . . ?
C421 P41 C401 107.3(13) . . ?
C431 P41 C401 113.4(11) . . ?
C471 C401 P41 114.7(15) . . ?
C471 C401 H40A 108.6 . . ?
P41 C401 H40A 108.6 . . ?
C471 C401 H40B 108.6 . . ?
P41 C401 H40B 108.6 . . ?
H40A C401 H40B 107.6 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 P41 121(2) . . ?
C416 C411 P41 118(2) . . ?
C413 C412 C411 119.9 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C412 C413 C414 120.1 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C426 C421 C422 120.0 . . ?
C426 C421 P41 118(2) . . ?
C422 C421 P41 122(2) . . ?
C423 C422 C421 120.1 . . ?
C423 C422 H422 120.0 . . ?
C421 C422 H422 120.0 . . ?
C424 C423 C422 119.9 . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C423 C424 C425 120.0 . . ?
C423 C424 H424 120.0 . . ?
C425 C424 H424 120.0 . . ?
C426 C425 C424 120.0 . . ?
C426 C425 H425 120.0 . . ?
C424 C425 H425 120.0 . . ?
C421 C426 C425 119.9 . . ?
C421 C426 H426 120.0 . . ?
C425 C426 H426 120.0 . . ?
C432 C431 C436 120.0 . . ?
C432 C431 P41 121.3(11) . . ?
C436 C431 P41 118.5(11) . . ?
C431 C432 C433 120.0 . . ?
C431 C432 H432 120.0 . . ?
C433 C432 H432 120.0 . . ?
C434 C433 C432 120.0 . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 119.9 . . ?
C433 C434 H434 120.0 . . ?
C435 C434 H434 120.0 . . ?
C434 C435 C436 120.0 . . ?
C434 C435 H435 120.0 . . ?
C436 C435 H435 120.0 . . ?
C431 C436 C435 120.0 . . ?
C431 C436 H436 120.0 . . ?
C435 C436 H436 120.0 . . ?
C476 C471 C472 120.0(8) . . ?
C476 C471 C401 120.1(9) . . ?
C472 C471 C401 119.9(9) . . ?
C471 C472 C476 119.8(9) . 2_655 ?
C471 C472 H472 120.1 . . ?
C476 C472 H472 120.1 2_655 . ?
C471 C476 C472 120.1(9) . 2_655 ?
C471 C476 H473 119.9 . . ?
C472 C476 H473 119.9 2_655 . ?
N1 C1 H11 109.5 . . ?
N1 C1 H12 109.5 . . ?
H11 C1 H12 109.5 . . ?
N1 C1 H13 109.5 . . ?
H11 C1 H13 109.5 . . ?
H12 C1 H13 109.5 . . ?
C4 N1 C2 110.6(6) . . ?
C4 N1 C1 125.0(5) . . ?
C2 N1 C1 124.4(5) . . ?
N2 C2 N1 106.6(5) . . ?
N2 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 N2 C3 110.9(6) . . ?
C2 N2 C5 127.1(5) . . ?
C3 N2 C5 121.9(5) . . ?
N2 C3 C4 105.1(6) . . ?
N2 C3 H3 127.4 . . ?
C4 C3 H3 127.4 . . ?
N1 C4 C3 106.7(6) . . ?
N1 C4 H4 126.6 . . ?
C3 C4 H4 126.6 . . ?
N2 C5 C6 115.0(7) . . ?
N2 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 111.0(7) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 112.2(7) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O1A C11A C12A C13A -175.2(16) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
O1A C11A C12A C1A 6.3(17) . . . . ?
C16A C11A C12A C1A -178.5(16) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C1A C12A C13A C14A 178.6(15) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A S1A 172.7(12) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
S1A C14A C15A C16A -172.6(12) . . . . ?
O1A C11A C16A C15A 174.7(17) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
O1A C11A C16A C4A -8.4(17) . . . . ?
C12A C11A C16A C4A 176.9(14) . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C14A C15A C16A C4A -176.8(15) . . . . ?
C15A C14A S1A O13A 92.6(14) . . . . ?
C13A C14A S1A O13A -80.1(15) . . . . ?
C15A C14A S1A O11A -23.6(15) . . . . ?
C13A C14A S1A O11A 163.6(12) . . . . ?
C15A C14A S1A O12A -140.5(14) . . . . ?
C13A C14A S1A O12A 46.8(16) . . . . ?
C11A C12A C1A C26A 99.9(19) . . . . ?
C13A C12A C1A C26A -78.6(19) . . . . ?
O2A C21A C22A C23A -176.4(16) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
O2A C21A C22A C2A 10.8(19) . . . . ?
C26A C21A C22A C2A -172.8(18) . . . . ?
C21A C22A C23A C24A -0.1 . . . . ?
C2A C22A C23A C24A 173.1(17) . . . . ?
C22A C23A C24A C25A 0.1 . . . . ?
C22A C23A C24A S2A 176.7(12) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
S2A C24A C25A C26A -176.8(11) . . . . ?
O2A C21A C26A C25A 176.4(16) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
O2A C21A C26A C1A -5.7(19) . . . . ?
C22A C21A C26A C1A 177.8(17) . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C24A C25A C26A C1A -177.9(17) . . . . ?
C12A C1A C26A C21A -76(2) . . . . ?
C12A C1A C26A C25A 102.0(18) . . . . ?
C23A C24A S2A O25A 24.8(19) . . . . ?
C25A C24A S2A O25A -158.5(17) . . . . ?
C23A C24A S2A O23A 91.2(17) . . . . ?
C25A C24A S2A O23A -92.1(17) . . . . ?
C23A C24A S2A O21A -27.3(17) . . . . ?
C25A C24A S2A O21A 149.4(16) . . . . ?
C23A C24A S2A O22A -148.0(17) . . . . ?
C25A C24A S2A O22A 28.7(18) . . . . ?
C23A C24A S2A O26A -98.4(17) . . . . ?
C25A C24A S2A O26A 78.2(17) . . . . ?
C23A C24A S2A O24A 146.2(17) . . . . ?
C25A C24A S2A O24A -37.2(17) . . . . ?
C21A C22A C2A C36A 73(3) . . . . ?
C23A C22A C2A C36A -100(2) . . . . ?
O3A C31A C32A C33A 178.9(16) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
O3A C31A C32A C3A -3.3(18) . . . . ?
C36A C31A C32A C3A 177.8(16) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C3A C32A C33A C34A -177.8(16) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A S3A 180.0(12) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
S3A C34A C35A C36A -180.0(12) . . . . ?
O3A C31A C36A C35A -178.9(15) . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
O3A C31A C36A C2A 1.0(19) . . . . ?
C32A C31A C36A C2A 179.9(18) . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C34A C35A C36A C2A -179.9(17) . . . . ?
C22A C2A C36A C31A -86(2) . . . . ?
C22A C2A C36A C35A 94(2) . . . . ?
C33A C34A S3A O33A 106.7(16) . . . . ?
C35A C34A S3A O33A -73.4(17) . . . . ?
C33A C34A S3A O31A -16.9(16) . . . . ?
C35A C34A S3A O31A 163.0(12) . . . . ?
C33A C34A S3A O32A -133.4(13) . . . . ?
C35A C34A S3A O32A 46.5(15) . . . . ?
C31A C32A C3A C46A 91.7(18) . . . . ?
C33A C32A C3A C46A -90.6(17) . . . . ?
O4A C41A C42A C43A -176.6(15) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
O4A C41A C42A C4A 6.3(16) . . . . ?
C46A C41A C42A C4A -177.0(15) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C4A C42A C43A C44A 177.0(15) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C43A C44A S4A 175.4(11) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
S4A C44A C45A C46A -175.6(11) . . . . ?
O4A C41A C46A C45A 176.3(17) . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
O4A C41A C46A C3A -5.2(18) . . . . ?
C42A C41A C46A C3A 178.5(15) . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C44A C45A C46A C3A -178.5(16) . . . . ?
C32A C3A C46A C41A -79.0(19) . . . . ?
C32A C3A C46A C45A 99.5(17) . . . . ?
C43A C44A S4A O42A -134.0(14) . . . . ?
C45A C44A S4A O42A 41.6(15) . . . . ?
C43A C44A S4A O45A 19.6(15) . . . . ?
C45A C44A S4A O45A -164.8(14) . . . . ?
C43A C44A S4A O44A 152.0(14) . . . . ?
C45A C44A S4A O44A -32.4(14) . . . . ?
C43A C44A S4A O41A -7.0(14) . . . . ?
C45A C44A S4A O41A 168.5(13) . . . . ?
C43A C44A S4A O43A 104.2(13) . . . . ?
C45A C44A S4A O43A -80.3(13) . . . . ?
C43A C44A S4A O46A -97.5(13) . . . . ?
C45A C44A S4A O46A 78.0(13) . . . . ?
O42A S4A O43A Gd1 -179(3) . . . . ?
O41A S4A O43A Gd1 51(3) . . . . ?
C44A S4A O43A Gd1 -60(3) . . . . ?
C43A C42A C4A C16A -98.5(18) . . . . ?
C41A C42A C4A C16A 79(2) . . . . ?
C11A C16A C4A C42A -103.1(17) . . . . ?
C15A C16A C4A C42A 74(2) . . . . ?
O1B C11B C12B C13B -179.3(17) . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
O1B C11B C12B C1B -2.1(19) . . . . ?
C16B C11B C12B C1B 177.2(16) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C1B C12B C13B C14B -177.1(16) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B S1B 173.9(13) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
S1B C14B C15B C16B -174.0(13) . . . . ?
O1B C11B C16B C15B 179.4(16) . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
O1B C11B C16B C4B 2.4(17) . . . . ?
C12B C11B C16B C4B -177.0(17) . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C14B C15B C16B C4B 177.1(17) . . . . ?
C15B C14B S1B O11B -28.5(19) . . . . ?
C13B C14B S1B O11B 157.6(16) . . . . ?
C15B C14B S1B O12B -138.1(15) . . . . ?
C13B C14B S1B O12B 48.0(18) . . . . ?
C15B C14B S1B O13B 106.2(16) . . . . ?
C13B C14B S1B O13B -67.7(17) . . . . ?
C11B C12B C1B C26B 92.2(19) . . . . ?
C13B C12B C1B C26B -90.6(18) . . . . ?
O2B C21B C22B C23B -174.8(17) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
O2B C21B C22B C2B 8.8(19) . . . . ?
C26B C21B C22B C2B -176.4(17) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C2B C22B C23B C24B 176.4(17) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C22B C23B C24B S2B 164.6(13) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
S2B C24B C25B C26B -164.2(13) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C25B C26B C1B 177.7(17) . . . . ?
O2B C21B C26B C25B 174.6(18) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
O2B C21B C26B C1B -3.1(19) . . . . ?
C22B C21B C26B C1B -177.7(17) . . . . ?
C12B C1B C26B C25B 103.5(18) . . . . ?
C12B C1B C26B C21B -79(2) . . . . ?
C23B C24B S2B O23B 147.9(13) . . . . ?
C25B C24B S2B O23B -47.6(17) . . . . ?
C23B C24B S2B O22B -94.6(14) . . . . ?
C25B C24B S2B O22B 70.0(16) . . . . ?
C23B C24B S2B O21B 25.1(16) . . . . ?
C25B C24B S2B O21B -170.3(13) . . . . ?
C23B C22B C2B C36B -108(2) . . . . ?
C21B C22B C2B C36B 68(2) . . . . ?
O3B C31B C32B C33B -175.3(17) . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
O3B C31B C32B C3B 6.8(18) . . . . ?
C36B C31B C32B C3B -177.8(16) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C3B C32B C33B C34B 177.8(17) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B S3B 172.7(13) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
S3B C34B C35B C36B -172.3(13) . . . . ?
O3B C31B C36B C35B 175.3(17) . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
O3B C31B C36B C2B -8.4(19) . . . . ?
C32B C31B C36B C2B 176.3(18) . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C34B C35B C36B C2B -176.8(16) . . . . ?
C22B C2B C36B C31B -99(2) . . . . ?
C22B C2B C36B C35B 78(2) . . . . ?
C33B C34B S3B O33B -71.8(19) . . . . ?
C35B C34B S3B O33B 100.7(19) . . . . ?
C33B C34B S3B O32B 60.9(18) . . . . ?
C35B C34B S3B O32B -126.6(16) . . . . ?
C33B C34B S3B O31B 168.5(18) . . . . ?
C35B C34B S3B O31B -19(2) . . . . ?
C31B C32B C3B C46B 104.2(19) . . . . ?
C33B C32B C3B C46B -74(2) . . . . ?
O4B C41B C42B C43B -177.2(16) . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
O4B C41B C42B C4B 8.3(18) . . . . ?
C46B C41B C42B C4B -174.5(17) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C4B C42B C43B C44B 174.7(17) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C42B C43B C44B S4B 172.8(14) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
S4B C44B C45B C46B -173.0(13) . . . . ?
O4B C41B C46B C45B 177.0(17) . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
O4B C41B C46B C3B -2.4(19) . . . . ?
C42B C41B C46B C3B -179.5(17) . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C44B C45B C46B C3B 179.4(18) . . . . ?
C32B C3B C46B C41B -80(2) . . . . ?
C32B C3B C46B C45B 100.7(18) . . . . ?
C43B C44B S4B O42B 61(2) . . . . ?
C45B C44B S4B O42B -125.7(19) . . . . ?
C43B C44B S4B O41B -164.9(14) . . . . ?
C45B C44B S4B O41B 8.0(18) . . . . ?
C43B C44B S4B O43B -53.8(19) . . . . ?
C45B C44B S4B O43B 119.0(16) . . . . ?
C41B C42B C4B C16B 76(2) . . . . ?
C43B C42B C4B C16B -99(2) . . . . ?
C11B C16B C4B C42B -92(2) . . . . ?
C15B C16B C4B C42B 91(2) . . . . ?
O1C C11C C12C C13C -178.0(19) . . . . ?
C16C C11C C12C C13C 0.0 . . . . ?
O1C C11C C12C C1C 4(2) . . . . ?
C16C C11C C12C C1C -178.0(18) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C1C C12C C13C C14C 178.0(17) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C12C C13C C14C S1C -175.8(13) . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
S1C C14C C15C C16C 175.5(14) . . . . ?
O1C C11C C16C C15C 178.0(19) . . . . ?
C12C C11C C16C C15C 0.0 . . . . ?
O1C C11C C16C C4C -12(2) . . . . ?
C12C C11C C16C C4C 170.0(17) . . . . ?
C14C C15C C16C C11C 0.0 . . . . ?
C14C C15C C16C C4C -170.1(17) . . . . ?
C15C C14C S1C O11C -6.9(15) . . . . ?
C13C C14C S1C O11C 168.8(11) . . . . ?
C15C C14C S1C O12C -128.6(14) . . . . ?
C13C C14C S1C O12C 47.1(16) . . . . ?
C15C C14C S1C O13C 116.4(14) . . . . ?
C13C C14C S1C O13C -67.9(14) . . . . ?
C11C C12C C1C C26C 96(2) . . . . ?
C13C C12C C1C C26C -82(2) . . . . ?
O2C C21C C22C C23C -179.5(17) . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
O2C C21C C22C C2C 5.2(18) . . . . ?
C26C C21C C22C C2C -175.3(17) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C2C C22C C23C C24C 175.1(17) . . . . ?
C22C C23C C24C C25C 0.1 . . . . ?
C22C C23C C24C S2C -174.3(11) . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
S2C C24C C25C C26C 173.6(13) . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C24C C25C C26C C1C -176.0(14) . . . . ?
O2C C21C C26C C25C 179.6(16) . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
O2C C21C C26C C1C -5.1(18) . . . . ?
C22C C21C C26C C1C 175.4(17) . . . . ?
C12C C1C C26C C25C 101.5(19) . . . . ?
C12C C1C C26C C21C -74(2) . . . . ?
C25C C24C S2C O23C 131.2(14) . . . . ?
C23C C24C S2C O23C -54.9(15) . . . . ?
C25C C24C S2C O22C -95.5(15) . . . . ?
C23C C24C S2C O22C 78.4(13) . . . . ?
C25C C24C S2C O21C 18.3(15) . . . . ?
C23C C24C S2C O21C -167.7(11) . . . . ?
C21C C22C C2C C36C 82(2) . . . . ?
C23C C22C C2C C36C -93(2) . . . . ?
O3C C31C C32C C33C 174.4(17) . . . . ?
C36C C31C C32C C33C 0.1 . . . . ?
O3C C31C C32C C3C -6.6(19) . . . . ?
C36C C31C C32C C3C 179.0(17) . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C3C C32C C33C C34C -179.0(17) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C32C C33C C34C S3C 177.2(14) . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
S3C C34C C35C C36C -177.3(13) . . . . ?
O3C C31C C36C C35C -174.3(18) . . . . ?
C32C C31C C36C C35C -0.1 . . . . ?
O3C C31C C36C C2C -0.7(19) . . . . ?
C32C C31C C36C C2C 173.5(17) . . . . ?
C34C C35C C36C C31C 0.1 . . . . ?
C34C C35C C36C C2C -173.3(18) . . . . ?
C22C C2C C36C C31C -94(2) . . . . ?
C22C C2C C36C C35C 79(2) . . . . ?
C33C C34C S3C O32C -121.4(15) . . . . ?
C35C C34C S3C O32C 55.9(17) . . . . ?
C33C C34C S3C O31C 4.4(16) . . . . ?
C35C C34C S3C O31C -178.3(13) . . . . ?
C33C C34C S3C O33C 127.0(15) . . . . ?
C35C C34C S3C O33C -55.7(17) . . . . ?
C31C C32C C3C C46C 99.0(19) . . . . ?
C33C C32C C3C C46C -82(2) . . . . ?
O4C C41C C42C C43C -178.1(17) . . . . ?
C46C C41C C42C C43C 0.0 . . . . ?
O4C C41C C42C C4C 2.8(19) . . . . ?
C46C C41C C42C C4C -179.1(19) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C4C C42C C43C C44C 179.1(19) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C42C C43C C44C S4C 179.3(12) . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
S4C C44C C45C C46C -179.3(12) . . . . ?
O4C C41C C46C C45C 177.9(19) . . . . ?
C42C C41C C46C C45C 0.0 . . . . ?
O4C C41C C46C C3C 3.2(19) . . . . ?
C42C C41C C46C C3C -174.7(17) . . . . ?
C44C C45C C46C C41C -0.1 . . . . ?
C44C C45C C46C C3C 174.5(18) . . . . ?
C32C C3C C46C C41C -82(2) . . . . ?
C32C C3C C46C C45C 103.4(18) . . . . ?
C45C C44C S4C O43C 133.3(12) . . . . ?
C43C C44C S4C O43C -46.0(15) . . . . ?
C45C C44C S4C O41C 16.9(14) . . . . ?
C43C C44C S4C O41C -162.4(11) . . . . ?
C45C C44C S4C O42C -106.0(13) . . . . ?
C43C C44C S4C O42C 74.7(14) . . . . ?
C41C C42C C4C C16C 79(2) . . . . ?
C43C C42C C4C C16C -100.2(19) . . . . ?
C11C C16C C4C C42C -99(2) . . . . ?
C15C C16C C4C C42C 71(2) . . . . ?
C121 P11 C101 C171 -52.7(17) . . . . ?
C111 P11 C101 C171 -171.6(13) . . . . ?
C131 P11 C101 C171 68.1(16) . . . . ?
C161 P12 C102 C174 71.2(17) . . . . ?
C141 P12 C102 C174 -169.5(14) . . . . ?
C151 P12 C102 C174 -51.0(17) . . . . ?
C121 P11 C111 C112 -119.2(11) . . . . ?
C131 P11 C111 C112 119.5(11) . . . . ?
C101 P11 C111 C112 -3.0(13) . . . . ?
C121 P11 C111 C116 66.8(11) . . . . ?
C131 P11 C111 C116 -54.4(12) . . . . ?
C101 P11 C111 C116 -176.9(10) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
P11 C111 C112 C113 -173.7(12) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 -0.1 . . . . ?
C114 C115 C116 C111 0.1 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
P11 C111 C116 C115 174.1(11) . . . . ?
C111 P11 C121 C126 -155.9(10) . . . . ?
C131 P11 C121 C126 -35.6(12) . . . . ?
C101 P11 C121 C126 86.7(12) . . . . ?
C111 P11 C121 C122 23.4(13) . . . . ?
C131 P11 C121 C122 143.8(10) . . . . ?
C101 P11 C121 C122 -94.0(11) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
P11 C121 C122 C123 -179.3(13) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
P11 C121 C126 C125 179.3(13) . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C121 P11 C131 C132 148.3(9) . . . . ?
C111 P11 C131 C132 -90.2(11) . . . . ?
C101 P11 C131 C132 29.7(11) . . . . ?
C121 P11 C131 C136 -31.8(11) . . . . ?
C111 P11 C131 C136 89.6(11) . . . . ?
C101 P11 C131 C136 -150.4(9) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
P11 C131 C132 C133 179.8(10) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
P11 C131 C136 C135 -179.8(10) . . . . ?
C161 P12 C141 C142 134.8(11) . . . . ?
C151 P12 C141 C142 -106.0(11) . . . . ?
C102 P12 C141 C142 13.2(13) . . . . ?
C161 P12 C141 C146 -41.0(12) . . . . ?
C151 P12 C141 C146 78.3(11) . . . . ?
C102 P12 C141 C146 -162.5(10) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
P12 C141 C142 C143 -175.5(12) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C141 0.1 . . . . ?
C142 C141 C146 C145 -0.1 . . . . ?
P12 C141 C146 C145 175.8(11) . . . . ?
C161 P12 C151 C156 -42.4(11) . . . . ?
C141 P12 C151 C156 -160.9(10) . . . . ?
C102 P12 C151 C156 81.4(11) . . . . ?
C161 P12 C151 C152 141.6(9) . . . . ?
C141 P12 C151 C152 23.1(13) . . . . ?
C102 P12 C151 C152 -94.7(11) . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
P12 C151 C152 C153 175.9(13) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
P12 C151 C156 C155 -176.1(12) . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C141 P12 C161 C162 -86.3(10) . . . . ?
C151 P12 C161 C162 154.9(9) . . . . ?
C102 P12 C161 C162 32.5(11) . . . . ?
C141 P12 C161 C166 90.3(10) . . . . ?
C151 P12 C161 C166 -28.5(11) . . . . ?
C102 P12 C161 C166 -150.9(9) . . . . ?
C166 C161 C162 C163 0.0 . . . . ?
P12 C161 C162 C163 176.8(10) . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C164 C165 C166 C161 0.0 . . . . ?
C162 C161 C166 C165 0.0 . . . . ?
P12 C161 C166 C165 -176.5(10) . . . . ?
P11 C101 C171 C172 100.0(13) . . . . ?
P11 C101 C171 C176 -85.3(15) . . . . ?
C176 C171 C172 C173 0.0 . . . . ?
C101 C171 C172 C173 175.0(15) . . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C172 C173 C174 C175 0.0 . . . . ?
C172 C173 C174 C102 -179.9(16) . . . . ?
P12 C102 C174 C175 92.4(15) . . . . ?
P12 C102 C174 C173 -87.6(16) . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
C102 C174 C175 C176 179.9(16) . . . . ?
C174 C175 C176 C171 0.0 . . . . ?
C172 C171 C176 C175 -0.1 . . . . ?
C101 C171 C176 C175 -174.6(16) . . . . ?
C231 P21 C201 C271 68.3(18) . . . . ?
C221 P21 C201 C271 -52.9(18) . . . . ?
C211 P21 C201 C271 -174.5(14) . . . . ?
C261 P22 C202 C274 74(2) . . . . ?
C251 P22 C202 C274 -50(2) . . . . ?
C241 P22 C202 C274 -172.7(15) . . . . ?
C231 P21 C211 C216 -71.1(11) . . . . ?
C201 P21 C211 C216 169.7(10) . . . . ?
C221 P21 C211 C216 47.7(10) . . . . ?
C231 P21 C211 C212 106.5(10) . . . . ?
C201 P21 C211 C212 -12.7(11) . . . . ?
C221 P21 C211 C212 -134.8(8) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
P21 C211 C212 C213 -177.6(10) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
P21 C211 C216 C215 177.6(10) . . . . ?
C231 P21 C221 C222 144.1(8) . . . . ?
C201 P21 C221 C222 -93.2(11) . . . . ?
C211 P21 C221 C222 25.6(11) . . . . ?
C231 P21 C221 C226 -33.2(11) . . . . ?
C201 P21 C221 C226 89.6(11) . . . . ?
C211 P21 C221 C226 -151.7(9) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
P21 C221 C222 C223 -177.3(11) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
P21 C221 C226 C225 177.2(11) . . . . ?
C201 P21 C231 C232 20.2(13) . . . . ?
C221 P21 C231 C232 143.5(9) . . . . ?
C211 P21 C231 C232 -95.9(11) . . . . ?
C201 P21 C231 C236 -162.2(10) . . . . ?
C221 P21 C231 C236 -38.8(11) . . . . ?
C211 P21 C231 C236 81.7(11) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
P21 C231 C232 C233 177.6(11) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
P21 C231 C236 C235 -177.7(11) . . . . ?
C202 P22 C241 C242 13.1(13) . . . . ?
C261 P22 C241 C242 126.4(10) . . . . ?
C251 P22 C241 C242 -111.1(9) . . . . ?
C202 P22 C241 C246 -165.8(11) . . . . ?
C261 P22 C241 C246 -52.5(10) . . . . ?
C251 P22 C241 C246 70.0(10) . . . . ?
C246 C241 C242 C243 0.0 . . . . ?
P22 C241 C242 C243 -178.9(10) . . . . ?
C241 C242 C243 C244 0.0 . . . . ?
C242 C243 C244 C245 0.0 . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C244 C245 C246 C241 0.0 . . . . ?
C242 C241 C246 C245 0.0 . . . . ?
P22 C241 C246 C245 178.9(9) . . . . ?
C202 P22 C251 C252 -114.6(12) . . . . ?
C261 P22 C251 C252 124.6(10) . . . . ?
C241 P22 C251 C252 6.3(13) . . . . ?
C202 P22 C251 C256 57.2(14) . . . . ?
C261 P22 C251 C256 -63.6(12) . . . . ?
C241 P22 C251 C256 178.1(10) . . . . ?
C256 C251 C252 C253 0.0 . . . . ?
P22 C251 C252 C253 171.9(12) . . . . ?
C251 C252 C253 C254 0.0 . . . . ?
C252 C253 C254 C255 0.0 . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C254 C255 C256 C251 0.1 . . . . ?
C252 C251 C256 C255 -0.1 . . . . ?
P22 C251 C256 C255 -171.8(12) . . . . ?
C202 P22 C261 C262 -113.5(12) . . . . ?
C251 P22 C261 C262 11.1(13) . . . . ?
C241 P22 C261 C262 132.2(10) . . . . ?
C202 P22 C261 C266 69.2(12) . . . . ?
C251 P22 C261 C266 -166.1(9) . . . . ?
C241 P22 C261 C266 -45.0(11) . . . . ?
C266 C261 C262 C263 0.0 . . . . ?
P22 C261 C262 C263 -177.2(12) . . . . ?
C261 C262 C263 C264 0.0 . . . . ?
C262 C263 C264 C265 0.0 . . . . ?
C263 C264 C265 C266 0.0 . . . . ?
C264 C265 C266 C261 0.0 . . . . ?
C262 C261 C266 C265 0.0 . . . . ?
P22 C261 C266 C265 177.3(11) . . . . ?
P21 C201 C271 C276 -96.6(16) . . . . ?
P21 C201 C271 C272 85.1(15) . . . . ?
C276 C271 C272 C273 -0.1 . . . . ?
C201 C271 C272 C273 178.3(17) . . . . ?
C271 C272 C273 C274 0.1 . . . . ?
C272 C273 C274 C275 0.0 . . . . ?
C272 C273 C274 C202 169.7(18) . . . . ?
P22 C202 C274 C275 96.9(18) . . . . ?
P22 C202 C274 C273 -72.9(19) . . . . ?
C273 C274 C275 C276 0.0 . . . . ?
C202 C274 C275 C276 -169.7(18) . . . . ?
C272 C271 C276 C275 0.0 . . . . ?
C201 C271 C276 C275 -178.3(17) . . . . ?
C274 C275 C276 C271 0.0 . . . . ?
C331 P31 C301 C371 -52.1(19) . . . . ?
C311 P31 C301 C371 -174.4(14) . . . . ?
C321 P31 C301 C371 69.8(19) . . . . ?
C361 P32 C302 C374 -52.3(18) . . . . ?
C351 P32 C302 C374 65.4(17) . . . . ?
C341 P32 C302 C374 -177.1(13) . . . . ?
C331 P31 C311 C312 -142.6(8) . . . . ?
C301 P31 C311 C312 -19.3(12) . . . . ?
C321 P31 C311 C312 100.0(10) . . . . ?
C331 P31 C311 C316 41.2(11) . . . . ?
C301 P31 C311 C316 164.4(10) . . . . ?
C321 P31 C311 C316 -76.2(11) . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
P31 C311 C312 C313 -176.4(9) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?
P31 C311 C316 C315 176.1(10) . . . . ?
C331 P31 C321 C322 137.0(9) . . . . ?
C301 P31 C321 C322 14.9(13) . . . . ?
C311 P31 C321 C322 -106.5(11) . . . . ?
C331 P31 C321 C326 -39.2(11) . . . . ?
C301 P31 C321 C326 -161.3(11) . . . . ?
C311 P31 C321 C326 77.2(11) . . . . ?
C326 C321 C322 C323 0.0 . . . . ?
P31 C321 C322 C323 -176.2(11) . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 -0.1 . . . . ?
C322 C321 C326 C325 0.1 . . . . ?
P31 C321 C326 C325 176.4(10) . . . . ?
C301 P31 C331 C332 89.2(11) . . . . ?
C311 P31 C331 C332 -146.0(9) . . . . ?
C321 P31 C331 C332 -32.7(11) . . . . ?
C301 P31 C331 C336 -94.5(12) . . . . ?
C311 P31 C331 C336 30.3(12) . . . . ?
C321 P31 C331 C336 143.6(9) . . . . ?
C336 C331 C332 C333 0.0 . . . . ?
P31 C331 C332 C333 176.3(12) . . . . ?
C331 C332 C333 C334 0.0 . . . . ?
C332 C333 C334 C335 0.0 . . . . ?
C333 C334 C335 C336 0.0 . . . . ?
C332 C331 C336 C335 0.0 . . . . ?
P31 C331 C336 C335 -176.3(12) . . . . ?
C334 C335 C336 C331 0.0 . . . . ?
C361 P32 C341 C346 75.7(10) . . . . ?
C351 P32 C341 C346 -38.5(11) . . . . ?
C302 P32 C341 C346 -157.3(10) . . . . ?
C361 P32 C341 C342 -108.9(9) . . . . ?
C351 P32 C341 C342 136.9(9) . . . . ?
C302 P32 C341 C342 18.1(12) . . . . ?
C346 C341 C342 C343 0.0 . . . . ?
P32 C341 C342 C343 -175.5(10) . . . . ?
C341 C342 C343 C344 0.0 . . . . ?
C342 C343 C344 C345 -0.1 . . . . ?
C343 C344 C345 C346 0.1 . . . . ?
C344 C345 C346 C341 -0.1 . . . . ?
C342 C341 C346 C345 0.1 . . . . ?
P32 C341 C346 C345 175.4(10) . . . . ?
C361 P32 C351 C352 -161.4(9) . . . . ?
C302 P32 C351 C352 75.7(11) . . . . ?
C341 P32 C351 C352 -43.9(10) . . . . ?
C361 P32 C351 C356 18.3(12) . . . . ?
C302 P32 C351 C356 -104.7(12) . . . . ?
C341 P32 C351 C356 135.7(10) . . . . ?
C356 C351 C352 C353 0.0 . . . . ?
P32 C351 C352 C353 179.7(10) . . . . ?
C351 C352 C353 C354 0.0 . . . . ?
C352 C353 C354 C355 -0.1 . . . . ?
C353 C354 C355 C356 0.1 . . . . ?
C354 C355 C356 C351 0.0 . . . . ?
C352 C351 C356 C355 0.0 . . . . ?
P32 C351 C356 C355 -179.6(12) . . . . ?
C351 P32 C361 C366 120.0(9) . . . . ?
C302 P32 C361 C366 -120.2(11) . . . . ?
C341 P32 C361 C366 4.7(12) . . . . ?
C351 P32 C361 C362 -70.8(10) . . . . ?
C302 P32 C361 C362 49.0(13) . . . . ?
C341 P32 C361 C362 173.9(10) . . . . ?
C366 C361 C362 C363 0.0 . . . . ?
P32 C361 C362 C363 -169.0(11) . . . . ?
C361 C362 C363 C364 0.0 . . . . ?
C362 C363 C364 C365 0.0 . . . . ?
C363 C364 C365 C366 0.0 . . . . ?
C362 C361 C366 C365 -0.1 . . . . ?
P32 C361 C366 C365 169.2(11) . . . . ?
C364 C365 C366 C361 0.1 . . . . ?
P31 C301 C371 C372 -99.2(16) . . . . ?
P31 C301 C371 C376 79.8(19) . . . . ?
C376 C371 C372 C373 0.0 . . . . ?
C301 C371 C372 C373 179.1(18) . . . . ?
C371 C372 C373 C374 0.0 . . . . ?
C372 C373 C374 C375 0.0 . . . . ?
C372 C373 C374 C302 -172.3(17) . . . . ?
P32 C302 C374 C375 -65.7(17) . . . . ?
P32 C302 C374 C373 106.6(14) . . . . ?
C373 C374 C375 C376 0.0 . . . . ?
C302 C374 C375 C376 172.4(17) . . . . ?
C374 C375 C376 C371 0.0 . . . . ?
C372 C371 C376 C375 0.0 . . . . ?
C301 C371 C376 C375 -179.1(18) . . . . ?
C411 P41 C401 C471 -172.4(12) . . . . ?
C421 P41 C401 C471 -57.3(17) . . . . ?
C431 P41 C401 C471 63.9(15) . . . . ?
C421 P41 C411 C412 -136.9(15) . . . . ?
C431 P41 C411 C412 103.2(14) . . . . ?
C401 P41 C411 C412 -21.7(16) . . . . ?
C421 P41 C411 C416 49.1(17) . . . . ?
C431 P41 C411 C416 -70.8(14) . . . . ?
C401 P41 C411 C416 164.3(12) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
P41 C411 C412 C413 -173.9(15) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
P41 C411 C416 C415 174.1(15) . . . . ?
C411 P41 C421 C426 -106.3(15) . . . . ?
C431 P41 C421 C426 14.6(14) . . . . ?
C401 P41 C421 C426 138.2(13) . . . . ?
C411 P41 C421 C422 70.6(16) . . . . ?
C431 P41 C421 C422 -168.5(10) . . . . ?
C401 P41 C421 C422 -44.9(16) . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
P41 C421 C422 C423 -176.9(15) . . . . ?
C421 C422 C423 C424 0.0 . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
P41 C421 C426 C425 176.9(14) . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C411 P41 C431 C432 174.2(14) . . . . ?
C421 P41 C431 C432 55.8(12) . . . . ?
C401 P41 C431 C432 -64.1(14) . . . . ?
C411 P41 C431 C436 -12.0(16) . . . . ?
C421 P41 C431 C436 -130.4(10) . . . . ?
C401 P41 C431 C436 109.7(12) . . . . ?
C436 C431 C432 C433 0.0 . . . . ?
P41 C431 C432 C433 173.7(12) . . . . ?
C431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
C432 C431 C436 C435 0.0 . . . . ?
P41 C431 C436 C435 -173.9(11) . . . . ?
C434 C435 C436 C431 0.0 . . . . ?
P41 C401 C471 C476 -86.7(15) . . . . ?
P41 C401 C471 C472 93.4(15) . . . . ?
C476 C471 C472 C476 -1(2) . . . 2_655 ?
C401 C471 C472 C476 179(2) . . . 2_655 ?
C472 C471 C476 C472 1(2) . . . 2_655 ?
C401 C471 C476 C472 -179(2) . . . 2_655 ?
C4 N1 C2 N2 -0.3(5) . . . . ?
C1 N1 C2 N2 179.8(4) . . . . ?
N1 C2 N2 C3 0.3(7) . . . . ?
N1 C2 N2 C5 179.5(7) . . . . ?
C2 N2 C3 C4 -0.1(9) . . . . ?
C5 N2 C3 C4 -179.4(8) . . . . ?
C2 N1 C4 C3 0.2(7) . . . . ?
C1 N1 C4 C3 -179.9(4) . . . . ?
N2 C3 C4 N1 0.0(9) . . . . ?
C2 N2 C5 C6 -43(3) . . . . ?
C3 N2 C5 C6 136(2) . . . . ?
N2 C5 C6 C7 -107(2) . . . . ?
C5 C6 C7 C8 -120(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O4A 0.84 2.02 2.80(2) 154.8 . yes
O2A H2A O1A 0.84 1.93 2.76(2) 167.2 . yes
O3A H3A O2A 0.84 1.59 2.428(19) 170.9 . yes
O4A H4A O3A 0.84 1.67 2.49(2) 165.0 . yes
O1B H1B O4B 0.84 1.61 2.440(18) 170.9 . yes
O2B H2B O1B 0.84 1.81 2.55(2) 146.0 . yes
O3B H3B O2B 0.84 2.07 2.84(2) 152.5 . yes
O4B H4B O3B 0.84 1.99 2.81(2) 164.8 . yes
O1C H1C O4C 0.84 1.98 2.78(2) 158.2 . yes
O2C H2C O1C 0.84 2.03 2.82(2) 157.9 . yes
O3C H3C O2C 0.84 1.74 2.57(2) 168.0 . yes
O4C H4C O3C 0.84 1.80 2.54(2) 145.7 . yes
C101 H10A O33B 0.99 2.36 3.32(4) 163.5 . yes
C101 H10B O25W 0.99 2.35 3.32(3) 167.0 . yes
C102 H10C O13A 0.99 2.43 3.34(3) 152.9 . yes
C102 H10D O29W 0.99 2.36 3.34(3) 168.4 . yes
C201 H20A O22B 0.99 2.33 3.24(3) 151.8 1_565 yes
C201 H20B O30W 0.99 2.31 3.28(4) 168.9 2_666 yes
C202 H20D O21C 0.99 2.45 3.24(3) 135.7 1_565 yes
C301 H30A O42A 0.99 2.07 3.01(3) 157.6 1_545 yes
C301 H30B O17W 0.99 2.51 3.49(3) 171.9 2_655 yes
C302 H30C O22A 0.99 2.60 3.41(3) 138.7 . yes
C302 H30D O41C 0.99 2.15 3.11(3) 162.3 . yes
C401 H40A O41C 0.99 2.20 3.16(3) 162.1 2_655 yes


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.014 0.183 0.199 8 0 ' '
2 0.500 0.500 0.500 919 102 ' '
3 0.365 0.038 0.806 8 0 ' '
4 0.369 0.202 0.309 4 0 ' '
5 0.426 0.517 0.029 8 1 ' '
6 0.574 0.483 0.971 8 1 ' '
7 0.631 0.798 0.691 4 0 ' '
8 0.635 0.962 0.194 9 1 ' '
9 0.986 0.817 0.801 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Total (Positive) Electron Count in Voids/Cell = 45
Total (Fo-Fc)map Electron Count in  Unit Cell = 0

VOID-Fo-Fc-Map:    Rho(min) = -0.70, Rho(max) = 0.92, RhoCutOff =  0.00
PeaksCloseToAtoms: Rho(min) = -3.46, Rho(max) = 2.40, RhoCutOff =  0.50
;

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_171008D
_database_code_depnum_ccdc_archive 'CCDC 2005788'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_THETM01_171008D             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5000    
          
RESPONSE: Due to the sample diffraction capability
data were truncated to 1.0 \A resolution.
;

# End Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C28 H20 O16 S4), 4(C44 H38 P2), 7(H2 O) [+ solvent]'
_chemical_formula_sum            'C232 H206 O39 P8 S8 [+ solvent]'
_chemical_formula_weight         4122.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   15.4000(15)
_cell_length_b                   31.2310(5)
_cell_length_c                   23.6420(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.020(4)
_cell_angle_gamma                90
_cell_volume                     11121.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3942
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      20.2

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             4316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7085
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41639
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.092
_diffrn_reflns_theta_max         20.747
_diffrn_reflns_theta_full        20.747
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.500
_diffrn_reflns_point_group_measured_fraction_full 0.500
_reflns_number_total             11661
_reflns_number_gt                6302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

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

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.2(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11661
_refine_ls_number_parameters     2152
_refine_ls_number_restraints     4370
_refine_ls_R_factor_all          0.2409
_refine_ls_R_factor_gt           0.1832
_refine_ls_wR_factor_ref         0.3811
_refine_ls_wR_factor_gt          0.3616
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_restrained_S_all      1.510
_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
O1A O 0.4871(15) 0.3583(5) 1.0622(7) 0.188(11) Uani 1 1 d D U . . .
H1A H 0.456138 0.378424 1.070709 0.283 Uiso 1 1 calc R U . . .
C11A C 0.4489(11) 0.3426(4) 1.0091(5) 0.119(8) Uani 1 1 d DG U . . .
C12A C 0.3588(11) 0.3327(6) 0.9964(6) 0.130(8) Uani 1 1 d DG U . . .
C13A C 0.3196(9) 0.3167(6) 0.9420(6) 0.112(8) Uani 1 1 d DG U . . .
H13A H 0.258134 0.309986 0.933280 0.134 Uiso 1 1 calc R U . . .
C14A C 0.3707(7) 0.3107(3) 0.9005(5) 0.097(7) Uani 1 1 d DG U . . .
C15A C 0.4609(8) 0.3206(6) 0.9133(6) 0.109(8) Uani 1 1 d DG U . . .
H15A H 0.495669 0.316428 0.884928 0.131 Uiso 1 1 calc R U . . .
C16A C 0.5000(9) 0.3365(6) 0.9676(7) 0.112(7) Uani 1 1 d DG U . . .
S1A S 0.3219(6) 0.2902(3) 0.8326(4) 0.111(3) Uani 1 1 d D . . . .
O11A O 0.3752(13) 0.3019(7) 0.7926(7) 0.155(9) Uani 1 1 d D U . . .
O12A O 0.2346(9) 0.3064(6) 0.8161(8) 0.123(7) Uani 1 1 d D U . . .
O13A O 0.3226(14) 0.2444(4) 0.8371(8) 0.135(8) Uani 1 1 d D U . . .
C1A C 0.310(2) 0.3455(11) 1.0390(16) 0.143(8) Uani 1 1 d D U . . .
H1AA H 0.354036 0.350322 1.075550 0.172 Uiso 1 1 calc R U . . .
H1AB H 0.273148 0.320907 1.045613 0.172 Uiso 1 1 calc R U . . .
O2A O 0.3816(10) 0.4186(8) 1.0815(7) 0.165(10) Uani 1 1 d D U . . .
H2A H 0.413306 0.435888 1.067489 0.247 Uiso 1 1 calc R U . . .
C21A C 0.2973(9) 0.4202(6) 1.0504(5) 0.154(9) Uani 1 1 d DG U . . .
C22A C 0.2542(10) 0.4595(5) 1.0393(9) 0.143(8) Uani 1 1 d DG U . . .
C23A C 0.1673(10) 0.4611(5) 1.0072(9) 0.151(10) Uani 1 1 d DG U . . .
H23A H 0.137917 0.487886 0.999674 0.181 Uiso 1 1 calc R U . . .
C24A C 0.1236(8) 0.4234(4) 0.9863(5) 0.156(9) Uani 1 1 d DG U . . .
C25A C 0.1667(10) 0.3841(5) 0.9974(9) 0.155(10) Uani 1 1 d DG U . . .
H25A H 0.136885 0.358486 0.983146 0.186 Uiso 1 1 calc R U . . .
C26A C 0.2536(10) 0.3825(5) 1.0294(9) 0.146(8) Uani 1 1 d DG U . . .
S2A S 0.0150(7) 0.4255(4) 0.9460(5) 0.173(5) Uani 1 1 d D . . . .
O21A O -0.0131(14) 0.4686(5) 0.9331(11) 0.210(8) Uani 1 1 d D U . . .
O22A O -0.0456(11) 0.4054(9) 0.9772(10) 0.210(8) Uani 1 1 d D U . . .
O23A O 0.0075(15) 0.4014(8) 0.8931(8) 0.210(8) Uani 1 1 d D U . . .
C2A C 0.309(2) 0.4983(10) 1.0615(17) 0.148(9) Uani 1 1 d D U . . .
H2AA H 0.270743 0.518677 1.077356 0.177 Uiso 1 1 calc R U . . .
H2AB H 0.357405 0.489366 1.093619 0.177 Uiso 1 1 calc R U . . .
O3A O 0.4859(13) 0.4955(5) 1.0731(7) 0.155(9) Uani 1 1 d D U . . .
H3A H 0.512751 0.473448 1.065741 0.232 Uiso 1 1 calc R U . . .
C31A C 0.4385(10) 0.5125(4) 1.0225(5) 0.123(8) Uani 1 1 d DG U . . .
C32A C 0.4805(8) 0.5212(6) 0.9769(6) 0.102(7) Uani 1 1 d DG U . . .
C33A C 0.4321(8) 0.5384(6) 0.9255(6) 0.111(8) Uani 1 1 d DG U . . .
H33A H 0.460731 0.544349 0.894405 0.133 Uiso 1 1 calc R U . . .
C34A C 0.3418(7) 0.5469(3) 0.9196(5) 0.097(7) Uani 1 1 d DG U . . .
C35A C 0.2997(8) 0.5382(6) 0.9652(6) 0.122(8) Uani 1 1 d DG U . . .
H35A H 0.238210 0.543945 0.961266 0.147 Uiso 1 1 calc R U . . .
C36A C 0.3481(10) 0.5210(6) 1.0167(6) 0.129(8) Uani 1 1 d DG U . . .
S3A S 0.2807(7) 0.5690(3) 0.8549(5) 0.128(4) Uani 1 1 d D U . . .
O31A O 0.1891(8) 0.5574(8) 0.8458(9) 0.166(9) Uani 1 1 d D U . . .
O32A O 0.3165(14) 0.5570(7) 0.8062(6) 0.151(8) Uani 1 1 d D U . . .
O33A O 0.2872(16) 0.6153(4) 0.8570(9) 0.180(10) Uani 1 1 d D U . . .
C3A C 0.5822(18) 0.5123(10) 0.9779(17) 0.126(8) Uani 1 1 d D U . . .
H3AA H 0.616995 0.515649 1.017846 0.151 Uiso 1 1 calc R U . . .
H3AB H 0.604147 0.533620 0.953161 0.151 Uiso 1 1 calc R U . . .
O4A O 0.5657(10) 0.4248(7) 1.0338(6) 0.130(7) Uani 1 1 d D U . . .
H4A H 0.533508 0.403267 1.035165 0.195 Uiso 1 1 calc R U . . .
C41A C 0.5890(7) 0.4262(6) 0.9818(5) 0.117(7) Uani 1 1 d DG U . . .
C42A C 0.6059(13) 0.3884(5) 0.9548(7) 0.123(7) Uani 1 1 d DG U . . .
C43A C 0.6300(13) 0.3899(4) 0.9012(7) 0.133(8) Uani 1 1 d DG U . . .
H43A H 0.641495 0.364076 0.882759 0.159 Uiso 1 1 calc R U . . .
C44A C 0.6372(7) 0.4292(5) 0.8747(5) 0.147(8) Uani 1 1 d DG U . . .
C45A C 0.6204(13) 0.4670(4) 0.9017(7) 0.134(9) Uani 1 1 d DG U . . .
H45A H 0.625301 0.493774 0.883605 0.161 Uiso 1 1 calc R U . . .
C46A C 0.5962(13) 0.4655(5) 0.9553(7) 0.113(7) Uani 1 1 d DG U . . .
S4A S 0.6669(8) 0.4307(5) 0.8068(5) 0.170(5) Uani 1 1 d D . . . .
O41A O 0.7174(18) 0.3937(7) 0.7957(9) 0.198(11) Uani 1 1 d D U . . .
O42A O 0.7210(16) 0.4673(7) 0.7991(9) 0.184(10) Uani 1 1 d D U . . .
O43A O 0.5912(12) 0.4321(10) 0.7586(7) 0.199(10) Uani 1 1 d D U . . .
C4A C 0.587(2) 0.3514(10) 0.9832(17) 0.133(8) Uani 1 1 d D U . . .
H4AA H 0.627425 0.328325 0.975639 0.160 Uiso 1 1 calc R U . . .
H4AB H 0.600836 0.356966 1.025326 0.160 Uiso 1 1 calc R U . . .
O1B O 0.9917(12) 0.3991(6) 0.0910(8) 0.166(10) Uani 1 1 d D U . . .
H1B H 1.035601 0.398731 0.118907 0.250 Uiso 1 1 calc R U . . .
C11B C 0.9219(9) 0.3792(5) 0.1066(6) 0.113(8) Uani 1 1 d DG U . . .
C12B C 0.9346(8) 0.3407(5) 0.1370(7) 0.107(7) Uani 1 1 d DG U . . .
C13B C 0.8630(8) 0.3204(4) 0.1531(7) 0.098(7) Uani 1 1 d DG U . . .
H13B H 0.871649 0.294127 0.173815 0.117 Uiso 1 1 calc R U . . .
C14B C 0.7785(7) 0.3385(4) 0.1386(4) 0.100(7) Uani 1 1 d DG U . . .
C15B C 0.7658(8) 0.3769(4) 0.1082(7) 0.099(7) Uani 1 1 d DG U . . .
H15B H 0.708256 0.389288 0.098440 0.119 Uiso 1 1 calc R U . . .
C16B C 0.8375(10) 0.3973(5) 0.0922(7) 0.115(7) Uani 1 1 d DG U . . .
S1B S 0.6880(6) 0.3129(3) 0.1580(4) 0.105(3) Uani 1 1 d D . . . .
O11B O 0.6168(10) 0.3429(6) 0.1547(10) 0.153(9) Uani 1 1 d D U . . .
O12B O 0.7115(13) 0.2959(7) 0.2145(7) 0.149(9) Uani 1 1 d D U . . .
O13B O 0.6582(14) 0.2789(6) 0.1176(9) 0.170(10) Uani 1 1 d D U . . .
C1B C 1.0262(14) 0.3222(13) 0.1483(13) 0.128(8) Uani 1 1 d D U . . .
H1BA H 1.021651 0.290609 0.144666 0.154 Uiso 1 1 calc R U . . .
H1BB H 1.057422 0.332677 0.118424 0.154 Uiso 1 1 calc R U . . .
O2B O 1.1235(12) 0.3988(6) 0.1698(8) 0.149(8) Uani 1 1 d D U . . .
H2B H 1.121308 0.423940 0.181863 0.223 Uiso 1 1 calc R U . . .
C21B C 1.1286(10) 0.3711(5) 0.2143(7) 0.145(9) Uani 1 1 d DG U . . .
C22B C 1.1825(13) 0.3806(6) 0.2678(8) 0.167(9) Uani 1 1 d DG U . . .
C23B C 1.1878(13) 0.3521(6) 0.3138(7) 0.177(11) Uani 1 1 d DG U . . .
H23B H 1.224477 0.358530 0.350333 0.213 Uiso 1 1 calc R U . . .
C24B C 1.1391(9) 0.3141(5) 0.3062(6) 0.184(10) Uani 1 1 d DG U . . .
C25B C 1.0853(13) 0.3046(5) 0.2526(7) 0.156(10) Uani 1 1 d DG U . . .
H25B H 1.052176 0.278737 0.247420 0.188 Uiso 1 1 calc R U . . .
C26B C 1.0801(13) 0.3331(6) 0.2066(7) 0.140(9) Uani 1 1 d DG U . . .
S2B S 1.1463(11) 0.2781(5) 0.3640(7) 0.246(8) Uani 1 1 d D U . . .
O21B O 1.2376(13) 0.2707(10) 0.3933(11) 0.253(9) Uani 1 1 d D U . . .
O22B O 1.111(2) 0.2363(6) 0.3448(11) 0.253(9) Uani 1 1 d D U . . .
O23B O 1.101(2) 0.2931(9) 0.4077(9) 0.253(9) Uani 1 1 d D U . . .
C2B C 1.225(3) 0.4249(6) 0.2812(19) 0.174(9) Uani 1 1 d D U . . .
H2BA H 1.267551 0.423742 0.318756 0.209 Uiso 1 1 calc R U . . .
H2BB H 1.258355 0.432305 0.251065 0.209 Uiso 1 1 calc R U . . .
O3B O 1.1530(14) 0.4911(7) 0.1907(8) 0.191(11) Uani 1 1 d D U . . .
H3B H 1.109724 0.488577 0.162635 0.287 Uiso 1 1 calc R U . . .
C31B C 1.1232(11) 0.4904(5) 0.2411(7) 0.167(10) Uani 1 1 d DG U . . .
C32B C 1.0593(15) 0.5199(6) 0.2500(8) 0.175(9) Uani 1 1 d DG U . . .
C33B C 1.0287(13) 0.5193(6) 0.3015(8) 0.188(11) Uani 1 1 d DG U . . .
H33B H 0.985198 0.539334 0.307553 0.226 Uiso 1 1 calc R U . . .
C34B C 1.0619(9) 0.4892(5) 0.3441(7) 0.207(11) Uani 1 1 d DG U . . .
C35B C 1.1258(13) 0.4597(6) 0.3352(8) 0.171(11) Uani 1 1 d DG U . . .
H35B H 1.148458 0.439164 0.364272 0.205 Uiso 1 1 calc R U . . .
C36B C 1.1565(14) 0.4603(6) 0.2837(8) 0.173(10) Uani 1 1 d DG U . . .
S3B S 1.0229(10) 0.4885(6) 0.4096(6) 0.239(8) Uani 1 1 d D . . . .
O31B O 1.026(2) 0.4462(7) 0.4352(12) 0.289(11) Uani 1 1 d D U . . .
O32B O 0.9305(13) 0.5009(13) 0.4018(11) 0.289(11) Uani 1 1 d D U . . .
O33B O 1.072(2) 0.5169(10) 0.4529(10) 0.289(11) Uani 1 1 d D U . . .
C3B C 1.0159(17) 0.5467(16) 0.1945(15) 0.168(9) Uani 1 1 d D U . . .
H3BA H 1.007417 0.577168 0.203640 0.202 Uiso 1 1 calc R U . . .
H3BB H 1.049975 0.544566 0.163453 0.202 Uiso 1 1 calc R U . . .
O4B O 0.9868(12) 0.4850(9) 0.1109(9) 0.152(9) Uani 1 1 d D U . . .
H4B H 0.993077 0.459153 0.102832 0.228 Uiso 1 1 calc R U . . .
C41B C 0.9178(9) 0.4890(5) 0.1382(7) 0.148(9) Uani 1 1 d DG U . . .
C42B C 0.8345(10) 0.4774(6) 0.1063(9) 0.129(8) Uani 1 1 d DG U . . .
C43B C 0.7587(9) 0.4981(5) 0.1156(7) 0.137(9) Uani 1 1 d DG U . . .
H43B H 0.701912 0.490234 0.093868 0.164 Uiso 1 1 calc R U . . .
C44B C 0.7661(8) 0.5305(4) 0.1570(5) 0.136(9) Uani 1 1 d DG U . . .
C45B C 0.8493(8) 0.5421(4) 0.1889(5) 0.147(10) Uani 1 1 d DG U . . .
H45B H 0.854324 0.564111 0.217131 0.177 Uiso 1 1 calc R U . . .
C46B C 0.9252(8) 0.5213(5) 0.1795(5) 0.158(9) Uani 1 1 d DG U . . .
S4B S 0.6708(6) 0.5561(4) 0.1689(5) 0.132(4) Uani 1 1 d D . . . .
O41B O 0.6135(14) 0.5644(9) 0.1139(8) 0.201(11) Uani 1 1 d D U . . .
O42B O 0.6952(15) 0.5960(6) 0.1976(12) 0.210(12) Uani 1 1 d D U . . .
O43B O 0.6287(16) 0.5298(8) 0.2044(12) 0.230(13) Uani 1 1 d D U . . .
C4B C 0.825(2) 0.4405(4) 0.0658(14) 0.123(8) Uani 1 1 d D U . . .
H4BA H 0.764250 0.441711 0.041013 0.147 Uiso 1 1 calc R U . . .
H4BB H 0.867470 0.444112 0.040321 0.147 Uiso 1 1 calc R U . . .
P11 P 0.2025(9) 0.4649(4) 0.7189(5) 0.172(6) Uani 1 1 d D . . . .
P12 P -0.2466(12) 0.5460(5) 0.5138(8) 0.243(9) Uani 1 1 d D . . . .
C101 C 0.1148(14) 0.5006(7) 0.7275(11) 0.182(10) Uani 1 1 d D U . . .
H10A H 0.087167 0.490138 0.759170 0.218 Uiso 1 1 calc R U . . .
H10B H 0.139610 0.529413 0.738231 0.218 Uiso 1 1 calc R U . . .
C102 C -0.1522(17) 0.5113(11) 0.5157(12) 0.226(12) Uani 1 1 d D U . . .
H10C H -0.174283 0.481737 0.507057 0.272 Uiso 1 1 calc R U . . .
H10D H -0.121948 0.520110 0.484556 0.272 Uiso 1 1 calc R U . . .
C111 C 0.2676(16) 0.4511(3) 0.7887(6) 0.133(8) Uani 1 1 d DG U . . .
C112 C 0.3596(16) 0.4464(6) 0.8011(8) 0.124(9) Uani 1 1 d DG U . . .
H112 H 0.392211 0.450649 0.771579 0.149 Uiso 1 1 calc R U . . .
C113 C 0.4039(11) 0.4356(7) 0.8569(9) 0.108(8) Uani 1 1 d DG U . . .
H113 H 0.466628 0.432454 0.865329 0.130 Uiso 1 1 calc R U . . .
C114 C 0.3561(15) 0.4294(6) 0.9002(6) 0.105(8) Uani 1 1 d DG U . . .
H114 H 0.386250 0.421982 0.938189 0.126 Uiso 1 1 calc R U . . .
C115 C 0.2641(14) 0.4340(8) 0.8877(8) 0.111(8) Uani 1 1 d DG U . . .
H115 H 0.231493 0.429798 0.917275 0.134 Uiso 1 1 calc R U . . .
C116 C 0.2198(11) 0.4449(6) 0.8320(10) 0.116(9) Uani 1 1 d DG U . . .
H116 H 0.157108 0.448018 0.823530 0.139 Uiso 1 1 calc R U . . .
C121 C 0.1553(10) 0.4175(8) 0.6831(17) 0.183(10) Uani 1 1 d DG U . . .
C122 C 0.1548(17) 0.3800(13) 0.7151(10) 0.197(12) Uani 1 1 d DG U . . .
H122 H 0.179395 0.379936 0.755457 0.236 Uiso 1 1 calc R U . . .
C123 C 0.118(2) 0.3426(9) 0.6879(17) 0.205(13) Uani 1 1 d DG U . . .
H123 H 0.117897 0.317043 0.709715 0.246 Uiso 1 1 calc R U . . .
C124 C 0.0821(17) 0.3426(9) 0.6287(18) 0.207(13) Uani 1 1 d DG U . . .
H124 H 0.057127 0.317158 0.610133 0.248 Uiso 1 1 calc R U . . .
C125 C 0.0825(19) 0.3801(13) 0.5966(10) 0.196(12) Uani 1 1 d DG U . . .
H125 H 0.057943 0.380185 0.556300 0.236 Uiso 1 1 calc R U . . .
C126 C 0.1192(19) 0.4175(9) 0.6239(16) 0.197(12) Uani 1 1 d DG U . . .
H126 H 0.119516 0.443073 0.602054 0.236 Uiso 1 1 calc R U . . .
C131 C 0.2804(12) 0.4835(16) 0.6768(7) 0.192(11) Uani 1 1 d DG U . . .
C132 C 0.290(2) 0.5278(15) 0.6744(12) 0.205(13) Uani 1 1 d DG U . . .
H132 H 0.256470 0.545985 0.694054 0.247 Uiso 1 1 calc R U . . .
C133 C 0.348(3) 0.5456(10) 0.6430(17) 0.222(13) Uani 1 1 d DG U . . .
H133 H 0.354863 0.575762 0.641307 0.267 Uiso 1 1 calc R U . . .
C134 C 0.3975(17) 0.5189(16) 0.6140(11) 0.236(14) Uani 1 1 d DG U . . .
H134 H 0.437348 0.530949 0.592648 0.283 Uiso 1 1 calc R U . . .
C135 C 0.388(2) 0.4745(15) 0.6165(13) 0.229(14) Uani 1 1 d DG U . . .
H135 H 0.421477 0.456381 0.596772 0.275 Uiso 1 1 calc R U . . .
C136 C 0.330(2) 0.4568(10) 0.6479(15) 0.216(13) Uani 1 1 d DG U . . .
H136 H 0.323099 0.426614 0.649543 0.259 Uiso 1 1 calc R U . . .
C141 C -0.312(3) 0.5453(8) 0.4410(11) 0.243(12) Uani 1 1 d DG U . . .
C142 C -0.2836(19) 0.5311(11) 0.392(2) 0.245(14) Uani 1 1 d DG U . . .
H142 H -0.225064 0.520341 0.394911 0.294 Uiso 1 1 calc R U . . .
C143 C -0.342(3) 0.5325(12) 0.3379(13) 0.243(14) Uani 1 1 d DG U . . .
H143 H -0.322670 0.522779 0.304429 0.292 Uiso 1 1 calc R U . . .
C144 C -0.428(3) 0.5482(11) 0.3334(13) 0.240(15) Uani 1 1 d DG U . . .
H144 H -0.467188 0.549264 0.296726 0.288 Uiso 1 1 calc R U . . .
C145 C -0.456(2) 0.5625(12) 0.383(2) 0.234(14) Uani 1 1 d DG U . . .
H145 H -0.514153 0.573186 0.379500 0.281 Uiso 1 1 calc R U . . .
C146 C -0.398(3) 0.5611(10) 0.4364(15) 0.238(14) Uani 1 1 d DG U . . .
H146 H -0.416517 0.570777 0.469964 0.286 Uiso 1 1 calc R U . . .
C151 C -0.301(2) 0.5196(13) 0.564(2) 0.283(14) Uani 1 1 d DG U . . .
C152 C -0.363(3) 0.4866(16) 0.5514(15) 0.309(17) Uani 1 1 d DG U . . .
H152 H -0.379910 0.475992 0.512967 0.371 Uiso 1 1 calc R U . . .
C153 C -0.401(2) 0.4690(12) 0.595(3) 0.314(18) Uani 1 1 d DG U . . .
H153 H -0.442710 0.446478 0.586404 0.377 Uiso 1 1 calc R U . . .
C154 C -0.376(3) 0.4845(17) 0.651(2) 0.317(18) Uani 1 1 d DG U . . .
H154 H -0.401528 0.472588 0.681215 0.380 Uiso 1 1 calc R U . . .
C155 C -0.314(3) 0.5176(19) 0.6642(16) 0.300(17) Uani 1 1 d DG U . . .
H155 H -0.297482 0.528165 0.702595 0.360 Uiso 1 1 calc R U . . .
C156 C -0.277(2) 0.5351(11) 0.620(3) 0.293(17) Uani 1 1 d DG U . . .
H156 H -0.234666 0.557660 0.629148 0.352 Uiso 1 1 calc R U . . .
C161 C -0.2146(12) 0.6011(6) 0.5251(7) 0.248(13) Uani 1 1 d DG U . . .
C162 C -0.1405(17) 0.6166(9) 0.5063(13) 0.255(15) Uani 1 1 d DG U . . .
H162 H -0.106823 0.597938 0.487424 0.306 Uiso 1 1 calc R U . . .
C163 C -0.116(2) 0.6594(9) 0.5152(16) 0.263(15) Uani 1 1 d DG U . . .
H163 H -0.065351 0.669985 0.502347 0.316 Uiso 1 1 calc R U . . .
C164 C -0.165(3) 0.6868(7) 0.5428(14) 0.264(16) Uani 1 1 d DG U . . .
H164 H -0.148516 0.715970 0.548879 0.317 Uiso 1 1 calc R U . . .
C165 C -0.239(3) 0.6713(7) 0.5616(15) 0.254(15) Uani 1 1 d DG U . . .
H165 H -0.273109 0.689918 0.580468 0.305 Uiso 1 1 calc R U . . .
C166 C -0.2641(19) 0.6284(7) 0.5528(12) 0.252(15) Uani 1 1 d DG U . . .
H166 H -0.314561 0.617895 0.565562 0.302 Uiso 1 1 calc R U . . .
C171 C 0.0457(11) 0.5034(5) 0.6726(10) 0.192(11) Uani 1 1 d DG U . . .
C172 C -0.0364(14) 0.4835(8) 0.6689(11) 0.201(12) Uani 1 1 d DG U . . .
H172 H -0.047823 0.467499 0.700734 0.241 Uiso 1 1 calc R U . . .
C173 C -0.1017(14) 0.4872(10) 0.6185(12) 0.201(12) Uani 1 1 d DG U . . .
H173 H -0.157608 0.473626 0.615996 0.241 Uiso 1 1 calc R U . . .
C174 C -0.0849(17) 0.5107(10) 0.5718(10) 0.204(12) Uani 1 1 d DG U . . .
C175 C -0.0028(18) 0.5306(10) 0.5755(10) 0.209(12) Uani 1 1 d DG U . . .
H175 H 0.008605 0.546578 0.543664 0.251 Uiso 1 1 calc R U . . .
C176 C 0.0625(14) 0.5269(8) 0.6259(11) 0.204(12) Uani 1 1 d DG U . . .
H176 H 0.118402 0.540460 0.628376 0.244 Uiso 1 1 calc R U . . .
P21 P 0.6930(8) 0.3806(3) 0.3464(5) 0.151(5) Uani 1 1 d D . . . .
P22 P 0.4052(9) 0.3094(4) 0.5354(5) 0.170(5) Uani 1 1 d D . . . .
C201 C 0.6611(18) 0.3250(4) 0.3315(11) 0.152(9) Uani 1 1 d D U . . .
H20A H 0.630912 0.321806 0.290411 0.183 Uiso 1 1 calc R U . . .
H20B H 0.714570 0.306593 0.338681 0.183 Uiso 1 1 calc R U . . .
C202 C 0.4244(19) 0.2735(8) 0.4799(11) 0.169(10) Uani 1 1 d D U . . .
H20C H 0.448246 0.246352 0.498440 0.202 Uiso 1 1 calc R U . . .
H20D H 0.366418 0.266939 0.454254 0.202 Uiso 1 1 calc R U . . .
C211 C 0.7820(12) 0.3930(9) 0.3112(6) 0.140(9) Uani 1 1 d DG U . . .
C212 C 0.8543(18) 0.3661(7) 0.3121(8) 0.133(10) Uani 1 1 d DG U . . .
H212 H 0.858088 0.339545 0.332114 0.160 Uiso 1 1 calc R U . . .
C213 C 0.9211(13) 0.3780(8) 0.2835(11) 0.139(10) Uani 1 1 d DG U . . .
H213 H 0.970452 0.359587 0.284121 0.167 Uiso 1 1 calc R U . . .
C214 C 0.9156(14) 0.4169(9) 0.2541(8) 0.138(10) Uani 1 1 d DG U . . .
H214 H 0.961136 0.424997 0.234638 0.166 Uiso 1 1 calc R U . . .
C215 C 0.8432(18) 0.4438(7) 0.2532(9) 0.138(10) Uani 1 1 d DG U . . .
H215 H 0.839460 0.470335 0.233137 0.165 Uiso 1 1 calc R U . . .
C216 C 0.7764(13) 0.4319(8) 0.2818(10) 0.139(9) Uani 1 1 d DG U . . .
H216 H 0.727115 0.450315 0.281164 0.167 Uiso 1 1 calc R U . . .
C221 C 0.5936(9) 0.4077(7) 0.3115(17) 0.183(10) Uani 1 1 d DG U . . .
C222 C 0.563(2) 0.4009(8) 0.2523(17) 0.195(12) Uani 1 1 d DG U . . .
H222 H 0.594853 0.382518 0.231835 0.234 Uiso 1 1 calc R U . . .
C223 C 0.486(2) 0.4213(11) 0.2232(11) 0.191(12) Uani 1 1 d DG U . . .
H223 H 0.465226 0.416695 0.182917 0.229 Uiso 1 1 calc R U . . .
C224 C 0.4394(13) 0.4484(9) 0.2532(17) 0.198(13) Uani 1 1 d DG U . . .
H224 H 0.386909 0.462233 0.233391 0.237 Uiso 1 1 calc R U . . .
C225 C 0.470(2) 0.4551(9) 0.3124(17) 0.201(13) Uani 1 1 d DG U . . .
H225 H 0.438148 0.473546 0.332835 0.242 Uiso 1 1 calc R U . . .
C226 C 0.547(2) 0.4348(11) 0.3415(10) 0.201(13) Uani 1 1 d DG U . . .
H226 H 0.567767 0.439362 0.381785 0.241 Uiso 1 1 calc R U . . .
C231 C 0.724(2) 0.3862(4) 0.4234(6) 0.148(9) Uani 1 1 d DG U . . .
C232 C 0.6655(15) 0.3791(8) 0.4601(12) 0.150(10) Uani 1 1 d DG U . . .
H232 H 0.605903 0.370847 0.444471 0.180 Uiso 1 1 calc R U . . .
C233 C 0.694(2) 0.3840(9) 0.5197(11) 0.164(11) Uani 1 1 d DG U . . .
H233 H 0.654228 0.379149 0.544710 0.197 Uiso 1 1 calc R U . . .
C234 C 0.782(2) 0.3960(8) 0.5427(6) 0.168(11) Uani 1 1 d DG U . . .
H234 H 0.801315 0.399400 0.583258 0.201 Uiso 1 1 calc R U . . .
C235 C 0.8405(15) 0.4032(9) 0.5060(13) 0.163(11) Uani 1 1 d DG U . . .
H235 H 0.900059 0.411351 0.521594 0.196 Uiso 1 1 calc R U . . .
C236 C 0.812(2) 0.3982(8) 0.4463(11) 0.161(10) Uani 1 1 d DG U . . .
H236 H 0.851723 0.403078 0.421354 0.193 Uiso 1 1 calc R U . . .
C241 C 0.3277(19) 0.2873(5) 0.5751(17) 0.189(11) Uani 1 1 d DG U . . .
C242 C 0.250(3) 0.2703(9) 0.5415(10) 0.198(12) Uani 1 1 d DG U . . .
H242 H 0.240972 0.270817 0.500548 0.238 Uiso 1 1 calc R U . . .
C243 C 0.1859(18) 0.2524(10) 0.5682(16) 0.189(12) Uani 1 1 d DG U . . .
H243 H 0.133080 0.240795 0.545368 0.227 Uiso 1 1 calc R U . . .
C244 C 0.1993(19) 0.2516(8) 0.6284(17) 0.194(12) Uani 1 1 d DG U . . .
H244 H 0.155623 0.239424 0.646563 0.233 Uiso 1 1 calc R U . . .
C245 C 0.277(2) 0.2686(10) 0.6619(10) 0.185(12) Uani 1 1 d DG U . . .
H245 H 0.286067 0.268097 0.702908 0.222 Uiso 1 1 calc R U . . .
C246 C 0.3411(16) 0.2865(8) 0.6352(16) 0.187(12) Uani 1 1 d DG U . . .
H246 H 0.393972 0.298137 0.658080 0.225 Uiso 1 1 calc R U . . .
C251 C 0.5089(14) 0.3172(13) 0.5860(7) 0.194(11) Uani 1 1 d DG U . . .
C252 C 0.575(3) 0.2859(10) 0.5926(12) 0.215(13) Uani 1 1 d DG U . . .
H252 H 0.565008 0.260312 0.570432 0.258 Uiso 1 1 calc R U . . .
C253 C 0.655(2) 0.2920(12) 0.6319(16) 0.217(13) Uani 1 1 d DG U . . .
H253 H 0.699913 0.270697 0.636341 0.260 Uiso 1 1 calc R U . . .
C254 C 0.6694(15) 0.3296(14) 0.6645(10) 0.208(13) Uani 1 1 d DG U . . .
H254 H 0.724020 0.333780 0.691239 0.249 Uiso 1 1 calc R U . . .
C255 C 0.604(3) 0.3609(10) 0.6579(13) 0.201(13) Uani 1 1 d DG U . . .
H255 H 0.613295 0.386495 0.680137 0.241 Uiso 1 1 calc R U . . .
C256 C 0.5233(19) 0.3548(11) 0.6187(14) 0.202(13) Uani 1 1 d DG U . . .
H256 H 0.478385 0.376114 0.614208 0.242 Uiso 1 1 calc R U . . .
C261 C 0.371(3) 0.3619(5) 0.5074(6) 0.184(10) Uani 1 1 d DG U . . .
C262 C 0.4267(17) 0.3897(11) 0.4851(12) 0.185(12) Uani 1 1 d DG U . . .
H262 H 0.485742 0.381401 0.484174 0.222 Uiso 1 1 calc R U . . .
C263 C 0.395(2) 0.4299(9) 0.4643(11) 0.178(11) Uani 1 1 d DG U . . .
H263 H 0.433099 0.448831 0.449124 0.214 Uiso 1 1 calc R U . . .
C264 C 0.309(2) 0.4421(6) 0.4657(10) 0.175(12) Uani 1 1 d DG U . . .
H264 H 0.287459 0.469418 0.451460 0.210 Uiso 1 1 calc R U . . .
C265 C 0.2535(16) 0.4142(11) 0.4879(13) 0.177(12) Uani 1 1 d DG U . . .
H265 H 0.194487 0.422588 0.488832 0.213 Uiso 1 1 calc R U . . .
C266 C 0.285(2) 0.3741(9) 0.5088(10) 0.188(12) Uani 1 1 d DG U . . .
H266 H 0.247129 0.355179 0.523918 0.225 Uiso 1 1 calc R U . . .
C271 C 0.5997(14) 0.3116(3) 0.3700(8) 0.148(10) Uani 1 1 d DG U . . .
C272 C 0.5090(14) 0.3200(7) 0.3535(8) 0.154(10) Uani 1 1 d DG U . . .
H272 H 0.485807 0.333354 0.317470 0.184 Uiso 1 1 calc R U . . .
C273 C 0.4523(12) 0.3086(9) 0.3900(10) 0.153(10) Uani 1 1 d DG U . . .
H273 H 0.390492 0.314310 0.378750 0.183 Uiso 1 1 calc R U . . .
C274 C 0.4863(14) 0.2890(9) 0.4429(9) 0.163(10) Uani 1 1 d DG U . . .
C275 C 0.5770(15) 0.2806(9) 0.4594(9) 0.166(10) Uani 1 1 d DG U . . .
H275 H 0.600167 0.267237 0.495422 0.199 Uiso 1 1 calc R U . . .
C276 C 0.6337(13) 0.2920(7) 0.4229(9) 0.169(10) Uani 1 1 d DG U . . .
H276 H 0.695492 0.286302 0.434135 0.203 Uiso 1 1 calc R U . . .
P31 P 0.1818(6) 0.6900(3) -0.0381(4) 0.108(3) Uani 1 1 d D . . . .
P32 P 0.4769(6) 0.6697(3) 0.2299(4) 0.110(3) Uani 1 1 d D U . . .
C301 C 0.2951(7) 0.6909(8) -0.0488(6) 0.096(7) Uani 1 1 d D U . . .
H30A H 0.304144 0.667192 -0.074785 0.116 Uiso 1 1 calc R U . . .
H30B H 0.306592 0.718244 -0.067033 0.116 Uiso 1 1 calc R U . . .
C302 C 0.5384(11) 0.6720(8) 0.1733(5) 0.095(7) Uani 1 1 d D U . . .
H30C H 0.580406 0.696360 0.180414 0.114 Uiso 1 1 calc R U . . .
H30D H 0.573500 0.645385 0.173702 0.114 Uiso 1 1 calc R U . . .
C311 C 0.1062(14) 0.6864(5) -0.1071(7) 0.112(7) Uani 1 1 d DG U . . .
C312 C 0.1317(12) 0.6703(8) -0.1563(11) 0.155(10) Uani 1 1 d DG U . . .
H312 H 0.190869 0.660758 -0.154042 0.186 Uiso 1 1 calc R U . . .
C313 C 0.0703(19) 0.6683(9) -0.2086(8) 0.166(10) Uani 1 1 d DG U . . .
H313 H 0.087622 0.657301 -0.242112 0.199 Uiso 1 1 calc R U . . .
C314 C -0.0166(16) 0.6823(8) -0.2119(8) 0.157(10) Uani 1 1 d DG U . . .
H314 H -0.058434 0.680900 -0.247629 0.188 Uiso 1 1 calc R U . . .
C315 C -0.0421(12) 0.6984(8) -0.1628(12) 0.128(9) Uani 1 1 d DG U . . .
H315 H -0.101258 0.707942 -0.165034 0.154 Uiso 1 1 calc R U . . .
C316 C 0.0193(17) 0.7004(7) -0.1104(8) 0.118(9) Uani 1 1 d DG U . . .
H316 H 0.001976 0.711387 -0.076934 0.142 Uiso 1 1 calc R U . . .
C321 C 0.1611(11) 0.6439(5) 0.0036(9) 0.109(7) Uani 1 1 d DG U . . .
C322 C 0.1076(13) 0.6108(7) -0.0238(7) 0.123(9) Uani 1 1 d DG U . . .
H322 H 0.082347 0.612597 -0.064017 0.147 Uiso 1 1 calc R U . . .
C323 C 0.0910(14) 0.5751(6) 0.0078(10) 0.125(9) Uani 1 1 d DG U . . .
H323 H 0.054557 0.552569 -0.010896 0.151 Uiso 1 1 calc R U . . .
C324 C 0.1281(14) 0.5725(5) 0.0668(10) 0.127(9) Uani 1 1 d DG U . . .
H324 H 0.116820 0.548167 0.088269 0.152 Uiso 1 1 calc R U . . .
C325 C 0.1816(14) 0.6056(7) 0.0941(7) 0.114(9) Uani 1 1 d DG U . . .
H325 H 0.206866 0.603810 0.134316 0.137 Uiso 1 1 calc R U . . .
C326 C 0.1982(12) 0.6413(6) 0.0626(10) 0.113(8) Uani 1 1 d DG U . . .
H326 H 0.234660 0.663812 0.081236 0.135 Uiso 1 1 calc R U . . .
C331 C 0.1545(11) 0.7356(6) 0.0010(7) 0.104(7) Uani 1 1 d DG U . . .
C332 C 0.1917(11) 0.7740(8) -0.0127(7) 0.114(9) Uani 1 1 d DG U . . .
H332 H 0.227931 0.774308 -0.040653 0.136 Uiso 1 1 calc R U . . .
C333 C 0.1757(14) 0.8119(6) 0.0147(10) 0.115(9) Uani 1 1 d DG U . . .
H333 H 0.201026 0.837982 0.005334 0.137 Uiso 1 1 calc R U . . .
C334 C 0.1225(14) 0.8114(6) 0.0557(9) 0.120(9) Uani 1 1 d DG U . . .
H334 H 0.111585 0.837200 0.074357 0.144 Uiso 1 1 calc R U . . .
C335 C 0.0853(13) 0.7730(8) 0.0694(8) 0.123(9) Uani 1 1 d DG U . . .
H335 H 0.049092 0.772712 0.097409 0.147 Uiso 1 1 calc R U . . .
C336 C 0.1013(13) 0.7352(6) 0.0421(9) 0.109(8) Uani 1 1 d DG U . . .
H336 H 0.075963 0.709041 0.051391 0.131 Uiso 1 1 calc R U . . .
C341 C 0.543(2) 0.6697(4) 0.3019(8) 0.156(9) Uani 1 1 d DG U . . .
C342 C 0.634(2) 0.6622(8) 0.3087(10) 0.176(11) Uani 1 1 d DG U . . .
H342 H 0.659118 0.657228 0.275805 0.211 Uiso 1 1 calc R U . . .
C343 C 0.6883(14) 0.6618(10) 0.3639(15) 0.181(11) Uani 1 1 d DG U . . .
H343 H 0.750174 0.656671 0.368573 0.217 Uiso 1 1 calc R U . . .
C344 C 0.652(2) 0.6691(9) 0.4122(9) 0.190(12) Uani 1 1 d DG U . . .
H344 H 0.688538 0.668924 0.449816 0.228 Uiso 1 1 calc R U . . .
C345 C 0.561(2) 0.6767(10) 0.4054(10) 0.188(12) Uani 1 1 d DG U . . .
H345 H 0.535812 0.681628 0.438305 0.226 Uiso 1 1 calc R U . . .
C346 C 0.5066(14) 0.6770(8) 0.3502(14) 0.182(11) Uani 1 1 d DG U . . .
H346 H 0.444760 0.682157 0.345512 0.219 Uiso 1 1 calc R U . . .
C351 C 0.4043(16) 0.7149(6) 0.2191(6) 0.113(8) Uani 1 1 d DG U . . .
C352 C 0.4434(11) 0.7545(9) 0.2350(8) 0.126(9) Uani 1 1 d DG U . . .
H352 H 0.505323 0.756306 0.250542 0.152 Uiso 1 1 calc R U . . .
C353 C 0.3916(18) 0.7915(6) 0.2281(10) 0.141(10) Uani 1 1 d DG U . . .
H353 H 0.418317 0.818505 0.238894 0.169 Uiso 1 1 calc R U . . .
C354 C 0.3008(17) 0.7888(7) 0.2053(9) 0.146(10) Uani 1 1 d DG U . . .
H354 H 0.265500 0.814062 0.200533 0.175 Uiso 1 1 calc R U . . .
C355 C 0.2617(11) 0.7492(9) 0.1894(10) 0.145(10) Uani 1 1 d DG U . . .
H355 H 0.199703 0.747407 0.173785 0.173 Uiso 1 1 calc R U . . .
C356 C 0.3134(17) 0.7122(6) 0.1963(9) 0.131(9) Uani 1 1 d DG U . . .
H356 H 0.286724 0.685215 0.185484 0.158 Uiso 1 1 calc R U . . .
C361 C 0.4172(12) 0.6208(5) 0.2303(6) 0.104(7) Uani 1 1 d DG U . . .
C362 C 0.4441(10) 0.5848(7) 0.2036(8) 0.106(8) Uani 1 1 d DG U . . .
H362 H 0.493574 0.586508 0.185540 0.127 Uiso 1 1 calc R U . . .
C363 C 0.3983(15) 0.5463(6) 0.2034(9) 0.107(8) Uani 1 1 d DG U . . .
H363 H 0.416633 0.521740 0.185228 0.129 Uiso 1 1 calc R U . . .
C364 C 0.3257(13) 0.5438(5) 0.2299(9) 0.122(9) Uani 1 1 d DG U . . .
H364 H 0.294474 0.517502 0.229810 0.146 Uiso 1 1 calc R U . . .
C365 C 0.2988(12) 0.5798(8) 0.2566(9) 0.114(9) Uani 1 1 d DG U . . .
H365 H 0.249269 0.578033 0.274683 0.137 Uiso 1 1 calc R U . . .
C366 C 0.3445(14) 0.6183(6) 0.2568(8) 0.117(9) Uani 1 1 d DG U . . .
H366 H 0.326222 0.642811 0.274993 0.141 Uiso 1 1 calc R U . . .
C371 C 0.3583(6) 0.6861(5) 0.0089(5) 0.093(7) Uani 1 1 d DG U . . .
C372 C 0.3906(10) 0.6456(5) 0.0277(6) 0.094(7) Uani 1 1 d DG U . . .
H372 H 0.371829 0.621141 0.004584 0.113 Uiso 1 1 calc R U . . .
C373 C 0.4505(12) 0.6412(5) 0.0805(7) 0.088(7) Uani 1 1 d DG U . . .
H373 H 0.472455 0.613660 0.093302 0.105 Uiso 1 1 calc R U . . .
C374 C 0.4780(10) 0.6772(5) 0.1145(6) 0.093(7) Uani 1 1 d DG U . . .
C375 C 0.4457(12) 0.7176(5) 0.0957(6) 0.079(7) Uani 1 1 d DG U . . .
H375 H 0.464454 0.742135 0.118872 0.095 Uiso 1 1 calc R U . . .
C376 C 0.3859(10) 0.7221(5) 0.0429(6) 0.094(7) Uani 1 1 d DG U . . .
H376 H 0.363875 0.749592 0.030126 0.113 Uiso 1 1 calc R U . . .
P41 P 0.7971(5) 0.6679(3) 1.0392(4) 0.105(3) Uani 1 1 d D . . . .
P42 P 0.4767(7) 0.6905(3) 0.7820(4) 0.119(4) Uani 1 1 d D U . . .
C401 C 0.6893(7) 0.6687(8) 1.0574(6) 0.092(7) Uani 1 1 d D U . . .
H40A H 0.678381 0.641451 1.076055 0.111 Uiso 1 1 calc R U . . .
H40B H 0.685610 0.692463 1.084506 0.111 Uiso 1 1 calc R U . . .
C402 C 0.4280(11) 0.6924(8) 0.8447(5) 0.106(7) Uani 1 1 d D U . . .
H40C H 0.398440 0.720440 0.846025 0.127 Uiso 1 1 calc R U . . .
H40D H 0.382193 0.669815 0.841647 0.127 Uiso 1 1 calc R U . . .
C411 C 0.8824(12) 0.6766(7) 1.1024(6) 0.126(8) Uani 1 1 d DG U . . .
C412 C 0.8725(12) 0.7067(7) 1.1442(10) 0.137(10) Uani 1 1 d DG U . . .
H412 H 0.819631 0.723165 1.139509 0.165 Uiso 1 1 calc R U . . .
C413 C 0.9403(17) 0.7126(7) 1.1929(9) 0.137(10) Uani 1 1 d DG U . . .
H413 H 0.933530 0.733138 1.221306 0.165 Uiso 1 1 calc R U . . .
C414 C 1.0180(13) 0.6884(8) 1.1997(7) 0.134(10) Uani 1 1 d DG U . . .
H414 H 1.064108 0.692492 1.232853 0.161 Uiso 1 1 calc R U . . .
C415 C 1.0279(12) 0.6583(8) 1.1579(10) 0.119(9) Uani 1 1 d DG U . . .
H415 H 1.080763 0.641860 1.162627 0.143 Uiso 1 1 calc R U . . .
C416 C 0.9601(16) 0.6524(6) 1.1093(8) 0.116(9) Uani 1 1 d DG U . . .
H416 H 0.966871 0.631887 1.080826 0.140 Uiso 1 1 calc R U . . .
C421 C 0.8184(9) 0.6197(6) 1.0024(8) 0.105(7) Uani 1 1 d DG U . . .
C422 C 0.7928(12) 0.5797(8) 1.0195(7) 0.112(8) Uani 1 1 d DG U . . .
H422 H 0.763661 0.577523 1.051085 0.135 Uiso 1 1 calc R U . . .
C423 C 0.8100(14) 0.5429(5) 0.9903(10) 0.120(9) Uani 1 1 d DG U . . .
H423 H 0.792534 0.515624 1.002002 0.144 Uiso 1 1 calc R U . . .
C424 C 0.8527(13) 0.5460(6) 0.9440(9) 0.126(9) Uani 1 1 d DG U . . .
H424 H 0.864447 0.520918 0.924087 0.152 Uiso 1 1 calc R U . . .
C425 C 0.8783(14) 0.5860(8) 0.9268(8) 0.125(9) Uani 1 1 d DG U . . .
H425 H 0.907403 0.588132 0.895201 0.149 Uiso 1 1 calc R U . . .
C426 C 0.8611(13) 0.6228(6) 0.9560(10) 0.113(9) Uani 1 1 d DG U . . .
H426 H 0.878516 0.650034 0.944296 0.136 Uiso 1 1 calc R U . . .
C431 C 0.8100(14) 0.7096(5) 0.9893(9) 0.128(8) Uani 1 1 d DG U . . .
C432 C 0.7560(13) 0.7077(6) 0.9341(11) 0.132(10) Uani 1 1 d DG U . . .
H432 H 0.714470 0.685012 0.924247 0.158 Uiso 1 1 calc R U . . .
C433 C 0.7629(16) 0.7391(9) 0.8934(8) 0.142(10) Uani 1 1 d DG U . . .
H433 H 0.726142 0.737833 0.855771 0.170 Uiso 1 1 calc R U . . .
C434 C 0.8238(17) 0.7724(7) 0.9078(10) 0.146(10) Uani 1 1 d DG U . . .
H434 H 0.828562 0.793775 0.880032 0.176 Uiso 1 1 calc R U . . .
C435 C 0.8778(15) 0.7743(6) 0.9630(12) 0.144(10) Uani 1 1 d DG U . . .
H435 H 0.919335 0.796941 0.972787 0.172 Uiso 1 1 calc R U . . .
C436 C 0.8709(14) 0.7429(8) 1.0037(8) 0.134(10) Uani 1 1 d DG U . . .
H436 H 0.907678 0.744136 1.041271 0.161 Uiso 1 1 calc R U . . .
C441 C 0.404(2) 0.6929(7) 0.7118(9) 0.176(10) Uani 1 1 d DG U . . .
C442 C 0.322(3) 0.7108(9) 0.7145(11) 0.205(13) Uani 1 1 d DG U . . .
H442 H 0.310753 0.719948 0.750545 0.246 Uiso 1 1 calc R U . . .
C443 C 0.2570(18) 0.7153(11) 0.6642(18) 0.197(13) Uani 1 1 d DG U . . .
H443 H 0.201123 0.727574 0.666021 0.237 Uiso 1 1 calc R U . . .
C444 C 0.274(2) 0.7019(10) 0.6112(12) 0.212(13) Uani 1 1 d DG U . . .
H444 H 0.229285 0.704997 0.576972 0.254 Uiso 1 1 calc R U . . .
C445 C 0.356(3) 0.6840(11) 0.6086(9) 0.199(12) Uani 1 1 d DG U . . .
H445 H 0.367090 0.674851 0.572469 0.239 Uiso 1 1 calc R U . . .
C446 C 0.4209(16) 0.6795(9) 0.6588(15) 0.202(12) Uani 1 1 d DG U . . .
H446 H 0.476714 0.667249 0.657002 0.243 Uiso 1 1 calc R U . . .
C451 C 0.5425(10) 0.7375(5) 0.7770(8) 0.113(8) Uani 1 1 d DG U . . .
C452 C 0.5317(11) 0.7739(8) 0.8089(8) 0.107(8) Uani 1 1 d DG U . . .
H452 H 0.489722 0.773965 0.833175 0.128 Uiso 1 1 calc R U . . .
C453 C 0.5825(15) 0.8103(6) 0.8051(9) 0.104(8) Uani 1 1 d DG U . . .
H453 H 0.575158 0.835187 0.826848 0.125 Uiso 1 1 calc R U . . .
C454 C 0.6441(12) 0.8103(6) 0.7695(9) 0.117(9) Uani 1 1 d DG U . . .
H454 H 0.678737 0.835145 0.766941 0.140 Uiso 1 1 calc R U . . .
C455 C 0.6549(13) 0.7739(8) 0.7377(9) 0.129(9) Uani 1 1 d DG U . . .
H455 H 0.696912 0.773865 0.713391 0.155 Uiso 1 1 calc R U . . .
C456 C 0.6041(15) 0.7375(6) 0.7414(9) 0.117(9) Uani 1 1 d DG U . . .
H456 H 0.611466 0.712647 0.719714 0.141 Uiso 1 1 calc R U . . .
C461 C 0.5460(19) 0.6435(7) 0.7875(5) 0.141(8) Uani 1 1 d DG U . . .
C462 C 0.5017(12) 0.6043(10) 0.7788(9) 0.153(10) Uani 1 1 d DG U . . .
H462 H 0.438645 0.603524 0.770429 0.183 Uiso 1 1 calc R U . . .
C463 C 0.550(2) 0.5663(7) 0.7822(11) 0.154(10) Uani 1 1 d DG U . . .
H463 H 0.519986 0.539593 0.776288 0.184 Uiso 1 1 calc R U . . .
C464 C 0.643(2) 0.5674(7) 0.7945(9) 0.154(10) Uani 1 1 d DG U . . .
H464 H 0.675684 0.541554 0.796841 0.185 Uiso 1 1 calc R U . . .
C465 C 0.6870(12) 0.6067(10) 0.8032(11) 0.159(10) Uani 1 1 d DG U . . .
H465 H 0.750068 0.607458 0.811525 0.190 Uiso 1 1 calc R U . . .
C466 C 0.6386(19) 0.6447(7) 0.7997(10) 0.139(10) Uani 1 1 d DG U . . .
H466 H 0.668727 0.671414 0.805692 0.167 Uiso 1 1 calc R U . . .
C471 C 0.6216(6) 0.6748(5) 1.0022(5) 0.087(7) Uani 1 1 d DG U . . .
C472 C 0.5911(10) 0.6396(5) 0.9673(7) 0.094(7) Uani 1 1 d DG U . . .
H472 H 0.613089 0.611801 0.978420 0.112 Uiso 1 1 calc R U . . .
C473 C 0.5282(12) 0.6453(5) 0.9161(7) 0.095(7) Uani 1 1 d DG U . . .
H473 H 0.507365 0.621402 0.892347 0.114 Uiso 1 1 calc R U . . .
C474 C 0.4958(10) 0.6862(5) 0.8998(6) 0.092(7) Uani 1 1 d DG U . . .
C475 C 0.5263(12) 0.7214(5) 0.9347(7) 0.094(7) Uani 1 1 d DG U . . .
H475 H 0.504324 0.749238 0.923603 0.113 Uiso 1 1 calc R U . . .
C476 C 0.5892(10) 0.7157(5) 0.9859(6) 0.090(7) Uani 1 1 d DG U . . .
H476 H 0.609986 0.739635 1.009701 0.108 Uiso 1 1 calc R U . . .
O01W O 0.0790(19) 0.3209(10) 0.8641(12) 0.162(11) Uani 1 1 d . U . . .
O02W O 0.037(4) 0.5302(14) 0.866(2) 0.33(3) Uani 1 1 d D U . . .
O03W O 0.222(2) 0.6858(11) 0.3259(14) 0.190(12) Uani 1 1 d . U . . .
O04W O 1.078(3) 0.8097(13) 1.2279(15) 0.246(17) Uani 1 1 d D U . . .
O05W O 1.114(3) 0.7565(13) 1.3195(16) 0.260(19) Uani 1 1 d D U . . .
O06W O -0.129(3) 0.6090(14) 0.6968(19) 0.253(18) Uani 1 1 d . U . . .
O07W O 0.431(2) 0.3702(10) 0.7187(13) 0.183(12) Uani 1 1 d . 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
O1A C11A 1.359(10) . ?
C11A C16A 1.393(2) . ?
C11A C12A 1.393(2) . ?
C12A C13A 1.393(2) . ?
C12A C1A 1.43(2) . ?
C13A C14A 1.393(2) . ?
C14A C15A 1.393(2) . ?
C14A S1A 1.745(10) . ?
C15A C16A 1.393(2) . ?
C16A C4A 1.40(2) . ?
S1A O12A 1.413(9) . ?
S1A O11A 1.423(9) . ?
S1A O13A 1.433(9) . ?
C1A C26A 1.44(2) . ?
O2A C21A 1.353(10) . ?
C21A C22A 1.394(2) . ?
C21A C26A 1.395(2) . ?
C22A C23A 1.394(2) . ?
C22A C2A 1.50(2) . ?
C23A C24A 1.394(2) . ?
C24A C25A 1.394(2) . ?
C24A S2A 1.744(10) . ?
C25A C26A 1.394(2) . ?
S2A O21A 1.430(10) . ?
S2A O23A 1.443(10) . ?
S2A O22A 1.448(10) . ?
C2A C36A 1.50(2) . ?
O3A C31A 1.370(10) . ?
C31A C32A 1.395(2) . ?
C31A C36A 1.395(2) . ?
C32A C33A 1.395(2) . ?
C32A C3A 1.59(2) . ?
C33A C34A 1.395(2) . ?
C34A C35A 1.395(2) . ?
C34A S3A 1.763(9) . ?
C35A C36A 1.395(2) . ?
S3A O32A 1.427(10) . ?
S3A O31A 1.429(10) . ?
S3A O33A 1.450(9) . ?
C3A C46A 1.59(2) . ?
O4A C41A 1.350(10) . ?
C41A C46A 1.393(2) . ?
C41A C42A 1.393(2) . ?
C42A C43A 1.393(2) . ?
C42A C4A 1.40(2) . ?
C43A C44A 1.393(2) . ?
C44A C45A 1.393(2) . ?
C44A S4A 1.758(10) . ?
C45A C46A 1.393(2) . ?
S4A O42A 1.448(10) . ?
S4A O41A 1.448(10) . ?
S4A O43A 1.451(10) . ?
O1B C11B 1.358(10) . ?
C11B C12B 1.393(2) . ?
C11B C16B 1.393(2) . ?
C12B C13B 1.393(2) . ?
C12B C1B 1.50(2) . ?
C13B C14B 1.393(2) . ?
C14B C15B 1.393(2) . ?
C14B S1B 1.750(10) . ?
C15B C16B 1.393(2) . ?
C16B C4B 1.48(2) . ?
S1B O12B 1.411(9) . ?
S1B O11B 1.432(9) . ?
S1B O13B 1.437(9) . ?
C1B C26B 1.49(2) . ?
O2B C21B 1.351(10) . ?
C21B C22B 1.394(2) . ?
C21B C26B 1.394(2) . ?
C22B C23B 1.394(2) . ?
C22B C2B 1.54(3) . ?
C23B C24B 1.394(2) . ?
C24B C25B 1.394(2) . ?
C24B S2B 1.755(10) . ?
C25B C26B 1.394(2) . ?
S2B O23B 1.440(10) . ?
S2B O22B 1.448(10) . ?
S2B O21B 1.452(10) . ?
C2B C36B 1.53(3) . ?
O3B C31B 1.362(10) . ?
C31B C36B 1.395(2) . ?
C31B C32B 1.395(2) . ?
C32B C33B 1.395(2) . ?
C32B C3B 1.58(3) . ?
C33B C34B 1.395(2) . ?
C34B C35B 1.396(2) . ?
C34B S3B 1.773(10) . ?
C35B C36B 1.396(2) . ?
S3B O33B 1.443(10) . ?
S3B O31B 1.448(10) . ?
S3B O32B 1.450(10) . ?
C3B C46B 1.58(3) . ?
O4B C41B 1.360(10) . ?
C41B C46B 1.393(2) . ?
C41B C42B 1.393(2) . ?
C42B C43B 1.393(2) . ?
C42B C4B 1.48(2) . ?
C43B C44B 1.393(2) . ?
C44B C45B 1.393(2) . ?
C44B S4B 1.745(10) . ?
C45B C46B 1.394(2) . ?
S4B O43B 1.423(10) . ?
S4B O42B 1.432(10) . ?
S4B O41B 1.434(10) . ?
P11 C121 1.785(10) . ?
P11 C101 1.794(10) . ?
P11 C111 1.796(10) . ?
P11 C131 1.806(11) . ?
P12 C161 1.794(11) . ?
P12 C151 1.796(11) . ?
P12 C141 1.801(11) . ?
P12 C102 1.805(11) . ?
C101 C171 1.501(9) . ?
C102 C174 1.503(9) . ?
C111 C116 1.394(2) . ?
C111 C112 1.394(2) . ?
C112 C113 1.393(2) . ?
C113 C114 1.394(2) . ?
C114 C115 1.394(2) . ?
C115 C116 1.393(2) . ?
C121 C122 1.395(2) . ?
C121 C126 1.395(2) . ?
C122 C123 1.395(2) . ?
C123 C124 1.395(2) . ?
C124 C125 1.395(2) . ?
C125 C126 1.395(2) . ?
C131 C132 1.396(2) . ?
C131 C136 1.396(2) . ?
C132 C133 1.396(2) . ?
C133 C134 1.396(2) . ?
C134 C135 1.396(2) . ?
C135 C136 1.396(2) . ?
C141 C142 1.395(2) . ?
C141 C146 1.395(2) . ?
C142 C143 1.396(2) . ?
C143 C144 1.395(2) . ?
C144 C145 1.395(2) . ?
C145 C146 1.395(2) . ?
C151 C152 1.395(2) . ?
C151 C156 1.395(2) . ?
C152 C153 1.395(2) . ?
C153 C154 1.395(2) . ?
C154 C155 1.395(2) . ?
C155 C156 1.395(2) . ?
C161 C162 1.395(2) . ?
C161 C166 1.395(2) . ?
C162 C163 1.395(2) . ?
C163 C164 1.395(2) . ?
C164 C165 1.395(2) . ?
C165 C166 1.395(2) . ?
C171 C176 1.395(2) . ?
C171 C172 1.395(2) . ?
C172 C173 1.395(2) . ?
C173 C174 1.394(2) . ?
C174 C175 1.395(2) . ?
C175 C176 1.394(2) . ?
P21 C211 1.789(10) . ?
P21 C231 1.791(10) . ?
P21 C221 1.792(10) . ?
P21 C201 1.820(10) . ?
P22 C202 1.798(11) . ?
P22 C251 1.801(10) . ?
P22 C241 1.801(10) . ?
P22 C261 1.804(10) . ?
C201 C271 1.502(8) . ?
C202 C274 1.501(9) . ?
C211 C212 1.393(2) . ?
C211 C216 1.394(2) . ?
C212 C213 1.393(2) . ?
C213 C214 1.394(2) . ?
C214 C215 1.393(2) . ?
C215 C216 1.393(2) . ?
C221 C226 1.396(2) . ?
C221 C222 1.396(2) . ?
C222 C223 1.395(2) . ?
C223 C224 1.395(2) . ?
C224 C225 1.396(2) . ?
C225 C226 1.396(2) . ?
C231 C232 1.395(2) . ?
C231 C236 1.396(2) . ?
C232 C233 1.396(2) . ?
C233 C234 1.396(2) . ?
C234 C235 1.395(2) . ?
C235 C236 1.396(2) . ?
C241 C246 1.395(2) . ?
C241 C242 1.395(2) . ?
C242 C243 1.394(2) . ?
C243 C244 1.395(2) . ?
C244 C245 1.395(2) . ?
C245 C246 1.395(2) . ?
C251 C252 1.395(2) . ?
C251 C256 1.396(2) . ?
C252 C253 1.395(2) . ?
C253 C254 1.396(2) . ?
C254 C255 1.395(2) . ?
C255 C256 1.396(2) . ?
C261 C262 1.395(2) . ?
C261 C266 1.395(2) . ?
C262 C263 1.395(2) . ?
C263 C264 1.395(2) . ?
C264 C265 1.395(2) . ?
C265 C266 1.395(2) . ?
C271 C272 1.394(2) . ?
C271 C276 1.394(2) . ?
C272 C273 1.394(2) . ?
C273 C274 1.394(2) . ?
C274 C275 1.394(2) . ?
C275 C276 1.394(2) . ?
P31 C331 1.797(10) . ?
P31 C311 1.799(10) . ?
P31 C321 1.809(10) . ?
P31 C301 1.814(10) . ?
P32 C361 1.785(10) . ?
P32 C351 1.786(10) . ?
P32 C341 1.793(10) . ?
P32 C302 1.795(10) . ?
C301 C371 1.510(8) . ?
C302 C374 1.510(8) . ?
C311 C312 1.395(2) . ?
C311 C316 1.395(2) . ?
C312 C313 1.394(2) . ?
C313 C314 1.395(2) . ?
C314 C315 1.395(2) . ?
C315 C316 1.395(2) . ?
C321 C326 1.395(2) . ?
C321 C322 1.395(2) . ?
C322 C323 1.395(2) . ?
C323 C324 1.395(2) . ?
C324 C325 1.395(2) . ?
C325 C326 1.394(2) . ?
C331 C336 1.394(2) . ?
C331 C332 1.394(2) . ?
C332 C333 1.394(2) . ?
C333 C334 1.395(2) . ?
C334 C335 1.395(2) . ?
C335 C336 1.395(2) . ?
C341 C346 1.394(2) . ?
C341 C342 1.394(2) . ?
C342 C343 1.394(2) . ?
C343 C344 1.394(2) . ?
C344 C345 1.394(2) . ?
C345 C346 1.395(2) . ?
C351 C352 1.393(2) . ?
C351 C356 1.393(2) . ?
C352 C353 1.393(2) . ?
C353 C354 1.393(2) . ?
C354 C355 1.394(2) . ?
C355 C356 1.393(2) . ?
C361 C362 1.393(2) . ?
C361 C366 1.393(2) . ?
C362 C363 1.393(2) . ?
C363 C364 1.394(2) . ?
C364 C365 1.393(2) . ?
C365 C366 1.394(2) . ?
C371 C376 1.396(2) . ?
C371 C372 1.396(2) . ?
C372 C373 1.396(2) . ?
C373 C374 1.396(2) . ?
C374 C375 1.396(2) . ?
C375 C376 1.396(2) . ?
P41 C411 1.792(10) . ?
P41 C431 1.796(10) . ?
P41 C401 1.799(10) . ?
P41 C421 1.805(10) . ?
P42 C402 1.798(10) . ?
P42 C441 1.799(10) . ?
P42 C461 1.801(10) . ?
P42 C451 1.802(10) . ?
C401 C471 1.502(8) . ?
C402 C474 1.502(8) . ?
C411 C416 1.395(2) . ?
C411 C412 1.395(2) . ?
C412 C413 1.395(2) . ?
C413 C414 1.395(2) . ?
C414 C415 1.395(2) . ?
C415 C416 1.395(2) . ?
C421 C426 1.394(2) . ?
C421 C422 1.395(2) . ?
C422 C423 1.394(2) . ?
C423 C424 1.395(2) . ?
C424 C425 1.395(2) . ?
C425 C426 1.395(2) . ?
C431 C432 1.394(2) . ?
C431 C436 1.395(2) . ?
C432 C433 1.394(2) . ?
C433 C434 1.394(2) . ?
C434 C435 1.394(2) . ?
C435 C436 1.394(2) . ?
C441 C446 1.394(2) . ?
C441 C442 1.394(2) . ?
C442 C443 1.394(2) . ?
C443 C444 1.395(2) . ?
C444 C445 1.394(2) . ?
C445 C446 1.394(2) . ?
C451 C452 1.393(2) . ?
C451 C456 1.393(2) . ?
C452 C453 1.393(2) . ?
C453 C454 1.393(2) . ?
C454 C455 1.393(2) . ?
C455 C456 1.393(2) . ?
C461 C466 1.396(2) . ?
C461 C462 1.396(2) . ?
C462 C463 1.396(2) . ?
C463 C464 1.396(2) . ?
C464 C465 1.396(2) . ?
C465 C466 1.396(2) . ?
C471 C476 1.395(2) . ?
C471 C472 1.396(2) . ?
C472 C473 1.396(2) . ?
C473 C474 1.395(2) . ?
C474 C475 1.395(2) . ?
C475 C476 1.396(2) . ?

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
O1A C11A C16A 120.0(5) . . ?
O1A C11A C12A 120.0(5) . . ?
C16A C11A C12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C1A 115(2) . . ?
C13A C12A C1A 124.1(19) . . ?
C12A C13A C14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A S1A 120.0(4) . . ?
C15A C14A S1A 120.0(4) . . ?
C16A C15A C14A 120.0 . . ?
C11A C16A C15A 120.0 . . ?
C11A C16A C4A 115(2) . . ?
C15A C16A C4A 124.7(19) . . ?
O12A S1A O11A 111.8(12) . . ?
O12A S1A O13A 111.8(11) . . ?
O11A S1A O13A 108.0(12) . . ?
O12A S1A C14A 109.0(8) . . ?
O11A S1A C14A 108.6(8) . . ?
O13A S1A C14A 107.6(8) . . ?
C12A C1A C26A 120(3) . . ?
O2A C21A C22A 120.0(5) . . ?
O2A C21A C26A 120.0(5) . . ?
C22A C21A C26A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C2A 115.7(19) . . ?
C23A C22A C2A 124.2(19) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A S2A 120.1(4) . . ?
C25A C24A S2A 119.9(4) . . ?
C24A C25A C26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A C1A 127(2) . . ?
C21A C26A C1A 113(2) . . ?
O21A S2A O23A 109.9(14) . . ?
O21A S2A O22A 108.6(14) . . ?
O23A S2A O22A 105.8(13) . . ?
O21A S2A C24A 111.3(9) . . ?
O23A S2A C24A 110.5(9) . . ?
O22A S2A C24A 110.6(9) . . ?
C36A C2A C22A 114(3) . . ?
O3A C31A C32A 120.0(5) . . ?
O3A C31A C36A 119.9(5) . . ?
C32A C31A C36A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A C3A 124.8(16) . . ?
C33A C32A C3A 115.2(16) . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A S3A 120.1(4) . . ?
C35A C34A S3A 119.9(4) . . ?
C36A C35A C34A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A C2A 125.1(18) . . ?
C31A C36A C2A 112.4(19) . . ?
O32A S3A O31A 110.4(13) . . ?
O32A S3A O33A 104.8(12) . . ?
O31A S3A O33A 108.4(12) . . ?
O32A S3A C34A 111.8(8) . . ?
O31A S3A C34A 111.3(8) . . ?
O33A S3A C34A 109.9(8) . . ?
C32A C3A C46A 111(2) . . ?
O4A C41A C46A 120.0(5) . . ?
O4A C41A C42A 120.0(5) . . ?
C46A C41A C42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A C4A 126(2) . . ?
C41A C42A C4A 114(2) . . ?
C42A C43A C44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A S4A 119.8(4) . . ?
C45A C44A S4A 120.2(4) . . ?
C46A C45A C44A 120.0 . . ?
C41A C46A C45A 120.0 . . ?
C41A C46A C3A 129.1(17) . . ?
C45A C46A C3A 110.9(17) . . ?
O42A S4A O41A 105.3(13) . . ?
O42A S4A O43A 105.5(13) . . ?
O41A S4A O43A 104.8(13) . . ?
O42A S4A C44A 113.7(9) . . ?
O41A S4A C44A 113.2(9) . . ?
O43A S4A C44A 113.4(9) . . ?
C16A C4A C42A 116(3) . . ?
O1B C11B C12B 120.0(5) . . ?
O1B C11B C16B 120.0(5) . . ?
C12B C11B C16B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B C1B 116.9(18) . . ?
C13B C12B C1B 123.0(17) . . ?
C12B C13B C14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B S1B 119.7(4) . . ?
C13B C14B S1B 120.3(4) . . ?
C14B C15B C16B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B C4B 119.0(17) . . ?
C11B C16B C4B 120.6(17) . . ?
O12B S1B O11B 109.9(13) . . ?
O12B S1B O13B 109.7(13) . . ?
O11B S1B O13B 108.1(12) . . ?
O12B S1B C14B 111.0(8) . . ?
O11B S1B C14B 109.1(8) . . ?
O13B S1B C14B 108.9(8) . . ?
C26B C1B C12B 113(3) . . ?
O2B C21B C22B 120.0(5) . . ?
O2B C21B C26B 120.0(5) . . ?
C22B C21B C26B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B C2B 121.7(18) . . ?
C23B C22B C2B 117.6(19) . . ?
C22B C23B C24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B S2B 120.0(4) . . ?
C23B C24B S2B 120.0(4) . . ?
C24B C25B C26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B C1B 120.3(18) . . ?
C21B C26B C1B 119.6(18) . . ?
O23B S2B O22B 108.4(15) . . ?
O23B S2B O21B 106.0(14) . . ?
O22B S2B O21B 105.4(14) . . ?
O23B S2B C24B 112.8(10) . . ?
O22B S2B C24B 112.0(10) . . ?
O21B S2B C24B 111.8(10) . . ?
C36B C2B C22B 113(3) . . ?
O3B C31B C36B 120.2(5) . . ?
O3B C31B C32B 119.8(5) . . ?
C36B C31B C32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B C3B 124.7(19) . . ?
C31B C32B C3B 115(2) . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B S3B 119.9(4) . . ?
C35B C34B S3B 120.1(4) . . ?
C36B C35B C34B 120.0 . . ?
C31B C36B C35B 120.0 . . ?
C31B C36B C2B 127.4(19) . . ?
C35B C36B C2B 112.5(19) . . ?
O33B S3B O31B 107.2(15) . . ?
O33B S3B O32B 106.1(15) . . ?
O31B S3B O32B 104.1(15) . . ?
O33B S3B C34B 113.0(10) . . ?
O31B S3B C34B 112.9(10) . . ?
O32B S3B C34B 112.9(10) . . ?
C46B C3B C32B 97(3) . . ?
O4B C41B C46B 116.2(6) . . ?
O4B C41B C42B 116.2(6) . . ?
C46B C41B C42B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B C4B 120.7(16) . . ?
C43B C42B C4B 119.0(17) . . ?
C44B C43B C42B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B S4B 119.8(4) . . ?
C45B C44B S4B 120.2(4) . . ?
C44B C45B C46B 120.0 . . ?
C41B C46B C45B 120.0 . . ?
C41B C46B C3B 117.4(19) . . ?
C45B C46B C3B 117.5(19) . . ?
O43B S4B O42B 109.3(14) . . ?
O43B S4B O41B 111.6(14) . . ?
O42B S4B O41B 108.9(13) . . ?
O43B S4B C44B 109.3(9) . . ?
O42B S4B C44B 109.2(9) . . ?
O41B S4B C44B 108.5(9) . . ?
C16B C4B C42B 117(3) . . ?
C121 P11 C101 109.1(11) . . ?
C121 P11 C111 109.3(15) . . ?
C101 P11 C111 109.5(12) . . ?
C121 P11 C131 104.9(17) . . ?
C101 P11 C131 117.8(19) . . ?
C111 P11 C131 106.0(11) . . ?
C161 P12 C151 120(2) . . ?
C161 P12 C141 103.5(8) . . ?
C151 P12 C141 113(2) . . ?
C161 P12 C102 112.2(16) . . ?
C151 P12 C102 101.2(15) . . ?
C141 P12 C102 108(2) . . ?
C171 C101 P11 110.7(9) . . ?
C174 C102 P12 116(2) . . ?
C116 C111 C112 120.0 . . ?
C116 C111 P11 115.4(16) . . ?
C112 C111 P11 124.6(16) . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C116 C115 C114 120.0 . . ?
C115 C116 C111 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 P11 119(3) . . ?
C126 C121 P11 121(3) . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C121 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 P11 115(3) . . ?
C136 C131 P11 125(3) . . ?
C131 C132 C133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C134 C135 C136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 P12 126(4) . . ?
C146 C141 P12 114(3) . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C145 C144 C143 120.0 . . ?
C146 C145 C144 120.0 . . ?
C141 C146 C145 120.0 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 P12 126(4) . . ?
C156 C151 P12 114(4) . . ?
C151 C152 C153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C154 C155 C156 120.0 . . ?
C151 C156 C155 120.0 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 P12 120.1(4) . . ?
C166 C161 P12 119.9(4) . . ?
C161 C162 C163 120.0 . . ?
C164 C163 C162 120.0 . . ?
C165 C164 C163 120.0 . . ?
C166 C165 C164 120.0 . . ?
C165 C166 C161 120.0 . . ?
C176 C171 C172 120.0 . . ?
C176 C171 C101 120.1(4) . . ?
C172 C171 C101 119.9(4) . . ?
C173 C172 C171 120.0 . . ?
C174 C173 C172 120.0 . . ?
C173 C174 C175 120.0 . . ?
C173 C174 C102 119.8(5) . . ?
C175 C174 C102 120.0(4) . . ?
C176 C175 C174 120.0 . . ?
C175 C176 C171 120.0 . . ?
C211 P21 C231 112.5(13) . . ?
C211 P21 C221 110.3(13) . . ?
C231 P21 C221 116.5(17) . . ?
C211 P21 C201 108.5(11) . . ?
C231 P21 C201 107.1(11) . . ?
C221 P21 C201 100.9(13) . . ?
C202 P22 C251 108.2(18) . . ?
C202 P22 C241 111.6(14) . . ?
C251 P22 C241 107.4(15) . . ?
C202 P22 C261 112.1(13) . . ?
C251 P22 C261 105.6(16) . . ?
C241 P22 C261 111.6(15) . . ?
C271 C201 P21 109.0(10) . . ?
C274 C202 P22 116.4(18) . . ?
C212 C211 C216 120.0 . . ?
C212 C211 P21 123.4(19) . . ?
C216 C211 P21 116.6(19) . . ?
C211 C212 C213 120.0 . . ?
C212 C213 C214 120.0 . . ?
C215 C214 C213 120.0 . . ?
C214 C215 C216 120.0 . . ?
C215 C216 C211 120.0 . . ?
C226 C221 C222 120.0 . . ?
C226 C221 P21 122(3) . . ?
C222 C221 P21 118(3) . . ?
C223 C222 C221 120.0 . . ?
C222 C223 C224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C226 C225 C224 120.0 . . ?
C225 C226 C221 120.0 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 P21 123(2) . . ?
C236 C231 P21 117(2) . . ?
C231 C232 C233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C235 C234 C233 120.0 . . ?
C234 C235 C236 120.0 . . ?
C231 C236 C235 120.0 . . ?
C246 C241 C242 120.0 . . ?
C246 C241 P22 124(3) . . ?
C242 C241 P22 116(3) . . ?
C243 C242 C241 120.0 . . ?
C242 C243 C244 120.0 . . ?
C245 C244 C243 120.0 . . ?
C244 C245 C246 120.0 . . ?
C241 C246 C245 120.0 . . ?
C252 C251 C256 120.0 . . ?
C252 C251 P22 120(3) . . ?
C256 C251 P22 120(3) . . ?
C251 C252 C253 120.0 . . ?
C252 C253 C254 120.0 . . ?
C255 C254 C253 120.0 . . ?
C254 C255 C256 120.0 . . ?
C255 C256 C251 120.0 . . ?
C262 C261 C266 120.0 . . ?
C262 C261 P22 124(3) . . ?
C266 C261 P22 116(3) . . ?
C261 C262 C263 120.0 . . ?
C264 C263 C262 120.0 . . ?
C265 C264 C263 120.0 . . ?
C264 C265 C266 120.0 . . ?
C265 C266 C261 120.0 . . ?
C272 C271 C276 120.0 . . ?
C272 C271 C201 120.0(4) . . ?
C276 C271 C201 120.0(4) . . ?
C273 C272 C271 120.0 . . ?
C272 C273 C274 120.0 . . ?
C273 C274 C275 120.0 . . ?
C273 C274 C202 119.9(4) . . ?
C275 C274 C202 119.9(4) . . ?
C276 C275 C274 120.0 . . ?
C275 C276 C271 120.0 . . ?
C331 P31 C311 109.9(9) . . ?
C331 P31 C321 105.3(10) . . ?
C311 P31 C321 106.9(9) . . ?
C331 P31 C301 113.2(11) . . ?
C311 P31 C301 109.5(11) . . ?
C321 P31 C301 111.8(8) . . ?
C361 P32 C351 111.6(12) . . ?
C361 P32 C341 100.8(6) . . ?
C351 P32 C341 110.6(11) . . ?
C361 P32 C302 113.0(12) . . ?
C351 P32 C302 105.9(8) . . ?
C341 P32 C302 115.0(14) . . ?
C371 C301 P31 109.3(6) . . ?
C374 C302 P32 111.7(12) . . ?
C312 C311 C316 120.0 . . ?
C312 C311 P31 122.4(17) . . ?
C316 C311 P31 117.5(17) . . ?
C313 C312 C311 120.0 . . ?
C312 C313 C314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C314 C315 C316 120.0 . . ?
C315 C316 C311 120.0 . . ?
C326 C321 C322 120.0 . . ?
C326 C321 P31 120.7(15) . . ?
C322 C321 P31 119.3(15) . . ?
C323 C322 C321 120.0 . . ?
C324 C323 C322 120.0 . . ?
C323 C324 C325 120.0 . . ?
C326 C325 C324 120.0 . . ?
C325 C326 C321 120.0 . . ?
C336 C331 C332 120.0 . . ?
C336 C331 P31 125.8(16) . . ?
C332 C331 P31 114.2(16) . . ?
C333 C332 C331 120.0 . . ?
C332 C333 C334 120.0 . . ?
C333 C334 C335 120.0 . . ?
C336 C335 C334 120.0 . . ?
C331 C336 C335 120.0 . . ?
C346 C341 C342 120.0 . . ?
C346 C341 P32 122(2) . . ?
C342 C341 P32 118(2) . . ?
C341 C342 C343 120.0 . . ?
C344 C343 C342 120.0 . . ?
C343 C344 C345 120.0 . . ?
C344 C345 C346 120.0 . . ?
C341 C346 C345 120.0 . . ?
C352 C351 C356 120.0 . . ?
C352 C351 P32 116.1(18) . . ?
C356 C351 P32 123.9(18) . . ?
C351 C352 C353 120.0 . . ?
C354 C353 C352 120.0 . . ?
C353 C354 C355 120.0 . . ?
C356 C355 C354 120.0 . . ?
C355 C356 C351 120.0 . . ?
C362 C361 C366 120.0 . . ?
C362 C361 P32 119.1(16) . . ?
C366 C361 P32 120.9(16) . . ?
C361 C362 C363 120.0 . . ?
C362 C363 C364 120.0 . . ?
C365 C364 C363 120.0 . . ?
C364 C365 C366 120.0 . . ?
C361 C366 C365 120.0 . . ?
C376 C371 C372 120.0 . . ?
C376 C371 C301 120.2(4) . . ?
C372 C371 C301 119.9(4) . . ?
C371 C372 C373 120.0 . . ?
C374 C373 C372 120.0 . . ?
C373 C374 C375 120.0 . . ?
C373 C374 C302 119.9(4) . . ?
C375 C374 C302 120.0(4) . . ?
C376 C375 C374 120.0 . . ?
C371 C376 C375 120.0 . . ?
C411 P41 C431 106.1(10) . . ?
C411 P41 C401 110.6(9) . . ?
C431 P41 C401 112.3(8) . . ?
C411 P41 C421 110.7(10) . . ?
C431 P41 C421 103.3(10) . . ?
C401 P41 C421 113.3(11) . . ?
C402 P42 C441 118.3(15) . . ?
C402 P42 C461 108.0(9) . . ?
C441 P42 C461 110.2(13) . . ?
C402 P42 C451 111.3(13) . . ?
C441 P42 C451 99.0(6) . . ?
C461 P42 C451 109.6(13) . . ?
C471 C401 P41 107.7(6) . . ?
C474 C402 P42 112.1(13) . . ?
C416 C411 C412 120.0 . . ?
C416 C411 P41 118.5(17) . . ?
C412 C411 P41 121.5(17) . . ?
C413 C412 C411 120.0 . . ?
C412 C413 C414 120.0 . . ?
C415 C414 C413 120.0 . . ?
C414 C415 C416 120.0 . . ?
C415 C416 C411 120.0 . . ?
C426 C421 C422 120.0 . . ?
C426 C421 P41 118.9(16) . . ?
C422 C421 P41 121.1(16) . . ?
C423 C422 C421 120.0 . . ?
C422 C423 C424 120.0 . . ?
C423 C424 C425 120.0 . . ?
C426 C425 C424 120.0 . . ?
C421 C426 C425 120.0 . . ?
C432 C431 C436 120.0 . . ?
C432 C431 P41 117.3(17) . . ?
C436 C431 P41 122.7(17) . . ?
C433 C432 C431 120.0 . . ?
C434 C433 C432 120.0 . . ?
C433 C434 C435 120.0 . . ?
C436 C435 C434 120.0 . . ?
C435 C436 C431 120.0 . . ?
C446 C441 C442 120.0 . . ?
C446 C441 P42 128(3) . . ?
C442 C441 P42 112(3) . . ?
C443 C442 C441 120.0 . . ?
C442 C443 C444 120.0 . . ?
C445 C444 C443 120.0 . . ?
C446 C445 C444 120.0 . . ?
C445 C446 C441 120.0 . . ?
C452 C451 C456 120.0 . . ?
C452 C451 P42 119.9(16) . . ?
C456 C451 P42 120.1(16) . . ?
C451 C452 C453 120.0 . . ?
C454 C453 C452 120.0 . . ?
C453 C454 C455 120.0 . . ?
C456 C455 C454 120.0 . . ?
C455 C456 C451 120.0 . . ?
C466 C461 C462 120.0 . . ?
C466 C461 P42 124(2) . . ?
C462 C461 P42 116(2) . . ?
C463 C462 C461 120.0 . . ?
C462 C463 C464 120.0 . . ?
C465 C464 C463 120.0 . . ?
C464 C465 C466 120.0 . . ?
C461 C466 C465 120.0 . . ?
C476 C471 C472 120.0 . . ?
C476 C471 C401 119.9(4) . . ?
C472 C471 C401 120.1(4) . . ?
C471 C472 C473 120.0 . . ?
C474 C473 C472 120.0 . . ?
C473 C474 C475 120.0 . . ?
C473 C474 C402 120.1(4) . . ?
C475 C474 C402 119.9(4) . . ?
C474 C475 C476 120.0 . . ?
C471 C476 C475 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C11A C12A C13A 179.9(16) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
O1A C11A C12A C1A 8(2) . . . . ?
C16A C11A C12A C1A -172(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C1A C12A C13A C14A 171(3) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A S1A 179.4(4) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
S1A C14A C15A C16A -179.4(4) . . . . ?
O1A C11A C16A C15A -179.8(16) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
O1A C11A C16A C4A -6(2) . . . . ?
C12A C11A C16A C4A 174(2) . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C14A C15A C16A C4A -173(2) . . . . ?
C13A C14A S1A O12A 36.2(12) . . . . ?
C15A C14A S1A O12A -144.4(12) . . . . ?
C13A C14A S1A O11A 158.2(13) . . . . ?
C15A C14A S1A O11A -22.4(13) . . . . ?
C13A C14A S1A O13A -85.1(13) . . . . ?
C15A C14A S1A O13A 94.3(13) . . . . ?
C11A C12A C1A C26A 104(3) . . . . ?
C13A C12A C1A C26A -68(4) . . . . ?
O2A C21A C22A C23A -179.96(10) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
O2A C21A C22A C2A 3(2) . . . . ?
C26A C21A C22A C2A -177(2) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C2A C22A C23A C24A 177(3) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C24A S2A -179.7(4) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
S2A C24A C25A C26A 179.7(4) . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C24A C25A C26A C1A -172(3) . . . . ?
O2A C21A C26A C25A 179.9(16) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
O2A C21A C26A C1A -7(2) . . . . ?
C22A C21A C26A C1A 173(2) . . . . ?
C12A C1A C26A C25A 82(4) . . . . ?
C12A C1A C26A C21A -90(3) . . . . ?
C23A C24A S2A O21A 7.2(16) . . . . ?
C25A C24A S2A O21A -172.5(16) . . . . ?
C23A C24A S2A O23A 129.6(16) . . . . ?
C25A C24A S2A O23A -50.1(16) . . . . ?
C23A C24A S2A O22A -113.6(16) . . . . ?
C25A C24A S2A O22A 66.7(16) . . . . ?
C21A C22A C2A C36A 99(3) . . . . ?
C23A C22A C2A C36A -79(3) . . . . ?
O3A C31A C32A C33A 179.9(16) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
O3A C31A C32A C3A 1(2) . . . . ?
C36A C31A C32A C3A -179(2) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C3A C32A C33A C34A 179(2) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A S3A 179.5(3) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
S3A C34A C35A C36A -179.5(3) . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C34A C35A C36A C2A -161(2) . . . . ?
O3A C31A C36A C35A -179.9(16) . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
O3A C31A C36A C2A -17(2) . . . . ?
C32A C31A C36A C2A 163(2) . . . . ?
C22A C2A C36A C35A 59(4) . . . . ?
C22A C2A C36A C31A -104(3) . . . . ?
C33A C34A S3A O32A 29.1(14) . . . . ?
C35A C34A S3A O32A -151.4(14) . . . . ?
C33A C34A S3A O31A 153.1(14) . . . . ?
C35A C34A S3A O31A -27.5(14) . . . . ?
C33A C34A S3A O33A -86.8(14) . . . . ?
C35A C34A S3A O33A 92.7(14) . . . . ?
C31A C32A C3A C46A 89(3) . . . . ?
C33A C32A C3A C46A -90(2) . . . . ?
O4A C41A C42A C43A -179.9(16) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
O4A C41A C42A C4A 6(2) . . . . ?
C46A C41A C42A C4A -174(2) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C4A C42A C43A C44A 173(3) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C43A C44A S4A -179.6(4) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
S4A C44A C45A C46A 179.6(4) . . . . ?
O4A C41A C46A C45A 179.9(16) . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
O4A C41A C46A C3A 1(2) . . . . ?
C42A C41A C46A C3A -179(2) . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C44A C45A C46A C3A 179(2) . . . . ?
C32A C3A C46A C41A -71(3) . . . . ?
C32A C3A C46A C45A 110(2) . . . . ?
C43A C44A S4A O42A -145.4(16) . . . . ?
C45A C44A S4A O42A 35.1(16) . . . . ?
C43A C44A S4A O41A -25.3(16) . . . . ?
C45A C44A S4A O41A 155.2(16) . . . . ?
C43A C44A S4A O43A 94.0(16) . . . . ?
C45A C44A S4A O43A -85.6(16) . . . . ?
C11A C16A C4A C42A -108(3) . . . . ?
C15A C16A C4A C42A 66(4) . . . . ?
C43A C42A C4A C16A -86(3) . . . . ?
C41A C42A C4A C16A 88(3) . . . . ?
O1B C11B C12B C13B 179.9(16) . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
O1B C11B C12B C1B -3.1(19) . . . . ?
C16B C11B C12B C1B 177.0(19) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C1B C12B C13B C14B -177(2) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B S1B 179.4(4) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
S1B C14B C15B C16B -179.4(4) . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C14B C15B C16B C4B -173(2) . . . . ?
O1B C11B C16B C15B -179.89(10) . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
O1B C11B C16B C4B -7(2) . . . . ?
C12B C11B C16B C4B 173(2) . . . . ?
C15B C14B S1B O12B -139.3(13) . . . . ?
C13B C14B S1B O12B 41.3(13) . . . . ?
C15B C14B S1B O11B -18.0(13) . . . . ?
C13B C14B S1B O11B 162.5(13) . . . . ?
C15B C14B S1B O13B 99.9(13) . . . . ?
C13B C14B S1B O13B -79.6(13) . . . . ?
C11B C12B C1B C26B 96(3) . . . . ?
C13B C12B C1B C26B -87(3) . . . . ?
O2B C21B C22B C23B 179.9(16) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
O2B C21B C22B C2B 10(3) . . . . ?
C26B C21B C22B C2B -170(3) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C2B C22B C23B C24B 170(2) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C22B C23B C24B S2B 179.6(4) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
S2B C24B C25B C26B -179.6(4) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C25B C26B C1B 177(2) . . . . ?
O2B C21B C26B C25B -179.9(16) . . . . ?
C22B C21B C26B C25B 0.1 . . . . ?
O2B C21B C26B C1B 3(2) . . . . ?
C22B C21B C26B C1B -177(2) . . . . ?
C12B C1B C26B C25B 96(3) . . . . ?
C12B C1B C26B C21B -87(3) . . . . ?
C25B C24B S2B O23B -107.7(18) . . . . ?
C23B C24B S2B O23B 72.7(18) . . . . ?
C25B C24B S2B O22B 15.0(18) . . . . ?
C23B C24B S2B O22B -164.6(18) . . . . ?
C25B C24B S2B O21B 133.0(18) . . . . ?
C23B C24B S2B O21B -46.6(18) . . . . ?
C21B C22B C2B C36B 67(4) . . . . ?
C23B C22B C2B C36B -103(3) . . . . ?
O3B C31B C32B C33B 179.9(17) . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
O3B C31B C32B C3B 10(2) . . . . ?
C36B C31B C32B C3B -170(2) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C3B C32B C33B C34B 169(3) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B S3B 180.0(4) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
S3B C34B C35B C36B -180.0(4) . . . . ?
O3B C31B C36B C35B 180.00(10) . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
O3B C31B C36B C2B -1(3) . . . . ?
C32B C31B C36B C2B 178(3) . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C34B C35B C36B C2B -179(2) . . . . ?
C22B C2B C36B C31B -101(3) . . . . ?
C22B C2B C36B C35B 77(3) . . . . ?
C33B C34B S3B O33B -87.2(19) . . . . ?
C35B C34B S3B O33B 92.8(19) . . . . ?
C33B C34B S3B O31B 150.8(19) . . . . ?
C35B C34B S3B O31B -29.2(19) . . . . ?
C33B C34B S3B O32B 33.2(19) . . . . ?
C35B C34B S3B O32B -146.8(19) . . . . ?
C33B C32B C3B C46B -67(3) . . . . ?
C31B C32B C3B C46B 103(2) . . . . ?
O4B C41B C42B C43B -148.4(16) . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
O4B C41B C42B C4B 37(2) . . . . ?
C46B C41B C42B C4B -175(2) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C4B C42B C43B C44B 175(2) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C42B C43B C44B S4B -179.6(4) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
S4B C44B C45B C46B 179.6(4) . . . . ?
O4B C41B C46B C45B 148.4(16) . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
O4B C41B C46B C3B -6(2) . . . . ?
C42B C41B C46B C3B -154.1(16) . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C44B C45B C46B C3B 154.1(16) . . . . ?
C32B C3B C46B C41B -96(2) . . . . ?
C32B C3B C46B C45B 109(2) . . . . ?
C43B C44B S4B O43B 79.4(15) . . . . ?
C45B C44B S4B O43B -100.2(15) . . . . ?
C43B C44B S4B O42B -161.1(15) . . . . ?
C45B C44B S4B O42B 19.3(15) . . . . ?
C43B C44B S4B O41B -42.5(14) . . . . ?
C45B C44B S4B O41B 137.8(14) . . . . ?
C15B C16B C4B C42B 86(3) . . . . ?
C11B C16B C4B C42B -87(3) . . . . ?
C41B C42B C4B C16B 71(3) . . . . ?
C43B C42B C4B C16B -103(2) . . . . ?
C121 P11 C101 C171 -45(2) . . . . ?
C111 P11 C101 C171 -164.8(10) . . . . ?
C131 P11 C101 C171 74.1(15) . . . . ?
C161 P12 C102 C174 61.3(19) . . . . ?
C151 P12 C102 C174 -67(3) . . . . ?
C141 P12 C102 C174 174.5(13) . . . . ?
C121 P11 C111 C116 -80.9(11) . . . . ?
C101 P11 C111 C116 38.5(14) . . . . ?
C131 P11 C111 C116 166.5(19) . . . . ?
C121 P11 C111 C112 99.0(11) . . . . ?
C101 P11 C111 C112 -141.5(14) . . . . ?
C131 P11 C111 C112 -13.5(19) . . . . ?
C116 C111 C112 C113 -0.1 . . . . ?
P11 C111 C112 C113 179.96(8) . . . . ?
C111 C112 C113 C114 0.1 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
P11 C111 C116 C115 -179.9(16) . . . . ?
C101 P11 C121 C122 -104.8(16) . . . . ?
C111 P11 C121 C122 15.0(15) . . . . ?
C131 P11 C121 C122 128.2(15) . . . . ?
C101 P11 C121 C126 75.2(16) . . . . ?
C111 P11 C121 C126 -165.0(15) . . . . ?
C131 P11 C121 C126 -51.8(15) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
P11 C121 C122 C123 -179.99(8) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
P11 C121 C126 C125 -179.99(8) . . . . ?
C121 P11 C131 C132 146.8(17) . . . . ?
C101 P11 C131 C132 25.3(16) . . . . ?
C111 P11 C131 C132 -97.7(13) . . . . ?
C121 P11 C131 C136 -33.2(17) . . . . ?
C101 P11 C131 C136 -154.7(15) . . . . ?
C111 P11 C131 C136 82.3(13) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
P11 C131 C132 C133 179.99(7) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
P11 C131 C136 C135 179.9(16) . . . . ?
C161 P12 C141 C142 102.5(16) . . . . ?
C151 P12 C141 C142 -127(2) . . . . ?
C102 P12 C141 C142 -16(2) . . . . ?
C161 P12 C141 C146 -77.5(16) . . . . ?
C151 P12 C141 C146 53(2) . . . . ?
C102 P12 C141 C146 164(2) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
P12 C141 C142 C143 -179.99(9) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C145 -0.1 . . . . ?
C143 C144 C145 C146 0.1 . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
P12 C141 C146 C145 179.9(15) . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C161 P12 C151 C152 149.5(18) . . . . ?
C141 P12 C151 C152 28(2) . . . . ?
C102 P12 C151 C152 -86.8(19) . . . . ?
C161 P12 C151 C156 -30.5(18) . . . . ?
C141 P12 C151 C156 -152(2) . . . . ?
C102 P12 C151 C156 93.2(19) . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
P12 C151 C152 C153 179.99(8) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
P12 C151 C156 C155 179.9(16) . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C151 P12 C161 C162 150.0(19) . . . . ?
C141 P12 C161 C162 -84(2) . . . . ?
C102 P12 C161 C162 31.8(17) . . . . ?
C151 P12 C161 C166 -30.0(19) . . . . ?
C141 P12 C161 C166 96(2) . . . . ?
C102 P12 C161 C166 -148.2(17) . . . . ?
C166 C161 C162 C163 0.0 . . . . ?
P12 C161 C162 C163 -179.99(8) . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C164 C165 C166 C161 0.0 . . . . ?
C162 C161 C166 C165 0.0 . . . . ?
P12 C161 C166 C165 179.9(16) . . . . ?
P11 C101 C171 C176 -75.1(18) . . . . ?
P11 C101 C171 C172 106.8(18) . . . . ?
C176 C171 C172 C173 0.0 . . . . ?
C101 C171 C172 C173 178.1(9) . . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C172 C173 C174 C175 0.0 . . . . ?
C172 C173 C174 C102 175(3) . . . . ?
P12 C102 C174 C173 78(3) . . . . ?
P12 C102 C174 C175 -107(2) . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
C102 C174 C175 C176 -175(3) . . . . ?
C174 C175 C176 C171 0.0 . . . . ?
C172 C171 C176 C175 0.0 . . . . ?
C101 C171 C176 C175 -178.1(9) . . . . ?
C211 P21 C201 C271 168.8(10) . . . . ?
C231 P21 C201 C271 47.1(16) . . . . ?
C221 P21 C201 C271 -75.3(16) . . . . ?
C251 P22 C202 C274 -63.5(16) . . . . ?
C241 P22 C202 C274 178.5(14) . . . . ?
C261 P22 C202 C274 53(2) . . . . ?
C231 P21 C211 C212 74.1(10) . . . . ?
C221 P21 C211 C212 -154.0(15) . . . . ?
C201 P21 C211 C212 -44.3(13) . . . . ?
C231 P21 C211 C216 -105.9(10) . . . . ?
C221 P21 C211 C216 26.0(15) . . . . ?
C201 P21 C211 C216 135.7(13) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
P21 C211 C212 C213 -179.9(17) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
P21 C211 C216 C215 179.9(16) . . . . ?
C211 P21 C221 C226 -124.2(13) . . . . ?
C231 P21 C221 C226 5.6(15) . . . . ?
C201 P21 C221 C226 121.1(13) . . . . ?
C211 P21 C221 C222 55.8(13) . . . . ?
C231 P21 C221 C222 -174.4(15) . . . . ?
C201 P21 C221 C222 -58.9(13) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
P21 C221 C222 C223 179.97(8) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
P21 C221 C226 C225 -179.98(8) . . . . ?
C211 P21 C231 C232 178.7(15) . . . . ?
C221 P21 C231 C232 50.0(12) . . . . ?
C201 P21 C231 C232 -62.1(14) . . . . ?
C211 P21 C231 C236 -1.3(15) . . . . ?
C221 P21 C231 C236 -130.0(12) . . . . ?
C201 P21 C231 C236 117.9(14) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
P21 C231 C232 C233 -179.98(8) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
P21 C231 C236 C235 179.9(19) . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C202 P22 C241 C246 132.1(17) . . . . ?
C251 P22 C241 C246 13.6(19) . . . . ?
C261 P22 C241 C246 -101.6(13) . . . . ?
C202 P22 C241 C242 -47.9(17) . . . . ?
C251 P22 C241 C242 -166.4(19) . . . . ?
C261 P22 C241 C242 78.4(13) . . . . ?
C246 C241 C242 C243 0.0 . . . . ?
P22 C241 C242 C243 179.9(15) . . . . ?
C241 C242 C243 C244 0.0 . . . . ?
C242 C243 C244 C245 0.0 . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C242 C241 C246 C245 0.0 . . . . ?
P22 C241 C246 C245 -179.99(8) . . . . ?
C244 C245 C246 C241 0.0 . . . . ?
C202 P22 C251 C252 -25.9(15) . . . . ?
C241 P22 C251 C252 94.8(13) . . . . ?
C261 P22 C251 C252 -146.1(17) . . . . ?
C202 P22 C251 C256 154.1(15) . . . . ?
C241 P22 C251 C256 -85.2(13) . . . . ?
C261 P22 C251 C256 33.9(16) . . . . ?
C256 C251 C252 C253 0.0 . . . . ?
P22 C251 C252 C253 179.98(8) . . . . ?
C251 C252 C253 C254 0.0 . . . . ?
C252 C253 C254 C255 0.0 . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C254 C255 C256 C251 0.0 . . . . ?
C252 C251 C256 C255 0.0 . . . . ?
P22 C251 C256 C255 -179.98(8) . . . . ?
C202 P22 C261 C262 -67.0(16) . . . . ?
C251 P22 C261 C262 50.6(14) . . . . ?
C241 P22 C261 C262 166.9(19) . . . . ?
C202 P22 C261 C266 113.0(16) . . . . ?
C251 P22 C261 C266 -129.4(14) . . . . ?
C241 P22 C261 C266 -13.1(19) . . . . ?
C266 C261 C262 C263 0.0 . . . . ?
P22 C261 C262 C263 -179.9(19) . . . . ?
C261 C262 C263 C264 0.0 . . . . ?
C262 C263 C264 C265 0.0 . . . . ?
C263 C264 C265 C266 0.0 . . . . ?
C264 C265 C266 C261 0.0 . . . . ?
C262 C261 C266 C265 0.0 . . . . ?
P22 C261 C266 C265 179.9(16) . . . . ?
P21 C201 C271 C272 84.9(15) . . . . ?
P21 C201 C271 C276 -93.3(16) . . . . ?
C276 C271 C272 C273 0.0 . . . . ?
C201 C271 C272 C273 -178.2(8) . . . . ?
C271 C272 C273 C274 0.0 . . . . ?
C272 C273 C274 C275 0.0 . . . . ?
C272 C273 C274 C202 -175(2) . . . . ?
P22 C202 C274 C273 -95(2) . . . . ?
P22 C202 C274 C275 90(2) . . . . ?
C273 C274 C275 C276 0.0 . . . . ?
C202 C274 C275 C276 175(2) . . . . ?
C274 C275 C276 C271 0.0 . . . . ?
C272 C271 C276 C275 0.0 . . . . ?
C201 C271 C276 C275 178.2(8) . . . . ?
C331 P31 C301 C371 66.8(11) . . . . ?
C311 P31 C301 C371 -170.2(7) . . . . ?
C321 P31 C301 C371 -51.9(13) . . . . ?
C361 P32 C302 C374 71.8(11) . . . . ?
C351 P32 C302 C374 -50.7(14) . . . . ?
C341 P32 C302 C374 -173.2(8) . . . . ?
C331 P31 C311 C312 147.4(13) . . . . ?
C321 P31 C311 C312 -98.8(10) . . . . ?
C301 P31 C311 C312 22.5(12) . . . . ?
C331 P31 C311 C316 -32.6(13) . . . . ?
C321 P31 C311 C316 81.2(10) . . . . ?
C301 P31 C311 C316 -157.5(12) . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
P31 C311 C312 C313 179.98(8) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?
P31 C311 C316 C315 -179.9(17) . . . . ?
C331 P31 C321 C326 -51.9(9) . . . . ?
C311 P31 C321 C326 -168.7(13) . . . . ?
C301 P31 C321 C326 71.4(11) . . . . ?
C331 P31 C321 C322 128.1(9) . . . . ?
C311 P31 C321 C322 11.3(13) . . . . ?
C301 P31 C321 C322 -108.6(11) . . . . ?
C326 C321 C322 C323 0.0 . . . . ?
P31 C321 C322 C323 -179.9(16) . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 0.0 . . . . ?
C322 C321 C326 C325 0.0 . . . . ?
P31 C321 C326 C325 179.98(8) . . . . ?
C311 P31 C331 C336 95.2(10) . . . . ?
C321 P31 C331 C336 -19.6(10) . . . . ?
C301 P31 C331 C336 -142.0(10) . . . . ?
C311 P31 C331 C332 -84.8(10) . . . . ?
C321 P31 C331 C332 160.4(10) . . . . ?
C301 P31 C331 C332 38.0(10) . . . . ?
C336 C331 C332 C333 0.0 . . . . ?
P31 C331 C332 C333 179.9(15) . . . . ?
C331 C332 C333 C334 0.0 . . . . ?
C332 C333 C334 C335 0.0 . . . . ?
C333 C334 C335 C336 0.0 . . . . ?
C332 C331 C336 C335 0.0 . . . . ?
P31 C331 C336 C335 179.99(8) . . . . ?
C334 C335 C336 C331 0.0 . . . . ?
C361 P32 C341 C346 -71.7(14) . . . . ?
C351 P32 C341 C346 46.5(14) . . . . ?
C302 P32 C341 C346 166.4(14) . . . . ?
C361 P32 C341 C342 108.3(14) . . . . ?
C351 P32 C341 C342 -133.5(14) . . . . ?
C302 P32 C341 C342 -13.6(14) . . . . ?
C346 C341 C342 C343 0.1 . . . . ?
P32 C341 C342 C343 -179.97(8) . . . . ?
C341 C342 C343 C344 -0.1 . . . . ?
C342 C343 C344 C345 0.0 . . . . ?
C343 C344 C345 C346 0.0 . . . . ?
C342 C341 C346 C345 0.0 . . . . ?
P32 C341 C346 C345 179.98(8) . . . . ?
C344 C345 C346 C341 0.0 . . . . ?
C361 P32 C351 C352 161.5(11) . . . . ?
C341 P32 C351 C352 50.0(14) . . . . ?
C302 P32 C351 C352 -75.2(11) . . . . ?
C361 P32 C351 C356 -18.6(11) . . . . ?
C341 P32 C351 C356 -130.0(14) . . . . ?
C302 P32 C351 C356 104.8(11) . . . . ?
C356 C351 C352 C353 0.0 . . . . ?
P32 C351 C352 C353 179.9(16) . . . . ?
C351 C352 C353 C354 0.0 . . . . ?
C352 C353 C354 C355 0.0 . . . . ?
C353 C354 C355 C356 0.0 . . . . ?
C354 C355 C356 C351 0.0 . . . . ?
C352 C351 C356 C355 0.0 . . . . ?
P32 C351 C356 C355 -179.98(8) . . . . ?
C351 P32 C361 C362 140.8(9) . . . . ?
C341 P32 C361 C362 -101.7(15) . . . . ?
C302 P32 C361 C362 21.6(10) . . . . ?
C351 P32 C361 C366 -39.2(9) . . . . ?
C341 P32 C361 C366 78.3(15) . . . . ?
C302 P32 C361 C366 -158.4(10) . . . . ?
C366 C361 C362 C363 0.0 . . . . ?
P32 C361 C362 C363 179.99(8) . . . . ?
C361 C362 C363 C364 0.0 . . . . ?
C362 C363 C364 C365 0.0 . . . . ?
C363 C364 C365 C366 0.0 . . . . ?
C362 C361 C366 C365 0.0 . . . . ?
P32 C361 C366 C365 -179.99(8) . . . . ?
C364 C365 C366 C361 0.0 . . . . ?
P31 C301 C371 C376 -86.6(12) . . . . ?
P31 C301 C371 C372 94.6(12) . . . . ?
C376 C371 C372 C373 0.0 . . . . ?
C301 C371 C372 C373 178.7(5) . . . . ?
C371 C372 C373 C374 0.0 . . . . ?
C372 C373 C374 C375 0.0 . . . . ?
C372 C373 C374 C302 176.3(15) . . . . ?
P32 C302 C374 C373 -94.9(14) . . . . ?
P32 C302 C374 C375 81.4(15) . . . . ?
C373 C374 C375 C376 0.0 . . . . ?
C302 C374 C375 C376 -176.3(15) . . . . ?
C372 C371 C376 C375 0.0 . . . . ?
C301 C371 C376 C375 -178.7(5) . . . . ?
C374 C375 C376 C371 0.0 . . . . ?
C411 P41 C401 C471 163.0(9) . . . . ?
C431 P41 C401 C471 44.7(14) . . . . ?
C421 P41 C401 C471 -72.0(11) . . . . ?
C441 P42 C402 C474 175.0(9) . . . . ?
C461 P42 C402 C474 48.9(16) . . . . ?
C451 P42 C402 C474 -71.5(11) . . . . ?
C431 P41 C411 C416 -98.7(10) . . . . ?
C401 P41 C411 C416 139.2(12) . . . . ?
C421 P41 C411 C416 12.8(13) . . . . ?
C431 P41 C411 C412 81.3(10) . . . . ?
C401 P41 C411 C412 -40.8(12) . . . . ?
C421 P41 C411 C412 -167.2(13) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
P41 C411 C412 C413 179.9(16) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
P41 C411 C416 C415 179.9(16) . . . . ?
C411 P41 C421 C426 -96.3(9) . . . . ?
C431 P41 C421 C426 16.9(11) . . . . ?
C401 P41 C421 C426 138.8(10) . . . . ?
C411 P41 C421 C422 83.8(9) . . . . ?
C431 P41 C421 C422 -163.1(11) . . . . ?
C401 P41 C421 C422 -41.2(10) . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
P41 C421 C422 C423 179.9(16) . . . . ?
C421 C422 C423 C424 0.0 . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
P41 C421 C426 C425 179.9(16) . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C411 P41 C431 C432 174.3(13) . . . . ?
C401 P41 C431 C432 -64.6(12) . . . . ?
C421 P41 C431 C432 57.9(9) . . . . ?
C411 P41 C431 C436 -5.7(13) . . . . ?
C401 P41 C431 C436 115.3(12) . . . . ?
C421 P41 C431 C436 -122.2(9) . . . . ?
C436 C431 C432 C433 0.0 . . . . ?
P41 C431 C432 C433 -179.99(8) . . . . ?
C431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
C434 C435 C436 C431 0.0 . . . . ?
C432 C431 C436 C435 0.0 . . . . ?
P41 C431 C436 C435 179.98(8) . . . . ?
C402 P42 C441 C446 -158.9(16) . . . . ?
C461 P42 C441 C446 -33.9(16) . . . . ?
C451 P42 C441 C446 81.0(15) . . . . ?
C402 P42 C441 C442 21.1(16) . . . . ?
C461 P42 C441 C442 146.1(16) . . . . ?
C451 P42 C441 C442 -99.0(15) . . . . ?
C446 C441 C442 C443 0.0 . . . . ?
P42 C441 C442 C443 179.99(7) . . . . ?
C441 C442 C443 C444 0.0 . . . . ?
C442 C443 C444 C445 0.0 . . . . ?
C443 C444 C445 C446 0.0 . . . . ?
C444 C445 C446 C441 0.0 . . . . ?
C442 C441 C446 C445 0.0 . . . . ?
P42 C441 C446 C445 180.00(9) . . . . ?
C402 P42 C451 C452 -17.1(10) . . . . ?
C441 P42 C451 C452 108.1(16) . . . . ?
C461 P42 C451 C452 -136.6(9) . . . . ?
C402 P42 C451 C456 162.9(10) . . . . ?
C441 P42 C451 C456 -71.9(16) . . . . ?
C461 P42 C451 C456 43.4(9) . . . . ?
C456 C451 C452 C453 0.0 . . . . ?
P42 C451 C452 C453 179.9(16) . . . . ?
C451 C452 C453 C454 0.0 . . . . ?
C452 C453 C454 C455 0.0 . . . . ?
C453 C454 C455 C456 0.0 . . . . ?
C454 C455 C456 C451 0.0 . . . . ?
C452 C451 C456 C455 0.0 . . . . ?
P42 C451 C456 C455 179.9(16) . . . . ?
C402 P42 C461 C466 -107.7(12) . . . . ?
C441 P42 C461 C466 121.7(13) . . . . ?
C451 P42 C461 C466 13.8(11) . . . . ?
C402 P42 C461 C462 72.3(12) . . . . ?
C441 P42 C461 C462 -58.3(13) . . . . ?
C451 P42 C461 C462 -166.2(11) . . . . ?
C466 C461 C462 C463 0.0 . . . . ?
P42 C461 C462 C463 -179.99(7) . . . . ?
C461 C462 C463 C464 0.0 . . . . ?
C462 C463 C464 C465 0.0 . . . . ?
C463 C464 C465 C466 0.0 . . . . ?
C462 C461 C466 C465 0.0 . . . . ?
P42 C461 C466 C465 179.9(17) . . . . ?
C464 C465 C466 C461 0.0 . . . . ?
P41 C401 C471 C476 -96.2(12) . . . . ?
P41 C401 C471 C472 83.7(12) . . . . ?
C476 C471 C472 C473 0.0 . . . . ?
C401 C471 C472 C473 -180.0(6) . . . . ?
C471 C472 C473 C474 0.0 . . . . ?
C472 C473 C474 C475 0.0 . . . . ?
C472 C473 C474 C402 -179.9(16) . . . . ?
P42 C402 C474 C473 -77.2(17) . . . . ?
P42 C402 C474 C475 102.9(14) . . . . ?
C473 C474 C475 C476 0.0 . . . . ?
C402 C474 C475 C476 179.9(16) . . . . ?
C472 C471 C476 C475 0.0 . . . . ?
C401 C471 C476 C475 180.0(6) . . . . ?
C474 C475 C476 C471 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O2A 0.84 1.75 2.59(3) 173.1 . yes
O2A H2A O3A 0.84 2.16 2.92(3) 149.8 . yes
O2A H2A O4A 0.84 2.65 3.27(2) 131.1 . yes
O3A H3A O4A 0.84 1.95 2.78(3) 169.3 . yes
O4A H4A O1A 0.84 1.76 2.56(3) 160.6 . yes
O1B H1B O2B 0.84 1.61 2.45(3) 176.5 . yes
O2B H2B O3B 0.84 2.15 2.94(3) 157.0 . yes
O3B H3B O4B 0.84 2.03 2.85(3) 165.2 . yes
O4B H4B O1B 0.84 1.89 2.73(3) 170.6 . yes
C101 H10B O31A 0.99 2.65 3.31(3) 124.4 . yes
C102 H10D O32B 0.99 2.34 3.23(4) 147.9 1_455 yes
C201 H20A O12B 0.99 2.52 3.16(3) 122.1 . yes
C202 H20D O21B 0.99 2.20 3.16(4) 164.8 1_455 yes
C301 H30A O33A 0.99 2.26 3.23(3) 165.3 1_554 yes
C301 H30B O13B 0.99 2.36 3.35(3) 173.5 2_655 yes
C302 H30C O13A 0.99 2.22 3.16(3) 158.4 2_656 yes
C302 H30D O42B 0.99 2.40 3.35(3) 159.8 . yes
C401 H40B O13A 0.99 2.49 3.47(3) 172.2 2_657 yes
C402 H40C O13B 0.99 2.27 3.22(3) 159.9 2_656 yes
C402 H40D O33A 0.99 2.32 3.29(3) 166.9 . yes

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.102



