# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_140512a
_database_code_depnum_ccdc_archive 'CCDC 1038270'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

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


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C28 H20 O16 S4), 2(C28 H34 Gd O23 S4),  3(C30 H32 N4 O2), 4(C24 H20 P), 30(H2 O)'
_chemical_formula_sum            'C298 H344 Gd2 N12 O114 P4 S16'
_chemical_formula_weight         6869.17

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                   14.4612(3)
_cell_length_b                   22.9608(5)
_cell_length_c                   26.3393(7)
_cell_angle_alpha                75.410(2)
_cell_angle_beta                 77.110(2)
_cell_angle_gamma                87.870(2)
_cell_volume                     8248.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    23457
_cell_measurement_theta_min      3.122
_cell_measurement_theta_max      66.974
_diffrn_orient_matrix_UB_11      -0.0288020
_diffrn_orient_matrix_UB_12      0.0402239
_diffrn_orient_matrix_UB_13      0.0395360
_diffrn_orient_matrix_UB_21      -0.0496799
_diffrn_orient_matrix_UB_22      0.0427420
_diffrn_orient_matrix_UB_23      -0.0403845
_diffrn_orient_matrix_UB_31      -0.0930066
_diffrn_orient_matrix_UB_32      -0.0369311
_diffrn_orient_matrix_UB_33      0.0254225

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             3572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.471
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            90226
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         67.367
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             29381
_reflns_number_gt                23373
_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.

Some major structure components have partial site occupation parameters.
They were refined isotropically. A number of constraints and restraints
were employed during refinement to keep chemical integrity of the compound.
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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.1200P)²+17.5000P] 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         29381
_refine_ls_number_parameters     1973
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2328
_refine_ls_wR_factor_gt          0.2198
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.045
_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
Gd1 Gd 0.19641(2) 0.45336(2) 0.54070(2) 0.05106(12) Uani 1 1 d . . . . .
O01W O 0.2764(3) 0.40211(18) 0.47319(19) 0.0592(10) Uani 1 1 d . . . . .
O02W O 0.0868(3) 0.3809(2) 0.5341(2) 0.0782(14) Uani 1 1 d . . . . .
O03W O 0.1436(4) 0.4535(2) 0.6328(2) 0.0817(15) Uani 1 1 d . . . . .
O04W O 0.3612(3) 0.47144(19) 0.52855(19) 0.0594(10) Uani 1 1 d . . . . .
O05W O 0.1969(4) 0.5174(2) 0.4547(2) 0.0796(14) Uani 1 1 d . . . . .
O06W O 0.0275(6) 0.4868(4) 0.5626(4) 0.0522(14) Uiso 0.5 1 d . . P A 1
O06' O 0.0441(6) 0.5021(4) 0.5357(4) 0.0522(14) Uiso 0.5 1 d . . P A 2
O07W O 0.2177(3) 0.55442(18) 0.54937(17) 0.0569(10) Uani 1 1 d . . . . .
O08W O 0.1544(4) 0.3255(2) 0.4509(2) 0.0837(15) Uani 1 1 d . . . . .
O09W O 0.2346(5) 0.5012(3) 0.3544(3) 0.107(2) Uani 1 1 d . . . . .
O10W O 0.4648(3) 0.5707(2) 0.5202(2) 0.0650(11) Uani 1 1 d . . . . .
O11W O 0.2664(3) 0.5881(2) 0.63246(19) 0.0648(11) Uani 1 1 d . . . . .
O12W O -0.0706(5) 0.5742(3) 0.6015(3) 0.106(2) Uani 1 1 d . . . . .
O13W O 0.5745(3) 0.3158(2) 0.52990(18) 0.0614(10) Uani 1 1 d . . . . .
O14W O 0.0557(6) 0.5880(3) 0.2440(3) 0.120(2) Uani 1 1 d . U . . .
O15W O 0.5997(8) 0.5245(4) 0.2184(3) 0.147(3) Uani 1 1 d . U . . .
O16W O -0.2075(8) 0.5307(4) 0.2139(4) 0.163(4) Uani 1 1 d . U . . .
O17W O 0.4615(7) 0.5976(6) 0.2276(4) 0.170(4) Uani 1 1 d . U . . .
O18W O 0.3019(12) 0.6598(8) 0.2460(7) 0.164(5) Uiso 0.6667 1 d . . P . .
O19W O 0.9561(15) 0.7389(10) 0.1807(9) 0.204(8) Uiso 0.6667 1 d . . P . .
O20W O -0.1394(14) 0.6161(9) 0.2586(8) 0.151(6) Uiso 0.5 1 d . . P . .
O21W O 0.5197(16) 0.9821(11) -0.0793(9) 0.170(7) Uiso 0.5 1 d . . P . .
O22W O 0.1535(11) 0.6064(7) 0.3161(6) 0.119(4) Uiso 0.5 1 d . . P B 1
O23W O 0.1021(12) 0.3410(8) 0.6997(7) 0.128(5) Uiso 0.5 1 d . . P C 1
O24W O 0.0670(12) 0.5912(8) 0.3488(7) 0.129(5) Uiso 0.5 1 d . . P D 2
O25W O 0.0429(18) 0.2935(12) 0.6818(11) 0.189(9) Uiso 0.5 1 d . . P E 2
O26W O 0.9208(10) 0.9595(6) -0.0152(5) 0.135(4) Uiso 0.6667 1 d . . P F 2
P1 P 0.15131(10) 0.48968(7) 0.07761(5) 0.0486(3) Uani 1 1 d . . . . .
C111 C 0.2394(4) 0.4870(3) 0.1168(2) 0.0512(13) Uani 1 1 d . . . . .
C112 C 0.3099(5) 0.4451(3) 0.1133(3) 0.0650(16) Uani 1 1 d . . . . .
H112 H 0.3132 0.4199 0.0895 0.078 Uiso 1 1 calc R U . . .
C113 C 0.3757(5) 0.4404(4) 0.1449(3) 0.0724(19) Uani 1 1 d . . . . .
H113 H 0.4243 0.4115 0.1431 0.087 Uiso 1 1 calc R U . . .
C114 C 0.3710(5) 0.4771(4) 0.1788(3) 0.0720(19) Uani 1 1 d . . . . .
H114 H 0.4168 0.4737 0.2002 0.086 Uiso 1 1 calc R U . . .
C115 C 0.3019(5) 0.5184(4) 0.1823(3) 0.0707(18) Uani 1 1 d . . . . .
H115 H 0.2994 0.5435 0.2062 0.085 Uiso 1 1 calc R U . . .
C116 C 0.2340(4) 0.5242(3) 0.1508(2) 0.0575(14) Uani 1 1 d . . . . .
H116 H 0.1855 0.5531 0.1529 0.069 Uiso 1 1 calc R U . . .
C121 C 0.0840(4) 0.5577(3) 0.0730(3) 0.0586(15) Uani 1 1 d . . . . .
C122 C 0.0995(6) 0.6021(3) 0.0254(3) 0.0698(18) Uani 1 1 d . . . . .
H122 H 0.1470 0.5976 -0.0047 0.084 Uiso 1 1 calc R U . . .
C123 C 0.0449(7) 0.6536(4) 0.0219(4) 0.086(2) Uani 1 1 d . . . . .
H123 H 0.0548 0.6843 -0.0107 0.103 Uiso 1 1 calc R U . . .
C124 C -0.0218(7) 0.6597(4) 0.0647(4) 0.093(3) Uani 1 1 d . . . . .
H124 H -0.0577 0.6955 0.0620 0.111 Uiso 1 1 calc R U . . .
C125 C -0.0395(6) 0.6161(4) 0.1120(4) 0.086(2) Uani 1 1 d . . . . .
H125 H -0.0876 0.6213 0.1415 0.103 Uiso 1 1 calc R U . . .
C126 C 0.0143(5) 0.5636(4) 0.1163(3) 0.0721(18) Uani 1 1 d . . . . .
H126 H 0.0027 0.5326 0.1488 0.087 Uiso 1 1 calc R U . . .
C131 C 0.2122(4) 0.4873(3) 0.0112(2) 0.0522(13) Uani 1 1 d . . . . .
C132 C 0.2947(5) 0.5223(3) -0.0120(3) 0.0634(16) Uani 1 1 d . . . . .
H132 H 0.3198 0.5446 0.0080 0.076 Uiso 1 1 calc R U . . .
C133 C 0.3398(6) 0.5241(4) -0.0649(3) 0.079(2) Uani 1 1 d . . . . .
H133 H 0.3958 0.5480 -0.0813 0.094 Uiso 1 1 calc R U . . .
C134 C 0.3040(6) 0.4918(3) -0.0931(3) 0.074(2) Uani 1 1 d . . . . .
H134 H 0.3350 0.4938 -0.1293 0.089 Uiso 1 1 calc R U . . .
C135 C 0.2242(5) 0.4563(3) -0.0701(3) 0.0643(16) Uani 1 1 d . . . . .
H135 H 0.2009 0.4334 -0.0902 0.077 Uiso 1 1 calc R U . . .
C136 C 0.1774(5) 0.4537(3) -0.0178(2) 0.0562(14) Uani 1 1 d . . . . .
H136 H 0.1219 0.4292 -0.0017 0.067 Uiso 1 1 calc R U . . .
C141 C 0.0693(5) 0.4272(3) 0.1069(2) 0.0549(14) Uani 1 1 d . . . . .
C142 C 0.0945(6) 0.3768(3) 0.1418(3) 0.0710(18) Uani 1 1 d . . . . .
H142 H 0.1539 0.3755 0.1517 0.085 Uiso 1 1 calc R U . . .
C143 C 0.0312(7) 0.3277(4) 0.1624(3) 0.089(2) Uani 1 1 d . . . . .
H143 H 0.0479 0.2921 0.1858 0.107 Uiso 1 1 calc R U . . .
C144 C -0.0552(7) 0.3312(4) 0.1488(4) 0.097(3) Uani 1 1 d . . . . .
H144 H -0.0982 0.2978 0.1630 0.116 Uiso 1 1 calc R U . . .
C145 C -0.0809(6) 0.3820(4) 0.1150(3) 0.086(2) Uani 1 1 d . . . . .
H145 H -0.1416 0.3837 0.1065 0.104 Uiso 1 1 calc R U . . .
C146 C -0.0186(5) 0.4307(4) 0.0933(3) 0.0711(18) Uani 1 1 d . . . . .
H146 H -0.0355 0.4658 0.0695 0.085 Uiso 1 1 calc R U . . .
P2 P 0.69903(10) 0.19388(6) 0.29775(6) 0.0473(3) Uani 1 1 d . . . . .
C211 C 0.6642(4) 0.2635(3) 0.2587(2) 0.0519(13) Uani 1 1 d . . . . .
C212 C 0.5760(5) 0.2708(3) 0.2471(3) 0.0616(15) Uani 1 1 d . . . . .
H212 H 0.5337 0.2371 0.2567 0.074 Uiso 1 1 calc R U . . .
C213 C 0.5477(5) 0.3270(3) 0.2213(3) 0.0692(18) Uani 1 1 d . . . . .
H213 H 0.4868 0.3318 0.2131 0.083 Uiso 1 1 calc R U . . .
C214 C 0.6095(6) 0.3757(3) 0.2078(3) 0.0721(19) Uani 1 1 d . . . . .
H214 H 0.5908 0.4143 0.1905 0.087 Uiso 1 1 calc R U . . .
C215 C 0.6979(6) 0.3684(3) 0.2193(3) 0.0721(19) Uani 1 1 d . . . . .
H215 H 0.7399 0.4022 0.2093 0.087 Uiso 1 1 calc R U . . .
C216 C 0.7269(5) 0.3135(3) 0.2449(3) 0.0612(15) Uani 1 1 d . . . . .
H216 H 0.7878 0.3092 0.2532 0.073 Uiso 1 1 calc R U . . .
C221 C 0.6918(4) 0.2005(2) 0.3648(2) 0.0452(12) Uani 1 1 d . . . . .
C222 C 0.6779(4) 0.2558(3) 0.3779(2) 0.0455(12) Uani 1 1 d . . . . .
H222 H 0.6748 0.2915 0.3507 0.055 Uiso 1 1 calc R U . . .
C223 C 0.6686(4) 0.2586(3) 0.4308(2) 0.0488(12) Uani 1 1 d . . . . .
H223 H 0.6598 0.2963 0.4397 0.059 Uiso 1 1 calc R U . . .
C224 C 0.6719(4) 0.2072(3) 0.4703(2) 0.0524(14) Uani 1 1 d . . . . .
H224 H 0.6642 0.2093 0.5066 0.063 Uiso 1 1 calc R U . . .
C225 C 0.6864(4) 0.1522(3) 0.4577(2) 0.0527(13) Uani 1 1 d . . . . .
H225 H 0.6900 0.1168 0.4851 0.063 Uiso 1 1 calc R U . . .
C226 C 0.6954(4) 0.1484(3) 0.4058(2) 0.0529(13) Uani 1 1 d . . . . .
H226 H 0.7042 0.1104 0.3975 0.063 Uiso 1 1 calc R U . . .
C231 C 0.6200(4) 0.1335(3) 0.3024(2) 0.0513(13) Uani 1 1 d . . . . .
C232 C 0.5282(5) 0.1340(3) 0.3333(3) 0.0648(16) Uani 1 1 d . . . . .
H232 H 0.5098 0.1660 0.3500 0.078 Uiso 1 1 calc R U . . .
C233 C 0.4641(5) 0.0883(3) 0.3398(3) 0.0722(19) Uani 1 1 d . . . . .
H233 H 0.4017 0.0888 0.3608 0.087 Uiso 1 1 calc R U . . .
C234 C 0.4912(5) 0.0423(3) 0.3156(3) 0.0730(19) Uani 1 1 d . . . . .
H234 H 0.4471 0.0109 0.3197 0.088 Uiso 1 1 calc R U . . .
C235 C 0.5812(6) 0.0412(4) 0.2855(3) 0.078(2) Uani 1 1 d . . . . .
H235 H 0.5994 0.0087 0.2693 0.094 Uiso 1 1 calc R U . . .
C236 C 0.6461(5) 0.0871(3) 0.2784(3) 0.0638(16) Uani 1 1 d . . . . .
H236 H 0.7083 0.0864 0.2570 0.077 Uiso 1 1 calc R U . . .
C241 C 0.8191(4) 0.1797(3) 0.2668(2) 0.0540(14) Uani 1 1 d . . . . .
C242 C 0.8403(5) 0.1741(3) 0.2145(3) 0.0688(17) Uani 1 1 d . . . . .
H242 H 0.7912 0.1766 0.1953 0.083 Uiso 1 1 calc R U . . .
C243 C 0.9323(6) 0.1650(4) 0.1900(3) 0.078(2) Uani 1 1 d . . . . .
H243 H 0.9466 0.1602 0.1543 0.094 Uiso 1 1 calc R U . . .
C244 C 1.0027(6) 0.1628(4) 0.2171(4) 0.086(2) Uani 1 1 d . . . . .
H244 H 1.0663 0.1576 0.1996 0.103 Uiso 1 1 calc R U . . .
C245 C 0.9836(5) 0.1679(4) 0.2695(4) 0.085(2) Uani 1 1 d . . . . .
H245 H 1.0332 0.1657 0.2881 0.102 Uiso 1 1 calc R U . . .
C246 C 0.8907(5) 0.1762(3) 0.2943(3) 0.0673(17) Uani 1 1 d . . . . .
H246 H 0.8762 0.1795 0.3305 0.081 Uiso 1 1 calc R U . . .
O1 O 0.2344(3) 0.13865(19) 0.4859(2) 0.0624(11) Uani 1 1 d . . . . .
C10 C 0.4075(4) 0.2048(3) 0.4478(2) 0.0512(13) Uani 1 1 d . . . . .
H10A H 0.3996 0.1649 0.4412 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4725 0.2078 0.4533 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2487(4) 0.1787(2) 0.5138(3) 0.0497(13) Uani 1 1 d . . . . .
C12 C 0.1790(4) 0.1873(2) 0.5568(2) 0.0476(12) Uani 1 1 d . . . . .
C13 C 0.1959(4) 0.2280(2) 0.5849(2) 0.0486(12) Uani 1 1 d . . . . .
H13 H 0.1488 0.2342 0.6145 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2814(4) 0.2594(2) 0.5698(2) 0.0465(12) Uani 1 1 d . . . . .
C15 C 0.3506(4) 0.2509(2) 0.5268(2) 0.0465(12) Uani 1 1 d . . . . .
H15 H 0.4091 0.2727 0.5172 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3359(4) 0.2107(2) 0.4976(2) 0.0468(12) Uani 1 1 d . . . . .
S1 S 0.29989(10) 0.31144(6) 0.60647(6) 0.0502(3) Uani 1 1 d . . . . .
O11 O 0.2376(3) 0.36161(18) 0.59304(18) 0.0591(10) Uani 1 1 d . . . . .
O12 O 0.2702(4) 0.2814(2) 0.66274(18) 0.0692(12) Uani 1 1 d . . . . .
O13 O 0.3979(3) 0.3298(2) 0.5896(2) 0.0683(12) Uani 1 1 d . . . . .
O2 O 0.0640(3) 0.1529(2) 0.46615(19) 0.0611(10) Uani 1 1 d . . . . .
C20 C 0.0824(4) 0.1562(2) 0.5713(3) 0.0544(14) Uani 1 1 d . . . . .
H20A H 0.0893 0.1169 0.5618 0.065 Uiso 1 1 calc R U . . .
H20B H 0.0570 0.1484 0.6106 0.065 Uiso 1 1 calc R U . . .
C21 C 0.0078(4) 0.1906(3) 0.4898(3) 0.0523(14) Uani 1 1 d . . . . .
C22 C -0.0572(4) 0.2255(3) 0.4638(2) 0.0487(13) Uani 1 1 d . . . . .
C23 C -0.1115(4) 0.2661(3) 0.4884(3) 0.0512(13) Uani 1 1 d . . . . .
H23 H -0.1545 0.2909 0.4705 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1036(4) 0.2709(2) 0.5385(3) 0.0514(13) Uani 1 1 d . . . . .
C25 C -0.0422(4) 0.2347(2) 0.5655(3) 0.0516(13) Uani 1 1 d . . . . .
H25 H -0.0382 0.2378 0.6003 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0133(4) 0.1941(2) 0.5421(2) 0.0496(13) Uani 1 1 d . . . . .
S2 S -0.16818(10) 0.32530(7) 0.56778(7) 0.0580(4) Uani 1 1 d . . . . .
O21 O -0.1045(3) 0.3763(2) 0.5575(3) 0.0837(16) Uani 1 1 d . . . . .
O22 O -0.2455(3) 0.3432(2) 0.54055(19) 0.0619(10) Uani 1 1 d . . . . .
O23 O -0.1989(4) 0.2988(3) 0.6248(2) 0.0845(15) Uani 1 1 d . . . . .
O3 O 0.1271(3) 0.19980(18) 0.36808(19) 0.0577(10) Uani 1 1 d . . . . .
C30 C -0.0669(4) 0.2199(3) 0.4094(2) 0.0527(13) Uani 1 1 d . . . . .
H30A H -0.1340 0.2260 0.4067 0.063 Uiso 1 1 calc R U . . .
H30B H -0.0498 0.1787 0.4059 0.063 Uiso 1 1 calc R U . . .
C31 C 0.0918(4) 0.2532(3) 0.3465(2) 0.0480(12) Uani 1 1 d . . . . .
C32 C 0.1510(4) 0.2965(3) 0.3054(2) 0.0492(13) Uani 1 1 d . . . . .
C33 C 0.1134(4) 0.3512(3) 0.2834(2) 0.0505(13) Uani 1 1 d . . . . .
H33 H 0.1528 0.3807 0.2561 0.061 Uiso 1 1 calc R U . . .
C34 C 0.0176(4) 0.3627(3) 0.3012(2) 0.0486(12) Uani 1 1 d . . . . .
C35 C -0.0400(4) 0.3196(3) 0.3406(2) 0.0512(13) Uani 1 1 d . . . . .
H35 H -0.1052 0.3276 0.3520 0.061 Uiso 1 1 calc R U . . .
C36 C -0.0045(4) 0.2652(3) 0.3636(2) 0.0501(13) Uani 1 1 d . . . . .
S3 S -0.03007(10) 0.43402(7) 0.27868(6) 0.0528(3) Uani 1 1 d . . . . .
O31 O -0.0425(4) 0.4607(2) 0.32428(19) 0.0700(12) Uani 1 1 d . . . . .
O32 O 0.0379(3) 0.4677(2) 0.23324(18) 0.0674(11) Uani 1 1 d . . . . .
O33 O -0.1209(3) 0.4242(2) 0.2677(2) 0.0718(12) Uani 1 1 d . . . . .
O4 O 0.3040(3) 0.18865(19) 0.3712(2) 0.0639(11) Uani 1 1 d . . . . .
C40 C 0.2555(4) 0.2839(3) 0.2864(2) 0.0509(13) Uani 1 1 d . . . . .
H40A H 0.2797 0.3108 0.2503 0.061 Uiso 1 1 calc R U . . .
H40B H 0.2615 0.2419 0.2828 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3375(4) 0.2447(3) 0.3648(2) 0.0496(13) Uani 1 1 d . . . . .
C42 C 0.3940(4) 0.2540(3) 0.3994(2) 0.0493(13) Uani 1 1 d . . . . .
C43 C 0.4323(4) 0.3105(3) 0.3911(3) 0.0519(13) Uani 1 1 d . . . . .
H43 H 0.4727 0.3170 0.4131 0.062 Uiso 1 1 calc R U . . .
C44 C 0.4124(4) 0.3577(3) 0.3512(2) 0.0495(13) Uani 1 1 d . . . . .
C45 C 0.3541(4) 0.3493(3) 0.3189(2) 0.0504(13) Uani 1 1 d . . . . .
H45 H 0.3389 0.3825 0.2925 0.060 Uiso 1 1 calc R U . . .
C46 C 0.3175(4) 0.2928(3) 0.3245(2) 0.0464(12) Uani 1 1 d . . . . .
S4 S 0.46365(11) 0.42904(7) 0.34397(6) 0.0555(3) Uani 1 1 d . . . . .
O41 O 0.4417(3) 0.44037(19) 0.39738(18) 0.0598(10) Uani 1 1 d . . . . .
O42 O 0.5643(3) 0.4252(3) 0.3250(2) 0.0809(15) Uani 1 1 d . . . . .
O43 O 0.4179(4) 0.4720(2) 0.3070(2) 0.0773(14) Uani 1 1 d . . . . .
O5 O 0.6484(7) 0.6479(5) -0.0304(5) 0.153(3) Uani 1 1 d . . . . .
C50 C 0.8074(9) 0.7266(7) -0.0545(5) 0.150(6) Uani 1 1 d . . . . .
H50A H 0.8723 0.7325 -0.0500 0.179 Uiso 1 1 calc R U . . .
H50B H 0.8097 0.6940 -0.0732 0.179 Uiso 1 1 calc R U . . .
C51 C 0.6641(10) 0.6691(5) 0.0099(6) 0.119(4) Uani 1 1 d . . . . .
C52 C 0.6035(8) 0.6517(4) 0.0636(6) 0.109(3) Uani 1 1 d . . . . .
C53 C 0.6230(8) 0.6739(5) 0.1018(5) 0.109(3) Uani 1 1 d . . . . .
H53 H 0.5825 0.6630 0.1366 0.131 Uiso 1 1 calc R U . . .
C54 C 0.6965(7) 0.7105(4) 0.0940(5) 0.117(4) Uani 1 1 d D . . . .
C55 C 0.7544(7) 0.7274(4) 0.0427(5) 0.104(3) Uani 1 1 d . . . . .
H55 H 0.8060 0.7546 0.0365 0.124 Uiso 1 1 calc R U . . .
C56 C 0.7404(8) 0.7067(5) 0.0015(5) 0.110(4) Uani 1 1 d . . . . .
S5 S 0.7184(3) 0.7364(2) 0.1490(2) 0.1693(18) Uani 1 1 d D . . . .
O51 O 0.6312(9) 0.7589(7) 0.1739(6) 0.193(4) Uiso 0.6667 1 d D . P G 1
O52 O 0.7449(12) 0.6799(6) 0.1856(5) 0.193(4) Uiso 0.6667 1 d D . P G 1
O53 O 0.7987(9) 0.7769(7) 0.1274(6) 0.193(4) Uiso 0.6667 1 d D . P G 1
O54 O 0.8168(10) 0.7263(13) 0.1490(9) 0.193(4) Uiso 0.3333 1 d D . P G 2
O55 O 0.696(2) 0.8012(6) 0.1344(9) 0.193(4) Uiso 0.3333 1 d D . P G 2
O56 O 0.6515(16) 0.7038(11) 0.1959(5) 0.193(4) Uiso 0.3333 1 d D . P G 2
O6 O 0.4729(10) 0.6338(5) -0.0335(5) 0.179(5) Uani 1 1 d . . . . .
C60 C 0.5202(10) 0.6108(5) 0.0709(7) 0.143(5) Uani 1 1 d . . . . .
H60A H 0.5049 0.5864 0.1086 0.172 Uiso 1 1 calc R U . . .
H60B H 0.5385 0.5828 0.0475 0.172 Uiso 1 1 calc R U . . .
C61 C 0.4173(11) 0.6517(6) 0.0058(8) 0.133(4) Uani 1 1 d . U . . .
C62 C 0.3386(13) 0.6847(7) -0.0112(7) 0.146(5) Uani 1 1 d . U . . .
C63 C 0.2776(11) 0.7038(6) 0.0255(7) 0.135(4) Uani 1 1 d . U . . .
H63 H 0.2234 0.7251 0.0167 0.162 Uiso 1 1 calc R U . . .
C64 C 0.2916(10) 0.6934(6) 0.0742(7) 0.130(4) Uani 1 1 d . U . . .
C65 C 0.3671(9) 0.6648(5) 0.0926(6) 0.121(4) Uani 1 1 d . U . . .
H65 H 0.3735 0.6602 0.1285 0.145 Uiso 1 1 calc R U . . .
C66 C 0.4295(11) 0.6443(5) 0.0578(6) 0.121(4) Uani 1 1 d . U . . .
S6 S 0.2030(3) 0.71603(18) 0.1262(3) 0.1738(18) Uani 1 1 d . U . . .
O61 O 0.2442(12) 0.7365(8) 0.1599(9) 0.257(7) Uani 1 1 d . U . . .
O62 O 0.1533(14) 0.7606(10) 0.0947(9) 0.302(10) Uani 1 1 d . U . . .
O63 O 0.1351(11) 0.6724(7) 0.1490(6) 0.220(6) Uani 1 1 d . U . . .
O7 O 0.5186(10) 0.7116(6) -0.1287(5) 0.184(5) Uani 1 1 d . . . . .
C70 C 0.3264(14) 0.6985(7) -0.0666(8) 0.196(9) Uani 1 1 d . . . . .
H70A H 0.2576 0.6996 -0.0658 0.236 Uiso 1 1 calc R U . . .
H70B H 0.3529 0.6651 -0.0826 0.236 Uiso 1 1 calc R U . . .
C71 C 0.4696(16) 0.7607(7) -0.1310(7) 0.141(6) Uani 1 1 d . . . . .
C72 C 0.5066(10) 0.8153(8) -0.1586(4) 0.121(4) Uani 1 1 d . . . . .
C73 C 0.4576(9) 0.8688(6) -0.1595(4) 0.113(4) Uani 1 1 d . . . . .
H73 H 0.4875 0.9064 -0.1792 0.135 Uiso 1 1 calc R U . . .
C74 C 0.3616(8) 0.8658(5) -0.1303(4) 0.102(3) Uani 1 1 d . . . . .
C75 C 0.3223(10) 0.8090(7) -0.1034(5) 0.125(4) Uani 1 1 d . . . . .
H75 H 0.2579 0.8057 -0.0843 0.150 Uiso 1 1 calc R U . . .
C76 C 0.3728(16) 0.7581(7) -0.1037(8) 0.148(6) Uani 1 1 d . . . . .
S7 S 0.2992(2) 0.93168(18) -0.12816(11) 0.1218(10) Uani 1 1 d . . . . .
O71 O 0.2643(9) 0.9266(6) -0.0724(4) 0.192(5) Uani 1 1 d . . . . .
O72 O 0.3573(8) 0.9819(4) -0.1543(5) 0.178(5) Uani 1 1 d . . . . .
O73 O 0.2208(7) 0.9290(5) -0.1522(4) 0.153(3) Uani 1 1 d . . . . .
O8 O 0.6931(6) 0.7273(6) -0.1278(4) 0.165(4) Uani 1 1 d . . . . .
C80 C 0.6095(11) 0.8223(8) -0.1893(5) 0.157(6) Uani 1 1 d . . . . .
H80A H 0.6157 0.8581 -0.2202 0.189 Uiso 1 1 calc R U . . .
H80B H 0.6266 0.7867 -0.2040 0.189 Uiso 1 1 calc R U . . .
C81 C 0.7175(11) 0.7800(8) -0.1232(6) 0.131(4) Uani 1 1 d . U . . .
C82 C 0.7777(9) 0.7839(6) -0.0894(5) 0.119(3) Uani 1 1 d . U . . .
C83 C 0.8017(10) 0.8356(7) -0.0876(6) 0.133(4) Uani 1 1 d . U . . .
H83 H 0.8412 0.8401 -0.0644 0.159 Uiso 1 1 calc R U . . .
C84 C 0.7693(10) 0.8860(7) -0.1204(5) 0.146(5) Uani 1 1 d D U . . .
C85 C 0.7060(9) 0.8797(7) -0.1518(5) 0.126(4) Uani 1 1 d . U . . .
H85 H 0.6808 0.9148 -0.1716 0.151 Uiso 1 1 calc R U . . .
C86 C 0.6815(10) 0.8293(7) -0.1547(5) 0.128(4) Uani 1 1 d . U . . .
S8 S 0.8111(4) 0.9582(3) -0.1185(2) 0.208(2) Uani 1 1 d D U . . .
O81 O 0.8277(13) 0.9532(7) -0.0636(5) 0.205(4) Uiso 0.6667 1 d D . P H 1
O82 O 0.9008(10) 0.9736(7) -0.1606(6) 0.205(4) Uiso 0.6667 1 d D . P H 1
O83 O 0.7359(11) 1.0030(6) -0.1297(7) 0.205(4) Uiso 0.6667 1 d D . P H 1
O84 O 0.828(2) 0.9985(8) -0.1739(6) 0.205(4) Uiso 0.3333 1 d D . P H 2
O85 O 0.7362(15) 0.9825(9) -0.0805(11) 0.205(4) Uiso 0.3333 1 d D . P H 2
O86 O 0.9010(15) 0.9488(9) -0.0987(13) 0.205(4) Uiso 0.3333 1 d D . P H 2
C1A C 0.5327(11) 0.8219(7) -0.0318(4) 0.142(5) Uani 1 1 d . . . . .
H1AA H 0.5038 0.8433 -0.0614 0.213 Uiso 1 1 calc R U . . .
H1AB H 0.5982 0.8366 -0.0383 0.213 Uiso 1 1 calc R U . . .
H1AC H 0.5327 0.7787 -0.0296 0.213 Uiso 1 1 calc R U . . .
N1A N 0.4799(7) 0.8323(4) 0.0174(3) 0.108(3) Uani 1 1 d . . . . .
C2A C 0.4966(9) 0.8119(5) 0.0638(4) 0.108(3) Uani 1 1 d . . . . .
H2AA H 0.5496 0.7879 0.0706 0.130 Uiso 1 1 calc R U . . .
N2A N 0.4320(8) 0.8276(4) 0.1017(3) 0.107(3) Uani 1 1 d . . . . .
C3A C 0.3622(12) 0.8644(8) 0.0762(5) 0.153(6) Uani 1 1 d . . . . .
H3AA H 0.3065 0.8821 0.0922 0.183 Uiso 1 1 calc R U . . .
C4A C 0.3989(12) 0.8663(8) 0.0230(5) 0.155(6) Uani 1 1 d . . . . .
H4AA H 0.3723 0.8880 -0.0059 0.186 Uiso 1 1 calc R U . . .
C5A C 0.4295(11) 0.8074(5) 0.1582(4) 0.128(4) Uani 1 1 d . . . . .
H5AA H 0.4937 0.7950 0.1635 0.154 Uiso 1 1 calc R U . . .
H5AB H 0.3862 0.7720 0.1742 0.154 Uiso 1 1 calc R U . . .
C6A C 0.3956(10) 0.8577(4) 0.1867(4) 0.103(3) Uani 1 1 d . . . . .
C7A C 0.3057(10) 0.8593(6) 0.2165(5) 0.124(4) Uani 1 1 d . . . . .
H7AA H 0.2609 0.8288 0.2190 0.149 Uiso 1 1 calc R U . . .
C8A C 0.2780(9) 0.9038(5) 0.2431(5) 0.113(3) Uani 1 1 d . . . . .
H8AA H 0.2154 0.9042 0.2640 0.135 Uiso 1 1 calc R U . . .
C9A C 0.3435(7) 0.9473(5) 0.2385(4) 0.095(3) Uani 1 1 d . . . . .
C10A C 0.4350(9) 0.9433(6) 0.2120(5) 0.128(4) Uani 1 1 d . . . . .
H10C H 0.4814 0.9710 0.2131 0.154 Uiso 1 1 calc R U . . .
C11A C 0.4615(10) 0.9011(6) 0.1843(5) 0.127(4) Uani 1 1 d . . . . .
H11A H 0.5242 0.9012 0.1634 0.153 Uiso 1 1 calc R U . . .
O1A O 0.3232(5) 0.9951(4) 0.2621(3) 0.117(2) Uani 1 1 d . . . . .
C12A C 0.2280(8) 1.0095(6) 0.2821(5) 0.120(4) Uani 1 1 d . . . . .
H12A H 0.1850 0.9857 0.2703 0.144 Uiso 1 1 calc R U . . .
H12B H 0.2184 1.0526 0.2664 0.144 Uiso 1 1 calc R U . . .
C13A C 0.2018(6) 0.9973(4) 0.3423(3) 0.081(2) Uani 1 1 d . . . . .
C14A C 0.1676(7) 0.9414(4) 0.3741(4) 0.094(3) Uani 1 1 d . . . . .
H14A H 0.1609 0.9096 0.3579 0.113 Uiso 1 1 calc R U . . .
C15A C 0.1432(6) 0.9320(4) 0.4292(4) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.1215 0.8932 0.4509 0.105 Uiso 1 1 calc R U . . .
C15B C 0.2132(6) 1.0399(4) 0.3673(4) 0.083(2) Uani 1 1 d . . . . .
H15B H 0.2409 1.0774 0.3458 0.100 Uiso 1 1 calc R U . . .
C14B C 0.1879(6) 1.0329(4) 0.4207(4) 0.083(2) Uani 1 1 d . . . . .
H14B H 0.1963 1.0653 0.4357 0.099 Uiso 1 1 calc R U . . .
C13B C 0.1499(5) 0.9787(4) 0.4540(3) 0.076(2) Uani 1 1 d . . . . .
C12B C 0.1095(7) 0.9696(6) 0.5141(4) 0.109(3) Uani 1 1 d . . . . .
H12C H 0.0560 0.9970 0.5201 0.131 Uiso 1 1 calc R U . . .
H12D H 0.0853 0.9277 0.5301 0.131 Uiso 1 1 calc R U . . .
O1B O 0.1794(3) 0.9811(2) 0.5387(2) 0.0767(13) Uani 1 1 d . . . . .
C11B C 0.0389(7) 0.9838(5) 0.6717(4) 0.105(3) Uani 1 1 d . . . . .
H11B H -0.0242 0.9766 0.6924 0.126 Uiso 1 1 calc R U . . .
C10B C 0.0596(6) 0.9753(5) 0.6209(4) 0.096(3) Uani 1 1 d . . . . .
H10D H 0.0116 0.9616 0.6070 0.115 Uiso 1 1 calc R U . . .
C9B C 0.1507(5) 0.9866(3) 0.5899(3) 0.0707(19) Uani 1 1 d . . . . .
C8B C 0.2172(6) 1.0046(5) 0.6108(4) 0.094(3) Uani 1 1 d . . . . .
H8BA H 0.2805 1.0112 0.5902 0.112 Uiso 1 1 calc R U . . .
C7B C 0.1955(7) 1.0137(5) 0.6618(4) 0.098(3) Uani 1 1 d . . . . .
H7BA H 0.2437 1.0281 0.6751 0.118 Uiso 1 1 calc R U . . .
C6B C 0.1067(7) 1.0025(4) 0.6936(4) 0.093(3) Uani 1 1 d . . . . .
C5B C 0.0795(9) 1.0102(6) 0.7498(4) 0.117(4) Uani 1 1 d . . . . .
H5BA H 0.0096 1.0122 0.7606 0.140 Uiso 1 1 calc R U . . .
H5BB H 0.1004 0.9750 0.7747 0.140 Uiso 1 1 calc R U . . .
C4B C 0.1786(14) 1.1568(6) 0.7423(7) 0.245(11) Uani 1 1 d G U . . .
H4BA H 0.1871 1.1993 0.7320 0.294 Uiso 1 1 calc R U . . .
C3B C 0.1082(11) 1.1241(6) 0.7314(6) 0.230(10) Uani 1 1 d G U . . .
H3BA H 0.0608 1.1406 0.7125 0.276 Uiso 1 1 calc R U . . .
N2B N 0.1204(8) 1.0625(5) 0.7536(4) 0.134(3) Uani 1 1 d G U . . .
C2B C 0.1984(9) 1.0572(6) 0.7782(5) 0.161(5) Uani 1 1 d G U . . .
H2BA H 0.2225 1.0207 0.7963 0.194 Uiso 1 1 calc R U . . .
N1B N 0.2344(11) 1.1155(8) 0.7712(6) 0.227(7) Uani 1 1 d G U . . .
C1B C 0.322(2) 1.1184(13) 0.7948(11) 0.272(12) Uani 1 1 d . U . . .
H1BA H 0.3381 1.0776 0.8125 0.408 Uiso 1 1 calc R U . . .
H1BB H 0.3756 1.1367 0.7658 0.408 Uiso 1 1 calc R U . . .
H1BC H 0.3077 1.1428 0.8212 0.408 Uiso 1 1 calc R U . . .
C1C C 0.6361(6) 0.5611(4) 0.3346(3) 0.0751(19) Uani 1 1 d . . . . .
H1CA H 0.6160 0.5231 0.3613 0.113 Uiso 1 1 calc R U . . .
H1CB H 0.6592 0.5533 0.2990 0.113 Uiso 1 1 calc R U . . .
H1CC H 0.6871 0.5799 0.3444 0.113 Uiso 1 1 calc R U . . .
N1C N 0.5569(4) 0.6009(2) 0.3332(2) 0.0575(12) Uani 1 1 d . . . . .
C2C C 0.5591(5) 0.6557(3) 0.3018(3) 0.0631(16) Uani 1 1 d . . . . .
H2CA H 0.6124 0.6744 0.2752 0.076 Uiso 1 1 calc R U . . .
N2C N 0.4754(5) 0.6806(3) 0.3132(2) 0.0717(16) Uani 1 1 d . . . . .
C3C C 0.4174(6) 0.6403(3) 0.3549(3) 0.0720(18) Uani 1 1 d . . . . .
H3CA H 0.3540 0.6463 0.3721 0.086 Uiso 1 1 calc R U . . .
C4C C 0.4693(5) 0.5903(3) 0.3662(3) 0.0661(17) Uani 1 1 d . . . . .
H4CA H 0.4481 0.5541 0.3927 0.079 Uiso 1 1 calc R U . . .
C5C C 0.4504(8) 0.7422(3) 0.2873(4) 0.095(3) Uani 1 1 d . . . . .
H5CA H 0.3859 0.7416 0.2804 0.114 Uiso 1 1 calc R U . . .
H5CB H 0.4954 0.7568 0.2522 0.114 Uiso 1 1 calc R U . . .
C6C C 0.4537(6) 0.7846(3) 0.3224(3) 0.0723(19) Uani 1 1 d . . . . .
C7C C 0.5364(7) 0.8005(4) 0.3310(3) 0.082(2) Uani 1 1 d . . . . .
H7CA H 0.5934 0.7842 0.3148 0.098 Uiso 1 1 calc R U . . .
C8C C 0.5416(6) 0.8401(3) 0.3628(3) 0.0692(17) Uani 1 1 d . . . . .
H8CA H 0.6011 0.8503 0.3682 0.083 Uiso 1 1 calc R U . . .
C9C C 0.4598(5) 0.8639(3) 0.3861(2) 0.0562(14) Uani 1 1 d . . . . .
C10C C 0.3738(6) 0.8479(3) 0.3784(3) 0.0724(18) Uani 1 1 d . . . . .
H10E H 0.3166 0.8642 0.3945 0.087 Uiso 1 1 calc R U . . .
C11C C 0.3717(7) 0.8079(4) 0.3472(3) 0.079(2) Uani 1 1 d . . . . .
H11C H 0.3123 0.7963 0.3427 0.095 Uiso 1 1 calc R U . . .
O1C O 0.4541(3) 0.90243(19) 0.41886(18) 0.0618(10) Uani 1 1 d . . . . .
C12C C 0.5381(5) 0.9192(3) 0.4297(3) 0.0578(14) Uani 1 1 d . . . . .
H12E H 0.5815 0.9401 0.3957 0.069 Uiso 1 1 calc R U . . .
H12F H 0.5701 0.8828 0.4464 0.069 Uiso 1 1 calc R U . . .
C13C C 0.5168(4) 0.9598(2) 0.4669(2) 0.0497(13) Uani 1 1 d . . . . .
C14C C 0.4377(4) 0.9961(3) 0.4683(2) 0.0527(13) Uani 1 1 d . . . . .
H14C H 0.3944 0.9937 0.4466 0.063 Uiso 1 1 calc R U . . .
C15C C 0.4213(4) 1.0356(3) 0.5007(2) 0.0535(13) Uani 1 1 d . . . . .
H15C H 0.3669 1.0601 0.5009 0.064 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 O11 2.346(4) . ?
Gd1 O05W 2.369(5) . ?
Gd1 O04W 2.371(4) . ?
Gd1 O03W 2.376(5) . ?
Gd1 O02W 2.402(4) . ?
Gd1 O07W 2.425(4) . ?
Gd1 O01W 2.433(4) . ?
Gd1 O06' 2.449(8) . ?
Gd1 O06W 2.519(8) . ?
P1 C131 1.788(6) . ?
P1 C141 1.794(6) . ?
P1 C121 1.801(7) . ?
P1 C111 1.801(6) . ?
C111 C116 1.372(9) . ?
C111 C112 1.378(9) . ?
C112 C113 1.383(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.362(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.357(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.404(10) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.376(10) . ?
C121 C122 1.383(10) . ?
C122 C123 1.391(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.344(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.366(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.404(11) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.387(9) . ?
C131 C132 1.395(9) . ?
C132 C133 1.390(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.361(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.368(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.381(9) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.378(10) . ?
C141 C146 1.390(10) . ?
C142 C143 1.397(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.369(14) . ?
C143 H143 0.9500 . ?
C144 C145 1.371(14) . ?
C144 H144 0.9500 . ?
C145 C146 1.384(11) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
P2 C211 1.791(6) . ?
P2 C221 1.791(6) . ?
P2 C231 1.792(6) . ?
P2 C241 1.802(6) . ?
C211 C212 1.372(9) . ?
C211 C216 1.412(9) . ?
C212 C213 1.392(10) . ?
C212 H212 0.9500 . ?
C213 C214 1.381(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.372(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.371(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.394(8) . ?
C221 C226 1.403(8) . ?
C222 C223 1.388(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.370(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.367(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.373(9) . ?
C231 C232 1.395(9) . ?
C232 C233 1.378(10) . ?
C232 H232 0.9500 . ?
C233 C234 1.369(11) . ?
C233 H233 0.9500 . ?
C234 C235 1.368(11) . ?
C234 H234 0.9500 . ?
C235 C236 1.386(10) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.380(9) . ?
C241 C246 1.381(10) . ?
C242 C243 1.377(11) . ?
C242 H242 0.9500 . ?
C243 C244 1.361(13) . ?
C243 H243 0.9500 . ?
C244 C245 1.379(13) . ?
C244 H244 0.9500 . ?
C245 C246 1.387(10) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
O1 C11 1.360(7) . ?
C10 C16 1.511(8) . ?
C10 C42 1.519(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.388(9) . ?
C11 C16 1.408(8) . ?
C12 C13 1.389(8) . ?
C12 C20 1.519(8) . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(8) . ?
C14 S1 1.777(6) . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
S1 O13 1.434(5) . ?
S1 O12 1.442(5) . ?
S1 O11 1.457(4) . ?
O2 C21 1.338(7) . ?
C20 C26 1.513(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.396(8) . ?
C21 C26 1.419(9) . ?
C22 C23 1.388(9) . ?
C22 C30 1.508(9) . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(8) . ?
C24 S2 1.763(6) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9500 . ?
S2 O23 1.445(5) . ?
S2 O21 1.450(5) . ?
S2 O22 1.452(5) . ?
O3 C31 1.349(7) . ?
C30 C36 1.517(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.404(8) . ?
C31 C32 1.414(8) . ?
C32 C33 1.389(9) . ?
C32 C40 1.525(8) . ?
C33 C34 1.398(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(8) . ?
C34 S3 1.766(6) . ?
C35 C36 1.380(9) . ?
C35 H35 0.9500 . ?
S3 O32 1.436(5) . ?
S3 O33 1.444(5) . ?
S3 O31 1.455(5) . ?
O4 C41 1.348(7) . ?
C40 C46 1.541(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.398(9) . ?
C41 C42 1.411(8) . ?
C42 C43 1.376(8) . ?
C43 C44 1.380(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(8) . ?
C44 S4 1.771(6) . ?
C45 C46 1.378(8) . ?
C45 H45 0.9500 . ?
S4 O42 1.437(5) . ?
S4 O43 1.454(5) . ?
S4 O41 1.458(5) . ?
O5 C51 1.338(16) . ?
C50 C82 1.511(17) . ?
C50 C56 1.543(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.370(18) . ?
C51 C52 1.455(18) . ?
C52 C53 1.323(17) . ?
C52 C60 1.504(17) . ?
C53 C54 1.325(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(15) . ?
C54 S5 1.790(15) . ?
C55 C56 1.345(17) . ?
C55 H55 0.9500 . ?
S5 O51 1.429(11) . ?
S5 O54 1.433(11) . ?
S5 O53 1.435(11) . ?
S5 O56 1.442(11) . ?
S5 O55 1.482(11) . ?
S5 O52 1.501(11) . ?
O6 C61 1.305(18) . ?
C60 C66 1.556(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.39(2) . ?
C61 C62 1.44(2) . ?
C62 C63 1.31(2) . ?
C62 C70 1.46(2) . ?
C63 C64 1.304(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(17) . ?
C64 S6 1.820(16) . ?
C65 C66 1.301(18) . ?
C65 H65 0.9500 . ?
S6 O63 1.354(12) . ?
S6 O61 1.356(17) . ?
S6 O62 1.426(18) . ?
O7 C71 1.304(18) . ?
C70 C76 1.54(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.34(2) . ?
C71 C76 1.42(2) . ?
C72 C73 1.392(17) . ?
C72 C80 1.520(19) . ?
C73 C74 1.425(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(17) . ?
C74 S7 1.739(12) . ?
C75 C76 1.36(2) . ?
C75 H75 0.9500 . ?
S7 O72 1.387(11) . ?
S7 O71 1.420(10) . ?
S7 O73 1.426(10) . ?
O8 C81 1.315(18) . ?
C80 C86 1.57(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C86 1.386(19) . ?
C81 C82 1.40(2) . ?
C82 C83 1.264(18) . ?
C83 C84 1.392(18) . ?
C83 H83 0.9500 . ?
C84 C85 1.398(19) . ?
C84 S8 1.802(18) . ?
C85 C86 1.246(18) . ?
C85 H85 0.9500 . ?
S8 O84 1.489(12) . ?
S8 O82 1.493(11) . ?
S8 O83 1.494(11) . ?
S8 O81 1.496(11) . ?
S8 O86 1.496(12) . ?
S8 O85 1.497(12) . ?
C1A N1A 1.420(13) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
N1A C2A 1.269(12) . ?
N1A C4A 1.384(15) . ?
C2A N2A 1.320(14) . ?
C2A H2AA 0.9500 . ?
N2A C5A 1.435(13) . ?
N2A C3A 1.460(17) . ?
C3A C4A 1.373(17) . ?
C3A H3AA 0.9500 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.539(15) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.366(17) . ?
C6A C11A 1.384(16) . ?
C7A C8A 1.379(17) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.366(14) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.363(15) . ?
C9A O1A 1.384(12) . ?
C10A C11A 1.352(16) . ?
C10A H10C 0.9500 . ?
C11A H11A 0.9500 . ?
O1A C12A 1.418(13) . ?
C12A C13A 1.502(14) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C15B 1.341(12) . ?
C13A C14A 1.384(13) . ?
C14A C15A 1.379(14) . ?
C14A H14A 0.9500 . ?
C15A C13B 1.404(12) . ?
C15A H15A 0.9500 . ?
C15B C14B 1.342(12) . ?
C15B H15B 0.9500 . ?
C14B C13B 1.380(11) . ?
C14B H14B 0.9500 . ?
C13B C12B 1.524(13) . ?
C12B O1B 1.381(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O1B C9B 1.358(9) . ?
C11B C10B 1.366(14) . ?
C11B C6B 1.374(15) . ?
C11B H11B 0.9500 . ?
C10B C9B 1.381(11) . ?
C10B H10D 0.9500 . ?
C9B C8B 1.334(12) . ?
C8B C7B 1.378(13) . ?
C8B H8BA 0.9500 . ?
C7B C6B 1.361(13) . ?
C7B H7BA 0.9500 . ?
C6B C5B 1.497(14) . ?
C5B N2B 1.393(15) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C4B C3B 1.408(9) . ?
C4B N1B 1.408(9) . ?
C4B H4BA 0.9500 . ?
C3B N2B 1.408(9) . ?
C3B H3BA 0.9500 . ?
N2B C2B 1.408(9) . ?
C2B N1B 1.408(9) . ?
C2B H2BA 0.9500 . ?
N1B C1B 1.54(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C N1C 1.440(9) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
N1C C2C 1.316(9) . ?
N1C C4C 1.359(9) . ?
C2C N2C 1.325(10) . ?
C2C H2CA 0.9500 . ?
N2C C3C 1.379(10) . ?
N2C C5C 1.478(9) . ?
C3C C4C 1.352(11) . ?
C3C H3CA 0.9500 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.511(10) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C7C 1.344(12) . ?
C6C C11C 1.380(12) . ?
C7C C8C 1.399(11) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.367(10) . ?
C8C H8CA 0.9500 . ?
C9C O1C 1.372(7) . ?
C9C C10C 1.381(10) . ?
C10C C11C 1.383(10) . ?
C10C H10E 0.9500 . ?
C11C H11C 0.9500 . ?
O1C C12C 1.397(8) . ?
C12C C13C 1.494(9) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.390(8) . ?
C13C C15C 1.390(9) 2_676 ?
C14C C15C 1.374(9) . ?
C14C H14C 0.9500 . ?
C15C C13C 1.390(9) 2_676 ?
C15C H15C 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
O11 Gd1 O05W 149.16(17) . . ?
O11 Gd1 O04W 80.35(15) . . ?
O05W Gd1 O04W 90.81(18) . . ?
O11 Gd1 O03W 71.76(16) . . ?
O05W Gd1 O03W 139.08(17) . . ?
O04W Gd1 O03W 100.33(19) . . ?
O11 Gd1 O02W 75.50(17) . . ?
O05W Gd1 O02W 94.7(2) . . ?
O04W Gd1 O02W 141.33(16) . . ?
O03W Gd1 O02W 100.2(2) . . ?
O11 Gd1 O07W 128.64(14) . . ?
O05W Gd1 O07W 74.67(15) . . ?
O04W Gd1 O07W 72.08(14) . . ?
O03W Gd1 O07W 71.75(16) . . ?
O02W Gd1 O07W 146.02(16) . . ?
O11 Gd1 O01W 77.30(15) . . ?
O05W Gd1 O01W 71.86(16) . . ?
O04W Gd1 O01W 73.55(14) . . ?
O03W Gd1 O01W 149.05(16) . . ?
O02W Gd1 O01W 71.98(16) . . ?
O07W Gd1 O01W 130.90(14) . . ?
O11 Gd1 O06' 132.7(2) . . ?
O05W Gd1 O06' 67.3(3) . . ?
O04W Gd1 O06' 144.0(2) . . ?
O03W Gd1 O06' 81.6(3) . . ?
O02W Gd1 O06' 71.6(2) . . ?
O07W Gd1 O06' 74.6(2) . . ?
O01W Gd1 O06' 121.5(2) . . ?
O11 Gd1 O06W 118.1(2) . . ?
O05W Gd1 O06W 83.4(3) . . ?
O04W Gd1 O06W 150.1(2) . . ?
O03W Gd1 O06W 67.4(2) . . ?
O02W Gd1 O06W 68.5(2) . . ?
O07W Gd1 O06W 78.1(2) . . ?
O01W Gd1 O06W 130.9(2) . . ?
C131 P1 C141 110.5(3) . . ?
C131 P1 C121 108.2(3) . . ?
C141 P1 C121 107.7(3) . . ?
C131 P1 C111 107.5(3) . . ?
C141 P1 C111 110.4(3) . . ?
C121 P1 C111 112.4(3) . . ?
C116 C111 C112 121.2(6) . . ?
C116 C111 P1 120.5(5) . . ?
C112 C111 P1 118.2(5) . . ?
C111 C112 C113 119.2(7) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.1(7) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 120.9(7) . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C114 C115 C116 120.2(7) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 118.3(6) . . ?
C111 C116 H116 120.8 . . ?
C115 C116 H116 120.8 . . ?
C126 C121 C122 120.5(7) . . ?
C126 C121 P1 119.4(5) . . ?
C122 C121 P1 120.0(5) . . ?
C121 C122 C123 119.4(8) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
C124 C123 C122 119.9(8) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 121.9(8) . . ?
C123 C124 H124 119.0 . . ?
C125 C124 H124 119.0 . . ?
C124 C125 C126 119.2(8) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
C121 C126 C125 119.1(8) . . ?
C121 C126 H126 120.5 . . ?
C125 C126 H126 120.5 . . ?
C136 C131 C132 120.3(6) . . ?
C136 C131 P1 121.8(5) . . ?
C132 C131 P1 117.9(5) . . ?
C133 C132 C131 118.8(6) . . ?
C133 C132 H132 120.6 . . ?
C131 C132 H132 120.6 . . ?
C134 C133 C132 120.3(7) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C133 C134 C135 121.1(6) . . ?
C133 C134 H134 119.5 . . ?
C135 C134 H134 119.5 . . ?
C134 C135 C136 120.1(6) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C135 C136 C131 119.4(6) . . ?
C135 C136 H136 120.3 . . ?
C131 C136 H136 120.3 . . ?
C142 C141 C146 121.3(6) . . ?
C142 C141 P1 119.9(5) . . ?
C146 C141 P1 118.8(5) . . ?
C141 C142 C143 119.0(8) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C144 C143 C142 119.5(9) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
C143 C144 C145 121.3(7) . . ?
C143 C144 H144 119.3 . . ?
C145 C144 H144 119.3 . . ?
C144 C145 C146 120.1(8) . . ?
C144 C145 H145 119.9 . . ?
C146 C145 H145 119.9 . . ?
C145 C146 C141 118.7(7) . . ?
C145 C146 H146 120.7 . . ?
C141 C146 H146 120.7 . . ?
C211 P2 C221 108.8(3) . . ?
C211 P2 C231 111.0(3) . . ?
C221 P2 C231 107.1(3) . . ?
C211 P2 C241 108.0(3) . . ?
C221 P2 C241 110.6(3) . . ?
C231 P2 C241 111.4(3) . . ?
C212 C211 C216 119.8(6) . . ?
C212 C211 P2 122.1(5) . . ?
C216 C211 P2 117.7(5) . . ?
C211 C212 C213 120.7(6) . . ?
C211 C212 H212 119.7 . . ?
C213 C212 H212 119.7 . . ?
C214 C213 C212 119.1(7) . . ?
C214 C213 H213 120.4 . . ?
C212 C213 H213 120.4 . . ?
C215 C214 C213 120.3(7) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C216 C215 C214 121.5(7) . . ?
C216 C215 H215 119.2 . . ?
C214 C215 H215 119.2 . . ?
C215 C216 C211 118.6(6) . . ?
C215 C216 H216 120.7 . . ?
C211 C216 H216 120.7 . . ?
C222 C221 C226 119.0(5) . . ?
C222 C221 P2 121.6(4) . . ?
C226 C221 P2 119.3(4) . . ?
C223 C222 C221 119.7(5) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C224 C223 C222 120.4(5) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 120.3(5) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C226 C225 C224 120.3(6) . . ?
C226 C225 H225 119.9 . . ?
C224 C225 H225 119.9 . . ?
C225 C226 C221 120.3(6) . . ?
C225 C226 H226 119.9 . . ?
C221 C226 H226 119.9 . . ?
C236 C231 C232 119.4(6) . . ?
C236 C231 P2 123.4(5) . . ?
C232 C231 P2 117.2(5) . . ?
C233 C232 C231 120.5(7) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C234 C233 C232 119.5(7) . . ?
C234 C233 H233 120.3 . . ?
C232 C233 H233 120.3 . . ?
C235 C234 C233 120.5(7) . . ?
C235 C234 H234 119.8 . . ?
C233 C234 H234 119.8 . . ?
C234 C235 C236 120.6(7) . . ?
C234 C235 H235 119.7 . . ?
C236 C235 H235 119.7 . . ?
C231 C236 C235 119.6(7) . . ?
C231 C236 H236 120.2 . . ?
C235 C236 H236 120.2 . . ?
C242 C241 C246 119.7(6) . . ?
C242 C241 P2 119.8(5) . . ?
C246 C241 P2 120.5(5) . . ?
C243 C242 C241 120.1(7) . . ?
C243 C242 H242 119.9 . . ?
C241 C242 H242 119.9 . . ?
C244 C243 C242 119.8(7) . . ?
C244 C243 H243 120.1 . . ?
C242 C243 H243 120.1 . . ?
C243 C244 C245 121.3(7) . . ?
C243 C244 H244 119.3 . . ?
C245 C244 H244 119.3 . . ?
C244 C245 C246 118.8(8) . . ?
C244 C245 H245 120.6 . . ?
C246 C245 H245 120.6 . . ?
C241 C246 C245 120.2(7) . . ?
C241 C246 H246 119.9 . . ?
C245 C246 H246 119.9 . . ?
C16 C10 C42 110.2(4) . . ?
C16 C10 H10A 109.6 . . ?
C42 C10 H10A 109.6 . . ?
C16 C10 H10B 109.6 . . ?
C42 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 C12 120.5(5) . . ?
O1 C11 C16 117.9(5) . . ?
C12 C11 C16 121.6(5) . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 C20 121.2(5) . . ?
C13 C12 C20 119.4(5) . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.9(5) . . ?
C13 C14 S1 118.4(4) . . ?
C15 C14 S1 120.7(4) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 117.6(5) . . ?
C15 C16 C10 121.4(5) . . ?
C11 C16 C10 120.9(5) . . ?
O13 S1 O12 114.5(3) . . ?
O13 S1 O11 111.8(3) . . ?
O12 S1 O11 109.5(3) . . ?
O13 S1 C14 107.6(3) . . ?
O12 S1 C14 106.8(3) . . ?
O11 S1 C14 106.3(3) . . ?
S1 O11 Gd1 154.7(3) . . ?
C26 C20 C12 111.4(4) . . ?
C26 C20 H20A 109.3 . . ?
C12 C20 H20A 109.3 . . ?
C26 C20 H20B 109.3 . . ?
C12 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O2 C21 C22 120.4(6) . . ?
O2 C21 C26 119.5(5) . . ?
C22 C21 C26 120.1(6) . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 C30 120.5(5) . . ?
C21 C22 C30 120.4(5) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 S2 120.4(5) . . ?
C25 C24 S2 118.9(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 119.3(5) . . ?
C25 C26 C20 119.6(6) . . ?
C21 C26 C20 121.0(6) . . ?
O23 S2 O21 111.0(4) . . ?
O23 S2 O22 113.9(3) . . ?
O21 S2 O22 109.6(3) . . ?
O23 S2 C24 107.8(3) . . ?
O21 S2 C24 107.2(3) . . ?
O22 S2 C24 107.0(3) . . ?
C22 C30 C36 112.3(4) . . ?
C22 C30 H30A 109.1 . . ?
C36 C30 H30A 109.1 . . ?
C22 C30 H30B 109.1 . . ?
C36 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
O3 C31 C36 120.0(5) . . ?
O3 C31 C32 120.1(5) . . ?
C36 C31 C32 119.8(5) . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 C40 120.3(5) . . ?
C31 C32 C40 120.3(5) . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 S3 118.4(4) . . ?
C33 C34 S3 121.3(5) . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 119.4(5) . . ?
C35 C36 C30 120.6(5) . . ?
C31 C36 C30 119.9(5) . . ?
O32 S3 O33 114.7(3) . . ?
O32 S3 O31 111.4(3) . . ?
O33 S3 O31 110.4(3) . . ?
O32 S3 C34 108.0(3) . . ?
O33 S3 C34 107.5(3) . . ?
O31 S3 C34 104.2(3) . . ?
C32 C40 C46 113.4(5) . . ?
C32 C40 H40A 108.9 . . ?
C46 C40 H40A 108.9 . . ?
C32 C40 H40B 108.9 . . ?
C46 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O4 C41 C46 121.1(5) . . ?
O4 C41 C42 118.7(5) . . ?
C46 C41 C42 120.2(5) . . ?
C43 C42 C41 118.7(6) . . ?
C43 C42 C10 119.3(5) . . ?
C41 C42 C10 121.8(5) . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 S4 121.9(5) . . ?
C43 C44 S4 117.5(4) . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 119.2(5) . . ?
C45 C46 C40 119.6(5) . . ?
C41 C46 C40 121.2(5) . . ?
O42 S4 O43 114.1(3) . . ?
O42 S4 O41 110.8(3) . . ?
O43 S4 O41 111.4(3) . . ?
O42 S4 C44 107.6(3) . . ?
O43 S4 C44 106.1(3) . . ?
O41 S4 C44 106.3(3) . . ?
C82 C50 C56 113.4(9) . . ?
C82 C50 H50A 108.9 . . ?
C56 C50 H50A 108.9 . . ?
C82 C50 H50B 108.9 . . ?
C56 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
O5 C51 C56 120.1(14) . . ?
O5 C51 C52 121.5(14) . . ?
C56 C51 C52 118.4(13) . . ?
C53 C52 C51 118.8(11) . . ?
C53 C52 C60 124.6(13) . . ?
C51 C52 C60 116.6(14) . . ?
C52 C53 C54 123.2(12) . . ?
C52 C53 H53 118.4 . . ?
C54 C53 H53 118.4 . . ?
C53 C54 C55 118.2(13) . . ?
C53 C54 S5 119.7(10) . . ?
C55 C54 S5 122.1(9) . . ?
C56 C55 C54 122.6(11) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C51 118.8(11) . . ?
C55 C56 C50 120.4(13) . . ?
C51 C56 C50 120.8(15) . . ?
O51 S5 O53 118.2(6) . . ?
O54 S5 O56 116.3(7) . . ?
O54 S5 O55 112.6(7) . . ?
O56 S5 O55 111.8(7) . . ?
O51 S5 O52 110.6(6) . . ?
O53 S5 O52 110.1(6) . . ?
O51 S5 C54 107.3(6) . . ?
O54 S5 C54 106.3(7) . . ?
O53 S5 C54 106.4(6) . . ?
O56 S5 C54 105.6(7) . . ?
O55 S5 C54 102.9(6) . . ?
O52 S5 C54 103.0(6) . . ?
C52 C60 C66 114.2(9) . . ?
C52 C60 H60A 108.7 . . ?
C66 C60 H60A 108.7 . . ?
C52 C60 H60B 108.7 . . ?
C66 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
O6 C61 C66 127.6(17) . . ?
O6 C61 C62 111.7(17) . . ?
C66 C61 C62 120.6(17) . . ?
C63 C62 C61 116.5(16) . . ?
C63 C62 C70 120.3(19) . . ?
C61 C62 C70 123(2) . . ?
C64 C63 C62 119.6(16) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 127.0(17) . . ?
C63 C64 S6 119.5(13) . . ?
C65 C64 S6 113.5(13) . . ?
C66 C65 C64 115.9(15) . . ?
C66 C65 H65 122.1 . . ?
C64 C65 H65 122.1 . . ?
C65 C66 C61 120.2(15) . . ?
C65 C66 C60 123.5(14) . . ?
C61 C66 C60 116.3(15) . . ?
O63 S6 O61 116.8(12) . . ?
O63 S6 O62 101.4(12) . . ?
O61 S6 O62 114.3(13) . . ?
O63 S6 C64 110.2(9) . . ?
O61 S6 C64 111.2(9) . . ?
O62 S6 C64 101.5(11) . . ?
C62 C70 C76 115.7(12) . . ?
C62 C70 H70A 108.4 . . ?
C76 C70 H70A 108.4 . . ?
C62 C70 H70B 108.4 . . ?
C76 C70 H70B 108.4 . . ?
H70A C70 H70B 107.4 . . ?
O7 C71 C72 123(2) . . ?
O7 C71 C76 120.3(17) . . ?
C72 C71 C76 116.9(16) . . ?
C71 C72 C73 124.2(15) . . ?
C71 C72 C80 120.5(15) . . ?
C73 C72 C80 115.3(15) . . ?
C72 C73 C74 118.4(12) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
C75 C74 C73 117.3(12) . . ?
C75 C74 S7 122.7(10) . . ?
C73 C74 S7 119.9(10) . . ?
C76 C75 C74 122.1(14) . . ?
C76 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C75 C76 C71 121.0(15) . . ?
C75 C76 C70 118(2) . . ?
C71 C76 C70 120.8(17) . . ?
O72 S7 O71 113.8(8) . . ?
O72 S7 O73 112.5(8) . . ?
O71 S7 O73 108.7(7) . . ?
O72 S7 C74 110.9(6) . . ?
O71 S7 C74 103.9(6) . . ?
O73 S7 C74 106.5(6) . . ?
C72 C80 C86 114.1(9) . . ?
C72 C80 H80A 108.7 . . ?
C86 C80 H80A 108.7 . . ?
C72 C80 H80B 108.7 . . ?
C86 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
O8 C81 C86 115.3(16) . . ?
O8 C81 C82 120.6(15) . . ?
C86 C81 C82 124.1(16) . . ?
C83 C82 C81 118.2(14) . . ?
C83 C82 C50 122.9(15) . . ?
C81 C82 C50 118.9(14) . . ?
C82 C83 C84 118.8(15) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C83 C84 C85 120.7(16) . . ?
C83 C84 S8 116.5(12) . . ?
C85 C84 S8 122.7(11) . . ?
C86 C85 C84 121.8(15) . . ?
C86 C85 H85 119.1 . . ?
C84 C85 H85 119.1 . . ?
C85 C86 C81 116.2(16) . . ?
C85 C86 C80 121.7(15) . . ?
C81 C86 C80 121.9(15) . . ?
O82 S8 O83 111.4(7) . . ?
O82 S8 O81 111.4(7) . . ?
O83 S8 O81 110.3(7) . . ?
O84 S8 O86 111.1(7) . . ?
O84 S8 O85 111.1(7) . . ?
O86 S8 O85 110.5(7) . . ?
O84 S8 C84 108.5(7) . . ?
O82 S8 C84 107.5(7) . . ?
O83 S8 C84 107.9(6) . . ?
O81 S8 C84 108.2(6) . . ?
O86 S8 C84 107.9(7) . . ?
O85 S8 C84 107.6(7) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A N1A C4A 107.5(9) . . ?
C2A N1A C1A 127.0(12) . . ?
C4A N1A C1A 125.5(10) . . ?
N1A C2A N2A 112.4(10) . . ?
N1A C2A H2AA 123.8 . . ?
N2A C2A H2AA 123.8 . . ?
C2A N2A C5A 124.3(10) . . ?
C2A N2A C3A 108.2(9) . . ?
C5A N2A C3A 127.4(11) . . ?
C4A C3A N2A 101.2(11) . . ?
C4A C3A H3AA 129.4 . . ?
N2A C3A H3AA 129.4 . . ?
C3A C4A N1A 110.7(11) . . ?
C3A C4A H4AA 124.6 . . ?
N1A C4A H4AA 124.6 . . ?
N2A C5A C6A 110.7(9) . . ?
N2A C5A H5AA 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
N2A C5A H5AB 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.1 . . ?
C7A C6A C11A 119.1(11) . . ?
C7A C6A C5A 123.0(11) . . ?
C11A C6A C5A 117.8(12) . . ?
C6A C7A C8A 121.8(11) . . ?
C6A C7A H7AA 119.1 . . ?
C8A C7A H7AA 119.1 . . ?
C9A C8A C7A 117.9(12) . . ?
C9A C8A H8AA 121.0 . . ?
C7A C8A H8AA 121.0 . . ?
C10A C9A C8A 120.2(11) . . ?
C10A C9A O1A 116.6(8) . . ?
C8A C9A O1A 123.2(10) . . ?
C11A C10A C9A 121.7(11) . . ?
C11A C10A H10C 119.1 . . ?
C9A C10A H10C 119.1 . . ?
C10A C11A C6A 118.9(13) . . ?
C10A C11A H11A 120.6 . . ?
C6A C11A H11A 120.6 . . ?
C9A O1A C12A 120.8(8) . . ?
O1A C12A C13A 113.2(10) . . ?
O1A C12A H12A 108.9 . . ?
C13A C12A H12A 108.9 . . ?
O1A C12A H12B 108.9 . . ?
C13A C12A H12B 108.9 . . ?
H12A C12A H12B 107.7 . . ?
C15B C13A C14A 117.7(8) . . ?
C15B C13A C12A 121.1(9) . . ?
C14A C13A C12A 121.2(9) . . ?
C15A C14A C13A 119.7(8) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C13B 121.2(7) . . ?
C14A C15A H15A 119.4 . . ?
C13B C15A H15A 119.4 . . ?
C13A C15B C14B 124.1(8) . . ?
C13A C15B H15B 117.9 . . ?
C14B C15B H15B 117.9 . . ?
C15B C14B C13B 120.3(8) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C13B C15A 116.7(8) . . ?
C14B C13B C12B 123.1(8) . . ?
C15A C13B C12B 120.0(8) . . ?
O1B C12B C13B 109.7(7) . . ?
O1B C12B H12C 109.7 . . ?
C13B C12B H12C 109.7 . . ?
O1B C12B H12D 109.7 . . ?
C13B C12B H12D 109.7 . . ?
H12C C12B H12D 108.2 . . ?
C9B O1B C12B 116.7(7) . . ?
C10B C11B C6B 121.9(9) . . ?
C10B C11B H11B 119.0 . . ?
C6B C11B H11B 119.0 . . ?
C11B C10B C9B 119.7(9) . . ?
C11B C10B H10D 120.2 . . ?
C9B C10B H10D 120.2 . . ?
C8B C9B O1B 115.9(7) . . ?
C8B C9B C10B 119.0(9) . . ?
O1B C9B C10B 125.1(8) . . ?
C9B C8B C7B 120.9(9) . . ?
C9B C8B H8BA 119.5 . . ?
C7B C8B H8BA 119.5 . . ?
C6B C7B C8B 121.6(10) . . ?
C6B C7B H7BA 119.2 . . ?
C8B C7B H7BA 119.2 . . ?
C7B C6B C11B 116.8(9) . . ?
C7B C6B C5B 124.0(11) . . ?
C11B C6B C5B 119.2(9) . . ?
N2B C5B C6B 111.1(9) . . ?
N2B C5B H5BA 109.4 . . ?
C6B C5B H5BA 109.4 . . ?
N2B C5B H5BB 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
H5BA C5B H5BB 108.0 . . ?
C3B C4B N1B 108.0 . . ?
C3B C4B H4BA 126.0 . . ?
N1B C4B H4BA 126.0 . . ?
C4B C3B N2B 108.0 . . ?
C4B C3B H3BA 126.0 . . ?
N2B C3B H3BA 126.0 . . ?
C5B N2B C2B 118.6(11) . . ?
C5B N2B C3B 132.9(11) . . ?
C2B N2B C3B 108.0 . . ?
N2B C2B N1B 108.0 . . ?
N2B C2B H2BA 126.0 . . ?
N1B C2B H2BA 126.0 . . ?
C4B N1B C2B 108.0 . . ?
C4B N1B C1B 136.7(16) . . ?
C2B N1B C1B 115.3(16) . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1C C1C H1CA 109.5 . . ?
N1C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
N1C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C N1C C4C 108.2(6) . . ?
C2C N1C C1C 125.4(6) . . ?
C4C N1C C1C 126.2(6) . . ?
N1C C2C N2C 109.4(6) . . ?
N1C C2C H2CA 125.3 . . ?
N2C C2C H2CA 125.3 . . ?
C2C N2C C3C 108.3(6) . . ?
C2C N2C C5C 125.6(8) . . ?
C3C N2C C5C 126.1(8) . . ?
C4C C3C N2C 105.9(7) . . ?
C4C C3C H3CA 127.0 . . ?
N2C C3C H3CA 127.0 . . ?
C3C C4C N1C 108.2(6) . . ?
C3C C4C H4CA 125.9 . . ?
N1C C4C H4CA 125.9 . . ?
N2C C5C C6C 110.9(6) . . ?
N2C C5C H5CA 109.5 . . ?
C6C C5C H5CA 109.5 . . ?
N2C C5C H5CB 109.5 . . ?
C6C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 108.0 . . ?
C7C C6C C11C 117.7(7) . . ?
C7C C6C C5C 121.2(8) . . ?
C11C C6C C5C 121.1(8) . . ?
C6C C7C C8C 122.5(8) . . ?
C6C C7C H7CA 118.8 . . ?
C8C C7C H7CA 118.8 . . ?
C9C C8C C7C 119.1(7) . . ?
C9C C8C H8CA 120.5 . . ?
C7C C8C H8CA 120.5 . . ?
C8C C9C O1C 125.4(6) . . ?
C8C C9C C10C 119.7(6) . . ?
O1C C9C C10C 114.9(6) . . ?
C9C C10C C11C 119.4(8) . . ?
C9C C10C H10E 120.3 . . ?
C11C C10C H10E 120.3 . . ?
C6C C11C C10C 121.7(8) . . ?
C6C C11C H11C 119.2 . . ?
C10C C11C H11C 119.2 . . ?
C9C O1C C12C 118.0(5) . . ?
O1C C12C C13C 109.9(5) . . ?
O1C C12C H12E 109.7 . . ?
C13C C12C H12E 109.7 . . ?
O1C C12C H12F 109.7 . . ?
C13C C12C H12F 109.7 . . ?
H12E C12C H12F 108.2 . . ?
C14C C13C C15C 118.1(6) . 2_676 ?
C14C C13C C12C 121.3(6) . . ?
C15C C13C C12C 120.5(5) 2_676 . ?
C15C C14C C13C 120.9(6) . . ?
C15C C14C H14C 119.6 . . ?
C13C C14C H14C 119.6 . . ?
C14C C15C C13C 121.0(6) . 2_676 ?
C14C C15C H15C 119.5 . . ?
C13C C15C H15C 119.5 2_676 . ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.103

# 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 0.000 0.000 0.000 585 162 ' '
2 0.500 0.500 0.000 15 1 ' '
_platon_squeeze_details          ?

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_140612a_w
_database_code_depnum_ccdc_archive 'CCDC 1038271'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT234_140612a_w           
;
PROBLEM: Large Hirshfeld Difference  .......
RESPONSE: Result of some unresolved minor disorder.
;

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


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C28 H33 La O23 S4, C28 H19 O16 S4, 2(C24 H20 P), 2.5(C30 H32 N4 O2), 8(H2 O)'
_chemical_formula_sum            'C179 H188 La N10 O52 P2 S8'
_chemical_formula_weight         3768.71

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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7595(6)
_cell_length_b                   18.6525(12)
_cell_length_c                   20.5628(12)
_cell_angle_alpha                94.553(5)
_cell_angle_beta                 100.514(4)
_cell_angle_gamma                106.892(5)
_cell_volume                     4558.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_diffrn_orient_matrix_UB_11      -0.0156247
_diffrn_orient_matrix_UB_12      -0.0225891
_diffrn_orient_matrix_UB_13      -0.0756768
_diffrn_orient_matrix_UB_21      -0.0417613
_diffrn_orient_matrix_UB_22      -0.0841165
_diffrn_orient_matrix_UB_23      0.0087480
_diffrn_orient_matrix_UB_31      -0.1212449
_diffrn_orient_matrix_UB_32      0.0029948
_diffrn_orient_matrix_UB_33      -0.0108707

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1963
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.545
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            44919
_diffrn_reflns_av_unetI/netI     0.1605
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         67.423
_diffrn_reflns_theta_full        67.423
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             16158
_reflns_number_gt                6453
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0800P)²+20.0000P] 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         16158
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.1607
_refine_ls_wR_factor_ref         0.4141
_refine_ls_wR_factor_gt          0.3545
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.062
_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
La1 La 1.00563(17) 0.51932(12) 0.45833(9) 0.1022(6) Uani 0.5 1 d . . P . .
O01W O 0.8221(10) 0.5226(7) 0.4823(6) 0.130(4) Uani 1 1 d . U . . .
O02W O 0.9234(16) 0.4000(10) 0.4155(10) 0.212(8) Uani 1 1 d . . . . .
O03W O 1.2041(16) 0.6272(10) 0.4316(9) 0.197(7) Uani 1 1 d . U . . .
O04W O 0.5486(16) 0.1128(12) 0.5115(10) 0.108(6) Uiso 0.5 1 d . . P A 1
O05W O 0.6799(15) 0.0542(11) 0.4521(10) 0.099(5) Uiso 0.5 1 d . . P B 1
O06W O 0.4919(17) -0.0428(12) 0.3754(11) 0.110(6) Uiso 0.5 1 d . . P C 1
O07W O 0.6548(19) 0.2451(13) 0.4789(12) 0.126(7) Uiso 0.5 1 d . . P D 1
O08W O 0.9897(18) 0.6524(12) 0.4604(11) 0.115(6) Uiso 0.5 1 d . . P E 2
O09W O 0.8663(19) 0.7060(14) 0.5359(13) 0.123(7) Uiso 0.5 1 d . . P F 2
O10W O 1.094(2) 0.7742(15) 0.3975(15) 0.131(8) Uiso 0.5 1 d . . P G 2
O11W O 1.075(3) -0.1217(19) 1.1340(18) 0.138(13) Uiso 0.5 1 d . . P H 2
O12W O 0.925(4) -0.042(2) 0.958(2) 0.20(2) Uiso 0.5 1 d . . P I 2
O1 O 0.4988(8) 0.3242(5) 0.1011(4) 0.101(3) Uani 1 1 d D . . . .
C10 C 0.4081(10) 0.4358(8) 0.1523(7) 0.094(4) Uani 1 1 d . . . . .
H10A H 0.3808 0.4096 0.1057 0.113 Uiso 1 1 calc R U . . .
H10B H 0.4075 0.4887 0.1520 0.113 Uiso 1 1 calc R U . . .
C11 C 0.5667(11) 0.3786(7) 0.1527(6) 0.089(4) Uani 1 1 d D . . . .
C12 C 0.6713(13) 0.3749(9) 0.1794(7) 0.098(4) Uani 1 1 d . . . . .
C13 C 0.7407(11) 0.4309(9) 0.2307(7) 0.090(4) Uani 1 1 d . . . . .
H13 H 0.8133 0.4290 0.2497 0.108 Uiso 1 1 calc R U . . .
C14 C 0.7051(11) 0.4892(9) 0.2541(6) 0.090(4) Uani 1 1 d . . . . .
C15 C 0.5984(10) 0.4931(8) 0.2269(6) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.5753 0.5344 0.2420 0.103 Uiso 1 1 calc R U . . .
C16 C 0.5264(10) 0.4355(8) 0.1775(6) 0.086(4) Uani 1 1 d . . . . .
S1 S 0.7936(3) 0.5622(2) 0.31841(17) 0.0968(11) Uani 1 1 d . . . . .
O11 O 0.8911(12) 0.5361(8) 0.3417(7) 0.150(3) Uani 1 1 d . U . . .
O12 O 0.8216(12) 0.6249(8) 0.2889(7) 0.150(3) Uani 1 1 d . U . . .
O13 O 0.7331(8) 0.5656(5) 0.3696(5) 0.099(3) Uani 1 1 d . U . . .
O2 O 0.5102(9) 0.1884(7) 0.1347(5) 0.115(3) Uani 1 1 d D . . . .
C20 C 0.7131(15) 0.3091(10) 0.1557(9) 0.118(5) Uani 1 1 d . . . . .
H20A H 0.6726 0.2870 0.1093 0.142 Uiso 1 1 calc R U . . .
H20B H 0.7941 0.3288 0.1560 0.142 Uiso 1 1 calc R U . . .
C21 C 0.5909(12) 0.1911(9) 0.1895(7) 0.103(4) Uani 1 1 d D . . . .
C22 C 0.5685(13) 0.1348(9) 0.2324(9) 0.114(5) Uani 1 1 d . . . . .
C23 C 0.6509(14) 0.1411(10) 0.2882(9) 0.127(6) Uani 1 1 d . . . . .
H23 H 0.6354 0.1075 0.3201 0.153 Uiso 1 1 calc R U . . .
C24 C 0.7550(14) 0.1947(10) 0.2990(9) 0.114(5) Uani 1 1 d . . . . .
C25 C 0.7728(13) 0.2487(9) 0.2560(7) 0.106(4) Uani 1 1 d . . . . .
H25 H 0.8429 0.2877 0.2650 0.127 Uiso 1 1 calc R U . . .
C26 C 0.6934(14) 0.2479(9) 0.2013(7) 0.099(4) Uani 1 1 d . . . . .
S2 S 0.8587(4) 0.1986(3) 0.3693(2) 0.1238(15) Uani 1 1 d . . . . .
O21 O 0.8349(13) 0.1245(8) 0.3883(7) 0.159(5) Uani 1 1 d . U . . .
O22 O 0.9619(12) 0.2263(11) 0.3507(8) 0.196(7) Uani 1 1 d . U . . .
O23 O 0.8415(12) 0.2461(8) 0.4204(7) 0.153(5) Uani 1 1 d . U . . .
O3 O 0.3171(8) 0.1555(5) 0.1564(5) 0.112(3) Uani 1 1 d D . . . .
C30 C 0.4510(14) 0.0732(9) 0.2208(9) 0.119(5) Uani 1 1 d . U . . .
H30A H 0.4196 0.0601 0.1722 0.143 Uiso 1 1 calc R U . . .
H30B H 0.4614 0.0270 0.2379 0.143 Uiso 1 1 calc R U . . .
C31 C 0.3002(13) 0.1375(9) 0.2183(6) 0.107(4) Uani 1 1 d D U . . .
C32 C 0.2227(13) 0.1568(9) 0.2461(8) 0.104(4) Uani 1 1 d . U . . .
C33 C 0.2065(14) 0.1405(9) 0.3093(8) 0.119(5) Uani 1 1 d . U . . .
H33 H 0.1538 0.1566 0.3288 0.142 Uiso 1 1 calc R U . . .
C34 C 0.2702(11) 0.0998(7) 0.3429(8) 0.109(4) Uani 1 1 d D U . . .
C35 C 0.3538(13) 0.0790(8) 0.3148(8) 0.109(4) Uani 1 1 d . U . . .
H35 H 0.3989 0.0534 0.3392 0.131 Uiso 1 1 calc R U . . .
C36 C 0.3687(13) 0.0958(9) 0.2529(9) 0.109(4) Uani 1 1 d . U . . .
S3 S 0.2494(5) 0.0775(3) 0.4230(3) 0.167(3) Uani 1 1 d D . . . .
O31 O 0.2754(12) 0.1523(7) 0.4651(7) 0.149(4) Uiso 0.75 1 d D . P J 1
O32 O 0.1276(9) 0.0307(8) 0.4105(7) 0.149(4) Uiso 0.75 1 d D . P J 1
O33 O 0.3287(11) 0.0344(8) 0.4437(7) 0.149(4) Uiso 0.75 1 d D . P J 1
O34 O 0.334(2) 0.1415(13) 0.4711(7) 0.149(4) Uiso 0.25 1 d D . P J 2
O35 O 0.1299(14) 0.073(2) 0.4221(11) 0.149(4) Uiso 0.25 1 d D . P J 2
O36 O 0.271(3) 0.0030(12) 0.4269(11) 0.149(4) Uiso 0.25 1 d D . P J 2
O4 O 0.2839(8) 0.2771(6) 0.1269(5) 0.107(3) Uani 1 1 d D . . . .
C40 C 0.1468(11) 0.1981(8) 0.2121(7) 0.102(4) Uani 1 1 d . . . . .
H40A H 0.0759 0.1852 0.2282 0.122 Uiso 1 1 calc R U . . .
H40B H 0.1282 0.1818 0.1633 0.122 Uiso 1 1 calc R U . . .
C41 C 0.2757(10) 0.3190(8) 0.1827(6) 0.094(4) Uani 1 1 d D . . . .
C42 C 0.3283(11) 0.3963(8) 0.1958(7) 0.095(4) Uani 1 1 d . . . . .
C43 C 0.3157(14) 0.4382(10) 0.2477(7) 0.114(5) Uani 1 1 d . . . . .
H43 H 0.3551 0.4909 0.2571 0.136 Uiso 1 1 calc R U . . .
C44 C 0.2434(13) 0.4038(10) 0.2885(7) 0.110(4) Uani 1 1 d . U . . .
C45 C 0.1949(13) 0.3268(9) 0.2787(8) 0.115(5) Uani 1 1 d . . . . .
H45 H 0.1538 0.3037 0.3098 0.138 Uiso 1 1 calc R U . . .
C46 C 0.2041(11) 0.2837(9) 0.2268(7) 0.102(5) Uani 1 1 d . . . . .
S4 S 0.2160(6) 0.4603(4) 0.3550(3) 0.158(2) Uani 1 1 d . . . . .
O41 O 0.2731(15) 0.5371(9) 0.3526(8) 0.172(5) Uani 1 1 d . U . . .
O42 O 0.0781(17) 0.4423(11) 0.3403(10) 0.206(7) Uani 1 1 d . U . . .
O43 O 0.2627(14) 0.4281(9) 0.4042(9) 0.193(7) Uani 1 1 d . U . . .
P1 P 0.1385(2) 0.40206(18) 0.95164(15) 0.0722(7) Uani 1 1 d . . . . .
C111 C 0.2182(8) 0.3467(6) 0.9265(6) 0.070(3) Uani 1 1 d . . . . .
C112 C 0.2425(9) 0.3487(7) 0.8611(6) 0.074(3) Uani 1 1 d . . . . .
H112 H 0.2161 0.3799 0.8322 0.089 Uiso 1 1 calc R U . . .
C113 C 0.3054(10) 0.3046(7) 0.8401(7) 0.084(3) Uani 1 1 d . . . . .
H113 H 0.3193 0.3050 0.7963 0.101 Uiso 1 1 calc R U . . .
C114 C 0.3473(10) 0.2609(7) 0.8817(7) 0.088(4) Uani 1 1 d . . . . .
H114 H 0.3917 0.2324 0.8673 0.106 Uiso 1 1 calc R U . . .
C115 C 0.3241(9) 0.2584(7) 0.9453(6) 0.079(3) Uani 1 1 d . . . . .
H115 H 0.3519 0.2272 0.9738 0.095 Uiso 1 1 calc R U . . .
C116 C 0.2604(9) 0.3011(7) 0.9679(7) 0.080(3) Uani 1 1 d . . . . .
H116 H 0.2460 0.2991 1.0115 0.096 Uiso 1 1 calc R U . . .
C121 C 0.2277(8) 0.4976(7) 0.9779(5) 0.069(3) Uani 1 1 d . . . . .
C122 C 0.3440(9) 0.5130(7) 1.0022(6) 0.078(3) Uani 1 1 d . . . . .
H122 H 0.3762 0.4730 1.0025 0.093 Uiso 1 1 calc R U . . .
C123 C 0.4108(10) 0.5868(7) 1.0256(6) 0.083(3) Uani 1 1 d . . . . .
H123 H 0.4883 0.5969 1.0443 0.099 Uiso 1 1 calc R U . . .
C124 C 0.3655(9) 0.6463(8) 1.0220(6) 0.083(3) Uani 1 1 d . . . . .
H124 H 0.4119 0.6971 1.0367 0.099 Uiso 1 1 calc R U . . .
C125 C 0.2520(10) 0.6302(7) 0.9966(6) 0.082(3) Uani 1 1 d . . . . .
H125 H 0.2205 0.6704 0.9933 0.098 Uiso 1 1 calc R U . . .
C126 C 0.1837(9) 0.5564(7) 0.9760(6) 0.079(3) Uani 1 1 d . . . . .
H126 H 0.1053 0.5464 0.9603 0.094 Uiso 1 1 calc R U . . .
C131 C 0.0262(9) 0.4033(6) 0.8871(6) 0.071(3) Uani 1 1 d . . . . .
C132 C 0.0488(10) 0.4419(7) 0.8327(6) 0.081(3) Uani 1 1 d . . . . .
H132 H 0.1241 0.4675 0.8309 0.097 Uiso 1 1 calc R U . . .
C133 C -0.0382(10) 0.4430(7) 0.7815(6) 0.087(3) Uani 1 1 d . . . . .
H133 H -0.0221 0.4699 0.7453 0.104 Uiso 1 1 calc R U . . .
C134 C -0.1496(11) 0.4045(8) 0.7831(7) 0.095(4) Uani 1 1 d . . . . .
H134 H -0.2091 0.4062 0.7484 0.114 Uiso 1 1 calc R U . . .
C135 C -0.1728(10) 0.3643(8) 0.8349(7) 0.093(4) Uani 1 1 d . . . . .
H135 H -0.2484 0.3373 0.8350 0.112 Uiso 1 1 calc R U . . .
C136 C -0.0891(10) 0.3625(7) 0.8863(6) 0.081(3) Uani 1 1 d . . . . .
H136 H -0.1070 0.3344 0.9215 0.097 Uiso 1 1 calc R U . . .
C141 C 0.0832(8) 0.3673(7) 1.0196(6) 0.074(3) Uani 1 1 d . . . . .
C142 C 0.0270(9) 0.2859(7) 1.0143(6) 0.080(3) Uani 1 1 d . . . . .
H142 H 0.0201 0.2532 0.9748 0.096 Uiso 1 1 calc R U . . .
C143 C -0.0148(9) 0.2579(7) 1.0658(6) 0.081(3) Uani 1 1 d . . . . .
H143 H -0.0523 0.2052 1.0621 0.097 Uiso 1 1 calc R U . . .
C144 C -0.0042(9) 0.3042(8) 1.1237(6) 0.081(3) Uani 1 1 d . . . . .
H144 H -0.0349 0.2832 1.1593 0.097 Uiso 1 1 calc R U . . .
C145 C 0.0498(10) 0.3801(8) 1.1305(6) 0.084(3) Uani 1 1 d . . . . .
H145 H 0.0564 0.4118 1.1706 0.101 Uiso 1 1 calc R U . . .
C146 C 0.0948(9) 0.4103(7) 1.0790(6) 0.079(3) Uani 1 1 d . . . . .
H146 H 0.1351 0.4628 1.0850 0.094 Uiso 1 1 calc R U . . .
C1A C 0.518(3) 0.2931(16) 0.3261(10) 0.222(13) Uani 1 1 d D U . . .
H1AA H 0.4573 0.2446 0.3148 0.333 Uiso 1 1 calc R U . . .
H1AB H 0.5075 0.3251 0.2914 0.333 Uiso 1 1 calc R U . . .
H1AC H 0.5902 0.2841 0.3290 0.333 Uiso 1 1 calc R U . . .
N1A N 0.5145(12) 0.3309(8) 0.3899(6) 0.114(4) Uani 1 1 d D U . . .
C2A C 0.4362(12) 0.3057(10) 0.4256(7) 0.135(7) Uani 1 1 d D . . . .
H2AA H 0.3720 0.2620 0.4142 0.162 Uiso 1 1 calc R U . . .
N2A N 0.4693(11) 0.3561(8) 0.4807(6) 0.127(5) Uani 1 1 d D . . . .
C3A C 0.559(2) 0.4110(16) 0.4755(13) 0.181(9) Uani 1 1 d D U . . .
H3AA H 0.5973 0.4538 0.5085 0.217 Uiso 1 1 calc R U . . .
C4A C 0.5873(19) 0.3980(11) 0.4173(12) 0.188(10) Uani 1 1 d D U . . .
H4AA H 0.6457 0.4292 0.3998 0.225 Uiso 1 1 calc R U . . .
C5A C 0.4154(19) 0.3590(14) 0.5375(8) 0.169(9) Uani 1 1 d D . . . .
H5AA H 0.3355 0.3282 0.5235 0.202 Uiso 1 1 calc R U . . .
H5AB H 0.4183 0.4120 0.5505 0.202 Uiso 1 1 calc R U . . .
C6A C 0.4694(13) 0.3306(8) 0.5981(6) 0.109(5) Uani 1 1 d D . . . .
C7A C 0.4854(12) 0.3716(8) 0.6604(6) 0.096(4) Uani 1 1 d D . . . .
H7AA H 0.4778 0.4209 0.6638 0.115 Uiso 1 1 calc R U . . .
C8A C 0.5131(12) 0.3400(7) 0.7182(7) 0.099(4) Uani 1 1 d D . . . .
H8AA H 0.5234 0.3675 0.7610 0.119 Uiso 1 1 calc R U . . .
C9A C 0.5254(11) 0.2681(7) 0.7125(5) 0.100(5) Uani 1 1 d D . . . .
C10A C 0.5176(17) 0.2272(10) 0.6510(6) 0.136(6) Uani 1 1 d D . . . .
H10C H 0.5332 0.1804 0.6478 0.163 Uiso 1 1 calc R U . . .
C11A C 0.4854(19) 0.2595(9) 0.5945(8) 0.142(7) Uani 1 1 d D . . . .
H11A H 0.4740 0.2317 0.5516 0.170 Uiso 1 1 calc R U . . .
O1A O 0.5487(7) 0.2390(5) 0.7728(4) 0.098(3) Uani 1 1 d D . . . .
C12A C 0.5393(13) 0.1613(6) 0.7699(6) 0.101(4) Uani 1 1 d D . . . .
H12A H 0.5914 0.1492 0.7437 0.121 Uiso 1 1 calc R U . . .
H12B H 0.4619 0.1298 0.7482 0.121 Uiso 1 1 calc R U . . .
C13A C 0.5686(8) 0.1459(7) 0.8404(5) 0.084(3) Uani 1 1 d D . . . .
C14A C 0.4898(9) 0.1061(8) 0.8739(6) 0.091(4) Uani 1 1 d D . . . .
H14A H 0.4139 0.0845 0.8506 0.109 Uiso 1 1 calc R U . . .
C15A C 0.5193(8) 0.0972(7) 0.9404(6) 0.092(4) Uani 1 1 d D . . . .
H15A H 0.4633 0.0728 0.9630 0.110 Uiso 1 1 calc R U . . .
C15B C 0.6810(9) 0.1742(7) 0.8738(5) 0.092(4) Uani 1 1 d D . . . .
H15B H 0.7367 0.2004 0.8518 0.111 Uiso 1 1 calc R U . . .
C14B C 0.7097(9) 0.1632(7) 0.9399(5) 0.085(3) Uani 1 1 d D . . . .
H14B H 0.7861 0.1832 0.9627 0.102 Uiso 1 1 calc R U . . .
C13B C 0.6317(8) 0.1243(7) 0.9739(5) 0.083(3) Uani 1 1 d D . . . .
C12B C 0.6686(11) 0.1122(7) 1.0445(6) 0.092(4) Uani 1 1 d D . . . .
H12C H 0.7269 0.1582 1.0700 0.111 Uiso 1 1 calc R U . . .
H12D H 0.6044 0.1000 1.0668 0.111 Uiso 1 1 calc R U . . .
O1B O 0.7124(7) 0.0509(5) 1.0406(4) 0.092(2) Uani 1 1 d D . . . .
C11B C 0.8605(12) 0.0621(9) 1.2162(7) 0.114(5) Uani 1 1 d D . . . .
H11B H 0.8842 0.0945 1.2577 0.137 Uiso 1 1 calc R U . . .
C10B C 0.7987(11) 0.0813(8) 1.1605(6) 0.111(5) Uani 1 1 d D . . . .
H10D H 0.7779 0.1261 1.1641 0.133 Uiso 1 1 calc R U . . .
C9B C 0.7681(10) 0.0339(7) 1.1000(5) 0.097(4) Uani 1 1 d D . . . .
C8B C 0.7954(11) -0.0331(7) 1.0941(7) 0.095(4) Uani 1 1 d D . . . .
H8BA H 0.7745 -0.0646 1.0522 0.114 Uiso 1 1 calc R U . . .
C7B C 0.8532(11) -0.0534(8) 1.1497(6) 0.106(5) Uani 1 1 d D . . . .
H7BA H 0.8699 -0.0999 1.1468 0.127 Uiso 1 1 calc R U . . .
C6B C 0.8865(11) -0.0050(9) 1.2099(6) 0.104(5) Uani 1 1 d D . . . .
C5B C 0.9558(11) -0.0217(10) 1.2718(7) 0.130(6) Uani 1 1 d D U . . .
H5BA H 1.0062 -0.0489 1.2582 0.156 Uiso 1 1 calc R U . . .
H5BB H 1.0030 0.0265 1.2999 0.156 Uiso 1 1 calc R U . . .
C4B C 0.7651(14) -0.1003(12) 1.3781(9) 0.140(6) Uani 1 1 d D U . . .
H4BA H 0.7158 -0.0999 1.4075 0.167 Uiso 1 1 calc R U . . .
C3B C 0.8227(15) -0.0438(11) 1.3500(8) 0.131(6) Uani 1 1 d D . . . .
H3BA H 0.8208 0.0068 1.3566 0.157 Uiso 1 1 calc R U . . .
N2B N 0.8840(9) -0.0677(9) 1.3107(6) 0.117(4) Uani 1 1 d D . . . .
C2B C 0.8669(16) -0.1412(10) 1.3124(9) 0.203(11) Uani 1 1 d D U . . .
H2BA H 0.8977 -0.1740 1.2900 0.244 Uiso 1 1 calc R U . . .
N1B N 0.7958(14) -0.1578(11) 1.3534(8) 0.221(11) Uani 1 1 d D . . . .
C1B C 0.760(3) -0.2362(14) 1.366(2) 0.41(3) Uani 1 1 d D U . . .
H1BA H 0.7102 -0.2420 1.3963 0.610 Uiso 1 1 d . U . . .
H1BB H 0.7238 -0.2697 1.3251 0.610 Uiso 1 1 d . U . . .
H1BC H 0.8245 -0.2498 1.3864 0.610 Uiso 1 1 d . U . . .
C1C C 1.137(2) 0.256(3) 0.4849(16) 0.21(3) Uiso 0.5 1 d D . P K 1
H1CA H 1.1543 0.3098 0.4891 0.318 Uiso 0.5 1 d . U P L 1
H1CB H 1.2028 0.2422 0.5017 0.318 Uiso 0.5 1 d . U P M 1
H1CC H 1.1106 0.2342 0.4387 0.318 Uiso 0.5 1 d . U P N 1
N1C N 1.0506(13) 0.2229(12) 0.5214(9) 0.136(10) Uiso 0.5 1 d DG . P K 1
C2C C 0.9965(16) 0.2563(9) 0.5577(9) 0.104(8) Uiso 0.5 1 d DG . P K 1
H2CA H 1.0071 0.3091 0.5654 0.125 Uiso 0.5 1 calc R U P K 1
N2C N 0.9249(12) 0.2025(11) 0.5813(6) 0.094(7) Uiso 0.5 1 d DG . P K 1
C3C C 0.9347(15) 0.1358(9) 0.5596(9) 0.089(7) Uiso 0.5 1 d DG . P K 1
H3CA H 0.8936 0.0878 0.5688 0.107 Uiso 0.5 1 calc R U P K 1
C4C C 1.0124(15) 0.1484(11) 0.5225(9) 0.101(8) Uiso 0.5 1 d DG . P K 1
H4CA H 1.0363 0.1110 0.5008 0.121 Uiso 0.5 1 calc R U P K 1
C5C C 0.851(2) 0.2191(17) 0.6239(9) 0.102(9) Uiso 0.5 1 d D . P K 1
H5CA H 0.7721 0.1928 0.6004 0.123 Uiso 0.5 1 calc R U P K 1
H5CB H 0.8612 0.2742 0.6278 0.123 Uiso 0.5 1 calc R U P K 1
C6C C 0.8658(13) 0.1978(8) 0.6939(7) 0.063(5) Uiso 0.5 1 d D . P K 1
C7C C 0.9560(13) 0.2372(9) 0.7461(6) 0.056(4) Uiso 0.5 1 d D . P K 1
H7CA H 1.0057 0.2838 0.7398 0.067 Uiso 0.5 1 calc R U P K 1
C8C C 0.9755(11) 0.2106(7) 0.8068(6) 0.039(3) Uiso 0.5 1 d D . P K 1
H8CA H 1.0363 0.2398 0.8417 0.046 Uiso 0.5 1 calc R U P K 1
C9C C 0.9062(10) 0.1412(6) 0.8166(6) 0.036(3) Uiso 0.5 1 d D . P K 1
C10C C 0.8136(11) 0.1001(8) 0.7664(6) 0.045(4) Uiso 0.5 1 d D . P K 1
H10E H 0.7624 0.0542 0.7730 0.054 Uiso 0.5 1 calc R U P K 1
C11C C 0.7997(13) 0.1295(8) 0.7063(7) 0.051(4) Uiso 0.5 1 d D . P K 1
H11C H 0.7399 0.1001 0.6710 0.062 Uiso 0.5 1 calc R U P K 1
O1C O 0.9322(14) 0.1194(8) 0.8804(7) 0.055(5) Uiso 0.5 1 d D . P K 1
C12C C 0.8760(11) 0.0438(7) 0.8860(7) 0.041(3) Uiso 0.5 1 d D . P K 1
H12E H 0.8724 0.0098 0.8456 0.049 Uiso 0.5 1 calc R U P K 1
H12F H 0.7985 0.0383 0.8911 0.049 Uiso 0.5 1 calc R U P K 1
C13C C 0.9414(12) 0.0244(8) 0.9463(7) 0.040(3) Uiso 0.5 1 d D . P K 1
C14C C 0.915(2) -0.0525(10) 0.9538(11) 0.065(7) Uiso 0.5 1 d D . P K 1
H14C H 0.8560 -0.0890 0.9222 0.078 Uiso 0.5 1 calc R U P K 1
C15C C 0.9744(12) -0.0754(9) 1.0080(7) 0.043(4) Uiso 0.5 1 d D . P K 1
H15C H 0.9557 -0.1275 1.0128 0.052 Uiso 0.5 1 calc R U P K 1


_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
La1 La1 1.924(4) 2_766 ?
La1 O02W 2.197(19) . ?
La1 O01W 2.496(11) . ?
La1 O08W 2.55(2) . ?
La1 O11 2.662(14) . ?
La1 O01W 2.665(11) 2_766 ?
La1 O02W 2.75(2) 2_766 ?
La1 O03W 2.91(2) . ?
O01W La1 2.665(11) 2_766 ?
O02W La1 2.75(2) 2_766 ?
O1 C11 1.375(10) . ?
C10 C16 1.506(18) . ?
C10 C42 1.543(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.371(19) . ?
C11 C16 1.406(19) . ?
C12 C13 1.39(2) . ?
C12 C20 1.55(2) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(18) . ?
C14 S1 1.776(14) . ?
C15 C16 1.394(17) . ?
C15 H15 0.9500 . ?
S1 O12 1.346(15) . ?
S1 O13 1.423(10) . ?
S1 O11 1.479(14) . ?
O2 C21 1.367(11) . ?
C20 C26 1.53(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.39(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.38(2) . ?
C22 C30 1.56(2) . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(2) . ?
C24 S2 1.752(17) . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
S2 O22 1.402(16) . ?
S2 O23 1.410(15) . ?
S2 O21 1.429(15) . ?
O3 C31 1.380(11) . ?
C30 C36 1.48(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.35(2) . ?
C31 C36 1.46(2) . ?
C32 C33 1.39(2) . ?
C32 C40 1.51(2) . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.43(2) . ?
C34 S3 1.779(17) . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
S3 O33 1.491(10) . ?
S3 O34 1.496(11) . ?
S3 O31 1.497(10) . ?
S3 O36 1.500(11) . ?
S3 O35 1.500(11) . ?
S3 O32 1.507(10) . ?
O4 C41 1.374(11) . ?
C40 C46 1.53(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.383(19) . ?
C41 C46 1.462(19) . ?
C42 C43 1.33(2) . ?
C43 C44 1.41(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(2) . ?
C44 S4 1.806(17) . ?
C45 C46 1.33(2) . ?
C45 H45 0.9500 . ?
S4 O43 1.350(15) . ?
S4 O41 1.416(16) . ?
S4 O42 1.66(2) . ?
P1 C111 1.757(12) . ?
P1 C141 1.763(12) . ?
P1 C131 1.773(11) . ?
P1 C121 1.791(12) . ?
C111 C116 1.396(16) . ?
C111 C112 1.434(16) . ?
C112 C113 1.401(18) . ?
C112 H112 0.9500 . ?
C113 C114 1.371(18) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.403(18) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.370(17) . ?
C121 C122 1.412(15) . ?
C122 C123 1.384(17) . ?
C122 H122 0.9500 . ?
C123 C124 1.394(18) . ?
C123 H123 0.9500 . ?
C124 C125 1.380(16) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(17) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.406(16) . ?
C131 C136 1.444(16) . ?
C132 C133 1.389(16) . ?
C132 H132 0.9500 . ?
C133 C134 1.402(19) . ?
C133 H133 0.9500 . ?
C134 C135 1.379(19) . ?
C134 H134 0.9500 . ?
C135 C136 1.369(17) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.367(17) . ?
C141 C142 1.464(17) . ?
C142 C143 1.347(17) . ?
C142 H142 0.9500 . ?
C143 C144 1.376(18) . ?
C143 H143 0.9500 . ?
C144 C145 1.364(18) . ?
C144 H144 0.9500 . ?
C145 C146 1.378(17) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C1A N1A 1.452(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
N1A C4A 1.330(11) . ?
N1A C2A 1.344(11) . ?
C2A N2A 1.330(11) . ?
C2A H2AA 0.9500 . ?
N2A C3A 1.32(3) . ?
N2A C5A 1.466(9) . ?
C3A C4A 1.338(12) . ?
C3A H3AA 0.9500 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.520(14) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.387(9) . ?
C6A C11A 1.399(9) . ?
C7A C8A 1.401(9) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.393(9) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.396(9) . ?
C9A O1A 1.409(9) . ?
C10A C11A 1.402(9) . ?
C10A H10C 0.9500 . ?
C11A H11A 0.9500 . ?
O1A C12A 1.415(9) . ?
C12A C13A 1.502(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.391(9) . ?
C13A C15B 1.397(9) . ?
C14A C15A 1.387(9) . ?
C14A H14A 0.9500 . ?
C15A C13B 1.396(9) . ?
C15A H15A 0.9500 . ?
C15B C14B 1.387(9) . ?
C15B H15B 0.9500 . ?
C14B C13B 1.387(9) . ?
C14B H14B 0.9500 . ?
C13B C12B 1.498(11) . ?
C12B O1B 1.413(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O1B C9B 1.404(9) . ?
C11B C6B 1.386(9) . ?
C11B C10B 1.400(9) . ?
C11B H11B 0.9500 . ?
C10B C9B 1.389(9) . ?
C10B H10D 0.9500 . ?
C9B C8B 1.394(9) . ?
C8B C7B 1.386(9) . ?
C8B H8BA 0.9500 . ?
C7B C6B 1.392(9) . ?
C7B H7BA 0.9500 . ?
C6B C5B 1.521(14) . ?
C5B N2B 1.461(9) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C4B N1B 1.337(11) . ?
C4B C3B 1.337(12) . ?
C4B H4BA 0.9500 . ?
C3B N2B 1.36(2) . ?
C3B H3BA 0.9500 . ?
N2B C2B 1.329(11) . ?
C2B N1B 1.337(11) . ?
C2B H2BA 0.9500 . ?
N1B C1B 1.461(10) . ?
C1B H1BA 0.9597 . ?
C1B H1BB 0.9599 . ?
C1B H1BC 0.9604 . ?
C1C N1C 1.461(10) . ?
C1C H1CA 0.9596 . ?
C1C H1CB 0.9601 . ?
C1C H1CC 0.9603 . ?
N1C C4C 1.336(8) . ?
N1C C2C 1.336(8) . ?
C2C N2C 1.337(8) . ?
C2C H2CA 0.9500 . ?
N2C C3C 1.336(8) . ?
N2C C5C 1.480(10) . ?
C3C C4C 1.337(8) . ?
C3C H3CA 0.9500 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.517(15) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C11C 1.380(10) . ?
C6C C7C 1.396(10) . ?
C7C C8C 1.386(9) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.393(9) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.397(9) . ?
C9C O1C 1.414(9) . ?
C10C C11C 1.394(9) . ?
C10C H10E 0.9500 . ?
C11C H11C 0.9500 . ?
O1C C12C 1.409(10) . ?
C12C C13C 1.495(12) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C15C 1.36(2) 2_757 ?
C13C C14C 1.403(10) . ?
C14C C15C 1.400(10) . ?
C14C H14C 0.9500 . ?
C15C C13C 1.36(2) 2_757 ?
C15C H15C 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
La1 La1 O02W 83.3(5) 2_766 . ?
La1 La1 O01W 72.9(3) 2_766 . ?
O02W La1 O01W 87.9(7) . . ?
La1 La1 O08W 112.8(5) 2_766 . ?
O02W La1 O08W 144.7(7) . . ?
O01W La1 O08W 69.0(6) . . ?
La1 La1 O11 145.1(3) 2_766 . ?
O02W La1 O11 80.1(5) . . ?
O01W La1 O11 76.0(4) . . ?
O08W La1 O11 68.9(6) . . ?
La1 La1 O01W 63.5(3) 2_766 2_766 ?
O02W La1 O01W 87.2(6) . 2_766 ?
O01W La1 O01W 136.4(2) . 2_766 ?
O08W La1 O01W 128.0(6) . 2_766 ?
O11 La1 O01W 144.9(4) . 2_766 ?
La1 La1 O02W 52.6(4) 2_766 2_766 ?
O02W La1 O02W 135.9(4) . 2_766 ?
O01W La1 O02W 79.8(5) . 2_766 ?
O08W La1 O02W 67.6(6) . 2_766 ?
O11 La1 O02W 135.4(5) . 2_766 ?
O01W La1 O02W 74.2(5) 2_766 2_766 ?
La1 La1 O03W 125.5(3) 2_766 . ?
O02W La1 O03W 129.3(7) . . ?
O01W La1 O03W 136.7(4) . . ?
O08W La1 O03W 67.7(6) . . ?
O11 La1 O03W 88.3(4) . . ?
O01W La1 O03W 74.8(4) 2_766 . ?
O02W La1 O03W 84.2(5) 2_766 . ?
La1 O01W La1 43.6(2) . 2_766 ?
La1 O02W La1 44.1(4) . 2_766 ?
C16 C10 C42 111.9(10) . . ?
C16 C10 H10A 109.2 . . ?
C42 C10 H10A 109.2 . . ?
C16 C10 H10B 109.2 . . ?
C42 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 O1 118.8(14) . . ?
C12 C11 C16 121.9(11) . . ?
O1 C11 C16 119.3(12) . . ?
C11 C12 C13 118.7(15) . . ?
C11 C12 C20 122.1(14) . . ?
C13 C12 C20 119.1(15) . . ?
C14 C13 C12 120.7(13) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.7(13) . . ?
C13 C14 S1 121.3(11) . . ?
C15 C14 S1 118.0(12) . . ?
C16 C15 C14 119.1(14) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 118.8(11) . . ?
C15 C16 C10 119.3(14) . . ?
C11 C16 C10 121.9(12) . . ?
O12 S1 O13 115.9(8) . . ?
O12 S1 O11 112.1(8) . . ?
O13 S1 O11 110.9(7) . . ?
O12 S1 C14 105.8(7) . . ?
O13 S1 C14 107.1(6) . . ?
O11 S1 C14 104.1(8) . . ?
S1 O11 La1 136.9(8) . . ?
C26 C20 C12 110.4(12) . . ?
C26 C20 H20A 109.6 . . ?
C12 C20 H20A 109.6 . . ?
C26 C20 H20B 109.6 . . ?
C12 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O2 C21 C26 119.2(14) . . ?
O2 C21 C22 119.2(14) . . ?
C26 C21 C22 121.6(12) . . ?
C23 C22 C21 117.2(14) . . ?
C23 C22 C30 121.1(15) . . ?
C21 C22 C30 121.4(13) . . ?
C24 C23 C22 121.9(16) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.6(15) . . ?
C23 C24 S2 120.3(13) . . ?
C25 C24 S2 120.9(13) . . ?
C26 C25 C24 122.5(15) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C21 117.9(14) . . ?
C25 C26 C20 121.8(15) . . ?
C21 C26 C20 120.2(14) . . ?
O22 S2 O23 114.6(10) . . ?
O22 S2 O21 115.4(12) . . ?
O23 S2 O21 107.2(10) . . ?
O22 S2 C24 106.3(9) . . ?
O23 S2 C24 105.3(9) . . ?
O21 S2 C24 107.3(8) . . ?
C36 C30 C22 114.8(15) . . ?
C36 C30 H30A 108.6 . . ?
C22 C30 H30A 108.6 . . ?
C36 C30 H30B 108.6 . . ?
C22 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 O3 121.8(15) . . ?
C32 C31 C36 120.5(13) . . ?
O3 C31 C36 117.7(15) . . ?
C31 C32 C33 122.3(16) . . ?
C31 C32 C40 123.2(14) . . ?
C33 C32 C40 114.5(16) . . ?
C32 C33 C34 118.0(18) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C33 C34 C35 120.9(16) . . ?
C33 C34 S3 118.7(13) . . ?
C35 C34 S3 120.4(11) . . ?
C36 C35 C34 120.1(15) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 118.0(17) . . ?
C35 C36 C30 122.2(16) . . ?
C31 C36 C30 119.8(15) . . ?
O33 S3 O31 114.6(6) . . ?
O34 S3 O36 113.8(7) . . ?
O34 S3 O35 114.0(7) . . ?
O36 S3 O35 113.7(7) . . ?
O33 S3 O32 113.8(6) . . ?
O31 S3 O32 113.3(6) . . ?
O33 S3 C34 104.5(6) . . ?
O34 S3 C34 104.6(7) . . ?
O31 S3 C34 105.0(6) . . ?
O36 S3 C34 104.6(7) . . ?
O35 S3 C34 104.8(6) . . ?
O32 S3 C34 104.2(6) . . ?
C32 C40 C46 110.6(10) . . ?
C32 C40 H40A 109.5 . . ?
C46 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
C46 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
O4 C41 C42 120.8(12) . . ?
O4 C41 C46 120.6(13) . . ?
C42 C41 C46 118.5(13) . . ?
C43 C42 C41 121.3(14) . . ?
C43 C42 C10 118.2(13) . . ?
C41 C42 C10 120.4(14) . . ?
C42 C43 C44 119.6(15) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 120.0(16) . . ?
C45 C44 S4 119.4(13) . . ?
C43 C44 S4 120.6(13) . . ?
C46 C45 C44 121.5(15) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C41 118.7(14) . . ?
C45 C46 C40 123.2(13) . . ?
C41 C46 C40 118.1(15) . . ?
O43 S4 O41 116.2(11) . . ?
O43 S4 O42 117.5(12) . . ?
O41 S4 O42 112.2(10) . . ?
O43 S4 C44 94.6(10) . . ?
O41 S4 C44 107.6(9) . . ?
O42 S4 C44 106.2(10) . . ?
C111 P1 C141 109.4(6) . . ?
C111 P1 C131 113.2(6) . . ?
C141 P1 C131 108.7(5) . . ?
C111 P1 C121 109.0(5) . . ?
C141 P1 C121 108.8(6) . . ?
C131 P1 C121 107.7(5) . . ?
C116 C111 C112 118.2(11) . . ?
C116 C111 P1 122.7(10) . . ?
C112 C111 P1 119.0(9) . . ?
C113 C112 C111 119.8(11) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C114 C113 C112 121.2(13) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 119.6(14) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 121.0(12) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C111 C116 C115 120.3(12) . . ?
C111 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C126 C121 C122 119.3(11) . . ?
C126 C121 P1 120.5(8) . . ?
C122 C121 P1 120.2(10) . . ?
C123 C122 C121 119.5(12) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
C122 C123 C124 120.7(11) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C125 C124 C123 118.9(11) . . ?
C125 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C124 C125 C126 120.9(12) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C121 C126 C125 120.7(10) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C132 C131 C136 117.8(10) . . ?
C132 C131 P1 119.9(9) . . ?
C136 C131 P1 122.2(9) . . ?
C133 C132 C131 120.6(11) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C132 C133 C134 120.2(12) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C135 C134 C133 119.8(12) . . ?
C135 C134 H134 120.1 . . ?
C133 C134 H134 120.1 . . ?
C136 C135 C134 121.4(12) . . ?
C136 C135 H135 119.3 . . ?
C134 C135 H135 119.3 . . ?
C135 C136 C131 120.1(11) . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C146 C141 C142 117.0(11) . . ?
C146 C141 P1 124.6(9) . . ?
C142 C141 P1 118.3(10) . . ?
C143 C142 C141 119.4(12) . . ?
C143 C142 H142 120.3 . . ?
C141 C142 H142 120.3 . . ?
C142 C143 C144 121.2(12) . . ?
C142 C143 H143 119.4 . . ?
C144 C143 H143 119.4 . . ?
C145 C144 C143 120.7(12) . . ?
C145 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C144 C145 C146 119.6(12) . . ?
C144 C145 H145 120.2 . . ?
C146 C145 H145 120.2 . . ?
C141 C146 C145 122.2(12) . . ?
C141 C146 H146 118.9 . . ?
C145 C146 H146 118.9 . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4A N1A C2A 112.6(16) . . ?
C4A N1A C1A 122.2(19) . . ?
C2A N1A C1A 125.2(17) . . ?
N2A C2A N1A 104.1(12) . . ?
N2A C2A H2AA 127.9 . . ?
N1A C2A H2AA 127.9 . . ?
C3A N2A C2A 109.2(15) . . ?
C3A N2A C5A 121.7(19) . . ?
C2A N2A C5A 128.9(17) . . ?
N2A C3A C4A 110(2) . . ?
N2A C3A H3AA 124.8 . . ?
C4A C3A H3AA 124.8 . . ?
N1A C4A C3A 103(2) . . ?
N1A C4A H4AA 128.3 . . ?
C3A C4A H4AA 128.3 . . ?
N2A C5A C6A 113.5(13) . . ?
N2A C5A H5AA 108.9 . . ?
C6A C5A H5AA 108.9 . . ?
N2A C5A H5AB 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
H5AA C5A H5AB 107.7 . . ?
C7A C6A C11A 119.0(12) . . ?
C7A C6A C5A 117.7(13) . . ?
C11A C6A C5A 122.4(14) . . ?
C6A C7A C8A 119.6(12) . . ?
C6A C7A H7AA 120.2 . . ?
C8A C7A H7AA 120.2 . . ?
C9A C8A C7A 119.7(12) . . ?
C9A C8A H8AA 120.2 . . ?
C7A C8A H8AA 120.2 . . ?
C8A C9A C10A 122.5(11) . . ?
C8A C9A O1A 116.3(10) . . ?
C10A C9A O1A 121.2(11) . . ?
C9A C10A C11A 115.8(14) . . ?
C9A C10A H10C 122.1 . . ?
C11A C10A H10C 122.1 . . ?
C6A C11A C10A 123.1(15) . . ?
C6A C11A H11A 118.4 . . ?
C10A C11A H11A 118.4 . . ?
C9A O1A C12A 118.6(9) . . ?
O1A C12A C13A 107.3(10) . . ?
O1A C12A H12A 110.2 . . ?
C13A C12A H12A 110.2 . . ?
O1A C12A H12B 110.2 . . ?
C13A C12A H12B 110.2 . . ?
H12A C12A H12B 108.5 . . ?
C14A C13A C15B 118.9(10) . . ?
C14A C13A C12A 123.5(10) . . ?
C15B C13A C12A 117.6(10) . . ?
C15A C14A C13A 121.6(10) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14A C15A C13B 119.8(10) . . ?
C14A C15A H15A 120.1 . . ?
C13B C15A H15A 120.1 . . ?
C14B C15B C13A 118.8(10) . . ?
C14B C15B H15B 120.6 . . ?
C13A C15B H15B 120.6 . . ?
C13B C14B C15B 122.7(10) . . ?
C13B C14B H14B 118.6 . . ?
C15B C14B H14B 118.6 . . ?
C14B C13B C15A 118.0(9) . . ?
C14B C13B C12B 120.1(9) . . ?
C15A C13B C12B 121.8(10) . . ?
O1B C12B C13B 106.2(10) . . ?
O1B C12B H12C 110.5 . . ?
C13B C12B H12C 110.5 . . ?
O1B C12B H12D 110.5 . . ?
C13B C12B H12D 110.5 . . ?
H12C C12B H12D 108.7 . . ?
C9B O1B C12B 118.4(9) . . ?
C6B C11B C10B 119.0(14) . . ?
C6B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
C9B C10B C11B 119.2(13) . . ?
C9B C10B H10D 120.4 . . ?
C11B C10B H10D 120.4 . . ?
C10B C9B C8B 121.2(11) . . ?
C10B C9B O1B 123.2(11) . . ?
C8B C9B O1B 115.5(10) . . ?
C7B C8B C9B 119.6(12) . . ?
C7B C8B H8BA 120.2 . . ?
C9B C8B H8BA 120.2 . . ?
C8B C7B C6B 119.1(13) . . ?
C8B C7B H7BA 120.4 . . ?
C6B C7B H7BA 120.4 . . ?
C11B C6B C7B 121.8(12) . . ?
C11B C6B C5B 116.4(13) . . ?
C7B C6B C5B 121.8(13) . . ?
N2B C5B C6B 111.2(10) . . ?
N2B C5B H5BA 109.4 . . ?
C6B C5B H5BA 109.4 . . ?
N2B C5B H5BB 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
H5BA C5B H5BB 108.0 . . ?
N1B C4B C3B 100.9(19) . . ?
N1B C4B H4BA 129.6 . . ?
C3B C4B H4BA 129.6 . . ?
C4B C3B N2B 111.5(18) . . ?
C4B C3B H3BA 124.2 . . ?
N2B C3B H3BA 124.2 . . ?
C2B N2B C3B 108.5(15) . . ?
C2B N2B C5B 124.9(18) . . ?
C3B N2B C5B 126.6(17) . . ?
N2B C2B N1B 103.1(17) . . ?
N2B C2B H2BA 128.5 . . ?
N1B C2B H2BA 128.5 . . ?
C4B N1B C2B 116.0(19) . . ?
C4B N1B C1B 127(3) . . ?
C2B N1B C1B 117(3) . . ?
N1B C1B H1BA 110.0 . . ?
N1B C1B H1BB 110.5 . . ?
H1BA C1B H1BB 109.7 . . ?
N1B C1B H1BC 109.7 . . ?
H1BA C1B H1BC 108.2 . . ?
H1BB C1B H1BC 108.7 . . ?
N1C C1C H1CA 111.1 . . ?
N1C C1C H1CB 109.0 . . ?
H1CA C1C H1CB 110.5 . . ?
N1C C1C H1CC 108.8 . . ?
H1CA C1C H1CC 110.0 . . ?
H1CB C1C H1CC 107.4 . . ?
C4C N1C C2C 108.0 . . ?
C4C N1C C1C 122(3) . . ?
C2C N1C C1C 130(3) . . ?
N1C C2C N2C 108.0 . . ?
N1C C2C H2CA 126.0 . . ?
N2C C2C H2CA 126.0 . . ?
C3C N2C C2C 108.0 . . ?
C3C N2C C5C 129.2(18) . . ?
C2C N2C C5C 122.8(18) . . ?
N2C C3C C4C 108.0 . . ?
N2C C3C H3CA 126.0 . . ?
C4C C3C H3CA 126.0 . . ?
N1C C4C C3C 108.0 . . ?
N1C C4C H4CA 126.0 . . ?
C3C C4C H4CA 126.0 . . ?
N2C C5C C6C 117.5(14) . . ?
N2C C5C H5CA 107.9 . . ?
C6C C5C H5CA 107.9 . . ?
N2C C5C H5CB 107.9 . . ?
C6C C5C H5CB 107.9 . . ?
H5CA C5C H5CB 107.2 . . ?
C11C C6C C7C 115.2(14) . . ?
C11C C6C C5C 120.1(16) . . ?
C7C C6C C5C 123.7(15) . . ?
C8C C7C C6C 122.3(14) . . ?
C8C C7C H7CA 118.9 . . ?
C6C C7C H7CA 118.9 . . ?
C7C C8C C9C 120.1(12) . . ?
C7C C8C H8CA 120.0 . . ?
C9C C8C H8CA 120.0 . . ?
C8C C9C C10C 120.0(11) . . ?
C8C C9C O1C 115.8(10) . . ?
C10C C9C O1C 124.1(11) . . ?
C11C C10C C9C 116.9(13) . . ?
C11C C10C H10E 121.6 . . ?
C9C C10C H10E 121.6 . . ?
C6C C11C C10C 125.4(14) . . ?
C6C C11C H11C 117.3 . . ?
C10C C11C H11C 117.3 . . ?
C12C O1C C9C 115.3(12) . . ?
O1C C12C C13C 106.8(11) . . ?
O1C C12C H12E 110.4 . . ?
C13C C12C H12E 110.4 . . ?
O1C C12C H12F 110.4 . . ?
C13C C12C H12F 110.4 . . ?
H12E C12C H12F 108.6 . . ?
C15C C13C C14C 118.9(11) 2_757 . ?
C15C C13C C12C 124.5(12) 2_757 . ?
C14C C13C C12C 116.5(12) . . ?
C15C C14C C13C 119.9(16) . . ?
C15C C14C H14C 120.1 . . ?
C13C C14C H14C 120.1 . . ?
C13C C15C C14C 121.2(14) 2_757 . ?
C13C C15C H15C 119.4 2_757 . ?
C14C C15C H15C 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 178.7(11) . . . . ?
C16 C11 C12 C13 -2.7(18) . . . . ?
O1 C11 C12 C20 -3.0(18) . . . . ?
C16 C11 C12 C20 175.6(12) . . . . ?
C11 C12 C13 C14 -0.1(18) . . . . ?
C20 C12 C13 C14 -178.4(12) . . . . ?
C12 C13 C14 C15 0.2(19) . . . . ?
C12 C13 C14 S1 -178.8(9) . . . . ?
C13 C14 C15 C16 2.5(18) . . . . ?
S1 C14 C15 C16 -178.5(9) . . . . ?
C14 C15 C16 C11 -5.2(17) . . . . ?
C14 C15 C16 C10 174.8(11) . . . . ?
C12 C11 C16 C15 5.4(18) . . . . ?
O1 C11 C16 C15 -176.0(11) . . . . ?
C12 C11 C16 C10 -174.6(11) . . . . ?
O1 C11 C16 C10 4.0(17) . . . . ?
C42 C10 C16 C15 -86.3(15) . . . . ?
C42 C10 C16 C11 93.7(15) . . . . ?
C13 C14 S1 O12 110.0(12) . . . . ?
C15 C14 S1 O12 -69.1(12) . . . . ?
C13 C14 S1 O13 -125.9(11) . . . . ?
C15 C14 S1 O13 55.1(12) . . . . ?
C13 C14 S1 O11 -8.4(13) . . . . ?
C15 C14 S1 O11 172.6(11) . . . . ?
O12 S1 O11 La1 116.4(12) . . . . ?
O13 S1 O11 La1 -14.9(13) . . . . ?
C14 S1 O11 La1 -129.7(10) . . . . ?
C11 C12 C20 C26 -95.5(17) . . . . ?
C13 C12 C20 C26 82.7(17) . . . . ?
O2 C21 C22 C23 -178.0(16) . . . . ?
C26 C21 C22 C23 3(3) . . . . ?
O2 C21 C22 C30 -4(3) . . . . ?
C26 C21 C22 C30 177.0(16) . . . . ?
C21 C22 C23 C24 -6(3) . . . . ?
C30 C22 C23 C24 179.6(18) . . . . ?
C22 C23 C24 C25 7(3) . . . . ?
C22 C23 C24 S2 -177.9(16) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
S2 C24 C25 C26 -179.2(13) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C24 C25 C26 C20 178.2(16) . . . . ?
O2 C21 C26 C25 -179.3(14) . . . . ?
C22 C21 C26 C25 0(2) . . . . ?
O2 C21 C26 C20 3(2) . . . . ?
C22 C21 C26 C20 -177.8(15) . . . . ?
C12 C20 C26 C25 -91.1(18) . . . . ?
C12 C20 C26 C21 86.2(19) . . . . ?
C23 C24 S2 O22 149.9(18) . . . . ?
C25 C24 S2 O22 -35.0(19) . . . . ?
C23 C24 S2 O23 -88.1(18) . . . . ?
C25 C24 S2 O23 87.0(17) . . . . ?
C23 C24 S2 O21 26(2) . . . . ?
C25 C24 S2 O21 -159.1(16) . . . . ?
C23 C22 C30 C36 86(2) . . . . ?
C21 C22 C30 C36 -87(2) . . . . ?
O3 C31 C32 C33 -178.4(13) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
O3 C31 C32 C40 1(2) . . . . ?
C36 C31 C32 C40 -178.3(13) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C40 C32 C33 C34 177.5(12) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C32 C33 C34 S3 -179.2(11) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
S3 C34 C35 C36 179.5(11) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
C34 C35 C36 C30 -177.9(14) . . . . ?
C32 C31 C36 C35 -2(2) . . . . ?
O3 C31 C36 C35 178.8(13) . . . . ?
C32 C31 C36 C30 178.2(14) . . . . ?
O3 C31 C36 C30 -1(2) . . . . ?
C22 C30 C36 C35 -94.0(18) . . . . ?
C22 C30 C36 C31 86.0(18) . . . . ?
C33 C34 S3 O33 179.7(12) . . . . ?
C35 C34 S3 O33 -2.8(13) . . . . ?
C33 C34 S3 O34 -92.2(19) . . . . ?
C35 C34 S3 O34 85.3(18) . . . . ?
C33 C34 S3 O31 -59.4(13) . . . . ?
C35 C34 S3 O31 118.2(12) . . . . ?
C33 C34 S3 O36 147.9(19) . . . . ?
C35 C34 S3 O36 -34.6(19) . . . . ?
C33 C34 S3 O35 28.0(19) . . . . ?
C35 C34 S3 O35 -154.5(18) . . . . ?
C33 C34 S3 O32 60.0(13) . . . . ?
C35 C34 S3 O32 -122.4(12) . . . . ?
C31 C32 C40 C46 -86.6(19) . . . . ?
C33 C32 C40 C46 92.9(16) . . . . ?
O4 C41 C42 C43 176.1(13) . . . . ?
C46 C41 C42 C43 1(2) . . . . ?
O4 C41 C42 C10 -6.9(19) . . . . ?
C46 C41 C42 C10 177.8(11) . . . . ?
C16 C10 C42 C43 89.7(17) . . . . ?
C16 C10 C42 C41 -87.4(15) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C10 C42 C43 C44 -179.9(13) . . . . ?
C42 C43 C44 C45 6(3) . . . . ?
C42 C43 C44 S4 -175.1(12) . . . . ?
C43 C44 C45 C46 -8(3) . . . . ?
S4 C44 C45 C46 173.7(13) . . . . ?
C44 C45 C46 C41 5(2) . . . . ?
C44 C45 C46 C40 -177.0(14) . . . . ?
O4 C41 C46 C45 -177.3(13) . . . . ?
C42 C41 C46 C45 -2(2) . . . . ?
O4 C41 C46 C40 4.9(19) . . . . ?
C42 C41 C46 C40 -179.7(12) . . . . ?
C32 C40 C46 C45 -90.2(19) . . . . ?
C32 C40 C46 C41 87.5(16) . . . . ?
C45 C44 S4 O43 62.4(17) . . . . ?
C43 C44 S4 O43 -116.4(16) . . . . ?
C45 C44 S4 O41 -178.3(15) . . . . ?
C43 C44 S4 O41 2.9(18) . . . . ?
C45 C44 S4 O42 -58.0(17) . . . . ?
C43 C44 S4 O42 123.3(15) . . . . ?
C141 P1 C111 C116 -19.7(11) . . . . ?
C131 P1 C111 C116 -141.0(9) . . . . ?
C121 P1 C111 C116 99.1(10) . . . . ?
C141 P1 C111 C112 161.1(8) . . . . ?
C131 P1 C111 C112 39.8(10) . . . . ?
C121 P1 C111 C112 -80.1(9) . . . . ?
C116 C111 C112 C113 1.1(15) . . . . ?
P1 C111 C112 C113 -179.6(8) . . . . ?
C111 C112 C113 C114 -1.9(17) . . . . ?
C112 C113 C114 C115 2.0(17) . . . . ?
C113 C114 C115 C116 -1.3(17) . . . . ?
C112 C111 C116 C115 -0.5(15) . . . . ?
P1 C111 C116 C115 -179.7(8) . . . . ?
C114 C115 C116 C111 0.5(16) . . . . ?
C111 P1 C121 C126 155.4(9) . . . . ?
C141 P1 C121 C126 -85.4(10) . . . . ?
C131 P1 C121 C126 32.2(11) . . . . ?
C111 P1 C121 C122 -26.0(11) . . . . ?
C141 P1 C121 C122 93.2(10) . . . . ?
C131 P1 C121 C122 -149.2(9) . . . . ?
C126 C121 C122 C123 2.0(17) . . . . ?
P1 C121 C122 C123 -176.6(9) . . . . ?
C121 C122 C123 C124 -3.5(18) . . . . ?
C122 C123 C124 C125 2.1(19) . . . . ?
C123 C124 C125 C126 1(2) . . . . ?
C122 C121 C126 C125 1.0(17) . . . . ?
P1 C121 C126 C125 179.5(10) . . . . ?
C124 C125 C126 C121 -2.4(19) . . . . ?
C111 P1 C131 C132 -70.4(11) . . . . ?
C141 P1 C131 C132 167.8(10) . . . . ?
C121 P1 C131 C132 50.2(11) . . . . ?
C111 P1 C131 C136 106.3(11) . . . . ?
C141 P1 C131 C136 -15.4(12) . . . . ?
C121 P1 C131 C136 -133.1(10) . . . . ?
C136 C131 C132 C133 2.6(19) . . . . ?
P1 C131 C132 C133 179.5(10) . . . . ?
C131 C132 C133 C134 -1(2) . . . . ?
C132 C133 C134 C135 -1(2) . . . . ?
C133 C134 C135 C136 2(2) . . . . ?
C134 C135 C136 C131 0(2) . . . . ?
C132 C131 C136 C135 -2.2(19) . . . . ?
P1 C131 C136 C135 -179.0(10) . . . . ?
C111 P1 C141 C146 127.3(10) . . . . ?
C131 P1 C141 C146 -108.6(10) . . . . ?
C121 P1 C141 C146 8.4(12) . . . . ?
C111 P1 C141 C142 -48.5(9) . . . . ?
C131 P1 C141 C142 75.5(10) . . . . ?
C121 P1 C141 C142 -167.5(8) . . . . ?
C146 C141 C142 C143 3.1(16) . . . . ?
P1 C141 C142 C143 179.3(9) . . . . ?
C141 C142 C143 C144 -0.9(18) . . . . ?
C142 C143 C144 C145 -0.4(18) . . . . ?
C143 C144 C145 C146 -0.4(18) . . . . ?
C142 C141 C146 C145 -4.0(17) . . . . ?
P1 C141 C146 C145 -179.9(9) . . . . ?
C144 C145 C146 C141 2.7(18) . . . . ?
C4A N1A C2A N2A -6(2) . . . . ?
C1A N1A C2A N2A 178(2) . . . . ?
N1A C2A N2A C3A 4(2) . . . . ?
N1A C2A N2A C5A 178.6(15) . . . . ?
C2A N2A C3A C4A 0(3) . . . . ?
C5A N2A C3A C4A -175.6(19) . . . . ?
C2A N1A C4A C3A 6(3) . . . . ?
C1A N1A C4A C3A -178(2) . . . . ?
N2A C3A C4A N1A -3(3) . . . . ?
C3A N2A C5A C6A -84(3) . . . . ?
C2A N2A C5A C6A 101(2) . . . . ?
N2A C5A C6A C7A 137.2(18) . . . . ?
N2A C5A C6A C11A -54(3) . . . . ?
C11A C6A C7A C8A -2(3) . . . . ?
C5A C6A C7A C8A 167.0(16) . . . . ?
C6A C7A C8A C9A 1(2) . . . . ?
C7A C8A C9A C10A 4(2) . . . . ?
C7A C8A C9A O1A -177.5(12) . . . . ?
C8A C9A C10A C11A -6(3) . . . . ?
O1A C9A C10A C11A 175.2(17) . . . . ?
C7A C6A C11A C10A 0(3) . . . . ?
C5A C6A C11A C10A -169(2) . . . . ?
C9A C10A C11A C6A 4(3) . . . . ?
C8A C9A O1A C12A 167.2(13) . . . . ?
C10A C9A O1A C12A -14(2) . . . . ?
C9A O1A C12A C13A 180.0(11) . . . . ?
O1A C12A C13A C14A 107.1(15) . . . . ?
O1A C12A C13A C15B -72.1(16) . . . . ?
C15B C13A C14A C15A 3(2) . . . . ?
C12A C13A C14A C15A -175.9(13) . . . . ?
C13A C14A C15A C13B -4(2) . . . . ?
C14A C13A C15B C14B -2(2) . . . . ?
C12A C13A C15B C14B 177.7(12) . . . . ?
C13A C15B C14B C13B 1(2) . . . . ?
C15B C14B C13B C15A -2(2) . . . . ?
C15B C14B C13B C12B 178.0(13) . . . . ?
C14A C15A C13B C14B 3(2) . . . . ?
C14A C15A C13B C12B -176.4(12) . . . . ?
C14B C13B C12B O1B -79.5(15) . . . . ?
C15A C13B C12B O1B 100.3(15) . . . . ?
C13B C12B O1B C9B 171.0(10) . . . . ?
C6B C11B C10B C9B -2(2) . . . . ?
C11B C10B C9B C8B 2(2) . . . . ?
C11B C10B C9B O1B -175.9(13) . . . . ?
C12B O1B C9B C10B -11.0(18) . . . . ?
C12B O1B C9B C8B 171.4(11) . . . . ?
C10B C9B C8B C7B 1(2) . . . . ?
O1B C9B C8B C7B 178.3(12) . . . . ?
C9B C8B C7B C6B -2(2) . . . . ?
C10B C11B C6B C7B 0(2) . . . . ?
C10B C11B C6B C5B 178.8(13) . . . . ?
C8B C7B C6B C11B 2(2) . . . . ?
C8B C7B C6B C5B -176.5(13) . . . . ?
C11B C6B C5B N2B 93.0(18) . . . . ?
C7B C6B C5B N2B -88.4(19) . . . . ?
N1B C4B C3B N2B 0.0(6) . . . . ?
C4B C3B N2B C2B 0.2(7) . . . . ?
C4B C3B N2B C5B 179.3(5) . . . . ?
C6B C5B N2B C2B 104.2(15) . . . . ?
C6B C5B N2B C3B -74.7(16) . . . . ?
C3B N2B C2B N1B -0.3(5) . . . . ?
C5B N2B C2B N1B -179.5(5) . . . . ?
C3B C4B N1B C2B -0.3(5) . . . . ?
C3B C4B N1B C1B 179.9(3) . . . . ?
N2B C2B N1B C4B 0.4(4) . . . . ?
N2B C2B N1B C1B -179.7(2) . . . . ?
C4C N1C C2C N2C 0.0 . . . . ?
C1C N1C C2C N2C 180.00(15) . . . . ?
N1C C2C N2C C3C 0.0 . . . . ?
N1C C2C N2C C5C 180.0(4) . . . . ?
C2C N2C C3C C4C 0.0 . . . . ?
C5C N2C C3C C4C -180.0(4) . . . . ?
C2C N1C C4C C3C 0.0 . . . . ?
C1C N1C C4C C3C -179.99(13) . . . . ?
N2C C3C C4C N1C 0.0 . . . . ?
C3C N2C C5C C6C 62(2) . . . . ?
C2C N2C C5C C6C -118(2) . . . . ?
N2C C5C C6C C11C -95(3) . . . . ?
N2C C5C C6C C7C 74(3) . . . . ?
C11C C6C C7C C8C -2(3) . . . . ?
C5C C6C C7C C8C -171.2(17) . . . . ?
C6C C7C C8C C9C 2(3) . . . . ?
C7C C8C C9C C10C -3(2) . . . . ?
C7C C8C C9C O1C -179.3(15) . . . . ?
C8C C9C C10C C11C 4(2) . . . . ?
O1C C9C C10C C11C 179.8(15) . . . . ?
C7C C6C C11C C10C 3(3) . . . . ?
C5C C6C C11C C10C 172.7(17) . . . . ?
C9C C10C C11C C6C -4(3) . . . . ?
C8C C9C O1C C12C -168.6(14) . . . . ?
C10C C9C O1C C12C 16(2) . . . . ?
C9C O1C C12C C13C 160.7(14) . . . . ?
O1C C12C C13C C15C 11(2) . . . 2_757 ?
O1C C12C C13C C14C -167.0(19) . . . . ?
C15C C13C C14C C15C 0(3) 2_757 . . . ?
C12C C13C C14C C15C 178.1(19) . . . . ?
C13C C14C C15C C13C 0(4) . . . 2_757 ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_140512b
_database_code_depnum_ccdc_archive 'CCDC 1038272'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

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


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C28 H19 O16 S4, C28 H35 Gd O24 S4, Gd H16 O8, 2(C36 H44 N4 O2), 2(C24 H20 P), 13(H2 O)'
_chemical_formula_sum            'C140 H180 Gd2 N4 O63 P2 S8'
_chemical_formula_weight         3559.79

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                   14.0820(2)
_cell_length_b                   19.2969(4)
_cell_length_c                   30.2780(8)
_cell_angle_alpha                86.912(2)
_cell_angle_beta                 79.794(2)
_cell_angle_gamma                78.073(2)
_cell_volume                     7921.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    18793
_cell_measurement_theta_min      3.246
_cell_measurement_theta_max      67.128
_diffrn_orient_matrix_UB_11      0.0279892
_diffrn_orient_matrix_UB_12      -0.0806946
_diffrn_orient_matrix_UB_13      0.0076071
_diffrn_orient_matrix_UB_21      0.0267672
_diffrn_orient_matrix_UB_22      -0.0103486
_diffrn_orient_matrix_UB_23      -0.0511234
_diffrn_orient_matrix_UB_31      0.1066398
_diffrn_orient_matrix_UB_32      0.0063537
_diffrn_orient_matrix_UB_33      0.0014887

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             3676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0417 -0.0000 1.0000 0.0001 -0.0807 -0.0104 0.0064
0 -1 0 0.0371 0.0000 -1.0000 -0.0001 0.0807 0.0104 -0.0064
2 -1 1 0.1764 2.0000 -0.9999 0.9999 0.1443 0.0128 0.2084
0 0 1 0.0555 -0.0000 0.0000 1.0000 0.0076 -0.0511 0.0015
0 0 -1 0.0401 0.0000 -0.0000 -1.0000 -0.0076 0.0511 -0.0015
-3 1 0 0.2101 -3.0000 0.9999 0.0001 -0.1646 -0.0907 -0.3136
0 1 -1 0.0431 0.0000 1.0000 -0.9999 -0.0883 0.0408 0.0049
0 -1 1 0.0524 -0.0000 -1.0000 0.9999 0.0883 -0.0408 -0.0049
_exptl_absorpt_coefficient_mu    7.324
_shelx_estimated_absorpt_T_min   0.127
_shelx_estimated_absorpt_T_max   0.559
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            85797
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         67.354
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             28178
_reflns_number_gt                22675
_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.

Some major structure components have partial site occupation parameters.
They were refined isotropically. A number of constraints and restraints
were employed during refinement to keep chemical integrity of the compound.
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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.1900P)²+84.6000P] 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         28178
_refine_ls_number_parameters     1917
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1450
_refine_ls_wR_factor_ref         0.3824
_refine_ls_wR_factor_gt          0.3709
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.016
_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 0.97674(6) 0.43945(4) 0.27344(3) 0.0676(3) Uani 1 1 d . . . . .
Gd2 Gd 0.60419(11) 0.45097(5) 0.12077(3) 0.0974(4) Uani 1 1 d . . . . .
O01W O 0.4315(16) 0.6698(12) 0.2123(7) 0.076(4) Uiso 0.5 1 d . . P A 1
O01' O 0.4360(16) 0.6371(12) 0.2146(7) 0.076(4) Uiso 0.5 1 d . . P B 2
O02W O 0.9096(16) 0.6354(11) 0.1735(7) 0.194(10) Uani 1 1 d . . . . .
O03W O 0.4316(16) 0.5338(14) 0.1248(11) 0.222(12) Uani 1 1 d . . . . .
O04W O 0.5535(17) 0.5698(12) 0.4832(8) 0.140(7) Uiso 0.75 1 d . . P C 1
O04' O 0.600(5) 0.528(4) 0.535(2) 0.140(7) Uiso 0.25 1 d . . P D 2
O05W O 0.3144(16) 0.3801(17) 0.2647(10) 0.231(12) Uani 1 1 d . . . . .
O06W O 1.072(5) 0.607(4) 0.081(2) 0.216(16) Uiso 0.5 1 d . . P E 1
O06' O 1.064(5) 0.590(4) 0.061(2) 0.216(16) Uiso 0.5 1 d . . P F 2
O07W O 1.105(3) 0.2562(19) 0.1101(12) 0.144(8) Uiso 0.5 1 d . . P G 1
O07' O 1.218(3) 0.2466(19) 0.1093(12) 0.144(8) Uiso 0.5 1 d . . P H 2
O08W O 1.016(3) 0.6977(18) 0.1336(13) 0.274(16) Uani 1 1 d . . . . .
O09W O 1.234(4) 0.370(3) 0.1516(17) 0.192(13) Uiso 0.5 1 d . . P I 1
O09' O 1.206(4) 0.324(3) 0.1554(17) 0.192(13) Uiso 0.5 1 d . . P J 2
O10W O 1.267(3) 0.516(2) 0.1907(13) 0.148(8) Uiso 0.5 1 d . . P K 1
O10' O 1.165(3) 0.521(2) 0.2143(13) 0.148(8) Uiso 0.5 1 d . . P L 2
O11W O 0.9717(8) 0.3876(7) 0.3485(3) 0.089(3) Uani 1 1 d . . . . .
O12W O 1.1240(9) 0.3498(7) 0.2756(5) 0.109(4) Uani 1 1 d . . . . .
O13W O 1.0757(11) 0.4337(8) 0.2016(5) 0.125(5) Uani 1 1 d . U . . .
O14W O 0.8465(16) 0.4651(11) 0.2307(7) 0.077(4) Uiso 0.5 1 d D . P M 1
O14' O 0.8765(16) 0.4912(11) 0.2152(7) 0.077(4) Uiso 0.5 1 d D . P M 2
O15W O 0.8460(9) 0.5136(8) 0.3251(4) 0.108(4) Uani 1 1 d . U . . .
O16W O 1.0948(8) 0.4897(6) 0.3051(4) 0.093(3) Uani 1 1 d . . . . .
O17W O 0.9737(9) 0.5648(7) 0.2509(5) 0.109(4) Uani 1 1 d . . . . .
O18W O 0.816(5) 0.401(3) 0.2977(16) 0.227(16) Uiso 0.5 1 d D . P M 1
O18' O 0.808(5) 0.441(3) 0.2822(17) 0.227(16) Uiso 0.5 1 d D . P M 2
O19W O 0.5149(8) 0.6812(6) 0.1255(4) 0.086(3) Uani 1 1 d . . . . .
O20W O 1.1717(15) 0.2376(10) 0.2272(7) 0.157(6) Uani 1 1 d . . . . .
O21W O 0.7329(10) 0.4157(7) 0.0577(5) 0.116(4) Uani 1 1 d . . . . .
O22W O 0.5599(14) 0.3538(9) 0.0872(5) 0.135(5) Uani 1 1 d . U . . .
O23W O 0.6486(10) 0.3439(7) 0.1654(5) 0.112(4) Uani 1 1 d . . . . .
O24W O 0.7624(13) 0.4465(9) 0.1451(6) 0.138(5) Uani 1 1 d . U . . .
O25W O 0.5417(10) 0.4906(10) 0.0536(6) 0.137(6) Uani 1 1 d . . . . .
O26W O 0.6501(10) 0.5614(5) 0.0981(4) 0.101(4) Uani 1 1 d . . . . .
O27W O 0.5725(10) 0.5192(6) 0.1874(4) 0.100(4) Uani 1 1 d . . . . .
O28W O 0.4514(14) 0.4181(11) 0.1711(7) 0.162(6) Uani 1 1 d . U . . .
O29W O 0.5691(16) 0.5845(12) -0.0108(7) 0.084(5) Uiso 0.5 1 d . . P N 1
O30W O 0.637(2) 0.5361(14) -0.0298(9) 0.105(7) Uiso 0.5 1 d . . P O 2
O1 O 0.7714(7) 0.0634(5) 0.3369(3) 0.081(3) Uani 1 1 d . . . . .
C10 C 0.7339(10) 0.0740(7) 0.2468(5) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.7430 0.0277 0.2629 0.085 Uiso 1 1 calc R U . . .
H10B H 0.7614 0.0656 0.2147 0.085 Uiso 1 1 calc R U . . .
C11 C 0.8038(8) 0.1153(7) 0.3101(5) 0.065(3) Uani 1 1 d . . . . .
C12 C 0.8490(8) 0.1610(8) 0.3269(5) 0.071(4) Uani 1 1 d . . . . .
C13 C 0.8844(9) 0.2138(9) 0.2992(5) 0.078(4) Uani 1 1 d . . . . .
H13 H 0.9190 0.2441 0.3108 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8697(10) 0.2225(8) 0.2552(5) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.8236(9) 0.1767(7) 0.2380(4) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.8145 0.1819 0.2076 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7891(9) 0.1213(7) 0.2651(4) 0.065(3) Uani 1 1 d . . . . .
S1 S 0.9041(3) 0.2928(2) 0.22138(16) 0.0938(13) Uani 1 1 d . . . . .
O11 O 0.9503(9) 0.3321(7) 0.2474(5) 0.103(3) Uani 1 1 d . U . . .
O12 O 0.9717(13) 0.2624(9) 0.1867(6) 0.145(5) Uani 1 1 d . U . . .
O13 O 0.8120(10) 0.3376(8) 0.2128(4) 0.109(4) Uani 1 1 d . . . . .
O2 O 0.6793(7) 0.1316(5) 0.4237(3) 0.074(2) Uani 1 1 d . . . . .
C20 C 0.8582(9) 0.1600(10) 0.3762(5) 0.090(5) Uani 1 1 d . . . . .
H20A H 0.9236 0.1687 0.3792 0.107 Uiso 1 1 calc R U . . .
H20B H 0.8517 0.1131 0.3899 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6877(8) 0.2005(7) 0.4205(4) 0.062(3) Uani 1 1 d . . . . .
C22 C 0.6071(8) 0.2539(7) 0.4389(4) 0.056(3) Uani 1 1 d . . . . .
C23 C 0.6200(10) 0.3219(8) 0.4375(4) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.5667 0.3589 0.4488 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7124(10) 0.3377(9) 0.4193(4) 0.088(5) Uani 1 1 d D . . . .
C25 C 0.7880(11) 0.2845(9) 0.4014(5) 0.079(4) Uani 1 1 d . U . . .
H25 H 0.8501 0.2957 0.3894 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7771(8) 0.2177(9) 0.4003(4) 0.071(4) Uani 1 1 d . . . . .
S2 S 0.7289(4) 0.4245(3) 0.42032(19) 0.1282(19) Uani 1 1 d D U . . .
O21 O 0.6844(16) 0.4501(9) 0.4639(5) 0.127(4) Uiso 0.5 1 d D . P P 1
O22 O 0.8321(10) 0.4217(9) 0.4141(8) 0.127(4) Uiso 0.5 1 d D . P P 1
O23 O 0.6862(16) 0.4634(8) 0.3863(6) 0.127(4) Uiso 0.5 1 d D . P P 1
O24 O 0.6525(14) 0.4615(8) 0.4523(6) 0.127(4) Uiso 0.5 1 d D . P P 2
O25 O 0.8230(11) 0.4225(9) 0.4304(8) 0.127(4) Uiso 0.5 1 d D . P P 2
O26 O 0.7211(17) 0.4542(9) 0.3768(5) 0.127(4) Uiso 0.5 1 d D . P P 2
O3 O 0.5165(6) 0.1278(4) 0.3997(3) 0.067(2) Uani 1 1 d . . . . .
C30 C 0.5122(8) 0.2351(6) 0.4607(4) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.4823 0.2671 0.4861 0.067 Uiso 1 1 calc R U . . .
H30B H 0.5253 0.1861 0.4730 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4475(8) 0.1853(6) 0.3987(4) 0.055(3) Uani 1 1 d . . . . .
C32 C 0.3807(9) 0.1920(7) 0.3694(4) 0.064(3) Uani 1 1 d . . . . .
C33 C 0.3103(8) 0.2503(8) 0.3690(4) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.2666 0.2543 0.3480 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2995(8) 0.3049(7) 0.3982(4) 0.062(3) Uani 1 1 d . . . . .
C35 C 0.3685(8) 0.3011(6) 0.4275(4) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.3662 0.3397 0.4461 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4389(8) 0.2404(6) 0.4282(4) 0.052(3) Uani 1 1 d . . . . .
S3 S 0.2043(3) 0.3796(3) 0.39802(13) 0.0956(14) Uani 1 1 d . U . . .
O31 O 0.2036(11) 0.4198(8) 0.4353(5) 0.124(4) Uani 1 1 d . U . . .
O32 O 0.2249(9) 0.4157(7) 0.3550(4) 0.104(4) Uani 1 1 d . . . . .
O33 O 0.1108(9) 0.3515(8) 0.4028(5) 0.113(4) Uani 1 1 d . U . . .
O4 O 0.5915(7) 0.0681(5) 0.3273(3) 0.076(2) Uani 1 1 d . . . . .
C40 C 0.3880(10) 0.1297(8) 0.3392(5) 0.077(4) Uani 1 1 d . . . . .
H40A H 0.3218 0.1289 0.3326 0.092 Uiso 1 1 calc R U . . .
H40B H 0.4109 0.0849 0.3552 0.092 Uiso 1 1 calc R U . . .
C41 C 0.5585(9) 0.1011(6) 0.2922(4) 0.059(3) Uani 1 1 d . . . . .
C42 C 0.6251(10) 0.1058(7) 0.2516(5) 0.069(3) Uani 1 1 d . . . . .
C43 C 0.5920(10) 0.1473(8) 0.2161(5) 0.074(4) Uani 1 1 d . . . . .
H43 H 0.6362 0.1541 0.1895 0.089 Uiso 1 1 calc R U . . .
C44 C 0.4917(11) 0.1787(8) 0.2208(5) 0.079(4) Uani 1 1 d . . . . .
C45 C 0.4290(11) 0.1735(8) 0.2587(5) 0.077(4) Uani 1 1 d . . . . .
H45 H 0.3622 0.1973 0.2607 0.092 Uiso 1 1 calc R U . . .
C46 C 0.4588(10) 0.1342(7) 0.2950(5) 0.071(4) Uani 1 1 d . . . . .
S4 S 0.4494(3) 0.2341(3) 0.17662(14) 0.0984(13) Uani 1 1 d . . . . .
O41 O 0.5320(9) 0.2381(7) 0.1434(4) 0.103(4) Uani 1 1 d . . . . .
O42 O 0.3773(14) 0.2031(11) 0.1593(6) 0.158(6) Uani 1 1 d . U . . .
O43 O 0.4045(12) 0.3002(8) 0.1961(5) 0.134(5) Uani 1 1 d . U . . .
O5 O 0.7930(6) 0.8921(4) 0.1770(3) 0.0589(19) Uani 1 1 d . . . . .
C50 C 0.6850(8) 0.8202(6) 0.1276(4) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.6268 0.8014 0.1237 0.063 Uiso 1 1 calc R U . . .
H50B H 0.6670 0.8726 0.1262 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7621(7) 0.8327(6) 0.1965(4) 0.050(2) Uani 1 1 d . . . . .
C52 C 0.7862(6) 0.8105(5) 0.2383(3) 0.043(2) Uani 1 1 d . . . . .
C53 C 0.7566(7) 0.7495(6) 0.2574(3) 0.045(2) Uani 1 1 d . . . . .
H53 H 0.7727 0.7327 0.2857 0.054 Uiso 1 1 calc R U . . .
C54 C 0.7037(7) 0.7130(6) 0.2355(3) 0.046(2) Uani 1 1 d . . . . .
C55 C 0.6799(7) 0.7375(5) 0.1942(3) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.6420 0.7134 0.1796 0.053 Uiso 1 1 calc R U . . .
C56 C 0.7112(6) 0.7971(5) 0.1739(3) 0.043(2) Uani 1 1 d . . . . .
S5 S 0.66374(19) 0.63693(14) 0.26116(9) 0.0506(6) Uani 1 1 d . . . . .
O51 O 0.7081(6) 0.6208(5) 0.3010(3) 0.062(2) Uani 1 1 d . . . . .
O52 O 0.5564(6) 0.6553(5) 0.2713(3) 0.063(2) Uani 1 1 d . . . . .
O53 O 0.6986(6) 0.5819(4) 0.2273(3) 0.0583(19) Uani 1 1 d . . . . .
O6 O 0.9574(6) 0.9131(5) 0.1889(3) 0.071(2) Uani 1 1 d . . . . .
C60 C 0.8467(7) 0.8465(6) 0.2624(4) 0.052(3) Uani 1 1 d . . . . .
H60A H 0.8328 0.8354 0.2949 0.063 Uiso 1 1 calc R U . . .
H60B H 0.8274 0.8984 0.2583 0.063 Uiso 1 1 calc R U . . .
C61 C 1.0050(8) 0.8576(6) 0.2101(4) 0.053(3) Uani 1 1 d . . . . .
C62 C 1.1097(8) 0.8336(7) 0.1961(4) 0.056(3) Uani 1 1 d . . . . .
C63 C 1.1572(8) 0.7759(6) 0.2170(4) 0.061(3) Uani 1 1 d . . . . .
H63 H 1.2261 0.7604 0.2076 0.073 Uiso 1 1 calc R U . . .
C64 C 1.1100(9) 0.7396(7) 0.2508(4) 0.059(3) Uani 1 1 d . . . . .
C65 C 1.0073(8) 0.7636(7) 0.2659(4) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.9732 0.7395 0.2898 0.070 Uiso 1 1 calc R U . . .
C66 C 0.9577(7) 0.8229(6) 0.2451(4) 0.054(3) Uani 1 1 d . . . . .
S6 S 1.1722(2) 0.6648(2) 0.27800(14) 0.0772(9) Uani 1 1 d . . . . .
O61 O 1.2408(10) 0.6292(7) 0.2426(5) 0.119(5) Uani 1 1 d . . . . .
O62 O 1.2262(13) 0.6960(9) 0.3049(6) 0.142(5) Uani 1 1 d . U . . .
O63 O 1.1003(10) 0.6323(8) 0.3004(5) 0.121(4) Uani 1 1 d . U . . .
O7 O 1.0224(6) 0.9224(5) 0.1000(4) 0.080(3) Uani 1 1 d . . . . .
C70 C 1.1628(9) 0.8695(7) 0.1569(5) 0.067(3) Uani 1 1 d . . . . .
H70A H 1.2313 0.8673 0.1615 0.081 Uiso 1 1 calc R U . . .
H70B H 1.1302 0.9201 0.1559 0.081 Uiso 1 1 calc R U . . .
C71 C 1.0885(8) 0.8624(6) 0.0874(4) 0.057(3) Uani 1 1 d . . . . .
C72 C 1.0834(8) 0.8289(7) 0.0481(4) 0.057(3) Uani 1 1 d . . . . .
C73 C 1.1576(9) 0.7686(7) 0.0350(4) 0.059(3) Uani 1 1 d . . . . .
H73 H 1.1567 0.7449 0.0084 0.071 Uiso 1 1 calc R U . . .
C74 C 1.2290(8) 0.7442(6) 0.0589(4) 0.050(2) Uani 1 1 d . . . . .
C75 C 1.2328(8) 0.7760(5) 0.0976(4) 0.049(2) Uani 1 1 d . . . . .
H75 H 1.2827 0.7562 0.1146 0.058 Uiso 1 1 calc R U . . .
C76 C 1.1650(8) 0.8367(6) 0.1126(4) 0.053(3) Uani 1 1 d . . . . .
S7 S 1.3193(2) 0.66846(16) 0.03963(11) 0.0636(7) Uani 1 1 d . . . . .
O71 O 1.3815(8) 0.6508(5) 0.0725(4) 0.087(3) Uani 1 1 d . . . . .
O72 O 1.2668(9) 0.6126(6) 0.0340(4) 0.097(3) Uani 1 1 d . . . . .
O73 O 1.3752(8) 0.6889(5) -0.0027(3) 0.083(3) Uani 1 1 d . . . . .
O8 O 0.8421(7) 0.8943(5) 0.0943(3) 0.072(2) Uani 1 1 d . . . . .
C80 C 1.0009(10) 0.8531(10) 0.0224(6) 0.092(5) Uani 1 1 d . . . . .
H80A H 1.0256 0.8451 -0.0100 0.110 Uiso 1 1 calc R U . . .
H80B H 0.9752 0.9044 0.0267 0.110 Uiso 1 1 calc R U . . .
C81 C 0.8419(8) 0.8340(7) 0.0744(4) 0.058(3) Uani 1 1 d . . . . .
C82 C 0.7688(7) 0.7949(6) 0.0893(4) 0.054(3) Uani 1 1 d . . . . .
C83 C 0.7716(9) 0.7345(7) 0.0682(4) 0.063(3) Uani 1 1 d . . . . .
H83 H 0.7238 0.7066 0.0790 0.075 Uiso 1 1 calc R U . . .
C84 C 0.8430(9) 0.7122(8) 0.0311(5) 0.076(4) Uani 1 1 d D . . . .
C85 C 0.9164(9) 0.7509(9) 0.0167(5) 0.077(4) Uani 1 1 d . . . . .
H85 H 0.9666 0.7351 -0.0081 0.092 Uiso 1 1 calc R U . . .
C86 C 0.9166(8) 0.8120(8) 0.0384(4) 0.062(3) Uani 1 1 d . . . . .
S8 S 0.8453(4) 0.6355(3) 0.00297(18) 0.1175(18) Uani 1 1 d D . . . .
O81 O 0.7714(15) 0.6018(10) 0.0264(7) 0.134(4) Uiso 0.5 1 d D . P Q 1
O82 O 0.8260(18) 0.6576(10) -0.0411(5) 0.134(4) Uiso 0.5 1 d D . P Q 1
O83 O 0.9405(12) 0.5927(10) 0.0005(8) 0.134(4) Uiso 0.5 1 d D . P Q 1
O84 O 0.8970(16) 0.6403(11) -0.0408(5) 0.134(4) Uiso 0.5 1 d D . P Q 2
O85 O 0.8964(17) 0.5780(8) 0.0275(7) 0.134(4) Uiso 0.5 1 d D . P Q 2
O86 O 0.7471(11) 0.6280(11) 0.0045(8) 0.134(4) Uiso 0.5 1 d D . P Q 2
P1 P 0.16975(18) -0.01705(13) 0.30288(9) 0.0443(6) Uani 1 1 d . . . . .
C111 C 0.2961(7) -0.0650(5) 0.2925(3) 0.044(2) Uani 1 1 d . . . . .
C112 C 0.3699(8) -0.0400(6) 0.3072(4) 0.055(3) Uani 1 1 d . . . . .
H112 H 0.3540 0.0012 0.3249 0.066 Uiso 1 1 calc R U . . .
C113 C 0.4658(8) -0.0743(7) 0.2963(5) 0.066(3) Uani 1 1 d . . . . .
H113 H 0.5167 -0.0563 0.3057 0.079 Uiso 1 1 calc R U . . .
C114 C 0.4879(8) -0.1343(7) 0.2721(4) 0.064(3) Uani 1 1 d . . . . .
H114 H 0.5544 -0.1589 0.2658 0.076 Uiso 1 1 calc R U . . .
C115 C 0.4173(8) -0.1604(6) 0.2565(4) 0.059(3) Uani 1 1 d . . . . .
H115 H 0.4349 -0.2019 0.2390 0.071 Uiso 1 1 calc R U . . .
C116 C 0.3185(8) -0.1252(6) 0.2666(3) 0.051(2) Uani 1 1 d . . . . .
H116 H 0.2683 -0.1423 0.2559 0.061 Uiso 1 1 calc R U . . .
C121 C 0.1549(8) 0.0544(6) 0.3401(4) 0.053(3) Uani 1 1 d . . . . .
C122 C 0.1705(15) 0.0386(8) 0.3842(5) 0.097(6) Uani 1 1 d . . . . .
H122 H 0.1932 -0.0088 0.3935 0.116 Uiso 1 1 calc R U . . .
C123 C 0.1516(14) 0.0948(10) 0.4144(6) 0.099(5) Uani 1 1 d . U . . .
H123 H 0.1567 0.0861 0.4451 0.118 Uiso 1 1 calc R U . . .
C124 C 0.1253(11) 0.1628(9) 0.3979(7) 0.094(6) Uani 1 1 d . . . . .
H124 H 0.1139 0.2005 0.4183 0.113 Uiso 1 1 calc R U . . .
C125 C 0.1147(9) 0.1797(8) 0.3555(8) 0.092(6) Uani 1 1 d . . . . .
H125 H 0.0994 0.2278 0.3461 0.111 Uiso 1 1 calc R U . . .
C126 C 0.1264(8) 0.1257(6) 0.3257(6) 0.070(4) Uani 1 1 d . . . . .
H126 H 0.1154 0.1362 0.2957 0.083 Uiso 1 1 calc R U . . .
C131 C 0.1394(8) 0.0199(6) 0.2501(4) 0.055(3) Uani 1 1 d . . . . .
C132 C 0.2116(9) 0.0535(8) 0.2231(6) 0.086(5) Uani 1 1 d . . . . .
H132 H 0.2748 0.0507 0.2309 0.103 Uiso 1 1 calc R U . . .
C133 C 0.1849(13) 0.0907(10) 0.1848(5) 0.091(4) Uani 1 1 d . U . . .
H133 H 0.2299 0.1160 0.1672 0.109 Uiso 1 1 calc R U . . .
C134 C 0.0997(13) 0.0920(8) 0.1721(5) 0.091(5) Uani 1 1 d . . . . .
H134 H 0.0842 0.1178 0.1458 0.109 Uiso 1 1 calc R U . . .
C135 C 0.0337(11) 0.0561(7) 0.1970(4) 0.073(4) Uani 1 1 d . . . . .
H135 H -0.0267 0.0557 0.1872 0.087 Uiso 1 1 calc R U . . .
C136 C 0.0542(9) 0.0202(6) 0.2362(4) 0.056(3) Uani 1 1 d . . . . .
H136 H 0.0075 -0.0043 0.2533 0.068 Uiso 1 1 calc R U . . .
C141 C 0.0870(6) -0.0742(5) 0.3289(3) 0.041(2) Uani 1 1 d . . . . .
C142 C 0.1212(7) -0.1430(6) 0.3390(3) 0.047(2) Uani 1 1 d . . . . .
H142 H 0.1894 -0.1633 0.3316 0.056 Uiso 1 1 calc R U . . .
C143 C 0.0543(8) -0.1838(6) 0.3607(4) 0.054(3) Uani 1 1 d . . . . .
H143 H 0.0765 -0.2323 0.3681 0.065 Uiso 1 1 calc R U . . .
C144 C -0.0436(8) -0.1527(7) 0.3712(4) 0.057(3) Uani 1 1 d . . . . .
H144 H -0.0887 -0.1804 0.3860 0.068 Uiso 1 1 calc R U . . .
C145 C -0.0784(8) -0.0827(7) 0.3609(4) 0.055(3) Uani 1 1 d . . . . .
H145 H -0.1466 -0.0626 0.3683 0.066 Uiso 1 1 calc R U . . .
C146 C -0.0130(7) -0.0420(6) 0.3398(3) 0.045(2) Uani 1 1 d . . . . .
H146 H -0.0351 0.0066 0.3328 0.054 Uiso 1 1 calc R U . . .
P2 P 0.6431(2) 0.06909(15) 0.05027(9) 0.0495(6) Uani 1 1 d . . . . .
C211 C 0.5681(7) 0.0330(6) 0.0966(4) 0.050(2) Uani 1 1 d . . . . .
C212 C 0.5964(10) 0.0208(7) 0.1378(4) 0.063(3) Uani 1 1 d . . . . .
H212 H 0.6558 0.0330 0.1426 0.076 Uiso 1 1 calc R U . . .
C213 C 0.5398(11) -0.0087(7) 0.1720(5) 0.071(4) Uani 1 1 d . . . . .
H213 H 0.5615 -0.0196 0.2000 0.086 Uiso 1 1 calc R U . . .
C214 C 0.4484(10) -0.0229(8) 0.1656(5) 0.081(4) Uani 1 1 d . . . . .
H214 H 0.4070 -0.0407 0.1898 0.097 Uiso 1 1 calc R U . . .
C215 C 0.4199(10) -0.0108(9) 0.1242(5) 0.080(4) Uani 1 1 d . . . . .
H215 H 0.3602 -0.0225 0.1194 0.096 Uiso 1 1 calc R U . . .
C216 C 0.4787(10) 0.0185(7) 0.0894(5) 0.069(3) Uani 1 1 d . . . . .
H216 H 0.4584 0.0285 0.0610 0.083 Uiso 1 1 calc R U . . .
C221 C 0.7342(8) 0.1067(6) 0.0700(3) 0.050(2) Uani 1 1 d . . . . .
C222 C 0.8143(8) 0.0624(7) 0.0835(4) 0.058(3) Uani 1 1 d . . . . .
H222 H 0.8226 0.0127 0.0805 0.069 Uiso 1 1 calc R U . . .
C223 C 0.8812(9) 0.0883(8) 0.1009(4) 0.066(3) Uani 1 1 d . . . . .
H223 H 0.9345 0.0566 0.1110 0.080 Uiso 1 1 calc R U . . .
C224 C 0.8729(9) 0.1613(7) 0.1043(4) 0.061(3) Uani 1 1 d . . . . .
H224 H 0.9201 0.1798 0.1165 0.073 Uiso 1 1 calc R U . . .
C225 C 0.7932(10) 0.2067(7) 0.0892(4) 0.062(3) Uani 1 1 d . . . . .
H225 H 0.7862 0.2566 0.0905 0.075 Uiso 1 1 calc R U . . .
C226 C 0.7249(8) 0.1781(6) 0.0725(4) 0.054(3) Uani 1 1 d . . . . .
H226 H 0.6705 0.2088 0.0626 0.065 Uiso 1 1 calc R U . . .
C231 C 0.7062(8) 0.0004(6) 0.0124(4) 0.051(2) Uani 1 1 d . . . . .
C232 C 0.6770(8) -0.0648(6) 0.0126(4) 0.053(3) Uani 1 1 d . . . . .
H232 H 0.6229 -0.0745 0.0339 0.064 Uiso 1 1 calc R U . . .
C233 C 0.7273(10) -0.1143(6) -0.0184(4) 0.061(3) Uani 1 1 d . . . . .
H233 H 0.7090 -0.1591 -0.0175 0.073 Uiso 1 1 calc R U . . .
C234 C 0.8025(11) -0.1010(7) -0.0501(4) 0.068(3) Uani 1 1 d . . . . .
H234 H 0.8344 -0.1359 -0.0718 0.081 Uiso 1 1 calc R U . . .
C235 C 0.8330(11) -0.0374(7) -0.0514(4) 0.072(4) Uani 1 1 d . . . . .
H235 H 0.8868 -0.0284 -0.0731 0.086 Uiso 1 1 calc R U . . .
C236 C 0.7835(10) 0.0128(7) -0.0201(4) 0.063(3) Uani 1 1 d . . . . .
H236 H 0.8030 0.0572 -0.0210 0.076 Uiso 1 1 calc R U . . .
C241 C 0.5644(8) 0.1345(6) 0.0221(4) 0.054(3) Uani 1 1 d . . . . .
C242 C 0.4936(9) 0.1823(7) 0.0472(5) 0.068(3) Uani 1 1 d . . . . .
H242 H 0.4851 0.1791 0.0790 0.082 Uiso 1 1 calc R U . . .
C243 C 0.4334(11) 0.2359(8) 0.0265(6) 0.080(4) Uani 1 1 d . . . . .
H243 H 0.3840 0.2693 0.0441 0.096 Uiso 1 1 calc R U . . .
C244 C 0.4461(11) 0.2403(8) -0.0203(6) 0.078(4) Uani 1 1 d . . . . .
H244 H 0.4077 0.2781 -0.0347 0.094 Uiso 1 1 calc R U . . .
C245 C 0.5136(13) 0.1902(8) -0.0451(5) 0.079(4) Uani 1 1 d . . . . .
H245 H 0.5180 0.1914 -0.0768 0.095 Uiso 1 1 calc R U . . .
C246 C 0.5773(11) 0.1367(7) -0.0251(4) 0.066(3) Uani 1 1 d . . . . .
H246 H 0.6268 0.1034 -0.0427 0.079 Uiso 1 1 calc R U . . .
C300 C 1.0366(15) 0.7310(11) 0.5090(6) 0.111(6) Uani 1 1 d D U . . .
H30K H 0.9905 0.7765 0.5088 0.167 Uiso 1 1 calc R U . . .
H30L H 1.0007 0.6941 0.5217 0.167 Uiso 1 1 calc R U . . .
H30M H 1.0861 0.7344 0.5274 0.167 Uiso 1 1 calc R U . . .
C301 C 1.0868(15) 0.7123(9) 0.4619(5) 0.116(7) Uani 1 1 d D . . . .
H30C H 1.1237 0.7490 0.4486 0.139 Uiso 1 1 calc R U . . .
H30D H 1.0378 0.7085 0.4429 0.139 Uiso 1 1 calc R U . . .
C302 C 1.1567(13) 0.6416(8) 0.4650(8) 0.117(6) Uani 1 1 d D U . . .
H30E H 1.1966 0.6312 0.4348 0.140 Uiso 1 1 calc R U . . .
H30F H 1.2026 0.6473 0.4852 0.140 Uiso 1 1 calc R U . . .
C303 C 1.1131(11) 0.5774(7) 0.4812(7) 0.086(5) Uani 1 1 d D . . . .
H30G H 1.1640 0.5336 0.4753 0.103 Uiso 1 1 calc R U . . .
H30H H 1.0886 0.5801 0.5139 0.103 Uiso 1 1 calc R U . . .
N1 N 1.0323(8) 0.5764(6) 0.4572(5) 0.074(3) Uani 1 1 d . . . . .
C304 C 0.9386(10) 0.5915(6) 0.4746(5) 0.063(3) Uani 1 1 d . . . . .
H304 H 0.9128 0.5995 0.5055 0.075 Uiso 1 1 calc R U . . .
N2 N 0.8852(8) 0.5941(5) 0.4422(4) 0.068(3) Uani 1 1 d . . . . .
C305 C 0.9511(13) 0.5783(10) 0.4017(6) 0.100(6) Uani 1 1 d . . . . .
H305 H 0.9346 0.5747 0.3729 0.119 Uiso 1 1 calc R U . . .
C306 C 1.0430(12) 0.5691(10) 0.4119(6) 0.103(6) Uani 1 1 d . . . . .
H306 H 1.1033 0.5595 0.3914 0.124 Uiso 1 1 calc R U . . .
C307 C 0.7801(10) 0.6151(7) 0.4456(5) 0.073(4) Uani 1 1 d . . . . .
H30I H 0.7480 0.6037 0.4761 0.087 Uiso 1 1 calc R U . . .
H30J H 0.7577 0.5880 0.4240 0.087 Uiso 1 1 calc R U . . .
C308 C 0.7489(8) 0.6936(6) 0.4360(4) 0.054(3) Uani 1 1 d . . . . .
C309 C 0.7227(9) 0.7145(6) 0.3943(5) 0.062(3) Uani 1 1 d . . . . .
H309 H 0.7234 0.6798 0.3731 0.074 Uiso 1 1 calc R U . . .
C310 C 0.6951(8) 0.7876(7) 0.3836(4) 0.063(3) Uani 1 1 d . . . . .
H310 H 0.6792 0.8028 0.3549 0.076 Uiso 1 1 calc R U . . .
C311 C 0.6919(9) 0.8360(6) 0.4160(4) 0.063(3) Uani 1 1 d . . . . .
C312 C 0.7135(9) 0.8145(6) 0.4573(4) 0.058(3) Uani 1 1 d . . . . .
H312 H 0.7071 0.8480 0.4800 0.070 Uiso 1 1 calc R U . . .
C313 C 0.7445(8) 0.7435(6) 0.4654(4) 0.055(3) Uani 1 1 d . . . . .
H313 H 0.7640 0.7291 0.4935 0.066 Uiso 1 1 calc R U . . .
O300 O 0.6652(7) 0.9048(5) 0.4020(3) 0.080(3) Uani 1 1 d . . . . .
C314 C 0.6700(11) 0.9598(7) 0.4303(5) 0.083(5) Uani 1 1 d . . . . .
H31A H 0.6762 1.0028 0.4116 0.100 Uiso 1 1 calc R U . . .
H31B H 0.7305 0.9457 0.4437 0.100 Uiso 1 1 calc R U . . .
C315 C 0.5834(9) 0.9788(6) 0.4679(5) 0.071(4) Uani 1 1 d . . . . .
C316 C 0.4903(9) 0.9646(7) 0.4629(4) 0.066(3) Uani 1 1 d . . . . .
H316 H 0.4830 0.9416 0.4371 0.080 Uiso 1 1 calc R U . . .
C317 C 0.4121(11) 0.9850(8) 0.4965(6) 0.081(4) Uani 1 1 d . . . . .
H317 H 0.3511 0.9728 0.4943 0.097 Uiso 1 1 calc R U . . .
C400 C 0.610(3) 0.2868(13) 0.3128(12) 0.075(9) Uiso 0.5 1 d D . P R -1
H40K H 0.6081 0.2434 0.2979 0.113 Uiso 0.5 1 calc R U P R -1
H40L H 0.6779 0.2867 0.3163 0.113 Uiso 0.5 1 calc R U P R -1
H40M H 0.5681 0.2889 0.3424 0.113 Uiso 0.5 1 calc R U P R -1
C401 C 0.573(5) 0.3503(16) 0.2848(10) 0.26(3) Uiso 0.5 1 d D . P R -1
H40C H 0.5048 0.3502 0.2809 0.316 Uiso 0.5 1 calc R U P R -1
H40D H 0.6149 0.3480 0.2548 0.316 Uiso 0.5 1 calc R U P R -1
C402 C 0.576(2) 0.4176(15) 0.3074(10) 0.098(10) Uiso 0.5 1 d D . P R -1
H40E H 0.5706 0.4577 0.2856 0.118 Uiso 0.5 1 calc R U P R -1
H40F H 0.6388 0.4126 0.3185 0.118 Uiso 0.5 1 calc R U P R -1
C403 C 0.4907(17) 0.4321(8) 0.3463(7) 0.082(8) Uiso 0.5 1 d D . P R -1
H40G H 0.4329 0.4159 0.3392 0.098 Uiso 0.5 1 calc R U P R -1
H40H H 0.5096 0.4066 0.3736 0.098 Uiso 0.5 1 calc R U P R -1
N3 N 0.4667(14) 0.5086(8) 0.3535(4) 0.061(5) Uiso 0.5 1 d D . P R -1
C404 C 0.5187(19) 0.5467(11) 0.3710(5) 0.063(6) Uiso 0.5 1 d D . P R -1
H404 H 0.5793 0.5284 0.3810 0.075 Uiso 0.5 1 calc R U P R -1
N4 N 0.4722(11) 0.6163(8) 0.3723(4) 0.051(4) Uiso 0.5 1 d D . P R -1
C405 C 0.3895(16) 0.6175(13) 0.3544(6) 0.055(5) Uiso 0.5 1 d . . P R -1
H405 H 0.3422 0.6593 0.3508 0.066 Uiso 0.5 1 calc R U P R -1
C406 C 0.3821(17) 0.5517(11) 0.3422(7) 0.068(6) Uiso 0.5 1 d D . P R -1
H406 H 0.3317 0.5388 0.3292 0.081 Uiso 0.5 1 calc R U P R -1
C407 C 0.5118(12) 0.6718(11) 0.3897(7) 0.079(8) Uiso 0.5 1 d D . P R -1
H40I H 0.5595 0.6882 0.3654 0.094 Uiso 0.5 1 calc R U P R -1
H40J H 0.5478 0.6515 0.4141 0.094 Uiso 0.5 1 calc R U P R -1
C408 C 0.4351(10) 0.7333(8) 0.4068(6) 0.048(5) Uiso 0.5 1 d D . P R -1
C409 C 0.4191(19) 0.7964(16) 0.3848(10) 0.077(7) Uiso 0.5 1 d . . P R -1
H409 H 0.4586 0.8029 0.3566 0.092 Uiso 0.5 1 calc R U P R -1
C410 C 0.348(2) 0.8496(17) 0.4025(10) 0.080(8) Uiso 0.5 1 d . . P R -1
H410 H 0.3389 0.8933 0.3863 0.096 Uiso 0.5 1 calc R U P R -1
C411 C 0.2882(16) 0.8438(14) 0.4433(7) 0.054(5) Uiso 0.5 1 d . . P R -1
C412 C 0.303(2) 0.7792(18) 0.4667(10) 0.072(8) Uiso 0.5 1 d . . P R -1
H412 H 0.2627 0.7732 0.4949 0.086 Uiso 0.5 1 calc R U P R -1
C413 C 0.376(2) 0.724(2) 0.4488(10) 0.068(8) Uiso 0.5 1 d . . P R -1
H413 H 0.3866 0.6803 0.4645 0.081 Uiso 0.5 1 calc R U P R -1
O400 O 0.2180(13) 0.9016(11) 0.4582(6) 0.067(4) Uiso 0.5 1 d . . P R -1
C414 C 0.156(2) 0.8941(16) 0.4976(9) 0.057(7) Uiso 0.5 1 d . . P R -1
H41A H 0.1915 0.8944 0.5230 0.068 Uiso 0.5 1 calc R U P R -1
H41B H 0.1353 0.8481 0.4982 0.068 Uiso 0.5 1 calc R U P R -1
C415 C 0.067(2) 0.9533(14) 0.5026(9) 0.053(6) Uiso 0.5 1 d . . P R -1
C416 C -0.001(2) 0.9592(15) 0.4711(9) 0.053(6) Uiso 0.5 1 d . . P R -1
H416 H 0.0099 0.9266 0.4474 0.063 Uiso 0.5 1 calc R U P R -1
C417 C -0.084(2) 1.0153(15) 0.4769(10) 0.056(6) Uiso 0.5 1 d . . P R -1
H417 H -0.1306 1.0188 0.4573 0.067 Uiso 0.5 1 calc R U P R -1
C517 C 0.052(2) 1.0053(15) 0.5335(8) 0.048(5) Uiso 0.5 1 d . . P R -1
H517 H 0.1007 1.0066 0.5514 0.058 Uiso 0.5 1 calc R U P R -1
C516 C -0.037(2) 1.0575(15) 0.5387(10) 0.059(7) Uiso 0.5 1 d . . P R -1
H516 H -0.0519 1.0883 0.5636 0.071 Uiso 0.5 1 calc R U P R -1
C515 C -0.0997(19) 1.0642(13) 0.5090(8) 0.046(5) Uiso 0.5 1 d . . P R -1
C514 C -0.186(2) 1.1246(15) 0.5121(10) 0.057(7) Uiso 0.5 1 d . . P R -1
H51A H -0.1628 1.1695 0.5038 0.068 Uiso 0.5 1 calc R U P R -1
H51B H -0.2295 1.1179 0.4911 0.068 Uiso 0.5 1 calc R U P R -1
O500 O -0.2374(12) 1.1277(10) 0.5565(6) 0.059(4) Uiso 0.5 1 d . . P R -1
C513 C -0.3951(15) 1.3017(14) 0.5536(9) 0.063(8) Uiso 0.5 1 d . . P R -1
H513 H -0.4086 1.3395 0.5327 0.076 Uiso 0.5 1 calc R U P R -1
C512 C -0.3275(16) 1.2447(15) 0.5388(10) 0.068(8) Uiso 0.5 1 d . . P R -1
H512 H -0.2950 1.2429 0.5085 0.081 Uiso 0.5 1 calc R U P R -1
C511 C -0.3049(12) 1.1884(11) 0.5678(7) 0.041(4) Uiso 0.5 1 d . . P R -1
C510 C -0.3535(17) 1.1928(15) 0.6117(9) 0.069(6) Uiso 0.5 1 d . . P R -1
H510 H -0.3394 1.1548 0.6324 0.082 Uiso 0.5 1 calc R U P R -1
C509 C -0.4244(16) 1.2541(13) 0.6257(9) 0.062(6) Uiso 0.5 1 d . . P R -1
H509 H -0.4582 1.2577 0.6558 0.075 Uiso 0.5 1 calc R U P R -1
C508 C -0.4446(9) 1.3096(8) 0.5951(7) 0.047(5) Uiso 0.5 1 d D . P R -1
C507 C -0.5188(12) 1.3742(9) 0.6101(8) 0.055(5) Uiso 0.5 1 d D . P R -1
H50C H -0.5537 1.3935 0.5850 0.066 Uiso 0.5 1 calc R U P R -1
H50D H -0.5681 1.3615 0.6351 0.066 Uiso 0.5 1 calc R U P R -1
C506 C -0.3843(15) 1.5125(13) 0.6210(7) 0.080(8) Uiso 0.5 1 d D . P R -1
H506 H -0.3434 1.5456 0.6110 0.095 Uiso 0.5 1 calc R U P R -1
C505 C -0.4108(16) 1.4684(13) 0.5935(10) 0.077(7) Uiso 0.5 1 d . . P R -1
H505 H -0.3932 1.4645 0.5618 0.093 Uiso 0.5 1 calc R U P R -1
N4' N -0.4730(9) 1.4286(7) 0.6248(6) 0.056(5) Uiso 0.5 1 d D . P R -1
C504 C -0.4779(14) 1.4497(10) 0.6638(9) 0.072(7) Uiso 0.5 1 d D . P R -1
H504 H -0.5135 1.4325 0.6903 0.086 Uiso 0.5 1 calc R U P R -1
N3' N -0.4222(12) 1.5029(9) 0.6621(6) 0.067(5) Uiso 0.5 1 d D . P R -1
C503 C -0.4153(17) 1.5369(11) 0.7032(7) 0.084(8) Uiso 0.5 1 d D . P R -1
H50E H -0.3461 1.5254 0.7081 0.101 Uiso 0.5 1 calc R U P R -1
H50F H -0.4559 1.5172 0.7290 0.101 Uiso 0.5 1 calc R U P R -1
C502 C -0.4488(19) 1.6161(12) 0.702(2) 0.16(2) Uiso 0.5 1 d D . P R -1
H50G H -0.4114 1.6360 0.6749 0.197 Uiso 0.5 1 calc R U P R -1
H50H H -0.4358 1.6367 0.7287 0.197 Uiso 0.5 1 calc R U P R -1
C501 C -0.558(3) 1.6352(15) 0.700(4) 0.26(3) Uiso 0.5 1 d D . P R -1
H50I H -0.5950 1.6145 0.7261 0.316 Uiso 0.5 1 calc R U P R -1
H50J H -0.5705 1.6156 0.6723 0.316 Uiso 0.5 1 calc R U P R -1
C500 C -0.590(2) 1.7149(14) 0.6993(13) 0.078(10) Uiso 0.5 1 d D . P R -1
H50K H -0.6610 1.7274 0.6981 0.117 Uiso 0.5 1 calc R U P R -1
H50L H -0.5781 1.7340 0.7266 0.117 Uiso 0.5 1 calc R U P R -1
H50M H -0.5536 1.7351 0.6730 0.117 Uiso 0.5 1 calc R U P R -1


_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 O18' 2.34(6) . ?
Gd1 O13W 2.361(14) . ?
Gd1 O11 2.376(12) . ?
Gd1 O14W 2.38(2) . ?
Gd1 O12W 2.419(10) . ?
Gd1 O11W 2.428(10) . ?
Gd1 O16W 2.441(12) . ?
Gd1 O15W 2.452(12) . ?
Gd1 O17W 2.472(13) . ?
Gd1 O14' 2.49(2) . ?
Gd1 O18W 2.50(6) . ?
Gd2 O25W 2.383(14) . ?
Gd2 O26W 2.385(10) . ?
Gd2 O27W 2.393(11) . ?
Gd2 O21W 2.408(15) . ?
Gd2 O22W 2.418(14) . ?
Gd2 O23W 2.440(11) . ?
Gd2 O24W 2.451(16) . ?
Gd2 O28W 2.58(2) . ?
Gd2 O03W 2.61(2) . ?
O1 C11 1.356(17) . ?
C10 C16 1.50(2) . ?
C10 C42 1.513(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.36(2) . ?
C11 C16 1.409(19) . ?
C12 C13 1.40(2) . ?
C12 C20 1.52(2) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 S1 1.751(16) . ?
C15 C16 1.424(19) . ?
C15 H15 0.9500 . ?
S1 O12 1.355(16) . ?
S1 O11 1.440(13) . ?
S1 O13 1.458(15) . ?
O2 C21 1.355(17) . ?
C20 C26 1.530(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.394(19) . ?
C21 C22 1.420(16) . ?
C22 C23 1.360(19) . ?
C22 C30 1.489(16) . ?
C23 C24 1.407(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 S2 1.742(17) . ?
C25 C26 1.33(2) . ?
C25 H25 0.9500 . ?
S2 O23 1.390(12) . ?
S2 O25 1.405(12) . ?
S2 O24 1.411(12) . ?
S2 O26 1.422(12) . ?
S2 O21 1.422(12) . ?
S2 O22 1.423(12) . ?
O3 C31 1.319(13) . ?
C30 C36 1.534(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.387(19) . ?
C31 C36 1.397(17) . ?
C32 C33 1.339(19) . ?
C32 C40 1.525(19) . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(18) . ?
C34 S3 1.754(12) . ?
C35 C36 1.371(15) . ?
C35 H35 0.9500 . ?
S3 O31 1.400(16) . ?
S3 O32 1.455(12) . ?
S3 O33 1.507(15) . ?
O4 C41 1.317(16) . ?
C40 C46 1.53(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.407(18) . ?
C41 C42 1.419(18) . ?
C42 C43 1.39(2) . ?
C43 C44 1.40(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.33(2) . ?
C44 S4 1.774(16) . ?
C45 C46 1.38(2) . ?
C45 H45 0.9500 . ?
S4 O41 1.410(13) . ?
S4 O43 1.412(15) . ?
S4 O42 1.461(19) . ?
O5 C51 1.375(13) . ?
C50 C82 1.521(16) . ?
C50 C56 1.531(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.373(16) . ?
C51 C52 1.392(15) . ?
C52 C53 1.391(15) . ?
C52 C60 1.503(14) . ?
C53 C54 1.391(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(14) . ?
C54 S5 1.771(11) . ?
C55 C56 1.390(15) . ?
C55 H55 0.9500 . ?
S5 O51 1.446(8) . ?
S5 O52 1.460(8) . ?
S5 O53 1.463(9) . ?
O6 C61 1.337(15) . ?
C60 C66 1.538(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.370(17) . ?
C61 C62 1.443(15) . ?
C62 C63 1.362(18) . ?
C62 C70 1.503(18) . ?
C63 C64 1.362(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.423(16) . ?
C64 S6 1.769(13) . ?
C65 C66 1.394(18) . ?
C65 H65 0.9500 . ?
S6 O63 1.361(14) . ?
S6 O61 1.411(13) . ?
S6 O62 1.438(17) . ?
O7 C71 1.354(14) . ?
C70 C76 1.506(18) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.403(19) . ?
C71 C76 1.422(17) . ?
C72 C73 1.415(18) . ?
C72 C80 1.494(18) . ?
C73 C74 1.335(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.365(16) . ?
C74 S7 1.776(11) . ?
C75 C76 1.390(15) . ?
C75 H75 0.9500 . ?
S7 O71 1.421(11) . ?
S7 O72 1.459(11) . ?
S7 O73 1.461(10) . ?
O8 C81 1.338(16) . ?
C80 C86 1.554(19) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C86 1.390(17) . ?
C81 C82 1.397(17) . ?
C82 C83 1.350(18) . ?
C83 C84 1.389(18) . ?
C83 H83 0.9500 . ?
C84 C85 1.39(2) . ?
C84 S8 1.739(17) . ?
C85 C86 1.38(2) . ?
C85 H85 0.9500 . ?
S8 O84 1.404(13) . ?
S8 O81 1.406(13) . ?
S8 O86 1.412(13) . ?
S8 O83 1.413(13) . ?
S8 O82 1.434(13) . ?
S8 O85 1.439(13) . ?
P1 C121 1.783(11) . ?
P1 C131 1.798(12) . ?
P1 C111 1.809(9) . ?
P1 C141 1.818(10) . ?
C111 C112 1.379(16) . ?
C111 C116 1.388(15) . ?
C112 C113 1.366(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.354(19) . ?
C113 H113 0.9500 . ?
C114 C115 1.365(19) . ?
C114 H114 0.9500 . ?
C115 C116 1.403(15) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.40(2) . ?
C121 C126 1.418(18) . ?
C122 C123 1.41(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.38(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.33(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.38(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.339(18) . ?
C131 C132 1.430(16) . ?
C132 C133 1.40(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.32(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.37(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.388(18) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.354(14) . ?
C141 C146 1.404(13) . ?
C142 C143 1.405(15) . ?
C142 H142 0.9500 . ?
C143 C144 1.373(17) . ?
C143 H143 0.9500 . ?
C144 C145 1.378(18) . ?
C144 H144 0.9500 . ?
C145 C146 1.383(16) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
P2 C231 1.783(12) . ?
P2 C241 1.786(11) . ?
P2 C221 1.797(12) . ?
P2 C211 1.800(10) . ?
C211 C212 1.372(17) . ?
C211 C216 1.400(18) . ?
C212 C213 1.365(18) . ?
C212 H212 0.9500 . ?
C213 C214 1.42(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.38(2) . ?
C214 H214 0.9500 . ?
C215 C216 1.391(19) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.362(16) . ?
C221 C222 1.378(16) . ?
C222 C223 1.345(18) . ?
C222 H222 0.9500 . ?
C223 C224 1.398(19) . ?
C223 H223 0.9500 . ?
C224 C225 1.403(18) . ?
C224 H224 0.9500 . ?
C225 C226 1.381(18) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.384(15) . ?
C231 C232 1.401(17) . ?
C232 C233 1.368(18) . ?
C232 H232 0.9500 . ?
C233 C234 1.356(18) . ?
C233 H233 0.9500 . ?
C234 C235 1.379(19) . ?
C234 H234 0.9500 . ?
C235 C236 1.380(18) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.360(18) . ?
C241 C246 1.409(17) . ?
C242 C243 1.391(19) . ?
C242 H242 0.9500 . ?
C243 C244 1.40(2) . ?
C243 H243 0.9500 . ?
C244 C245 1.36(2) . ?
C244 H244 0.9500 . ?
C245 C246 1.406(19) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C300 C301 1.504(10) . ?
C300 H30K 0.9800 . ?
C300 H30L 0.9800 . ?
C300 H30M 0.9800 . ?
C301 C302 1.517(10) . ?
C301 H30C 0.9900 . ?
C301 H30D 0.9900 . ?
C302 C303 1.515(10) . ?
C302 H30E 0.9900 . ?
C302 H30F 0.9900 . ?
C303 N1 1.458(19) . ?
C303 H30G 0.9900 . ?
C303 H30H 0.9900 . ?
N1 C304 1.310(17) . ?
N1 C306 1.37(2) . ?
C304 N2 1.330(18) . ?
C304 H304 0.9500 . ?
N2 C305 1.41(2) . ?
N2 C307 1.438(17) . ?
C305 C306 1.36(3) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 C308 1.514(17) . ?
C307 H30I 0.9900 . ?
C307 H30J 0.9900 . ?
C308 C313 1.331(17) . ?
C308 C309 1.392(18) . ?
C309 C310 1.421(18) . ?
C309 H309 0.9500 . ?
C310 C311 1.378(19) . ?
C310 H310 0.9500 . ?
C311 C312 1.363(18) . ?
C311 O300 1.369(15) . ?
C312 C313 1.372(16) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
O300 C314 1.421(19) . ?
C314 C315 1.511(16) . ?
C314 H31A 0.9900 . ?
C314 H31B 0.9900 . ?
C315 C317 1.33(2) 2_676 ?
C315 C316 1.43(2) . ?
C316 C317 1.367(18) . ?
C316 H316 0.9500 . ?
C317 C315 1.33(2) 2_676 ?
C317 H317 0.9500 . ?
C400 C401 1.507(10) . ?
C400 H40K 0.9800 . ?
C400 H40L 0.9800 . ?
C400 H40M 0.9800 . ?
C401 C402 1.510(10) . ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C402 C403 1.513(10) . ?
C402 H40E 0.9900 . ?
C402 H40F 0.9900 . ?
C403 N3 1.465(5) . ?
C403 H40G 0.9900 . ?
C403 H40H 0.9900 . ?
N3 C404 1.33(2) . ?
N3 C406 1.39(3) . ?
C404 N4 1.37(3) . ?
C404 H404 0.9500 . ?
N4 C405 1.36(3) . ?
N4 C407 1.464(5) . ?
C405 C406 1.37(3) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 C408 1.477(15) . ?
C407 H40I 0.9900 . ?
C407 H40J 0.9900 . ?
C408 C409 1.35(4) . ?
C408 C413 1.41(4) . ?
C409 C410 1.33(4) . ?
C409 H409 0.9500 . ?
C410 C411 1.38(4) . ?
C410 H410 0.9500 . ?
C411 O400 1.37(3) . ?
C411 C412 1.40(4) . ?
C412 C413 1.37(5) . ?
C412 H412 0.9500 . ?
C413 H413 0.9500 . ?
O400 C414 1.37(3) . ?
C414 C415 1.51(4) . ?
C414 H41A 0.9900 . ?
C414 H41B 0.9900 . ?
C415 C517 1.37(4) . ?
C415 C416 1.45(4) . ?
C416 C417 1.41(4) . ?
C416 H416 0.9500 . ?
C417 C515 1.35(4) . ?
C417 H417 0.9500 . ?
C517 C516 1.42(4) . ?
C517 H517 0.9500 . ?
C516 C515 1.36(3) . ?
C516 H516 0.9500 . ?
C515 C514 1.49(4) . ?
C514 O500 1.41(3) . ?
C514 H51A 0.9900 . ?
C514 H51B 0.9900 . ?
O500 C511 1.36(3) . ?
C513 C508 1.33(3) . ?
C513 C512 1.34(4) . ?
C513 H513 0.9500 . ?
C512 C511 1.38(3) . ?
C512 H512 0.9500 . ?
C511 C510 1.38(3) . ?
C510 C509 1.41(4) . ?
C510 H510 0.9500 . ?
C509 C508 1.39(3) . ?
C509 H509 0.9500 . ?
C508 C507 1.486(14) . ?
C507 N4' 1.467(5) . ?
C507 H50C 0.9900 . ?
C507 H50D 0.9900 . ?
C506 N3' 1.28(2) . ?
C506 C505 1.37(4) . ?
C506 H506 0.9500 . ?
C505 N4' 1.47(3) . ?
C505 H505 0.9500 . ?
N4' C504 1.26(3) . ?
C504 N3' 1.41(3) . ?
C504 H504 0.9500 . ?
N3' C503 1.465(5) . ?
C503 C502 1.504(10) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C502 C501 1.509(10) . ?
C502 H50G 0.9900 . ?
C502 H50H 0.9900 . ?
C501 C500 1.513(10) . ?
C501 H50I 0.9900 . ?
C501 H50J 0.9900 . ?
C500 H50K 0.9800 . ?
C500 H50L 0.9800 . ?
C500 H50M 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
O18' Gd1 O13W 121.1(13) . . ?
O18' Gd1 O11 69.7(16) . . ?
O13W Gd1 O11 79.4(5) . . ?
O13W Gd1 O14W 82.6(7) . . ?
O11 Gd1 O14W 70.5(6) . . ?
O18' Gd1 O12W 135.6(16) . . ?
O13W Gd1 O12W 71.5(5) . . ?
O11 Gd1 O12W 72.0(5) . . ?
O14W Gd1 O12W 137.5(6) . . ?
O18' Gd1 O11W 87.3(13) . . ?
O13W Gd1 O11W 142.1(4) . . ?
O11 Gd1 O11W 89.4(4) . . ?
O14W Gd1 O11W 127.5(6) . . ?
O12W Gd1 O11W 70.6(4) . . ?
O18' Gd1 O16W 141.3(15) . . ?
O13W Gd1 O16W 91.6(5) . . ?
O11 Gd1 O16W 142.7(4) . . ?
O14W Gd1 O16W 144.7(6) . . ?
O12W Gd1 O16W 70.8(4) . . ?
O11W Gd1 O16W 75.8(4) . . ?
O18' Gd1 O15W 53.9(16) . . ?
O13W Gd1 O15W 145.2(5) . . ?
O11 Gd1 O15W 120.0(5) . . ?
O14W Gd1 O15W 78.3(6) . . ?
O12W Gd1 O15W 139.4(4) . . ?
O11W Gd1 O15W 71.0(4) . . ?
O16W Gd1 O15W 87.6(4) . . ?
O18' Gd1 O17W 98.9(15) . . ?
O13W Gd1 O17W 75.9(5) . . ?
O11 Gd1 O17W 141.5(5) . . ?
O14W Gd1 O17W 77.4(6) . . ?
O12W Gd1 O17W 125.2(5) . . ?
O11W Gd1 O17W 127.7(5) . . ?
O16W Gd1 O17W 67.4(4) . . ?
O15W Gd1 O17W 71.7(5) . . ?
O18' Gd1 O14' 57.8(13) . . ?
O13W Gd1 O14' 69.3(6) . . ?
O11 Gd1 O14' 81.8(6) . . ?
O12W Gd1 O14' 136.0(6) . . ?
O11W Gd1 O14' 145.0(6) . . ?
O16W Gd1 O14' 128.8(6) . . ?
O15W Gd1 O14' 84.3(6) . . ?
O17W Gd1 O14' 62.1(6) . . ?
O13W Gd1 O18W 128.7(14) . . ?
O11 Gd1 O18W 59.1(15) . . ?
O14W Gd1 O18W 57.2(13) . . ?
O12W Gd1 O18W 116.4(15) . . ?
O11W Gd1 O18W 70.7(13) . . ?
O16W Gd1 O18W 139.7(13) . . ?
O15W Gd1 O18W 60.9(15) . . ?
O17W Gd1 O18W 118.4(15) . . ?
O25W Gd2 O26W 71.7(6) . . ?
O25W Gd2 O27W 124.5(6) . . ?
O26W Gd2 O27W 73.9(4) . . ?
O25W Gd2 O21W 71.5(5) . . ?
O26W Gd2 O21W 78.9(5) . . ?
O27W Gd2 O21W 140.0(5) . . ?
O25W Gd2 O22W 70.0(6) . . ?
O26W Gd2 O22W 138.4(5) . . ?
O27W Gd2 O22W 143.6(5) . . ?
O21W Gd2 O22W 74.2(5) . . ?
O25W Gd2 O23W 141.6(6) . . ?
O26W Gd2 O23W 142.5(5) . . ?
O27W Gd2 O23W 89.3(5) . . ?
O21W Gd2 O23W 95.0(5) . . ?
O22W Gd2 O23W 71.8(5) . . ?
O25W Gd2 O24W 133.7(6) . . ?
O26W Gd2 O24W 73.9(5) . . ?
O27W Gd2 O24W 72.4(5) . . ?
O21W Gd2 O24W 72.1(5) . . ?
O22W Gd2 O24W 124.8(6) . . ?
O23W Gd2 O24W 69.1(5) . . ?
O25W Gd2 O28W 101.7(6) . . ?
O26W Gd2 O28W 132.9(5) . . ?
O27W Gd2 O28W 72.8(5) . . ?
O21W Gd2 O28W 145.0(5) . . ?
O22W Gd2 O28W 71.3(6) . . ?
O23W Gd2 O28W 68.6(6) . . ?
O24W Gd2 O28W 124.5(6) . . ?
O25W Gd2 O03W 59.8(8) . . ?
O26W Gd2 O03W 79.3(7) . . ?
O27W Gd2 O03W 72.0(8) . . ?
O21W Gd2 O03W 130.7(8) . . ?
O22W Gd2 O03W 94.9(8) . . ?
O23W Gd2 O03W 127.6(7) . . ?
O24W Gd2 O03W 140.0(8) . . ?
O28W Gd2 O03W 59.3(8) . . ?
C16 C10 C42 111.9(10) . . ?
C16 C10 H10A 109.2 . . ?
C42 C10 H10A 109.2 . . ?
C16 C10 H10B 109.2 . . ?
C42 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 119.8(13) . . ?
O1 C11 C16 119.3(14) . . ?
C12 C11 C16 120.9(14) . . ?
C11 C12 C13 120.0(13) . . ?
C11 C12 C20 122.2(15) . . ?
C13 C12 C20 117.7(15) . . ?
C14 C13 C12 121.0(14) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.2(15) . . ?
C15 C14 S1 119.1(11) . . ?
C13 C14 S1 121.6(12) . . ?
C14 C15 C16 121.1(12) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.7(13) . . ?
C11 C16 C10 121.5(13) . . ?
C15 C16 C10 120.7(12) . . ?
O12 S1 O11 109.0(10) . . ?
O12 S1 O13 119.9(11) . . ?
O11 S1 O13 108.4(8) . . ?
O12 S1 C14 105.8(8) . . ?
O11 S1 C14 107.6(8) . . ?
O13 S1 C14 105.5(7) . . ?
S1 O11 Gd1 152.6(9) . . ?
C12 C20 C26 109.0(11) . . ?
C12 C20 H20A 109.9 . . ?
C26 C20 H20A 109.9 . . ?
C12 C20 H20B 109.9 . . ?
C26 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O2 C21 C26 119.2(11) . . ?
O2 C21 C22 119.9(11) . . ?
C26 C21 C22 120.8(13) . . ?
C23 C22 C21 118.4(11) . . ?
C23 C22 C30 121.1(11) . . ?
C21 C22 C30 120.5(11) . . ?
C22 C23 C24 119.9(13) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.7(15) . . ?
C25 C24 S2 121.1(11) . . ?
C23 C24 S2 119.1(11) . . ?
C26 C25 C24 122.2(14) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 118.8(12) . . ?
C25 C26 C20 122.0(14) . . ?
C21 C26 C20 119.1(15) . . ?
O25 S2 O24 113.0(7) . . ?
O25 S2 O26 111.0(7) . . ?
O24 S2 O26 109.8(7) . . ?
O23 S2 O21 112.9(7) . . ?
O23 S2 O22 111.9(7) . . ?
O21 S2 O22 109.6(7) . . ?
O23 S2 C24 108.7(7) . . ?
O25 S2 C24 108.0(7) . . ?
O24 S2 C24 108.0(7) . . ?
O26 S2 C24 106.7(6) . . ?
O21 S2 C24 106.4(6) . . ?
O22 S2 C24 107.0(7) . . ?
C22 C30 C36 112.6(9) . . ?
C22 C30 H30A 109.1 . . ?
C36 C30 H30A 109.1 . . ?
C22 C30 H30B 109.1 . . ?
C36 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
O3 C31 C32 121.2(12) . . ?
O3 C31 C36 120.2(11) . . ?
C32 C31 C36 118.5(10) . . ?
C33 C32 C31 120.7(12) . . ?
C33 C32 C40 121.5(13) . . ?
C31 C32 C40 117.8(12) . . ?
C32 C33 C34 121.8(12) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 119.1(11) . . ?
C33 C34 S3 120.8(10) . . ?
C35 C34 S3 120.1(10) . . ?
C36 C35 C34 118.3(11) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C31 121.4(11) . . ?
C35 C36 C30 118.6(11) . . ?
C31 C36 C30 119.9(10) . . ?
O31 S3 O32 114.3(10) . . ?
O31 S3 O33 110.6(9) . . ?
O32 S3 O33 111.9(8) . . ?
O31 S3 C34 107.3(7) . . ?
O32 S3 C34 106.4(6) . . ?
O33 S3 C34 105.8(7) . . ?
C32 C40 C46 112.0(11) . . ?
C32 C40 H40A 109.2 . . ?
C46 C40 H40A 109.2 . . ?
C32 C40 H40B 109.2 . . ?
C46 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O4 C41 C46 120.6(12) . . ?
O4 C41 C42 119.6(11) . . ?
C46 C41 C42 119.7(13) . . ?
C43 C42 C41 119.2(12) . . ?
C43 C42 C10 118.0(12) . . ?
C41 C42 C10 122.4(13) . . ?
C42 C43 C44 118.4(13) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 122.2(15) . . ?
C45 C44 S4 118.8(12) . . ?
C43 C44 S4 118.8(12) . . ?
C44 C45 C46 121.4(14) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 118.8(13) . . ?
C45 C46 C40 121.8(13) . . ?
C41 C46 C40 119.3(14) . . ?
O41 S4 O43 112.6(10) . . ?
O41 S4 O42 111.6(10) . . ?
O43 S4 O42 110.5(12) . . ?
O41 S4 C44 107.5(7) . . ?
O43 S4 C44 105.8(8) . . ?
O42 S4 C44 108.6(10) . . ?
C82 C50 C56 113.0(8) . . ?
C82 C50 H50A 109.0 . . ?
C56 C50 H50A 109.0 . . ?
C82 C50 H50B 109.0 . . ?
C56 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C56 C51 O5 119.4(10) . . ?
C56 C51 C52 122.8(10) . . ?
O5 C51 C52 117.8(10) . . ?
C53 C52 C51 117.5(9) . . ?
C53 C52 C60 118.9(10) . . ?
C51 C52 C60 123.5(10) . . ?
C54 C53 C52 120.9(9) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 119.8(10) . . ?
C55 C54 S5 120.2(8) . . ?
C53 C54 S5 120.0(8) . . ?
C54 C55 C56 120.4(9) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 118.6(10) . . ?
C51 C56 C50 123.5(10) . . ?
C55 C56 C50 117.9(9) . . ?
O51 S5 O52 112.6(5) . . ?
O51 S5 O53 113.0(5) . . ?
O52 S5 O53 112.1(5) . . ?
O51 S5 C54 107.0(5) . . ?
O52 S5 C54 106.6(5) . . ?
O53 S5 C54 104.9(5) . . ?
C52 C60 C66 111.9(8) . . ?
C52 C60 H60A 109.2 . . ?
C66 C60 H60A 109.2 . . ?
C52 C60 H60B 109.2 . . ?
C66 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
O6 C61 C66 122.1(10) . . ?
O6 C61 C62 119.4(11) . . ?
C66 C61 C62 118.6(11) . . ?
C63 C62 C61 119.1(11) . . ?
C63 C62 C70 121.2(11) . . ?
C61 C62 C70 119.6(12) . . ?
C64 C63 C62 122.7(11) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 119.1(12) . . ?
C63 C64 S6 122.5(9) . . ?
C65 C64 S6 118.4(10) . . ?
C66 C65 C64 118.9(12) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C61 C66 C65 121.6(10) . . ?
C61 C66 C60 121.4(11) . . ?
C65 C66 C60 117.0(11) . . ?
O63 S6 O61 119.2(10) . . ?
O63 S6 O62 116.7(11) . . ?
O61 S6 O62 107.4(10) . . ?
O63 S6 C64 105.5(7) . . ?
O61 S6 C64 103.3(7) . . ?
O62 S6 C64 102.5(8) . . ?
C62 C70 C76 113.1(9) . . ?
C62 C70 H70A 109.0 . . ?
C76 C70 H70A 109.0 . . ?
C62 C70 H70B 109.0 . . ?
C76 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
O7 C71 C72 119.1(11) . . ?
O7 C71 C76 119.5(12) . . ?
C72 C71 C76 121.3(10) . . ?
C71 C72 C73 116.9(10) . . ?
C71 C72 C80 122.0(13) . . ?
C73 C72 C80 121.1(14) . . ?
C74 C73 C72 121.8(12) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C75 121.3(11) . . ?
C73 C74 S7 118.5(9) . . ?
C75 C74 S7 120.2(8) . . ?
C74 C75 C76 121.4(10) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 117.3(11) . . ?
C75 C76 C70 122.4(11) . . ?
C71 C76 C70 119.8(11) . . ?
O71 S7 O72 112.8(7) . . ?
O71 S7 O73 110.3(7) . . ?
O72 S7 O73 112.3(7) . . ?
O71 S7 C74 107.1(5) . . ?
O72 S7 C74 107.1(6) . . ?
O73 S7 C74 107.0(5) . . ?
C72 C80 C86 110.6(10) . . ?
C72 C80 H80A 109.5 . . ?
C86 C80 H80A 109.5 . . ?
C72 C80 H80B 109.5 . . ?
C86 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
O8 C81 C86 117.7(12) . . ?
O8 C81 C82 121.0(11) . . ?
C86 C81 C82 121.3(13) . . ?
C83 C82 C81 118.9(11) . . ?
C83 C82 C50 119.7(11) . . ?
C81 C82 C50 121.4(11) . . ?
C82 C83 C84 121.4(13) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C83 C84 C85 119.4(15) . . ?
C83 C84 S8 121.7(11) . . ?
C85 C84 S8 118.9(11) . . ?
C86 C85 C84 120.2(13) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 118.6(12) . . ?
C85 C86 C80 119.1(13) . . ?
C81 C86 C80 122.3(15) . . ?
O84 S8 O86 113.4(8) . . ?
O81 S8 O83 112.5(7) . . ?
O81 S8 O82 110.9(7) . . ?
O83 S8 O82 110.5(7) . . ?
O84 S8 O85 110.5(7) . . ?
O86 S8 O85 109.8(7) . . ?
O84 S8 C84 108.6(7) . . ?
O81 S8 C84 108.4(7) . . ?
O86 S8 C84 108.1(7) . . ?
O83 S8 C84 107.9(7) . . ?
O82 S8 C84 106.3(7) . . ?
O85 S8 C84 106.1(7) . . ?
C121 P1 C131 107.8(6) . . ?
C121 P1 C111 111.2(5) . . ?
C131 P1 C111 107.7(5) . . ?
C121 P1 C141 106.9(5) . . ?
C131 P1 C141 112.0(5) . . ?
C111 P1 C141 111.2(4) . . ?
C112 C111 C116 120.3(9) . . ?
C112 C111 P1 121.3(8) . . ?
C116 C111 P1 118.3(8) . . ?
C113 C112 C111 120.4(11) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 119.6(12) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 121.9(10) . . ?
C113 C114 H114 119.0 . . ?
C115 C114 H114 119.0 . . ?
C114 C115 C116 119.3(12) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C111 C116 C115 118.4(11) . . ?
C111 C116 H116 120.8 . . ?
C115 C116 H116 120.8 . . ?
C122 C121 C126 120.5(12) . . ?
C122 C121 P1 118.5(9) . . ?
C126 C121 P1 121.0(10) . . ?
C121 C122 C123 118.3(16) . . ?
C121 C122 H122 120.8 . . ?
C123 C122 H122 120.8 . . ?
C124 C123 C122 117.8(18) . . ?
C124 C123 H123 121.1 . . ?
C122 C123 H123 121.1 . . ?
C125 C124 C123 125.1(16) . . ?
C125 C124 H124 117.5 . . ?
C123 C124 H124 117.5 . . ?
C124 C125 C126 118.6(17) . . ?
C124 C125 H125 120.7 . . ?
C126 C125 H125 120.7 . . ?
C125 C126 C121 119.4(16) . . ?
C125 C126 H126 120.3 . . ?
C121 C126 H126 120.3 . . ?
C136 C131 C132 119.7(12) . . ?
C136 C131 P1 124.6(8) . . ?
C132 C131 P1 115.6(10) . . ?
C133 C132 C131 116.9(14) . . ?
C133 C132 H132 121.6 . . ?
C131 C132 H132 121.6 . . ?
C134 C133 C132 122.6(14) . . ?
C134 C133 H133 118.7 . . ?
C132 C133 H133 118.7 . . ?
C133 C134 C135 119.7(14) . . ?
C133 C134 H134 120.2 . . ?
C135 C134 H134 120.2 . . ?
C134 C135 C136 120.7(14) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C131 C136 C135 120.3(12) . . ?
C131 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C142 C141 C146 122.2(9) . . ?
C142 C141 P1 121.4(7) . . ?
C146 C141 P1 116.3(8) . . ?
C141 C142 C143 118.9(9) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C144 C143 C142 119.0(11) . . ?
C144 C143 H143 120.5 . . ?
C142 C143 H143 120.5 . . ?
C143 C144 C145 122.1(10) . . ?
C143 C144 H144 119.0 . . ?
C145 C144 H144 119.0 . . ?
C144 C145 C146 119.3(10) . . ?
C144 C145 H145 120.4 . . ?
C146 C145 H145 120.4 . . ?
C145 C146 C141 118.5(10) . . ?
C145 C146 H146 120.8 . . ?
C141 C146 H146 120.8 . . ?
C231 P2 C241 109.7(5) . . ?
C231 P2 C221 107.8(5) . . ?
C241 P2 C221 111.0(5) . . ?
C231 P2 C211 109.7(5) . . ?
C241 P2 C211 108.3(5) . . ?
C221 P2 C211 110.4(5) . . ?
C212 C211 C216 120.7(11) . . ?
C212 C211 P2 121.4(9) . . ?
C216 C211 P2 117.9(9) . . ?
C213 C212 C211 120.3(13) . . ?
C213 C212 H212 119.8 . . ?
C211 C212 H212 119.8 . . ?
C212 C213 C214 119.8(13) . . ?
C212 C213 H213 120.1 . . ?
C214 C213 H213 120.1 . . ?
C215 C214 C213 119.9(12) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C214 C215 C216 119.8(14) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C215 C216 C211 119.3(13) . . ?
C215 C216 H216 120.3 . . ?
C211 C216 H216 120.3 . . ?
C226 C221 C222 119.2(11) . . ?
C226 C221 P2 121.3(9) . . ?
C222 C221 P2 119.4(9) . . ?
C223 C222 C221 121.3(12) . . ?
C223 C222 H222 119.4 . . ?
C221 C222 H222 119.4 . . ?
C222 C223 C224 120.6(11) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C223 C224 C225 118.3(12) . . ?
C223 C224 H224 120.9 . . ?
C225 C224 H224 120.9 . . ?
C226 C225 C224 119.3(12) . . ?
C226 C225 H225 120.3 . . ?
C224 C225 H225 120.3 . . ?
C221 C226 C225 121.2(11) . . ?
C221 C226 H226 119.4 . . ?
C225 C226 H226 119.4 . . ?
C236 C231 C232 118.2(11) . . ?
C236 C231 P2 119.2(9) . . ?
C232 C231 P2 122.5(8) . . ?
C233 C232 C231 119.2(10) . . ?
C233 C232 H232 120.4 . . ?
C231 C232 H232 120.4 . . ?
C234 C233 C232 121.7(11) . . ?
C234 C233 H233 119.1 . . ?
C232 C233 H233 119.1 . . ?
C233 C234 C235 120.6(12) . . ?
C233 C234 H234 119.7 . . ?
C235 C234 H234 119.7 . . ?
C234 C235 C236 118.2(11) . . ?
C234 C235 H235 120.9 . . ?
C236 C235 H235 120.9 . . ?
C235 C236 C231 121.9(11) . . ?
C235 C236 H236 119.0 . . ?
C231 C236 H236 119.0 . . ?
C242 C241 C246 121.3(11) . . ?
C242 C241 P2 118.6(9) . . ?
C246 C241 P2 120.1(10) . . ?
C241 C242 C243 120.4(14) . . ?
C241 C242 H242 119.8 . . ?
C243 C242 H242 119.8 . . ?
C242 C243 C244 119.5(15) . . ?
C242 C243 H243 120.2 . . ?
C244 C243 H243 120.2 . . ?
C245 C244 C243 119.7(13) . . ?
C245 C244 H244 120.2 . . ?
C243 C244 H244 120.2 . . ?
C244 C245 C246 121.9(14) . . ?
C244 C245 H245 119.1 . . ?
C246 C245 H245 119.1 . . ?
C245 C246 C241 117.1(14) . . ?
C245 C246 H246 121.5 . . ?
C241 C246 H246 121.5 . . ?
C301 C300 H30K 109.5 . . ?
C301 C300 H30L 109.5 . . ?
H30K C300 H30L 109.5 . . ?
C301 C300 H30M 109.5 . . ?
H30K C300 H30M 109.5 . . ?
H30L C300 H30M 109.5 . . ?
C300 C301 C302 106.4(16) . . ?
C300 C301 H30C 110.4 . . ?
C302 C301 H30C 110.4 . . ?
C300 C301 H30D 110.4 . . ?
C302 C301 H30D 110.4 . . ?
H30C C301 H30D 108.6 . . ?
C303 C302 C301 118.2(15) . . ?
C303 C302 H30E 107.8 . . ?
C301 C302 H30E 107.8 . . ?
C303 C302 H30F 107.8 . . ?
C301 C302 H30F 107.8 . . ?
H30E C302 H30F 107.1 . . ?
N1 C303 C302 108.1(14) . . ?
N1 C303 H30G 110.1 . . ?
C302 C303 H30G 110.1 . . ?
N1 C303 H30H 110.1 . . ?
C302 C303 H30H 110.1 . . ?
H30G C303 H30H 108.4 . . ?
C304 N1 C306 109.7(13) . . ?
C304 N1 C303 125.3(14) . . ?
C306 N1 C303 124.4(14) . . ?
N1 C304 N2 109.4(12) . . ?
N1 C304 H304 125.3 . . ?
N2 C304 H304 125.3 . . ?
C304 N2 C305 107.4(12) . . ?
C304 N2 C307 128.1(12) . . ?
C305 N2 C307 124.3(13) . . ?
C306 C305 N2 106.3(15) . . ?
C306 C305 H305 126.8 . . ?
N2 C305 H305 126.8 . . ?
C305 C306 N1 107.1(13) . . ?
C305 C306 H306 126.5 . . ?
N1 C306 H306 126.5 . . ?
N2 C307 C308 111.8(11) . . ?
N2 C307 H30I 109.3 . . ?
C308 C307 H30I 109.3 . . ?
N2 C307 H30J 109.3 . . ?
C308 C307 H30J 109.3 . . ?
H30I C307 H30J 107.9 . . ?
C313 C308 C309 118.4(11) . . ?
C313 C308 C307 123.4(12) . . ?
C309 C308 C307 118.1(11) . . ?
C308 C309 C310 119.9(11) . . ?
C308 C309 H309 120.0 . . ?
C310 C309 H309 120.0 . . ?
C311 C310 C309 118.1(12) . . ?
C311 C310 H310 121.0 . . ?
C309 C310 H310 121.0 . . ?
C312 C311 O300 125.7(12) . . ?
C312 C311 C310 121.2(12) . . ?
O300 C311 C310 113.1(12) . . ?
C311 C312 C313 118.6(11) . . ?
C311 C312 H312 120.7 . . ?
C313 C312 H312 120.7 . . ?
C308 C313 C312 123.6(11) . . ?
C308 C313 H313 118.2 . . ?
C312 C313 H313 118.2 . . ?
C311 O300 C314 118.6(11) . . ?
O300 C314 C315 115.7(12) . . ?
O300 C314 H31A 108.4 . . ?
C315 C314 H31A 108.4 . . ?
O300 C314 H31B 108.4 . . ?
C315 C314 H31B 108.4 . . ?
H31A C314 H31B 107.4 . . ?
C317 C315 C316 118.3(11) 2_676 . ?
C317 C315 C314 122.3(14) 2_676 . ?
C316 C315 C314 119.0(15) . . ?
C317 C316 C315 117.9(14) . . ?
C317 C316 H316 121.1 . . ?
C315 C316 H316 121.1 . . ?
C315 C317 C316 123.6(15) 2_676 . ?
C315 C317 H317 118.2 2_676 . ?
C316 C317 H317 118.2 . . ?
C401 C400 H40K 109.5 . . ?
C401 C400 H40L 109.5 . . ?
H40K C400 H40L 109.5 . . ?
C401 C400 H40M 109.5 . . ?
H40K C400 H40M 109.5 . . ?
H40L C400 H40M 109.5 . . ?
C400 C401 C402 110.0(16) . . ?
C400 C401 H40C 109.7 . . ?
C402 C401 H40C 109.7 . . ?
C400 C401 H40D 109.7 . . ?
C402 C401 H40D 109.7 . . ?
H40C C401 H40D 108.2 . . ?
C401 C402 C403 109.5(16) . . ?
C401 C402 H40E 109.8 . . ?
C403 C402 H40E 109.8 . . ?
C401 C402 H40F 109.8 . . ?
C403 C402 H40F 109.8 . . ?
H40E C402 H40F 108.2 . . ?
N3 C403 C402 107.6(14) . . ?
N3 C403 H40G 110.2 . . ?
C402 C403 H40G 110.2 . . ?
N3 C403 H40H 110.2 . . ?
C402 C403 H40H 110.2 . . ?
H40G C403 H40H 108.5 . . ?
C404 N3 C406 110.5(16) . . ?
C404 N3 C403 127(2) . . ?
C406 N3 C403 122.4(18) . . ?
N3 C404 N4 110(2) . . ?
N3 C404 H404 125.0 . . ?
N4 C404 H404 125.0 . . ?
C405 N4 C404 104.2(17) . . ?
C405 N4 C407 132.8(16) . . ?
C404 N4 C407 122.9(18) . . ?
N4 C405 C406 113(2) . . ?
N4 C405 H405 123.6 . . ?
C406 C405 H405 123.6 . . ?
C405 C406 N3 103(2) . . ?
C405 C406 H406 128.7 . . ?
N3 C406 H406 128.7 . . ?
N4 C407 C408 113.2(9) . . ?
N4 C407 H40I 108.9 . . ?
C408 C407 H40I 108.9 . . ?
N4 C407 H40J 108.9 . . ?
C408 C407 H40J 108.9 . . ?
H40I C407 H40J 107.8 . . ?
C409 C408 C413 119(2) . . ?
C409 C408 C407 124(2) . . ?
C413 C408 C407 117(2) . . ?
C410 C409 C408 120(3) . . ?
C410 C409 H409 119.8 . . ?
C408 C409 H409 119.8 . . ?
C409 C410 C411 123(3) . . ?
C409 C410 H410 118.6 . . ?
C411 C410 H410 118.6 . . ?
O400 C411 C410 118(2) . . ?
O400 C411 C412 124(2) . . ?
C410 C411 C412 118(3) . . ?
C413 C412 C411 119(3) . . ?
C413 C412 H412 120.3 . . ?
C411 C412 H412 120.3 . . ?
C412 C413 C408 120(3) . . ?
C412 C413 H413 119.9 . . ?
C408 C413 H413 119.9 . . ?
C411 O400 C414 117(2) . . ?
O400 C414 C415 111(2) . . ?
O400 C414 H41A 109.5 . . ?
C415 C414 H41A 109.5 . . ?
O400 C414 H41B 109.5 . . ?
C415 C414 H41B 109.5 . . ?
H41A C414 H41B 108.1 . . ?
C517 C415 C416 119(2) . . ?
C517 C415 C414 122(2) . . ?
C416 C415 C414 119(3) . . ?
C417 C416 C415 117(2) . . ?
C417 C416 H416 121.3 . . ?
C415 C416 H416 121.3 . . ?
C515 C417 C416 123(3) . . ?
C515 C417 H417 118.6 . . ?
C416 C417 H417 118.6 . . ?
C415 C517 C516 120(2) . . ?
C415 C517 H517 120.2 . . ?
C516 C517 H517 120.2 . . ?
C515 C516 C517 121(3) . . ?
C515 C516 H516 119.3 . . ?
C517 C516 H516 119.3 . . ?
C417 C515 C516 119(3) . . ?
C417 C515 C514 121(2) . . ?
C516 C515 C514 120(2) . . ?
O500 C514 C515 109(2) . . ?
O500 C514 H51A 110.0 . . ?
C515 C514 H51A 110.0 . . ?
O500 C514 H51B 110.0 . . ?
C515 C514 H51B 110.0 . . ?
H51A C514 H51B 108.4 . . ?
C511 O500 C514 116.2(19) . . ?
C508 C513 C512 125(3) . . ?
C508 C513 H513 117.5 . . ?
C512 C513 H513 117.5 . . ?
C513 C512 C511 120(3) . . ?
C513 C512 H512 120.1 . . ?
C511 C512 H512 120.1 . . ?
O500 C511 C512 125(2) . . ?
O500 C511 C510 117(2) . . ?
C512 C511 C510 119(2) . . ?
C511 C510 C509 119(2) . . ?
C511 C510 H510 120.3 . . ?
C509 C510 H510 120.3 . . ?
C508 C509 C510 120(2) . . ?
C508 C509 H509 120.1 . . ?
C510 C509 H509 120.1 . . ?
C513 C508 C509 117.4(19) . . ?
C513 C508 C507 123(2) . . ?
C509 C508 C507 120(2) . . ?
N4' C507 C508 111.6(6) . . ?
N4' C507 H50C 109.3 . . ?
C508 C507 H50C 109.3 . . ?
N4' C507 H50D 109.3 . . ?
C508 C507 H50D 109.3 . . ?
H50C C507 H50D 108.0 . . ?
N3' C506 C505 111(3) . . ?
N3' C506 H506 124.6 . . ?
C505 C506 H506 124.6 . . ?
C506 C505 N4' 103(2) . . ?
C506 C505 H505 128.4 . . ?
N4' C505 H505 128.4 . . ?
C504 N4' C507 129(2) . . ?
C504 N4' C505 108.4(19) . . ?
C507 N4' C505 122.8(19) . . ?
N4' C504 N3' 109(2) . . ?
N4' C504 H504 125.4 . . ?
N3' C504 H504 125.4 . . ?
C506 N3' C504 108.3(17) . . ?
C506 N3' C503 131(2) . . ?
C504 N3' C503 120.6(19) . . ?
N3' C503 C502 113(3) . . ?
N3' C503 H50E 109.0 . . ?
C502 C503 H50E 109.0 . . ?
N3' C503 H50F 109.0 . . ?
C502 C503 H50F 109.0 . . ?
H50E C503 H50F 107.8 . . ?
C503 C502 C501 110.1(16) . . ?
C503 C502 H50G 109.6 . . ?
C501 C502 H50G 109.6 . . ?
C503 C502 H50H 109.6 . . ?
C501 C502 H50H 109.6 . . ?
H50G C502 H50H 108.1 . . ?
C502 C501 C500 109.4(16) . . ?
C502 C501 H50I 109.8 . . ?
C500 C501 H50I 109.8 . . ?
C502 C501 H50J 109.8 . . ?
C500 C501 H50J 109.8 . . ?
H50I C501 H50J 108.2 . . ?
C501 C500 H50K 109.5 . . ?
C501 C500 H50L 109.5 . . ?
H50K C500 H50L 109.5 . . ?
C501 C500 H50M 109.5 . . ?
H50K C500 H50M 109.5 . . ?
H50L C500 H50M 109.5 . . ?

_refine_diff_density_max         4.016
_refine_diff_density_min         -3.202
_refine_diff_density_rms         0.140

# 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 -0.036 0.424 0.107 57 15 ' '
2 0.035 0.576 0.893 58 15 ' '
3 0.214 0.502 0.109 7 2 ' '
4 0.208 0.640 0.141 9 2 ' '
5 0.415 0.821 0.160 10 1 ' '
6 0.584 0.179 0.840 10 1 ' '
7 0.792 0.360 0.859 9 2 ' '
8 0.786 0.498 0.891 6 2 ' '
_platon_squeeze_details          ?


_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_140802f
_database_code_depnum_ccdc_archive 'CCDC 1038273'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

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


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 O4'
_chemical_formula_sum            'C22 H22 O4'
_chemical_formula_weight         350.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   19.6775(18)
_cell_length_b                   7.2816(9)
_cell_length_c                   6.0174(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.137(9)
_cell_angle_gamma                90
_cell_volume                     857.25(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    872
_cell_measurement_theta_min      4.5330
_cell_measurement_theta_max      66.3250

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            3271
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.520
_diffrn_reflns_theta_max         67.206
_diffrn_reflns_theta_full        67.206
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             1505
_reflns_number_gt                1150
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0570P)²+0.5000P] 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         1505
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
O1 O 0.02077(19) 0.4230(8) -0.1882(7) 0.0590(14) Uani 0.5 1 d . . P A 1
H1 H 0.0121 0.4817 -0.0744 0.089 Uiso 0.5 1 calc R U P A 1
O1' O 0.02135(19) 0.5980(8) -0.1744(7) 0.0605(14) Uani 0.5 1 d . . P A 2
H1' H 0.0118 0.5282 -0.0710 0.091 Uiso 0.5 1 calc R U P A 2
O2 O 0.34079(8) 0.5143(2) 0.1319(2) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.06873(12) 0.5149(4) -0.2913(4) 0.0335(6) Uani 1 1 d . . . . .
H1A H 0.0545 0.6451 -0.3081 0.040 Uiso 0.5 1 calc R U P A 1
H1B H 0.0695 0.4635 -0.4434 0.040 Uiso 0.5 1 calc R U P A 1
H1C H 0.0698 0.5803 -0.4352 0.040 Uiso 0.5 1 calc R U P A 2
H1D H 0.0536 0.3875 -0.3260 0.040 Uiso 0.5 1 calc R U P A 2
C2 C 0.14051(11) 0.5089(3) -0.1740(4) 0.0271(5) Uani 1 1 d . . . . .
C3 C 0.19339(11) 0.5959(3) -0.2688(4) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.1840 0.6572 -0.4081 0.034 Uiso 1 1 calc R U . . .
C4 C 0.25935(11) 0.5947(3) -0.1641(3) 0.0285(5) Uani 1 1 d . . . . .
H4 H 0.2947 0.6557 -0.2308 0.034 Uiso 1 1 calc R U . . .
C5 C 0.27411(11) 0.5039(3) 0.0398(3) 0.0265(5) Uani 1 1 d . . . . .
C6 C 0.22198(12) 0.4149(3) 0.1365(4) 0.0297(6) Uani 1 1 d . . . . .
H6 H 0.2315 0.3517 0.2745 0.036 Uiso 1 1 calc R U . . .
C7 C 0.15598(11) 0.4195(3) 0.0287(4) 0.0288(6) Uani 1 1 d . . . . .
H7 H 0.1204 0.3597 0.0956 0.035 Uiso 1 1 calc R U . . .
C8 C 0.35804(12) 0.4258(4) 0.3433(4) 0.0313(6) Uani 1 1 d . . . . .
H8A H 0.3515 0.2914 0.3273 0.038 Uiso 1 1 calc R U . . .
H8B H 0.3281 0.4713 0.4534 0.038 Uiso 1 1 calc R U . . .
C9 C 0.43129(11) 0.4675(3) 0.4221(4) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.44913(12) 0.5432(4) 0.6332(4) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.4144 0.5733 0.7251 0.038 Uiso 1 1 calc R U . . .
C11 C 0.51676(12) 0.5750(4) 0.7103(4) 0.0311(6) Uani 1 1 d . . . . .
H11 H 0.5280 0.6262 0.8548 0.037 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 C1 1.360(5) . ?
O1 H1 0.8400 . ?
O1' C1 1.368(5) . ?
O1' H1' 0.8400 . ?
O2 C5 1.371(3) . ?
O2 C8 1.435(3) . ?
C1 C2 1.510(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C7 1.387(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.499(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.395(3) . ?
C9 C11 1.396(3) 3_666 ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C9 1.396(3) 3_666 ?
C11 H11 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
C1 O1 H1 109.5 . . ?
C1 O1' H1' 109.5 . . ?
C5 O2 C8 117.34(17) . . ?
O1 C1 C2 115.6(2) . . ?
O1' C1 C2 115.3(2) . . ?
O1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
O1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
O1' C1 H1C 108.5 . . ?
C2 C1 H1C 108.5 . . ?
O1' C1 H1D 108.5 . . ?
C2 C1 H1D 108.5 . . ?
H1C C1 H1D 107.5 . . ?
C7 C2 C3 118.1(2) . . ?
C7 C2 C1 122.0(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O2 C5 C6 125.0(2) . . ?
O2 C5 C4 115.42(19) . . ?
C6 C5 C4 119.6(2) . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C2 C7 C6 121.9(2) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O2 C8 C9 108.52(19) . . ?
O2 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C11 118.6(2) . 3_666 ?
C10 C9 C8 120.5(2) . . ?
C11 C9 C8 120.8(2) 3_666 . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C9 120.6(2) . 3_666 ?
C10 C11 H11 119.7 . . ?
C9 C11 H11 119.7 3_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
O1 H1 O1 0.84 1.90 2.729(11) 168.5 3_565
O1' H1' O1' 0.84 1.91 2.743(11) 170.0 3_565

_refine_diff_density_max         0.166
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.050



