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

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

data_sc8_phen
_database_code_depnum_ccdc_archive 'CCDC 1437840'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 O32 S8 8-, 8(C12 H9 N2 1+), 15H2O'
_chemical_formula_sum            'C152 H142 N16 O47 S8'
_chemical_formula_weight         3201.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   18.0000(9)
_cell_length_b                   18.933(1)
_cell_length_c                   28.187(2)
_cell_angle_alpha                76.131(2)
_cell_angle_beta                 71.402(3)
_cell_angle_gamma                86.574(3)
_cell_volume                     8837.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110028
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      18.85

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3340.0
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48332
_diffrn_reflns_av_R_equivalents  0.2024
_diffrn_reflns_av_sigmaI/netI    0.1767
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         18.84
_reflns_number_total             13785
_reflns_number_gt                6838
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'Collect data collection software (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0054(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13785
_refine_ls_number_parameters     2691
_refine_ls_number_restraints     2899
_refine_ls_R_factor_all          0.3207
_refine_ls_R_factor_gt           0.2200
_refine_ls_wR_factor_ref         0.5243
_refine_ls_wR_factor_gt          0.4847
_refine_ls_goodness_of_fit_ref   1.678
_refine_ls_restrained_S_all      1.632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6226(10) 0.9114(12) 0.5073(8) 0.067(2) Uani 1 1 d U . .
C2A C 0.6377(9) 0.9652(11) 0.5308(8) 0.067(2) Uani 1 1 d U A .
H2A H 0.6565 0.9515 0.5596 0.080 Uiso 1 1 calc R . .
C3A C 0.6250(10) 1.0370(11) 0.5117(8) 0.067(2) Uani 1 1 d U . .
C4A C 0.6072(9) 1.0594(12) 0.4648(7) 0.067(2) Uani 1 1 d U A .
H4A H 0.6033 1.1096 0.4501 0.080 Uiso 1 1 calc R . .
C5A C 0.5952(10) 1.0055(12) 0.4399(8) 0.067(2) Uani 1 1 d U . .
C6A C 0.5999(10) 0.9307(11) 0.4657(8) 0.067(2) Uani 1 1 d U A .
C7A C 0.5737(10) 1.0243(11) 0.3916(7) 0.067(2) Uani 1 1 d U A .
H7A1 H 0.5161 1.0198 0.4003 0.080 Uiso 1 1 calc R . .
H7A2 H 0.5982 0.9895 0.3702 0.080 Uiso 1 1 calc R . .
C1B C 0.6010(12) 1.1037(13) 0.3601(8) 0.081(5) Uani 1 1 d U . .
C2B C 0.5469(12) 1.1575(12) 0.3591(8) 0.082(5) Uani 1 1 d U A .
H2B H 0.4943 1.1462 0.3805 0.099 Uiso 1 1 calc R . .
C3B C 0.5637(12) 1.2254(13) 0.3297(8) 0.082(5) Uani 1 1 d U . .
C4B C 0.6403(12) 1.2396(12) 0.2972(7) 0.084(5) Uani 1 1 d U A .
H4B H 0.6520 1.2875 0.2763 0.101 Uiso 1 1 calc R . .
C5B C 0.7028(12) 1.1897(13) 0.2920(8) 0.076(4) Uani 1 1 d U . .
C6B C 0.6776(12) 1.1234(12) 0.3253(7) 0.075(5) Uani 1 1 d U A .
C7B C 0.7778(11) 1.2013(12) 0.2585(7) 0.073(5) Uani 1 1 d U A .
H7B1 H 0.8146 1.1747 0.2758 0.088 Uiso 1 1 calc R . .
H7B2 H 0.7911 1.2538 0.2497 0.088 Uiso 1 1 calc R . .
C1C C 0.7891(12) 1.1764(13) 0.2082(8) 0.082(5) Uani 1 1 d U . .
C2C C 0.7558(12) 1.2142(13) 0.1740(8) 0.088(5) Uani 1 1 d U A .
H2C H 0.7286 1.2575 0.1798 0.106 Uiso 1 1 calc R . .
C3C C 0.7614(12) 1.1893(14) 0.1281(8) 0.094(5) Uani 1 1 d U . .
C4C C 0.7995(12) 1.1243(13) 0.1237(8) 0.089(5) Uani 1 1 d U A .
H4C H 0.7984 1.1034 0.0965 0.106 Uiso 1 1 calc R . .
C5C C 0.8382(12) 1.0893(13) 0.1562(9) 0.083(5) Uani 1 1 d U . .
C6C C 0.8297(12) 1.1112(12) 0.1967(8) 0.078(5) Uani 1 1 d U A .
C7C C 0.8821(10) 1.0201(11) 0.1429(6) 0.064(6) Uani 1 1 d . A .
H7C1 H 0.8686 0.9791 0.1737 0.076 Uiso 1 1 calc R . .
H7C2 H 0.8670 1.0064 0.1154 0.076 Uiso 1 1 calc R . .
C1D C 0.9711(13) 1.0377(13) 0.1244(8) 0.076(5) Uani 1 1 d U . .
C2D C 1.0012(12) 1.1063(13) 0.1109(7) 0.076(5) Uani 1 1 d U A .
H2D H 0.9673 1.1467 0.1129 0.092 Uiso 1 1 calc R . .
C3D C 1.0846(13) 1.1175(12) 0.0936(8) 0.083(5) Uani 1 1 d U . .
C4D C 1.1303(14) 1.0608(13) 0.0949(8) 0.091(5) Uani 1 1 d U A .
H4D H 1.1851 1.0685 0.0863 0.110 Uiso 1 1 calc R . .
C5D C 1.1001(14) 0.9872(14) 0.1088(8) 0.089(5) Uani 1 1 d U . .
C6D C 1.0218(13) 0.9796(12) 0.1220(8) 0.084(5) Uani 1 1 d U A .
C7D C 1.1566(13) 0.9214(14) 0.1130(10) 0.119(10) Uani 1 1 d . A .
H7D1 H 1.1272 0.8759 0.1188 0.142 Uiso 1 1 calc R . .
H7D2 H 1.1994 0.9268 0.0799 0.142 Uiso 1 1 calc R . .
C1E C 1.1914(14) 0.9152(16) 0.1552(11) 0.126(7) Uani 1 1 d U . .
C2E C 1.2610(14) 0.9361(15) 0.1493(11) 0.137(7) Uani 1 1 d U A .
H2E H 1.2926 0.9575 0.1152 0.164 Uiso 1 1 calc R . .
C3E C 1.2957(13) 0.9300(16) 0.1902(12) 0.139(7) Uani 1 1 d U . .
C4E C 1.2484(13) 0.8936(14) 0.2354(10) 0.131(7) Uani 1 1 d U A .
H4E H 1.2663 0.8850 0.2645 0.157 Uiso 1 1 calc R . .
C5E C 1.1753(14) 0.8680(16) 0.2420(11) 0.126(7) Uani 1 1 d U . .
C6E C 1.1437(12) 0.8754(15) 0.2005(11) 0.126(7) Uani 1 1 d U A .
C7E C 1.1317(11) 0.8268(12) 0.2951(9) 0.091(8) Uani 1 1 d . A .
H7E1 H 1.0765 0.8218 0.2966 0.109 Uiso 1 1 calc R . .
H7E2 H 1.1318 0.8575 0.3190 0.109 Uiso 1 1 calc R . .
C1F C 1.1583(11) 0.7520(12) 0.3162(8) 0.073(5) Uani 1 1 d U . .
C2F C 1.2210(11) 0.7213(11) 0.2893(8) 0.081(5) Uani 1 1 d U A .
H2F H 1.2470 0.7443 0.2543 0.097 Uiso 1 1 calc R . .
C3F C 1.2488(11) 0.6560(12) 0.3116(8) 0.076(5) Uani 1 1 d U . .
C4F C 1.2142(11) 0.6196(12) 0.3604(8) 0.075(5) Uani 1 1 d U A .
H4F H 1.2340 0.5744 0.3742 0.090 Uiso 1 1 calc R . .
C5F C 1.1488(11) 0.6495(12) 0.3902(8) 0.069(4) Uani 1 1 d U . .
C6F C 1.1232(10) 0.7135(12) 0.3664(8) 0.070(4) Uani 1 1 d U A .
C7F C 1.1037(10) 0.6138(12) 0.4452(8) 0.086(8) Uani 1 1 d . A .
H7F1 H 1.1357 0.5742 0.4583 0.103 Uiso 1 1 calc R . .
H7F2 H 1.0964 0.6502 0.4663 0.103 Uiso 1 1 calc R . .
C1G C 1.0273(12) 0.5838(10) 0.4525(7) 0.057(4) Uani 1 1 d U . .
C2G C 1.0192(11) 0.5394(10) 0.4260(7) 0.060(4) Uani 1 1 d U A .
H2G H 1.0648 0.5227 0.4038 0.072 Uiso 1 1 calc R . .
C3G C 0.9434(11) 0.5144(10) 0.4289(7) 0.059(4) Uani 1 1 d U . .
C4G C 0.8762(11) 0.5386(10) 0.4624(7) 0.059(4) Uani 1 1 d U A .
H4G H 0.8259 0.5217 0.4654 0.071 Uiso 1 1 calc R . .
C5G C 0.8818(11) 0.5839(10) 0.4895(7) 0.058(4) Uani 1 1 d U . .
C6G C 0.9593(11) 0.6099(9) 0.4890(7) 0.062(4) Uani 1 1 d U A .
C7G C 0.8121(10) 0.6156(10) 0.5241(7) 0.063(6) Uani 1 1 d . A .
H7G1 H 0.7660 0.5827 0.5344 0.075 Uiso 1 1 calc R . .
H7G2 H 0.8236 0.6181 0.5558 0.075 Uiso 1 1 calc R . .
C1H C 0.7926(10) 0.6884(10) 0.4992(7) 0.056(2) Uani 1 1 d U . .
C2H C 0.8377(10) 0.7246(10) 0.4520(7) 0.056(2) Uani 1 1 d U A .
H2H H 0.8841 0.7022 0.4353 0.068 Uiso 1 1 calc R . .
C3H C 0.8187(10) 0.7948(10) 0.4261(6) 0.056(2) Uani 1 1 d U . .
C4H C 0.7501(10) 0.8268(10) 0.4532(7) 0.056(2) Uani 1 1 d U A .
H4H H 0.7362 0.8732 0.4368 0.067 Uiso 1 1 calc R . .
C5H C 0.7043(10) 0.7962(10) 0.4999(7) 0.056(2) Uani 1 1 d U . .
C6H C 0.7247(10) 0.7265(10) 0.5244(6) 0.056(2) Uani 1 1 d U A .
C7H C 0.6342(10) 0.8302(9) 0.5291(6) 0.056(2) Uani 1 1 d U A .
H7H1 H 0.6363 0.8245 0.5645 0.067 Uiso 1 1 calc R . .
H7H2 H 0.5873 0.8028 0.5317 0.067 Uiso 1 1 calc R . .
S1A1 S 0.6321(7) 1.1062(8) 0.5420(5) 0.036(4) Uani 0.50 1 d PD A 1
O1A1 O 0.5571(12) 1.1010(12) 0.5829(7) 0.006(5) Uani 0.50 1 d PU A 1
O2A1 O 0.6439(14) 1.1810(11) 0.5017(9) 0.049(8) Uani 0.50 1 d PDU A 1
O3A1 O 0.6943(17) 1.0924(16) 0.5620(11) 0.055(9) Uani 0.50 1 d PU A 1
S1A2 S 0.6237(11) 1.0898(15) 0.5519(11) 0.179(13) Uani 0.50 1 d PDU A 2
O1A2 O 0.5391(17) 1.119(3) 0.5731(19) 0.176(17) Uani 0.50 1 d PDU A 2
O2A2 O 0.667(3) 1.155(2) 0.5075(19) 0.184(17) Uani 0.50 1 d PDU A 2
O3A2 O 0.685(2) 1.056(3) 0.579(2) 0.166(15) Uani 0.50 1 d PDU A 2
S1B1 S 0.4927(8) 1.2881(12) 0.3270(7) 0.096(7) Uani 0.50 1 d PDU A 1
O1B1 O 0.4635(14) 1.3073(18) 0.3755(9) 0.073(8) Uani 0.50 1 d PDU A 1
O2B1 O 0.5116(16) 1.3393(17) 0.2764(9) 0.090(10) Uani 0.50 1 d PDU A 1
O3B1 O 0.4280(16) 1.2420(17) 0.3212(15) 0.115(10) Uani 0.50 1 d PDU A 1
S1B2 S 0.4924(15) 1.2976(13) 0.3358(8) 0.22(2) Uani 0.50 1 d PD A 2
O1B2 O 0.4199(17) 1.258(2) 0.3580(18) 0.133(16) Uani 0.50 1 d PDU A 2
O2B2 O 0.537(2) 1.3601(19) 0.2974(15) 0.15(2) Uani 0.50 1 d PDU A 2
O3B2 O 0.508(3) 1.326(3) 0.3797(17) 0.16(2) Uani 0.50 1 d PDU A 2
S1C1 S 0.7216(6) 1.2482(6) 0.0810(4) 0.193(6) Uani 1 1 d D A .
O1C1 O 0.7998(14) 1.286(2) 0.0421(15) 0.169(17) Uani 0.50 1 d PDU A 1
O2C1 O 0.6314(9) 1.250(3) 0.1090(14) 0.19(2) Uani 0.50 1 d PD A 1
O3C1 O 0.706(3) 1.1907(18) 0.0533(18) 0.149(15) Uani 0.50 1 d PDU A 1
O1C2 O 0.652(3) 1.200(3) 0.083(2) 0.163(18) Uani 0.50 1 d PDU A 2
O2C2 O 0.765(5) 1.239(5) 0.0252(12) 0.29(2) Uani 0.50 1 d PDU A 2
O3C2 O 0.692(3) 1.3175(17) 0.1023(17) 0.171(17) Uani 0.50 1 d PDU A 2
S1D S 1.1233(6) 1.2064(5) 0.0774(4) 0.140(3) Uani 1 1 d . A .
O1D O 1.0887(12) 1.2359(14) 0.1249(8) 0.179(10) Uani 1 1 d . . .
O2D O 1.0944(17) 1.2480(15) 0.0363(8) 0.223(13) Uani 1 1 d . . .
O3D O 1.2066(12) 1.2012(13) 0.0665(11) 0.209(12) Uani 1 1 d . . .
S1E1 S 1.3913(7) 0.9660(7) 0.1903(5) 0.067(4) Uani 0.50 1 d PD A 1
O1E1 O 1.4461(19) 0.9189(17) 0.1616(12) 0.114(13) Uani 0.50 1 d PDU A 1
O2E1 O 1.4021(18) 1.0302(14) 0.1472(10) 0.118(14) Uani 0.50 1 d PD A 1
O3E1 O 1.3915(16) 0.9684(16) 0.2419(7) 0.089(9) Uani 0.50 1 d PDU A 1
S1E2 S 1.394(3) 0.949(2) 0.152(2) 0.46(4) Uani 0.50 1 d PDU A 2
O1E2 O 1.430(3) 0.903(5) 0.190(2) 0.47(4) Uani 0.50 1 d PDU A 2
O2E2 O 1.429(3) 0.960(4) 0.0917(19) 0.48(4) Uani 0.50 1 d PDU A 2
O3E2 O 1.382(7) 1.005(5) 0.181(3) 0.46(4) Uani 0.50 1 d PDU A 2
S1F1 S 1.3453(10) 0.6213(8) 0.2768(6) 0.084(8) Uani 0.50 1 d PD A 1
O1F1 O 1.4048(14) 0.6790(14) 0.2762(12) 0.073(10) Uani 0.50 1 d PDU A 1
O2F1 O 1.3418(16) 0.6439(16) 0.2256(9) 0.063(9) Uani 0.50 1 d PD A 1
O3F1 O 1.357(3) 0.5570(18) 0.3147(14) 0.12(2) Uani 0.50 1 d PDU A 1
S1F2 S 1.3275(16) 0.6226(14) 0.2735(11) 0.22(2) Uani 0.50 1 d PD A 2
O1F2 O 1.348(2) 0.5521(16) 0.2968(14) 0.081(13) Uani 0.50 1 d PDU A 2
O2F2 O 1.3933(19) 0.675(2) 0.2491(18) 0.131(16) Uani 0.50 1 d PDU A 2
O3F2 O 1.308(2) 0.603(2) 0.2277(14) 0.102(14) Uani 0.50 1 d PDU A 2
S1G S 0.9337(4) 0.4488(4) 0.3955(3) 0.086(2) Uani 1 1 d D A .
O1G O 1.0094(8) 0.4583(10) 0.3475(5) 0.131(7) Uani 1 1 d D . .
O2G O 0.9314(8) 0.3797(7) 0.4301(6) 0.089(5) Uani 1 1 d D . .
O3G O 0.8596(7) 0.4638(9) 0.3839(6) 0.114(6) Uani 1 1 d D . .
S1H S 0.8812(4) 0.8362(4) 0.3659(2) 0.082(2) Uani 1 1 d . A .
O1H O 0.8472(7) 0.9034(8) 0.3474(4) 0.076(4) Uani 1 1 d . . .
O2H O 0.9572(8) 0.8479(8) 0.3736(5) 0.091(5) Uani 1 1 d . . .
O3H O 0.8881(9) 0.7827(9) 0.3357(5) 0.103(5) Uani 1 1 d . . .
O4A O 0.5804(7) 0.8767(8) 0.4459(5) 0.079(4) Uani 1 1 d . . .
H4A1 H 0.5347 0.8611 0.4631 0.118 Uiso 1 1 calc R A .
O4B O 0.7282(8) 1.0624(8) 0.3278(5) 0.086(5) Uani 1 1 d . . .
H4B1 H 0.7640 1.0668 0.2994 0.129 Uiso 1 1 calc R A .
O4C O 0.8586(7) 1.0775(8) 0.2357(5) 0.080(4) Uani 1 1 d . . .
H4C1 H 0.8957 1.0506 0.2246 0.119 Uiso 1 1 calc R A .
O4D O 0.9862(9) 0.9133(8) 0.1360(5) 0.106(6) Uani 1 1 d . . .
H4D1 H 0.978438 0.894921 0.167829 0.158 Uiso 1 1 calc R A .
O4E O 1.0716(7) 0.8521(9) 0.2073(5) 0.094(5) Uani 1 1 d . . .
H4E1 H 1.0384 0.8739 0.2271 0.140 Uiso 1 1 calc R A .
O4F O 1.0554(7) 0.7428(8) 0.3995(6) 0.096(5) Uani 1 1 d . . .
H4F1 H 1.0349 0.7747 0.3814 0.144 Uiso 1 1 calc R A .
O4G O 0.9586(8) 0.6507(8) 0.5199(6) 0.077(4) Uani 1 1 d . . .
H4G1 H 0.9973 0.6413 0.5307 0.115 Uiso 1 1 calc R A .
O4H O 0.6832(7) 0.6881(8) 0.5718(5) 0.087(5) Uani 1 1 d . . .
H4H1 H 0.6369 0.7029 0.5796 0.131 Uiso 1 1 calc R A .
N1X N 0.1829(9) 0.1666(9) 0.3414(6) 0.086(4) Uani 1 1 d DU . .
C1X C 0.1995(11) 0.2042(11) 0.3735(7) 0.088(4) Uani 1 1 d DU . .
H1X H 0.2464 0.1951 0.3823 0.105 Uiso 1 1 calc R . .
C2X C 0.1478(11) 0.2550(11) 0.3926(7) 0.092(4) Uani 1 1 d DU . .
H2X H 0.1587 0.2778 0.4162 0.111 Uiso 1 1 calc R . .
C3X C 0.0812(11) 0.2741(11) 0.3789(7) 0.091(4) Uani 1 1 d DU . .
H3X H 0.0480 0.3112 0.3910 0.109 Uiso 1 1 calc R . .
C4X C 0.0650(10) 0.2369(11) 0.3467(7) 0.091(4) Uani 1 1 d DU . .
C5X C 0.1187(10) 0.1874(10) 0.3252(7) 0.085(4) Uani 1 1 d DU . .
N2X N 0.1530(9) 0.0979(9) 0.2756(6) 0.100(4) Uani 1 1 d DU . .
H2X1 H 0.1947 0.0875 0.2858 0.120 Uiso 1 1 calc R . .
C6X C 0.1381(12) 0.0607(12) 0.2423(8) 0.105(5) Uani 1 1 d DU . .
H6X H 0.1711 0.0228 0.2312 0.126 Uiso 1 1 calc R . .
C7X C 0.0737(12) 0.0810(12) 0.2259(8) 0.104(5) Uani 1 1 d DU . .
H7X H 0.0644 0.0588 0.2014 0.125 Uiso 1 1 calc R . .
C8X C 0.0222(12) 0.1330(12) 0.2443(8) 0.108(4) Uani 1 1 d DU . .
H8X H -0.0238 0.1431 0.2343 0.130 Uiso 1 1 calc R . .
C9X C 0.0371(11) 0.1699(11) 0.2765(8) 0.099(4) Uani 1 1 d DU . .
C10X C 0.1029(11) 0.1506(11) 0.2927(8) 0.095(4) Uani 1 1 d DU . .
C11X C 0.0021(11) 0.2581(11) 0.3280(8) 0.099(4) Uani 1 1 d DU . .
H11X H -0.0307 0.2961 0.3392 0.119 Uiso 1 1 calc R . .
C12X C -0.0133(11) 0.2250(11) 0.2936(8) 0.102(4) Uani 1 1 d DU . .
H12X H -0.0570 0.2389 0.2816 0.123 Uiso 1 1 calc R . .
N1Y N 0.0835(13) 0.0361(13) 0.4354(8) 0.078(7) Uani 0.50 1 d PGDU B 1
C1Y C 0.1470(14) 0.0256(17) 0.4542(11) 0.080(8) Uani 0.50 1 d PGDU B 1
H1Y H 0.1873 -0.0066 0.4421 0.096 Uiso 0.50 1 calc PR B 1
C2Y C 0.1514(15) 0.0621(19) 0.4905(11) 0.079(8) Uani 0.50 1 d PGDU B 1
H2Y H 0.1948 0.0550 0.5033 0.095 Uiso 0.50 1 calc PR B 1
C3Y C 0.0924(17) 0.1092(18) 0.5081(11) 0.078(7) Uani 0.50 1 d PGDU B 1
H3Y H 0.0954 0.1342 0.5329 0.094 Uiso 0.50 1 calc PR B 1
C4Y C 0.0289(15) 0.1197(16) 0.4894(11) 0.079(7) Uani 0.50 1 d PGDU B 1
C5Y C 0.0244(12) 0.0832(12) 0.4530(8) 0.078(7) Uani 0.50 1 d PGDU B 1
N2Y N -0.0436(16) 0.0571(16) 0.3980(11) 0.087(7) Uani 0.50 1 d PGDU B 1
H2Y1 H -0.0052 0.0289 0.3857 0.105 Uiso 0.50 1 calc PR B 1
C6Y C -0.1097(17) 0.0639(17) 0.3819(11) 0.088(8) Uani 0.50 1 d PGDU B 1
H6Y H -0.1134 0.0381 0.3577 0.105 Uiso 0.50 1 calc PR B 1
C7Y C -0.1703(15) 0.1084(18) 0.4013(12) 0.088(8) Uani 0.50 1 d PGDU B 1
H7Y H -0.2155 0.1131 0.3903 0.106 Uiso 0.50 1 calc PR B 1
C8Y C -0.1649(15) 0.1462(17) 0.4367(12) 0.087(8) Uani 0.50 1 d PGDU B 1
H8Y H -0.2064 0.1767 0.4500 0.105 Uiso 0.50 1 calc PR B 1
C9Y C -0.0989(17) 0.1394(18) 0.4528(13) 0.084(7) Uani 0.50 1 d PGDU B 1
C10Y C -0.0382(16) 0.0949(19) 0.4334(13) 0.083(7) Uani 0.50 1 d PGDU B 1
C11Y C -0.0316(17) 0.1647(18) 0.5083(12) 0.079(7) Uani 0.50 1 d PDU B 1
H11Y H -0.0294 0.1885 0.5340 0.095 Uiso 0.50 1 calc PR B 1
C12Y C -0.0952(17) 0.1750(18) 0.4898(12) 0.083(7) Uani 0.50 1 d PDU B 1
H12Y H -0.1362 0.2063 0.5025 0.100 Uiso 0.50 1 calc PR B 1
N1O N 0.0338(13) 0.1166(11) 0.4837(8) 0.075(7) Uani 0.50 1 d PGDU C 2
C5O C 0.0295(11) 0.0736(10) 0.4509(8) 0.074(7) Uani 0.50 1 d PGDU C 2
C4O C 0.0928(11) 0.0313(13) 0.4319(9) 0.078(7) Uani 0.50 1 d PGDU C 2
C3O C 0.1603(12) 0.0320(16) 0.4457(11) 0.079(8) Uani 0.50 1 d PGU C 2
H3O H 0.2035 0.0030 0.4327 0.095 Uiso 0.50 1 calc PR C 2
C2O C 0.1645(13) 0.0749(18) 0.4784(12) 0.079(8) Uani 0.50 1 d PGU C 2
H2O H 0.2107 0.0754 0.4878 0.095 Uiso 0.50 1 calc PR C 2
C1O C 0.1013(15) 0.1172(15) 0.4974(10) 0.076(8) Uani 0.50 1 d PGDU C 2
H1O H 0.1042 0.1466 0.5198 0.091 Uiso 0.50 1 calc PR C 2
N2O N -0.1008(12) 0.1152(13) 0.4562(10) 0.070(7) Uani 0.50 1 d PGDU C 2
H2O1 H -0.0988 0.1407 0.4781 0.084 Uiso 0.50 1 calc PR C 2
C6O C -0.1688(11) 0.1138(13) 0.4431(11) 0.070(7) Uani 0.50 1 d PGDU C 2
H6O H -0.2131 0.1404 0.4578 0.085 Uiso 0.50 1 calc PR C 2
C7O C -0.1720(13) 0.0735(15) 0.4085(11) 0.071(7) Uani 0.50 1 d PGDU C 2
H7O H -0.2184 0.0726 0.3995 0.085 Uiso 0.50 1 calc PR C 2
C8O C -0.1071(16) 0.0346(15) 0.3870(12) 0.075(7) Uani 0.50 1 d PGDU C 2
H8O H -0.1093 0.0071 0.3634 0.090 Uiso 0.50 1 calc PR C 2
C9O C -0.0391(15) 0.0360(17) 0.4001(12) 0.077(7) Uani 0.50 1 d PGDU C 2
C10O C -0.0360(13) 0.0763(16) 0.4347(12) 0.074(7) Uani 0.50 1 d PGDU C 2
C11O C 0.0897(15) -0.0097(17) 0.3975(12) 0.081(7) Uani 0.50 1 d PDU C 2
H11O H 0.1317 -0.0405 0.3858 0.097 Uiso 0.50 1 calc PR C 2
C12O C 0.0247(15) -0.0054(17) 0.3805(12) 0.081(7) Uani 0.50 1 d PDU C 2
H12O H 0.0239 -0.0307 0.3553 0.097 Uiso 0.50 1 calc PR C 2
N1Z N 0.3108(6) 0.3403(7) 0.2838(4) 0.127(5) Uani 1 1 d GDU . .
H1ZN H 0.3525 0.3133 0.2827 0.152 Uiso 1 1 calc R . .
C1Z C 0.2943(9) 0.3929(8) 0.3125(5) 0.128(5) Uani 1 1 d GDU . .
H1Z H 0.3281 0.3996 0.3310 0.153 Uiso 1 1 calc R . .
C2Z C 0.2284(9) 0.4356(7) 0.3141(5) 0.129(5) Uani 1 1 d GDU . .
H2Z H 0.2172 0.4716 0.3337 0.155 Uiso 1 1 calc R . .
C3Z C 0.1790(8) 0.4258(7) 0.2870(6) 0.131(5) Uani 1 1 d GDU . .
H3Z H 0.1339 0.4550 0.2881 0.158 Uiso 1 1 calc R . .
C4Z C 0.1954(7) 0.3732(8) 0.2583(5) 0.130(5) Uani 1 1 d GDU . .
C5Z C 0.2613(7) 0.3304(6) 0.2567(4) 0.131(4) Uani 1 1 d GDU . .
N2Z N 0.3436(8) 0.2352(8) 0.2264(5) 0.151(5) Uani 1 1 d GDU . .
C6Z C 0.3633(9) 0.1860(8) 0.1949(6) 0.156(6) Uani 1 1 d GDU . .
H6Z H 0.4080 0.1565 0.1942 0.188 Uiso 1 1 calc R . .
C7Z C 0.3175(11) 0.1801(9) 0.1646(6) 0.159(6) Uani 1 1 d GDU . .
H7Z H 0.3309 0.1465 0.1431 0.191 Uiso 1 1 calc R . .
C8Z C 0.2520(10) 0.2232(10) 0.1656(6) 0.157(6) Uani 1 1 d GDU . .
H8Z H 0.2207 0.2191 0.1449 0.189 Uiso 1 1 calc R . .
C9Z C 0.2323(9) 0.2724(9) 0.1971(6) 0.145(5) Uani 1 1 d GDU . .
C10Z C 0.2781(9) 0.2784(8) 0.2274(6) 0.143(5) Uani 1 1 d GDU . .
C11Z C 0.1462(10) 0.3633(12) 0.2306(8) 0.135(5) Uani 1 1 d DU . .
H11Z H 0.1000 0.3911 0.2325 0.162 Uiso 1 1 calc R . .
C12Z C 0.1649(10) 0.3130(12) 0.2002(8) 0.141(5) Uani 1 1 d DU . .
H12Z H 0.1314 0.3063 0.1815 0.169 Uiso 1 1 calc R . .
N1V N 0.7705(15) 0.8246(16) 0.1626(10) 0.140(11) Uani 0.50 1 d PGDU D 1
C1V C 0.8292(18) 0.7783(19) 0.1730(13) 0.139(11) Uani 0.50 1 d PGDU D 1
H1V H 0.8528 0.7463 0.1513 0.167 Uiso 0.50 1 calc PR D 1
C2V C 0.8533(16) 0.7789(19) 0.2151(13) 0.137(11) Uani 0.50 1 d PGDU D 1
H2V H 0.8934 0.7473 0.2222 0.164 Uiso 0.50 1 calc PR D 1
C3V C 0.819(2) 0.826(2) 0.2468(13) 0.136(11) Uani 0.50 1 d PGDU D 1
H3V H 0.8352 0.8261 0.2756 0.163 Uiso 0.50 1 calc PR D 1
C4V C 0.760(2) 0.872(2) 0.2364(12) 0.136(11) Uani 0.50 1 d PGDU D 1
C5V C 0.7359(15) 0.8714(15) 0.1943(9) 0.137(11) Uani 0.50 1 d PGDU D 1
N2V N 0.6532(16) 0.9170(17) 0.1418(10) 0.140(11) Uani 0.50 1 d PGDU D 1
H2V1 H 0.6687 0.8822 0.1251 0.168 Uiso 0.50 1 calc PR D 1
C6V C 0.6056(17) 0.9717(19) 0.1256(11) 0.139(11) Uani 0.50 1 d PGDU D 1
H6V H 0.5897 0.9715 0.0965 0.167 Uiso 0.50 1 calc PR D 1
C7V C 0.5811(19) 1.0267(18) 0.1519(13) 0.139(11) Uani 0.50 1 d PGDU D 1
H7V H 0.5486 1.0640 0.1408 0.166 Uiso 0.50 1 calc PR D 1
C8V C 0.604(2) 1.0269(16) 0.1944(13) 0.137(11) Uani 0.50 1 d PGDU D 1
H8V H 0.5876 1.0645 0.2123 0.165 Uiso 0.50 1 calc PR D 1
C9V C 0.652(2) 0.9723(17) 0.2106(11) 0.137(11) Uani 0.50 1 d PGDU D 1
C10V C 0.6764(19) 0.9173(16) 0.1843(10) 0.139(11) Uani 0.50 1 d PGDU D 1
C11V C 0.729(4) 0.922(3) 0.2664(19) 0.134(11) Uani 0.50 1 d PDU D 1
H11V H 0.7464 0.9236 0.2944 0.161 Uiso 0.50 1 calc PR D 1
C12V C 0.671(3) 0.969(2) 0.2551(13) 0.136(11) Uani 0.50 1 d PDU D 1
H12V H 0.6452 0.9995 0.2777 0.163 Uiso 0.50 1 calc PR D 1
N1M N 0.7427(16) 0.8449(14) 0.1550(11) 0.127(9) Uani 0.50 1 d PGDU E 2
C1M C 0.785(2) 0.7836(16) 0.1687(14) 0.126(10) Uani 0.50 1 d PGDU E 2
H1M H 0.7958 0.7478 0.1490 0.152 Uiso 0.50 1 calc PR E 2
C2M C 0.8103(18) 0.7747(17) 0.2114(15) 0.126(10) Uani 0.50 1 d PGDU E 2
H2M H 0.8390 0.7329 0.2207 0.151 Uiso 0.50 1 calc PR E 2
C3M C 0.794(2) 0.827(2) 0.2402(15) 0.123(9) Uani 0.50 1 d PGDU E 2
H3M H 0.8116 0.8210 0.2694 0.148 Uiso 0.50 1 calc PR E 2
C4M C 0.752(2) 0.8884(19) 0.2265(14) 0.123(9) Uani 0.50 1 d PGDU E 2
C5M C 0.7264(15) 0.8973(14) 0.1839(11) 0.123(9) Uani 0.50 1 d PGDU E 2
N2M N 0.6587(17) 0.9675(15) 0.1276(11) 0.125(9) Uani 0.50 1 d PGDU E 2
H2M1 H 0.6742 0.9374 0.1070 0.151 Uiso 0.50 1 calc PR E 2
C6M C 0.6127(18) 1.0265(17) 0.1157(12) 0.125(9) Uani 0.50 1 d PGDU E 2
H6M H 0.5979 1.0344 0.0854 0.150 Uiso 0.50 1 calc PR E 2
C7M C 0.588(2) 1.0740(16) 0.1482(15) 0.123(10) Uani 0.50 1 d PGDU E 2
H7M H 0.5568 1.1143 0.1402 0.147 Uiso 0.50 1 calc PR E 2
C8M C 0.610(2) 1.0624(16) 0.1926(14) 0.123(9) Uani 0.50 1 d PGDU E 2
H8M H 0.5932 1.0949 0.2149 0.147 Uiso 0.50 1 calc PR E 2
C9M C 0.656(2) 1.0035(17) 0.2045(12) 0.123(9) Uani 0.50 1 d PGDU E 2
C10M C 0.680(2) 0.9560(15) 0.1719(11) 0.124(9) Uani 0.50 1 d PGDU E 2
C11M C 0.728(4) 0.936(3) 0.2589(19) 0.122(9) Uani 0.50 1 d PDU E 2
H11M H 0.7395 0.9269 0.2904 0.146 Uiso 0.50 1 calc PR E 2
C12M C 0.686(3) 0.998(2) 0.2450(14) 0.123(9) Uani 0.50 1 d PDU E 2
H12M H 0.6785 1.0355 0.2629 0.148 Uiso 0.50 1 calc PR E 2
N1W N 0.4338(14) 0.3958(9) 0.1388(7) 0.323(4) Uani 1 1 d GDU . .
C1W C 0.4191(16) 0.4468(10) 0.1688(7) 0.323(4) Uani 1 1 d GDU . .
H1W H 0.4529 0.4507 0.1880 0.388 Uiso 1 1 calc R . .
C2W C 0.3551(17) 0.4920(9) 0.1707(6) 0.323(4) Uani 1 1 d GDU . .
H2W H 0.3450 0.5268 0.1911 0.388 Uiso 1 1 calc R . .
C3W C 0.3056(15) 0.4863(11) 0.1426(6) 0.323(4) Uani 1 1 d GDU . .
H3W H 0.2618 0.5172 0.1438 0.388 Uiso 1 1 calc R . .
C4W C 0.3203(14) 0.4354(11) 0.1126(6) 0.323(4) Uani 1 1 d GDU . .
C5W C 0.3844(14) 0.3901(9) 0.1107(5) 0.323(4) Uani 1 1 d GDU . .
N2W N 0.4771(14) 0.2899(11) 0.0826(6) 0.324(4) Uani 1 1 d GDU . .
H2W1 H 0.5084 0.2934 0.1004 0.388 Uiso 1 1 calc R . .
C6W C 0.4916(15) 0.2389(10) 0.0526(6) 0.324(4) Uani 1 1 d GDU . .
H6W H 0.5354 0.2080 0.0513 0.388 Uiso 1 1 calc R . .
C7W C 0.4421(17) 0.2333(9) 0.0246(6) 0.324(4) Uani 1 1 d GDU . .
H7W H 0.4521 0.1985 0.0041 0.388 Uiso 1 1 calc R . .
C8W C 0.3781(16) 0.2786(10) 0.0265(7) 0.324(4) Uani 1 1 d GDU . .
H8W H 0.3443 0.2748 0.0073 0.388 Uiso 1 1 calc R . .
C9W C 0.3635(13) 0.3295(10) 0.0565(7) 0.323(4) Uani 1 1 d GDU . .
C10W C 0.4130(14) 0.3352(9) 0.0846(6) 0.323(4) Uani 1 1 d GDU . .
C11W C 0.2814(14) 0.4179(16) 0.0810(9) 0.323(4) Uani 1 1 d DU . .
H11W H 0.2364 0.4462 0.0798 0.388 Uiso 1 1 calc R . .
C12W C 0.2963(13) 0.3666(16) 0.0509(9) 0.323(4) Uani 1 1 d DU . .
H12W H 0.2663 0.3584 0.0304 0.388 Uiso 1 1 calc R . .
N1T N 0.7195(12) 0.6269(11) 0.2980(8) 0.105(7) Uani 0.50 1 d PGDU F 1
C1T C 0.7640(15) 0.5900(13) 0.3281(10) 0.108(7) Uani 0.50 1 d PGDU F 1
H1T H 0.7937 0.5492 0.3192 0.130 Uiso 0.50 1 calc PR F 1
C2T C 0.7650(13) 0.6126(14) 0.3713(9) 0.108(7) Uani 0.50 1 d PGDU F 1
H2T H 0.7954 0.5874 0.3919 0.130 Uiso 0.50 1 calc PR F 1
C3T C 0.7216(16) 0.6723(16) 0.3844(9) 0.103(7) Uani 0.50 1 d PGDU F 1
H3T H 0.7223 0.6878 0.4139 0.124 Uiso 0.50 1 calc PR F 1
C4T C 0.6771(17) 0.7093(14) 0.3543(10) 0.101(6) Uani 0.50 1 d PGDU F 1
C5T C 0.6761(10) 0.6866(11) 0.3111(8) 0.101(6) Uani 0.50 1 d PGDU F 1
N2T N 0.6303(14) 0.7017(13) 0.2385(8) 0.110(7) Uani 0.50 1 d PGDU F 1
H2T1 H 0.6580 0.6641 0.2301 0.132 Uiso 0.50 1 calc PR F 1
C6T C 0.5878(16) 0.7400(16) 0.2075(8) 0.115(7) Uani 0.50 1 d PGDU F 1
H6T H 0.5886 0.7256 0.1773 0.138 Uiso 0.50 1 calc PR F 1
C7T C 0.5440(16) 0.7994(16) 0.2208(10) 0.116(7) Uani 0.50 1 d PGDU F 1
H7T H 0.5149 0.8256 0.1996 0.139 Uiso 0.50 1 calc PR F 1
C8T C 0.5427(16) 0.8204(14) 0.2650(11) 0.114(7) Uani 0.50 1 d PGDU F 1
H8T H 0.5128 0.8610 0.2740 0.136 Uiso 0.50 1 calc PR F 1
C9T C 0.5853(17) 0.7821(16) 0.2960(10) 0.107(6) Uani 0.50 1 d PGDU F 1
C10T C 0.6291(16) 0.7227(15) 0.2827(9) 0.104(6) Uani 0.50 1 d PGDU F 1
C11T C 0.639(3) 0.772(2) 0.3658(16) 0.103(7) Uani 0.50 1 d PDU F 1
H11T H 0.6495 0.7932 0.3903 0.124 Uiso 0.50 1 calc PR F 1
C12T C 0.586(2) 0.802(2) 0.3402(13) 0.106(7) Uani 0.50 1 d PDU F 1
H12T H 0.5502 0.8371 0.3531 0.127 Uiso 0.50 1 calc PR F 1
N1L N 0.7137(13) 0.6342(13) 0.2627(9) 0.156(4) Uani 0.50 1 d PGDU G 2
C1L C 0.7762(15) 0.5884(15) 0.2654(12) 0.156(4) Uani 0.50 1 d PGDU G 2
H1L H 0.7973 0.5610 0.2401 0.187 Uiso 0.50 1 calc PR G 2
C2L C 0.8078(15) 0.5826(16) 0.3052(14) 0.156(4) Uani 0.50 1 d PGDU G 2
H2L H 0.8506 0.5513 0.3071 0.187 Uiso 0.50 1 calc PR G 2
C3L C 0.7769(18) 0.6227(18) 0.3422(13) 0.156(4) Uani 0.50 1 d PGDU G 2
H3L H 0.7985 0.6188 0.3694 0.187 Uiso 0.50 1 calc PR G 2
C4L C 0.7143(18) 0.6685(16) 0.3395(11) 0.156(4) Uani 0.50 1 d PGDU G 2
C5L C 0.6827(12) 0.6742(12) 0.2997(9) 0.156(4) Uani 0.50 1 d PGDU G 2
N2L N 0.5886(16) 0.7258(17) 0.2572(11) 0.156(4) Uani 0.50 1 d PGDU G 2
H2L1 H 0.6007 0.6936 0.2381 0.187 Uiso 0.50 1 calc PR G 2
C6L C 0.5336(18) 0.7786(19) 0.2500(13) 0.156(4) Uani 0.50 1 d PGDU G 2
H6L H 0.5091 0.7799 0.2245 0.187 Uiso 0.50 1 calc PR G 2
C7L C 0.514(2) 0.8294(19) 0.2801(15) 0.156(4) Uani 0.50 1 d PGDU G 2
H7L H 0.4768 0.8655 0.2752 0.187 Uiso 0.50 1 calc PR G 2
C8L C 0.550(2) 0.8275(18) 0.3174(15) 0.156(4) Uani 0.50 1 d PGDU G 2
H8L H 0.5371 0.8623 0.3380 0.187 Uiso 0.50 1 calc PR G 2
C9L C 0.605(2) 0.7747(19) 0.3246(14) 0.156(4) Uani 0.50 1 d PGDU G 2
C10L C 0.624(2) 0.7239(18) 0.2945(13) 0.156(4) Uani 0.50 1 d PGDU G 2
C11L C 0.690(3) 0.716(3) 0.3724(18) 0.156(4) Uani 0.50 1 d PDU G 2
H11L H 0.7148 0.7152 0.3978 0.187 Uiso 0.50 1 calc PR G 2
C12L C 0.630(4) 0.765(3) 0.3678(19) 0.156(4) Uani 0.50 1 d PDU G 2
H12L H 0.6070 0.7905 0.3938 0.187 Uiso 0.50 1 calc PR G 2
N1J N 1.0538(8) 0.9313(10) 0.0014(10) 0.129(3) Uani 0.50 1 d PGDU H -1
H1JN H 1.0967 0.9585 -0.0094 0.155 Uiso 0.50 1 calc PR H -1
C1J C 1.0588(11) 0.8560(10) 0.0129(10) 0.129(3) Uani 0.50 1 d PGDU H -1
H1J H 1.1084 0.8337 0.0091 0.155 Uiso 0.50 1 calc PR H -1
C2J C 0.9911(13) 0.8131(9) 0.0300(10) 0.129(3) Uani 0.50 1 d PGDU H -1
H2J H 0.9945 0.7615 0.0379 0.155 Uiso 0.50 1 calc PR H -1
C3J C 0.9185(11) 0.8456(10) 0.0356(10) 0.129(3) Uani 0.50 1 d PGDU H -1
H3J H 0.8722 0.8162 0.0472 0.155 Uiso 0.50 1 calc PR H -1
C4J C 0.9135(8) 0.9210(10) 0.0241(11) 0.129(3) Uani 0.50 1 d PGDU H -1
C5J C 0.9812(7) 0.9638(9) 0.0070(10) 0.129(3) Uani 0.50 1 d PGDU H -1
N2J N 1.0439(10) 1.0822(10) -0.0216(10) 0.129(3) Uani 0.50 1 d PGDU H -1
C6J C 1.0392(14) 1.1575(10) -0.0350(13) 0.129(3) Uani 0.50 1 d PGDU H -1
H6J H 1.0853 1.1869 -0.0456 0.155 Uiso 0.50 1 calc PR H -1
C7J C 0.9673(16) 1.1899(9) -0.0329(14) 0.129(3) Uani 0.50 1 d PGDU H -1
H7J H 0.9641 1.2414 -0.0421 0.155 Uiso 0.50 1 calc PR H -1
C8J C 0.8999(13) 1.1469(11) -0.0174(12) 0.129(3) Uani 0.50 1 d PGDU H -1
H8J H 0.8507 1.1690 -0.0160 0.155 Uiso 0.50 1 calc PR H -1
C9J C 0.9045(10) 1.0716(10) -0.0040(14) 0.129(3) Uani 0.50 1 d PGDU H -1
C10J C 0.9765(9) 1.0392(9) -0.0061(13) 0.129(3) Uani 0.50 1 d PGDU H -1
C11J C 0.8409(8) 0.9536(12) 0.0296(13) 0.129(3) Uani 0.50 1 d PDU H -1
H11J H 0.7943 0.9245 0.0438 0.155 Uiso 0.50 1 calc PR H -1
C12J C 0.8366(8) 1.0288(13) 0.0144(19) 0.129(3) Uani 0.50 1 d PDU H -1
H12J H 0.7872 1.0510 0.0166 0.155 Uiso 0.50 1 calc PR H -1
N1R N 0.5813(12) 0.4402(13) 0.0098(12) 0.160(9) Uani 0.50 1 d PGDU I -1
H1RN H 0.5858 0.4638 0.0321 0.191 Uiso 0.50 1 calc PR I -1
C1R C 0.6306(14) 0.3828(15) -0.0009(14) 0.162(10) Uani 0.50 1 d PGDU I -1
H1R H 0.6691 0.3690 0.0159 0.194 Uiso 0.50 1 calc PR I -1
C2R C 0.6236(15) 0.3455(14) -0.0362(12) 0.163(10) Uani 0.50 1 d PGDU I -1
H2R H 0.6572 0.3063 -0.0436 0.196 Uiso 0.50 1 calc PR I -1
C3R C 0.5672(18) 0.3657(14) -0.0609(12) 0.161(10) Uani 0.50 1 d PGDU I -1
H3R H 0.5624 0.3403 -0.0850 0.193 Uiso 0.50 1 calc PR I -1
C4R C 0.5179(19) 0.4232(17) -0.0502(14) 0.158(9) Uani 0.50 1 d PGDU I -1
C5R C 0.5250(14) 0.4604(15) -0.0148(12) 0.157(8) Uani 0.50 1 d PGDU I -1
N2R N 0.4827(17) 0.5551(16) 0.0312(13) 0.152(8) Uani 0.50 1 d PGDU I -1
C6R C 0.4281(17) 0.6070(15) 0.0464(12) 0.154(9) Uani 0.50 1 d PGDU I -1
H6R H 0.4338 0.6332 0.0698 0.185 Uiso 0.50 1 calc PR I -1
C7R C 0.3651(17) 0.6204(17) 0.0272(15) 0.154(9) Uani 0.50 1 d PGDU I -1
H7R H 0.3278 0.6558 0.0376 0.185 Uiso 0.50 1 calc PR I -1
C8R C 0.3568(16) 0.5819(19) -0.0071(15) 0.154(9) Uani 0.50 1 d PGDU I -1
H8R H 0.3137 0.5911 -0.0203 0.185 Uiso 0.50 1 calc PR I -1
C9R C 0.4114(14) 0.5301(16) -0.0223(13) 0.153(8) Uani 0.50 1 d PGDU I -1
C10R C 0.4744(16) 0.5167(16) -0.0032(14) 0.153(8) Uani 0.50 1 d PGDU I -1
C11R C 0.4580(17) 0.4401(18) -0.0720(13) 0.159(9) Uani 0.50 1 d PDU I -1
H11R H 0.4541 0.4158 -0.0970 0.190 Uiso 0.50 1 calc PR I -1
C12R C 0.404(2) 0.493(2) -0.0573(17) 0.155(9) Uani 0.50 1 d PDU I -1
H12R H 0.3615 0.5026 -0.0712 0.186 Uiso 0.50 1 calc PR I -1
N1K N 0.4459(15) 1.4645(13) 0.6271(10) 0.176(9) Uani 0.50 1 d PGDU J 1
C1K C 0.415(2) 1.5167(15) 0.6549(11) 0.174(10) Uani 0.50 1 d PGDU J 1
H1K H 0.4289 1.5177 0.6845 0.209 Uiso 0.50 1 calc PR J 1
C2K C 0.3633(19) 1.5677(14) 0.6394(12) 0.174(10) Uani 0.50 1 d PGDU J 1
H2K H 0.3421 1.6034 0.6584 0.209 Uiso 0.50 1 calc PR J 1
C3K C 0.3427(19) 1.5663(15) 0.5961(14) 0.176(10) Uani 0.50 1 d PGDU J 1
H3K H 0.3075 1.6011 0.5855 0.211 Uiso 0.50 1 calc PR J 1
C4K C 0.3738(18) 1.5141(15) 0.5682(12) 0.176(9) Uani 0.50 1 d PGDU J 1
C5K C 0.4254(13) 1.4632(11) 0.5837(9) 0.175(9) Uani 0.50 1 d PGDU J 1
N2K N 0.5085(16) 1.3598(15) 0.5717(12) 0.180(10) Uani 0.50 1 d PGDU J 1
H2K1 H 0.5240 1.3623 0.5979 0.216 Uiso 0.50 1 calc PR J 1
C6K C 0.5420(19) 1.3100(16) 0.5422(14) 0.178(10) Uani 0.50 1 d PGDU J 1
H6K H 0.5816 1.2786 0.5503 0.214 Uiso 0.50 1 calc PR J 1
C7K C 0.518(2) 1.3060(19) 0.5008(14) 0.180(10) Uani 0.50 1 d PGDU J 1
H7K H 0.5404 1.2720 0.4807 0.217 Uiso 0.50 1 calc PR J 1
C8K C 0.459(2) 1.3519(19) 0.4889(13) 0.179(10) Uani 0.50 1 d PGDU J 1
H8K H 0.4428 1.3492 0.4607 0.214 Uiso 0.50 1 calc PR J 1
C9K C 0.4260(18) 1.4017(16) 0.5184(12) 0.178(9) Uani 0.50 1 d PGDU J 1
C10K C 0.4505(16) 1.4057(14) 0.5598(11) 0.176(9) Uani 0.50 1 d PGDU J 1
C11K C 0.345(3) 1.505(2) 0.5296(19) 0.180(9) Uani 0.50 1 d PDU J 1
H11K H 0.3081 1.5390 0.5198 0.216 Uiso 0.50 1 calc PR J 1
C12K C 0.369(3) 1.449(2) 0.5053(16) 0.180(9) Uani 0.50 1 d PDU J 1
H12K H 0.3478 1.4417 0.4800 0.216 Uiso 0.50 1 calc PR J 1
N1Q N 0.3779(2) 1.5069(3) 0.5449(9) 0.217(13) Uani 0.50 1 d PGDU K 2
H1QN H 0.3780 1.5208 0.5725 0.260 Uiso 0.50 1 calc PR K 2
C1Q C 0.3333(3) 1.5438(5) 0.5148(9) 0.220(13) Uani 0.50 1 d PGDU K 2
H1Q H 0.3029 1.5840 0.5241 0.264 Uiso 0.50 1 calc PR K 2
C2Q C 0.3331(3) 1.5217(6) 0.4712(9) 0.217(13) Uani 0.50 1 d PGDU K 2
H2Q H 0.3025 1.5469 0.4507 0.260 Uiso 0.50 1 calc PR K 2
C3Q C 0.3775(6) 1.4628(5) 0.4577(9) 0.218(13) Uani 0.50 1 d PGDU K 2
H3Q H 0.3773 1.4478 0.4279 0.261 Uiso 0.50 1 calc PR K 2
C4Q C 0.4221(7) 1.4260(3) 0.4877(9) 0.217(13) Uani 0.50 1 d PGDU K 2
C5Q C 0.4223(4) 1.4480(3) 0.5313(9) 0.217(13) Uani 0.50 1 d PGDU K 2
N2Q N 0.4672(4) 1.4331(8) 0.6049(9) 0.215(13) Uani 0.50 1 d PGDU K 2
C6Q C 0.5106(6) 1.3954(9) 0.6355(9) 0.212(13) Uani 0.50 1 d PGDU K 2
H6Q H 0.5108 1.4105 0.6653 0.254 Uiso 0.50 1 calc PR K 2
C7Q C 0.5538(10) 1.3356(11) 0.6225(10) 0.212(13) Uani 0.50 1 d PGDU K 2
H7Q H 0.5835 1.3098 0.6434 0.255 Uiso 0.50 1 calc PR K 2
C8Q C 0.5536(10) 1.3136(9) 0.5789(10) 0.212(13) Uani 0.50 1 d PGDU K 2
H8Q H 0.5831 1.2727 0.5700 0.255 Uiso 0.50 1 calc PR K 2
C9Q C 0.5102(8) 1.3513(7) 0.5483(9) 0.215(13) Uani 0.50 1 d PGDU K 2
C10Q C 0.4669(7) 1.4111(7) 0.5613(9) 0.215(13) Uani 0.50 1 d PGDU K 2
C11Q C 0.4661(3) 1.3668(7) 0.4743(10) 0.219(13) Uani 0.50 1 d PDU K 2
H11Q H 0.4659 1.3517 0.4445 0.263 Uiso 0.50 1 calc PR K 2
C12Q C 0.5104(17) 1.3296(11) 0.5045(11) 0.217(13) Uani 0.50 1 d PDU K 2
H12Q H 0.5409 1.2895 0.4952 0.261 Uiso 0.50 1 calc PR K 2
O1W O 0.9405(7) 0.9593(7) 0.2447(4) 0.078(4) Uani 1 1 d . . .
O2W O 1.0228(15) 0.7590(11) 0.1512(8) 0.162(11) Uani 0.80 1 d P . .
O3W O 0.3748(12) 1.1125(12) 0.3392(7) 0.106(8) Uani 0.70 1 d P . .
O4W O 1.4640(11) 0.9935(12) 0.3159(7) 0.118(7) Uani 0.80 1 d P . .
O5W O 0.2754(10) 0.0389(14) 0.3054(8) 0.161(9) Uani 0.90 1 d P . .
O6W O 1.0059(12) 0.7293(12) 0.2636(7) 0.099(7) Uani 0.70 1 d P . .
O7W O 0.9494(16) 1.2963(19) 0.1753(13) 0.114(11) Uani 0.50 1 d P . .
O8W O 0.7702(15) 0.3249(14) 0.4936(11) 0.085(9) Uani 0.50 1 d P . .
O9W O 1.3583(18) 0.792(2) 0.3221(15) 0.119(15) Uani 0.40 1 d P . .
O10W O 1.1762(16) 0.7177(18) 0.1172(10) 0.101(11) Uani 0.50 1 d P . .
O11W O 0.8243(17) 0.3499(17) 0.3396(11) 0.069(9) Uani 0.40 1 d PU . .
O12W O 1.0381(16) 0.5827(19) 0.2723(10) 0.126(14) Uani 0.50 1 d P . .
O13W O 0.983(4) 0.534(4) 0.204(3) 0.10(2) Uani 0.20 1 d PU . .
O14W O 0.707(3) 0.273(3) 0.408(2) 0.098(19) Uani 0.25 1 d PU . .
O15W O 1.145(3) 0.639(3) 0.0508(18) 0.099(16) Uani 0.30 1 d PU . .
O16W O 0.887(3) 1.379(3) 0.240(2) 0.10(2) Uani 0.25 1 d PU . .
O17W O 0.764(3) 0.735(3) 0.061(2) 0.11(2) Uani 0.25 1 d PU . .
O18W O 0.660(2) 0.860(2) 0.0689(16) 0.128(15) Uani 0.40 1 d PU . .
O19W O 0.939(3) 0.6582(19) 0.1362(15) 0.126(16) Uani 0.40 1 d P . .
O20W O 0.4893(14) 1.4889(15) 0.2610(11) 0.138(12) Uani 0.60 1 d P L 1
O21W O 0.537(5) 0.210(5) 0.208(4) 0.14(3) Uani 0.20 1 d PU M 1
O22W O 0.052(2) -0.044(2) 0.3573(12) 0.166(18) Uani 0.50 1 d P N 1
O23W O 0.189(3) -0.083(3) 0.3688(14) 0.21(2) Uani 0.50 1 d P O 1
O24W O 0.366(3) 1.489(3) 0.3957(18) 0.095(15) Uani 0.30 1 d PU P 1
O25W O 0.741(2) 0.212(2) 0.5841(19) 0.173(18) Uani 0.50 1 d P Q 1
O26W O 1.1900(16) 0.6153(17) 0.2058(10) 0.103(11) Uani 0.50 1 d P R 1
O27W O 1.406(3) 0.780(3) 0.1521(19) 0.107(17) Uani 0.30 1 d PU S 1
O28W O 0.596(3) 0.096(3) -0.011(2) 0.126(17) Uani 0.30 1 d PU T 1
O29W O 1.326(4) 0.792(4) 0.080(3) 0.12(2) Uani 0.25 1 d PU U 2
O30W O 0.704(3) 1.130(3) -0.002(2) 0.13(2) Uani 0.30 1 d PU V 2
O31W O 0.250(2) -0.133(3) 0.3738(16) 0.118(14) Uani 0.40 1 d PU W 2
O32W O -0.128(2) 0.192(2) 0.5335(13) 0.114(14) Uani 0.40 1 d P X 2
O33W O 0.929(4) 1.316(4) 0.071(3) 0.09(2) Uani 0.20 1 d PU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A C6A 1.32(2) . ?
C1A C2A 1.42(3) . ?
C1A C7H 1.54(2) . ?
C2A C3A 1.37(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.42(2) . ?
C3A S1A2 1.67(3) . ?
C3A S1A1 1.76(2) . ?
C4A C5A 1.43(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.44(3) . ?
C5A C7A 1.49(2) . ?
C6A O4A 1.39(2) . ?
C7A C1B 1.57(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C1B C2B 1.37(2) . ?
C1B C6B 1.42(3) . ?
C2B C3B 1.34(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.39(3) . ?
C3B S1B1 1.699(18) . ?
C3B S1B2 1.82(2) . ?
C4B C5B 1.42(2) . ?
C4B H4B 0.9500 . ?
C5B C7B 1.37(2) . ?
C5B C6B 1.37(3) . ?
C6B O4B 1.431(19) . ?
C7B C1C 1.55(3) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C1C C2C 1.33(2) . ?
C1C C6C 1.45(3) . ?
C2C C3C 1.45(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.39(3) . ?
C3C S1C1 1.82(2) . ?
C4C C5C 1.35(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.27(3) . ?
C5C C7C 1.55(3) . ?
C6C O4C 1.37(2) . ?
C7C C1D 1.55(3) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C1D C2D 1.36(3) . ?
C1D C6D 1.39(3) . ?
C2D C3D 1.43(3) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.31(3) . ?
C3D S1D 1.76(2) . ?
C4D C5D 1.44(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.35(3) . ?
C5D C7D 1.57(3) . ?
C6D O4D 1.36(2) . ?
C7D C1E 1.49(3) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C1E C2E 1.28(3) . ?
C1E C6E 1.36(3) . ?
C2E C3E 1.46(4) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.33(3) . ?
C3E S1E2 1.76(5) . ?
C3E S1E1 1.89(3) . ?
C4E C5E 1.37(4) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.43(3) . ?
C5E C7E 1.49(3) . ?
C6E O4E 1.34(3) . ?
C7E C1F 1.51(3) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C1F C2F 1.33(2) . ?
C1F C6F 1.39(3) . ?
C2F C3F 1.39(2) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.34(3) . ?
C3F S1F2 1.67(3) . ?
C3F S1F1 1.87(2) . ?
C4F C5F 1.39(2) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.37(2) . ?
C5F C7F 1.51(3) . ?
C6F O4F 1.45(2) . ?
C7F C1G 1.45(3) . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C1G C2G 1.29(2) . ?
C1G C6G 1.47(3) . ?
C2G C3G 1.44(3) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.41(2) . ?
C3G S1G 1.77(2) . ?
C4G C5G 1.30(2) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.50(3) . ?
C5G C7G 1.51(2) . ?
C6G O4G 1.29(2) . ?
C7G C1H 1.47(2) . ?
C7G H7G1 0.9900 . ?
C7G H7G2 0.9900 . ?
C1H C2H 1.35(2) . ?
C1H C6H 1.45(2) . ?
C2H C3H 1.43(2) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.42(2) . ?
C3H S1H 1.735(18) . ?
C4H C5H 1.32(2) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.42(2) . ?
C5H C7H 1.48(2) . ?
C6H O4H 1.36(2) . ?
C7H H7H1 0.9900 . ?
C7H H7H2 0.9900 . ?
S1A1 O3A1 1.39(3) . ?
S1A1 O1A1 1.46(2) . ?
S1A1 O2A1 1.567(8) . ?
S1A2 O2A2 1.567(8) . ?
S1A2 O3A2 1.567(8) . ?
S1A2 O1A2 1.567(8) . ?
S1B1 O1B1 1.425(12) . ?
S1B1 O2B1 1.468(7) . ?
S1B1 O3B1 1.567(8) . ?
S1B2 O1B2 1.425(12) . ?
S1B2 O2B2 1.468(7) . ?
S1B2 O3B2 1.567(8) . ?
S1C1 O2C1 1.566(8) . ?
S1C1 O3C1 1.566(8) . ?
S1C1 O1C2 1.566(8) . ?
S1C1 O2C2 1.566(8) . ?
S1C1 O3C2 1.566(8) . ?
S1C1 O1C1 1.566(8) . ?
S1D O3D 1.43(2) . ?
S1D O2D 1.46(2) . ?
S1D O1D 1.508(18) . ?
S1E1 O2E1 1.468(7) . ?
S1E1 O1E1 1.468(7) . ?
S1E1 O3E1 1.468(7) . ?
S1E2 O3E2 1.468(7) . ?
S1E2 O1E2 1.502(11) . ?
S1E2 O2E2 1.578(10) . ?
S1F1 O2F1 1.425(12) . ?
S1F1 O3F1 1.468(7) . ?
S1F1 O1F1 1.567(8) . ?
S1F2 O1F2 1.425(12) . ?
S1F2 O2F2 1.468(7) . ?
S1F2 O3F2 1.567(8) . ?
S1G O2G 1.425(12) . ?
S1G O3G 1.468(7) . ?
S1G O1G 1.567(8) . ?
S1H O1H 1.433(12) . ?
S1H O3H 1.448(16) . ?
S1H O2H 1.490(15) . ?
O4A H4A1 0.8400 . ?
O4B H4B1 0.8400 . ?
O4C H4C1 0.8400 . ?
O4D H4D1 0.8400 . ?
O4E H4E1 0.8400 . ?
O4F H4F1 0.8400 . ?
O4G H4G1 0.8400 . ?
O4H H4H1 0.8400 . ?
N1X C5X 1.378(13) . ?
N1X C1X 1.385(14) . ?
C1X C2X 1.379(14) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.375(14) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.380(14) . ?
C3X H3X 0.9500 . ?
C4X C11X 1.395(14) . ?
C4X C5X 1.404(13) . ?
C5X C10X 1.379(13) . ?
N2X C10X 1.374(13) . ?
N2X C6X 1.397(14) . ?
N2X H2X1 0.8800 . ?
C6X C7X 1.381(14) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.389(14) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.365(14) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.399(13) . ?
C9X C12X 1.411(14) . ?
C11X C12X 1.376(14) . ?
C11X H11X 0.9500 . ?
C12X H12X 0.9500 . ?
N1Y C1Y 1.3900 . ?
N1Y C5Y 1.3900 . ?
C1Y C2Y 1.3900 . ?
C1Y H1Y 0.9500 . ?
C2Y C3Y 1.3900 . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.3900 . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.3900 . ?
C4Y C11Y 1.391(10) . ?
C5Y C10Y 1.391(8) . ?
N2Y C6Y 1.3900 . ?
N2Y C10Y 1.3900 . ?
N2Y H2Y1 0.8800 . ?
C6Y C7Y 1.3900 . ?
C6Y H6Y 0.9500 . ?
C7Y C8Y 1.3900 . ?
C7Y H7Y 0.9500 . ?
C8Y C9Y 1.3900 . ?
C8Y H8Y 0.9500 . ?
C9Y C10Y 1.3900 . ?
C9Y C12Y 1.390(10) . ?
C11Y C12Y 1.387(10) . ?
C11Y H11Y 0.9500 . ?
C12Y H12Y 0.9500 . ?
N1O C5O 1.3900 . ?
N1O C1O 1.3900 . ?
C5O C10O 1.388(7) . ?
C5O C4O 1.3900 . ?
C4O C3O 1.3900 . ?
C4O C11O 1.395(10) . ?
C3O C2O 1.3900 . ?
C3O H3O 0.9500 . ?
C2O C1O 1.3900 . ?
C2O H2O 0.9500 . ?
C1O H1O 0.9500 . ?
N2O C6O 1.3900 . ?
N2O C10O 1.3900 . ?
N2O H2O1 0.8800 . ?
C6O C7O 1.3900 . ?
C6O H6O 0.9500 . ?
C7O C8O 1.3900 . ?
C7O H7O 0.9500 . ?
C8O C9O 1.3900 . ?
C8O H8O 0.9500 . ?
C9O C10O 1.3900 . ?
C9O C12O 1.390(10) . ?
C11O C12O 1.391(10) . ?
C11O H11O 0.9500 . ?
C12O H12O 0.9500 . ?
N1Z C1Z 1.3900 . ?
N1Z C5Z 1.3900 . ?
N1Z H1ZN 0.8800 . ?
C1Z C2Z 1.3900 . ?
C1Z H1Z 0.9500 . ?
C2Z C3Z 1.3900 . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.3900 . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.3900 . ?
C4Z C11Z 1.401(9) . ?
C5Z C10Z 1.392(7) . ?
N2Z C6Z 1.3900 . ?
N2Z C10Z 1.3900 . ?
C6Z C7Z 1.3900 . ?
C6Z H6Z 0.9500 . ?
C7Z C8Z 1.3900 . ?
C7Z H7Z 0.9500 . ?
C8Z C9Z 1.3900 . ?
C8Z H8Z 0.9500 . ?
C9Z C12Z 1.387(9) . ?
C9Z C10Z 1.3900 . ?
C11Z C12Z 1.385(9) . ?
C11Z H11Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
N1V C1V 1.3900 . ?
N1V C5V 1.3900 . ?
C1V C2V 1.3900 . ?
C1V H1V 0.9500 . ?
C2V C3V 1.3900 . ?
C2V H2V 0.9500 . ?
C3V C4V 1.3900 . ?
C3V H3V 0.9500 . ?
C4V C5V 1.3900 . ?
C4V C11V 1.392(10) . ?
C5V C10V 1.395(8) . ?
N2V C6V 1.3900 . ?
N2V C10V 1.3900 . ?
N2V H2V1 0.8800 . ?
C6V C7V 1.3900 . ?
C6V H6V 0.9500 . ?
C7V C8V 1.3900 . ?
C7V H7V 0.9500 . ?
C8V C9V 1.3900 . ?
C8V H8V 0.9500 . ?
C9V C10V 1.3900 . ?
C9V C12V 1.393(10) . ?
C11V C12V 1.392(10) . ?
C11V H11V 0.9500 . ?
C12V H12V 0.9500 . ?
N1M C1M 1.3900 . ?
N1M C5M 1.3900 . ?
C1M C2M 1.3900 . ?
C1M H1M 0.9500 . ?
C2M C3M 1.3900 . ?
C2M H2M 0.9500 . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9500 . ?
C4M C5M 1.3900 . ?
C4M C11M 1.392(10) . ?
C5M C10M 1.388(8) . ?
N2M C6M 1.3900 . ?
N2M C10M 1.3900 . ?
N2M H2M1 0.8800 . ?
C6M C7M 1.3900 . ?
C6M H6M 0.9500 . ?
C7M C8M 1.3900 . ?
C7M H7M 0.9500 . ?
C8M C9M 1.3900 . ?
C8M H8M 0.9500 . ?
C9M C10M 1.3900 . ?
C9M C12M 1.394(10) . ?
C11M C12M 1.391(10) . ?
C11M H11M 0.9500 . ?
C12M H12M 0.9500 . ?
N1W C1W 1.3900 . ?
N1W C5W 1.3900 . ?
C1W C2W 1.3900 . ?
C1W H1W 0.9500 . ?
C2W C3W 1.3900 . ?
C2W H2W 0.9500 . ?
C3W C4W 1.3900 . ?
C3W H3W 0.9500 . ?
C4W C5W 1.3900 . ?
C4W C11W 1.399(10) . ?
C5W C10W 1.397(9) . ?
N2W C6W 1.3900 . ?
N2W C10W 1.3900 . ?
N2W H2W1 0.8800 . ?
C6W C7W 1.3900 . ?
C6W H6W 0.9500 . ?
C7W C8W 1.3900 . ?
C7W H7W 0.9500 . ?
C8W C9W 1.3900 . ?
C8W H8W 0.9500 . ?
C9W C10W 1.3900 . ?
C9W C12W 1.395(10) . ?
C11W C12W 1.397(10) . ?
C11W H11W 0.9500 . ?
C12W H12W 0.9500 . ?
N1T C1T 1.3900 . ?
N1T C5T 1.3900 . ?
C1T C2T 1.3900 . ?
C1T H1T 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C11T 1.383(10) . ?
C4T C5T 1.3900 . ?
C5T C10T 1.387(7) . ?
N2T C6T 1.3900 . ?
N2T C10T 1.3900 . ?
N2T H2T1 0.8800 . ?
C6T C7T 1.3900 . ?
C6T H6T 0.9500 . ?
C7T C8T 1.3900 . ?
C7T H7T 0.9500 . ?
C8T C9T 1.3900 . ?
C8T H8T 0.9500 . ?
C9T C10T 1.3900 . ?
C9T C12T 1.394(10) . ?
C11T C12T 1.394(10) . ?
C11T H11T 0.9500 . ?
C12T H12T 0.9500 . ?
N1L C1L 1.3900 . ?
N1L C5L 1.3900 . ?
C1L C2L 1.3900 . ?
C1L H1L 0.9500 . ?
C2L C3L 1.3900 . ?
C2L H2L 0.9500 . ?
C3L C4L 1.3900 . ?
C3L H3L 0.9500 . ?
C4L C5L 1.3900 . ?
C4L C11L 1.397(8) . ?
C5L C10L 1.386(3) . ?
N2L C6L 1.3900 . ?
N2L C10L 1.3900 . ?
N2L H2L1 0.8800 . ?
C6L C7L 1.3900 . ?
C6L H6L 0.9500 . ?
C7L C8L 1.3900 . ?
C7L H7L 0.9500 . ?
C8L C9L 1.3900 . ?
C8L H8L 0.9500 . ?
C9L C10L 1.3900 . ?
C9L C12L 1.399(8) . ?
C11L C12L 1.391(8) . ?
C11L H11L 0.9500 . ?
C12L H12L 0.9500 . ?
N1J C1J 1.3900 . ?
N1J C5J 1.3900 . ?
N1J H1JN 0.8800 . ?
C1J C2J 1.3900 . ?
C1J H1J 0.9500 . ?
C2J C3J 1.3900 . ?
C2J H2J 0.9500 . ?
C3J C4J 1.3900 . ?
C3J H3J 0.9500 . ?
C4J C5J 1.3900 . ?
C4J C11J 1.3906(10) . ?
C5J C10J 1.3896 . ?
N2J C6J 1.3900 . ?
N2J C10J 1.3900 . ?
C6J C7J 1.3900 . ?
C6J H6J 0.9500 . ?
C7J C8J 1.3900 . ?
C7J H7J 0.9500 . ?
C8J C9J 1.3900 . ?
C8J H8J 0.9500 . ?
C9J C10J 1.3900 . ?
C9J C12J 1.3906(11) . ?
C11J C12J 1.3905(11) . ?
C11J H11J 0.9500 . ?
C12J H12J 0.9500 . ?
N1R C1R 1.3900 . ?
N1R C5R 1.3900 . ?
N1R H1RN 0.8800 . ?
C1R C2R 1.3900 . ?
C1R H1R 0.9500 . ?
C2R C3R 1.3900 . ?
C2R H2R 0.9500 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3900 . ?
C4R C11R 1.3906(11) . ?
C5R C10R 1.3901 . ?
N2R C6R 1.3900 . ?
N2R C10R 1.3900 . ?
C6R C7R 1.3900 . ?
C6R H6R 0.9500 . ?
C7R C8R 1.3900 . ?
C7R H7R 0.9500 . ?
C8R C9R 1.3900 . ?
C8R H8R 0.9500 . ?
C9R C10R 1.3900 . ?
C9R C12R 1.3907(10) . ?
C11R C12R 1.3906(11) . ?
C11R H11R 0.9500 . ?
C12R H12R 0.9500 . ?
N1K C1K 1.3900 . ?
N1K C5K 1.3900 . ?
C1K C2K 1.3900 . ?
C1K H1K 0.9500 . ?
C2K C3K 1.3900 . ?
C2K H2K 0.9500 . ?
C3K C4K 1.3900 . ?
C3K H3K 0.9500 . ?
C4K C5K 1.3900 . ?
C4K C11K 1.3904(11) . ?
C5K C10K 1.394(3) . ?
N2K C6K 1.3900 . ?
N2K C10K 1.3900 . ?
N2K H2K1 0.8800 . ?
C6K C7K 1.3900 . ?
C6K H6K 0.9500 . ?
C7K C8K 1.3900 . ?
C7K H7K 0.9500 . ?
C8K C9K 1.3900 . ?
C8K H8K 0.9500 . ?
C9K C10K 1.3900 . ?
C9K C12K 1.3903(11) . ?
C11K C12K 1.3903(11) . ?
C11K H11K 0.9500 . ?
C12K H12K 0.9500 . ?
N1Q C1Q 1.3900 . ?
N1Q C5Q 1.3900 . ?
N1Q H1QN 0.8800 . ?
C1Q C2Q 1.3900 . ?
C1Q H1Q 0.9500 . ?
C2Q C3Q 1.3900 . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q C11Q 1.3900 . ?
C5Q C10Q 1.3900 . ?
N2Q C6Q 1.3900 . ?
N2Q C10Q 1.3900 . ?
C6Q C7Q 1.3900 . ?
C6Q H6Q 0.9500 . ?
C7Q C8Q 1.3900 . ?
C7Q H7Q 0.9500 . ?
C8Q C9Q 1.3900 . ?
C8Q H8Q 0.9500 . ?
C9Q C12Q 1.3900 . ?
C9Q C10Q 1.3900 . ?
C11Q C12Q 1.39004(14) . ?
C11Q H11Q 0.9500 . ?
C12Q H12Q 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
C6A C1A C2A 120(2) . . ?
C6A C1A C7H 119(2) . . ?
C2A C1A C7H 120.4(18) . . ?
C3A C2A C1A 119.6(19) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C2A C3A C4A 121(2) . . ?
C2A C3A S1A2 113.1(16) . . ?
C4A C3A S1A2 125.9(16) . . ?
C2A C3A S1A1 122.9(16) . . ?
C4A C3A S1A1 116.4(16) . . ?
S1A2 C3A S1A1 11.9(11) . . ?
C3A C4A C5A 119(2) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A C6A 116.6(19) . . ?
C4A C5A C7A 122.6(19) . . ?
C6A C5A C7A 121(2) . . ?
C1A C6A O4A 118.8(19) . . ?
C1A C6A C5A 123(2) . . ?
O4A C6A C5A 118.4(17) . . ?
C5A C7A C1B 111.6(18) . . ?
C5A C7A H7A1 109.3 . . ?
C1B C7A H7A1 109.3 . . ?
C5A C7A H7A2 109.3 . . ?
C1B C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108.0 . . ?
C2B C1B C6B 115(2) . . ?
C2B C1B C7A 119.6(19) . . ?
C6B C1B C7A 124.6(18) . . ?
C3B C2B C1B 124(2) . . ?
C3B C2B H2B 118.1 . . ?
C1B C2B H2B 118.1 . . ?
C2B C3B C4B 116.8(19) . . ?
C2B C3B S1B1 121.6(18) . . ?
C4B C3B S1B1 121.1(18) . . ?
C2B C3B S1B2 121.8(17) . . ?
C4B C3B S1B2 121.1(18) . . ?
S1B1 C3B S1B2 10.4(12) . . ?
C3B C4B C5B 127(2) . . ?
C3B C4B H4B 116.7 . . ?
C5B C4B H4B 116.7 . . ?
C7B C5B C6B 122(2) . . ?
C7B C5B C4B 128(2) . . ?
C6B C5B C4B 110.0(19) . . ?
C5B C6B C1B 127.6(19) . . ?
C5B C6B O4B 122.1(18) . . ?
C1B C6B O4B 110.3(18) . . ?
C5B C7B C1C 113.2(18) . . ?
C5B C7B H7B1 108.9 . . ?
C1C C7B H7B1 108.9 . . ?
C5B C7B H7B2 108.9 . . ?
C1C C7B H7B2 108.9 . . ?
H7B1 C7B H7B2 107.8 . . ?
C2C C1C C6C 117(2) . . ?
C2C C1C C7B 119(2) . . ?
C6C C1C C7B 124.1(19) . . ?
C1C C2C C3C 120(2) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C4C C3C C2C 116(2) . . ?
C4C C3C S1C1 126.5(19) . . ?
C2C C3C S1C1 117.0(18) . . ?
C5C C4C C3C 123(2) . . ?
C5C C4C H4C 118.4 . . ?
C3C C4C H4C 118.4 . . ?
C6C C5C C4C 118(2) . . ?
C6C C5C C7C 126(2) . . ?
C4C C5C C7C 116(2) . . ?
C5C C6C O4C 125(2) . . ?
C5C C6C C1C 125(2) . . ?
O4C C6C C1C 109.8(19) . . ?
C1D C7C C5C 107.7(17) . . ?
C1D C7C H7C1 110.2 . . ?
C5C C7C H7C1 110.2 . . ?
C1D C7C H7C2 110.2 . . ?
C5C C7C H7C2 110.2 . . ?
H7C1 C7C H7C2 108.5 . . ?
C2D C1D C6D 119(2) . . ?
C2D C1D C7C 123(2) . . ?
C6D C1D C7C 118(2) . . ?
C1D C2D C3D 120(2) . . ?
C1D C2D H2D 120.2 . . ?
C3D C2D H2D 120.2 . . ?
C4D C3D C2D 119(2) . . ?
C4D C3D S1D 121(2) . . ?
C2D C3D S1D 119.3(17) . . ?
C3D C4D C5D 122(2) . . ?
C3D C4D H4D 118.8 . . ?
C5D C4D H4D 118.8 . . ?
C6D C5D C4D 116(2) . . ?
C6D C5D C7D 123(2) . . ?
C4D C5D C7D 120(2) . . ?
C5D C6D O4D 122(2) . . ?
C5D C6D C1D 123(2) . . ?
O4D C6D C1D 115(2) . . ?
C1E C7D C5D 113(2) . . ?
C1E C7D H7D1 108.9 . . ?
C5D C7D H7D1 108.9 . . ?
C1E C7D H7D2 108.9 . . ?
C5D C7D H7D2 108.9 . . ?
H7D1 C7D H7D2 107.7 . . ?
C2E C1E C6E 123(3) . . ?
C2E C1E C7D 125(3) . . ?
C6E C1E C7D 111(3) . . ?
C1E C2E C3E 126(3) . . ?
C1E C2E H2E 117.2 . . ?
C3E C2E H2E 117.2 . . ?
C4E C3E C2E 112(3) . . ?
C4E C3E S1E2 145(2) . . ?
C2E C3E S1E2 99(2) . . ?
C4E C3E S1E1 117(3) . . ?
C2E C3E S1E1 132(2) . . ?
S1E2 C3E S1E1 37.8(17) . . ?
C3E C4E C5E 123(3) . . ?
C3E C4E H4E 118.3 . . ?
C5E C4E H4E 118.3 . . ?
C4E C5E C6E 123(3) . . ?
C4E C5E C7E 116(3) . . ?
C6E C5E C7E 121(3) . . ?
O4E C6E C1E 124(3) . . ?
O4E C6E C5E 123(2) . . ?
C1E C6E C5E 113(3) . . ?
C5E C7E C1F 119.8(18) . . ?
C5E C7E H7E1 107.4 . . ?
C1F C7E H7E1 107.4 . . ?
C5E C7E H7E2 107.4 . . ?
C1F C7E H7E2 107.4 . . ?
H7E1 C7E H7E2 106.9 . . ?
C2F C1F C6F 115.4(18) . . ?
C2F C1F C7E 122.2(19) . . ?
C6F C1F C7E 122.1(19) . . ?
C1F C2F C3F 121(2) . . ?
C1F C2F H2F 119.6 . . ?
C3F C2F H2F 119.6 . . ?
C4F C3F C2F 123(2) . . ?
C4F C3F S1F2 120.9(19) . . ?
C2F C3F S1F2 116.2(18) . . ?
C4F C3F S1F1 116.6(17) . . ?
C2F C3F S1F1 120.0(17) . . ?
S1F2 C3F S1F1 9.8(14) . . ?
C3F C4F C5F 118(2) . . ?
C3F C4F H4F 120.8 . . ?
C5F C4F H4F 120.8 . . ?
C6F C5F C4F 116(2) . . ?
C6F C5F C7F 119.6(18) . . ?
C4F C5F C7F 123.9(19) . . ?
C5F C6F C1F 125.9(19) . . ?
C5F C6F O4F 114.0(18) . . ?
C1F C6F O4F 120.0(17) . . ?
C1G C7F C5F 114.9(18) . . ?
C1G C7F H7F1 108.5 . . ?
C5F C7F H7F1 108.5 . . ?
C1G C7F H7F2 108.5 . . ?
C5F C7F H7F2 108.5 . . ?
H7F1 C7F H7F2 107.5 . . ?
C2G C1G C7F 121(2) . . ?
C2G C1G C6G 122(2) . . ?
C7F C1G C6G 117(2) . . ?
C1G C2G C3G 122(2) . . ?
C1G C2G H2G 118.8 . . ?
C3G C2G H2G 118.8 . . ?
C4G C3G C2G 118.4(19) . . ?
C4G C3G S1G 119.7(16) . . ?
C2G C3G S1G 121.6(15) . . ?
C5G C4G C3G 121(2) . . ?
C5G C4G H4G 119.5 . . ?
C3G C4G H4G 119.5 . . ?
C4G C5G C6G 122(2) . . ?
C4G C5G C7G 124(2) . . ?
C6G C5G C7G 113.5(18) . . ?
O4G C6G C1G 129(2) . . ?
O4G C6G C5G 117.7(19) . . ?
C1G C6G C5G 114(2) . . ?
C1H C7G C5G 112.7(16) . . ?
C1H C7G H7G1 109.0 . . ?
C5G C7G H7G1 109.0 . . ?
C1H C7G H7G2 109.0 . . ?
C5G C7G H7G2 109.0 . . ?
H7G1 C7G H7G2 107.8 . . ?
C2H C1H C6H 116.2(17) . . ?
C2H C1H C7G 122.1(16) . . ?
C6H C1H C7G 121.7(16) . . ?
C1H C2H C3H 123.3(16) . . ?
C1H C2H H2H 118.3 . . ?
C3H C2H H2H 118.3 . . ?
C4H C3H C2H 116.3(16) . . ?
C4H C3H S1H 124.4(14) . . ?
C2H C3H S1H 119.3(13) . . ?
C5H C4H C3H 124.2(17) . . ?
C5H C4H H4H 117.9 . . ?
C3H C4H H4H 117.9 . . ?
C4H C5H C6H 118.0(16) . . ?
C4H C5H C7H 124.5(16) . . ?
C6H C5H C7H 117.4(16) . . ?
O4H C6H C5H 124.8(16) . . ?
O4H C6H C1H 113.2(15) . . ?
C5H C6H C1H 121.9(17) . . ?
C5H C7H C1A 116.8(15) . . ?
C5H C7H H7H1 108.1 . . ?
C1A C7H H7H1 108.1 . . ?
C5H C7H H7H2 108.1 . . ?
C1A C7H H7H2 108.1 . . ?
H7H1 C7H H7H2 107.3 . . ?
O3A1 S1A1 O1A1 111.4(15) . . ?
O3A1 S1A1 O2A1 111.1(16) . . ?
O1A1 S1A1 O2A1 112.3(14) . . ?
O3A1 S1A1 C3A 109.5(14) . . ?
O1A1 S1A1 C3A 103.5(12) . . ?
O2A1 S1A1 C3A 108.7(13) . . ?
O2A2 S1A2 O3A2 106(3) . . ?
O2A2 S1A2 O1A2 104(3) . . ?
O3A2 S1A2 O1A2 132(3) . . ?
O2A2 S1A2 C3A 94(3) . . ?
O3A2 S1A2 C3A 105(2) . . ?
O1A2 S1A2 C3A 110(2) . . ?
O1B1 S1B1 O2B1 126(3) . . ?
O1B1 S1B1 O3B1 108(2) . . ?
O2B1 S1B1 O3B1 98(2) . . ?
O1B1 S1B1 C3B 108.5(15) . . ?
O2B1 S1B1 C3B 111.8(13) . . ?
O3B1 S1B1 C3B 101.1(16) . . ?
O1B2 S1B2 O2B2 147(3) . . ?
O1B2 S1B2 O3B2 107(3) . . ?
O2B2 S1B2 O3B2 90(3) . . ?
O1B2 S1B2 C3B 102(2) . . ?
O2B2 S1B2 C3B 102(2) . . ?
O3B2 S1B2 C3B 100(2) . . ?
O2C1 S1C1 O3C1 90(3) . . ?
O2C1 S1C1 O1C2 49(2) . . ?
O3C1 S1C1 O1C2 41(2) . . ?
O2C1 S1C1 O2C2 129(4) . . ?
O3C1 S1C1 O2C2 51(3) . . ?
O1C2 S1C1 O2C2 88(4) . . ?
O2C1 S1C1 O3C2 64(2) . . ?
O3C1 S1C1 O3C2 147(2) . . ?
O1C2 S1C1 O3C2 112(3) . . ?
O2C2 S1C1 O3C2 132(4) . . ?
O2C1 S1C1 O1C1 151(2) . . ?
O3C1 S1C1 O1C1 102(3) . . ?
O1C2 S1C1 O1C1 140(3) . . ?
O2C2 S1C1 O1C1 52(3) . . ?
O3C2 S1C1 O1C1 94(3) . . ?
O2C1 S1C1 C3C 105.5(14) . . ?
O3C1 S1C1 C3C 99.7(17) . . ?
O1C2 S1C1 C3C 102(2) . . ?
O2C2 S1C1 C3C 112(3) . . ?
O3C2 S1C1 C3C 105.9(17) . . ?
O1C1 S1C1 C3C 98.9(16) . . ?
O3D S1D O2D 117.3(17) . . ?
O3D S1D O1D 109.4(15) . . ?
O2D S1D O1D 109.3(16) . . ?
O3D S1D C3D 107.6(11) . . ?
O2D S1D C3D 106.7(11) . . ?
O1D S1D C3D 105.8(11) . . ?
O2E1 S1E1 O1E1 97(2) . . ?
O2E1 S1E1 O3E1 124(2) . . ?
O1E1 S1E1 O3E1 120(2) . . ?
O2E1 S1E1 C3E 99.0(16) . . ?
O1E1 S1E1 C3E 99.5(18) . . ?
O3E1 S1E1 C3E 113.0(13) . . ?
O3E2 S1E2 O1E2 88(7) . . ?
O3E2 S1E2 O2E2 126(8) . . ?
O1E2 S1E2 O2E2 125(3) . . ?
O3E2 S1E2 C3E 80(6) . . ?
O1E2 S1E2 C3E 96(3) . . ?
O2E2 S1E2 C3E 127(3) . . ?
O2F1 S1F1 O3F1 142(2) . . ?
O2F1 S1F1 O1F1 100.9(18) . . ?
O3F1 S1F1 O1F1 104(3) . . ?
O2F1 S1F1 C3F 99.0(18) . . ?
O3F1 S1F1 C3F 103(2) . . ?
O1F1 S1F1 C3F 102.5(14) . . ?
O1F2 S1F2 O2F2 114(3) . . ?
O1F2 S1F2 O3F2 99(3) . . ?
O2F2 S1F2 O3F2 105(3) . . ?
O1F2 S1F2 C3F 114(2) . . ?
O2F2 S1F2 C3F 113(3) . . ?
O3F2 S1F2 C3F 111(2) . . ?
O2G S1G O3G 111.6(10) . . ?
O2G S1G O1G 111.3(10) . . ?
O3G S1G O1G 115.4(10) . . ?
O2G S1G C3G 105.9(9) . . ?
O3G S1G C3G 106.4(9) . . ?
O1G S1G C3G 105.4(10) . . ?
O1H S1H O3H 114.6(10) . . ?
O1H S1H O2H 112.1(9) . . ?
O3H S1H O2H 111.2(9) . . ?
O1H S1H C3H 108.3(8) . . ?
O3H S1H C3H 103.9(9) . . ?
O2H S1H C3H 106.0(9) . . ?
C6A O4A H4A1 109.5 . . ?
C6B O4B H4B1 109.5 . . ?
C6C O4C H4C1 109.5 . . ?
C6D O4D H4D1 109.5 . . ?
C6E O4E H4E1 109.5 . . ?
C6F O4F H4F1 109.5 . . ?
C6G O4G H4G1 109.5 . . ?
C6H O4H H4H1 109.5 . . ?
C5X N1X C1X 117.8(14) . . ?
C2X C1X N1X 119.9(15) . . ?
C2X C1X H1X 120.0 . . ?
N1X C1X H1X 120.0 . . ?
C3X C2X C1X 123.1(16) . . ?
C3X C2X H2X 118.5 . . ?
C1X C2X H2X 118.5 . . ?
C2X C3X C4X 116.8(15) . . ?
C2X C3X H3X 121.6 . . ?
C4X C3X H3X 121.6 . . ?
C3X C4X C11X 119.4(15) . . ?
C3X C4X C5X 120.7(14) . . ?
C11X C4X C5X 118.9(14) . . ?
N1X C5X C10X 117.8(14) . . ?
N1X C5X C4X 120.9(13) . . ?
C10X C5X C4X 120.8(13) . . ?
C10X N2X C6X 120.2(14) . . ?
C10X N2X H2X1 119.9 . . ?
C6X N2X H2X1 119.9 . . ?
C7X C6X N2X 117.6(16) . . ?
C7X C6X H6X 121.2 . . ?
N2X C6X H6X 121.2 . . ?
C6X C7X C8X 121.8(17) . . ?
C6X C7X H7X 119.1 . . ?
C8X C7X H7X 119.1 . . ?
C9X C8X C7X 120.5(16) . . ?
C9X C8X H8X 119.7 . . ?
C7X C8X H8X 119.7 . . ?
C8X C9X C10X 118.1(14) . . ?
C8X C9X C12X 120.8(15) . . ?
C10X C9X C12X 121.1(14) . . ?
N2X C10X C5X 119.6(14) . . ?
N2X C10X C9X 121.6(13) . . ?
C5X C10X C9X 118.7(13) . . ?
C12X C11X C4X 121.1(16) . . ?
C12X C11X H11X 119.4 . . ?
C4X C11X H11X 119.4 . . ?
C11X C12X C9X 118.6(15) . . ?
C11X C12X H12X 120.7 . . ?
C9X C12X H12X 120.7 . . ?
C1Y N1Y C5Y 120.0 . . ?
N1Y C1Y C2Y 120.0 . . ?
N1Y C1Y H1Y 120.0 . . ?
C2Y C1Y H1Y 120.0 . . ?
C1Y C2Y C3Y 120.0 . . ?
C1Y C2Y H2Y 120.0 . . ?
C3Y C2Y H2Y 120.0 . . ?
C4Y C3Y C2Y 120.0 . . ?
C4Y C3Y H3Y 120.0 . . ?
C2Y C3Y H3Y 120.0 . . ?
C3Y C4Y C5Y 120.0 . . ?
C3Y C4Y C11Y 120.0(14) . . ?
C5Y C4Y C11Y 119.9(14) . . ?
C4Y C5Y N1Y 120.0 . . ?
C4Y C5Y C10Y 120.0(13) . . ?
N1Y C5Y C10Y 120.0(13) . . ?
C6Y N2Y C10Y 120.0 . . ?
C6Y N2Y H2Y1 120.0 . . ?
C10Y N2Y H2Y1 120.0 . . ?
N2Y C6Y C7Y 120.0 . . ?
N2Y C6Y H6Y 120.0 . . ?
C7Y C6Y H6Y 120.0 . . ?
C6Y C7Y C8Y 120.0 . . ?
C6Y C7Y H7Y 120.0 . . ?
C8Y C7Y H7Y 120.0 . . ?
C7Y C8Y C9Y 120.0 . . ?
C7Y C8Y H8Y 120.0 . . ?
C9Y C8Y H8Y 120.0 . . ?
C10Y C9Y C8Y 120.0 . . ?
C10Y C9Y C12Y 120.2(15) . . ?
C8Y C9Y C12Y 119.7(15) . . ?
C9Y C10Y N2Y 120.0 . . ?
C9Y C10Y C5Y 119.7(14) . . ?
N2Y C10Y C5Y 120.0(14) . . ?
C12Y C11Y C4Y 120.1(15) . . ?
C12Y C11Y H11Y 120.0 . . ?
C4Y C11Y H11Y 120.0 . . ?
C11Y C12Y C9Y 119.9(15) . . ?
C11Y C12Y H12Y 120.1 . . ?
C9Y C12Y H12Y 120.1 . . ?
C5O N1O C1O 120.0 . . ?
C10O C5O N1O 120.0(3) . . ?
C10O C5O C4O 119.9(3) . . ?
N1O C5O C4O 120.0 . . ?
C5O C4O C3O 120.0 . . ?
C5O C4O C11O 120.0(6) . . ?
C3O C4O C11O 119.9(6) . . ?
C2O C3O C4O 120.0 . . ?
C2O C3O H3O 120.0 . . ?
C4O C3O H3O 120.0 . . ?
C3O C2O C1O 120.0 . . ?
C3O C2O H2O 120.0 . . ?
C1O C2O H2O 120.0 . . ?
C2O C1O N1O 120.0 . . ?
C2O C1O H1O 120.0 . . ?
N1O C1O H1O 120.0 . . ?
C6O N2O C10O 120.0 . . ?
C6O N2O H2O1 120.0 . . ?
C10O N2O H2O1 120.0 . . ?
C7O C6O N2O 120.0 . . ?
C7O C6O H6O 120.0 . . ?
N2O C6O H6O 120.0 . . ?
C8O C7O C6O 120.0 . . ?
C8O C7O H7O 120.0 . . ?
C6O C7O H7O 120.0 . . ?
C7O C8O C9O 120.0 . . ?
C7O C8O H8O 120.0 . . ?
C9O C8O H8O 120.0 . . ?
C8O C9O C10O 120.0 . . ?
C8O C9O C12O 120.2(8) . . ?
C10O C9O C12O 119.8(8) . . ?
C5O C10O C9O 120.3(6) . . ?
C5O C10O N2O 119.5(6) . . ?
C9O C10O N2O 120.0 . . ?
C12O C11O C4O 119.7(9) . . ?
C12O C11O H11O 120.1 . . ?
C4O C11O H11O 120.1 . . ?
C9O C12O C11O 120.1(9) . . ?
C9O C12O H12O 119.9 . . ?
C11O C12O H12O 119.9 . . ?
C1Z N1Z C5Z 120.0 . . ?
C1Z N1Z H1ZN 120.0 . . ?
C5Z N1Z H1ZN 120.0 . . ?
C2Z C1Z N1Z 120.0 . . ?
C2Z C1Z H1Z 120.0 . . ?
N1Z C1Z H1Z 120.0 . . ?
C3Z C2Z C1Z 120.0 . . ?
C3Z C2Z H2Z 120.0 . . ?
C1Z C2Z H2Z 120.0 . . ?
C4Z C3Z C2Z 120.0 . . ?
C4Z C3Z H3Z 120.0 . . ?
C2Z C3Z H3Z 120.0 . . ?
C3Z C4Z C5Z 120.0 . . ?
C3Z C4Z C11Z 120.3(10) . . ?
C5Z C4Z C11Z 119.7(10) . . ?
C4Z C5Z N1Z 120.0 . . ?
C4Z C5Z C10Z 119.9(10) . . ?
N1Z C5Z C10Z 120.1(10) . . ?
C6Z N2Z C10Z 120.0 . . ?
N2Z C6Z C7Z 120.0 . . ?
N2Z C6Z H6Z 120.0 . . ?
C7Z C6Z H6Z 120.0 . . ?
C8Z C7Z C6Z 120.0 . . ?
C8Z C7Z H7Z 120.0 . . ?
C6Z C7Z H7Z 120.0 . . ?
C7Z C8Z C9Z 120.0 . . ?
C7Z C8Z H8Z 120.0 . . ?
C9Z C8Z H8Z 120.0 . . ?
C12Z C9Z C10Z 119.7(12) . . ?
C12Z C9Z C8Z 120.2(12) . . ?
C10Z C9Z C8Z 120.0 . . ?
C9Z C10Z N2Z 120.0 . . ?
C9Z C10Z C5Z 120.1(10) . . ?
N2Z C10Z C5Z 119.7(10) . . ?
C12Z C11Z C4Z 119.9(12) . . ?
C12Z C11Z H11Z 120.0 . . ?
C4Z C11Z H11Z 120.0 . . ?
C11Z C12Z C9Z 120.3(13) . . ?
C11Z C12Z H12Z 119.8 . . ?
C9Z C12Z H12Z 119.8 . . ?
C1V N1V C5V 120.0 . . ?
N1V C1V C2V 120.0 . . ?
N1V C1V H1V 120.0 . . ?
C2V C1V H1V 120.0 . . ?
C1V C2V C3V 120.0 . . ?
C1V C2V H2V 120.0 . . ?
C3V C2V H2V 120.0 . . ?
C4V C3V C2V 120.0 . . ?
C4V C3V H3V 120.0 . . ?
C2V C3V H3V 120.0 . . ?
C3V C4V C5V 120.0 . . ?
C3V C4V C11V 120.0(7) . . ?
C5V C4V C11V 119.9(7) . . ?
C4V C5V N1V 120.0 . . ?
C4V C5V C10V 119.9(5) . . ?
N1V C5V C10V 120.1(5) . . ?
C6V N2V C10V 120.0 . . ?
C6V N2V H2V1 120.0 . . ?
C10V N2V H2V1 120.0 . . ?
N2V C6V C7V 120.0 . . ?
N2V C6V H6V 120.0 . . ?
C7V C6V H6V 120.0 . . ?
C8V C7V C6V 120.0 . . ?
C8V C7V H7V 120.0 . . ?
C6V C7V H7V 120.0 . . ?
C7V C8V C9V 120.0 . . ?
C7V C8V H8V 120.0 . . ?
C9V C8V H8V 120.0 . . ?
C10V C9V C8V 120.0 . . ?
C10V C9V C12V 119.4(10) . . ?
C8V C9V C12V 120.4(9) . . ?
C9V C10V N2V 120.0 . . ?
C9V C10V C5V 119.3(7) . . ?
N2V C10V C5V 119.6(7) . . ?
C12V C11V C4V 119.9(10) . . ?
C12V C11V H11V 120.0 . . ?
C4V C11V H11V 120.0 . . ?
C11V C12V C9V 119.6(11) . . ?
C11V C12V H12V 120.2 . . ?
C9V C12V H12V 120.2 . . ?
C1M N1M C5M 120.0 . . ?
N1M C1M C2M 120.0 . . ?
N1M C1M H1M 120.0 . . ?
C2M C1M H1M 120.0 . . ?
C3M C2M C1M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C1M C2M H2M 120.0 . . ?
C4M C3M C2M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C3M C4M C11M 119.8(10) . . ?
C5M C4M C11M 119.8(10) . . ?
C10M C5M C4M 120.2(8) . . ?
C10M C5M N1M 119.7(9) . . ?
C4M C5M N1M 120.0 . . ?
C6M N2M C10M 120.0 . . ?
C6M N2M H2M1 120.0 . . ?
C10M N2M H2M1 120.0 . . ?
N2M C6M C7M 120.0 . . ?
N2M C6M H6M 120.0 . . ?
C7M C6M H6M 120.0 . . ?
C8M C7M C6M 120.0 . . ?
C8M C7M H7M 120.0 . . ?
C6M C7M H7M 120.0 . . ?
C7M C8M C9M 120.0 . . ?
C7M C8M H8M 120.0 . . ?
C9M C8M H8M 120.0 . . ?
C10M C9M C8M 120.0 . . ?
C10M C9M C12M 119.9(11) . . ?
C8M C9M C12M 119.6(12) . . ?
C5M C10M C9M 119.8(10) . . ?
C5M C10M N2M 120.2(10) . . ?
C9M C10M N2M 120.0 . . ?
C12M C11M C4M 119.7(12) . . ?
C12M C11M H11M 120.1 . . ?
C4M C11M H11M 120.1 . . ?
C11M C12M C9M 119.3(14) . . ?
C11M C12M H12M 120.3 . . ?
C9M C12M H12M 120.3 . . ?
C1W N1W C5W 120.0 . . ?
C2W C1W N1W 120.0 . . ?
C2W C1W H1W 120.0 . . ?
N1W C1W H1W 120.0 . . ?
C1W C2W C3W 120.0 . . ?
C1W C2W H2W 120.0 . . ?
C3W C2W H2W 120.0 . . ?
C2W C3W C4W 120.0 . . ?
C2W C3W H3W 120.0 . . ?
C4W C3W H3W 120.0 . . ?
C5W C4W C3W 120.0 . . ?
C5W C4W C11W 108(2) . . ?
C3W C4W C11W 132(2) . . ?
C4W C5W N1W 120.0 . . ?
C4W C5W C10W 133(2) . . ?
N1W C5W C10W 107(2) . . ?
C6W N2W C10W 120.0 . . ?
C6W N2W H2W1 120.0 . . ?
C10W N2W H2W1 120.0 . . ?
N2W C6W C7W 120.0 . . ?
N2W C6W H6W 120.0 . . ?
C7W C6W H6W 120.0 . . ?
C6W C7W C8W 120.0 . . ?
C6W C7W H7W 120.0 . . ?
C8W C7W H7W 120.0 . . ?
C9W C8W C7W 120.0 . . ?
C9W C8W H8W 120.0 . . ?
C7W C8W H8W 120.0 . . ?
C10W C9W C8W 120.0 . . ?
C10W C9W C12W 133(2) . . ?
C8W C9W C12W 107(2) . . ?
C9W C10W N2W 120.0 . . ?
C9W C10W C5W 107(2) . . ?
N2W C10W C5W 133(2) . . ?
C12W C11W C4W 132(2) . . ?
C12W C11W H11W 114.0 . . ?
C4W C11W H11W 114.0 . . ?
C9W C12W C11W 107(2) . . ?
C9W C12W H12W 126.3 . . ?
C11W C12W H12W 126.3 . . ?
C1T N1T C5T 120.0 . . ?
N1T C1T C2T 120.0 . . ?
N1T C1T H1T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
C1T C2T C3T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C11T C4T C3T 118.8(16) . . ?
C11T C4T C5T 121.0(16) . . ?
C3T C4T C5T 120.0 . . ?
C10T C5T C4T 118.9(15) . . ?
C10T C5T N1T 121.1(15) . . ?
C4T C5T N1T 120.0 . . ?
C6T N2T C10T 120.0 . . ?
C6T N2T H2T1 120.0 . . ?
C10T N2T H2T1 120.0 . . ?
C7T C6T N2T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
N2T C6T H6T 120.0 . . ?
C6T C7T C8T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C8T C7T H7T 120.0 . . ?
C7T C8T C9T 120.0 . . ?
C7T C8T H8T 120.0 . . ?
C9T C8T H8T 120.0 . . ?
C10T C9T C8T 120.0 . . ?
C10T C9T C12T 118.5(16) . . ?
C8T C9T C12T 121.5(16) . . ?
C5T C10T C9T 121.1(16) . . ?
C5T C10T N2T 118.8(16) . . ?
C9T C10T N2T 120.0 . . ?
C4T C11T C12T 118.1(17) . . ?
C4T C11T H11T 121.0 . . ?
C12T C11T H11T 121.0 . . ?
C11T C12T C9T 120.7(18) . . ?
C11T C12T H12T 119.7 . . ?
C9T C12T H12T 119.7 . . ?
C1L N1L C5L 120.0 . . ?
C2L C1L N1L 120.0 . . ?
C2L C1L H1L 120.0 . . ?
N1L C1L H1L 120.0 . . ?
C3L C2L C1L 120.0 . . ?
C3L C2L H2L 120.0 . . ?
C1L C2L H2L 120.0 . . ?
C2L C3L C4L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C3L C4L C11L 119.9(6) . . ?
C5L C4L C11L 119.6(5) . . ?
C10L C5L C4L 120.3(4) . . ?
C10L C5L N1L 119.5(5) . . ?
C4L C5L N1L 120.0 . . ?
C6L N2L C10L 120.0 . . ?
C6L N2L H2L1 120.0 . . ?
C10L N2L H2L1 120.0 . . ?
C7L C6L N2L 120.0 . . ?
C7L C6L H6L 120.0 . . ?
N2L C6L H6L 120.0 . . ?
C6L C7L C8L 120.0 . . ?
C6L C7L H7L 120.0 . . ?
C8L C7L H7L 120.0 . . ?
C7L C8L C9L 120.0 . . ?
C7L C8L H8L 120.0 . . ?
C9L C8L H8L 120.0 . . ?
C10L C9L C8L 120.0 . . ?
C10L C9L C12L 119.4(7) . . ?
C8L C9L C12L 119.6(7) . . ?
C5L C10L C9L 119.6(4) . . ?
C5L C10L N2L 120.3(4) . . ?
C9L C10L N2L 120.0 . . ?
C12L C11L C4L 119.9(6) . . ?
C12L C11L H11L 120.0 . . ?
C4L C11L H11L 120.0 . . ?
C11L C12L C9L 119.1(9) . . ?
C11L C12L H12L 120.5 . . ?
C9L C12L H12L 120.5 . . ?
C1J N1J C5J 120.0 . . ?
C1J N1J H1JN 120.0 . . ?
C5J N1J H1JN 120.0 . . ?
C2J C1J N1J 120.0 . . ?
C2J C1J H1J 120.0 . . ?
N1J C1J H1J 120.0 . . ?
C1J C2J C3J 120.0 . . ?
C1J C2J H2J 120.0 . . ?
C3J C2J H2J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C4J C3J H3J 120.0 . . ?
C2J C3J H3J 120.0 . . ?
C5J C4J C3J 120.0 . . ?
C5J C4J C11J 119.90(10) . . ?
C3J C4J C11J 120.10(10) . . ?
C10J C5J C4J 120.05(5) . . ?
C10J C5J N1J 119.92(9) . . ?
C4J C5J N1J 120.0 . . ?
C6J N2J C10J 120.0 . . ?
N2J C6J C7J 120.0 . . ?
N2J C6J H6J 120.0 . . ?
C7J C6J H6J 120.0 . . ?
C8J C7J C6J 120.0 . . ?
C8J C7J H7J 120.0 . . ?
C6J C7J H7J 120.0 . . ?
C7J C8J C9J 120.0 . . ?
C7J C8J H8J 120.0 . . ?
C9J C8J H8J 120.0 . . ?
C8J C9J C10J 120.0 . . ?
C8J C9J C12J 119.92(18) . . ?
C10J C9J C12J 119.97(13) . . ?
C5J C10J C9J 119.93(6) . . ?
C5J C10J N2J 120.06(6) . . ?
C9J C10J N2J 120.0 . . ?
C12J C11J C4J 119.94(19) . . ?
C12J C11J H11J 120.0 . . ?
C4J C11J H11J 120.0 . . ?
C11J C12J C9J 119.96(11) . . ?
C11J C12J H12J 120.0 . . ?
C9J C12J H12J 120.0 . . ?
C1R N1R C5R 120.0 . . ?
C1R N1R H1RN 120.0 . . ?
C5R N1R H1RN 120.0 . . ?
N1R C1R C2R 120.0 . . ?
N1R C1R H1R 120.0 . . ?
C2R C1R H1R 120.0 . . ?
C3R C2R C1R 120.0 . . ?
C3R C2R H2R 120.0 . . ?
C1R C2R H2R 120.0 . . ?
C2R C3R C4R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R C11R 119.89(12) . . ?
C3R C4R C11R 120.0(2) . . ?
C4R C5R N1R 120.0 . . ?
C4R C5R C10R 120.02(9) . . ?
N1R C5R C10R 119.96(10) . . ?
C6R N2R C10R 120.0 . . ?
N2R C6R C7R 120.0 . . ?
N2R C6R H6R 120.0 . . ?
C7R C6R H6R 120.0 . . ?
C8R C7R C6R 120.0 . . ?
C8R C7R H7R 120.0 . . ?
C6R C7R H7R 120.0 . . ?
C9R C8R C7R 120.0 . . ?
C9R C8R H8R 120.0 . . ?
C7R C8R H8R 120.0 . . ?
C8R C9R C10R 120.0 . . ?
C8R C9R C12R 119.96(15) . . ?
C10R C9R C12R 120.0(2) . . ?
C9R C10R N2R 120.0 . . ?
C9R C10R C5R 119.75(14) . . ?
N2R C10R C5R 120.01(12) . . ?
C12R C11R C4R 120.01(19) . . ?
C12R C11R H11R 120.0 . . ?
C4R C11R H11R 120.0 . . ?
C11R C12R C9R 119.88(16) . . ?
C11R C12R H12R 120.1 . . ?
C9R C12R H12R 120.1 . . ?
C1K N1K C5K 120.0 . . ?
N1K C1K C2K 120.0 . . ?
N1K C1K H1K 120.0 . . ?
C2K C1K H1K 120.0 . . ?
C3K C2K C1K 120.0 . . ?
C3K C2K H2K 120.0 . . ?
C1K C2K H2K 120.0 . . ?
C4K C3K C2K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C3K C4K C5K 120.0 . . ?
C3K C4K C11K 120.2(11) . . ?
C5K C4K C11K 119.1(10) . . ?
C4K C5K N1K 120.0 . . ?
C4K C5K C10K 120.8(10) . . ?
N1K C5K C10K 118.8(10) . . ?
C6K N2K C10K 120.0 . . ?
C6K N2K H2K1 120.0 . . ?
C10K N2K H2K1 120.0 . . ?
N2K C6K C7K 120.0 . . ?
N2K C6K H6K 120.0 . . ?
C7K C6K H6K 120.0 . . ?
C8K C7K C6K 120.0 . . ?
C8K C7K H7K 120.0 . . ?
C6K C7K H7K 120.0 . . ?
C7K C8K C9K 120.0 . . ?
C7K C8K H8K 120.0 . . ?
C9K C8K H8K 120.0 . . ?
C10K C9K C8K 120.0 . . ?
C10K C9K C12K 120.6(10) . . ?
C8K C9K C12K 119.3(11) . . ?
C9K C10K N2K 120.0 . . ?
C9K C10K C5K 119.0(10) . . ?
N2K C10K C5K 120.2(10) . . ?
C12K C11K C4K 120.9(10) . . ?
C12K C11K H11K 119.6 . . ?
C4K C11K H11K 119.6 . . ?
C9K C12K C11K 119.1(11) . . ?
C9K C12K H12K 120.5 . . ?
C11K C12K H12K 120.5 . . ?
C1Q N1Q C5Q 120.0 . . ?
C1Q N1Q H1QN 120.0 . . ?
C5Q N1Q H1QN 120.0 . . ?
N1Q C1Q C2Q 120.0 . . ?
N1Q C1Q H1Q 120.0 . . ?
C2Q C1Q H1Q 120.0 . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2Q 120.0 . . ?
C3Q C2Q H2Q 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3Q 120.0 . . ?
C2Q C3Q H3Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C3Q C4Q C11Q 120.0(4) . . ?
C5Q C4Q C11Q 120.0(4) . . ?
C4Q C5Q C10Q 120.0(4) . . ?
C4Q C5Q N1Q 120.0 . . ?
C10Q C5Q N1Q 120.0(4) . . ?
C6Q N2Q C10Q 120.0 . . ?
N2Q C6Q C7Q 120.0 . . ?
N2Q C6Q H6Q 120.0 . . ?
C7Q C6Q H6Q 120.0 . . ?
C8Q C7Q C6Q 120.0 . . ?
C8Q C7Q H7Q 120.0 . . ?
C6Q C7Q H7Q 120.0 . . ?
C9Q C8Q C7Q 120.0 . . ?
C9Q C8Q H8Q 120.0 . . ?
C7Q C8Q H8Q 120.0 . . ?
C12Q C9Q C8Q 120.0(4) . . ?
C12Q C9Q C10Q 120.0(4) . . ?
C8Q C9Q C10Q 120.0 . . ?
C9Q C10Q C5Q 120.0(4) . . ?
C9Q C10Q N2Q 120.0 . . ?
C5Q C10Q N2Q 120.0(4) . . ?
C4Q C11Q C12Q 120.0(4) . . ?
C4Q C11Q H11Q 120.0 . . ?
C12Q C11Q H11Q 120.0 . . ?
C9Q C12Q C11Q 120.0(4) . . ?
C9Q C12Q H12Q 120.0 . . ?
C11Q C12Q H12Q 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 3(3) . . . . ?
C7H C1A C2A C3A -178.2(15) . . . . ?
C1A C2A C3A C4A -9(3) . . . . ?
C1A C2A C3A S1A2 165.5(13) . . . . ?
C1A C2A C3A S1A1 173.1(13) . . . . ?
C2A C3A C4A C5A 6(3) . . . . ?
S1A2 C3A C4A C5A -167.3(13) . . . . ?
S1A1 C3A C4A C5A -175.7(12) . . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
C3A C4A C5A C7A 177.9(15) . . . . ?
C2A C1A C6A O4A -175.6(13) . . . . ?
C7H C1A C6A O4A 6(2) . . . . ?
C2A C1A C6A C5A 5(3) . . . . ?
C7H C1A C6A C5A -173.6(15) . . . . ?
C4A C5A C6A C1A -7(3) . . . . ?
C7A C5A C6A C1A 176.5(16) . . . . ?
C4A C5A C6A O4A 173.2(13) . . . . ?
C7A C5A C6A O4A -3(2) . . . . ?
C4A C5A C7A C1B 25(2) . . . . ?
C6A C5A C7A C1B -159.4(16) . . . . ?
C5A C7A C1B C2B -106(2) . . . . ?
C5A C7A C1B C6B 84(2) . . . . ?
C6B C1B C2B C3B -3(3) . . . . ?
C7A C1B C2B C3B -174(2) . . . . ?
C1B C2B C3B C4B 3(4) . . . . ?
C1B C2B C3B S1B1 175.6(17) . . . . ?
C1B C2B C3B S1B2 -172.3(17) . . . . ?
C2B C3B C4B C5B 0(3) . . . . ?
S1B1 C3B C4B C5B -173.2(18) . . . . ?
S1B2 C3B C4B C5B 174.6(17) . . . . ?
C3B C4B C5B C7B 177(2) . . . . ?
C3B C4B C5B C6B -1(3) . . . . ?
C7B C5B C6B C1B -177(2) . . . . ?
C4B C5B C6B C1B 1(3) . . . . ?
C7B C5B C6B O4B 1(3) . . . . ?
C4B C5B C6B O4B 179.1(16) . . . . ?
C2B C1B C6B C5B 1(3) . . . . ?
C7A C1B C6B C5B 172(2) . . . . ?
C2B C1B C6B O4B -177.3(17) . . . . ?
C7A C1B C6B O4B -7(3) . . . . ?
C6B C5B C7B C1C 83(3) . . . . ?
C4B C5B C7B C1C -95(3) . . . . ?
C5B C7B C1C C2C 71(3) . . . . ?
C5B C7B C1C C6C -105(2) . . . . ?
C6C C1C C2C C3C 0(3) . . . . ?
C7B C1C C2C C3C -176.1(19) . . . . ?
C1C C2C C3C C4C 2(3) . . . . ?
C1C C2C C3C S1C1 -174.9(17) . . . . ?
C2C C3C C4C C5C -8(3) . . . . ?
S1C1 C3C C4C C5C 169.2(18) . . . . ?
C3C C4C C5C C6C 10(4) . . . . ?
C3C C4C C5C C7C -176(2) . . . . ?
C4C C5C C6C O4C 173.4(18) . . . . ?
C7C C5C C6C O4C 0(4) . . . . ?
C4C C5C C6C C1C -8(4) . . . . ?
C7C C5C C6C C1C 179.4(19) . . . . ?
C2C C1C C6C C5C 3(4) . . . . ?
C7B C1C C6C C5C 179(2) . . . . ?
C2C C1C C6C O4C -178.3(18) . . . . ?
C7B C1C C6C O4C -2(3) . . . . ?
C6C C5C C7C C1D -77(3) . . . . ?
C4C C5C C7C C1D 110(2) . . . . ?
C5C C7C C1D C2D -15(3) . . . . ?
C5C C7C C1D C6D 165.2(18) . . . . ?
C6D C1D C2D C3D 1(3) . . . . ?
C7C C1D C2D C3D -179.2(16) . . . . ?
C1D C2D C3D C4D -5(3) . . . . ?
C1D C2D C3D S1D -178.6(16) . . . . ?
C2D C3D C4D C5D 6(3) . . . . ?
S1D C3D C4D C5D 179.0(17) . . . . ?
C3D C4D C5D C6D -2(3) . . . . ?
C3D C4D C5D C7D -176(2) . . . . ?
C4D C5D C6D O4D -179.8(17) . . . . ?
C7D C5D C6D O4D -6(3) . . . . ?
C4D C5D C6D C1D -2(3) . . . . ?
C7D C5D C6D C1D 172(2) . . . . ?
C2D C1D C6D C5D 3(3) . . . . ?
C7C C1D C6D C5D -177.0(19) . . . . ?
C2D C1D C6D O4D -179.7(17) . . . . ?
C7C C1D C6D O4D 1(3) . . . . ?
C6D C5D C7D C1E -109(3) . . . . ?
C4D C5D C7D C1E 65(3) . . . . ?
C5D C7D C1E C2E -101(3) . . . . ?
C5D C7D C1E C6E 87(3) . . . . ?
C6E C1E C2E C3E -9(5) . . . . ?
C7D C1E C2E C3E -180(3) . . . . ?
C1E C2E C3E C4E 5(4) . . . . ?
C1E C2E C3E S1E2 167(3) . . . . ?
C1E C2E C3E S1E1 -172(2) . . . . ?
C2E C3E C4E C5E -2(4) . . . . ?
S1E2 C3E C4E C5E -149(4) . . . . ?
S1E1 C3E C4E C5E 176(2) . . . . ?
C3E C4E C5E C6E 2(5) . . . . ?
C3E C4E C5E C7E 178(3) . . . . ?
C2E C1E C6E O4E -179(3) . . . . ?
C7D C1E C6E O4E -7(4) . . . . ?
C2E C1E C6E C5E 8(4) . . . . ?
C7D C1E C6E C5E 180(2) . . . . ?
C4E C5E C6E O4E -178(2) . . . . ?
C7E C5E C6E O4E 6(4) . . . . ?
C4E C5E C6E C1E -5(4) . . . . ?
C7E C5E C6E C1E 180(2) . . . . ?
C4E C5E C7E C1F -71(3) . . . . ?
C6E C5E C7E C1F 106(3) . . . . ?
C5E C7E C1F C2F 1(4) . . . . ?
C5E C7E C1F C6F 176(2) . . . . ?
C6F C1F C2F C3F -2(3) . . . . ?
C7E C1F C2F C3F 173(2) . . . . ?
C1F C2F C3F C4F 1(4) . . . . ?
C1F C2F C3F S1F2 179.5(18) . . . . ?
C1F C2F C3F S1F1 -170.3(17) . . . . ?
C2F C3F C4F C5F -2(4) . . . . ?
S1F2 C3F C4F C5F -180(2) . . . . ?
S1F1 C3F C4F C5F 170.4(17) . . . . ?
C3F C4F C5F C6F 2(3) . . . . ?
C3F C4F C5F C7F 179(2) . . . . ?
C4F C5F C6F C1F -3(3) . . . . ?
C7F C5F C6F C1F -180(2) . . . . ?
C4F C5F C6F O4F -179.1(17) . . . . ?
C7F C5F C6F O4F 4(3) . . . . ?
C2F C1F C6F C5F 3(3) . . . . ?
C7E C1F C6F C5F -172(2) . . . . ?
C2F C1F C6F O4F 178.7(17) . . . . ?
C7E C1F C6F O4F 4(3) . . . . ?
C6F C5F C7F C1G 69(3) . . . . ?
C4F C5F C7F C1G -107(2) . . . . ?
C5F C7F C1G C2G 52(3) . . . . ?
C5F C7F C1G C6G -123.8(19) . . . . ?
C7F C1G C2G C3G -173.9(17) . . . . ?
C6G C1G C2G C3G 2(3) . . . . ?
C1G C2G C3G C4G -1(3) . . . . ?
C1G C2G C3G S1G -175.7(15) . . . . ?
C2G C3G C4G C5G 2(3) . . . . ?
S1G C3G C4G C5G 176.4(15) . . . . ?
C3G C4G C5G C6G -3(3) . . . . ?
C3G C4G C5G C7G 176.5(16) . . . . ?
C2G C1G C6G O4G 175.8(19) . . . . ?
C7F C1G C6G O4G -8(3) . . . . ?
C2G C1G C6G C5G -4(3) . . . . ?
C7F C1G C6G C5G 172.6(16) . . . . ?
C4G C5G C6G O4G -175.2(17) . . . . ?
C7G C5G C6G O4G 5(2) . . . . ?
C4G C5G C6G C1G 4(3) . . . . ?
C7G C5G C6G C1G -175.7(14) . . . . ?
C4G C5G C7G C1H -98(2) . . . . ?
C6G C5G C7G C1H 82(2) . . . . ?
C5G C7G C1H C2H -5(3) . . . . ?
C5G C7G C1H C6H 175.8(18) . . . . ?
C6H C1H C2H C3H -3(3) . . . . ?
C7G C1H C2H C3H 177.9(17) . . . . ?
C1H C2H C3H C4H 2(3) . . . . ?
C1H C2H C3H S1H 179.5(16) . . . . ?
C2H C3H C4H C5H 0(3) . . . . ?
S1H C3H C4H C5H -177.4(17) . . . . ?
C3H C4H C5H C6H 0(3) . . . . ?
C3H C4H C5H C7H 177.8(18) . . . . ?
C4H C5H C6H O4H -179.4(19) . . . . ?
C7H C5H C6H O4H 2(3) . . . . ?
C4H C5H C6H C1H -1(3) . . . . ?
C7H C5H C6H C1H -179.6(17) . . . . ?
C2H C1H C6H O4H -178.6(18) . . . . ?
C7G C1H C6H O4H 0(3) . . . . ?
C2H C1H C6H C5H 3(3) . . . . ?
C7G C1H C6H C5H -178.1(18) . . . . ?
C4H C5H C7H C1A -11(3) . . . . ?
C6H C5H C7H C1A 167.4(17) . . . . ?
C6A C1A C7H C5H 74(2) . . . . ?
C2A C1A C7H C5H -105(2) . . . . ?
C2A C3A S1A1 O3A1 38.4(17) . . . . ?
C4A C3A S1A1 O3A1 -139.9(12) . . . . ?
S1A2 C3A S1A1 O3A1 75(5) . . . . ?
C2A C3A S1A1 O1A1 -80.4(15) . . . . ?
C4A C3A S1A1 O1A1 101.2(13) . . . . ?
S1A2 C3A S1A1 O1A1 -44(4) . . . . ?
C2A C3A S1A1 O2A1 160.0(14) . . . . ?
C4A C3A S1A1 O2A1 -18.3(14) . . . . ?
S1A2 C3A S1A1 O2A1 -164(5) . . . . ?
C2A C3A S1A2 O2A2 142(2) . . . . ?
C4A C3A S1A2 O2A2 -44(2) . . . . ?
S1A1 C3A S1A2 O2A2 -5(4) . . . . ?
C2A C3A S1A2 O3A2 35(3) . . . . ?
C4A C3A S1A2 O3A2 -152(2) . . . . ?
S1A1 C3A S1A2 O3A2 -113(5) . . . . ?
C2A C3A S1A2 O1A2 -112(2) . . . . ?
C4A C3A S1A2 O1A2 62(3) . . . . ?
S1A1 C3A S1A2 O1A2 101(6) . . . . ?
C2B C3B S1B1 O1B1 69(2) . . . . ?
C4B C3B S1B1 O1B1 -118.6(18) . . . . ?
S1B2 C3B S1B1 O1B1 -25(5) . . . . ?
C2B C3B S1B1 O2B1 -148(2) . . . . ?
C4B C3B S1B1 O2B1 24(2) . . . . ?
S1B2 C3B S1B1 O2B1 117(6) . . . . ?
C2B C3B S1B1 O3B1 -45(2) . . . . ?
C4B C3B S1B1 O3B1 127.4(18) . . . . ?
S1B2 C3B S1B1 O3B1 -139(6) . . . . ?
C2B C3B S1B2 O1B2 -23(3) . . . . ?
C4B C3B S1B2 O1B2 162(2) . . . . ?
S1B1 C3B S1B2 O1B2 69(6) . . . . ?
C2B C3B S1B2 O2B2 179(2) . . . . ?
C4B C3B S1B2 O2B2 5(3) . . . . ?
S1B1 C3B S1B2 O2B2 -89(6) . . . . ?
C2B C3B S1B2 O3B2 87(2) . . . . ?
C4B C3B S1B2 O3B2 -88(2) . . . . ?
S1B1 C3B S1B2 O3B2 179(7) . . . . ?
C4C C3C S1C1 O2C1 118(2) . . . . ?
C2C C3C S1C1 O2C1 -65(2) . . . . ?
C4C C3C S1C1 O3C1 26(2) . . . . ?
C2C C3C S1C1 O3C1 -157(2) . . . . ?
C4C C3C S1C1 O1C2 68(3) . . . . ?
C2C C3C S1C1 O1C2 -115(3) . . . . ?
C4C C3C S1C1 O2C2 -25(4) . . . . ?
C2C C3C S1C1 O2C2 152(4) . . . . ?
C4C C3C S1C1 O3C2 -175(2) . . . . ?
C2C C3C S1C1 O3C2 2(2) . . . . ?
C4C C3C S1C1 O1C1 -78(2) . . . . ?
C2C C3C S1C1 O1C1 99(2) . . . . ?
C4D C3D S1D O3D 1(2) . . . . ?
C2D C3D S1D O3D 174.4(14) . . . . ?
C4D C3D S1D O2D 127.7(17) . . . . ?
C2D C3D S1D O2D -58.9(16) . . . . ?
C4D C3D S1D O1D -115.9(17) . . . . ?
C2D C3D S1D O1D 57.5(16) . . . . ?
C4E C3E S1E1 O2E1 -150(2) . . . . ?
C2E C3E S1E1 O2E1 28(3) . . . . ?
S1E2 C3E S1E1 O2E1 62(3) . . . . ?
C4E C3E S1E1 O1E1 111(2) . . . . ?
C2E C3E S1E1 O1E1 -71(3) . . . . ?
S1E2 C3E S1E1 O1E1 -36(3) . . . . ?
C4E C3E S1E1 O3E1 -17(2) . . . . ?
C2E C3E S1E1 O3E1 161(2) . . . . ?
S1E2 C3E S1E1 O3E1 -165(3) . . . . ?
C4E C3E S1E2 O3E2 -87(5) . . . . ?
C2E C3E S1E2 O3E2 124(5) . . . . ?
S1E1 C3E S1E2 O3E2 -31(4) . . . . ?
C4E C3E S1E2 O1E2 0(6) . . . . ?
C2E C3E S1E2 O1E2 -149(5) . . . . ?
S1E1 C3E S1E2 O1E2 56(5) . . . . ?
C4E C3E S1E2 O2E2 144(5) . . . . ?
C2E C3E S1E2 O2E2 -5(5) . . . . ?
S1E1 C3E S1E2 O2E2 -160(6) . . . . ?
C4F C3F S1F1 O2F1 151(2) . . . . ?
C2F C3F S1F1 O2F1 -37(3) . . . . ?
S1F2 C3F S1F1 O2F1 33(6) . . . . ?
C4F C3F S1F1 O3F1 2(3) . . . . ?
C2F C3F S1F1 O3F1 174(3) . . . . ?
S1F2 C3F S1F1 O3F1 -116(7) . . . . ?
C4F C3F S1F1 O1F1 -105(2) . . . . ?
C2F C3F S1F1 O1F1 67(3) . . . . ?
S1F2 C3F S1F1 O1F1 136(7) . . . . ?
C4F C3F S1F2 O1F2 4(4) . . . . ?
C2F C3F S1F2 O1F2 -174(3) . . . . ?
S1F1 C3F S1F2 O1F2 71(7) . . . . ?
C4F C3F S1F2 O2F2 -128(3) . . . . ?
C2F C3F S1F2 O2F2 54(4) . . . . ?
S1F1 C3F S1F2 O2F2 -62(7) . . . . ?
C4F C3F S1F2 O3F2 114(3) . . . . ?
C2F C3F S1F2 O3F2 -64(3) . . . . ?
S1F1 C3F S1F2 O3F2 -179(8) . . . . ?
C4G C3G S1G O2G -84.5(16) . . . . ?
C2G C3G S1G O2G 90.2(17) . . . . ?
C4G C3G S1G O3G 34.4(18) . . . . ?
C2G C3G S1G O3G -150.8(16) . . . . ?
C4G C3G S1G O1G 157.4(15) . . . . ?
C2G C3G S1G O1G -27.9(18) . . . . ?
C4H C3H S1H O1H -5(2) . . . . ?
C2H C3H S1H O1H 177.0(15) . . . . ?
C4H C3H S1H O3H -127.6(17) . . . . ?
C2H C3H S1H O3H 54.8(18) . . . . ?
C4H C3H S1H O2H 115.1(17) . . . . ?
C2H C3H S1H O2H -62.5(18) . . . . ?
C5X N1X C1X C2X 7(3) . . . . ?
N1X C1X C2X C3X -4(3) . . . . ?
C1X C2X C3X C4X 4(3) . . . . ?
C2X C3X C4X C11X -175(2) . . . . ?
C2X C3X C4X C5X -6(3) . . . . ?
C1X N1X C5X C10X 179.1(19) . . . . ?
C1X N1X C5X C4X -10(3) . . . . ?
C3X C4X C5X N1X 10(3) . . . . ?
C11X C4X C5X N1X 178(2) . . . . ?
C3X C4X C5X C10X -179(2) . . . . ?
C11X C4X C5X C10X -11(3) . . . . ?
C10X N2X C6X C7X 3(3) . . . . ?
N2X C6X C7X C8X -4(4) . . . . ?
C6X C7X C8X C9X 5(4) . . . . ?
C7X C8X C9X C10X -4(4) . . . . ?
C7X C8X C9X C12X 177(2) . . . . ?
C6X N2X C10X C5X -179(2) . . . . ?
C6X N2X C10X C9X -2(3) . . . . ?
N1X C5X C10X N2X -3(3) . . . . ?
C4X C5X C10X N2X -174.4(19) . . . . ?
N1X C5X C10X C9X 179(2) . . . . ?
C4X C5X C10X C9X 8(3) . . . . ?
C8X C9X C10X N2X 2(4) . . . . ?
C12X C9X C10X N2X -179(2) . . . . ?
C8X C9X C10X C5X 180(2) . . . . ?
C12X C9X C10X C5X -1(4) . . . . ?
C3X C4X C11X C12X 176(2) . . . . ?
C5X C4X C11X C12X 8(3) . . . . ?
C4X C11X C12X C9X -2(4) . . . . ?
C8X C9X C12X C11X 177(2) . . . . ?
C10X C9X C12X C11X -2(4) . . . . ?
C5Y N1Y C1Y C2Y 0.0 . . . . ?
N1Y C1Y C2Y C3Y 0.0 . . . . ?
C1Y C2Y C3Y C4Y 0.0 . . . . ?
C2Y C3Y C4Y C5Y 0.0 . . . . ?
C2Y C3Y C4Y C11Y 178(3) . . . . ?
C3Y C4Y C5Y N1Y 0.0 . . . . ?
C11Y C4Y C5Y N1Y -178(3) . . . . ?
C3Y C4Y C5Y C10Y -178.5(14) . . . . ?
C11Y C4Y C5Y C10Y 4(3) . . . . ?
C1Y N1Y C5Y C4Y 0.0 . . . . ?
C1Y N1Y C5Y C10Y 178.5(14) . . . . ?
C10Y N2Y C6Y C7Y 0.0 . . . . ?
N2Y C6Y C7Y C8Y 0.0 . . . . ?
C6Y C7Y C8Y C9Y 0.0 . . . . ?
C7Y C8Y C9Y C10Y 0.0 . . . . ?
C7Y C8Y C9Y C12Y -177(3) . . . . ?
C8Y C9Y C10Y N2Y 0.0 . . . . ?
C12Y C9Y C10Y N2Y 177(3) . . . . ?
C8Y C9Y C10Y C5Y -174(3) . . . . ?
C12Y C9Y C10Y C5Y 3(3) . . . . ?
C6Y N2Y C10Y C9Y 0.0 . . . . ?
C6Y N2Y C10Y C5Y 174(3) . . . . ?
C4Y C5Y C10Y C9Y -4.3(17) . . . . ?
N1Y C5Y C10Y C9Y 177.1(16) . . . . ?
C4Y C5Y C10Y N2Y -178.5(14) . . . . ?
N1Y C5Y C10Y N2Y 3(3) . . . . ?
C3Y C4Y C11Y C12Y -180(3) . . . . ?
C5Y C4Y C11Y C12Y -2(5) . . . . ?
C4Y C11Y C12Y C9Y 1(6) . . . . ?
C10Y C9Y C12Y C11Y -1(5) . . . . ?
C8Y C9Y C12Y C11Y 176(3) . . . . ?
C1O N1O C5O C10O -176.1(12) . . . . ?
C1O N1O C5O C4O 0.0 . . . . ?
C10O C5O C4O C3O 176.1(12) . . . . ?
N1O C5O C4O C3O 0.0 . . . . ?
C10O C5O C4O C11O -1(2) . . . . ?
N1O C5O C4O C11O -178(2) . . . . ?
C5O C4O C3O C2O 0.0 . . . . ?
C11O C4O C3O C2O 178(2) . . . . ?
C4O C3O C2O C1O 0.0 . . . . ?
C3O C2O C1O N1O 0.0 . . . . ?
C5O N1O C1O C2O 0.0 . . . . ?
C10O N2O C6O C7O 0.0 . . . . ?
N2O C6O C7O C8O 0.0 . . . . ?
C6O C7O C8O C9O 0.0 . . . . ?
C7O C8O C9O C10O 0.0 . . . . ?
C7O C8O C9O C12O 177(3) . . . . ?
N1O C5O C10O C9O 177.0(11) . . . . ?
C4O C5O C10O C9O 0.9(14) . . . . ?
N1O C5O C10O N2O -8(2) . . . . ?
C4O C5O C10O N2O 176.1(12) . . . . ?
C8O C9O C10O C5O 175(2) . . . . ?
C12O C9O C10O C5O -2(2) . . . . ?
C8O C9O C10O N2O 0.0 . . . . ?
C12O C9O C10O N2O -177(3) . . . . ?
C6O N2O C10O C5O -175(2) . . . . ?
C6O N2O C10O C9O 0.0 . . . . ?
C5O C4O C11O C12O 3(4) . . . . ?
C3O C4O C11O C12O -174(3) . . . . ?
C8O C9O C12O C11O -174(3) . . . . ?
C10O C9O C12O C11O 4(5) . . . . ?
C4O C11O C12O C9O -4(5) . . . . ?
C5Z N1Z C1Z C2Z 0.0 . . . . ?
N1Z C1Z C2Z C3Z 0.0 . . . . ?
C1Z C2Z C3Z C4Z 0.0 . . . . ?
C2Z C3Z C4Z C5Z 0.0 . . . . ?
C2Z C3Z C4Z C11Z -179.5(17) . . . . ?
C3Z C4Z C5Z N1Z 0.0 . . . . ?
C11Z C4Z C5Z N1Z 179.5(17) . . . . ?
C3Z C4Z C5Z C10Z -179.3(8) . . . . ?
C11Z C4Z C5Z C10Z 0.2(15) . . . . ?
C1Z N1Z C5Z C4Z 0.0 . . . . ?
C1Z N1Z C5Z C10Z 179.3(8) . . . . ?
C10Z N2Z C6Z C7Z 0.0 . . . . ?
N2Z C6Z C7Z C8Z 0.0 . . . . ?
C6Z C7Z C8Z C9Z 0.0 . . . . ?
C7Z C8Z C9Z C12Z -176.8(19) . . . . ?
C7Z C8Z C9Z C10Z 0.0 . . . . ?
C12Z C9Z C10Z N2Z 176.8(19) . . . . ?
C8Z C9Z C10Z N2Z 0.0 . . . . ?
C12Z C9Z C10Z C5Z -6.9(16) . . . . ?
C8Z C9Z C10Z C5Z 176.3(13) . . . . ?
C6Z N2Z C10Z C9Z 0.0 . . . . ?
C6Z N2Z C10Z C5Z -176.3(13) . . . . ?
C4Z C5Z C10Z C9Z 4.4(8) . . . . ?
N1Z C5Z C10Z C9Z -174.8(9) . . . . ?
C4Z C5Z C10Z N2Z -179.3(8) . . . . ?
N1Z C5Z C10Z N2Z 1.4(15) . . . . ?
C3Z C4Z C11Z C12Z 177.1(18) . . . . ?
C5Z C4Z C11Z C12Z -2(3) . . . . ?
C4Z C11Z C12Z C9Z 0(4) . . . . ?
C10Z C9Z C12Z C11Z 5(3) . . . . ?
C8Z C9Z C12Z C11Z -178.4(19) . . . . ?
C5V N1V C1V C2V 0.0 . . . . ?
N1V C1V C2V C3V 0.0 . . . . ?
C1V C2V C3V C4V 0.0 . . . . ?
C2V C3V C4V C5V 0.0 . . . . ?
C2V C3V C4V C11V -176(5) . . . . ?
C3V C4V C5V N1V 0.0 . . . . ?
C11V C4V C5V N1V 176(5) . . . . ?
C3V C4V C5V C10V 179.3(15) . . . . ?
C11V C4V C5V C10V -4(4) . . . . ?
C1V N1V C5V C4V 0.0 . . . . ?
C1V N1V C5V C10V -179.3(15) . . . . ?
C10V N2V C6V C7V 0.0 . . . . ?
N2V C6V C7V C8V 0.0 . . . . ?
C6V C7V C8V C9V 0.0 . . . . ?
C7V C8V C9V C10V 0.0 . . . . ?
C7V C8V C9V C12V -176(3) . . . . ?
C8V C9V C10V N2V 0.0 . . . . ?
C12V C9V C10V N2V 176(3) . . . . ?
C8V C9V C10V C5V 167(2) . . . . ?
C12V C9V C10V C5V -17(3) . . . . ?
C6V N2V C10V C9V 0.0 . . . . ?
C6V N2V C10V C5V -167(2) . . . . ?
C4V C5V C10V C9V 11.8(15) . . . . ?
N1V C5V C10V C9V -168.9(18) . . . . ?
C4V C5V C10V N2V 179.3(14) . . . . ?
N1V C5V C10V N2V -1(3) . . . . ?
C3V C4V C11V C12V 179(4) . . . . ?
C5V C4V C11V C12V 2(8) . . . . ?
C4V C11V C12V C9V -7(9) . . . . ?
C10V C9V C12V C11V 15(6) . . . . ?
C8V C9V C12V C11V -170(4) . . . . ?
C5M N1M C1M C2M 0.0 . . . . ?
N1M C1M C2M C3M 0.0 . . . . ?
C1M C2M C3M C4M 0.0 . . . . ?
C2M C3M C4M C5M 0.0 . . . . ?
C2M C3M C4M C11M 172(5) . . . . ?
C3M C4M C5M C10M 176.0(17) . . . . ?
C11M C4M C5M C10M 4(5) . . . . ?
C3M C4M C5M N1M 0.0 . . . . ?
C11M C4M C5M N1M -172(5) . . . . ?
C1M N1M C5M C10M -176.0(16) . . . . ?
C1M N1M C5M C4M 0.0 . . . . ?
C10M N2M C6M C7M 0.0 . . . . ?
N2M C6M C7M C8M 0.0 . . . . ?
C6M C7M C8M C9M 0.0 . . . . ?
C7M C8M C9M C10M 0.0 . . . . ?
C7M C8M C9M C12M 171(4) . . . . ?
C4M C5M C10M C9M -3.9(16) . . . . ?
N1M C5M C10M C9M 172(2) . . . . ?
C4M C5M C10M N2M 176.0(17) . . . . ?
N1M C5M C10M N2M -8(3) . . . . ?
C8M C9M C10M C5M 180(3) . . . . ?
C12M C9M C10M C5M 9(3) . . . . ?
C8M C9M C10M N2M 0.0 . . . . ?
C12M C9M C10M N2M -171(4) . . . . ?
C6M N2M C10M C5M -180(3) . . . . ?
C6M N2M C10M C9M 0.0 . . . . ?
C3M C4M C11M C12M 180(5) . . . . ?
C5M C4M C11M C12M -8(9) . . . . ?
C4M C11M C12M C9M 13(9) . . . . ?
C10M C9M C12M C11M -13(6) . . . . ?
C8M C9M C12M C11M 176(5) . . . . ?
C5W N1W C1W C2W 0.0 . . . . ?
N1W C1W C2W C3W 0.0 . . . . ?
C1W C2W C3W C4W 0.0 . . . . ?
C2W C3W C4W C5W 0.0 . . . . ?
C2W C3W C4W C11W 180.00(19) . . . . ?
C3W C4W C5W N1W 0.0 . . . . ?
C11W C4W C5W N1W 180.00(15) . . . . ?
C3W C4W C5W C10W -179.99(8) . . . . ?
C11W C4W C5W C10W 0.00(15) . . . . ?
C1W N1W C5W C4W 0.0 . . . . ?
C1W N1W C5W C10W 180.00(6) . . . . ?
C10W N2W C6W C7W 0.0 . . . . ?
N2W C6W C7W C8W 0.0 . . . . ?
C6W C7W C8W C9W 0.0 . . . . ?
C7W C8W C9W C10W 0.0 . . . . ?
C7W C8W C9W C12W -179.98(17) . . . . ?
C8W C9W C10W N2W 0.0 . . . . ?
C12W C9W C10W N2W 180.0(2) . . . . ?
C8W C9W C10W C5W -179.99(12) . . . . ?
C12W C9W C10W C5W -0.02(18) . . . . ?
C6W N2W C10W C9W 0.0 . . . . ?
C6W N2W C10W C5W 179.99(16) . . . . ?
C4W C5W C10W C9W 0.00(7) . . . . ?
N1W C5W C10W C9W 180.00(5) . . . . ?
C4W C5W C10W N2W 180.00(9) . . . . ?
N1W C5W C10W N2W 0.01(16) . . . . ?
C5W C4W C11W C12W 0.0(3) . . . . ?
C3W C4W C11W C12W -180.0(2) . . . . ?
C10W C9W C12W C11W 0.0(3) . . . . ?
C8W C9W C12W C11W -179.99(17) . . . . ?
C4W C11W C12W C9W 0.0(4) . . . . ?
C5T N1T C1T C2T 0.0 . . . . ?
N1T C1T C2T C3T 0.0 . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C11T -175(4) . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C11T C4T C5T C10T -7(3) . . . . ?
C3T C4T C5T C10T 177.7(15) . . . . ?
C11T C4T C5T N1T 175(4) . . . . ?
C3T C4T C5T N1T 0.0 . . . . ?
C1T N1T C5T C10T -177.6(15) . . . . ?
C1T N1T C5T C4T 0.0 . . . . ?
C10T N2T C6T C7T 0.0 . . . . ?
N2T C6T C7T C8T 0.0 . . . . ?
C6T C7T C8T C9T 0.0 . . . . ?
C7T C8T C9T C10T 0.0 . . . . ?
C7T C8T C9T C12T 179(3) . . . . ?
C4T C5T C10T C9T 2.0(15) . . . . ?
N1T C5T C10T C9T 179.6(17) . . . . ?
C4T C5T C10T N2T 177.7(15) . . . . ?
N1T C5T C10T N2T -5(3) . . . . ?
C8T C9T C10T C5T 176(3) . . . . ?
C12T C9T C10T C5T -4(3) . . . . ?
C8T C9T C10T N2T 0.0 . . . . ?
C12T C9T C10T N2T -179(3) . . . . ?
C6T N2T C10T C5T -176(2) . . . . ?
C6T N2T C10T C9T 0.0 . . . . ?
C3T C4T C11T C12T -171(3) . . . . ?
C5T C4T C11T C12T 14(6) . . . . ?
C4T C11T C12T C9T -16(7) . . . . ?
C10T C9T C12T C11T 11(5) . . . . ?
C8T C9T C12T C11T -169(4) . . . . ?
C5L N1L C1L C2L 0.0 . . . . ?
N1L C1L C2L C3L 0.0 . . . . ?
C1L C2L C3L C4L 0.0 . . . . ?
C2L C3L C4L C5L 0.0 . . . . ?
C2L C3L C4L C11L -171(4) . . . . ?
C3L C4L C5L C10L -175.1(18) . . . . ?
C11L C4L C5L C10L -4(4) . . . . ?
C3L C4L C5L N1L 0.0 . . . . ?
C11L C4L C5L N1L 171(4) . . . . ?
C1L N1L C5L C10L 175.1(18) . . . . ?
C1L N1L C5L C4L 0.0 . . . . ?
C10L N2L C6L C7L 0.0 . . . . ?
N2L C6L C7L C8L 0.0 . . . . ?
C6L C7L C8L C9L 0.0 . . . . ?
C7L C8L C9L C10L 0.0 . . . . ?
C7L C8L C9L C12L -168(5) . . . . ?
C4L C5L C10L C9L 9(2) . . . . ?
N1L C5L C10L C9L -166.2(19) . . . . ?
C4L C5L C10L N2L -175.1(19) . . . . ?
N1L C5L C10L N2L 10(4) . . . . ?
C8L C9L C10L C5L 176(3) . . . . ?
C12L C9L C10L C5L -15(4) . . . . ?
C8L C9L C10L N2L 0.0 . . . . ?
C12L C9L C10L N2L 168(5) . . . . ?
C6L N2L C10L C5L -176(3) . . . . ?
C6L N2L C10L C9L 0.0 . . . . ?
C3L C4L C11L C12L 177(5) . . . . ?
C5L C4L C11L C12L 5(8) . . . . ?
C4L C11L C12L C9L -12(9) . . . . ?
C10L C9L C12L C11L 17(7) . . . . ?
C8L C9L C12L C11L -175(5) . . . . ?
C5J N1J C1J C2J 0.0 . . . . ?
N1J C1J C2J C3J 0.0 . . . . ?
C1J C2J C3J C4J 0.0 . . . . ?
C2J C3J C4J C5J 0.0 . . . . ?
C2J C3J C4J C11J -180(2) . . . . ?
C3J C4J C5J C10J 178.0(13) . . . . ?
C11J C4J C5J C10J -2(2) . . . . ?
C3J C4J C5J N1J 0.0 . . . . ?
C11J C4J C5J N1J 180(2) . . . . ?
C1J N1J C5J C10J -178.0(13) . . . . ?
C1J N1J C5J C4J 0.0 . . . . ?
C10J N2J C6J C7J 0.0 . . . . ?
N2J C6J C7J C8J 0.0 . . . . ?
C6J C7J C8J C9J 0.0 . . . . ?
C7J C8J C9J C10J 0.0 . . . . ?
C7J C8J C9J C12J 176(4) . . . . ?
C4J C5J C10J C9J -2.5(12) . . . . ?
N1J C5J C10J C9J 175.5(9) . . . . ?
C4J C5J C10J N2J 178.0(13) . . . . ?
N1J C5J C10J N2J -4(3) . . . . ?
C8J C9J C10J C5J -180(2) . . . . ?
C12J C9J C10J C5J 4(3) . . . . ?
C8J C9J C10J N2J 0.0 . . . . ?
C12J C9J C10J N2J -176(4) . . . . ?
C6J N2J C10J C5J 180(2) . . . . ?
C6J N2J C10J C9J 0.0 . . . . ?
C5J C4J C11J C12J 5(4) . . . . ?
C3J C4J C11J C12J -175(3) . . . . ?
C4J C11J C12J C9J -3(6) . . . . ?
C8J C9J C12J C11J -178(3) . . . . ?
C10J C9J C12J C11J -1(6) . . . . ?
C5R N1R C1R C2R 0.0 . . . . ?
N1R C1R C2R C3R 0.0 . . . . ?
C1R C2R C3R C4R 0.0 . . . . ?
C2R C3R C4R C5R 0.0 . . . . ?
C2R C3R C4R C11R -175(4) . . . . ?
C3R C4R C5R N1R 0.0 . . . . ?
C11R C4R C5R N1R 175(4) . . . . ?
C3R C4R C5R C10R -178.4(10) . . . . ?
C11R C4R C5R C10R -3(3) . . . . ?
C1R N1R C5R C4R 0.0 . . . . ?
C1R N1R C5R C10R 178.4(10) . . . . ?
C10R N2R C6R C7R 0.0 . . . . ?
N2R C6R C7R C8R 0.0 . . . . ?
C6R C7R C8R C9R 0.0 . . . . ?
C7R C8R C9R C10R 0.0 . . . . ?
C7R C8R C9R C12R -179(4) . . . . ?
C8R C9R C10R N2R 0.0 . . . . ?
C12R C9R C10R N2R 179(4) . . . . ?
C8R C9R C10R C5R 174.3(18) . . . . ?
C12R C9R C10R C5R -7(3) . . . . ?
C6R N2R C10R C9R 0.0 . . . . ?
C6R N2R C10R C5R -174.3(18) . . . . ?
C4R C5R C10R C9R 7.3(18) . . . . ?
N1R C5R C10R C9R -171(2) . . . . ?
C4R C5R C10R N2R -178.4(10) . . . . ?
N1R C5R C10R N2R 3(2) . . . . ?
C5R C4R C11R C12R -2(5) . . . . ?
C3R C4R C11R C12R 173(3) . . . . ?
C4R C11R C12R C9R 3(6) . . . . ?
C8R C9R C12R C11R -179(3) . . . . ?
C10R C9R C12R C11R 2(6) . . . . ?
C5K N1K C1K C2K 0.0 . . . . ?
N1K C1K C2K C3K 0.0 . . . . ?
C1K C2K C3K C4K 0.0 . . . . ?
C2K C3K C4K C5K 0.0 . . . . ?
C2K C3K C4K C11K 170(4) . . . . ?
C3K C4K C5K N1K 0.0 . . . . ?
C11K C4K C5K N1K -171(4) . . . . ?
C3K C4K C5K C10K 173.0(16) . . . . ?
C11K C4K C5K C10K 2(3) . . . . ?
C1K N1K C5K C4K 0.0 . . . . ?
C1K N1K C5K C10K -173.1(16) . . . . ?
C10K N2K C6K C7K 0.0 . . . . ?
N2K C6K C7K C8K 0.0 . . . . ?
C6K C7K C8K C9K 0.0 . . . . ?
C7K C8K C9K C10K 0.0 . . . . ?
C7K C8K C9K C12K 178(2) . . . . ?
C8K C9K C10K N2K 0.0 . . . . ?
C12K C9K C10K N2K -178(2) . . . . ?
C8K C9K C10K C5K 170(3) . . . . ?
C12K C9K C10K C5K -8(3) . . . . ?
C6K N2K C10K C9K 0.0 . . . . ?
C6K N2K C10K C5K -170(3) . . . . ?
C4K C5K C10K C9K 3.0(16) . . . . ?
N1K C5K C10K C9K 176.0(18) . . . . ?
C4K C5K C10K N2K 172.9(16) . . . . ?
N1K C5K C10K N2K -14(3) . . . . ?
C3K C4K C11K C12K -173(4) . . . . ?
C5K C4K C11K C12K -2(8) . . . . ?
C10K C9K C12K C11K 8(6) . . . . ?
C8K C9K C12K C11K -170(5) . . . . ?
C4K C11K C12K C9K -3(9) . . . . ?
C5Q N1Q C1Q C2Q 0.0 . . . . ?
N1Q C1Q C2Q C3Q 0.0 . . . . ?
C1Q C2Q C3Q C4Q 0.0 . . . . ?
C2Q C3Q C4Q C5Q 0.0 . . . . ?
C2Q C3Q C4Q C11Q 179.6(12) . . . . ?
C3Q C4Q C5Q C10Q 180.0(3) . . . . ?
C11Q C4Q C5Q C10Q 0.4(13) . . . . ?
C3Q C4Q C5Q N1Q 0.0 . . . . ?
C11Q C4Q C5Q N1Q -179.6(12) . . . . ?
C1Q N1Q C5Q C4Q 0.0 . . . . ?
C1Q N1Q C5Q C10Q -180.0(3) . . . . ?
C10Q N2Q C6Q C7Q 0.0 . . . . ?
N2Q C6Q C7Q C8Q 0.0 . . . . ?
C6Q C7Q C8Q C9Q 0.0 . . . . ?
C7Q C8Q C9Q C12Q 179.5(13) . . . . ?
C7Q C8Q C9Q C10Q 0.0 . . . . ?
C12Q C9Q C10Q C5Q 1.7(14) . . . . ?
C8Q C9Q C10Q C5Q -178.8(9) . . . . ?
C12Q C9Q C10Q N2Q -179.5(13) . . . . ?
C8Q C9Q C10Q N2Q 0.0 . . . . ?
C4Q C5Q C10Q C9Q -1.2(7) . . . . ?
N1Q C5Q C10Q C9Q 178.7(6) . . . . ?
C4Q C5Q C10Q N2Q 180.0(3) . . . . ?
N1Q C5Q C10Q N2Q 0.0(7) . . . . ?
C6Q N2Q C10Q C9Q 0.0 . . . . ?
C6Q N2Q C10Q C5Q 178.8(9) . . . . ?
C3Q C4Q C11Q C12Q -179.7(17) . . . . ?
C5Q C4Q C11Q C12Q 0(3) . . . . ?
C8Q C9Q C12Q C11Q 179.1(19) . . . . ?
C10Q C9Q C12Q C11Q -1(3) . . . . ?
C4Q C11Q C12Q C9Q 1(3) . . . . ?

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
O4A H4A1 O1A1 0.84 2.39 2.82(3) 112.6 2_676
O4B H4B1 O4C 0.84 2.02 2.857(17) 173.5 .
O4C H4C1 O1W 0.84 1.90 2.612(13) 141.6 .
O4D H4D1 O4E 0.84 2.65 2.89(2) 98.6 .
O4D H4D1 O1W 0.84 2.55 3.226(14) 138.3 .
O4E H4E1 O1W 0.84 2.33 3.109(12) 153.3 .
O4F H4F1 O2H 0.84 1.94 2.706(17) 152.0 .
O4G H4G1 O2G 0.84 1.91 2.736(18) 167.1 2_766
O4H H4H1 O1B1 0.84 1.84 2.59(3) 149.0 2_676
O4H H4H1 O1B2 0.84 2.02 2.61(5) 126.5 2_676
N2X H2X1 O5W 0.88 1.84 2.690(18) 163.0 .
N2Y H2Y1 O22W 0.88 1.85 2.71(3) 163.4 .
N2O H2O1 O32W 0.88 1.95 2.80(4) 163.1 .
N1Z H1ZN O3B1 0.88 2.20 3.01(4) 151.3 1_545
N2V H2V1 O18W 0.88 1.79 2.51(5) 137.4 .
N2M H2M1 O18W 0.88 2.09 2.91(5) 155.7 .
N2W H2W1 O2C1 0.88 2.38 3.10(3) 139.8 1_545

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        18.84
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.135

# start Validation Reply Form
_vrf_REFNR01_sc8_phen            
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_RFACG01_sc8_phen            
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_RFACR01_sc8_phen            
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_THETM01_sc8_phen            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_PLAT082_sc8_phen            
;
PROBLEM: High R1 Value .................................. 0.22 Report
RESPONSE:This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_PLAT084_sc8_phen            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.52 Report
RESPONSE:This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_PLAT088_sc8_phen            
;
PROBLEM: Poor Data / Parameter Ratio .................... 5.17 Note
RESPONSE: This is due the poorly diffracting crystals and the presence of the disorder
;
_vrf_PLAT215_sc8_phen            
;
PROBLEM: Disordered C6Q has ADP max/min Ratio ..... 11.5
RESPONSE: ...
;
_vrf_PLAT234_sc8_phen            
;
PROBLEM: Large Hirshfeld Difference S1F2 -- C3F .. 0.42 Ang.
RESPONSE: ...
;
_vrf_PLAT250_sc8_phen            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 24.5 Note
RESPONSE: ...
;
_vrf_PLAT601_sc8_phen            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 608 Ang3
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# 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_phen_sc8_
_database_code_depnum_ccdc_archive 'CCDC 1437841'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H38 O32 S8 10-, 10(C12 H9 N2 +), 2C2 H6 O, 21H2 O'
_chemical_formula_sum            'C180 H182 N20 O55 S8'
_chemical_formula_weight         3761.94

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   34.8241(9)
_cell_length_b                   11.9401(2)
_cell_length_c                   41.747(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.010(3)
_cell_angle_gamma                90.00
_cell_volume                     17189.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16084
_cell_measurement_theta_min      4.3739
_cell_measurement_theta_max      71.8909

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7880.0
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56227
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         4.55
_diffrn_reflns_theta_max         72.04
_reflns_number_total             16917
_reflns_number_gt                14084
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1059P)²+393.8499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16682
_refine_ls_number_parameters     1416
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1372
_refine_ls_wR_factor_ref         0.3747
_refine_ls_wR_factor_gt          0.3708
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1158(2) 0.9150(7) 0.43496(18) 0.0306(16) Uani 1 1 d . . .
C1B C 0.1816(2) 0.8474(6) 0.53488(18) 0.0275(15) Uani 1 1 d . . .
C1C C 0.2309(2) 0.6851(6) 0.63664(18) 0.0320(16) Uani 1 1 d . . .
C1D C 0.3596(2) 0.7451(7) 0.65991(19) 0.0346(17) Uani 1 1 d . . .
C2A C 0.1097(2) 1.0313(7) 0.43558(18) 0.0308(16) Uani 1 1 d . A .
H2A H 0.0893 1.0645 0.4212 0.037 Uiso 1 1 calc R . .
C2B C 0.1464(2) 0.8893(6) 0.54208(18) 0.0294(16) Uani 1 1 d . . .
H2B H 0.1320 0.9397 0.5274 0.035 Uiso 1 1 calc R . .
C2C C 0.2164(2) 0.6708(6) 0.66572(18) 0.0300(16) Uani 1 1 d . . .
H2C H 0.1919 0.6356 0.6659 0.036 Uiso 1 1 calc R . .
C2D C 0.3783(2) 0.6758(7) 0.68400(19) 0.0334(17) Uani 1 1 d . C .
H2D H 0.3716 0.6801 0.7053 0.040 Uiso 1 1 calc R . .
C3A C 0.1339(2) 1.0978(7) 0.45757(18) 0.0319(16) Uani 1 1 d . . .
C3B C 0.1321(2) 0.8589(7) 0.57020(19) 0.0332(17) Uani 1 1 d . B .
C3C C 0.2375(2) 0.7080(6) 0.69455(17) 0.0283(15) Uani 1 1 d . . .
C3D C 0.4065(2) 0.6005(7) 0.67744(19) 0.0354(17) Uani 1 1 d . . .
C4A C 0.1627(2) 1.0476(7) 0.47943(18) 0.0328(17) Uani 1 1 d . A .
H4A H 0.1786 1.0933 0.4945 0.039 Uiso 1 1 calc R . .
C4B C 0.1520(2) 0.7802(6) 0.59095(18) 0.0310(16) Uani 1 1 d . . .
H4B H 0.1417 0.7572 0.6098 0.037 Uiso 1 1 calc R . .
C4C C 0.2733(2) 0.7572(6) 0.69438(18) 0.0317(16) Uani 1 1 d . . .
H4C H 0.2877 0.7811 0.7142 0.038 Uiso 1 1 calc R . .
C4D C 0.4175(2) 0.5973(7) 0.64643(19) 0.0337(17) Uani 1 1 d . C .
H4D H 0.4376 0.5482 0.6422 0.040 Uiso 1 1 calc R . .
C5A C 0.1687(2) 0.9341(7) 0.47969(17) 0.0288(15) Uani 1 1 d . . .
C5B C 0.1874(2) 0.7346(7) 0.58414(17) 0.0327(17) Uani 1 1 d . . .
C5C C 0.2888(2) 0.7723(6) 0.66575(18) 0.0304(16) Uani 1 1 d . . .
C5D C 0.3994(2) 0.6647(7) 0.62198(19) 0.0323(17) Uani 1 1 d . . .
C6A C 0.1456(2) 0.8682(6) 0.45656(18) 0.0298(16) Uani 1 1 d . A .
C6B C 0.2024(2) 0.7736(6) 0.55678(18) 0.0285(15) Uani 1 1 d . . .
C6C C 0.2673(2) 0.7337(6) 0.63664(18) 0.0279(15) Uani 1 1 d . . .
C6D C 0.3695(2) 0.7373(6) 0.62828(18) 0.0299(16) Uani 1 1 d . C .
C7A C 0.1987(2) 0.8822(6) 0.50474(18) 0.0288(15) Uani 1 1 d . A .
H7A1 H 0.2199 0.9367 0.5109 0.035 Uiso 1 1 calc R . .
H7A2 H 0.2100 0.8157 0.4954 0.035 Uiso 1 1 calc R . .
C7B C 0.2073(2) 0.6430(7) 0.60551(17) 0.0308(16) Uani 1 1 d . . .
H7B1 H 0.2247 0.6006 0.5930 0.037 Uiso 1 1 calc R . .
H7B2 H 0.1873 0.5903 0.6112 0.037 Uiso 1 1 calc R . .
C7C C 0.3290(2) 0.8258(6) 0.66672(19) 0.0314(16) Uani 1 1 d . . .
H7C1 H 0.3273 0.8871 0.6506 0.038 Uiso 1 1 calc R . .
H7C2 H 0.3367 0.8593 0.6884 0.038 Uiso 1 1 calc R . .
C7D C 0.4110(2) 0.6583(7) 0.58831(19) 0.0327(17) Uani 1 1 d . . .
H7D1 H 0.4377 0.6285 0.5899 0.039 Uiso 1 1 calc R . .
H7D2 H 0.4111 0.7350 0.5793 0.039 Uiso 1 1 calc R . .
O4A O 0.15261(16) 0.7563(4) 0.45680(13) 0.0328(12) Uani 1 1 d . . .
H4A1 H 0.1483 0.7314 0.4378 0.049 Uiso 1 1 calc R A .
O4B O 0.23722(15) 0.7371(5) 0.54950(13) 0.0363(13) Uani 1 1 d . . .
H4B1 H 0.2526 0.7279 0.5667 0.054 Uiso 1 1 calc R . .
O4C O 0.28082(16) 0.7465(5) 0.60781(12) 0.0335(12) Uani 1 1 d . . .
H4C1 H 0.3035 0.7717 0.6110 0.050 Uiso 1 1 calc R . .
O4D O 0.34919(15) 0.7964(4) 0.60451(13) 0.0322(12) Uani 1 1 d . . .
S1A1 S 0.13022(16) 1.2454(4) 0.45981(12) 0.0271(15) Uani 0.74(3) 1 d P A 1
O1A1 O 0.1131(6) 1.2631(19) 0.4884(4) 0.066(7) Uani 0.74(3) 1 d P A 1
O2A1 O 0.1699(4) 1.2875(7) 0.4620(3) 0.039(3) Uani 0.74(3) 1 d P A 1
O3A1 O 0.1058(3) 1.2812(9) 0.4307(2) 0.036(3) Uani 0.74(3) 1 d P A 1
S1A2 S 0.1176(14) 1.240(2) 0.4578(5) 0.093(9) Uani 0.26(3) 1 d PD A 2
O1A2 O 0.1127(7) 1.272(3) 0.4903(5) 0.003(6) Uiso 0.26(3) 1 d PD A 2
O2A2 O 0.1528(18) 1.300(3) 0.4514(11) 0.071(12) Uani 0.26(3) 1 d PDU A 2
O3A2 O 0.084(2) 1.259(5) 0.4346(11) 0.14(3) Uani 0.26(3) 1 d PD A 2
S1B S 0.08910(6) 0.92463(18) 0.57907(5) 0.0379(5) Uani 1 1 d D . .
O1B1 O 0.06759(17) 0.8441(5) 0.59492(16) 0.0353(17) Uani 0.896(12) 1 d P B 1
O2B1 O 0.1015(2) 1.0198(5) 0.5990(2) 0.046(2) Uani 0.896(12) 1 d PD B 1
O3B1 O 0.0685(2) 0.9605(7) 0.54796(17) 0.050(2) Uani 0.896(12) 1 d P B 1
O1B2 O 0.098(2) 1.039(2) 0.573(2) 0.06(2) Uani 0.104(12) 1 d PDU B 2
O2B2 O 0.100(4) 0.881(11) 0.6112(14) 0.14(5) Uiso 0.104(12) 1 d PD B 2
O3B2 O 0.0582(15) 0.849(5) 0.5674(17) 0.06(2) Uani 0.104(12) 1 d PDU B 2
S1C S 0.21687(5) 0.70054(16) 0.73089(4) 0.0307(4) Uani 1 1 d D . .
O1C O 0.23961(15) 0.7759(5) 0.75326(13) 0.0369(13) Uani 1 1 d D . .
O2C O 0.17690(15) 0.7388(5) 0.72262(13) 0.0366(13) Uani 1 1 d D . .
O3C O 0.21899(18) 0.5848(5) 0.74186(14) 0.0417(14) Uani 1 1 d D . .
S1D1 S 0.42914(12) 0.5064(4) 0.70739(12) 0.0330(11) Uani 0.782(14) 1 d P C 1
O1D1 O 0.4518(2) 0.5699(7) 0.73222(18) 0.042(2) Uani 0.782(14) 1 d P C 1
O2D1 O 0.3976(5) 0.4525(14) 0.7190(5) 0.090(6) Uani 0.782(14) 1 d P C 1
O3D1 O 0.4528(2) 0.4272(7) 0.69118(19) 0.044(2) Uani 0.782(14) 1 d P C 1
S1D2 S 0.4232(9) 0.529(2) 0.7132(7) 0.111(14) Uani 0.218(14) 1 d PD C 2
O3D2 O 0.4241(10) 0.602(2) 0.7405(7) 0.059(11) Uani 0.218(14) 1 d PD C 2
O1D2 O 0.3979(8) 0.434(2) 0.7190(6) 0.007(5) Uiso 0.218(14) 1 d PD C 2
O2D2 O 0.4620(10) 0.504(4) 0.7068(10) 0.090(15) Uani 0.218(14) 1 d PDU C 2
C1X C 0.1424(3) 0.7229(7) 0.8075(2) 0.0412(19) Uani 1 1 d . . .
H1X H 0.1287 0.7476 0.7875 0.049 Uiso 1 1 calc R . .
C2X C 0.1278(3) 0.7515(8) 0.8359(2) 0.046(2) Uani 1 1 d . . .
H2X H 0.1050 0.7962 0.8349 0.055 Uiso 1 1 calc R . .
C3X C 0.1458(2) 0.7159(7) 0.8647(2) 0.040(2) Uani 1 1 d . . .
H3X H 0.1358 0.7343 0.8841 0.048 Uiso 1 1 calc R . .
C4X C 0.1801(3) 0.6503(7) 0.8658(2) 0.0372(18) Uani 1 1 d . . .
C5X C 0.1925(2) 0.6305(6) 0.83566(19) 0.0301(16) Uani 1 1 d . . .
C6X C 0.2744(3) 0.4942(7) 0.8053(2) 0.0407(19) Uani 1 1 d . . .
H6X H 0.2825 0.4820 0.7848 0.049 Uiso 1 1 calc R . .
C7X C 0.2971(2) 0.4559(7) 0.8332(2) 0.0399(19) Uani 1 1 d . . .
H7X H 0.3211 0.4193 0.8320 0.048 Uiso 1 1 calc R . .
C8X C 0.2843(3) 0.4722(7) 0.8627(2) 0.041(2) Uani 1 1 d . . .
H8X H 0.2994 0.4454 0.8819 0.050 Uiso 1 1 calc R . .
C9X C 0.2488(2) 0.5283(7) 0.8646(2) 0.0356(18) Uani 1 1 d . . .
C10X C 0.2283(3) 0.5679(7) 0.83590(19) 0.0348(18) Uani 1 1 d . . .
C11X C 0.2016(3) 0.6077(8) 0.8950(2) 0.044(2) Uani 1 1 d . . .
H11X H 0.1925 0.6214 0.9150 0.053 Uiso 1 1 calc R . .
C12X C 0.2349(3) 0.5481(8) 0.8948(2) 0.041(2) Uani 1 1 d . . .
H12X H 0.2487 0.5201 0.9144 0.049 Uiso 1 1 calc R . .
N1X N 0.1743(2) 0.6633(6) 0.80680(16) 0.0378(16) Uani 1 1 d . . .
N2X N 0.24172(19) 0.5472(5) 0.80728(16) 0.0330(14) Uani 1 1 d . . .
H2X1 H 0.2278 0.5705 0.7893 0.040 Uiso 1 1 calc R . .
N1Y N 0.0021(3) 0.5889(8) 0.7109(3) 0.039(2) Uani 0.794(13) 1 d PU D 1
N2Y N 0.0798(3) 0.5585(8) 0.7276(4) 0.0333(19) Uani 0.794(13) 1 d PU D 1
H2YN H 0.0694 0.6258 0.7268 0.040 Uiso 0.794(13) 1 calc PR D 1
C1Y C -0.0357(4) 0.6011(11) 0.7026(3) 0.045(2) Uani 0.794(13) 1 d PU D 1
H1Y H -0.0460 0.6750 0.7015 0.054 Uiso 0.794(13) 1 calc PR D 1
C2Y C -0.0617(3) 0.5117(12) 0.6952(3) 0.047(3) Uani 0.794(13) 1 d PU D 1
H2Y H -0.0886 0.5254 0.6896 0.056 Uiso 0.794(13) 1 calc PR D 1
C3Y C -0.0474(3) 0.4029(11) 0.6962(3) 0.043(2) Uani 0.794(13) 1 d PU D 1
H3Y H -0.0642 0.3411 0.6908 0.052 Uiso 0.794(13) 1 calc PR D 1
C4Y C -0.0073(3) 0.3865(10) 0.7056(3) 0.035(2) Uani 0.794(13) 1 d PU D 1
C5Y C 0.0155(3) 0.4833(9) 0.7123(3) 0.0323(19) Uani 0.794(13) 1 d PU D 1
C6Y C 0.1179(3) 0.5484(11) 0.7351(5) 0.038(2) Uani 0.794(13) 1 d PU D 1
H6Y H 0.1333 0.6139 0.7390 0.045 Uiso 0.794(13) 1 calc PR D 1
C7Y C 0.1359(3) 0.4446(11) 0.7373(4) 0.039(2) Uani 0.794(13) 1 d PU D 1
H7Y H 0.1632 0.4381 0.7428 0.047 Uiso 0.794(13) 1 calc PR D 1
C8Y C 0.1132(4) 0.3528(11) 0.7313(3) 0.041(2) Uani 0.794(13) 1 d PU D 1
H8Y H 0.1251 0.2810 0.7330 0.049 Uiso 0.794(13) 1 calc PR D 1
C9Y C 0.0730(3) 0.3592(10) 0.7228(3) 0.035(2) Uani 0.794(13) 1 d PU D 1
C10Y C 0.0560(3) 0.4671(9) 0.7209(3) 0.0330(19) Uani 0.794(13) 1 d PU D 1
C11Y C 0.0099(3) 0.2780(9) 0.7075(3) 0.041(2) Uani 0.794(13) 1 d PU D 1
H11Y H -0.0060 0.2139 0.7025 0.050 Uiso 0.794(13) 1 calc PR D 1
C12Y C 0.0485(3) 0.2647(9) 0.7162(3) 0.040(2) Uani 0.794(13) 1 d PU D 1
H12Y H 0.0592 0.1915 0.7180 0.048 Uiso 0.794(13) 1 calc PR D 1
N1W N -0.0158(8) 0.406(2) 0.7024(7) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C1W C -0.0549(8) 0.426(3) 0.6918(8) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H1W H -0.0716 0.3646 0.6851 0.056 Uiso 0.206(13) 1 calc PR D 2
C2W C -0.0695(7) 0.534(3) 0.6909(9) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H2W H -0.0962 0.5472 0.6837 0.056 Uiso 0.206(13) 1 calc PR D 2
C3W C -0.0451(8) 0.623(3) 0.7007(9) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H3W H -0.0550 0.6975 0.7002 0.056 Uiso 0.206(13) 1 calc PR D 2
C4W C -0.0060(7) 0.604(2) 0.7114(8) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C5W C 0.0086(7) 0.496(2) 0.7122(7) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
N2W N 0.0622(8) 0.368(2) 0.7236(9) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H2W1 H 0.0463 0.3113 0.7193 0.056 Uiso 0.206(13) 1 calc PR D 2
C6W C 0.1017(9) 0.349(3) 0.7322(12) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H6W H 0.1115 0.2751 0.7334 0.056 Uiso 0.206(13) 1 calc PR D 2
C7W C 0.1268(7) 0.439(3) 0.7390(16) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H7W H 0.1538 0.4266 0.7449 0.056 Uiso 0.206(13) 1 calc PR D 2
C8W C 0.1124(7) 0.548(3) 0.7373(19) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
H8W H 0.1296 0.6097 0.7420 0.056 Uiso 0.206(13) 1 calc PR D 2
C9W C 0.0730(8) 0.567(2) 0.729(2) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C10W C 0.0478(7) 0.477(2) 0.7219(15) 0.046(3) Uani 0.206(13) 1 d PGDU D 2
C11W C 0.0189(9) 0.694(2) 0.7191(10) 0.046(3) Uani 0.206(13) 1 d PDU D 2
H11W H 0.0091 0.7686 0.7179 0.056 Uiso 0.206(13) 1 calc PR D 2
C12W C 0.0582(8) 0.675(2) 0.7287(10) 0.046(3) Uani 0.206(13) 1 d PDU D 2
H12W H 0.0750 0.7364 0.7352 0.056 Uiso 0.206(13) 1 calc PR D 2
C1Z C 0.1729(3) 0.1961(7) 0.5934(2) 0.0398(19) Uani 1 1 d . . .
H1Z H 0.1529 0.1522 0.6005 0.048 Uiso 1 1 calc R . .
C2Z C 0.1763(3) 0.1979(7) 0.5601(2) 0.042(2) Uani 1 1 d . . .
H2Z H 0.1588 0.1558 0.5453 0.050 Uiso 1 1 calc R . .
C3Z C 0.2047(2) 0.2601(7) 0.5492(2) 0.0389(19) Uani 1 1 d . . .
H3Z H 0.2070 0.2625 0.5268 0.047 Uiso 1 1 calc R . .
C4Z C 0.2306(3) 0.3208(7) 0.5717(2) 0.0364(18) Uani 1 1 d . . .
C5Z C 0.2248(2) 0.3145(6) 0.6045(2) 0.0319(16) Uani 1 1 d . . .
C6Z C 0.2707(2) 0.4207(7) 0.6828(2) 0.0369(18) Uani 1 1 d . . .
H6Z H 0.2666 0.4152 0.7047 0.044 Uiso 1 1 calc R . .
C7Z C 0.3019(2) 0.4818(7) 0.6747(2) 0.0382(19) Uani 1 1 d . . .
H7Z H 0.3190 0.5186 0.6911 0.046 Uiso 1 1 calc R . .
C8Z C 0.3077(2) 0.4886(6) 0.6434(2) 0.0338(17) Uani 1 1 d . . .
H8Z H 0.3293 0.5295 0.6379 0.041 Uiso 1 1 calc R . .
C9Z C 0.2818(2) 0.4347(6) 0.6187(2) 0.0314(16) Uani 1 1 d . . .
C10Z C 0.2508(2) 0.3746(6) 0.62816(19) 0.0292(15) Uani 1 1 d . . .
C11Z C 0.2621(3) 0.3863(7) 0.5625(2) 0.0397(19) Uani 1 1 d . . .
H11Z H 0.2654 0.3919 0.5404 0.048 Uiso 1 1 calc R . .
C12Z C 0.2865(2) 0.4390(7) 0.5850(2) 0.0374(18) Uani 1 1 d . . .
H12Z H 0.3074 0.4804 0.5786 0.045 Uiso 1 1 calc R . .
N1Z N 0.19655(19) 0.2534(6) 0.61543(17) 0.0344(15) Uani 1 1 d . . .
N2Z N 0.24656(19) 0.3698(5) 0.65966(16) 0.0331(14) Uani 1 1 d . . .
H2Z1 H 0.2270 0.3313 0.6653 0.040 Uiso 1 1 calc R . .
C1V C 0.0232(3) 0.7498(8) 0.6468(2) 0.045(2) Uani 1 1 d . . .
H1V H 0.0330 0.8213 0.6538 0.055 Uiso 1 1 calc R . .
C2V C -0.0164(3) 0.7387(8) 0.6356(2) 0.047(2) Uani 1 1 d . . .
H2V H -0.0334 0.8013 0.6346 0.057 Uiso 1 1 calc R . .
C3V C -0.0300(3) 0.6324(8) 0.6260(2) 0.044(2) Uani 1 1 d . . .
H3V H -0.0567 0.6218 0.6182 0.053 Uiso 1 1 calc R . .
C4V C -0.0043(2) 0.5405(8) 0.62774(19) 0.0360(18) Uani 1 1 d . . .
C5V C 0.0350(2) 0.5594(7) 0.63897(19) 0.0337(17) Uani 1 1 d . . .
C6V C 0.1247(3) 0.4083(9) 0.6544(2) 0.046(2) Uani 1 1 d . . .
H6V H 0.1511 0.4224 0.6626 0.055 Uiso 1 1 calc R . .
C7V C 0.1147(3) 0.3010(9) 0.6453(2) 0.050(2) Uani 1 1 d . . .
H7V H 0.1338 0.2436 0.6470 0.060 Uiso 1 1 calc R . .
C8V C 0.0772(3) 0.2773(9) 0.6338(2) 0.049(2) Uani 1 1 d . . .
H8V H 0.0698 0.2031 0.6274 0.059 Uiso 1 1 calc R . .
C9V C 0.0494(3) 0.3627(8) 0.6315(2) 0.0398(19) Uani 1 1 d . . .
C10V C 0.0627(2) 0.4701(8) 0.64116(19) 0.0380(19) Uani 1 1 d . . .
C11V C -0.0164(3) 0.4294(8) 0.6183(2) 0.0408(19) Uani 1 1 d . . .
H11V H -0.0429 0.4152 0.6106 0.049 Uiso 1 1 calc R . .
C12V C 0.0090(3) 0.3456(8) 0.6202(2) 0.042(2) Uani 1 1 d . . .
H12V H 0.0001 0.2725 0.6140 0.051 Uiso 1 1 calc R . .
N1V N 0.0475(2) 0.6646(6) 0.64792(18) 0.0406(16) Uani 1 1 d . . .
H1V1 H 0.0723 0.6759 0.6546 0.049 Uiso 1 1 calc R . .
N2V N 0.1004(2) 0.4942(7) 0.65260(17) 0.0436(18) Uani 1 1 d . . .
C1U C 0.4589(3) 0.7360(9) 0.5106(2) 0.051(2) Uani 1 1 d . . .
H1U H 0.4579 0.6613 0.5027 0.062 Uiso 1 1 calc R . .
C2U C 0.4255(3) 0.7953(9) 0.5105(2) 0.049(2) Uani 1 1 d . . .
H2U H 0.4013 0.7608 0.5031 0.059 Uiso 1 1 calc R . .
C3U C 0.4265(3) 0.9067(10) 0.5210(2) 0.054(3) Uani 1 1 d . . .
H3U H 0.4030 0.9477 0.5207 0.065 Uiso 1 1 calc R . .
C4U C 0.4620(2) 0.9575(9) 0.5321(2) 0.044(2) Uani 1 1 d . . .
C5U C 0.4961(3) 0.8896(8) 0.5323(2) 0.043(2) Uani 1 1 d . . .
C6U C 0.5989(3) 0.9109(8) 0.5538(2) 0.050(2) Uani 1 1 d . . .
H6U H 0.6211 0.8652 0.5536 0.060 Uiso 1 1 calc R . .
C7U C 0.6042(3) 1.0210(9) 0.5650(2) 0.050(2) Uani 1 1 d . . .
H7U H 0.6295 1.0487 0.5723 0.060 Uiso 1 1 calc R . .
C8U C 0.5724(3) 1.0881(8) 0.5653(2) 0.047(2) Uani 1 1 d . . .
H8U H 0.5754 1.1628 0.5732 0.056 Uiso 1 1 calc R . .
C9U C 0.5361(3) 1.0468(8) 0.5542(2) 0.042(2) Uani 1 1 d . . .
C10U C 0.5332(2) 0.9347(8) 0.54399(19) 0.0396(19) Uani 1 1 d . . .
C11U C 0.4675(3) 1.0692(9) 0.5425(2) 0.050(2) Uani 1 1 d . . .
H11U H 0.4452 1.1157 0.5420 0.061 Uiso 1 1 calc R . .
C12U C 0.5020(3) 1.1135(9) 0.5530(2) 0.052(2) Uani 1 1 d . . .
H12U H 0.5039 1.1896 0.5596 0.063 Uiso 1 1 calc R . .
N1U N 0.4931(2) 0.7821(7) 0.52183(18) 0.0464(18) Uani 1 1 d . . .
H1U1 H 0.5143 0.7415 0.5224 0.056 Uiso 1 1 calc R . .
N2U N 0.5644(2) 0.8670(7) 0.54352(18) 0.0452(18) Uani 1 1 d . . .
O1S O 0.2257(2) 1.4411(7) 0.47839(19) 0.0614(19) Uani 1 1 d . . .
H1S H 0.2136 1.3813 0.4806 0.092 Uiso 1 1 calc R . .
C1S C 0.1995(3) 1.5359(8) 0.4793(3) 0.050(2) Uani 1 1 d . . .
H1S1 H 0.1798 1.5345 0.4598 0.060 Uiso 1 1 calc R . .
H1S2 H 0.2145 1.6064 0.4790 0.060 Uiso 1 1 calc R . .
C2S C 0.1795(3) 1.5343(9) 0.5088(3) 0.060(3) Uani 1 1 d . . .
H2S1 H 0.1618 1.4702 0.5077 0.090 Uiso 1 1 calc R . .
H2S2 H 0.1647 1.6038 0.5098 0.090 Uiso 1 1 calc R . .
H2S3 H 0.1988 1.5279 0.5281 0.090 Uiso 1 1 calc R . .
O1W O 0.19907(17) 0.2752(5) 0.69804(15) 0.0428(14) Uani 1 1 d . . .
O2W O 0.14494(18) 0.1195(5) 0.70672(16) 0.0461(15) Uani 1 1 d . . .
O3W O 0.11694(19) 0.7657(6) 0.66878(16) 0.0492(16) Uani 1 1 d . . .
O4W O 0.0522(2) 1.1419(6) 0.50616(17) 0.0543(17) Uani 1 1 d . . .
O5W O 0.3354(2) 0.4520(6) 0.74989(16) 0.0520(16) Uani 1 1 d . . .
O6W O 0.39282(19) 0.9887(6) 0.5920(2) 0.061(2) Uani 1 1 d . . .
O7W O -0.0019(3) 0.9794(13) 0.6067(3) 0.101(5) Uani 0.80 1 d P E 1
O8W O 0.5311(3) 0.4715(10) 0.7047(3) 0.056(3) Uani 0.60 1 d P F 1
O9W O -0.0139(2) 1.0025(8) 0.5413(2) 0.052(2) Uani 0.80 1 d P G 1
O10W O 0.0961(3) 0.9902(6) 0.6646(2) 0.041(2) Uani 0.70 1 d P H 1
O12W O 0.0000 0.856(2) 0.7500 0.079(9) Uani 0.40 2 d SP I 1
O13W O 0.0694(3) 0.7799(8) 0.7321(2) 0.058(3) Uani 0.70 1 d P J 1
O14W O 0.0222(15) 0.170(3) 0.7139(10) 0.076(12) Uani 0.20 1 d P K 2
O15W O 0.5250(6) 0.5400(19) 0.6621(5) 0.047(5) Uani 0.30 1 d P L 2
O16W O -0.0118(11) 0.916(4) 0.5575(10) 0.066(10) Uani 0.20 1 d PU M 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A C6A 1.394(11) . ?
C1A C2A 1.405(11) . ?
C1A C7D 1.526(10) 7_566 ?
C1B C2B 1.393(10) . ?
C1B C6B 1.398(10) . ?
C1B C7A 1.524(10) . ?
C1C C2C 1.390(11) . ?
C1C C6C 1.394(11) . ?
C1C C7B 1.524(10) . ?
C1D C2D 1.392(12) . ?
C1D C6D 1.413(11) . ?
C1D C7C 1.494(11) . ?
C2A C3A 1.402(11) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.386(11) . ?
C2B H2B 0.9500 . ?
C2C C3C 1.392(11) . ?
C2C H2C 0.9500 . ?
C2D C3D 1.387(12) . ?
C2D H2D 0.9500 . ?
C3A C4A 1.394(11) . ?
C3A S1A1 1.771(9) . ?
C3A S1A2 1.79(3) . ?
C3B C4B 1.395(11) . ?
C3B S1B 1.775(8) . ?
C3C C4C 1.381(11) . ?
C3C S1C 1.768(7) . ?
C3D C4D 1.401(11) . ?
C3D S1D2 1.75(3) . ?
C3D S1D1 1.781(9) . ?
C4A C5A 1.372(11) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.412(11) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.390(11) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.380(11) . ?
C4D H4D 0.9500 . ?
C5A C6A 1.407(11) . ?
C5A C7A 1.505(10) . ?
C5B C6B 1.399(11) . ?
C5B C7B 1.517(11) . ?
C5C C6C 1.413(11) . ?
C5C C7C 1.533(11) . ?
C5D C6D 1.408(11) . ?
C5D C7D 1.517(11) . ?
C6A O4A 1.358(9) . ?
C6B O4B 1.362(9) . ?
C6C O4C 1.360(9) . ?
C6D O4D 1.336(9) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C7D C1A 1.526(10) 7_566 ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
O4A H4A1 0.8400 . ?
O4B H4B1 0.8400 . ?
O4C H4C1 0.8400 . ?
S1A1 O1A1 1.421(16) . ?
S1A1 O3A1 1.446(10) . ?
S1A1 O2A1 1.460(10) . ?
S1A2 O3A2 1.436(19) . ?
S1A2 O1A2 1.446(16) . ?
S1A2 O2A2 1.478(19) . ?
S1B O1B2 1.433(18) . ?
S1B O3B2 1.435(18) . ?
S1B O1B1 1.436(6) . ?
S1B O2B1 1.439(7) . ?
S1B O2B2 1.440(18) . ?
S1B O3B1 1.458(7) . ?
S1C O1C 1.450(6) . ?
S1C O3C 1.454(6) . ?
S1C O2C 1.460(6) . ?
S1D1 O2D1 1.414(16) . ?
S1D1 O1D1 1.430(9) . ?
S1D1 O3D1 1.478(9) . ?
S1D2 O3D2 1.437(17) . ?
S1D2 O2D2 1.443(19) . ?
S1D2 O1D2 1.47(2) . ?
C1X N1X 1.323(11) . ?
C1X C2X 1.397(13) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.345(13) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.423(12) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.406(11) . ?
C4X C11X 1.432(13) . ?
C5X N1X 1.339(11) . ?
C5X C10X 1.451(12) . ?
C6X N2X 1.316(11) . ?
C6X C7X 1.390(13) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.381(13) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.418(12) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.390(12) . ?
C9X C12X 1.430(12) . ?
C10X N2X 1.365(10) . ?
C11X C12X 1.360(13) . ?
C11X H11X 0.9500 . ?
C12X H12X 0.9500 . ?
N2X H2X1 0.8800 . ?
N1Y C1Y 1.321(15) . ?
N1Y C5Y 1.344(13) . ?
N2Y C6Y 1.326(13) . ?
N2Y C10Y 1.376(13) . ?
N2Y H2YN 0.8800 . ?
C1Y C2Y 1.405(17) . ?
C1Y H1Y 0.9500 . ?
C2Y C3Y 1.389(17) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.408(15) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.408(13) . ?
C4Y C11Y 1.426(16) . ?
C5Y C10Y 1.418(14) . ?
C6Y C7Y 1.384(15) . ?
C6Y H6Y 0.9500 . ?
C7Y C8Y 1.354(16) . ?
C7Y H7Y 0.9500 . ?
C8Y C9Y 1.397(16) . ?
C8Y H8Y 0.9500 . ?
C9Y C10Y 1.416(15) . ?
C9Y C12Y 1.419(16) . ?
C11Y C12Y 1.351(16) . ?
C11Y H11Y 0.9500 . ?
C12Y H12Y 0.9500 . ?
N1W C1W 1.3900 . ?
N1W C5W 1.3900 . ?
C1W C2W 1.3900 . ?
C1W H1W 0.9500 . ?
C2W C3W 1.3900 . ?
C2W H2W 0.9500 . ?
C3W C4W 1.3900 . ?
C3W H3W 0.9500 . ?
C4W C5W 1.3900 . ?
C4W C11W 1.391(9) . ?
C5W C10W 1.387(8) . ?
N2W C6W 1.3900 . ?
N2W C10W 1.3900 . ?
N2W H2W1 0.8800 . ?
C6W C7W 1.3900 . ?
C6W H6W 0.9500 . ?
C7W C8W 1.3900 . ?
C7W H7W 0.9500 . ?
C8W C9W 1.3900 . ?
C8W H8W 0.9500 . ?
C9W C10W 1.3900 . ?
C9W C12W 1.392(9) . ?
C11W C12W 1.390(9) . ?
C11W H11W 0.9500 . ?
C12W H12W 0.9500 . ?
C1Z N1Z 1.334(11) . ?
C1Z C2Z 1.413(13) . ?
C1Z H1Z 0.9500 . ?
C2Z C3Z 1.365(12) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.407(12) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.415(12) . ?
C4Z C11Z 1.440(12) . ?
C5Z N1Z 1.353(10) . ?
C5Z C10Z 1.437(11) . ?
C6Z N2Z 1.335(10) . ?
C6Z C7Z 1.388(12) . ?
C6Z H6Z 0.9500 . ?
C7Z C8Z 1.351(12) . ?
C7Z H7Z 0.9500 . ?
C8Z C9Z 1.428(11) . ?
C8Z H8Z 0.9500 . ?
C9Z C10Z 1.399(10) . ?
C9Z C12Z 1.439(12) . ?
C10Z N2Z 1.345(10) . ?
C11Z C12Z 1.332(12) . ?
C11Z H11Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
N2Z H2Z1 0.8800 . ?
C1V N1V 1.319(12) . ?
C1V C2V 1.399(13) . ?
C1V H1V 0.9500 . ?
C2V C3V 1.395(13) . ?
C2V H2V 0.9500 . ?
C3V C4V 1.410(12) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.402(11) . ?
C4V C11V 1.431(13) . ?
C5V N1V 1.365(11) . ?
C5V C10V 1.434(12) . ?
C6V N2V 1.324(12) . ?
C6V C7V 1.368(15) . ?
C6V H6V 0.9500 . ?
C7V C8V 1.358(14) . ?
C7V H7V 0.9500 . ?
C8V C9V 1.400(13) . ?
C8V H8V 0.9500 . ?
C9V C10V 1.403(13) . ?
C9V C12V 1.433(12) . ?
C10V N2V 1.363(11) . ?
C11V C12V 1.331(13) . ?
C11V H11V 0.9500 . ?
C12V H12V 0.9500 . ?
N1V H1V1 0.8800 . ?
C1U N1U 1.336(12) . ?
C1U C2U 1.361(14) . ?
C1U H1U 0.9500 . ?
C2U C3U 1.400(16) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.397(14) . ?
C3U H3U 0.9500 . ?
C4U C11U 1.407(15) . ?
C4U C5U 1.436(13) . ?
C5U N1U 1.356(12) . ?
C5U C10U 1.423(13) . ?
C6U N2U 1.326(12) . ?
C6U C7U 1.398(14) . ?
C6U H6U 0.9500 . ?
C7U C8U 1.369(14) . ?
C7U H7U 0.9500 . ?
C8U C9U 1.376(13) . ?
C8U H8U 0.9500 . ?
C9U C10U 1.404(13) . ?
C9U C12U 1.425(14) . ?
C10U N2U 1.355(11) . ?
C11U C12U 1.331(14) . ?
C11U H11U 0.9500 . ?
C12U H12U 0.9500 . ?
N1U H1U1 0.8800 . ?
O1S C1S 1.457(11) . ?
O1S H1S 0.8400 . ?
C1S C2S 1.497(15) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
C6A C1A C2A 119.0(7) . . ?
C6A C1A C7D 121.1(7) . 7_566 ?
C2A C1A C7D 119.8(7) . 7_566 ?
C2B C1B C6B 118.5(7) . . ?
C2B C1B C7A 122.5(7) . . ?
C6B C1B C7A 119.0(6) . . ?
C2C C1C C6C 119.6(7) . . ?
C2C C1C C7B 119.0(7) . . ?
C6C C1C C7B 121.4(7) . . ?
C2D C1D C6D 119.1(8) . . ?
C2D C1D C7C 121.3(7) . . ?
C6D C1D C7C 119.6(7) . . ?
C3A C2A C1A 119.5(7) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C3B C2B C1B 121.3(7) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C1C C2C C3C 120.2(7) . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C H2C 119.9 . . ?
C3D C2D C1D 121.0(7) . . ?
C3D C2D H2D 119.5 . . ?
C1D C2D H2D 119.5 . . ?
C4A C3A C2A 119.8(7) . . ?
C4A C3A S1A1 116.3(6) . . ?
C2A C3A S1A1 123.9(7) . . ?
C4A C3A S1A2 127.1(12) . . ?
C2A C3A S1A2 112.2(13) . . ?
S1A1 C3A S1A2 14.3(15) . . ?
C2B C3B C4B 119.7(7) . . ?
C2B C3B S1B 118.3(6) . . ?
C4B C3B S1B 122.0(6) . . ?
C4C C3C C2C 120.0(7) . . ?
C4C C3C S1C 120.1(6) . . ?
C2C C3C S1C 119.8(6) . . ?
C2D C3D C4D 119.5(8) . . ?
C2D C3D S1D2 108.0(11) . . ?
C4D C3D S1D2 132.4(12) . . ?
C2D C3D S1D1 121.8(7) . . ?
C4D C3D S1D1 118.7(7) . . ?
S1D2 C3D S1D1 14.1(9) . . ?
C5A C4A C3A 121.7(7) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C3B C4B C5B 120.5(7) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
C3C C4C C5C 121.3(7) . . ?
C3C C4C H4C 119.4 . . ?
C5C C4C H4C 119.4 . . ?
C5D C4D C3D 120.8(8) . . ?
C5D C4D H4D 119.6 . . ?
C3D C4D H4D 119.6 . . ?
C4A C5A C6A 118.4(7) . . ?
C4A C5A C7A 120.2(7) . . ?
C6A C5A C7A 121.4(7) . . ?
C6B C5B C4B 118.1(7) . . ?
C6B C5B C7B 121.9(7) . . ?
C4B C5B C7B 119.9(7) . . ?
C4C C5C C6C 118.4(7) . . ?
C4C C5C C7C 119.5(7) . . ?
C6C C5C C7C 122.0(7) . . ?
C4D C5D C6D 119.6(7) . . ?
C4D C5D C7D 120.2(7) . . ?
C6D C5D C7D 120.2(7) . . ?
O4A C6A C1A 121.0(7) . . ?
O4A C6A C5A 117.4(7) . . ?
C1A C6A C5A 121.5(7) . . ?
O4B C6B C1B 116.9(7) . . ?
O4B C6B C5B 121.3(7) . . ?
C1B C6B C5B 121.7(7) . . ?
O4C C6C C1C 118.2(7) . . ?
O4C C6C C5C 121.2(7) . . ?
C1C C6C C5C 120.5(7) . . ?
O4D C6D C5D 121.0(7) . . ?
O4D C6D C1D 119.1(7) . . ?
C5D C6D C1D 119.8(7) . . ?
C5A C7A C1B 111.8(6) . . ?
C5A C7A H7A1 109.3 . . ?
C1B C7A H7A1 109.3 . . ?
C5A C7A H7A2 109.3 . . ?
C1B C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 107.9 . . ?
C5B C7B C1C 114.3(7) . . ?
C5B C7B H7B1 108.7 . . ?
C1C C7B H7B1 108.7 . . ?
C5B C7B H7B2 108.7 . . ?
C1C C7B H7B2 108.7 . . ?
H7B1 C7B H7B2 107.6 . . ?
C1D C7C C5C 113.5(6) . . ?
C1D C7C H7C1 108.9 . . ?
C5C C7C H7C1 108.9 . . ?
C1D C7C H7C2 108.9 . . ?
C5C C7C H7C2 108.9 . . ?
H7C1 C7C H7C2 107.7 . . ?
C5D C7D C1A 113.6(6) . 7_566 ?
C5D C7D H7D1 108.8 . . ?
C1A C7D H7D1 108.8 7_566 . ?
C5D C7D H7D2 108.8 . . ?
C1A C7D H7D2 108.8 7_566 . ?
H7D1 C7D H7D2 107.7 . . ?
C6A O4A H4A1 109.5 . . ?
C6B O4B H4B1 109.5 . . ?
C6C O4C H4C1 109.5 . . ?
O1A1 S1A1 O3A1 113.3(10) . . ?
O1A1 S1A1 O2A1 113.5(10) . . ?
O3A1 S1A1 O2A1 113.1(6) . . ?
O1A1 S1A1 C3A 103.5(10) . . ?
O3A1 S1A1 C3A 106.7(6) . . ?
O2A1 S1A1 C3A 105.7(5) . . ?
O3A2 S1A2 O1A2 113(2) . . ?
O3A2 S1A2 O2A2 115(3) . . ?
O1A2 S1A2 O2A2 104(2) . . ?
O3A2 S1A2 C3A 112(3) . . ?
O1A2 S1A2 C3A 110(2) . . ?
O2A2 S1A2 C3A 101(2) . . ?
O1B2 S1B O3B2 135(4) . . ?
O1B2 S1B O1B1 149(3) . . ?
O3B2 S1B O1B1 47(3) . . ?
O1B2 S1B O2B1 45(3) . . ?
O3B2 S1B O2B1 147(3) . . ?
O1B1 S1B O2B1 113.4(4) . . ?
O1B2 S1B O2B2 118(7) . . ?
O3B2 S1B O2B2 101(7) . . ?
O1B1 S1B O2B2 55(6) . . ?
O2B1 S1B O2B2 74(6) . . ?
O1B2 S1B O3B1 70(3) . . ?
O3B2 S1B O3B1 68(3) . . ?
O1B1 S1B O3B1 112.5(4) . . ?
O2B1 S1B O3B1 110.7(5) . . ?
O2B2 S1B O3B1 166(6) . . ?
O1B2 S1B C3B 100(3) . . ?
O3B2 S1B C3B 105(3) . . ?
O1B1 S1B C3B 108.0(4) . . ?
O2B1 S1B C3B 106.0(4) . . ?
O2B2 S1B C3B 85(6) . . ?
O3B1 S1B C3B 105.6(4) . . ?
O1C S1C O3C 112.8(4) . . ?
O1C S1C O2C 112.0(3) . . ?
O3C S1C O2C 112.1(4) . . ?
O1C S1C C3C 105.7(4) . . ?
O3C S1C C3C 108.0(3) . . ?
O2C S1C C3C 105.6(3) . . ?
O2D1 S1D1 O1D1 111.6(10) . . ?
O2D1 S1D1 O3D1 112.0(9) . . ?
O1D1 S1D1 O3D1 112.7(5) . . ?
O2D1 S1D1 C3D 103.8(8) . . ?
O1D1 S1D1 C3D 108.6(5) . . ?
O3D1 S1D1 C3D 107.6(5) . . ?
O3D2 S1D2 O2D2 111(2) . . ?
O3D2 S1D2 O1D2 106.6(19) . . ?
O2D2 S1D2 O1D2 118(2) . . ?
O3D2 S1D2 C3D 110(2) . . ?
O2D2 S1D2 C3D 99(2) . . ?
O1D2 S1D2 C3D 112(2) . . ?
N1X C1X C2X 124.0(9) . . ?
N1X C1X H1X 118.0 . . ?
C2X C1X H1X 118.0 . . ?
C3X C2X C1X 120.0(9) . . ?
C3X C2X H2X 120.0 . . ?
C1X C2X H2X 120.0 . . ?
C2X C3X C4X 119.3(8) . . ?
C2X C3X H3X 120.4 . . ?
C4X C3X H3X 120.4 . . ?
C5X C4X C3X 115.2(8) . . ?
C5X C4X C11X 120.8(8) . . ?
C3X C4X C11X 124.1(8) . . ?
N1X C5X C4X 126.1(8) . . ?
N1X C5X C10X 117.1(7) . . ?
C4X C5X C10X 116.8(7) . . ?
N2X C6X C7X 120.1(8) . . ?
N2X C6X H6X 120.0 . . ?
C7X C6X H6X 120.0 . . ?
C8X C7X C6X 118.9(8) . . ?
C8X C7X H7X 120.6 . . ?
C6X C7X H7X 120.6 . . ?
C7X C8X C9X 120.7(8) . . ?
C7X C8X H8X 119.6 . . ?
C9X C8X H8X 119.6 . . ?
C10X C9X C8X 117.3(8) . . ?
C10X C9X C12X 120.5(8) . . ?
C8X C9X C12X 122.2(8) . . ?
N2X C10X C9X 119.8(8) . . ?
N2X C10X C5X 119.1(7) . . ?
C9X C10X C5X 121.2(7) . . ?
C12X C11X C4X 121.7(8) . . ?
C12X C11X H11X 119.1 . . ?
C4X C11X H11X 119.1 . . ?
C11X C12X C9X 119.0(8) . . ?
C11X C12X H12X 120.5 . . ?
C9X C12X H12X 120.5 . . ?
C1X N1X C5X 115.5(7) . . ?
C6X N2X C10X 123.2(8) . . ?
C6X N2X H2X1 118.4 . . ?
C10X N2X H2X1 118.4 . . ?
C1Y N1Y C5Y 116.3(10) . . ?
C6Y N2Y C10Y 122.1(9) . . ?
C6Y N2Y H2YN 119.0 . . ?
C10Y N2Y H2YN 119.0 . . ?
N1Y C1Y C2Y 124.1(12) . . ?
N1Y C1Y H1Y 118.0 . . ?
C2Y C1Y H1Y 118.0 . . ?
C3Y C2Y C1Y 119.1(11) . . ?
C3Y C2Y H2Y 120.5 . . ?
C1Y C2Y H2Y 120.5 . . ?
C2Y C3Y C4Y 118.4(10) . . ?
C2Y C3Y H3Y 120.8 . . ?
C4Y C3Y H3Y 120.8 . . ?
C5Y C4Y C3Y 116.8(10) . . ?
C5Y C4Y C11Y 120.9(10) . . ?
C3Y C4Y C11Y 122.3(10) . . ?
N1Y C5Y C4Y 125.3(10) . . ?
N1Y C5Y C10Y 117.8(9) . . ?
C4Y C5Y C10Y 116.9(9) . . ?
N2Y C6Y C7Y 121.7(10) . . ?
N2Y C6Y H6Y 119.2 . . ?
C7Y C6Y H6Y 119.2 . . ?
C8Y C7Y C6Y 117.8(10) . . ?
C8Y C7Y H7Y 121.1 . . ?
C6Y C7Y H7Y 121.1 . . ?
C7Y C8Y C9Y 122.7(11) . . ?
C7Y C8Y H8Y 118.6 . . ?
C9Y C8Y H8Y 118.6 . . ?
C8Y C9Y C10Y 117.4(10) . . ?
C8Y C9Y C12Y 124.2(11) . . ?
C10Y C9Y C12Y 118.4(10) . . ?
N2Y C10Y C9Y 118.3(9) . . ?
N2Y C10Y C5Y 119.5(9) . . ?
C9Y C10Y C5Y 122.2(9) . . ?
C12Y C11Y C4Y 121.1(10) . . ?
C12Y C11Y H11Y 119.5 . . ?
C4Y C11Y H11Y 119.5 . . ?
C11Y C12Y C9Y 120.6(11) . . ?
C11Y C12Y H12Y 119.7 . . ?
C9Y C12Y H12Y 119.7 . . ?
C1W N1W C5W 120.0 . . ?
C2W C1W N1W 120.0 . . ?
C2W C1W H1W 120.0 . . ?
N1W C1W H1W 120.0 . . ?
C3W C2W C1W 120.0 . . ?
C3W C2W H2W 120.0 . . ?
C1W C2W H2W 120.0 . . ?
C2W C3W C4W 120.0 . . ?
C2W C3W H3W 120.0 . . ?
C4W C3W H3W 120.0 . . ?
C3W C4W C5W 120.0 . . ?
C3W C4W C11W 119.8(5) . . ?
C5W C4W C11W 120.0(5) . . ?
C10W C5W C4W 120.0(2) . . ?
C10W C5W N1W 120.0(3) . . ?
C4W C5W N1W 120.0 . . ?
C6W N2W C10W 120.0 . . ?
C6W N2W H2W1 120.0 . . ?
C10W N2W H2W1 120.0 . . ?
C7W C6W N2W 120.0 . . ?
C7W C6W H6W 120.0 . . ?
N2W C6W H6W 120.0 . . ?
C6W C7W C8W 120.0 . . ?
C6W C7W H7W 120.0 . . ?
C8W C7W H7W 120.0 . . ?
C7W C8W C9W 120.00(6) . . ?
C7W C8W H8W 120.0 . . ?
C9W C8W H8W 120.0 . . ?
C10W C9W C8W 120.0 . . ?
C10W C9W C12W 119.8(8) . . ?
C8W C9W C12W 120.1(8) . . ?
C5W C10W C9W 120.1(5) . . ?
C5W C10W N2W 119.9(5) . . ?
C9W C10W N2W 120.0 . . ?
C12W C11W C4W 119.9(8) . . ?
C12W C11W H11W 120.1 . . ?
C4W C11W H11W 120.1 . . ?
C11W C12W C9W 120.0(9) . . ?
C11W C12W H12W 120.0 . . ?
C9W C12W H12W 120.0 . . ?
N1Z C1Z C2Z 122.8(8) . . ?
N1Z C1Z H1Z 118.6 . . ?
C2Z C1Z H1Z 118.6 . . ?
C3Z C2Z C1Z 119.9(8) . . ?
C3Z C2Z H2Z 120.0 . . ?
C1Z C2Z H2Z 120.0 . . ?
C2Z C3Z C4Z 119.1(8) . . ?
C2Z C3Z H3Z 120.4 . . ?
C4Z C3Z H3Z 120.4 . . ?
C3Z C4Z C5Z 116.8(8) . . ?
C3Z C4Z C11Z 123.0(8) . . ?
C5Z C4Z C11Z 120.2(7) . . ?
N1Z C5Z C4Z 124.4(7) . . ?
N1Z C5Z C10Z 117.1(7) . . ?
C4Z C5Z C10Z 118.5(7) . . ?
N2Z C6Z C7Z 120.0(8) . . ?
N2Z C6Z H6Z 120.0 . . ?
C7Z C6Z H6Z 120.0 . . ?
C8Z C7Z C6Z 119.6(8) . . ?
C8Z C7Z H7Z 120.2 . . ?
C6Z C7Z H7Z 120.2 . . ?
C7Z C8Z C9Z 120.5(7) . . ?
C7Z C8Z H8Z 119.8 . . ?
C9Z C8Z H8Z 119.8 . . ?
C10Z C9Z C8Z 117.6(7) . . ?
C10Z C9Z C12Z 119.4(7) . . ?
C8Z C9Z C12Z 123.0(7) . . ?
N2Z C10Z C9Z 119.5(7) . . ?
N2Z C10Z C5Z 120.4(7) . . ?
C9Z C10Z C5Z 120.0(7) . . ?
C12Z C11Z C4Z 120.3(8) . . ?
C12Z C11Z H11Z 119.9 . . ?
C4Z C11Z H11Z 119.9 . . ?
C11Z C12Z C9Z 121.6(8) . . ?
C11Z C12Z H12Z 119.2 . . ?
C9Z C12Z H12Z 119.2 . . ?
C1Z N1Z C5Z 116.9(7) . . ?
C6Z N2Z C10Z 122.9(7) . . ?
C6Z N2Z H2Z1 118.6 . . ?
C10Z N2Z H2Z1 118.6 . . ?
N1V C1V C2V 122.4(9) . . ?
N1V C1V H1V 118.8 . . ?
C2V C1V H1V 118.8 . . ?
C3V C2V C1V 117.4(9) . . ?
C3V C2V H2V 121.3 . . ?
C1V C2V H2V 121.3 . . ?
C2V C3V C4V 120.4(8) . . ?
C2V C3V H3V 119.8 . . ?
C4V C3V H3V 119.8 . . ?
C5V C4V C3V 118.3(8) . . ?
C5V C4V C11V 118.5(8) . . ?
C3V C4V C11V 123.2(8) . . ?
N1V C5V C4V 120.0(8) . . ?
N1V C5V C10V 118.7(7) . . ?
C4V C5V C10V 121.3(8) . . ?
N2V C6V C7V 125.1(9) . . ?
N2V C6V H6V 117.5 . . ?
C7V C6V H6V 117.5 . . ?
C8V C7V C6V 119.2(10) . . ?
C8V C7V H7V 120.4 . . ?
C6V C7V H7V 120.4 . . ?
C7V C8V C9V 119.7(10) . . ?
C7V C8V H8V 120.2 . . ?
C9V C8V H8V 120.2 . . ?
C8V C9V C10V 116.6(9) . . ?
C8V C9V C12V 123.8(9) . . ?
C10V C9V C12V 119.7(8) . . ?
N2V C10V C9V 123.9(8) . . ?
N2V C10V C5V 118.2(8) . . ?
C9V C10V C5V 117.9(8) . . ?
C12V C11V C4V 120.9(8) . . ?
C12V C11V H11V 119.6 . . ?
C4V C11V H11V 119.6 . . ?
C11V C12V C9V 121.7(9) . . ?
C11V C12V H12V 119.1 . . ?
C9V C12V H12V 119.1 . . ?
C1V N1V C5V 121.4(8) . . ?
C1V N1V H1V1 119.3 . . ?
C5V N1V H1V1 119.3 . . ?
C6V N2V C10V 115.6(9) . . ?
N1U C1U C2U 120.4(10) . . ?
N1U C1U H1U 119.8 . . ?
C2U C1U H1U 119.8 . . ?
C1U C2U C3U 120.7(10) . . ?
C1U C2U H2U 119.7 . . ?
C3U C2U H2U 119.7 . . ?
C4U C3U C2U 119.9(10) . . ?
C4U C3U H3U 120.1 . . ?
C2U C3U H3U 120.1 . . ?
C3U C4U C11U 126.1(9) . . ?
C3U C4U C5U 116.7(10) . . ?
C11U C4U C5U 117.2(8) . . ?
N1U C5U C10U 119.6(9) . . ?
N1U C5U C4U 120.5(9) . . ?
C10U C5U C4U 120.0(8) . . ?
N2U C6U C7U 123.6(9) . . ?
N2U C6U H6U 118.2 . . ?
C7U C6U H6U 118.2 . . ?
C8U C7U C6U 118.9(9) . . ?
C8U C7U H7U 120.6 . . ?
C6U C7U H7U 120.6 . . ?
C7U C8U C9U 119.5(9) . . ?
C7U C8U H8U 120.2 . . ?
C9U C8U H8U 120.2 . . ?
C8U C9U C10U 117.9(9) . . ?
C8U C9U C12U 122.2(9) . . ?
C10U C9U C12U 119.8(9) . . ?
N2U C10U C9U 123.3(9) . . ?
N2U C10U C5U 117.4(9) . . ?
C9U C10U C5U 119.2(8) . . ?
C12U C11U C4U 123.7(9) . . ?
C12U C11U H11U 118.1 . . ?
C4U C11U H11U 118.1 . . ?
C11U C12U C9U 120.0(10) . . ?
C11U C12U H12U 120.0 . . ?
C9U C12U H12U 120.0 . . ?
C1U N1U C5U 121.8(9) . . ?
C1U N1U H1U1 119.1 . . ?
C5U N1U H1U1 119.1 . . ?
C6U N2U C10U 116.7(8) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S C2S 112.1(9) . . ?
O1S C1S H1S1 109.2 . . ?
C2S C1S H1S1 109.2 . . ?
O1S C1S H1S2 109.2 . . ?
C2S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.7(11) . . . . ?
C7D C1A C2A C3A 178.5(7) 7_566 . . . ?
C6B C1B C2B C3B -0.2(11) . . . . ?
C7A C1B C2B C3B -177.9(7) . . . . ?
C6C C1C C2C C3C 2.0(11) . . . . ?
C7B C1C C2C C3C 179.7(7) . . . . ?
C6D C1D C2D C3D 0.6(12) . . . . ?
C7C C1D C2D C3D 179.6(7) . . . . ?
C1A C2A C3A C4A -2.6(11) . . . . ?
C1A C2A C3A S1A1 177.8(6) . . . . ?
C1A C2A C3A S1A2 -172.9(15) . . . . ?
C1B C2B C3B C4B -3.5(12) . . . . ?
C1B C2B C3B S1B 175.1(6) . . . . ?
C1C C2C C3C C4C -1.4(11) . . . . ?
C1C C2C C3C S1C 174.5(6) . . . . ?
C1D C2D C3D C4D 2.6(12) . . . . ?
C1D C2D C3D S1D2 180.0(11) . . . . ?
C1D C2D C3D S1D1 -177.0(6) . . . . ?
C2A C3A C4A C5A 1.3(12) . . . . ?
S1A1 C3A C4A C5A -179.0(6) . . . . ?
S1A2 C3A C4A C5A 170.1(19) . . . . ?
C2B C3B C4B C5B 2.4(12) . . . . ?
S1B C3B C4B C5B -176.1(6) . . . . ?
C2C C3C C4C C5C 1.1(12) . . . . ?
S1C C3C C4C C5C -174.7(6) . . . . ?
C2D C3D C4D C5D -2.9(12) . . . . ?
S1D2 C3D C4D C5D -179.5(13) . . . . ?
S1D1 C3D C4D C5D 176.7(6) . . . . ?
C3A C4A C5A C6A 1.7(11) . . . . ?
C3A C4A C5A C7A -176.9(7) . . . . ?
C3B C4B C5B C6B 2.2(11) . . . . ?
C3B C4B C5B C7B -175.5(7) . . . . ?
C3C C4C C5C C6C -1.5(11) . . . . ?
C3C C4C C5C C7C -179.2(7) . . . . ?
C3D C4D C5D C6D -0.1(11) . . . . ?
C3D C4D C5D C7D -178.6(7) . . . . ?
C2A C1A C6A O4A -180.0(7) . . . . ?
C7D C1A C6A O4A 2.3(11) 7_566 . . . ?
C2A C1A C6A C5A 2.4(11) . . . . ?
C7D C1A C6A C5A -175.3(7) 7_566 . . . ?
C4A C5A C6A O4A 178.7(7) . . . . ?
C7A C5A C6A O4A -2.8(10) . . . . ?
C4A C5A C6A C1A -3.6(11) . . . . ?
C7A C5A C6A C1A 175.0(7) . . . . ?
C2B C1B C6B O4B -177.9(7) . . . . ?
C7A C1B C6B O4B -0.1(10) . . . . ?
C2B C1B C6B C5B 5.0(11) . . . . ?
C7A C1B C6B C5B -177.1(7) . . . . ?
C4B C5B C6B O4B 177.0(7) . . . . ?
C7B C5B C6B O4B -5.3(12) . . . . ?
C4B C5B C6B C1B -6.0(11) . . . . ?
C7B C5B C6B C1B 171.6(7) . . . . ?
C2C C1C C6C O4C 179.9(7) . . . . ?
C7B C1C C6C O4C 2.3(11) . . . . ?
C2C C1C C6C C5C -2.4(11) . . . . ?
C7B C1C C6C C5C 180.0(7) . . . . ?
C4C C5C C6C O4C 179.7(7) . . . . ?
C7C C5C C6C O4C -2.7(11) . . . . ?
C4C C5C C6C C1C 2.2(11) . . . . ?
C7C C5C C6C C1C 179.8(7) . . . . ?
C4D C5D C6D O4D -174.2(7) . . . . ?
C7D C5D C6D O4D 4.2(11) . . . . ?
C4D C5D C6D C1D 3.3(11) . . . . ?
C7D C5D C6D C1D -178.2(7) . . . . ?
C2D C1D C6D O4D 174.0(7) . . . . ?
C7C C1D C6D O4D -4.9(11) . . . . ?
C2D C1D C6D C5D -3.6(11) . . . . ?
C7C C1D C6D C5D 177.4(7) . . . . ?
C4A C5A C7A C1B 90.9(9) . . . . ?
C6A C5A C7A C1B -87.7(8) . . . . ?
C2B C1B C7A C5A -18.3(10) . . . . ?
C6B C1B C7A C5A 164.0(7) . . . . ?
C6B C5B C7B C1C 101.2(9) . . . . ?
C4B C5B C7B C1C -81.2(9) . . . . ?
C2C C1C C7B C5B 105.4(8) . . . . ?
C6C C1C C7B C5B -77.0(9) . . . . ?
C2D C1D C7C C5C -82.4(9) . . . . ?
C6D C1D C7C C5C 96.5(9) . . . . ?
C4C C5C C7C C1D 108.7(8) . . . . ?
C6C C5C C7C C1D -68.9(9) . . . . ?
C4D C5D C7D C1A 98.0(9) . . . 7_566 ?
C6D C5D C7D C1A -80.4(9) . . . 7_566 ?
C4A C3A S1A1 O1A1 -73.9(11) . . . . ?
C2A C3A S1A1 O1A1 105.8(11) . . . . ?
S1A2 C3A S1A1 O1A1 68(4) . . . . ?
C4A C3A S1A1 O3A1 166.3(7) . . . . ?
C2A C3A S1A1 O3A1 -14.0(9) . . . . ?
S1A2 C3A S1A1 O3A1 -52(4) . . . . ?
C4A C3A S1A1 O2A1 45.7(8) . . . . ?
C2A C3A S1A1 O2A1 -134.6(8) . . . . ?
S1A2 C3A S1A1 O2A1 -172(4) . . . . ?
C4A C3A S1A2 O3A2 -172(3) . . . . ?
C2A C3A S1A2 O3A2 -2(3) . . . . ?
S1A1 C3A S1A2 O3A2 145(4) . . . . ?
C4A C3A S1A2 O1A2 -44(4) . . . . ?
C2A C3A S1A2 O1A2 125(2) . . . . ?
S1A1 C3A S1A2 O1A2 -88(3) . . . . ?
C4A C3A S1A2 O2A2 65(3) . . . . ?
C2A C3A S1A2 O2A2 -125.1(18) . . . . ?
S1A1 C3A S1A2 O2A2 22(3) . . . . ?
C2B C3B S1B O1B2 -47(3) . . . . ?
C4B C3B S1B O1B2 132(3) . . . . ?
C2B C3B S1B O3B2 96(3) . . . . ?
C4B C3B S1B O3B2 -85(3) . . . . ?
C2B C3B S1B O1B1 145.7(6) . . . . ?
C4B C3B S1B O1B1 -35.8(8) . . . . ?
C2B C3B S1B O2B1 -92.5(7) . . . . ?
C4B C3B S1B O2B1 86.0(7) . . . . ?
C2B C3B S1B O2B2 -164(6) . . . . ?
C4B C3B S1B O2B2 14(6) . . . . ?
C2B C3B S1B O3B1 25.0(8) . . . . ?
C4B C3B S1B O3B1 -156.4(7) . . . . ?
C4C C3C S1C O1C 13.7(7) . . . . ?
C2C C3C S1C O1C -162.1(6) . . . . ?
C4C C3C S1C O3C -107.3(7) . . . . ?
C2C C3C S1C O3C 76.9(7) . . . . ?
C4C C3C S1C O2C 132.6(6) . . . . ?
C2C C3C S1C O2C -43.2(7) . . . . ?
C2D C3D S1D1 O2D1 52.4(12) . . . . ?
C4D C3D S1D1 O2D1 -127.2(11) . . . . ?
S1D2 C3D S1D1 O2D1 64(4) . . . . ?
C2D C3D S1D1 O1D1 -66.5(8) . . . . ?
C4D C3D S1D1 O1D1 113.9(7) . . . . ?
S1D2 C3D S1D1 O1D1 -55(4) . . . . ?
C2D C3D S1D1 O3D1 171.2(7) . . . . ?
C4D C3D S1D1 O3D1 -8.4(8) . . . . ?
S1D2 C3D S1D1 O3D1 -177(4) . . . . ?
C2D C3D S1D2 O3D2 -36(2) . . . . ?
C4D C3D S1D2 O3D2 141.0(18) . . . . ?
S1D1 C3D S1D2 O3D2 155(5) . . . . ?
C2D C3D S1D2 O2D2 -152.0(19) . . . . ?
C4D C3D S1D2 O2D2 25(2) . . . . ?
S1D1 C3D S1D2 O2D2 39(4) . . . . ?
C2D C3D S1D2 O1D2 82.8(19) . . . . ?
C4D C3D S1D2 O1D2 -100(2) . . . . ?
S1D1 C3D S1D2 O1D2 -87(4) . . . . ?
N1X C1X C2X C3X -1.6(14) . . . . ?
C1X C2X C3X C4X 0.8(13) . . . . ?
C2X C3X C4X C5X 1.3(11) . . . . ?
C2X C3X C4X C11X -179.9(8) . . . . ?
C3X C4X C5X N1X -3.1(11) . . . . ?
C11X C4X C5X N1X 178.0(8) . . . . ?
C3X C4X C5X C10X 177.5(7) . . . . ?
C11X C4X C5X C10X -1.4(11) . . . . ?
N2X C6X C7X C8X 1.6(12) . . . . ?
C6X C7X C8X C9X -0.9(12) . . . . ?
C7X C8X C9X C10X -1.4(12) . . . . ?
C7X C8X C9X C12X -179.0(8) . . . . ?
C8X C9X C10X N2X 3.1(11) . . . . ?
C12X C9X C10X N2X -179.3(7) . . . . ?
C8X C9X C10X C5X -177.3(7) . . . . ?
C12X C9X C10X C5X 0.3(12) . . . . ?
N1X C5X C10X N2X 1.0(10) . . . . ?
C4X C5X C10X N2X -179.6(7) . . . . ?
N1X C5X C10X C9X -178.6(7) . . . . ?
C4X C5X C10X C9X 0.9(11) . . . . ?
C5X C4X C11X C12X 0.8(13) . . . . ?
C3X C4X C11X C12X -178.0(8) . . . . ?
C4X C11X C12X C9X 0.4(13) . . . . ?
C10X C9X C12X C11X -0.9(12) . . . . ?
C8X C9X C12X C11X 176.6(8) . . . . ?
C2X C1X N1X C5X 0.1(12) . . . . ?
C4X C5X N1X C1X 2.4(11) . . . . ?
C10X C5X N1X C1X -178.2(7) . . . . ?
C7X C6X N2X C10X 0.1(12) . . . . ?
C9X C10X N2X C6X -2.6(12) . . . . ?
C5X C10X N2X C6X 177.9(7) . . . . ?
C5Y N1Y C1Y C2Y -0.3(16) . . . . ?
N1Y C1Y C2Y C3Y -0.6(18) . . . . ?
C1Y C2Y C3Y C4Y 1.7(17) . . . . ?
C2Y C3Y C4Y C5Y -1.8(15) . . . . ?
C2Y C3Y C4Y C11Y 179.7(11) . . . . ?
C1Y N1Y C5Y C4Y 0.2(15) . . . . ?
C1Y N1Y C5Y C10Y 179.5(10) . . . . ?
C3Y C4Y C5Y N1Y 0.9(15) . . . . ?
C11Y C4Y C5Y N1Y 179.5(11) . . . . ?
C3Y C4Y C5Y C10Y -178.5(10) . . . . ?
C11Y C4Y C5Y C10Y 0.1(15) . . . . ?
C10Y N2Y C6Y C7Y -1.4(16) . . . . ?
N2Y C6Y C7Y C8Y 0.4(16) . . . . ?
C6Y C7Y C8Y C9Y 0.8(16) . . . . ?
C7Y C8Y C9Y C10Y -1.0(15) . . . . ?
C7Y C8Y C9Y C12Y 179.7(11) . . . . ?
C6Y N2Y C10Y C9Y 1.2(14) . . . . ?
C6Y N2Y C10Y C5Y -178.6(11) . . . . ?
C8Y C9Y C10Y N2Y -0.1(14) . . . . ?
C12Y C9Y C10Y N2Y 179.3(10) . . . . ?
C8Y C9Y C10Y C5Y 179.7(11) . . . . ?
C12Y C9Y C10Y C5Y -0.9(17) . . . . ?
N1Y C5Y C10Y N2Y 0.3(14) . . . . ?
C4Y C5Y C10Y N2Y 179.7(9) . . . . ?
N1Y C5Y C10Y C9Y -179.5(10) . . . . ?
C4Y C5Y C10Y C9Y -0.1(16) . . . . ?
C5Y C4Y C11Y C12Y 0.9(16) . . . . ?
C3Y C4Y C11Y C12Y 179.4(10) . . . . ?
C4Y C11Y C12Y C9Y -2.0(16) . . . . ?
C8Y C9Y C12Y C11Y -178.8(11) . . . . ?
C10Y C9Y C12Y C11Y 1.9(16) . . . . ?
C5W N1W C1W C2W 0.0 . . . . ?
N1W C1W C2W C3W 0.0 . . . . ?
C1W C2W C3W C4W 0.0 . . . . ?
C2W C3W C4W C5W 0.0 . . . . ?
C2W C3W C4W C11W 176(3) . . . . ?
C3W C4W C5W C10W 178(3) . . . . ?
C11W C4W C5W C10W 2(4) . . . . ?
C3W C4W C5W N1W 0.0 . . . . ?
C11W C4W C5W N1W -176(3) . . . . ?
C1W N1W C5W C10W -178(3) . . . . ?
C1W N1W C5W C4W 0.0 . . . . ?
C10W N2W C6W C7W 0.0 . . . . ?
N2W C6W C7W C8W 0.0 . . . . ?
C6W C7W C8W C9W 0.0 . . . . ?
C7W C8W C9W C10W 0.0 . . . . ?
C7W C8W C9W C12W 176(7) . . . . ?
C4W C5W C10W C9W -4(2) . . . . ?
N1W C5W C10W C9W 174(2) . . . . ?
C4W C5W C10W N2W 178(3) . . . . ?
N1W C5W C10W N2W -4(5) . . . . ?
C8W C9W C10W C5W -178(5) . . . . ?
C12W C9W C10W C5W 6(4) . . . . ?
C8W C9W C10W N2W 0.0 . . . . ?
C12W C9W C10W N2W -176(7) . . . . ?
C6W N2W C10W C5W 178(5) . . . . ?
C6W N2W C10W C9W 0.0 . . . . ?
C3W C4W C11W C12W -178(3) . . . . ?
C5W C4W C11W C12W -2(5) . . . . ?
C4W C11W C12W C9W 4(7) . . . . ?
C10W C9W C12W C11W -6(7) . . . . ?
C8W C9W C12W C11W 178(4) . . . . ?
N1Z C1Z C2Z C3Z 0.0(14) . . . . ?
C1Z C2Z C3Z C4Z 0.8(13) . . . . ?
C2Z C3Z C4Z C5Z -1.2(12) . . . . ?
C2Z C3Z C4Z C11Z 178.3(8) . . . . ?
C3Z C4Z C5Z N1Z 1.0(12) . . . . ?
C11Z C4Z C5Z N1Z -178.6(8) . . . . ?
C3Z C4Z C5Z C10Z 179.5(7) . . . . ?
C11Z C4Z C5Z C10Z 0.0(11) . . . . ?
N2Z C6Z C7Z C8Z -0.5(13) . . . . ?
C6Z C7Z C8Z C9Z 0.9(12) . . . . ?
C7Z C8Z C9Z C10Z -0.6(11) . . . . ?
C7Z C8Z C9Z C12Z 180.0(8) . . . . ?
C8Z C9Z C10Z N2Z 0.0(11) . . . . ?
C12Z C9Z C10Z N2Z 179.4(7) . . . . ?
C8Z C9Z C10Z C5Z -177.2(7) . . . . ?
C12Z C9Z C10Z C5Z 2.2(11) . . . . ?
N1Z C5Z C10Z N2Z -0.5(11) . . . . ?
C4Z C5Z C10Z N2Z -179.1(7) . . . . ?
N1Z C5Z C10Z C9Z 176.7(7) . . . . ?
C4Z C5Z C10Z C9Z -2.0(11) . . . . ?
C3Z C4Z C11Z C12Z -177.8(8) . . . . ?
C5Z C4Z C11Z C12Z 1.7(13) . . . . ?
C4Z C11Z C12Z C9Z -1.5(13) . . . . ?
C10Z C9Z C12Z C11Z -0.5(12) . . . . ?
C8Z C9Z C12Z C11Z 178.9(8) . . . . ?
C2Z C1Z N1Z C5Z -0.3(12) . . . . ?
C4Z C5Z N1Z C1Z -0.2(11) . . . . ?
C10Z C5Z N1Z C1Z -178.8(7) . . . . ?
C7Z C6Z N2Z C10Z -0.2(12) . . . . ?
C9Z C10Z N2Z C6Z 0.4(11) . . . . ?
C5Z C10Z N2Z C6Z 177.6(7) . . . . ?
N1V C1V C2V C3V 1.1(14) . . . . ?
C1V C2V C3V C4V 0.2(14) . . . . ?
C2V C3V C4V C5V -0.8(13) . . . . ?
C2V C3V C4V C11V 179.9(9) . . . . ?
C3V C4V C5V N1V 0.2(12) . . . . ?
C11V C4V C5V N1V 179.5(7) . . . . ?
C3V C4V C5V C10V -179.5(8) . . . . ?
C11V C4V C5V C10V -0.1(12) . . . . ?
N2V C6V C7V C8V -0.7(14) . . . . ?
C6V C7V C8V C9V -0.1(13) . . . . ?
C7V C8V C9V C10V 0.6(12) . . . . ?
C7V C8V C9V C12V -178.8(8) . . . . ?
C8V C9V C10V N2V -0.4(12) . . . . ?
C12V C9V C10V N2V 179.0(7) . . . . ?
C8V C9V C10V C5V 179.9(7) . . . . ?
C12V C9V C10V C5V -0.8(12) . . . . ?
N1V C5V C10V N2V 1.0(11) . . . . ?
C4V C5V C10V N2V -179.4(7) . . . . ?
N1V C5V C10V C9V -179.2(7) . . . . ?
C4V C5V C10V C9V 0.4(11) . . . . ?
C5V C4V C11V C12V 0.2(12) . . . . ?
C3V C4V C11V C12V 179.5(8) . . . . ?
C4V C11V C12V C9V -0.6(13) . . . . ?
C8V C9V C12V C11V -179.8(9) . . . . ?
C10V C9V C12V C11V 0.9(13) . . . . ?
C2V C1V N1V C5V -1.8(14) . . . . ?
C4V C5V N1V C1V 1.1(12) . . . . ?
C10V C5V N1V C1V -179.2(8) . . . . ?
C7V C6V N2V C10V 0.9(13) . . . . ?
C9V C10V N2V C6V -0.3(12) . . . . ?
C5V C10V N2V C6V 179.4(7) . . . . ?
N1U C1U C2U C3U 2.2(14) . . . . ?
C1U C2U C3U C4U -0.5(14) . . . . ?
C2U C3U C4U C11U 178.0(9) . . . . ?
C2U C3U C4U C5U -0.9(13) . . . . ?
C3U C4U C5U N1U 0.7(12) . . . . ?
C11U C4U C5U N1U -178.2(8) . . . . ?
C3U C4U C5U C10U -178.5(8) . . . . ?
C11U C4U C5U C10U 2.5(12) . . . . ?
N2U C6U C7U C8U -0.4(16) . . . . ?
C6U C7U C8U C9U -1.0(14) . . . . ?
C7U C8U C9U C10U 2.3(13) . . . . ?
C7U C8U C9U C12U -178.0(9) . . . . ?
C8U C9U C10U N2U -2.4(13) . . . . ?
C12U C9U C10U N2U 177.9(8) . . . . ?
C8U C9U C10U C5U -179.9(8) . . . . ?
C12U C9U C10U C5U 0.4(12) . . . . ?
N1U C5U C10U N2U 1.0(12) . . . . ?
C4U C5U C10U N2U -179.7(8) . . . . ?
N1U C5U C10U C9U 178.7(8) . . . . ?
C4U C5U C10U C9U -2.0(12) . . . . ?
C3U C4U C11U C12U 179.7(9) . . . . ?
C5U C4U C11U C12U -1.4(14) . . . . ?
C4U C11U C12U C9U -0.2(15) . . . . ?
C8U C9U C12U C11U -178.9(9) . . . . ?
C10U C9U C12U C11U 0.7(13) . . . . ?
C2U C1U N1U C5U -2.3(14) . . . . ?
C10U C5U N1U C1U -179.9(8) . . . . ?
C4U C5U N1U C1U 0.9(13) . . . . ?
C7U C6U N2U C10U 0.4(15) . . . . ?
C9U C10U N2U C6U 1.0(13) . . . . ?
C5U C10U N2U C6U 178.6(8) . . . . ?

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
C2A H2A O3A2 0.95 2.41 2.87(5) 109.6 .
O4A H4A1 O4D 0.84 1.81 2.628(7) 163.5 7_566
O4B H4B1 O4C 0.84 1.87 2.686(8) 163.6 .
O4C H4C1 O4D 0.84 1.68 2.477(7) 158.7 .
C1X H1X O2D1 0.95 2.61 3.20(2) 120.7 4_556
C1X H1X O1D2 0.95 2.41 3.02(3) 121.7 4_556
C2X H2X O3D1 0.95 2.66 3.558(13) 157.8 4_556
C6X H6X O5W 0.95 2.53 3.388(11) 150.9 .
N2X H2X1 O3C 0.88 1.97 2.772(9) 151.3 .
N2Y H2YN O13W 0.88 1.85 2.679(14) 155.5 .
C6Y H6Y O2C 0.95 2.30 3.155(14) 149.6 .
C7Y H7Y O3C 0.95 2.62 3.325(14) 131.4 .
N2W H2W1 O14W 0.88 1.89 2.75(5) 166.9 .
C6W H6W O2W 0.95 2.53 3.37(3) 147.8 .
C6Z H6Z O1C 0.95 2.45 3.244(10) 141.2 4_546
C7Z H7Z O5W 0.95 2.57 3.212(11) 125.3 .
N2Z H2Z1 O1W 0.88 1.91 2.705(9) 150.0 .
C1V H1V O15W 0.95 2.65 3.52(2) 152.3 3_455
N1V H1V1 O3W 0.88 1.91 2.734(10) 154.5 .
C1U H1U O3B1 0.95 2.62 3.427(14) 142.4 7_566
C1U H1U O9W 0.95 2.59 3.157(14) 118.6 3_545
N1U H1U1 O4W 0.88 1.97 2.800(11) 157.4 3_545
O1S H1S O2A1 0.84 1.96 2.690(13) 144.7 .
O1S H1S O2A2 0.84 2.49 3.12(6) 133.1 .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        72.04
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_s4a12_pen
_database_code_depnum_ccdc_archive 'CCDC 1437842'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H36 O32 S8 11,5-, 11,5(C12 H9 N2 +), 24H2 O'
_chemical_formula_sum            'C388 H375 N46 O112 S16'
_chemical_formula_weight         7987.31

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   14.8749(4)
_cell_length_b                   20.9698(8)
_cell_length_c                   30.2225(9)
_cell_angle_alpha                97.318(3)
_cell_angle_beta                 99.924(2)
_cell_angle_gamma                95.529(3)
_cell_volume                     9142.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17165
_cell_measurement_theta_min      3.4185
_cell_measurement_theta_max      71.3157

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4177.0
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_T_max  0.6747
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67527
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         71.38
_reflns_number_total             34692
_reflns_number_gt                26688
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1648P)²+20.0671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         34692
_refine_ls_number_parameters     3170
_refine_ls_number_restraints     1074
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2607
_refine_ls_wR_factor_gt          0.2460
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2815(2) 0.14409(18) 0.08587(12) 0.0271(7) Uani 1 1 d . . .
C1B C 0.2014(3) -0.04268(18) 0.14032(12) 0.0271(7) Uani 1 1 d . . .
C1C C 0.4761(3) -0.02318(19) 0.23582(12) 0.0283(8) Uani 1 1 d . . .
C1D C 0.6193(2) 0.16702(18) 0.31073(12) 0.0258(7) Uani 1 1 d . . .
C1E C 0.7128(2) 0.35842(17) 0.41832(12) 0.0255(7) Uani 1 1 d . . .
C1F C 0.7798(2) 0.54607(17) 0.36390(12) 0.0264(7) Uani 1 1 d . . .
C1G C 0.4960(3) 0.52637(18) 0.26979(12) 0.0291(8) Uani 1 1 d . . .
C1H C 0.3599(3) 0.33410(19) 0.19605(13) 0.0316(8) Uani 1 1 d . . .
C2A C 0.2374(3) 0.13805(18) 0.04111(13) 0.0285(8) Uani 1 1 d . . .
H2A H 0.2594 0.1654 0.0215 0.034 Uiso 1 1 calc R . .
C2B C 0.1919(3) -0.1039(2) 0.11435(13) 0.0318(8) Uani 1 1 d . . .
H2B H 0.1490 -0.1135 0.0865 0.038 Uiso 1 1 calc R . .
C2C C 0.5455(3) -0.0554(2) 0.22030(12) 0.0326(8) Uani 1 1 d . B .
H2C H 0.5365 -0.1012 0.2125 0.039 Uiso 1 1 calc R . .
C2D C 0.6432(2) 0.12002(18) 0.33774(12) 0.0260(7) Uani 1 1 d . . .
H2D H 0.6442 0.0769 0.3239 0.031 Uiso 1 1 calc R . .
C2E C 0.7621(2) 0.36251(17) 0.46195(12) 0.0259(7) Uani 1 1 d . . .
H2E H 0.7430 0.3344 0.4818 0.031 Uiso 1 1 calc R . .
C2F C 0.7874(3) 0.60614(17) 0.39082(12) 0.0268(7) Uani 1 1 d . . .
H2F H 0.8321 0.6158 0.4180 0.032 Uiso 1 1 calc R . .
C2G C 0.4233(3) 0.55788(18) 0.28032(13) 0.0313(8) Uani 1 1 d . C .
H2G H 0.4307 0.6038 0.2863 0.038 Uiso 1 1 calc R . .
C2H C 0.3311(3) 0.3795(2) 0.16905(13) 0.0323(8) Uani 1 1 d . . .
H2H H 0.3263 0.4220 0.1828 0.039 Uiso 1 1 calc R . .
C3A C 0.1611(3) 0.09219(19) 0.02456(12) 0.0279(7) Uani 1 1 d . . .
C3B C 0.2452(3) -0.1506(2) 0.12911(13) 0.0331(8) Uani 1 1 d . A .
C3C C 0.6266(3) -0.0212(2) 0.21627(12) 0.0364(9) Uani 1 1 d . . .
C3D C 0.6658(2) 0.13537(17) 0.38465(12) 0.0243(7) Uani 1 1 d . . .
C3E C 0.8397(3) 0.40785(17) 0.47694(13) 0.0275(7) Uani 1 1 d . . .
C3F C 0.7302(3) 0.65235(18) 0.37845(12) 0.0278(7) Uani 1 1 d . . .
C3G C 0.3395(3) 0.5235(2) 0.28230(13) 0.0337(8) Uani 1 1 d . . .
C3H C 0.3090(3) 0.3638(2) 0.12216(13) 0.0318(8) Uani 1 1 d . D .
C4A C 0.1305(3) 0.05116(18) 0.05280(12) 0.0280(7) Uani 1 1 d . . .
H4A H 0.0788 0.0196 0.0411 0.034 Uiso 1 1 calc R . .
C4B C 0.3087(3) -0.13734(19) 0.16975(13) 0.0308(8) Uani 1 1 d . . .
H4B H 0.3451 -0.1696 0.1793 0.037 Uiso 1 1 calc R . .
C4C C 0.6424(3) 0.0461(2) 0.22820(12) 0.0321(8) Uani 1 1 d . B .
H4C H 0.6992 0.0691 0.2258 0.039 Uiso 1 1 calc R . .
C4D C 0.6610(2) 0.19827(17) 0.40535(12) 0.0240(7) Uani 1 1 d . . .
H4D H 0.6746 0.2084 0.4375 0.029 Uiso 1 1 calc R . .
C4E C 0.8656(2) 0.45070(17) 0.44840(13) 0.0267(7) Uani 1 1 d . . .
H4E H 0.9175 0.4824 0.4592 0.032 Uiso 1 1 calc R . .
C4F C 0.6649(3) 0.63855(17) 0.33844(12) 0.0261(7) Uani 1 1 d . . .
H4F H 0.6262 0.6702 0.3301 0.031 Uiso 1 1 calc R . .
C4G C 0.3282(3) 0.4561(2) 0.27301(14) 0.0371(9) Uani 1 1 d . C .
H4G H 0.2710 0.4326 0.2742 0.044 Uiso 1 1 calc R . .
C4H C 0.3198(3) 0.3030(2) 0.10123(13) 0.0322(8) Uani 1 1 d . . .
H4H H 0.3066 0.2931 0.0690 0.039 Uiso 1 1 calc R . .
C5A C 0.1734(2) 0.05515(18) 0.09773(12) 0.0268(7) Uani 1 1 d . . .
C5B C 0.3190(2) -0.07674(18) 0.19636(12) 0.0276(7) Uani 1 1 d . . .
C5C C 0.5750(3) 0.0793(2) 0.24354(12) 0.0296(8) Uani 1 1 d . . .
C5D C 0.6367(2) 0.24592(17) 0.37931(12) 0.0248(7) Uani 1 1 d . . .
C5E C 0.8173(2) 0.44810(17) 0.40472(13) 0.0260(7) Uani 1 1 d . . .
C5F C 0.6554(3) 0.57932(17) 0.31051(12) 0.0257(7) Uani 1 1 d . . .
C5G C 0.3991(3) 0.42315(19) 0.26212(13) 0.0335(8) Uani 1 1 d . . .
C5H C 0.3502(2) 0.25620(19) 0.12748(13) 0.0295(8) Uani 1 1 d . . .
C6A C 0.2483(2) 0.10370(18) 0.11488(12) 0.0263(7) Uani 1 1 d . . .
C6B C 0.2657(2) -0.02902(18) 0.18152(12) 0.0258(7) Uani 1 1 d . . .
C6C C 0.4913(2) 0.04459(18) 0.24616(11) 0.0254(7) Uani 1 1 d . B .
C6D C 0.6193(2) 0.23041(17) 0.33186(12) 0.0256(7) Uani 1 1 d . . .
C6E C 0.7414(2) 0.39973(17) 0.38889(12) 0.0249(7) Uani 1 1 d . . .
C6F C 0.7133(2) 0.53239(17) 0.32332(12) 0.0259(7) Uani 1 1 d . . .
C6G C 0.4835(3) 0.45819(19) 0.26094(12) 0.0312(8) Uani 1 1 d . C .
C6H C 0.3648(3) 0.27098(18) 0.17448(13) 0.0297(8) Uani 1 1 d . . .
C7A C 0.1383(2) 0.00725(18) 0.12667(12) 0.0269(7) Uani 1 1 d . . .
H7A1 H 0.1263 0.0321 0.1547 0.032 Uiso 1 1 calc R . .
H7A2 H 0.0789 -0.0161 0.1098 0.032 Uiso 1 1 calc R . .
C7B C 0.3874(3) -0.06150(18) 0.24025(12) 0.0288(8) Uani 1 1 d . . .
H7B1 H 0.4014 -0.1026 0.2513 0.035 Uiso 1 1 calc R . .
H7B2 H 0.3596 -0.0366 0.2633 0.035 Uiso 1 1 calc R . .
C7C C 0.5926(3) 0.15148(19) 0.25925(12) 0.0310(8) Uani 1 1 d . B .
H7C1 H 0.5366 0.1714 0.2488 0.037 Uiso 1 1 calc R . .
H7C2 H 0.6426 0.1705 0.2454 0.037 Uiso 1 1 calc R . .
C7D C 0.6248(2) 0.31187(18) 0.40291(13) 0.0270(7) Uani 1 1 d . . .
H7D1 H 0.5968 0.3058 0.4298 0.032 Uiso 1 1 calc R . .
H7D2 H 0.5811 0.3320 0.3820 0.032 Uiso 1 1 calc R . .
C7E C 0.8466(2) 0.49710(18) 0.37516(13) 0.0279(7) Uani 1 1 d . . .
H7E1 H 0.8562 0.4731 0.3463 0.034 Uiso 1 1 calc R . .
H7E2 H 0.9065 0.5212 0.3908 0.034 Uiso 1 1 calc R . .
C7F C 0.5857(3) 0.56521(18) 0.26677(12) 0.0293(8) Uani 1 1 d . . .
H7F1 H 0.6135 0.5412 0.2433 0.035 Uiso 1 1 calc R . .
H7F2 H 0.5720 0.6068 0.2566 0.035 Uiso 1 1 calc R . .
C7G C 0.3846(3) 0.3506(2) 0.24748(13) 0.0369(9) Uani 1 1 d . C .
H7G1 H 0.3346 0.3310 0.2611 0.044 Uiso 1 1 calc R . .
H7G2 H 0.4413 0.3320 0.2587 0.044 Uiso 1 1 calc R . .
C7H C 0.3675(3) 0.19170(19) 0.10354(13) 0.0302(8) Uani 1 1 d . . .
H7H1 H 0.3978 0.1997 0.0777 0.036 Uiso 1 1 calc R . .
H7H2 H 0.4104 0.1718 0.1249 0.036 Uiso 1 1 calc R . .
S1A S 0.10577(6) 0.08587(5) -0.03269(3) 0.0306(2) Uani 1 1 d . . .
O1A O 0.0174(2) 0.11041(18) -0.03238(11) 0.0482(8) Uani 1 1 d . . .
O2A O 0.1653(2) 0.12320(15) -0.05544(9) 0.0387(7) Uani 1 1 d . . .
O3A O 0.0914(2) 0.01694(15) -0.05090(9) 0.0412(7) Uani 1 1 d . . .
O4A O 0.29189(18) 0.11294(12) 0.15872(8) 0.0290(5) Uani 1 1 d . . .
S1B S 0.22986(8) -0.23101(5) 0.09998(4) 0.0434(3) Uani 1 1 d . . .
O1B1 O 0.1963(6) -0.2233(4) 0.0500(3) 0.053(3) Uani 0.57(2) 1 d P A 1
O2B1 O 0.1644(10) -0.2656(4) 0.1175(5) 0.068(4) Uani 0.57(2) 1 d P A 1
O3B1 O 0.3185(8) -0.2524(8) 0.1011(6) 0.049(3) Uani 0.57(2) 1 d P A 1
O1B2 O 0.1506(11) -0.2401(5) 0.0663(4) 0.058(5) Uani 0.43(2) 1 d P A 2
O2B2 O 0.2100(9) -0.2747(4) 0.1367(4) 0.041(3) Uani 0.43(2) 1 d P A 2
O3B2 O 0.3160(17) -0.2438(12) 0.0917(10) 0.082(8) Uani 0.43(2) 1 d P A 2
O4B O 0.27473(18) 0.02940(12) 0.20680(8) 0.0266(5) Uani 1 1 d . . .
H4B1 H 0.3143 0.0305 0.2304 0.040 Uiso 1 1 calc R . .
S1C1 S 0.7103(6) -0.0733(9) 0.2000(3) 0.0334(16) Uani 0.50(4) 1 d P B 1
O1C1 O 0.6682(10) -0.1400(10) 0.1879(5) 0.043(3) Uani 0.50(4) 1 d PU B 1
O2C1 O 0.7360(7) -0.0462(12) 0.1607(3) 0.036(3) Uani 0.50(4) 1 d P B 1
O3C1 O 0.7876(17) -0.0634(15) 0.2381(7) 0.053(6) Uani 0.50(4) 1 d P B 1
S1C2 S 0.7191(7) -0.0528(8) 0.1971(3) 0.0307(17) Uani 0.50(4) 1 d P B 2
O1C2 O 0.6836(11) -0.1207(9) 0.1811(6) 0.040(3) Uani 0.50(4) 1 d PU B 2
O2C2 O 0.7443(8) -0.0169(12) 0.1610(3) 0.042(3) Uani 0.50(4) 1 d PU B 2
O3C2 O 0.7902(19) -0.0426(9) 0.2371(8) 0.044(4) Uani 0.50(4) 1 d PU B 2
O4C O 0.42513(18) 0.07833(13) 0.25996(8) 0.0290(5) Uani 1 1 d . . .
S1D S 0.70561(6) 0.07837(4) 0.41951(3) 0.02656(19) Uani 1 1 d . . .
O1D O 0.68612(19) 0.01547(12) 0.39031(9) 0.0298(6) Uani 1 1 d . . .
O2D O 0.6557(2) 0.08160(14) 0.45667(9) 0.0354(6) Uani 1 1 d . . .
O3D O 0.80385(19) 0.09879(14) 0.43404(9) 0.0342(6) Uani 1 1 d . . .
O4D O 0.5981(2) 0.27574(13) 0.30418(9) 0.0332(6) Uani 1 1 d . . .
H4D1 H 0.6244 0.3123 0.3170 0.050 Uiso 1 1 calc R . .
S1E S 0.90081(6) 0.41374(4) 0.53310(3) 0.0286(2) Uani 1 1 d . . .
O1E O 0.84350(19) 0.37745(14) 0.55781(9) 0.0354(6) Uani 1 1 d . . .
O2E O 0.98791(19) 0.38719(14) 0.53083(10) 0.0387(7) Uani 1 1 d . . .
O3E O 0.91863(19) 0.48259(13) 0.55117(9) 0.0325(6) Uani 1 1 d . . .
O4E O 0.69315(18) 0.39138(12) 0.34609(9) 0.0288(5) Uani 1 1 d . . .
S1F S 0.74685(6) 0.73196(4) 0.40797(3) 0.0286(2) Uani 1 1 d . . .
O1F O 0.7957(2) 0.72901(13) 0.45384(9) 0.0355(6) Uani 1 1 d . . .
O2F O 0.8012(2) 0.77034(14) 0.38313(11) 0.0405(7) Uani 1 1 d . . .
O3F O 0.65597(19) 0.75220(13) 0.40797(9) 0.0339(6) Uani 1 1 d . . .
O4F O 0.70623(18) 0.47492(12) 0.29712(9) 0.0285(5) Uani 1 1 d . . .
H4F1 H 0.6644 0.4731 0.2743 0.043 Uiso 1 1 calc R . .
S1G S 0.2424(2) 0.56790(15) 0.28839(13) 0.0287(6) Uani 0.732(9) 1 d P C 1
O1G O 0.2769(5) 0.6218(3) 0.3251(2) 0.0324(12) Uani 0.732(9) 1 d P C 1
O2G O 0.2165(3) 0.5922(2) 0.24540(14) 0.0411(13) Uani 0.732(9) 1 d P C 1
O3G O 0.1715(3) 0.5225(2) 0.29759(15) 0.0383(13) Uani 0.732(9) 1 d P C 1
S1G2 S 0.2538(9) 0.5529(8) 0.2965(5) 0.065(4) Uani 0.268(9) 1 d P C 2
O1G2 O 0.281(2) 0.6189(15) 0.3100(9) 0.073(9) Uani 0.268(9) 1 d PU C 2
O2G2 O 0.1844(10) 0.5392(11) 0.2537(6) 0.077(7) Uani 0.268(9) 1 d P C 2
O3G2 O 0.2181(11) 0.5181(9) 0.3313(6) 0.071(5) Uani 0.268(9) 1 d P C 2
O4G O 0.5515(2) 0.42482(13) 0.24944(10) 0.0355(6) Uani 1 1 d . . .
S1H S 0.26517(8) 0.42252(6) 0.08989(4) 0.0448(3) Uani 1 1 d . . .
O1H1 O 0.3287(12) 0.4838(8) 0.1072(5) 0.058(3) Uani 0.63(3) 1 d P D 1
O2H1 O 0.2671(8) 0.4030(5) 0.0436(3) 0.038(2) Uani 0.63(3) 1 d P D 1
O3H1 O 0.1754(6) 0.4333(8) 0.1007(4) 0.060(4) Uani 0.63(3) 1 d P D 1
O1H2 O 0.2985(15) 0.4826(12) 0.1130(9) 0.046(4) Uani 0.37(3) 1 d PU D 2
O2H2 O 0.3019(18) 0.4017(11) 0.0469(8) 0.065(5) Uani 0.37(3) 1 d PU D 2
O3H2 O 0.1643(7) 0.3995(8) 0.0804(7) 0.048(4) Uani 0.37(3) 1 d P D 2
O4H O 0.3880(2) 0.22628(14) 0.20241(10) 0.0387(7) Uani 1 1 d . . .
H4H1 H 0.3639 0.1892 0.1895 0.058 Uiso 1 1 calc R . .
N1X N 0.4669(2) 0.37236(16) 0.51788(11) 0.0335(7) Uani 1 1 d D . .
H1XN H 0.4149 0.3601 0.4985 0.040 Uiso 1 1 calc R . .
C1X C 0.4782(3) 0.3503(2) 0.55779(14) 0.0380(9) Uani 1 1 d D . .
H1X H 0.4304 0.3222 0.5650 0.046 Uiso 1 1 calc R . .
C2X C 0.5602(3) 0.3686(2) 0.58888(15) 0.0400(10) Uani 1 1 d D . .
H2X H 0.5690 0.3522 0.6170 0.048 Uiso 1 1 calc R . .
C3X C 0.6278(3) 0.4099(2) 0.57894(14) 0.0380(9) Uani 1 1 d D . .
H3X H 0.6836 0.4224 0.6002 0.046 Uiso 1 1 calc R . .
C4X C 0.6150(3) 0.43438(19) 0.53735(13) 0.0323(8) Uani 1 1 d D . .
C5X C 0.5322(3) 0.41270(18) 0.50602(13) 0.0287(8) Uani 1 1 d D . .
N2X N 0.4393(2) 0.40804(16) 0.43256(11) 0.0308(7) Uani 1 1 d D . .
C6X C 0.4268(3) 0.4278(2) 0.39213(13) 0.0341(8) Uani 1 1 d D . .
H6X H 0.3720 0.4109 0.3711 0.041 Uiso 1 1 calc R . .
C7X C 0.4893(3) 0.4717(2) 0.37891(14) 0.0361(9) Uani 1 1 d D . .
H7X H 0.4767 0.4846 0.3497 0.043 Uiso 1 1 calc R . .
C8X C 0.5692(3) 0.49627(19) 0.40841(13) 0.0330(8) Uani 1 1 d D . .
H8X H 0.6131 0.5257 0.3996 0.040 Uiso 1 1 calc R . .
C9X C 0.5857(3) 0.47758(18) 0.45197(13) 0.0299(8) Uani 1 1 d D . .
C10X C 0.5176(2) 0.43284(17) 0.46212(12) 0.0268(7) Uani 1 1 d D . .
C11X C 0.6809(3) 0.48038(19) 0.52573(14) 0.0334(8) Uani 1 1 d D . .
H11X H 0.7356 0.4965 0.5471 0.040 Uiso 1 1 calc R . .
C12X C 0.6669(3) 0.5015(2) 0.48502(14) 0.0340(8) Uani 1 1 d D . .
H12X H 0.7115 0.5325 0.4782 0.041 Uiso 1 1 calc R . .
N1Q N 0.8598(2) 0.25472(17) 0.22571(12) 0.0354(7) Uani 1 1 d . . .
C1Q C 0.8261(3) 0.2781(2) 0.26156(15) 0.0357(9) Uani 1 1 d . . .
H1Q H 0.7725 0.2549 0.2676 0.043 Uiso 1 1 calc R . .
C2Q C 0.8649(3) 0.3350(2) 0.29094(15) 0.0376(9) Uani 1 1 d . . .
H2Q H 0.8385 0.3494 0.3163 0.045 Uiso 1 1 calc R . .
C3Q C 0.9415(3) 0.3696(2) 0.28258(15) 0.0381(9) Uani 1 1 d . . .
H3Q H 0.9690 0.4082 0.3021 0.046 Uiso 1 1 calc R . .
C4Q C 0.9790(3) 0.34697(19) 0.24446(14) 0.0328(8) Uani 1 1 d . . .
C5Q C 0.9348(3) 0.2891(2) 0.21720(13) 0.0320(8) Uani 1 1 d . . .
N2Q N 0.9332(3) 0.2072(2) 0.15328(13) 0.0507(10) Uani 1 1 d . . .
H2QN H 0.8827 0.1875 0.1592 0.061 Uiso 1 1 calc R . .
C6Q C 0.9698(4) 0.1815(4) 0.11923(19) 0.074(2) Uani 1 1 d . . .
H6Q H 0.9406 0.1418 0.1017 0.089 Uiso 1 1 calc R . .
C7Q C 1.0496(5) 0.2109(4) 0.10833(19) 0.079(2) Uani 1 1 d . . .
H7Q H 1.0755 0.1907 0.0844 0.095 Uiso 1 1 calc R . .
C8Q C 1.0901(4) 0.2694(3) 0.13282(19) 0.0640(16) Uani 1 1 d . . .
H8Q H 1.1432 0.2908 0.1250 0.077 Uiso 1 1 calc R . .
C9Q C 1.0533(3) 0.2978(3) 0.16937(16) 0.0445(10) Uani 1 1 d . . .
C10Q C 0.9734(3) 0.2641(2) 0.17909(14) 0.0376(9) Uani 1 1 d . . .
C11Q C 1.0577(3) 0.3812(2) 0.23316(18) 0.0453(11) Uani 1 1 d . . .
H11Q H 1.0855 0.4210 0.2511 0.054 Uiso 1 1 calc R . .
C12Q C 1.0932(3) 0.3571(2) 0.19674(18) 0.0471(11) Uani 1 1 d . . .
H12Q H 1.1454 0.3805 0.1896 0.056 Uiso 1 1 calc R . .
N1Z N 0.6950(4) 0.2647(3) 0.1265(2) 0.0422(13) Uani 0.687(5) 1 d PDU E 1
C1Z C 0.6325(6) 0.2536(5) 0.1526(3) 0.0554(19) Uani 0.687(5) 1 d PDU E 1
H1Z H 0.5917 0.2145 0.1446 0.066 Uiso 0.687(5) 1 calc PR E 1
C2Z C 0.6238(5) 0.2963(4) 0.1909(3) 0.0561(18) Uani 0.687(5) 1 d PDU E 1
H2Z H 0.5782 0.2859 0.2082 0.067 Uiso 0.687(5) 1 calc PR E 1
C3Z C 0.6810(5) 0.3522(4) 0.2030(3) 0.0552(17) Uani 0.687(5) 1 d PDU E 1
H3Z H 0.6763 0.3811 0.2292 0.066 Uiso 0.687(5) 1 calc PR E 1
C4Z C 0.7463(6) 0.3673(4) 0.1774(3) 0.0430(16) Uani 0.687(5) 1 d PDU E 1
C5Z C 0.7514(4) 0.3212(3) 0.1394(2) 0.0330(13) Uani 0.687(5) 1 d PDU E 1
N2Z N 0.8317(4) 0.2906(3) 0.07968(17) 0.0422(13) Uani 0.687(5) 1 d PDU E 1
H2ZN H 0.7943 0.2542 0.0739 0.051 Uiso 0.687(5) 1 calc PR E 1
C6Z C 0.8948(5) 0.2990(4) 0.0547(2) 0.0513(16) Uani 0.687(5) 1 d PDU E 1
H6Z H 0.8991 0.2660 0.0308 0.062 Uiso 0.687(5) 1 calc PR E 1
C7Z C 0.9529(5) 0.3534(4) 0.0627(3) 0.0531(17) Uani 0.687(5) 1 d PDU E 1
H7Z H 0.9978 0.3581 0.0441 0.064 Uiso 0.687(5) 1 calc PR E 1
C8Z C 0.9506(5) 0.4032(4) 0.0967(3) 0.0497(17) Uani 0.687(5) 1 d PDU E 1
H8Z H 0.9929 0.4415 0.1019 0.060 Uiso 0.687(5) 1 calc PR E 1
C9Z C 0.8804(5) 0.3944(3) 0.1246(2) 0.0422(14) Uani 0.687(5) 1 d PDU E 1
C10Z C 0.8227(4) 0.3363(3) 0.1139(2) 0.0343(12) Uani 0.687(5) 1 d PDU E 1
C11Z C 0.8088(6) 0.4268(4) 0.1876(3) 0.0532(18) Uani 0.687(5) 1 d PDU E 1
H11Z H 0.8057 0.4570 0.2134 0.064 Uiso 0.687(5) 1 calc PR E 1
C12Z C 0.8717(6) 0.4408(4) 0.1615(3) 0.0541(19) Uani 0.687(5) 1 d PDU E 1
H12Z H 0.9095 0.4813 0.1680 0.065 Uiso 0.687(5) 1 calc PR E 1
N1L N 0.7321(5) 0.2822(3) 0.1072(3) 0.060(3) Uani 0.313(5) 1 d PGDU E 2
H1LN H 0.7575 0.2687 0.0840 0.073 Uiso 0.313(5) 1 calc PR E 2
C1L C 0.6573(6) 0.2447(3) 0.1166(3) 0.066(4) Uani 0.313(5) 1 d PGDU E 2
H1L H 0.6336 0.2045 0.0980 0.079 Uiso 0.313(5) 1 calc PR E 2
C2L C 0.6173(5) 0.2659(4) 0.1532(4) 0.054(4) Uani 0.313(5) 1 d PGDU E 2
H2L H 0.5661 0.2402 0.1596 0.065 Uiso 0.313(5) 1 calc PR E 2
C3L C 0.6520(6) 0.3246(4) 0.1805(3) 0.039(3) Uani 0.313(5) 1 d PGDU E 2
H3L H 0.6246 0.3390 0.2055 0.046 Uiso 0.313(5) 1 calc PR E 2
C4L C 0.7268(6) 0.3620(3) 0.1711(3) 0.036(3) Uani 0.313(5) 1 d PGDU E 2
C5L C 0.7669(4) 0.3408(3) 0.1345(3) 0.047(3) Uani 0.313(5) 1 d PGDU E 2
N2L N 0.8818(6) 0.3566(4) 0.0881(3) 0.060(3) Uani 0.313(5) 1 d PGDU E 2
C6L C 0.9566(7) 0.3941(5) 0.0787(3) 0.060(4) Uani 0.313(5) 1 d PGDU E 2
H6L H 0.9838 0.3797 0.0536 0.073 Uiso 0.313(5) 1 calc PR E 2
C7L C 0.9917(7) 0.4526(5) 0.1061(4) 0.068(4) Uani 0.313(5) 1 d PGDU E 2
H7L H 1.0428 0.4782 0.0998 0.082 Uiso 0.313(5) 1 calc PR E 2
C8L C 0.9520(7) 0.4736(5) 0.1429(3) 0.061(3) Uani 0.313(5) 1 d PGDU E 2
H8L H 0.9760 0.5136 0.1617 0.074 Uiso 0.313(5) 1 calc PR E 2
C9L C 0.8772(8) 0.4361(5) 0.1523(4) 0.050(3) Uani 0.313(5) 1 d PGDU E 2
C10L C 0.8421(6) 0.3776(5) 0.1249(3) 0.052(3) Uani 0.313(5) 1 d PGDU E 2
C11L C 0.7626(7) 0.4207(4) 0.1982(3) 0.032(2) Uani 0.313(5) 1 d PDU E 2
H11L H 0.7361 0.4351 0.2235 0.039 Uiso 0.313(5) 1 calc PR E 2
C12L C 0.8369(8) 0.4585(4) 0.1885(3) 0.041(3) Uani 0.313(5) 1 d PDU E 2
H12L H 0.8598 0.4992 0.2066 0.049 Uiso 0.313(5) 1 calc PR E 2
N1V N 0.5975(9) 0.4100(6) 0.0836(4) 0.049(2) Uani 0.34 1 d PDU F 1
H1VN H 0.5910 0.3737 0.0646 0.059 Uiso 0.34 1 calc PR F 1
C1V C 0.5438(10) 0.4163(7) 0.1150(5) 0.043(3) Uani 0.34 1 d PDU F 1
H1V H 0.4995 0.3816 0.1173 0.052 Uiso 0.34 1 calc PR F 1
C2V C 0.5545(11) 0.4754(7) 0.1447(5) 0.045(3) Uani 0.34 1 d PDU F 1
H2V H 0.5159 0.4806 0.1665 0.054 Uiso 0.34 1 calc PR F 1
C3V C 0.6182(10) 0.5245(6) 0.1426(5) 0.041(2) Uani 0.34 1 d PDU F 1
H3V H 0.6245 0.5636 0.1632 0.050 Uiso 0.34 1 calc PR F 1
C4V C 0.6754(10) 0.5186(6) 0.1105(4) 0.040(2) Uani 0.34 1 d PDU F 1
C5V C 0.6608(8) 0.4586(5) 0.0811(4) 0.038(2) Uani 0.34 1 d PDU F 1
N2V N 0.7026(9) 0.3959(5) 0.0170(4) 0.049(3) Uani 0.34 1 d PDU F 1
C6V C 0.7544(10) 0.3893(6) -0.0163(5) 0.053(3) Uani 0.34 1 d PDU F 1
H6V H 0.7441 0.3499 -0.0368 0.064 Uiso 0.34 1 calc PR F 1
C7V C 0.8176(11) 0.4349(7) -0.0213(5) 0.055(3) Uani 0.34 1 d PDU F 1
H7V H 0.8502 0.4282 -0.0455 0.066 Uiso 0.34 1 calc PR F 1
C8V C 0.8373(13) 0.4928(8) 0.0085(5) 0.047(3) Uani 0.34 1 d PDU F 1
H8V H 0.8838 0.5257 0.0058 0.057 Uiso 0.34 1 calc PR F 1
C9V C 0.7838(11) 0.5004(6) 0.0435(5) 0.036(2) Uani 0.34 1 d PDU F 1
C10V C 0.7191(10) 0.4520(5) 0.0469(4) 0.036(2) Uani 0.34 1 d PDU F 1
C11V C 0.7491(9) 0.5666(6) 0.1088(4) 0.037(2) Uani 0.34 1 d PDU F 1
H11V H 0.7612 0.6047 0.1306 0.045 Uiso 0.34 1 calc PR F 1
C12V C 0.8027(9) 0.5590(6) 0.0764(4) 0.037(2) Uani 0.34 1 d PDU F 1
H12V H 0.8513 0.5914 0.0755 0.045 Uiso 0.34 1 calc PR F 1
N1M N 0.6712(8) 0.5009(5) 0.1041(3) 0.0651(18) Uani 0.33 1 d PGDU G 2
C1M C 0.6098(9) 0.4979(6) 0.1338(4) 0.0652(18) Uani 0.33 1 d PGDU G 2
H1M H 0.6097 0.5339 0.1563 0.078 Uiso 0.33 1 calc PR G 2
C2M C 0.5484(9) 0.4424(7) 0.1305(4) 0.0653(18) Uani 0.33 1 d PGDU G 2
H2M H 0.5064 0.4404 0.1508 0.078 Uiso 0.33 1 calc PR G 2
C3M C 0.5485(9) 0.3898(7) 0.0975(5) 0.0653(18) Uani 0.33 1 d PGDU G 2
H3M H 0.5066 0.3518 0.0953 0.078 Uiso 0.33 1 calc PR G 2
C4M C 0.6100(8) 0.3927(5) 0.0678(4) 0.0652(18) Uani 0.33 1 d PGDU G 2
C5M C 0.6713(7) 0.4483(5) 0.0711(3) 0.0650(18) Uani 0.33 1 d PGDU G 2
N2M N 0.7932(10) 0.5066(6) 0.0451(5) 0.0649(18) Uani 0.33 1 d PGDU G 2
H2MN H 0.7943 0.5389 0.0670 0.078 Uiso 0.33 1 calc PR G 2
C6M C 0.8545(9) 0.5107(7) 0.0154(5) 0.0649(18) Uani 0.33 1 d PGDU G 2
H6M H 0.8975 0.5483 0.0187 0.078 Uiso 0.33 1 calc PR G 2
C7M C 0.8527(9) 0.4597(7) -0.0191(4) 0.0649(18) Uani 0.33 1 d PGDU G 2
H7M H 0.8946 0.4625 -0.0394 0.078 Uiso 0.33 1 calc PR G 2
C8M C 0.7897(10) 0.4047(6) -0.0238(4) 0.0649(18) Uani 0.33 1 d PGDU G 2
H8M H 0.7885 0.3698 -0.0474 0.078 Uiso 0.33 1 calc PR G 2
C9M C 0.7285(10) 0.4006(6) 0.0059(5) 0.0650(18) Uani 0.33 1 d PGDU G 2
C10M C 0.7302(11) 0.4516(7) 0.0404(5) 0.0649(18) Uani 0.33 1 d PGDU G 2
C11M C 0.6148(11) 0.3378(6) 0.0375(5) 0.0652(18) Uani 0.33 1 d PDU G 2
H11M H 0.5800 0.2977 0.0384 0.078 Uiso 0.33 1 calc PR G 2
C12M C 0.6717(11) 0.3432(6) 0.0060(5) 0.0652(18) Uani 0.33 1 d PDU G 2
H12M H 0.6723 0.3069 -0.0161 0.078 Uiso 0.33 1 calc PR G 2
N1K N 0.7565(7) 0.5393(6) 0.0849(4) 0.096(4) Uani 0.33 1 d PGDU H 3
H1KN H 0.7922 0.5314 0.0650 0.116 Uiso 0.33 1 calc PR H 3
C1K C 0.7698(9) 0.5989(6) 0.1126(4) 0.101(5) Uani 0.33 1 d PGDU H 3
H1K H 0.8174 0.6311 0.1100 0.122 Uiso 0.33 1 calc PR H 3
C2K C 0.7135(10) 0.6115(5) 0.1441(4) 0.102(5) Uani 0.33 1 d PGDU H 3
H2K H 0.7225 0.6523 0.1630 0.123 Uiso 0.33 1 calc PR H 3
C3K C 0.6438(9) 0.5644(6) 0.1479(4) 0.095(4) Uani 0.33 1 d PGDU H 3
H3K H 0.6053 0.5730 0.1694 0.114 Uiso 0.33 1 calc PR H 3
C4K C 0.6306(8) 0.5048(6) 0.1202(4) 0.087(4) Uani 0.33 1 d PGDU H 3
C5K C 0.6869(6) 0.4922(5) 0.0887(3) 0.089(4) Uani 0.33 1 d PGDU H 3
N2K N 0.7302(8) 0.4212(6) 0.0302(4) 0.100(4) Uani 0.33 1 d PGDU H 3
C6K C 0.7132(11) 0.3641(8) -0.0005(5) 0.106(5) Uani 0.33 1 d PGDU H 3
H6K H 0.7513 0.3567 -0.0223 0.128 Uiso 0.33 1 calc PR H 3
C7K C 0.6406(11) 0.3179(7) 0.0009(6) 0.107(5) Uani 0.33 1 d PGDU H 3
H7K H 0.6290 0.2789 -0.0200 0.128 Uiso 0.33 1 calc PR H 3
C8K C 0.5849(9) 0.3288(7) 0.0329(6) 0.104(5) Uani 0.33 1 d PGDU H 3
H8K H 0.5352 0.2972 0.0339 0.125 Uiso 0.33 1 calc PR H 3
C9K C 0.6019(10) 0.3859(7) 0.0636(6) 0.096(4) Uani 0.33 1 d PGDU H 3
C10K C 0.6746(9) 0.4321(6) 0.0622(5) 0.092(4) Uani 0.33 1 d PGDU H 3
C11K C 0.5630(13) 0.4570(9) 0.1258(7) 0.086(4) Uani 0.33 1 d PDU H 3
H11K H 0.5288 0.4639 0.1494 0.103 Uiso 0.33 1 calc PR H 3
C12K C 0.5470(16) 0.3992(9) 0.0960(8) 0.093(5) Uani 0.33 1 d PDU H 3
H12K H 0.4976 0.3679 0.0977 0.112 Uiso 0.33 1 calc PR H 3
N1W N 0.0443(2) 0.27229(16) 0.35854(11) 0.0312(7) Uani 1 1 d . . .
H1WN H 0.0959 0.2933 0.3548 0.037 Uiso 1 1 calc R . .
C1W C 0.0074(3) 0.2932(2) 0.39404(14) 0.0383(9) Uani 1 1 d . . .
H1W H 0.0379 0.3296 0.4151 0.046 Uiso 1 1 calc R . .
C2W C -0.0741(3) 0.2626(2) 0.40052(14) 0.0386(9) Uani 1 1 d . . .
H2W H -0.1013 0.2788 0.4252 0.046 Uiso 1 1 calc R . .
C3W C -0.1160(3) 0.2084(2) 0.37111(14) 0.0354(9) Uani 1 1 d . . .
H3W H -0.1715 0.1862 0.3759 0.043 Uiso 1 1 calc R . .
C4W C -0.0766(3) 0.18561(19) 0.33386(13) 0.0298(8) Uani 1 1 d . . .
C5W C 0.0049(3) 0.21942(18) 0.32764(12) 0.0273(7) Uani 1 1 d . . .
N2W N 0.1252(2) 0.23545(17) 0.28522(11) 0.0320(7) Uani 1 1 d . . .
C6W C 0.1628(3) 0.2159(2) 0.24958(14) 0.0337(8) Uani 1 1 d . . .
H6W H 0.2174 0.2403 0.2458 0.040 Uiso 1 1 calc R . .
C7W C 0.1259(3) 0.1611(2) 0.21744(14) 0.0358(9) Uani 1 1 d . . .
H7W H 0.1559 0.1486 0.1930 0.043 Uiso 1 1 calc R . .
C8W C 0.0464(3) 0.1261(2) 0.22169(14) 0.0363(9) Uani 1 1 d . . .
H8W H 0.0199 0.0893 0.2000 0.044 Uiso 1 1 calc R . .
C9W C 0.0040(3) 0.14511(18) 0.25878(13) 0.0296(8) Uani 1 1 d . . .
C10W C 0.0473(3) 0.20021(18) 0.28964(12) 0.0275(7) Uani 1 1 d . . .
C11W C -0.1174(3) 0.12956(19) 0.30184(14) 0.0331(8) Uani 1 1 d . . .
H11W H -0.1720 0.1055 0.3061 0.040 Uiso 1 1 calc R . .
C12W C -0.0791(3) 0.11059(19) 0.26570(14) 0.0336(8) Uani 1 1 d . . .
H12W H -0.1077 0.0738 0.2445 0.040 Uiso 1 1 calc R . .
N1U N 0.1281(2) 0.16754(18) 0.42502(11) 0.0355(7) Uani 1 1 d . . .
C1U C 0.0521(3) 0.1374(2) 0.43486(14) 0.0377(9) Uani 1 1 d . . .
H1U H 0.0292 0.1563 0.4603 0.045 Uiso 1 1 calc R . .
C2U C 0.0045(3) 0.0798(2) 0.41002(14) 0.0379(9) Uani 1 1 d . . .
H2U H -0.0493 0.0606 0.4185 0.045 Uiso 1 1 calc R . .
C3U C 0.0359(3) 0.0510(2) 0.37322(15) 0.0355(9) Uani 1 1 d . . .
H3U H 0.0042 0.0117 0.3560 0.043 Uiso 1 1 calc R . .
C4U C 0.1154(2) 0.08042(19) 0.36132(13) 0.0286(8) Uani 1 1 d . . .
C5U C 0.1585(3) 0.13839(19) 0.38855(13) 0.0282(8) Uani 1 1 d . . .
N2U N 0.2822(2) 0.22621(18) 0.40246(12) 0.0386(8) Uani 1 1 d . . .
H2UN H 0.2615 0.2407 0.4270 0.046 Uiso 1 1 calc R . .
C6U C 0.3545(3) 0.2595(2) 0.39254(17) 0.0463(11) Uani 1 1 d . . .
H6U H 0.3829 0.2982 0.4118 0.056 Uiso 1 1 calc R . .
C7U C 0.3893(3) 0.2384(2) 0.35432(16) 0.0417(10) Uani 1 1 d . . .
H7U H 0.4404 0.2628 0.3470 0.050 Uiso 1 1 calc R . .
C8U C 0.3489(3) 0.1816(2) 0.32702(14) 0.0334(8) Uani 1 1 d . . .
H8U H 0.3729 0.1662 0.3010 0.040 Uiso 1 1 calc R . .
C9U C 0.2721(3) 0.14624(18) 0.33771(13) 0.0275(7) Uani 1 1 d . . .
C10U C 0.2384(3) 0.17059(18) 0.37630(12) 0.0277(7) Uani 1 1 d . . .
C11U C 0.1522(3) 0.0560(2) 0.32283(13) 0.0326(8) Uani 1 1 d . . .
H11U H 0.1235 0.0164 0.3049 0.039 Uiso 1 1 calc R . .
C12U C 0.2259(3) 0.08696(19) 0.31106(13) 0.0306(8) Uani 1 1 d . . .
H12U H 0.2475 0.0694 0.2849 0.037 Uiso 1 1 calc R . .
N1T N 0.2645(2) 0.08673(17) 0.49373(13) 0.0366(8) Uani 1 1 d . . .
H1TN H 0.3085 0.1187 0.4956 0.044 Uiso 1 1 calc R . .
C1T C 0.2090(3) 0.0880(2) 0.52361(15) 0.0394(9) Uani 1 1 d . . .
H1T H 0.2176 0.1243 0.5469 0.047 Uiso 1 1 calc R . .
C2T C 0.1386(3) 0.0386(2) 0.52238(14) 0.0379(9) Uani 1 1 d . . .
H2T H 0.1003 0.0413 0.5445 0.045 Uiso 1 1 calc R . .
C3T C 0.1250(3) -0.0138(2) 0.48900(15) 0.0390(9) Uani 1 1 d . . .
H3T H 0.0775 -0.0481 0.4877 0.047 Uiso 1 1 calc R . .
C4T C 0.1831(3) -0.01602(19) 0.45646(13) 0.0329(8) Uani 1 1 d . . .
C5T C 0.2525(3) 0.03524(19) 0.46023(13) 0.0312(8) Uani 1 1 d . . .
N2T N 0.3823(2) 0.08420(19) 0.43330(14) 0.0427(9) Uani 1 1 d . . .
C6T C 0.4390(3) 0.0816(3) 0.40418(19) 0.0501(12) Uani 1 1 d . . .
H6T H 0.4864 0.1166 0.4075 0.060 Uiso 1 1 calc R . .
C7T C 0.4338(3) 0.0305(3) 0.36858(18) 0.0535(13) Uani 1 1 d . . .
H7T H 0.4765 0.0308 0.3486 0.064 Uiso 1 1 calc R . .
C8T C 0.3659(3) -0.0192(3) 0.36360(15) 0.0515(13) Uani 1 1 d . . .
H8T H 0.3606 -0.0543 0.3397 0.062 Uiso 1 1 calc R . .
C9T C 0.3027(3) -0.0196(2) 0.39361(13) 0.0371(9) Uani 1 1 d . . .
C10T C 0.3148(3) 0.0337(2) 0.42829(14) 0.0331(8) Uani 1 1 d . . .
C11T C 0.1726(3) -0.0693(2) 0.42062(15) 0.0445(11) Uani 1 1 d . . .
H11T H 0.1250 -0.1040 0.4179 0.053 Uiso 1 1 calc R . .
C12T C 0.2306(3) -0.0704(2) 0.39045(15) 0.0467(11) Uani 1 1 d . . .
H12T H 0.2226 -0.1060 0.3667 0.056 Uiso 1 1 calc R . .
N1R N 0.3796(2) 0.13282(18) 0.66980(13) 0.0382(8) Uani 1 1 d . . .
C1R C 0.3560(3) 0.1572(2) 0.70830(16) 0.0441(10) Uani 1 1 d . . .
H1R H 0.3011 0.1382 0.7158 0.053 Uiso 1 1 calc R . .
C2R C 0.4078(3) 0.2096(2) 0.73869(17) 0.0478(11) Uani 1 1 d . . .
H2R H 0.3876 0.2254 0.7657 0.057 Uiso 1 1 calc R . .
C3R C 0.4874(3) 0.2375(2) 0.72897(17) 0.0466(11) Uani 1 1 d . . .
H3R H 0.5243 0.2720 0.7497 0.056 Uiso 1 1 calc R . .
C4R C 0.5146(3) 0.2148(2) 0.68786(16) 0.0396(10) Uani 1 1 d . . .
C5R C 0.4575(3) 0.1612(2) 0.66003(15) 0.0368(9) Uani 1 1 d . . .
N2R N 0.4330(2) 0.08363(16) 0.59179(12) 0.0358(7) Uani 1 1 d . . .
H2RN H 0.3857 0.0649 0.6012 0.043 Uiso 1 1 calc R . .
C6R C 0.4521(3) 0.0589(2) 0.55229(15) 0.0398(9) Uani 1 1 d . . .
H6R H 0.4140 0.0222 0.5347 0.048 Uiso 1 1 calc R . .
C7R C 0.5265(3) 0.0858(2) 0.53654(17) 0.0459(11) Uani 1 1 d . . .
H7R H 0.5396 0.0680 0.5082 0.055 Uiso 1 1 calc R . .
C8R C 0.5818(3) 0.1389(2) 0.56254(18) 0.0474(11) Uani 1 1 d . . .
H8R H 0.6335 0.1577 0.5521 0.057 Uiso 1 1 calc R . .
C9R C 0.5618(3) 0.1652(2) 0.60456(17) 0.0414(10) Uani 1 1 d . . .
C10R C 0.4837(3) 0.13687(19) 0.61839(15) 0.0349(9) Uani 1 1 d . . .
C11R C 0.5944(3) 0.2422(2) 0.67377(18) 0.0478(11) Uani 1 1 d . . .
H11R H 0.6328 0.2771 0.6932 0.057 Uiso 1 1 calc R . .
C12R C 0.6173(3) 0.2202(2) 0.63386(18) 0.0472(11) Uani 1 1 d . . .
H12R H 0.6697 0.2408 0.6249 0.057 Uiso 1 1 calc R . .
N1Y N 0.5538(2) 0.08935(17) 0.07782(11) 0.0339(7) Uani 1 1 d . . .
C1Y C 0.5429(4) 0.0674(2) 0.11623(15) 0.0431(10) Uani 1 1 d . . .
H1Y H 0.5908 0.0793 0.1420 0.052 Uiso 1 1 calc R . .
C2Y C 0.4654(4) 0.0280(2) 0.12073(16) 0.0489(12) Uani 1 1 d . . .
H2Y H 0.4607 0.0144 0.1492 0.059 Uiso 1 1 calc R . .
C3Y C 0.3959(4) 0.0087(2) 0.08403(18) 0.0480(12) Uani 1 1 d . . .
H3Y H 0.3430 -0.0187 0.0867 0.058 Uiso 1 1 calc R . .
C4Y C 0.4036(3) 0.0298(2) 0.04260(15) 0.0358(9) Uani 1 1 d . . .
C5Y C 0.4845(3) 0.06997(19) 0.04166(13) 0.0304(8) Uani 1 1 d . . .
N2Y N 0.5749(3) 0.12930(17) -0.00213(12) 0.0397(8) Uani 1 1 d . . .
H2YN H 0.6182 0.1377 0.0224 0.048 Uiso 1 1 calc R . .
C6Y C 0.5905(5) 0.1529(3) -0.03942(17) 0.0584(14) Uani 1 1 d . . .
H6Y H 0.6477 0.1774 -0.0394 0.070 Uiso 1 1 calc R . .
C7Y C 0.5244(5) 0.1417(3) -0.07744(18) 0.0688(18) Uani 1 1 d . . .
H7Y H 0.5346 0.1596 -0.1038 0.083 Uiso 1 1 calc R . .
C8Y C 0.4428(5) 0.1046(3) -0.07803(16) 0.0626(16) Uani 1 1 d . . .
H8Y H 0.3971 0.0967 -0.1049 0.075 Uiso 1 1 calc R . .
C9Y C 0.4262(3) 0.0780(2) -0.03881(14) 0.0416(10) Uani 1 1 d . . .
C10Y C 0.4959(3) 0.0932(2) -0.00004(13) 0.0337(8) Uani 1 1 d . . .
C11Y C 0.3344(3) 0.0131(2) 0.00215(18) 0.0475(11) Uani 1 1 d . . .
H11Y H 0.2805 -0.0150 0.0024 0.057 Uiso 1 1 calc R . .
C12Y C 0.3455(3) 0.0372(2) -0.03679(17) 0.0492(12) Uani 1 1 d . . .
H12Y H 0.2983 0.0264 -0.0630 0.059 Uiso 1 1 calc R . .
N1P N 1.0105(2) 0.80877(16) 0.34793(11) 0.0317(7) Uani 1 1 d . . .
H1PN H 0.9771 0.8411 0.3491 0.038 Uiso 1 1 calc R . .
C1P C 1.0118(3) 0.7698(2) 0.37984(14) 0.0376(9) Uani 1 1 d . . .
H1P H 0.9766 0.7772 0.4030 0.045 Uiso 1 1 calc R . .
C2P C 1.0639(4) 0.7191(2) 0.37933(15) 0.0445(11) Uani 1 1 d . . .
H2P H 1.0654 0.6920 0.4023 0.053 Uiso 1 1 calc R . .
C3P C 1.1138(3) 0.7078(2) 0.34541(16) 0.0410(10) Uani 1 1 d . . .
H3P H 1.1496 0.6727 0.3448 0.049 Uiso 1 1 calc R . .
C4P C 1.1115(3) 0.7489(2) 0.31136(15) 0.0358(9) Uani 1 1 d . . .
C5P C 1.0588(3) 0.80011(19) 0.31394(14) 0.0322(8) Uani 1 1 d . . .
N2P N 0.9996(2) 0.89218(16) 0.28545(12) 0.0338(7) Uani 1 1 d . . .
C6P C 0.9929(3) 0.9302(2) 0.25342(16) 0.0396(9) Uani 1 1 d . . .
H6P H 0.9552 0.9640 0.2557 0.048 Uiso 1 1 calc R . .
C7P C 1.0383(3) 0.9235(2) 0.21647(17) 0.0459(11) Uani 1 1 d . . .
H7P H 1.0315 0.9523 0.1946 0.055 Uiso 1 1 calc R . .
C8P C 1.0925(3) 0.8750(2) 0.21217(18) 0.0468(11) Uani 1 1 d . . .
H8P H 1.1240 0.8701 0.1874 0.056 Uiso 1 1 calc R . .
C9P C 1.1015(3) 0.8321(2) 0.24484(16) 0.0391(9) Uani 1 1 d . . .
C10P C 1.0524(3) 0.84387(19) 0.28073(14) 0.0329(8) Uani 1 1 d . . .
C11P C 1.1598(3) 0.7390(2) 0.27454(18) 0.0435(10) Uani 1 1 d . . .
H11P H 1.1954 0.7039 0.2722 0.052 Uiso 1 1 calc R . .
C12P C 1.1548(3) 0.7796(2) 0.24286(19) 0.0475(11) Uani 1 1 d . . .
H12P H 1.1878 0.7728 0.2188 0.057 Uiso 1 1 calc R . .
N1O N 1.0224(3) 0.38391(19) 0.78054(15) 0.0451(9) Uani 1 1 d . . .
C1O C 1.0156(4) 0.4226(3) 0.7494(2) 0.0536(12) Uani 1 1 d . . .
H1O H 0.9794 0.4573 0.7524 0.064 Uiso 1 1 calc R . .
C2O C 1.0597(4) 0.4148(3) 0.7118(2) 0.0611(14) Uani 1 1 d . . .
H2O H 1.0529 0.4439 0.6902 0.073 Uiso 1 1 calc R . .
C3O C 1.1126(3) 0.3653(3) 0.70633(18) 0.0510(12) Uani 1 1 d . . .
H3O H 1.1436 0.3603 0.6814 0.061 Uiso 1 1 calc R . .
C4O C 1.1198(3) 0.3221(2) 0.73829(16) 0.0413(10) Uani 1 1 d . . .
C5O C 1.0728(3) 0.3344(2) 0.77467(15) 0.0383(9) Uani 1 1 d . . .
N2O N 1.0335(3) 0.3007(2) 0.84282(13) 0.0440(9) Uani 1 1 d . . .
H2ON H 1.0025 0.3342 0.8450 0.053 Uiso 1 1 calc R . .
C6O C 1.0344(4) 0.2615(3) 0.87435(16) 0.0544(13) Uani 1 1 d . . .
H6O H 1.0014 0.2699 0.8983 0.065 Uiso 1 1 calc R . .
C7O C 1.0828(4) 0.2091(3) 0.87232(18) 0.0597(14) Uani 1 1 d . . .
H7O H 1.0847 0.1817 0.8951 0.072 Uiso 1 1 calc R . .
C8O C 1.1286(4) 0.1967(3) 0.83695(17) 0.0527(13) Uani 1 1 d . . .
H8O H 1.1615 0.1602 0.8351 0.063 Uiso 1 1 calc R . .
C9O C 1.1273(3) 0.2374(2) 0.80358(15) 0.0416(10) Uani 1 1 d . . .
C10O C 1.0783(3) 0.2909(2) 0.80756(14) 0.0391(9) Uani 1 1 d . . .
C11O C 1.1697(3) 0.2680(2) 0.73479(16) 0.0447(11) Uani 1 1 d . . .
H11O H 1.2010 0.2605 0.7101 0.054 Uiso 1 1 calc R . .
C12O C 1.1737(3) 0.2268(2) 0.76614(16) 0.0441(10) Uani 1 1 d . . .
H12O H 1.2075 0.1908 0.7632 0.053 Uiso 1 1 calc R . .
N1N N 0.3343(3) 0.31578(19) 0.96747(15) 0.0477(16) Uani 0.50 1 d PGDU I -1
H1NN H 0.3139 0.3350 0.9907 0.057 Uiso 0.50 1 calc PR I -1
C1N C 0.2962(4) 0.2535(2) 0.9474(2) 0.057(3) Uani 0.50 1 d PGDU I -1
H1N H 0.2481 0.2316 0.9589 0.068 Uiso 0.50 1 calc PR I -1
C2N C 0.3284(4) 0.22311(18) 0.91069(16) 0.057(2) Uani 0.50 1 d PGDU I -1
H2N H 0.3023 0.1805 0.8970 0.069 Uiso 0.50 1 calc PR I -1
C3N C 0.3987(4) 0.2551(2) 0.89398(17) 0.057(2) Uani 0.50 1 d PGDU I -1
H3N H 0.4207 0.2343 0.8689 0.069 Uiso 0.50 1 calc PR I -1
C4N C 0.4368(4) 0.3174(2) 0.91401(19) 0.0549(19) Uani 0.50 1 d PGDU I -1
C5N C 0.4046(3) 0.34776(16) 0.95075(13) 0.0475(17) Uani 0.50 1 d PGDU I -1
N2N N 0.4108(3) 0.44038(18) 1.00737(14) 0.0481(16) Uani 0.50 1 d PGDU I -1
C6N C 0.4492(5) 0.5026(2) 1.02754(19) 0.062(3) Uani 0.50 1 d PGDU I -1
H6N H 0.4260 0.5238 1.0521 0.074 Uiso 0.50 1 calc PR I -1
C7N C 0.5215(5) 0.5338(2) 1.0118(2) 0.062(2) Uani 0.50 1 d PGDU I -1
H7N H 0.5478 0.5763 1.0256 0.075 Uiso 0.50 1 calc PR I -1
C8N C 0.5555(4) 0.5027(2) 0.9759(2) 0.056(3) Uani 0.50 1 d PGDU I -1
H8N H 0.6050 0.5240 0.9651 0.067 Uiso 0.50 1 calc PR I -1
C9N C 0.5171(3) 0.4405(2) 0.95570(18) 0.0534(18) Uani 0.50 1 d PGDU I -1
C10N C 0.4448(3) 0.40935(18) 0.97144(16) 0.0475(17) Uani 0.50 1 d PGDU I -1
C11N C 0.5087(6) 0.3485(3) 0.8978(3) 0.059(2) Uani 0.50 1 d PDU I -1
H11N H 0.5301 0.3279 0.8725 0.070 Uiso 0.50 1 calc PR I -1
C12N C 0.5491(5) 0.4099(3) 0.9189(2) 0.059(2) Uani 0.50 1 d PDU I -1
H12N H 0.5988 0.4310 0.9082 0.070 Uiso 0.50 1 calc PR I -1
O1W O 0.8947(2) 0.88754(15) 0.37492(10) 0.0366(6) Uani 1 1 d . . .
H1W1 H 0.857(4) 0.856(3) 0.3764(17) 0.044 Uiso 1 1 d . . .
H1W2 H 0.866(4) 0.913(3) 0.3616(18) 0.044 Uiso 1 1 d . . .
O2W O 0.8717(2) 0.59930(15) 0.52418(11) 0.0374(6) Uani 1 1 d . . .
H2W1 H 0.878(4) 0.561(3) 0.5326(18) 0.045 Uiso 1 1 d . . .
H2W2 H 0.911(4) 0.602(3) 0.5114(19) 0.045 Uiso 1 1 d . . .
O3W O 0.8154(2) -0.01935(15) 0.33294(11) 0.0387(7) Uani 1 1 d . . .
H3W1 H 0.769(4) -0.016(3) 0.3455(18) 0.046 Uiso 1 1 d . . .
H3W2 H 0.792(4) -0.026(3) 0.306(2) 0.046 Uiso 1 1 d . . .
O4W O 0.1273(3) -0.09607(17) -0.01846(12) 0.0453(8) Uani 1 1 d . . .
H4W1 H 0.119(4) -0.057(3) -0.0304(19) 0.054 Uiso 1 1 d . . .
H4W2 H 0.088(4) -0.107(3) -0.005(2) 0.054 Uiso 1 1 d . . .
O5W O 1.0166(2) 0.25850(17) 0.51521(13) 0.0491(8) Uani 1 1 d D . .
H5W1 H 1.013(4) 0.2979(11) 0.520(2) 0.059 Uiso 1 1 d D . .
H5W2 H 1.0731(15) 0.261(3) 0.5231(19) 0.059 Uiso 1 1 d D . .
O6W O 0.7223(2) 0.67739(15) 0.52199(11) 0.0376(6) Uani 1 1 d . . .
H6W1 H 0.756(4) 0.641(3) 0.5269(17) 0.045 Uiso 1 1 d . . .
H6W2 H 0.738(4) 0.692(3) 0.4968(18) 0.045 Uiso 1 1 d . . .
O7W O 0.7444(2) 0.15854(16) 0.05461(13) 0.0521(8) Uani 1 1 d . . .
O8W O 0.8598(3) 0.18040(18) 0.51734(12) 0.0526(9) Uani 1 1 d . . .
H8W1 H 0.912(4) 0.205(3) 0.512(2) 0.063 Uiso 1 1 d . . .
H8W2 H 0.842(4) 0.150(3) 0.491(2) 0.063 Uiso 1 1 d . . .
O9W O 0.0754(3) -0.38180(19) 0.12309(14) 0.0622(10) Uani 1 1 d . . .
O10W O 0.7301(3) 0.25461(17) 0.54513(13) 0.0515(8) Uani 1 1 d D . .
H1WW H 0.753(4) 0.2935(13) 0.551(2) 0.062 Uiso 1 1 d D . .
H2WW H 0.768(3) 0.233(3) 0.536(2) 0.062 Uiso 1 1 d D . .
O11W O 0.3854(2) 0.20462(18) 0.50489(12) 0.0538(9) Uani 1 1 d . . .
O12W O 0.7703(3) 0.12308(17) 0.14346(12) 0.0559(9) Uani 1 1 d . . .
O13W O 0.1961(3) 0.3548(2) 0.3554(2) 0.0780(13) Uani 1 1 d D . .
H5WW H 0.204(5) 0.355(3) 0.3872(8) 0.094 Uiso 1 1 d D . .
H6WW H 0.175(5) 0.390(2) 0.355(2) 0.094 Uiso 1 1 d D . .
O14W O 0.1142(5) 0.4623(2) 0.36463(17) 0.0857(16) Uani 1 1 d D . .
H7WW H 0.063(3) 0.485(3) 0.367(3) 0.103 Uiso 1 1 d D . .
H8WW H 0.146(4) 0.492(3) 0.356(3) 0.103 Uiso 1 1 d D . .
O15W O 0.9039(4) 0.0179(2) 0.14465(14) 0.0925(19) Uani 1 1 d D . .
H5W3 H 0.852(4) -0.005(4) 0.150(3) 0.111 Uiso 1 1 d D . .
H5W4 H 0.900(5) 0.006(4) 0.1181(9) 0.111 Uiso 1 1 d D . .
O16W O 0.5589(4) 0.2506(4) 0.48987(18) 0.116(2) Uani 1 1 d D . .
H6W3 H 0.561(7) 0.2049(13) 0.487(4) 0.139 Uiso 1 1 d D . .
H6W4 H 0.518(5) 0.249(4) 0.506(3) 0.139 Uiso 1 1 d D . .
O17W O 0.3310(4) 0.6762(3) 0.1990(2) 0.116(2) Uani 1 1 d . . .
O18W O 0.5645(6) 0.4051(4) 0.8369(3) 0.113(3) Uani 0.80 1 d P J 1
O19W O -0.1008(7) -0.3476(5) 0.0181(3) 0.102(3) Uani 0.60 1 d P K 2
O20W O 0.1804(10) 0.3225(5) 0.9723(4) 0.099(4) Uani 0.50 1 d P L 1
O21W O 0.0002(5) -0.2393(3) 0.0237(2) 0.0798(16) Uani 0.80 1 d P M 1
O22W O 0.1205(5) -0.4812(3) 0.1642(2) 0.0707(17) Uani 0.70 1 d P N 1
O23W O 0.987(3) 0.4136(17) -0.0378(11) 0.087(9) Uani 0.15 1 d PU O 2
O24W O 0.2218(13) -0.4401(8) 0.1719(5) 0.128(7) Uani 0.40 1 d P P 2
O25W O 0.2906(10) 0.2325(7) 0.9502(4) 0.126(5) Uani 0.60 1 d P Q 2
O26W O 0.5304(11) 0.3169(11) 0.8952(7) 0.076(6) Uani 0.25 1 d P R 2
O27W O 0.8724(14) 0.2629(8) 0.0234(5) 0.089(5) Uani 0.30 1 d P S 2
O28W O 0.7527(16) 0.6281(10) 0.1058(7) 0.094(7) Uani 0.25 1 d P T 2
O29W O -0.0503(13) -0.2513(11) -0.0059(9) 0.105(9) Uani 0.25 1 d P U 2
O30W O 0.3521(6) 0.2492(5) 0.8707(3) 0.074(2) Uani 0.50 1 d P V 2
O31W O 0.4186(12) 0.3085(7) 1.0129(5) 0.083(5) Uani 0.30 1 d P W 2
O32W O 0.6045(18) 0.2811(10) 0.0276(7) 0.076(7) Uani 0.20 1 d P X 1
O33W O 0.570(2) 0.3041(15) -0.0176(11) 0.135(10) Uani 0.25 1 d PU X 1
O34W O 0.850(4) 0.478(3) 0.004(2) 0.119(19) Uani 0.15 1 d PU Y 3


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A C2A 1.382(5) . ?
C1A C6A 1.409(5) . ?
C1A C7H 1.517(5) . ?
C1B C2B 1.398(5) . ?
C1B C6B 1.412(5) . ?
C1B C7A 1.522(5) . ?
C1C C6C 1.403(5) . ?
C1C C2C 1.404(5) . ?
C1C C7B 1.512(5) . ?
C1D C2D 1.392(5) . ?
C1D C6D 1.400(5) . ?
C1D C7C 1.522(5) . ?
C1E C2E 1.382(5) . ?
C1E C6E 1.406(5) . ?
C1E C7D 1.520(5) . ?
C1F C2F 1.394(5) . ?
C1F C6F 1.415(5) . ?
C1F C7E 1.527(5) . ?
C1G C2G 1.384(6) . ?
C1G C6G 1.409(5) . ?
C1G C7F 1.518(5) . ?
C1H C2H 1.384(6) . ?
C1H C6H 1.414(5) . ?
C1H C7G 1.520(5) . ?
C2A C3A 1.390(5) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.390(6) . ?
C2B H2B 0.9500 . ?
C2C C3C 1.375(6) . ?
C2C H2C 0.9500 . ?
C2D C3D 1.387(5) . ?
C2D H2D 0.9500 . ?
C2E C3E 1.393(5) . ?
C2E H2E 0.9500 . ?
C2F C3F 1.396(5) . ?
C2F H2F 0.9500 . ?
C2G C3G 1.393(6) . ?
C2G H2G 0.9500 . ?
C2H C3H 1.387(5) . ?
C2H H2H 0.9500 . ?
C3A C4A 1.386(5) . ?
C3A S1A 1.766(4) . ?
C3B C4B 1.393(6) . ?
C3B S1B 1.775(4) . ?
C3C C4C 1.399(6) . ?
C3C S1C2 1.740(9) . ?
C3C S1C1 1.826(12) . ?
C3D C4D 1.400(5) . ?
C3D S1D 1.771(4) . ?
C3E C4E 1.394(5) . ?
C3E S1E 1.765(4) . ?
C3F C4F 1.393(5) . ?
C3F S1F 1.763(4) . ?
C3G C4G 1.393(6) . ?
C3G S1G2 1.572(14) . ?
C3G S1G 1.818(5) . ?
C3H C4H 1.386(6) . ?
C3H S1H 1.772(4) . ?
C4A C5A 1.385(5) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.395(5) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.386(6) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.387(5) . ?
C4D H4D 0.9500 . ?
C4E C5E 1.381(5) . ?
C4E H4E 0.9500 . ?
C4F C5F 1.390(5) . ?
C4F H4F 0.9500 . ?
C4G C5G 1.381(6) . ?
C4G H4G 0.9500 . ?
C4H C5H 1.399(6) . ?
C4H H4H 0.9500 . ?
C5A C6A 1.412(5) . ?
C5A C7A 1.524(5) . ?
C5B C6B 1.407(5) . ?
C5B C7B 1.504(5) . ?
C5C C6C 1.400(5) . ?
C5C C7C 1.510(5) . ?
C5D C6D 1.402(5) . ?
C5D C7D 1.515(5) . ?
C5E C6E 1.415(5) . ?
C5E C7E 1.524(5) . ?
C5F C6F 1.418(5) . ?
C5F C7F 1.509(5) . ?
C5G C6G 1.401(6) . ?
C5G C7G 1.514(5) . ?
C5H C6H 1.389(5) . ?
C5H C7H 1.518(5) . ?
C6A O4A 1.352(4) . ?
C6B O4B 1.340(4) . ?
C6C O4C 1.359(4) . ?
C6D O4D 1.369(4) . ?
C6E O4E 1.348(4) . ?
C6F O4F 1.340(4) . ?
C6G O4G 1.354(5) . ?
C6H O4H 1.369(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C7F H7F1 0.9900 . ?
C7F H7F2 0.9900 . ?
C7G H7G1 0.9900 . ?
C7G H7G2 0.9900 . ?
C7H H7H1 0.9900 . ?
C7H H7H2 0.9900 . ?
S1A O2A 1.442(3) . ?
S1A O1A 1.460(3) . ?
S1A O3A 1.461(3) . ?
S1B O2B1 1.377(7) . ?
S1B O3B2 1.39(3) . ?
S1B O1B2 1.400(10) . ?
S1B O3B1 1.431(13) . ?
S1B O1B1 1.541(9) . ?
S1B O2B2 1.574(9) . ?
O4B H4B1 0.8400 . ?
S1C1 O1C1 1.449(11) . ?
S1C1 O3C1 1.46(2) . ?
S1C1 O2C1 1.471(9) . ?
S1C2 O3C2 1.44(3) . ?
S1C2 O1C2 1.459(10) . ?
S1C2 O2C2 1.483(10) . ?
S1D O2D 1.448(3) . ?
S1D O3D 1.457(3) . ?
S1D O1D 1.464(3) . ?
O4D H4D1 0.8400 . ?
S1E O1E 1.450(3) . ?
S1E O3E 1.459(3) . ?
S1E O2E 1.470(3) . ?
S1F O2F 1.450(3) . ?
S1F O3F 1.457(3) . ?
S1F O1F 1.462(3) . ?
O4F H4F1 0.8400 . ?
S1G O3G 1.438(5) . ?
S1G O2G 1.459(5) . ?
S1G O1G 1.465(7) . ?
S1G2 O1G2 1.39(3) . ?
S1G2 O2G2 1.485(19) . ?
S1G2 O3G2 1.49(2) . ?
S1H O1H2 1.36(2) . ?
S1H O2H1 1.414(9) . ?
S1H O3H1 1.461(6) . ?
S1H O1H1 1.497(16) . ?
S1H O3H2 1.499(10) . ?
S1H O2H2 1.52(2) . ?
O4H H4H1 0.8400 . ?
N1X C1X 1.336(5) . ?
N1X C5X 1.351(5) . ?
N1X H1XN 0.8800 . ?
C1X C2X 1.394(6) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.361(6) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.406(5) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.414(5) . ?
C4X C11X 1.427(6) . ?
C5X C10X 1.430(5) . ?
N2X C6X 1.328(5) . ?
N2X C10X 1.353(5) . ?
C6X C7X 1.389(6) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.367(6) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.409(5) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.413(5) . ?
C9X C12X 1.431(5) . ?
C11X C12X 1.349(6) . ?
C11X H11X 0.9500 . ?
C12X H12X 0.9500 . ?
N1Q C1Q 1.330(6) . ?
N1Q C5Q 1.349(5) . ?
C1Q C2Q 1.402(6) . ?
C1Q H1Q 0.9500 . ?
C2Q C3Q 1.368(6) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.414(6) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.410(6) . ?
C4Q C11Q 1.429(6) . ?
C5Q C10Q 1.437(6) . ?
N2Q C6Q 1.325(7) . ?
N2Q C10Q 1.360(6) . ?
N2Q H2QN 0.8800 . ?
C6Q C7Q 1.394(10) . ?
C6Q H6Q 0.9500 . ?
C7Q C8Q 1.375(10) . ?
C7Q H7Q 0.9500 . ?
C8Q C9Q 1.407(7) . ?
C8Q H8Q 0.9500 . ?
C9Q C10Q 1.417(6) . ?
C9Q C12Q 1.418(7) . ?
C11Q C12Q 1.362(7) . ?
C11Q H11Q 0.9500 . ?
C12Q H12Q 0.9500 . ?
N1Z C1Z 1.340(9) . ?
N1Z C5Z 1.355(8) . ?
C1Z C2Z 1.404(10) . ?
C1Z H1Z 0.9500 . ?
C2Z C3Z 1.350(11) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.381(9) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.423(8) . ?
C4Z C11Z 1.447(10) . ?
C5Z C10Z 1.448(8) . ?
N2Z C6Z 1.314(8) . ?
N2Z C10Z 1.352(7) . ?
N2Z H2ZN 0.8800 . ?
C6Z C7Z 1.331(10) . ?
C6Z H6Z 0.9500 . ?
C7Z C8Z 1.376(10) . ?
C7Z H7Z 0.9500 . ?
C8Z C9Z 1.464(10) . ?
C8Z H8Z 0.9500 . ?
C9Z C10Z 1.388(8) . ?
C9Z C12Z 1.417(9) . ?
C11Z C12Z 1.358(11) . ?
C11Z H11Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
N1L C1L 1.3900 . ?
N1L C5L 1.3900 . ?
N1L H1LN 0.8800 . ?
C1L C2L 1.3900 . ?
C1L H1L 0.9500 . ?
C2L C3L 1.3900 . ?
C2L H2L 0.9500 . ?
C3L C4L 1.3900 . ?
C3L H3L 0.9500 . ?
C4L C5L 1.3900 . ?
C4L C11L 1.3900 . ?
C5L C10L 1.3903 . ?
N2L C6L 1.3900 . ?
N2L C10L 1.3900 . ?
C6L C7L 1.3900 . ?
C6L H6L 0.9500 . ?
C7L C8L 1.3900 . ?
C7L H7L 0.9500 . ?
C8L C9L 1.3900 . ?
C8L H8L 0.9500 . ?
C9L C10L 1.3900 . ?
C9L C12L 1.3901 . ?
C11L C12L 1.3900(10) . ?
C11L H11L 0.9500 . ?
C12L H12L 0.9500 . ?
N1V C5V 1.338(12) . ?
N1V C1V 1.346(13) . ?
N1V H1VN 0.8800 . ?
C1V C2V 1.413(14) . ?
C1V H1V 0.9500 . ?
C2V C3V 1.346(14) . ?
C2V H2V 0.9500 . ?
C3V C4V 1.399(13) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.419(12) . ?
C4V C11V 1.427(13) . ?
C5V C10V 1.462(12) . ?
N2V C10V 1.363(11) . ?
N2V C6V 1.369(14) . ?
C6V C7V 1.316(15) . ?
C6V H6V 0.9500 . ?
C7V C8V 1.390(15) . ?
C7V H7V 0.9500 . ?
C8V C9V 1.431(14) . ?
C8V H8V 0.9500 . ?
C9V C10V 1.354(13) . ?
C9V C12V 1.450(12) . ?
C11V C12V 1.370(13) . ?
C11V H11V 0.9500 . ?
C12V H12V 0.9500 . ?
N1M C1M 1.3900 . ?
N1M C5M 1.3900 . ?
C1M C2M 1.3900 . ?
C1M H1M 0.9500 . ?
C2M C3M 1.3900 . ?
C2M H2M 0.9500 . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9500 . ?
C4M C5M 1.3900 . ?
C4M C11M 1.394(9) . ?
C5M C10M 1.386(7) . ?
N2M C6M 1.3900 . ?
N2M C10M 1.3900 . ?
N2M H2MN 0.8800 . ?
C6M C7M 1.3900 . ?
C6M H6M 0.9500 . ?
C7M C8M 1.3900 . ?
C7M H7M 0.9500 . ?
C8M C9M 1.3900 . ?
C8M H8M 0.9500 . ?
C9M C10M 1.3900 . ?
C9M C12M 1.403(9) . ?
C11M C12M 1.385(9) . ?
C11M H11M 0.9500 . ?
C12M H12M 0.9500 . ?
N1K C1K 1.3900 . ?
N1K C5K 1.3900 . ?
N1K H1KN 0.8800 . ?
C1K C2K 1.3900 . ?
C1K H1K 0.9500 . ?
C2K C3K 1.3900 . ?
C2K H2K 0.9500 . ?
C3K C4K 1.3900 . ?
C3K H3K 0.9500 . ?
C4K C5K 1.3900 . ?
C4K C11K 1.396(9) . ?
C5K C10K 1.384(7) . ?
N2K C6K 1.3900 . ?
N2K C10K 1.3900 . ?
C6K C7K 1.3900 . ?
C6K H6K 0.9500 . ?
C7K C8K 1.3900 . ?
C7K H7K 0.9500 . ?
C8K C9K 1.3900 . ?
C8K H8K 0.9500 . ?
C9K C10K 1.3900 . ?
C9K C12K 1.399(9) . ?
C11K C12K 1.390(9) . ?
C11K H11K 0.9500 . ?
C12K H12K 0.9500 . ?
N1W C1W 1.332(5) . ?
N1W C5W 1.366(5) . ?
N1W H1WN 0.8800 . ?
C1W C2W 1.373(6) . ?
C1W H1W 0.9500 . ?
C2W C3W 1.372(6) . ?
C2W H2W 0.9500 . ?
C3W C4W 1.409(6) . ?
C3W H3W 0.9500 . ?
C4W C5W 1.398(5) . ?
C4W C11W 1.433(6) . ?
C5W C10W 1.436(5) . ?
N2W C6W 1.335(5) . ?
N2W C10W 1.348(5) . ?
C6W C7W 1.405(6) . ?
C6W H6W 0.9500 . ?
C7W C8W 1.365(6) . ?
C7W H7W 0.9500 . ?
C8W C9W 1.412(5) . ?
C8W H8W 0.9500 . ?
C9W C10W 1.412(5) . ?
C9W C12W 1.432(6) . ?
C11W C12W 1.351(6) . ?
C11W H11W 0.9500 . ?
C12W H12W 0.9500 . ?
N1U C1U 1.340(6) . ?
N1U C5U 1.359(5) . ?
C1U C2U 1.393(6) . ?
C1U H1U 0.9500 . ?
C2U C3U 1.372(6) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.404(5) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.406(5) . ?
C4U C11U 1.427(5) . ?
C5U C10U 1.438(5) . ?
N2U C6U 1.325(6) . ?
N2U C10U 1.360(5) . ?
N2U H2UN 0.8800 . ?
C6U C7U 1.385(6) . ?
C6U H6U 0.9500 . ?
C7U C8U 1.379(6) . ?
C7U H7U 0.9500 . ?
C8U C9U 1.408(5) . ?
C8U H8U 0.9500 . ?
C9U C10U 1.405(5) . ?
C9U C12U 1.434(5) . ?
C11U C12U 1.344(6) . ?
C11U H11U 0.9500 . ?
C12U H12U 0.9500 . ?
N1T C1T 1.324(6) . ?
N1T C5T 1.358(5) . ?
N1T H1TN 0.8800 . ?
C1T C2T 1.392(6) . ?
C1T H1T 0.9500 . ?
C2T C3T 1.368(6) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.417(6) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.395(6) . ?
C4T C11T 1.431(6) . ?
C5T C10T 1.449(6) . ?
N2T C6T 1.320(6) . ?
N2T C10T 1.361(5) . ?
C6T C7T 1.405(8) . ?
C6T H6T 0.9500 . ?
C7T C8T 1.354(8) . ?
C7T H7T 0.9500 . ?
C8T C9T 1.414(6) . ?
C8T H8T 0.9500 . ?
C9T C10T 1.406(6) . ?
C9T C12T 1.419(7) . ?
C11T C12T 1.359(7) . ?
C11T H11T 0.9500 . ?
C12T H12T 0.9500 . ?
N1R C1R 1.327(6) . ?
N1R C5R 1.348(6) . ?
C1R C2R 1.407(6) . ?
C1R H1R 0.9500 . ?
C2R C3R 1.364(7) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.412(7) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.420(6) . ?
C4R C11R 1.423(7) . ?
C5R C10R 1.428(6) . ?
N2R C6R 1.328(6) . ?
N2R C10R 1.364(5) . ?
N2R H2RN 0.8800 . ?
C6R C7R 1.378(6) . ?
C6R H6R 0.9500 . ?
C7R C8R 1.382(7) . ?
C7R H7R 0.9500 . ?
C8R C9R 1.411(7) . ?
C8R H8R 0.9500 . ?
C9R C10R 1.406(6) . ?
C9R C12R 1.449(6) . ?
C11R C12R 1.347(7) . ?
C11R H11R 0.9500 . ?
C12R H12R 0.9500 . ?
N1Y C1Y 1.331(5) . ?
N1Y C5Y 1.356(5) . ?
C1Y C2Y 1.388(7) . ?
C1Y H1Y 0.9500 . ?
C2Y C3Y 1.369(8) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.398(7) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.408(6) . ?
C4Y C11Y 1.436(6) . ?
C5Y C10Y 1.438(5) . ?
N2Y C6Y 1.333(6) . ?
N2Y C10Y 1.350(6) . ?
N2Y H2YN 0.8800 . ?
C6Y C7Y 1.357(9) . ?
C6Y H6Y 0.9500 . ?
C7Y C8Y 1.373(9) . ?
C7Y H7Y 0.9500 . ?
C8Y C9Y 1.421(7) . ?
C8Y H8Y 0.9500 . ?
C9Y C10Y 1.405(6) . ?
C9Y C12Y 1.420(7) . ?
C11Y C12Y 1.367(8) . ?
C11Y H11Y 0.9500 . ?
C12Y H12Y 0.9500 . ?
N1P C1P 1.340(5) . ?
N1P C5P 1.356(5) . ?
N1P H1PN 0.8800 . ?
C1P C2P 1.375(6) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.376(7) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.421(6) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.394(6) . ?
C4P C11P 1.430(7) . ?
C5P C10P 1.441(5) . ?
N2P C6P 1.327(5) . ?
N2P C10P 1.351(5) . ?
C6P C7P 1.401(7) . ?
C6P H6P 0.9500 . ?
C7P C8P 1.366(7) . ?
C7P H7P 0.9500 . ?
C8P C9P 1.416(6) . ?
C8P H8P 0.9500 . ?
C9P C10P 1.418(6) . ?
C9P C12P 1.420(7) . ?
C11P C12P 1.358(7) . ?
C11P H11P 0.9500 . ?
C12P H12P 0.9500 . ?
N1O C1O 1.317(7) . ?
N1O C5O 1.352(6) . ?
C1O C2O 1.405(8) . ?
C1O H1O 0.9500 . ?
C2O C3O 1.374(8) . ?
C2O H2O 0.9500 . ?
C3O C4O 1.403(7) . ?
C3O H3O 0.9500 . ?
C4O C5O 1.412(6) . ?
C4O C11O 1.419(7) . ?
C5O C10O 1.429(6) . ?
N2O C6O 1.333(6) . ?
N2O C10O 1.356(6) . ?
N2O H2ON 0.8800 . ?
C6O C7O 1.375(7) . ?
C6O H6O 0.9500 . ?
C7O C8O 1.375(7) . ?
C7O H7O 0.9500 . ?
C8O C9O 1.399(7) . ?
C8O H8O 0.9500 . ?
C9O C10O 1.401(6) . ?
C9O C12O 1.430(6) . ?
C11O C12O 1.360(7) . ?
C11O H11O 0.9500 . ?
C12O H12O 0.9500 . ?
N1N C1N 1.3900 . ?
N1N C5N 1.3900 . ?
N1N H1NN 0.8800 . ?
C1N C2N 1.3900 . ?
C1N H1N 0.9500 . ?
C2N C3N 1.3900 . ?
C2N H2N 0.9500 . ?
C3N C4N 1.3900 . ?
C3N H3N 0.9500 . ?
C4N C5N 1.3900 . ?
C4N C11N 1.3901 . ?
C5N C10N 1.3897 . ?
N2N C6N 1.3900 . ?
N2N C10N 1.3900 . ?
C6N C7N 1.3900 . ?
C6N H6N 0.9500 . ?
C7N C8N 1.3900 . ?
C7N H7N 0.9500 . ?
C8N C9N 1.3900 . ?
C8N H8N 0.9500 . ?
C9N C10N 1.3900 . ?
C9N C12N 1.3906 . ?
C11N C12N 1.3902(10) . ?
C11N H11N 0.9500 . ?
C12N H12N 0.9500 . ?
O1W H1W1 0.84(6) . ?
O1W H1W2 0.82(6) . ?
O2W H2W1 0.89(6) . ?
O2W H2W2 0.75(6) . ?
O3W H3W1 0.85(6) . ?
O3W H3W2 0.82(6) . ?
O4W H4W1 0.94(6) . ?
O4W H4W2 0.80(6) . ?
O5W H5W1 0.83(2) . ?
O5W H5W2 0.83(2) . ?
O6W H6W1 0.96(5) . ?
O6W H6W2 0.91(5) . ?
O8W H8W1 0.93(7) . ?
O8W H8W2 0.93(6) . ?
O10W H1WW 0.84(2) . ?
O10W H2WW 0.83(2) . ?
O13W H5WW 0.946(18) . ?
O13W H6WW 0.83(2) . ?
O14W H7WW 0.940(18) . ?
O14W H8WW 0.83(2) . ?
O15W H5W3 0.915(18) . ?
O15W H5W4 0.80(2) . ?
O16W H6W3 0.955(18) . ?
O16W H6W4 0.84(2) . ?
O32W O33W 1.53(4) . ?

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
C2A C1A C6A 119.6(3) . . ?
C2A C1A C7H 120.7(3) . . ?
C6A C1A C7H 119.6(3) . . ?
C2B C1B C6B 119.2(4) . . ?
C2B C1B C7A 120.9(3) . . ?
C6B C1B C7A 119.7(3) . . ?
C6C C1C C2C 118.2(4) . . ?
C6C C1C C7B 121.9(3) . . ?
C2C C1C C7B 119.9(4) . . ?
C2D C1D C6D 118.6(3) . . ?
C2D C1D C7C 122.1(3) . . ?
C6D C1D C7C 119.3(3) . . ?
C2E C1E C6E 120.0(3) . . ?
C2E C1E C7D 120.1(3) . . ?
C6E C1E C7D 119.9(3) . . ?
C2F C1F C6F 119.0(3) . . ?
C2F C1F C7E 121.5(3) . . ?
C6F C1F C7E 119.3(3) . . ?
C2G C1G C6G 118.4(4) . . ?
C2G C1G C7F 120.1(3) . . ?
C6G C1G C7F 121.5(4) . . ?
C2H C1H C6H 118.0(4) . . ?
C2H C1H C7G 121.6(4) . . ?
C6H C1H C7G 120.4(4) . . ?
C1A C2A C3A 120.4(3) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A H2A 119.8 . . ?
C3B C2B C1B 120.2(4) . . ?
C3B C2B H2B 119.9 . . ?
C1B C2B H2B 119.9 . . ?
C3C C2C C1C 120.5(4) . . ?
C3C C2C H2C 119.8 . . ?
C1C C2C H2C 119.8 . . ?
C3D C2D C1D 120.8(3) . . ?
C3D C2D H2D 119.6 . . ?
C1D C2D H2D 119.6 . . ?
C1E C2E C3E 120.1(3) . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C1F C2F C3F 121.0(3) . . ?
C1F C2F H2F 119.5 . . ?
C3F C2F H2F 119.5 . . ?
C1G C2G C3G 121.3(4) . . ?
C1G C2G H2G 119.4 . . ?
C3G C2G H2G 119.4 . . ?
C1H C2H C3H 120.9(4) . . ?
C1H C2H H2H 119.5 . . ?
C3H C2H H2H 119.5 . . ?
C4A C3A C2A 119.8(3) . . ?
C4A C3A S1A 120.7(3) . . ?
C2A C3A S1A 119.5(3) . . ?
C2B C3B C4B 120.8(4) . . ?
C2B C3B S1B 122.1(3) . . ?
C4B C3B S1B 116.9(3) . . ?
C2C C3C C4C 120.9(4) . . ?
C2C C3C S1C2 126.7(7) . . ?
C4C C3C S1C2 112.3(7) . . ?
C2C C3C S1C1 112.9(6) . . ?
C4C C3C S1C1 125.8(6) . . ?
S1C2 C3C S1C1 14.6(2) . . ?
C2D C3D C4D 119.8(3) . . ?
C2D C3D S1D 121.8(3) . . ?
C4D C3D S1D 118.4(3) . . ?
C2E C3E C4E 119.8(3) . . ?
C2E C3E S1E 119.7(3) . . ?
C4E C3E S1E 120.4(3) . . ?
C4F C3F C2F 119.7(3) . . ?
C4F C3F S1F 117.8(3) . . ?
C2F C3F S1F 122.0(3) . . ?
C2G C3G C4G 119.5(4) . . ?
C2G C3G S1G2 126.4(7) . . ?
C4G C3G S1G2 114.1(7) . . ?
C2G C3G S1G 118.8(3) . . ?
C4G C3G S1G 121.1(3) . . ?
S1G2 C3G S1G 12.8(6) . . ?
C4H C3H C2H 120.5(4) . . ?
C4H C3H S1H 121.0(3) . . ?
C2H C3H S1H 118.5(3) . . ?
C5A C4A C3A 121.5(3) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C3B C4B C5B 120.0(4) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C5C C4C C3C 119.9(4) . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C H4C 120.1 . . ?
C5D C4D C3D 120.6(3) . . ?
C5D C4D H4D 119.7 . . ?
C3D C4D H4D 119.7 . . ?
C5E C4E C3E 121.4(3) . . ?
C5E C4E H4E 119.3 . . ?
C3E C4E H4E 119.3 . . ?
C5F C4F C3F 121.1(3) . . ?
C5F C4F H4F 119.4 . . ?
C3F C4F H4F 119.4 . . ?
C5G C4G C3G 120.8(4) . . ?
C5G C4G H4G 119.6 . . ?
C3G C4G H4G 119.6 . . ?
C3H C4H C5H 120.1(4) . . ?
C3H C4H H4H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C4A C5A C6A 118.4(3) . . ?
C4A C5A C7A 119.1(3) . . ?
C6A C5A C7A 122.5(3) . . ?
C4B C5B C6B 119.5(3) . . ?
C4B C5B C7B 120.8(3) . . ?
C6B C5B C7B 119.7(3) . . ?
C4C C5C C6C 119.1(4) . . ?
C4C C5C C7C 120.8(4) . . ?
C6C C5C C7C 120.1(3) . . ?
C4D C5D C6D 118.8(3) . . ?
C4D C5D C7D 119.1(3) . . ?
C6D C5D C7D 122.1(3) . . ?
C4E C5E C6E 118.5(3) . . ?
C4E C5E C7E 119.6(3) . . ?
C6E C5E C7E 122.0(3) . . ?
C4F C5F C6F 119.0(3) . . ?
C4F C5F C7F 120.8(3) . . ?
C6F C5F C7F 120.1(3) . . ?
C4G C5G C6G 119.2(4) . . ?
C4G C5G C7G 121.1(4) . . ?
C6G C5G C7G 119.4(4) . . ?
C6H C5H C4H 118.7(4) . . ?
C6H C5H C7H 122.5(4) . . ?
C4H C5H C7H 118.8(3) . . ?
O4A C6A C1A 117.4(3) . . ?
O4A C6A C5A 122.5(3) . . ?
C1A C6A C5A 120.1(3) . . ?
O4B C6B C5B 120.1(3) . . ?
O4B C6B C1B 119.6(3) . . ?
C5B C6B C1B 120.2(3) . . ?
O4C C6C C5C 118.1(3) . . ?
O4C C6C C1C 120.6(3) . . ?
C5C C6C C1C 121.4(3) . . ?
O4D C6D C1D 117.0(3) . . ?
O4D C6D C5D 121.7(3) . . ?
C1D C6D C5D 121.2(3) . . ?
O4E C6E C1E 117.3(3) . . ?
O4E C6E C5E 122.7(3) . . ?
C1E C6E C5E 120.1(3) . . ?
O4F C6F C1F 119.2(3) . . ?
O4F C6F C5F 120.6(3) . . ?
C1F C6F C5F 120.2(3) . . ?
O4G C6G C5G 118.1(4) . . ?
O4G C6G C1G 121.0(4) . . ?
C5G C6G C1G 120.8(4) . . ?
O4H C6H C5H 122.2(3) . . ?
O4H C6H C1H 116.4(3) . . ?
C5H C6H C1H 121.4(4) . . ?
C1B C7A C5A 116.3(3) . . ?
C1B C7A H7A1 108.2 . . ?
C5A C7A H7A1 108.2 . . ?
C1B C7A H7A2 108.2 . . ?
C5A C7A H7A2 108.2 . . ?
H7A1 C7A H7A2 107.4 . . ?
C5B C7B C1C 113.2(3) . . ?
C5B C7B H7B1 108.9 . . ?
C1C C7B H7B1 108.9 . . ?
C5B C7B H7B2 108.9 . . ?
C1C C7B H7B2 108.9 . . ?
H7B1 C7B H7B2 107.8 . . ?
C5C C7C C1D 111.6(3) . . ?
C5C C7C H7C1 109.3 . . ?
C1D C7C H7C1 109.3 . . ?
C5C C7C H7C2 109.3 . . ?
C1D C7C H7C2 109.3 . . ?
H7C1 C7C H7C2 108.0 . . ?
C5D C7D C1E 115.0(3) . . ?
C5D C7D H7D1 108.5 . . ?
C1E C7D H7D1 108.5 . . ?
C5D C7D H7D2 108.5 . . ?
C1E C7D H7D2 108.5 . . ?
H7D1 C7D H7D2 107.5 . . ?
C5E C7E C1F 115.9(3) . . ?
C5E C7E H7E1 108.3 . . ?
C1F C7E H7E1 108.3 . . ?
C5E C7E H7E2 108.3 . . ?
C1F C7E H7E2 108.3 . . ?
H7E1 C7E H7E2 107.4 . . ?
C5F C7F C1G 114.9(3) . . ?
C5F C7F H7F1 108.6 . . ?
C1G C7F H7F1 108.6 . . ?
C5F C7F H7F2 108.6 . . ?
C1G C7F H7F2 108.6 . . ?
H7F1 C7F H7F2 107.5 . . ?
C5G C7G C1H 111.0(3) . . ?
C5G C7G H7G1 109.4 . . ?
C1H C7G H7G1 109.4 . . ?
C5G C7G H7G2 109.4 . . ?
C1H C7G H7G2 109.4 . . ?
H7G1 C7G H7G2 108.0 . . ?
C1A C7H C5H 114.2(3) . . ?
C1A C7H H7H1 108.7 . . ?
C5H C7H H7H1 108.7 . . ?
C1A C7H H7H2 108.7 . . ?
C5H C7H H7H2 108.7 . . ?
H7H1 C7H H7H2 107.6 . . ?
O2A S1A O1A 113.1(2) . . ?
O2A S1A O3A 112.73(19) . . ?
O1A S1A O3A 110.0(2) . . ?
O2A S1A C3A 107.28(17) . . ?
O1A S1A C3A 106.83(18) . . ?
O3A S1A C3A 106.48(18) . . ?
O2B1 S1B O3B2 132.2(11) . . ?
O2B1 S1B O1B2 74.9(6) . . ?
O3B2 S1B O1B2 123.6(13) . . ?
O2B1 S1B O3B1 119.6(9) . . ?
O3B2 S1B O3B1 14.4(17) . . ?
O1B2 S1B O3B1 132.5(8) . . ?
O2B1 S1B O1B1 112.5(6) . . ?
O3B2 S1B O1B1 91.9(12) . . ?
O1B2 S1B O1B1 38.2(5) . . ?
O3B1 S1B O1B1 104.9(8) . . ?
O2B1 S1B O2B2 33.3(5) . . ?
O3B2 S1B O2B2 104.7(11) . . ?
O1B2 S1B O2B2 106.8(6) . . ?
O3B1 S1B O2B2 90.5(8) . . ?
O1B1 S1B O2B2 141.5(4) . . ?
O2B1 S1B C3B 106.8(3) . . ?
O3B2 S1B C3B 106.1(10) . . ?
O1B2 S1B C3B 109.5(4) . . ?
O3B1 S1B C3B 108.2(6) . . ?
O1B1 S1B C3B 103.7(3) . . ?
O2B2 S1B C3B 104.5(4) . . ?
C6B O4B H4B1 109.5 . . ?
O1C1 S1C1 O3C1 113.7(10) . . ?
O1C1 S1C1 O2C1 112.1(7) . . ?
O3C1 S1C1 O2C1 111.1(11) . . ?
O1C1 S1C1 C3C 110.3(7) . . ?
O3C1 S1C1 C3C 106.6(9) . . ?
O2C1 S1C1 C3C 102.2(5) . . ?
O3C2 S1C2 O1C2 114.2(9) . . ?
O3C2 S1C2 O2C2 112.3(12) . . ?
O1C2 S1C2 O2C2 113.7(7) . . ?
O3C2 S1C2 C3C 103.7(12) . . ?
O1C2 S1C2 C3C 103.1(7) . . ?
O2C2 S1C2 C3C 108.8(6) . . ?
O2D S1D O3D 113.31(17) . . ?
O2D S1D O1D 112.76(16) . . ?
O3D S1D O1D 112.29(17) . . ?
O2D S1D C3D 107.04(17) . . ?
O3D S1D C3D 104.91(16) . . ?
O1D S1D C3D 105.76(16) . . ?
C6D O4D H4D1 109.5 . . ?
O1E S1E O3E 112.67(18) . . ?
O1E S1E O2E 112.49(18) . . ?
O3E S1E O2E 110.04(17) . . ?
O1E S1E C3E 107.28(17) . . ?
O3E S1E C3E 106.49(16) . . ?
O2E S1E C3E 107.51(18) . . ?
O2F S1F O3F 112.70(18) . . ?
O2F S1F O1F 112.17(18) . . ?
O3F S1F O1F 112.09(17) . . ?
O2F S1F C3F 105.87(17) . . ?
O3F S1F C3F 106.85(17) . . ?
O1F S1F C3F 106.63(17) . . ?
C6F O4F H4F1 109.5 . . ?
O3G S1G O2G 112.9(3) . . ?
O3G S1G O1G 114.5(4) . . ?
O2G S1G O1G 110.3(4) . . ?
O3G S1G C3G 106.5(3) . . ?
O2G S1G C3G 106.0(3) . . ?
O1G S1G C3G 105.9(3) . . ?
O1G2 S1G2 O2G2 112.5(18) . . ?
O1G2 S1G2 O3G2 115.1(16) . . ?
O2G2 S1G2 O3G2 108.4(14) . . ?
O1G2 S1G2 C3G 106.2(16) . . ?
O2G2 S1G2 C3G 102.9(10) . . ?
O3G2 S1G2 C3G 111.2(11) . . ?
O1H2 S1H O2H1 124.3(11) . . ?
O1H2 S1H O3H1 88.1(8) . . ?
O2H1 S1H O3H1 116.1(4) . . ?
O1H2 S1H O1H1 19.8(9) . . ?
O2H1 S1H O1H1 109.7(6) . . ?
O3H1 S1H O1H1 107.5(6) . . ?
O1H2 S1H O3H2 121.0(9) . . ?
O2H1 S1H O3H2 89.0(7) . . ?
O3H1 S1H O3H2 33.8(4) . . ?
O1H1 S1H O3H2 139.2(7) . . ?
O1H2 S1H O2H2 116.9(12) . . ?
O2H1 S1H O2H2 19.7(8) . . ?
O3H1 S1H O2H2 135.8(8) . . ?
O1H1 S1H O2H2 98.8(9) . . ?
O3H2 S1H O2H2 107.3(8) . . ?
O1H2 S1H C3H 108.7(11) . . ?
O2H1 S1H C3H 109.3(5) . . ?
O3H1 S1H C3H 108.0(3) . . ?
O1H1 S1H C3H 105.7(6) . . ?
O3H2 S1H C3H 101.2(4) . . ?
O2H2 S1H C3H 97.9(9) . . ?
C6H O4H H4H1 109.5 . . ?
C1X N1X C5X 122.6(4) . . ?
C1X N1X H1XN 118.7 . . ?
C5X N1X H1XN 118.7 . . ?
N1X C1X C2X 119.8(4) . . ?
N1X C1X H1X 120.1 . . ?
C2X C1X H1X 120.1 . . ?
C3X C2X C1X 120.0(4) . . ?
C3X C2X H2X 120.0 . . ?
C1X C2X H2X 120.0 . . ?
C2X C3X C4X 120.2(4) . . ?
C2X C3X H3X 119.9 . . ?
C4X C3X H3X 119.9 . . ?
C3X C4X C5X 118.0(4) . . ?
C3X C4X C11X 123.1(4) . . ?
C5X C4X C11X 118.9(4) . . ?
N1X C5X C4X 119.3(3) . . ?
N1X C5X C10X 120.1(3) . . ?
C4X C5X C10X 120.6(3) . . ?
C6X N2X C10X 117.3(3) . . ?
N2X C6X C7X 123.7(4) . . ?
N2X C6X H6X 118.2 . . ?
C7X C6X H6X 118.2 . . ?
C8X C7X C6X 119.3(4) . . ?
C8X C7X H7X 120.3 . . ?
C6X C7X H7X 120.3 . . ?
C7X C8X C9X 119.5(4) . . ?
C7X C8X H8X 120.3 . . ?
C9X C8X H8X 120.3 . . ?
C8X C9X C10X 116.7(3) . . ?
C8X C9X C12X 123.1(4) . . ?
C10X C9X C12X 120.2(4) . . ?
N2X C10X C9X 123.5(3) . . ?
N2X C10X C5X 118.3(3) . . ?
C9X C10X C5X 118.2(3) . . ?
C12X C11X C4X 121.2(4) . . ?
C12X C11X H11X 119.4 . . ?
C4X C11X H11X 119.4 . . ?
C11X C12X C9X 120.7(4) . . ?
C11X C12X H12X 119.6 . . ?
C9X C12X H12X 119.6 . . ?
C1Q N1Q C5Q 117.1(4) . . ?
N1Q C1Q C2Q 123.8(4) . . ?
N1Q C1Q H1Q 118.1 . . ?
C2Q C1Q H1Q 118.1 . . ?
C3Q C2Q C1Q 119.1(4) . . ?
C3Q C2Q H2Q 120.4 . . ?
C1Q C2Q H2Q 120.4 . . ?
C2Q C3Q C4Q 119.0(4) . . ?
C2Q C3Q H3Q 120.5 . . ?
C4Q C3Q H3Q 120.5 . . ?
C5Q C4Q C3Q 117.3(4) . . ?
C5Q C4Q C11Q 120.6(4) . . ?
C3Q C4Q C11Q 122.1(4) . . ?
N1Q C5Q C4Q 123.6(4) . . ?
N1Q C5Q C10Q 118.1(4) . . ?
C4Q C5Q C10Q 118.3(4) . . ?
C6Q N2Q C10Q 120.3(5) . . ?
C6Q N2Q H2QN 119.9 . . ?
C10Q N2Q H2QN 119.9 . . ?
N2Q C6Q C7Q 122.2(6) . . ?
N2Q C6Q H6Q 118.9 . . ?
C7Q C6Q H6Q 118.9 . . ?
C8Q C7Q C6Q 118.9(5) . . ?
C8Q C7Q H7Q 120.6 . . ?
C6Q C7Q H7Q 120.6 . . ?
C7Q C8Q C9Q 120.3(6) . . ?
C7Q C8Q H8Q 119.9 . . ?
C9Q C8Q H8Q 119.9 . . ?
C8Q C9Q C10Q 117.4(5) . . ?
C8Q C9Q C12Q 123.1(5) . . ?
C10Q C9Q C12Q 119.5(4) . . ?
N2Q C10Q C9Q 120.9(4) . . ?
N2Q C10Q C5Q 119.0(4) . . ?
C9Q C10Q C5Q 120.1(4) . . ?
C12Q C11Q C4Q 120.4(5) . . ?
C12Q C11Q H11Q 119.8 . . ?
C4Q C11Q H11Q 119.8 . . ?
C11Q C12Q C9Q 121.0(4) . . ?
C11Q C12Q H12Q 119.5 . . ?
C9Q C12Q H12Q 119.5 . . ?
C1Z N1Z C5Z 115.6(6) . . ?
N1Z C1Z C2Z 123.9(8) . . ?
N1Z C1Z H1Z 118.0 . . ?
C2Z C1Z H1Z 118.0 . . ?
C3Z C2Z C1Z 119.3(7) . . ?
C3Z C2Z H2Z 120.3 . . ?
C1Z C2Z H2Z 120.3 . . ?
C2Z C3Z C4Z 119.9(7) . . ?
C2Z C3Z H3Z 120.0 . . ?
C4Z C3Z H3Z 120.0 . . ?
C3Z C4Z C5Z 117.3(7) . . ?
C3Z C4Z C11Z 123.3(7) . . ?
C5Z C4Z C11Z 119.4(7) . . ?
N1Z C5Z C4Z 123.9(6) . . ?
N1Z C5Z C10Z 119.3(5) . . ?
C4Z C5Z C10Z 116.8(6) . . ?
C6Z N2Z C10Z 121.9(6) . . ?
C6Z N2Z H2ZN 119.1 . . ?
C10Z N2Z H2ZN 119.1 . . ?
N2Z C6Z C7Z 120.5(7) . . ?
N2Z C6Z H6Z 119.7 . . ?
C7Z C6Z H6Z 119.7 . . ?
C6Z C7Z C8Z 122.8(7) . . ?
C6Z C7Z H7Z 118.6 . . ?
C8Z C7Z H7Z 118.6 . . ?
C7Z C8Z C9Z 117.1(6) . . ?
C7Z C8Z H8Z 121.4 . . ?
C9Z C8Z H8Z 121.4 . . ?
C10Z C9Z C12Z 120.5(7) . . ?
C10Z C9Z C8Z 116.2(6) . . ?
C12Z C9Z C8Z 123.2(7) . . ?
N2Z C10Z C9Z 121.4(6) . . ?
N2Z C10Z C5Z 116.8(5) . . ?
C9Z C10Z C5Z 121.7(6) . . ?
C12Z C11Z C4Z 122.2(7) . . ?
C12Z C11Z H11Z 118.9 . . ?
C4Z C11Z H11Z 118.9 . . ?
C11Z C12Z C9Z 119.3(7) . . ?
C11Z C12Z H12Z 120.4 . . ?
C9Z C12Z H12Z 120.4 . . ?
C1L N1L C5L 120.0 . . ?
C1L N1L H1LN 120.0 . . ?
C5L N1L H1LN 120.0 . . ?
C2L C1L N1L 120.0 . . ?
C2L C1L H1L 120.0 . . ?
N1L C1L H1L 120.0 . . ?
C1L C2L C3L 120.0 . . ?
C1L C2L H2L 120.0 . . ?
C3L C2L H2L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C5L C4L C3L 120.0 . . ?
C5L C4L C11L 119.3(6) . . ?
C3L C4L C11L 120.7(6) . . ?
C4L C5L N1L 120.0 . . ?
C4L C5L C10L 120.7(6) . . ?
N1L C5L C10L 119.3(6) . . ?
C6L N2L C10L 120.0 . . ?
C7L C6L N2L 120.0 . . ?
C7L C6L H6L 120.0 . . ?
N2L C6L H6L 120.0 . . ?
C8L C7L C6L 120.0 . . ?
C8L C7L H7L 120.0 . . ?
C6L C7L H7L 120.0 . . ?
C9L C8L C7L 120.0 . . ?
C9L C8L H8L 120.0 . . ?
C7L C8L H8L 120.0 . . ?
C8L C9L C10L 120.0 . . ?
C8L C9L C12L 119.3(6) . . ?
C10L C9L C12L 120.7(6) . . ?
C9L C10L N2L 120.0 . . ?
C9L C10L C5L 119.3(6) . . ?
N2L C10L C5L 120.7(6) . . ?
C12L C11L C4L 120.7(6) . . ?
C12L C11L H11L 119.7 . . ?
C4L C11L H11L 119.7 . . ?
C11L C12L C9L 119.3(6) . . ?
C11L C12L H12L 120.3 . . ?
C9L C12L H12L 120.3 . . ?
C5V N1V C1V 120.4(11) . . ?
C5V N1V H1VN 119.8 . . ?
C1V N1V H1VN 119.8 . . ?
N1V C1V C2V 118.8(12) . . ?
N1V C1V H1V 120.6 . . ?
C2V C1V H1V 120.6 . . ?
C3V C2V C1V 121.4(12) . . ?
C3V C2V H2V 119.3 . . ?
C1V C2V H2V 119.3 . . ?
C2V C3V C4V 120.6(11) . . ?
C2V C3V H3V 119.7 . . ?
C4V C3V H3V 119.7 . . ?
C3V C4V C5V 115.8(10) . . ?
C3V C4V C11V 123.5(10) . . ?
C5V C4V C11V 120.6(10) . . ?
N1V C5V C4V 123.1(10) . . ?
N1V C5V C10V 120.5(10) . . ?
C4V C5V C10V 116.4(9) . . ?
C10V N2V C6V 118.0(11) . . ?
C7V C6V N2V 123.3(11) . . ?
C7V C6V H6V 118.4 . . ?
N2V C6V H6V 118.4 . . ?
C6V C7V C8V 120.8(12) . . ?
C6V C7V H7V 119.6 . . ?
C8V C7V H7V 119.6 . . ?
C7V C8V C9V 116.5(12) . . ?
C7V C8V H8V 121.7 . . ?
C9V C8V H8V 121.7 . . ?
C10V C9V C8V 120.1(10) . . ?
C10V C9V C12V 120.6(10) . . ?
C8V C9V C12V 119.2(11) . . ?
C9V C10V N2V 121.2(10) . . ?
C9V C10V C5V 121.9(9) . . ?
N2V C10V C5V 116.9(10) . . ?
C12V C11V C4V 121.5(10) . . ?
C12V C11V H11V 119.3 . . ?
C4V C11V H11V 119.3 . . ?
C11V C12V C9V 118.6(11) . . ?
C11V C12V H12V 120.7 . . ?
C9V C12V H12V 120.7 . . ?
C1M N1M C5M 120.0 . . ?
N1M C1M C2M 120.0 . . ?
N1M C1M H1M 120.0 . . ?
C2M C1M H1M 120.0 . . ?
C3M C2M C1M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C1M C2M H2M 120.0 . . ?
C4M C3M C2M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C3M C4M C11M 119.5(4) . . ?
C5M C4M C11M 120.3(5) . . ?
C10M C5M C4M 119.6(2) . . ?
C10M C5M N1M 120.4(2) . . ?
C4M C5M N1M 120.0 . . ?
C6M N2M C10M 120.0 . . ?
C6M N2M H2MN 120.0 . . ?
C10M N2M H2MN 120.0 . . ?
C7M C6M N2M 120.0 . . ?
C7M C6M H6M 120.0 . . ?
N2M C6M H6M 120.0 . . ?
C6M C7M C8M 120.0 . . ?
C6M C7M H7M 120.0 . . ?
C8M C7M H7M 120.0 . . ?
C9M C8M C7M 120.0 . . ?
C9M C8M H8M 120.0 . . ?
C7M C8M H8M 120.0 . . ?
C8M C9M C10M 120.0 . . ?
C8M C9M C12M 121.9(7) . . ?
C10M C9M C12M 117.6(7) . . ?
C5M C10M C9M 121.2(4) . . ?
C5M C10M N2M 118.8(4) . . ?
C9M C10M N2M 120.0 . . ?
C12M C11M C4M 118.4(7) . . ?
C12M C11M H11M 120.8 . . ?
C4M C11M H11M 120.8 . . ?
C11M C12M C9M 122.0(8) . . ?
C11M C12M H12M 119.0 . . ?
C9M C12M H12M 119.0 . . ?
C1K N1K C5K 120.0 . . ?
C1K N1K H1KN 120.0 . . ?
C5K N1K H1KN 120.0 . . ?
N1K C1K C2K 120.0 . . ?
N1K C1K H1K 120.0 . . ?
C2K C1K H1K 120.0 . . ?
C3K C2K C1K 120.0 . . ?
C3K C2K H2K 120.0 . . ?
C1K C2K H2K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C5K C4K C11K 120.7(5) . . ?
C3K C4K C11K 119.3(5) . . ?
C10K C5K C4K 119.50(19) . . ?
C10K C5K N1K 120.48(19) . . ?
C4K C5K N1K 120.0 . . ?
C6K N2K C10K 120.0 . . ?
C7K C6K N2K 120.0 . . ?
C7K C6K H6K 120.0 . . ?
N2K C6K H6K 120.0 . . ?
C6K C7K C8K 120.0 . . ?
C6K C7K H7K 120.0 . . ?
C8K C7K H7K 120.0 . . ?
C9K C8K C7K 120.0 . . ?
C9K C8K H8K 120.0 . . ?
C7K C8K H8K 120.0 . . ?
C10K C9K C8K 120.0 . . ?
C10K C9K C12K 118.1(7) . . ?
C8K C9K C12K 121.9(7) . . ?
C5K C10K C9K 121.2(5) . . ?
C5K C10K N2K 118.4(5) . . ?
C9K C10K N2K 120.0 . . ?
C12K C11K C4K 118.3(8) . . ?
C12K C11K H11K 120.8 . . ?
C4K C11K H11K 120.8 . . ?
C11K C12K C9K 121.7(8) . . ?
C11K C12K H12K 119.2 . . ?
C9K C12K H12K 119.2 . . ?
C1W N1W C5W 122.5(4) . . ?
C1W N1W H1WN 118.8 . . ?
C5W N1W H1WN 118.8 . . ?
N1W C1W C2W 120.6(4) . . ?
N1W C1W H1W 119.7 . . ?
C2W C1W H1W 119.7 . . ?
C3W C2W C1W 119.5(4) . . ?
C3W C2W H2W 120.2 . . ?
C1W C2W H2W 120.2 . . ?
C2W C3W C4W 120.0(4) . . ?
C2W C3W H3W 120.0 . . ?
C4W C3W H3W 120.0 . . ?
C5W C4W C3W 118.6(4) . . ?
C5W C4W C11W 118.8(3) . . ?
C3W C4W C11W 122.6(4) . . ?
N1W C5W C4W 118.7(3) . . ?
N1W C5W C10W 119.6(3) . . ?
C4W C5W C10W 121.7(3) . . ?
C6W N2W C10W 117.0(3) . . ?
N2W C6W C7W 123.5(4) . . ?
N2W C6W H6W 118.3 . . ?
C7W C6W H6W 118.3 . . ?
C8W C7W C6W 119.3(4) . . ?
C8W C7W H7W 120.3 . . ?
C6W C7W H7W 120.3 . . ?
C7W C8W C9W 119.2(4) . . ?
C7W C8W H8W 120.4 . . ?
C9W C8W H8W 120.4 . . ?
C8W C9W C10W 117.2(4) . . ?
C8W C9W C12W 122.4(4) . . ?
C10W C9W C12W 120.4(4) . . ?
N2W C10W C9W 123.9(3) . . ?
N2W C10W C5W 118.8(3) . . ?
C9W C10W C5W 117.3(3) . . ?
C12W C11W C4W 120.7(4) . . ?
C12W C11W H11W 119.7 . . ?
C4W C11W H11W 119.7 . . ?
C11W C12W C9W 121.0(4) . . ?
C11W C12W H12W 119.5 . . ?
C9W C12W H12W 119.5 . . ?
C1U N1U C5U 115.9(4) . . ?
N1U C1U C2U 123.9(4) . . ?
N1U C1U H1U 118.1 . . ?
C2U C1U H1U 118.1 . . ?
C3U C2U C1U 119.5(4) . . ?
C3U C2U H2U 120.3 . . ?
C1U C2U H2U 120.3 . . ?
C2U C3U C4U 119.2(4) . . ?
C2U C3U H3U 120.4 . . ?
C4U C3U H3U 120.4 . . ?
C3U C4U C5U 117.0(4) . . ?
C3U C4U C11U 123.8(4) . . ?
C5U C4U C11U 119.2(3) . . ?
N1U C5U C4U 124.6(4) . . ?
N1U C5U C10U 117.2(3) . . ?
C4U C5U C10U 118.1(3) . . ?
C6U N2U C10U 122.7(4) . . ?
C6U N2U H2UN 118.7 . . ?
C10U N2U H2UN 118.7 . . ?
N2U C6U C7U 120.5(4) . . ?
N2U C6U H6U 119.7 . . ?
C7U C6U H6U 119.7 . . ?
C8U C7U C6U 119.4(4) . . ?
C8U C7U H7U 120.3 . . ?
C6U C7U H7U 120.3 . . ?
C7U C8U C9U 119.9(4) . . ?
C7U C8U H8U 120.0 . . ?
C9U C8U H8U 120.0 . . ?
C10U C9U C8U 118.4(3) . . ?
C10U C9U C12U 118.1(3) . . ?
C8U C9U C12U 123.5(3) . . ?
N2U C10U C9U 119.1(3) . . ?
N2U C10U C5U 119.3(3) . . ?
C9U C10U C5U 121.6(3) . . ?
C12U C11U C4U 122.4(4) . . ?
C12U C11U H11U 118.8 . . ?
C4U C11U H11U 118.8 . . ?
C11U C12U C9U 120.5(4) . . ?
C11U C12U H12U 119.7 . . ?
C9U C12U H12U 119.7 . . ?
C1T N1T C5T 119.0(4) . . ?
C1T N1T H1TN 120.5 . . ?
C5T N1T H1TN 120.5 . . ?
N1T C1T C2T 122.8(4) . . ?
N1T C1T H1T 118.6 . . ?
C2T C1T H1T 118.6 . . ?
C3T C2T C1T 119.3(4) . . ?
C3T C2T H2T 120.3 . . ?
C1T C2T H2T 120.3 . . ?
C2T C3T C4T 118.8(4) . . ?
C2T C3T H3T 120.6 . . ?
C4T C3T H3T 120.6 . . ?
C5T C4T C3T 118.3(4) . . ?
C5T C4T C11T 120.0(4) . . ?
C3T C4T C11T 121.7(4) . . ?
N1T C5T C4T 121.7(4) . . ?
N1T C5T C10T 118.5(4) . . ?
C4T C5T C10T 119.8(4) . . ?
C6T N2T C10T 117.3(4) . . ?
N2T C6T C7T 124.3(5) . . ?
N2T C6T H6T 117.9 . . ?
C7T C6T H6T 117.9 . . ?
C8T C7T C6T 118.0(5) . . ?
C8T C7T H7T 121.0 . . ?
C6T C7T H7T 121.0 . . ?
C7T C8T C9T 120.7(5) . . ?
C7T C8T H8T 119.6 . . ?
C9T C8T H8T 119.6 . . ?
C10T C9T C8T 116.6(4) . . ?
C10T C9T C12T 119.9(4) . . ?
C8T C9T C12T 123.5(4) . . ?
N2T C10T C9T 123.1(4) . . ?
N2T C10T C5T 118.2(4) . . ?
C9T C10T C5T 118.7(4) . . ?
C12T C11T C4T 120.1(4) . . ?
C12T C11T H11T 119.9 . . ?
C4T C11T H11T 119.9 . . ?
C11T C12T C9T 121.4(4) . . ?
C11T C12T H12T 119.3 . . ?
C9T C12T H12T 119.3 . . ?
C1R N1R C5R 116.7(4) . . ?
N1R C1R C2R 123.8(5) . . ?
N1R C1R H1R 118.1 . . ?
C2R C1R H1R 118.1 . . ?
C3R C2R C1R 119.3(5) . . ?
C3R C2R H2R 120.3 . . ?
C1R C2R H2R 120.3 . . ?
C2R C3R C4R 119.4(4) . . ?
C2R C3R H3R 120.3 . . ?
C4R C3R H3R 120.3 . . ?
C3R C4R C5R 116.4(4) . . ?
C3R C4R C11R 123.8(4) . . ?
C5R C4R C11R 119.9(4) . . ?
N1R C5R C4R 124.4(4) . . ?
N1R C5R C10R 118.0(4) . . ?
C4R C5R C10R 117.6(4) . . ?
C6R N2R C10R 122.7(4) . . ?
C6R N2R H2RN 118.6 . . ?
C10R N2R H2RN 118.6 . . ?
N2R C6R C7R 120.8(4) . . ?
N2R C6R H6R 119.6 . . ?
C7R C6R H6R 119.6 . . ?
C6R C7R C8R 119.2(5) . . ?
C6R C7R H7R 120.4 . . ?
C8R C7R H7R 120.4 . . ?
C7R C8R C9R 120.2(4) . . ?
C7R C8R H8R 119.9 . . ?
C9R C8R H8R 119.9 . . ?
C10R C9R C8R 118.2(4) . . ?
C10R C9R C12R 118.6(4) . . ?
C8R C9R C12R 123.2(4) . . ?
N2R C10R C9R 118.9(4) . . ?
N2R C10R C5R 119.3(4) . . ?
C9R C10R C5R 121.8(4) . . ?
C12R C11R C4R 122.3(4) . . ?
C12R C11R H11R 118.8 . . ?
C4R C11R H11R 118.8 . . ?
C11R C12R C9R 119.8(4) . . ?
C11R C12R H12R 120.1 . . ?
C9R C12R H12R 120.1 . . ?
C1Y N1Y C5Y 116.1(4) . . ?
N1Y C1Y C2Y 123.7(4) . . ?
N1Y C1Y H1Y 118.2 . . ?
C2Y C1Y H1Y 118.2 . . ?
C3Y C2Y C1Y 119.7(4) . . ?
C3Y C2Y H2Y 120.1 . . ?
C1Y C2Y H2Y 120.1 . . ?
C2Y C3Y C4Y 119.3(4) . . ?
C2Y C3Y H3Y 120.3 . . ?
C4Y C3Y H3Y 120.3 . . ?
C3Y C4Y C5Y 116.5(4) . . ?
C3Y C4Y C11Y 123.9(4) . . ?
C5Y C4Y C11Y 119.5(4) . . ?
N1Y C5Y C4Y 124.6(4) . . ?
N1Y C5Y C10Y 116.5(4) . . ?
C4Y C5Y C10Y 118.9(4) . . ?
C6Y N2Y C10Y 123.3(5) . . ?
C6Y N2Y H2YN 118.4 . . ?
C10Y N2Y H2YN 118.4 . . ?
N2Y C6Y C7Y 119.7(6) . . ?
N2Y C6Y H6Y 120.2 . . ?
C7Y C6Y H6Y 120.2 . . ?
C6Y C7Y C8Y 120.2(5) . . ?
C6Y C7Y H7Y 119.9 . . ?
C8Y C7Y H7Y 119.9 . . ?
C7Y C8Y C9Y 120.6(5) . . ?
C7Y C8Y H8Y 119.7 . . ?
C9Y C8Y H8Y 119.7 . . ?
C10Y C9Y C12Y 119.0(4) . . ?
C10Y C9Y C8Y 116.5(5) . . ?
C12Y C9Y C8Y 124.5(5) . . ?
N2Y C10Y C9Y 119.6(4) . . ?
N2Y C10Y C5Y 119.7(4) . . ?
C9Y C10Y C5Y 120.7(4) . . ?
C12Y C11Y C4Y 120.6(5) . . ?
C12Y C11Y H11Y 119.7 . . ?
C4Y C11Y H11Y 119.7 . . ?
C11Y C12Y C9Y 121.2(4) . . ?
C11Y C12Y H12Y 119.4 . . ?
C9Y C12Y H12Y 119.4 . . ?
C1P N1P C5P 122.2(4) . . ?
C1P N1P H1PN 118.9 . . ?
C5P N1P H1PN 118.9 . . ?
N1P C1P C2P 120.5(4) . . ?
N1P C1P H1P 119.8 . . ?
C2P C1P H1P 119.8 . . ?
C1P C2P C3P 119.7(4) . . ?
C1P C2P H2P 120.1 . . ?
C3P C2P H2P 120.1 . . ?
C2P C3P C4P 119.7(4) . . ?
C2P C3P H3P 120.2 . . ?
C4P C3P H3P 120.2 . . ?
C5P C4P C3P 118.2(4) . . ?
C5P C4P C11P 119.2(4) . . ?
C3P C4P C11P 122.7(4) . . ?
N1P C5P C4P 119.7(4) . . ?
N1P C5P C10P 118.5(4) . . ?
C4P C5P C10P 121.7(4) . . ?
C6P N2P C10P 116.6(4) . . ?
N2P C6P C7P 123.8(4) . . ?
N2P C6P H6P 118.1 . . ?
C7P C6P H6P 118.1 . . ?
C8P C7P C6P 119.3(4) . . ?
C8P C7P H7P 120.3 . . ?
C6P C7P H7P 120.3 . . ?
C7P C8P C9P 119.7(4) . . ?
C7P C8P H8P 120.2 . . ?
C9P C8P H8P 120.2 . . ?
C8P C9P C10P 115.8(4) . . ?
C8P C9P C12P 123.8(4) . . ?
C10P C9P C12P 120.3(4) . . ?
N2P C10P C9P 124.8(4) . . ?
N2P C10P C5P 118.2(4) . . ?
C9P C10P C5P 117.0(4) . . ?
C12P C11P C4P 120.1(4) . . ?
C12P C11P H11P 120.0 . . ?
C4P C11P H11P 120.0 . . ?
C11P C12P C9P 121.6(5) . . ?
C11P C12P H12P 119.2 . . ?
C9P C12P H12P 119.2 . . ?
C1O N1O C5O 117.1(4) . . ?
N1O C1O C2O 122.6(5) . . ?
N1O C1O H1O 118.7 . . ?
C2O C1O H1O 118.7 . . ?
C3O C2O C1O 120.3(5) . . ?
C3O C2O H2O 119.8 . . ?
C1O C2O H2O 119.8 . . ?
C2O C3O C4O 118.7(5) . . ?
C2O C3O H3O 120.7 . . ?
C4O C3O H3O 120.7 . . ?
C3O C4O C5O 116.4(4) . . ?
C3O C4O C11O 123.1(4) . . ?
C5O C4O C11O 120.5(4) . . ?
N1O C5O C4O 124.8(4) . . ?
N1O C5O C10O 117.5(4) . . ?
C4O C5O C10O 117.6(4) . . ?
C6O N2O C10O 122.7(4) . . ?
C6O N2O H2ON 118.6 . . ?
C10O N2O H2ON 118.6 . . ?
N2O C6O C7O 120.2(5) . . ?
N2O C6O H6O 119.9 . . ?
C7O C6O H6O 119.9 . . ?
C8O C7O C6O 119.2(5) . . ?
C8O C7O H7O 120.4 . . ?
C6O C7O H7O 120.4 . . ?
C7O C8O C9O 120.7(5) . . ?
C7O C8O H8O 119.6 . . ?
C9O C8O H8O 119.6 . . ?
C8O C9O C10O 117.9(4) . . ?
C8O C9O C12O 123.0(4) . . ?
C10O C9O C12O 119.1(4) . . ?
N2O C10O C9O 119.2(4) . . ?
N2O C10O C5O 119.4(4) . . ?
C9O C10O C5O 121.4(4) . . ?
C12O C11O C4O 121.2(4) . . ?
C12O C11O H11O 119.4 . . ?
C4O C11O H11O 119.4 . . ?
C11O C12O C9O 120.2(4) . . ?
C11O C12O H12O 119.9 . . ?
C9O C12O H12O 119.9 . . ?
C1N N1N C5N 120.0 . . ?
C1N N1N H1NN 120.0 . . ?
C5N N1N H1NN 120.0 . . ?
N1N C1N C2N 120.0 . . ?
N1N C1N H1N 120.0 . . ?
C2N C1N H1N 120.0 . . ?
C3N C2N C1N 120.0 . . ?
C3N C2N H2N 120.0 . . ?
C1N C2N H2N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C2N C3N H3N 120.0 . . ?
C4N C3N H3N 120.0 . . ?
C5N C4N C3N 120.0 . . ?
C5N C4N C11N 120.3(2) . . ?
C3N C4N C11N 119.7(2) . . ?
C10N C5N C4N 119.7(2) . . ?
C10N C5N N1N 120.3(2) . . ?
C4N C5N N1N 120.0 . . ?
C6N N2N C10N 120.0 . . ?
N2N C6N C7N 120.0 . . ?
N2N C6N H6N 120.0 . . ?
C7N C6N H6N 120.0 . . ?
C8N C7N C6N 120.0 . . ?
C8N C7N H7N 120.0 . . ?
C6N C7N H7N 120.0 . . ?
C9N C8N C7N 120.0 . . ?
C9N C8N H8N 120.0 . . ?
C7N C8N H8N 120.0 . . ?
C8N C9N C10N 120.0 . . ?
C8N C9N C12N 120.3(2) . . ?
C10N C9N C12N 119.7(2) . . ?
C5N C10N C9N 120.3(2) . . ?
C5N C10N N2N 119.7(2) . . ?
C9N C10N N2N 120.0 . . ?
C4N C11N C12N 119.7(2) . . ?
C4N C11N H11N 120.1 . . ?
C12N C11N H11N 120.1 . . ?
C11N C12N C9N 120.3(3) . . ?
C11N C12N H12N 119.8 . . ?
C9N C12N H12N 119.8 . . ?
H1W1 O1W H1W2 108(5) . . ?
H2W1 O2W H2W2 99(5) . . ?
H3W1 O3W H3W2 103(5) . . ?
H4W1 O4W H4W2 114(6) . . ?
H5W1 O5W H5W2 97(6) . . ?
H6W1 O6W H6W2 106(4) . . ?
H8W1 O8W H8W2 105(5) . . ?
H1WW O10W H2WW 109(6) . . ?
H5WW O13W H6WW 97(4) . . ?
H7WW O14W H8WW 95(4) . . ?
H5W3 O15W H5W4 102(4) . . ?
H6W3 O16W H6W4 93(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
C6A C1A C2A C3A -0.4(6) . . . . ?
C7H C1A C2A C3A 176.9(3) . . . . ?
C6B C1B C2B C3B 0.2(6) . . . . ?
C7A C1B C2B C3B -175.0(3) . . . . ?
C6C C1C C2C C3C 1.2(5) . . . . ?
C7B C1C C2C C3C -179.8(3) . . . . ?
C6D C1D C2D C3D 0.7(5) . . . . ?
C7C C1D C2D C3D -178.9(3) . . . . ?
C6E C1E C2E C3E 0.5(5) . . . . ?
C7D C1E C2E C3E -176.2(3) . . . . ?
C6F C1F C2F C3F 0.4(5) . . . . ?
C7E C1F C2F C3F 175.3(3) . . . . ?
C6G C1G C2G C3G 0.1(6) . . . . ?
C7F C1G C2G C3G 178.5(3) . . . . ?
C6H C1H C2H C3H -1.0(6) . . . . ?
C7G C1H C2H C3H 179.9(4) . . . . ?
C1A C2A C3A C4A -1.6(6) . . . . ?
C1A C2A C3A S1A 179.6(3) . . . . ?
C1B C2B C3B C4B -0.2(6) . . . . ?
C1B C2B C3B S1B 174.8(3) . . . . ?
C1C C2C C3C C4C 1.1(6) . . . . ?
C1C C2C C3C S1C2 -179.2(5) . . . . ?
C1C C2C C3C S1C1 175.3(4) . . . . ?
C1D C2D C3D C4D 2.4(5) . . . . ?
C1D C2D C3D S1D -174.7(3) . . . . ?
C1E C2E C3E C4E 2.4(5) . . . . ?
C1E C2E C3E S1E 178.7(3) . . . . ?
C1F C2F C3F C4F -0.4(5) . . . . ?
C1F C2F C3F S1F -172.3(3) . . . . ?
C1G C2G C3G C4G -0.8(6) . . . . ?
C1G C2G C3G S1G2 176.3(7) . . . . ?
C1G C2G C3G S1G -171.4(3) . . . . ?
C1H C2H C3H C4H -3.2(6) . . . . ?
C1H C2H C3H S1H 175.8(3) . . . . ?
C2A C3A C4A C5A 0.9(6) . . . . ?
S1A C3A C4A C5A 179.6(3) . . . . ?
C2B C3B C4B C5B 0.5(6) . . . . ?
S1B C3B C4B C5B -174.7(3) . . . . ?
C2C C3C C4C C5C -1.2(6) . . . . ?
S1C2 C3C C4C C5C 179.0(5) . . . . ?
S1C1 C3C C4C C5C -174.6(5) . . . . ?
C2D C3D C4D C5D -1.9(5) . . . . ?
S1D C3D C4D C5D 175.3(3) . . . . ?
C2E C3E C4E C5E -2.0(6) . . . . ?
S1E C3E C4E C5E -178.3(3) . . . . ?
C2F C3F C4F C5F 0.1(5) . . . . ?
S1F C3F C4F C5F 172.3(3) . . . . ?
C2G C3G C4G C5G 0.4(6) . . . . ?
S1G2 C3G C4G C5G -177.0(6) . . . . ?
S1G C3G C4G C5G 170.8(3) . . . . ?
C2H C3H C4H C5H 2.2(6) . . . . ?
S1H C3H C4H C5H -176.8(3) . . . . ?
C3A C4A C5A C6A 1.8(6) . . . . ?
C3A C4A C5A C7A -178.1(3) . . . . ?
C3B C4B C5B C6B -0.9(6) . . . . ?
C3B C4B C5B C7B -179.8(3) . . . . ?
C3C C4C C5C C6C -1.0(5) . . . . ?
C3C C4C C5C C7C 176.3(3) . . . . ?
C3D C4D C5D C6D -1.7(5) . . . . ?
C3D C4D C5D C7D 175.1(3) . . . . ?
C3E C4E C5E C6E -1.3(5) . . . . ?
C3E C4E C5E C7E 178.4(3) . . . . ?
C3F C4F C5F C6F 0.2(5) . . . . ?
C3F C4F C5F C7F -178.8(3) . . . . ?
C3G C4G C5G C6G 0.7(6) . . . . ?
C3G C4G C5G C7G -173.9(4) . . . . ?
C3H C4H C5H C6H 3.0(6) . . . . ?
C3H C4H C5H C7H -175.9(3) . . . . ?
C2A C1A C6A O4A -177.9(3) . . . . ?
C7H C1A C6A O4A 4.8(5) . . . . ?
C2A C1A C6A C5A 3.2(5) . . . . ?
C7H C1A C6A C5A -174.2(3) . . . . ?
C4A C5A C6A O4A 177.2(3) . . . . ?
C7A C5A C6A O4A -2.9(6) . . . . ?
C4A C5A C6A C1A -3.9(5) . . . . ?
C7A C5A C6A C1A 176.0(3) . . . . ?
C4B C5B C6B O4B 179.9(3) . . . . ?
C7B C5B C6B O4B -1.2(5) . . . . ?
C4B C5B C6B C1B 0.9(5) . . . . ?
C7B C5B C6B C1B 179.8(3) . . . . ?
C2B C1B C6B O4B -179.6(3) . . . . ?
C7A C1B C6B O4B -4.3(5) . . . . ?
C2B C1B C6B C5B -0.5(5) . . . . ?
C7A C1B C6B C5B 174.7(3) . . . . ?
C4C C5C C6C O4C -178.0(3) . . . . ?
C7C C5C C6C O4C 4.7(5) . . . . ?
C4C C5C C6C C1C 3.3(5) . . . . ?
C7C C5C C6C C1C -174.0(3) . . . . ?
C2C C1C C6C O4C 178.0(3) . . . . ?
C7B C1C C6C O4C -1.1(5) . . . . ?
C2C C1C C6C C5C -3.4(5) . . . . ?
C7B C1C C6C C5C 177.6(3) . . . . ?
C2D C1D C6D O4D 178.1(3) . . . . ?
C7C C1D C6D O4D -2.3(5) . . . . ?
C2D C1D C6D C5D -4.4(5) . . . . ?
C7C C1D C6D C5D 175.2(3) . . . . ?
C4D C5D C6D O4D -177.7(3) . . . . ?
C7D C5D C6D O4D 5.6(5) . . . . ?
C4D C5D C6D C1D 4.9(5) . . . . ?
C7D C5D C6D C1D -171.8(3) . . . . ?
C2E C1E C6E O4E 176.9(3) . . . . ?
C7D C1E C6E O4E -6.4(5) . . . . ?
C2E C1E C6E C5E -3.8(5) . . . . ?
C7D C1E C6E C5E 172.9(3) . . . . ?
C4E C5E C6E O4E -176.6(3) . . . . ?
C7E C5E C6E O4E 3.8(5) . . . . ?
C4E C5E C6E C1E 4.2(5) . . . . ?
C7E C5E C6E C1E -175.5(3) . . . . ?
C2F C1F C6F O4F 179.5(3) . . . . ?
C7E C1F C6F O4F 4.4(5) . . . . ?
C2F C1F C6F C5F -0.1(5) . . . . ?
C7E C1F C6F C5F -175.1(3) . . . . ?
C4F C5F C6F O4F -179.7(3) . . . . ?
C7F C5F C6F O4F -0.7(5) . . . . ?
C4F C5F C6F C1F -0.2(5) . . . . ?
C7F C5F C6F C1F 178.8(3) . . . . ?
C4G C5G C6G O4G -178.9(3) . . . . ?
C7G C5G C6G O4G -4.3(5) . . . . ?
C4G C5G C6G C1G -1.3(6) . . . . ?
C7G C5G C6G C1G 173.4(3) . . . . ?
C2G C1G C6G O4G 178.5(3) . . . . ?
C7F C1G C6G O4G 0.1(5) . . . . ?
C2G C1G C6G C5G 0.9(5) . . . . ?
C7F C1G C6G C5G -177.5(3) . . . . ?
C4H C5H C6H O4H 175.1(4) . . . . ?
C7H C5H C6H O4H -6.0(6) . . . . ?
C4H C5H C6H C1H -7.3(6) . . . . ?
C7H C5H C6H C1H 171.5(3) . . . . ?
C2H C1H C6H O4H -176.0(3) . . . . ?
C7G C1H C6H O4H 3.1(5) . . . . ?
C2H C1H C6H C5H 6.4(6) . . . . ?
C7G C1H C6H C5H -174.5(4) . . . . ?
C2B C1B C7A C5A -93.7(4) . . . . ?
C6B C1B C7A C5A 91.1(4) . . . . ?
C4A C5A C7A C1B 110.8(4) . . . . ?
C6A C5A C7A C1B -69.1(5) . . . . ?
C4B C5B C7B C1C 99.5(4) . . . . ?
C6B C5B C7B C1C -79.5(4) . . . . ?
C6C C1C C7B C5B 95.3(4) . . . . ?
C2C C1C C7B C5B -83.7(4) . . . . ?
C4C C5C C7C C1D -98.1(4) . . . . ?
C6C C5C C7C C1D 79.2(4) . . . . ?
C2D C1D C7C C5C 12.9(5) . . . . ?
C6D C1D C7C C5C -166.7(3) . . . . ?
C4D C5D C7D C1E 84.9(4) . . . . ?
C6D C5D C7D C1E -98.4(4) . . . . ?
C2E C1E C7D C5D -93.4(4) . . . . ?
C6E C1E C7D C5D 89.9(4) . . . . ?
C4E C5E C7E C1F -112.1(4) . . . . ?
C6E C5E C7E C1F 67.5(5) . . . . ?
C2F C1F C7E C5E 92.2(4) . . . . ?
C6F C1F C7E C5E -92.9(4) . . . . ?
C4F C5F C7F C1G -98.0(4) . . . . ?
C6F C5F C7F C1G 83.0(4) . . . . ?
C2G C1G C7F C5F 91.2(4) . . . . ?
C6G C1G C7F C5F -90.4(4) . . . . ?
C4G C5G C7G C1H 93.3(5) . . . . ?
C6G C5G C7G C1H -81.3(5) . . . . ?
C2H C1H C7G C5G -16.1(6) . . . . ?
C6H C1H C7G C5G 164.9(4) . . . . ?
C2A C1A C7H C5H 96.7(4) . . . . ?
C6A C1A C7H C5H -85.9(4) . . . . ?
C6H C5H C7H C1A 100.3(4) . . . . ?
C4H C5H C7H C1A -80.9(4) . . . . ?
C4A C3A S1A O2A -166.5(3) . . . . ?
C2A C3A S1A O2A 12.2(4) . . . . ?
C4A C3A S1A O1A 71.9(4) . . . . ?
C2A C3A S1A O1A -109.4(3) . . . . ?
C4A C3A S1A O3A -45.6(4) . . . . ?
C2A C3A S1A O3A 133.1(3) . . . . ?
C2B C3B S1B O2B1 -88.2(9) . . . . ?
C4B C3B S1B O2B1 87.0(9) . . . . ?
C2B C3B S1B O3B2 126.9(13) . . . . ?
C4B C3B S1B O3B2 -57.9(13) . . . . ?
C2B C3B S1B O1B2 -8.7(9) . . . . ?
C4B C3B S1B O1B2 166.5(9) . . . . ?
C2B C3B S1B O3B1 141.8(9) . . . . ?
C4B C3B S1B O3B1 -43.0(9) . . . . ?
C2B C3B S1B O1B1 30.8(6) . . . . ?
C4B C3B S1B O1B1 -154.0(5) . . . . ?
C2B C3B S1B O2B2 -122.8(6) . . . . ?
C4B C3B S1B O2B2 52.4(6) . . . . ?
C2C C3C S1C1 O1C1 8.8(8) . . . . ?
C4C C3C S1C1 O1C1 -177.3(7) . . . . ?
S1C2 C3C S1C1 O1C1 -153(2) . . . . ?
C2C C3C S1C1 O3C1 -115.2(10) . . . . ?
C4C C3C S1C1 O3C1 58.7(10) . . . . ?
S1C2 C3C S1C1 O3C1 83(2) . . . . ?
C2C C3C S1C1 O2C1 128.2(5) . . . . ?
C4C C3C S1C1 O2C1 -57.9(7) . . . . ?
S1C2 C3C S1C1 O2C1 -34.1(18) . . . . ?
C2C C3C S1C2 O3C2 -111.7(10) . . . . ?
C4C C3C S1C2 O3C2 68.1(12) . . . . ?
S1C1 C3C S1C2 O3C2 -91(2) . . . . ?
C2C C3C S1C2 O1C2 7.6(8) . . . . ?
C4C C3C S1C2 O1C2 -172.6(6) . . . . ?
S1C1 C3C S1C2 O1C2 28.2(18) . . . . ?
C2C C3C S1C2 O2C2 128.6(6) . . . . ?
C4C C3C S1C2 O2C2 -51.6(7) . . . . ?
S1C1 C3C S1C2 O2C2 149(2) . . . . ?
C2D C3D S1D O2D -134.0(3) . . . . ?
C4D C3D S1D O2D 48.8(3) . . . . ?
C2D C3D S1D O3D 105.3(3) . . . . ?
C4D C3D S1D O3D -71.9(3) . . . . ?
C2D C3D S1D O1D -13.6(3) . . . . ?
C4D C3D S1D O1D 169.3(3) . . . . ?
C2E C3E S1E O1E -13.0(4) . . . . ?
C4E C3E S1E O1E 163.2(3) . . . . ?
C2E C3E S1E O3E -133.9(3) . . . . ?
C4E C3E S1E O3E 42.4(4) . . . . ?
C2E C3E S1E O2E 108.2(3) . . . . ?
C4E C3E S1E O2E -75.6(3) . . . . ?
C4F C3F S1F O2F -77.1(3) . . . . ?
C2F C3F S1F O2F 94.9(3) . . . . ?
C4F C3F S1F O3F 43.2(3) . . . . ?
C2F C3F S1F O3F -144.8(3) . . . . ?
C4F C3F S1F O1F 163.3(3) . . . . ?
C2F C3F S1F O1F -24.7(4) . . . . ?
C2G C3G S1G O3G -170.0(4) . . . . ?
C4G C3G S1G O3G 19.5(5) . . . . ?
S1G2 C3G S1G O3G -41(3) . . . . ?
C2G C3G S1G O2G 69.6(4) . . . . ?
C4G C3G S1G O2G -101.0(4) . . . . ?
S1G2 C3G S1G O2G -161(3) . . . . ?
C2G C3G S1G O1G -47.7(5) . . . . ?
C4G C3G S1G O1G 141.8(4) . . . . ?
S1G2 C3G S1G O1G 82(3) . . . . ?
C2G C3G S1G2 O1G2 -4.6(18) . . . . ?
C4G C3G S1G2 O1G2 172.5(14) . . . . ?
S1G C3G S1G2 O1G2 -62(3) . . . . ?
C2G C3G S1G2 O2G2 113.7(12) . . . . ?
C4G C3G S1G2 O2G2 -69.2(13) . . . . ?
S1G C3G S1G2 O2G2 56(3) . . . . ?
C2G C3G S1G2 O3G2 -130.5(11) . . . . ?
C4G C3G S1G2 O3G2 46.7(12) . . . . ?
S1G C3G S1G2 O3G2 172(4) . . . . ?
C4H C3H S1H O1H2 -152.8(10) . . . . ?
C2H C3H S1H O1H2 28.2(10) . . . . ?
C4H C3H S1H O2H1 -14.3(6) . . . . ?
C2H C3H S1H O2H1 166.7(5) . . . . ?
C4H C3H S1H O3H1 112.9(8) . . . . ?
C2H C3H S1H O3H1 -66.1(8) . . . . ?
C4H C3H S1H O1H1 -132.3(7) . . . . ?
C2H C3H S1H O1H1 48.7(7) . . . . ?
C4H C3H S1H O3H2 78.7(10) . . . . ?
C2H C3H S1H O3H2 -100.3(9) . . . . ?
C4H C3H S1H O2H2 -30.8(10) . . . . ?
C2H C3H S1H O2H2 150.2(10) . . . . ?
C5X N1X C1X C2X -0.4(6) . . . . ?
N1X C1X C2X C3X 1.4(6) . . . . ?
C1X C2X C3X C4X 0.0(6) . . . . ?
C2X C3X C4X C5X -2.4(6) . . . . ?
C2X C3X C4X C11X 176.7(4) . . . . ?
C1X N1X C5X C4X -2.0(6) . . . . ?
C1X N1X C5X C10X 177.7(4) . . . . ?
C3X C4X C5X N1X 3.4(5) . . . . ?
C11X C4X C5X N1X -175.8(3) . . . . ?
C3X C4X C5X C10X -176.3(4) . . . . ?
C11X C4X C5X C10X 4.5(6) . . . . ?
C10X N2X C6X C7X 0.2(6) . . . . ?
N2X C6X C7X C8X 0.7(6) . . . . ?
C6X C7X C8X C9X -1.3(6) . . . . ?
C7X C8X C9X C10X 1.0(6) . . . . ?
C7X C8X C9X C12X -179.3(4) . . . . ?
C6X N2X C10X C9X -0.5(5) . . . . ?
C6X N2X C10X C5X 179.5(3) . . . . ?
C8X C9X C10X N2X -0.1(5) . . . . ?
C12X C9X C10X N2X -179.8(4) . . . . ?
C8X C9X C10X C5X 179.9(3) . . . . ?
C12X C9X C10X C5X 0.2(5) . . . . ?
N1X C5X C10X N2X -3.1(5) . . . . ?
C4X C5X C10X N2X 176.6(3) . . . . ?
N1X C5X C10X C9X 176.9(3) . . . . ?
C4X C5X C10X C9X -3.4(5) . . . . ?
C3X C4X C11X C12X 178.4(4) . . . . ?
C5X C4X C11X C12X -2.4(6) . . . . ?
C4X C11X C12X C9X -0.7(6) . . . . ?
C8X C9X C12X C11X -177.8(4) . . . . ?
C10X C9X C12X C11X 1.9(6) . . . . ?
C5Q N1Q C1Q C2Q -1.3(6) . . . . ?
N1Q C1Q C2Q C3Q 0.7(7) . . . . ?
C1Q C2Q C3Q C4Q 0.2(6) . . . . ?
C2Q C3Q C4Q C5Q -0.4(6) . . . . ?
C2Q C3Q C4Q C11Q 178.8(4) . . . . ?
C1Q N1Q C5Q C4Q 1.0(6) . . . . ?
C1Q N1Q C5Q C10Q 178.9(4) . . . . ?
C3Q C4Q C5Q N1Q -0.2(6) . . . . ?
C11Q C4Q C5Q N1Q -179.4(4) . . . . ?
C3Q C4Q C5Q C10Q -178.1(4) . . . . ?
C11Q C4Q C5Q C10Q 2.7(6) . . . . ?
C10Q N2Q C6Q C7Q -0.1(9) . . . . ?
N2Q C6Q C7Q C8Q -2.0(10) . . . . ?
C6Q C7Q C8Q C9Q 2.4(9) . . . . ?
C7Q C8Q C9Q C10Q -0.8(8) . . . . ?
C7Q C8Q C9Q C12Q 178.3(5) . . . . ?
C6Q N2Q C10Q C9Q 1.8(7) . . . . ?
C6Q N2Q C10Q C5Q -176.9(5) . . . . ?
C8Q C9Q C10Q N2Q -1.4(7) . . . . ?
C12Q C9Q C10Q N2Q 179.6(4) . . . . ?
C8Q C9Q C10Q C5Q 177.3(4) . . . . ?
C12Q C9Q C10Q C5Q -1.8(6) . . . . ?
N1Q C5Q C10Q N2Q 0.0(6) . . . . ?
C4Q C5Q C10Q N2Q 178.0(4) . . . . ?
N1Q C5Q C10Q C9Q -178.7(4) . . . . ?
C4Q C5Q C10Q C9Q -0.7(6) . . . . ?
C5Q C4Q C11Q C12Q -2.3(7) . . . . ?
C3Q C4Q C11Q C12Q 178.5(4) . . . . ?
C4Q C11Q C12Q C9Q -0.2(7) . . . . ?
C8Q C9Q C12Q C11Q -176.8(5) . . . . ?
C10Q C9Q C12Q C11Q 2.2(7) . . . . ?
C5Z N1Z C1Z C2Z -0.1(12) . . . . ?
N1Z C1Z C2Z C3Z -0.1(14) . . . . ?
C1Z C2Z C3Z C4Z 0.9(12) . . . . ?
C2Z C3Z C4Z C5Z -1.6(11) . . . . ?
C2Z C3Z C4Z C11Z 178.7(7) . . . . ?
C1Z N1Z C5Z C4Z -0.7(10) . . . . ?
C1Z N1Z C5Z C10Z 178.3(7) . . . . ?
C3Z C4Z C5Z N1Z 1.5(11) . . . . ?
C11Z C4Z C5Z N1Z -178.8(7) . . . . ?
C3Z C4Z C5Z C10Z -177.5(7) . . . . ?
C11Z C4Z C5Z C10Z 2.2(10) . . . . ?
C10Z N2Z C6Z C7Z 0.4(11) . . . . ?
N2Z C6Z C7Z C8Z 0.0(12) . . . . ?
C6Z C7Z C8Z C9Z -0.2(12) . . . . ?
C7Z C8Z C9Z C10Z 0.0(10) . . . . ?
C7Z C8Z C9Z C12Z 178.3(7) . . . . ?
C6Z N2Z C10Z C9Z -0.6(10) . . . . ?
C6Z N2Z C10Z C5Z -179.2(6) . . . . ?
C12Z C9Z C10Z N2Z -177.9(6) . . . . ?
C8Z C9Z C10Z N2Z 0.4(9) . . . . ?
C12Z C9Z C10Z C5Z 0.6(10) . . . . ?
C8Z C9Z C10Z C5Z 178.9(6) . . . . ?
N1Z C5Z C10Z N2Z -3.5(9) . . . . ?
C4Z C5Z C10Z N2Z 175.5(6) . . . . ?
N1Z C5Z C10Z C9Z 177.9(6) . . . . ?
C4Z C5Z C10Z C9Z -3.0(9) . . . . ?
C3Z C4Z C11Z C12Z -179.2(8) . . . . ?
C5Z C4Z C11Z C12Z 1.1(12) . . . . ?
C4Z C11Z C12Z C9Z -3.6(12) . . . . ?
C10Z C9Z C12Z C11Z 2.8(11) . . . . ?
C8Z C9Z C12Z C11Z -175.4(8) . . . . ?
C5L N1L C1L C2L 0.0 . . . . ?
N1L C1L C2L C3L 0.0 . . . . ?
C1L C2L C3L C4L 0.0 . . . . ?
C2L C3L C4L C5L 0.0 . . . . ?
C2L C3L C4L C11L -179.7(9) . . . . ?
C3L C4L C5L N1L 0.0 . . . . ?
C11L C4L C5L N1L 179.7(9) . . . . ?
C3L C4L C5L C10L -179.6(6) . . . . ?
C11L C4L C5L C10L 0.1(9) . . . . ?
C1L N1L C5L C4L 0.0 . . . . ?
C1L N1L C5L C10L 179.6(6) . . . . ?
C10L N2L C6L C7L 0.0 . . . . ?
N2L C6L C7L C8L 0.0 . . . . ?
C6L C7L C8L C9L 0.0 . . . . ?
C7L C8L C9L C10L 0.0 . . . . ?
C7L C8L C9L C12L -178.5(14) . . . . ?
C8L C9L C10L N2L 0.0 . . . . ?
C12L C9L C10L N2L 178.5(14) . . . . ?
C8L C9L C10L C5L -179.6(10) . . . . ?
C12L C9L C10L C5L -1.1(10) . . . . ?
C6L N2L C10L C9L 0.0 . . . . ?
C6L N2L C10L C5L 179.6(10) . . . . ?
C4L C5L C10L C9L 0.0(6) . . . . ?
N1L C5L C10L C9L -179.6(5) . . . . ?
C4L C5L C10L N2L -179.6(6) . . . . ?
N1L C5L C10L N2L 0.8(12) . . . . ?
C5L C4L C11L C12L 0.9(16) . . . . ?
C3L C4L C11L C12L -179.4(10) . . . . ?
C4L C11L C12L C9L -2(2) . . . . ?
C8L C9L C12L C11L -179.4(11) . . . . ?
C10L C9L C12L C11L 2.1(18) . . . . ?
C5V N1V C1V C2V 1(2) . . . . ?
N1V C1V C2V C3V -1(2) . . . . ?
C1V C2V C3V C4V 1(2) . . . . ?
C2V C3V C4V C5V 0(2) . . . . ?
C2V C3V C4V C11V -174.8(15) . . . . ?
C1V N1V C5V C4V 0(2) . . . . ?
C1V N1V C5V C10V -179.8(13) . . . . ?
C3V C4V C5V N1V -0.7(19) . . . . ?
C11V C4V C5V N1V 174.6(13) . . . . ?
C3V C4V C5V C10V 179.1(12) . . . . ?
C11V C4V C5V C10V -5.6(19) . . . . ?
C10V N2V C6V C7V -1(2) . . . . ?
N2V C6V C7V C8V 2(2) . . . . ?
C6V C7V C8V C9V -2(2) . . . . ?
C7V C8V C9V C10V 1(2) . . . . ?
C7V C8V C9V C12V 178.4(16) . . . . ?
C8V C9V C10V N2V -0.7(19) . . . . ?
C12V C9V C10V N2V -177.9(15) . . . . ?
C8V C9V C10V C5V -177.8(15) . . . . ?
C12V C9V C10V C5V 5(2) . . . . ?
C6V N2V C10V C9V 0.8(18) . . . . ?
C6V N2V C10V C5V 178.0(12) . . . . ?
N1V C5V C10V C9V -179.9(12) . . . . ?
C4V C5V C10V C9V 0.3(18) . . . . ?
N1V C5V C10V N2V 2.9(18) . . . . ?
C4V C5V C10V N2V -176.9(12) . . . . ?
C3V C4V C11V C12V -179.3(13) . . . . ?
C5V C4V C11V C12V 6(2) . . . . ?
C4V C11V C12V C9V 0(2) . . . . ?
C10V C9V C12V C11V -5(2) . . . . ?
C8V C9V C12V C11V 177.8(14) . . . . ?
C5M N1M C1M C2M 0.0 . . . . ?
N1M C1M C2M C3M 0.0 . . . . ?
C1M C2M C3M C4M 0.0 . . . . ?
C2M C3M C4M C5M 0.0 . . . . ?
C2M C3M C4M C11M 174.5(14) . . . . ?
C3M C4M C5M C10M -177.8(8) . . . . ?
C11M C4M C5M C10M 7.7(13) . . . . ?
C3M C4M C5M N1M 0.0 . . . . ?
C11M C4M C5M N1M -174.5(14) . . . . ?
C1M N1M C5M C10M 177.8(8) . . . . ?
C1M N1M C5M C4M 0.0 . . . . ?
C10M N2M C6M C7M 0.0 . . . . ?
N2M C6M C7M C8M 0.0 . . . . ?
C6M C7M C8M C9M 0.0 . . . . ?
C7M C8M C9M C10M 0.0 . . . . ?
C7M C8M C9M C12M -171.9(18) . . . . ?
C4M C5M C10M C9M 0.7(9) . . . . ?
N1M C5M C10M C9M -177.1(8) . . . . ?
C4M C5M C10M N2M -177.9(8) . . . . ?
N1M C5M C10M N2M 4.4(15) . . . . ?
C8M C9M C10M C5M -178.5(15) . . . . ?
C12M C9M C10M C5M -6.3(14) . . . . ?
C8M C9M C10M N2M 0.0 . . . . ?
C12M C9M C10M N2M 172.2(17) . . . . ?
C6M N2M C10M C5M 178.6(15) . . . . ?
C6M N2M C10M C9M 0.0 . . . . ?
C3M C4M C11M C12M 175.4(13) . . . . ?
C5M C4M C11M C12M -10(2) . . . . ?
C4M C11M C12M C9M 4(3) . . . . ?
C8M C9M C12M C11M 175.8(15) . . . . ?
C10M C9M C12M C11M 4(2) . . . . ?
C5K N1K C1K C2K 0.0 . . . . ?
N1K C1K C2K C3K 0.0 . . . . ?
C1K C2K C3K C4K 0.0 . . . . ?
C2K C3K C4K C5K 0.0 . . . . ?
C2K C3K C4K C11K 177.2(15) . . . . ?
C3K C4K C5K C10K 178.4(7) . . . . ?
C11K C4K C5K C10K 1.2(14) . . . . ?
C3K C4K C5K N1K 0.0 . . . . ?
C11K C4K C5K N1K -177.2(15) . . . . ?
C1K N1K C5K C10K -178.4(7) . . . . ?
C1K N1K C5K C4K 0.0 . . . . ?
C10K N2K C6K C7K 0.0 . . . . ?
N2K C6K C7K C8K 0.0 . . . . ?
C6K C7K C8K C9K 0.0 . . . . ?
C7K C8K C9K C10K 0.0 . . . . ?
C7K C8K C9K C12K 179.3(18) . . . . ?
C4K C5K C10K C9K 5.6(7) . . . . ?
N1K C5K C10K C9K -176.0(6) . . . . ?
C4K C5K C10K N2K 178.4(7) . . . . ?
N1K C5K C10K N2K -3.2(15) . . . . ?
C8K C9K C10K C5K 172.7(13) . . . . ?
C12K C9K C10K C5K -6.6(16) . . . . ?
C8K C9K C10K N2K 0.0 . . . . ?
C12K C9K C10K N2K -179.3(18) . . . . ?
C6K N2K C10K C5K -172.9(13) . . . . ?
C6K N2K C10K C9K 0.0 . . . . ?
C5K C4K C11K C12K -7(3) . . . . ?
C3K C4K C11K C12K 176.1(16) . . . . ?
C4K C11K C12K C9K 6(3) . . . . ?
C10K C9K C12K C11K 1(3) . . . . ?
C8K C9K C12K C11K -178.4(18) . . . . ?
C5W N1W C1W C2W -1.4(6) . . . . ?
N1W C1W C2W C3W 2.7(7) . . . . ?
C1W C2W C3W C4W -1.8(6) . . . . ?
C2W C3W C4W C5W -0.3(6) . . . . ?
C2W C3W C4W C11W -179.6(4) . . . . ?
C1W N1W C5W C4W -0.7(6) . . . . ?
C1W N1W C5W C10W 178.8(4) . . . . ?
C3W C4W C5W N1W 1.5(5) . . . . ?
C11W C4W C5W N1W -179.1(3) . . . . ?
C3W C4W C5W C10W -178.0(3) . . . . ?
C11W C4W C5W C10W 1.3(6) . . . . ?
C10W N2W C6W C7W -0.5(6) . . . . ?
N2W C6W C7W C8W 1.3(7) . . . . ?
C6W C7W C8W C9W -1.0(6) . . . . ?
C7W C8W C9W C10W 0.0(6) . . . . ?
C7W C8W C9W C12W -179.6(4) . . . . ?
C6W N2W C10W C9W -0.7(6) . . . . ?
C6W N2W C10W C5W 179.7(3) . . . . ?
C8W C9W C10W N2W 0.9(6) . . . . ?
C12W C9W C10W N2W -179.5(4) . . . . ?
C8W C9W C10W C5W -179.4(3) . . . . ?
C12W C9W C10W C5W 0.2(5) . . . . ?
N1W C5W C10W N2W -0.5(5) . . . . ?
C4W C5W C10W N2W 179.0(3) . . . . ?
N1W C5W C10W C9W 179.8(3) . . . . ?
C4W C5W C10W C9W -0.7(5) . . . . ?
C5W C4W C11W C12W -1.6(6) . . . . ?
C3W C4W C11W C12W 177.7(4) . . . . ?
C4W C11W C12W C9W 1.1(6) . . . . ?
C8W C9W C12W C11W 179.2(4) . . . . ?
C10W C9W C12W C11W -0.4(6) . . . . ?
C5U N1U C1U C2U -0.3(6) . . . . ?
N1U C1U C2U C3U 0.2(7) . . . . ?
C1U C2U C3U C4U -0.1(6) . . . . ?
C2U C3U C4U C5U 0.2(6) . . . . ?
C2U C3U C4U C11U -177.7(4) . . . . ?
C1U N1U C5U C4U 0.4(6) . . . . ?
C1U N1U C5U C10U 178.2(3) . . . . ?
C3U C4U C5U N1U -0.3(6) . . . . ?
C11U C4U C5U N1U 177.6(4) . . . . ?
C3U C4U C5U C10U -178.1(3) . . . . ?
C11U C4U C5U C10U -0.2(5) . . . . ?
C10U N2U C6U C7U -0.1(8) . . . . ?
N2U C6U C7U C8U -1.3(8) . . . . ?
C6U C7U C8U C9U 1.2(7) . . . . ?
C7U C8U C9U C10U 0.2(6) . . . . ?
C7U C8U C9U C12U 179.7(4) . . . . ?
C6U N2U C10U C9U 1.5(6) . . . . ?
C6U N2U C10U C5U -178.0(4) . . . . ?
C8U C9U C10U N2U -1.5(6) . . . . ?
C12U C9U C10U N2U 179.0(4) . . . . ?
C8U C9U C10U C5U 177.9(4) . . . . ?
C12U C9U C10U C5U -1.6(6) . . . . ?
N1U C5U C10U N2U 3.0(5) . . . . ?
C4U C5U C10U N2U -179.0(4) . . . . ?
N1U C5U C10U C9U -176.4(3) . . . . ?
C4U C5U C10U C9U 1.5(5) . . . . ?
C3U C4U C11U C12U 176.7(4) . . . . ?
C5U C4U C11U C12U -1.1(6) . . . . ?
C4U C11U C12U C9U 1.1(6) . . . . ?
C10U C9U C12U C11U 0.2(6) . . . . ?
C8U C9U C12U C11U -179.2(4) . . . . ?
C5T N1T C1T C2T 0.2(6) . . . . ?
N1T C1T C2T C3T -0.2(7) . . . . ?
C1T C2T C3T C4T -0.2(6) . . . . ?
C2T C3T C4T C5T 0.7(6) . . . . ?
C2T C3T C4T C11T -179.9(4) . . . . ?
C1T N1T C5T C4T 0.2(6) . . . . ?
C1T N1T C5T C10T -178.7(4) . . . . ?
C3T C4T C5T N1T -0.7(6) . . . . ?
C11T C4T C5T N1T 179.9(4) . . . . ?
C3T C4T C5T C10T 178.3(4) . . . . ?
C11T C4T C5T C10T -1.2(6) . . . . ?
C10T N2T C6T C7T 0.2(7) . . . . ?
N2T C6T C7T C8T 0.4(7) . . . . ?
C6T C7T C8T C9T -0.4(7) . . . . ?
C7T C8T C9T C10T -0.2(6) . . . . ?
C7T C8T C9T C12T -179.5(5) . . . . ?
C6T N2T C10T C9T -0.9(6) . . . . ?
C6T N2T C10T C5T 179.3(4) . . . . ?
C8T C9T C10T N2T 0.9(6) . . . . ?
C12T C9T C10T N2T -179.8(4) . . . . ?
C8T C9T C10T C5T -179.3(4) . . . . ?
C12T C9T C10T C5T 0.0(6) . . . . ?
N1T C5T C10T N2T -0.3(5) . . . . ?
C4T C5T C10T N2T -179.3(4) . . . . ?
N1T C5T C10T C9T 179.9(4) . . . . ?
C4T C5T C10T C9T 0.9(6) . . . . ?
C5T C4T C11T C12T 0.6(7) . . . . ?
C3T C4T C11T C12T -178.9(5) . . . . ?
C4T C11T C12T C9T 0.3(8) . . . . ?
C10T C9T C12T C11T -0.6(7) . . . . ?
C8T C9T C12T C11T 178.7(5) . . . . ?
C5R N1R C1R C2R -0.5(7) . . . . ?
N1R C1R C2R C3R -0.5(8) . . . . ?
C1R C2R C3R C4R 2.2(7) . . . . ?
C2R C3R C4R C5R -2.9(7) . . . . ?
C2R C3R C4R C11R 177.5(5) . . . . ?
C1R N1R C5R C4R -0.3(6) . . . . ?
C1R N1R C5R C10R -178.8(4) . . . . ?
C3R C4R C5R N1R 2.0(6) . . . . ?
C11R C4R C5R N1R -178.4(4) . . . . ?
C3R C4R C5R C10R -179.6(4) . . . . ?
C11R C4R C5R C10R 0.0(6) . . . . ?
C10R N2R C6R C7R 1.2(7) . . . . ?
N2R C6R C7R C8R 0.4(7) . . . . ?
C6R C7R C8R C9R -0.3(7) . . . . ?
C7R C8R C9R C10R -1.3(7) . . . . ?
C7R C8R C9R C12R 179.2(5) . . . . ?
C6R N2R C10R C9R -2.9(6) . . . . ?
C6R N2R C10R C5R 178.8(4) . . . . ?
C8R C9R C10R N2R 2.8(6) . . . . ?
C12R C9R C10R N2R -177.6(4) . . . . ?
C8R C9R C10R C5R -178.9(4) . . . . ?
C12R C9R C10R C5R 0.6(6) . . . . ?
N1R C5R C10R N2R -4.4(6) . . . . ?
C4R C5R C10R N2R 177.0(4) . . . . ?
N1R C5R C10R C9R 177.3(4) . . . . ?
C4R C5R C10R C9R -1.3(6) . . . . ?
C3R C4R C11R C12R -178.5(5) . . . . ?
C5R C4R C11R C12R 1.9(7) . . . . ?
C4R C11R C12R C9R -2.6(7) . . . . ?
C10R C9R C12R C11R 1.3(7) . . . . ?
C8R C9R C12R C11R -179.2(5) . . . . ?
C5Y N1Y C1Y C2Y -1.3(6) . . . . ?
N1Y C1Y C2Y C3Y 1.3(7) . . . . ?
C1Y C2Y C3Y C4Y -0.8(7) . . . . ?
C2Y C3Y C4Y C5Y 0.3(6) . . . . ?
C2Y C3Y C4Y C11Y -179.3(4) . . . . ?
C1Y N1Y C5Y C4Y 0.9(6) . . . . ?
C1Y N1Y C5Y C10Y -179.7(4) . . . . ?
C3Y C4Y C5Y N1Y -0.4(6) . . . . ?
C11Y C4Y C5Y N1Y 179.3(4) . . . . ?
C3Y C4Y C5Y C10Y -179.8(4) . . . . ?
C11Y C4Y C5Y C10Y -0.1(6) . . . . ?
C10Y N2Y C6Y C7Y 1.2(8) . . . . ?
N2Y C6Y C7Y C8Y -2.0(9) . . . . ?
C6Y C7Y C8Y C9Y 0.6(9) . . . . ?
C7Y C8Y C9Y C10Y 1.6(7) . . . . ?
C7Y C8Y C9Y C12Y -177.5(5) . . . . ?
C6Y N2Y C10Y C9Y 1.1(7) . . . . ?
C6Y N2Y C10Y C5Y -179.6(4) . . . . ?
C12Y C9Y C10Y N2Y 176.7(4) . . . . ?
C8Y C9Y C10Y N2Y -2.4(6) . . . . ?
C12Y C9Y C10Y C5Y -2.5(6) . . . . ?
C8Y C9Y C10Y C5Y 178.3(4) . . . . ?
N1Y C5Y C10Y N2Y 3.5(6) . . . . ?
C4Y C5Y C10Y N2Y -177.0(4) . . . . ?
N1Y C5Y C10Y C9Y -177.2(4) . . . . ?
C4Y C5Y C10Y C9Y 2.3(6) . . . . ?
C3Y C4Y C11Y C12Y 177.9(4) . . . . ?
C5Y C4Y C11Y C12Y -1.8(6) . . . . ?
C4Y C11Y C12Y C9Y 1.6(7) . . . . ?
C10Y C9Y C12Y C11Y 0.6(7) . . . . ?
C8Y C9Y C12Y C11Y 179.6(5) . . . . ?
C5P N1P C1P C2P 0.6(6) . . . . ?
N1P C1P C2P C3P -1.0(7) . . . . ?
C1P C2P C3P C4P 0.4(7) . . . . ?
C2P C3P C4P C5P 0.6(6) . . . . ?
C2P C3P C4P C11P -178.4(4) . . . . ?
C1P N1P C5P C4P 0.5(6) . . . . ?
C1P N1P C5P C10P 179.2(4) . . . . ?
C3P C4P C5P N1P -1.1(6) . . . . ?
C11P C4P C5P N1P 178.0(4) . . . . ?
C3P C4P C5P C10P -179.8(4) . . . . ?
C11P C4P C5P C10P -0.7(6) . . . . ?
C10P N2P C6P C7P -1.2(6) . . . . ?
N2P C6P C7P C8P 0.5(7) . . . . ?
C6P C7P C8P C9P 0.4(7) . . . . ?
C7P C8P C9P C10P -0.5(7) . . . . ?
C7P C8P C9P C12P 178.8(5) . . . . ?
C6P N2P C10P C9P 1.1(6) . . . . ?
C6P N2P C10P C5P -177.9(4) . . . . ?
C8P C9P C10P N2P -0.3(6) . . . . ?
C12P C9P C10P N2P -179.6(4) . . . . ?
C8P C9P C10P C5P 178.7(4) . . . . ?
C12P C9P C10P C5P -0.6(6) . . . . ?
N1P C5P C10P N2P 1.0(6) . . . . ?
C4P C5P C10P N2P 179.7(4) . . . . ?
N1P C5P C10P C9P -178.0(4) . . . . ?
C4P C5P C10P C9P 0.6(6) . . . . ?
C5P C4P C11P C12P 0.7(7) . . . . ?
C3P C4P C11P C12P 179.7(4) . . . . ?
C4P C11P C12P C9P -0.7(7) . . . . ?
C8P C9P C12P C11P -178.6(5) . . . . ?
C10P C9P C12P C11P 0.7(7) . . . . ?
C5O N1O C1O C2O -1.4(8) . . . . ?
N1O C1O C2O C3O 0.0(9) . . . . ?
C1O C2O C3O C4O 1.4(8) . . . . ?
C2O C3O C4O C5O -1.3(7) . . . . ?
C2O C3O C4O C11O 177.6(5) . . . . ?
C1O N1O C5O C4O 1.4(7) . . . . ?
C1O N1O C5O C10O -178.1(4) . . . . ?
C3O C4O C5O N1O 0.0(7) . . . . ?
C11O C4O C5O N1O -178.9(4) . . . . ?
C3O C4O C5O C10O 179.5(4) . . . . ?
C11O C4O C5O C10O 0.6(6) . . . . ?
C10O N2O C6O C7O 0.7(8) . . . . ?
N2O C6O C7O C8O -1.4(9) . . . . ?
C6O C7O C8O C9O 0.9(9) . . . . ?
C7O C8O C9O C10O 0.2(8) . . . . ?
C7O C8O C9O C12O 180.0(5) . . . . ?
C6O N2O C10O C9O 0.4(7) . . . . ?
C6O N2O C10O C5O 178.9(5) . . . . ?
C8O C9O C10O N2O -0.9(7) . . . . ?
C12O C9O C10O N2O 179.4(4) . . . . ?
C8O C9O C10O C5O -179.4(4) . . . . ?
C12O C9O C10O C5O 0.9(7) . . . . ?
N1O C5O C10O N2O 0.0(6) . . . . ?
C4O C5O C10O N2O -179.5(4) . . . . ?
N1O C5O C10O C9O 178.6(4) . . . . ?
C4O C5O C10O C9O -1.0(7) . . . . ?
C3O C4O C11O C12O -178.9(5) . . . . ?
C5O C4O C11O C12O 0.0(7) . . . . ?
C4O C11O C12O C9O -0.1(7) . . . . ?
C8O C9O C12O C11O 180.0(5) . . . . ?
C10O C9O C12O C11O -0.3(7) . . . . ?
C5N N1N C1N C2N 0.0 . . . . ?
N1N C1N C2N C3N 0.0 . . . . ?
C1N C2N C3N C4N 0.0 . . . . ?
C2N C3N C4N C5N 0.0 . . . . ?
C2N C3N C4N C11N 178.4(8) . . . . ?
C3N C4N C5N C10N 178.2(3) . . . . ?
C11N C4N C5N C10N -0.2(7) . . . . ?
C3N C4N C5N N1N 0.0 . . . . ?
C11N C4N C5N N1N -178.4(8) . . . . ?
C1N N1N C5N C10N -178.2(3) . . . . ?
C1N N1N C5N C4N 0.0 . . . . ?
C10N N2N C6N C7N 0.0 . . . . ?
N2N C6N C7N C8N 0.0 . . . . ?
C6N C7N C8N C9N 0.0 . . . . ?
C7N C8N C9N C10N 0.0 . . . . ?
C7N C8N C9N C12N 178.2(7) . . . . ?
C4N C5N C10N C9N -0.3(3) . . . . ?
N1N C5N C10N C9N 177.9(4) . . . . ?
C4N C5N C10N N2N 178.2(3) . . . . ?
N1N C5N C10N N2N -3.6(6) . . . . ?
C8N C9N C10N C5N 178.5(5) . . . . ?
C12N C9N C10N C5N 0.2(6) . . . . ?
C8N C9N C10N N2N 0.0 . . . . ?
C12N C9N C10N N2N -178.3(7) . . . . ?
C6N N2N C10N C5N -178.5(5) . . . . ?
C6N N2N C10N C9N 0.0 . . . . ?
C5N C4N C11N C12N 0.8(14) . . . . ?
C3N C4N C11N C12N -177.6(8) . . . . ?
C4N C11N C12N C9N -0.9(16) . . . . ?
C8N C9N C12N C11N -177.9(8) . . . . ?
C10N C9N C12N C11N 0.4(12) . . . . ?

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
C2C H2C O1C1 0.95 2.39 2.873(14) 110.9 .
C4A H4A O3A 0.95 2.65 3.456(5) 142.7 2
C4E H4E O3E 0.95 2.56 3.374(4) 143.5 2_766
C4H H4H O31W 0.95 2.60 3.271(14) 127.7 1_554
O4B H4B1 O4C 0.84 1.86 2.557(4) 139.2 .
O4D H4D1 O4E 0.84 1.89 2.724(4) 175.0 .
O4H H4H1 O4A 0.84 1.87 2.706(4) 170.3 .
N1X H1XN O6W 0.88 2.07 2.900(5) 156.1 2_666
C1X H1X O3F 0.95 2.25 3.180(5) 166.9 2_666
C2X H2X O1G 0.95 2.60 3.204(8) 122.1 2_666
N2Q H2QN O12W 0.88 1.99 2.805(6) 153.0 .
C6Q H6Q O4W 0.95 2.57 3.341(6) 138.9 2_655
N2Z H2ZN O7W 0.88 2.04 2.891(7) 161.3 .
C6Z H6Z O1B1 0.95 2.60 3.347(10) 135.2 2_655
C6Z H6Z O21W 0.95 2.46 3.245(9) 139.8 2_655
C6Z H6Z O29W 0.95 2.53 3.13(2) 121.3 2_655
C7Z H7Z O29W 0.95 2.64 3.19(2) 117.4 2_655
N1L H1LN O7W 0.88 2.35 2.903(7) 121.5 .
C1L H1L N1Y 0.95 2.54 3.433(7) 157.3 .
C1L H1L O7W 0.95 2.47 2.981(9) 113.6 .
C7L H7L O3H2 0.95 2.65 3.080(18) 107.7 1_655
N1V H1VN O32W 0.88 2.16 3.02(2) 166.6 .
N1V H1VN O33W 0.88 2.67 3.48(3) 154.2 .
C6V H6V O3B1 0.95 2.61 3.543(19) 166.7 2_655
N2M H2MN O28W 0.88 2.28 3.12(3) 159.6 .
C6M H6M O19W 0.95 2.18 2.969(16) 139.3 1_665
C6M H6M O23W 0.95 1.79 2.65(4) 148.2 2_765
C7M H7M O23W 0.95 1.79 2.42(4) 121.2 .
C1K H1K N2O 0.95 2.60 3.397(11) 141.3 2_766
N1W H1WN O13W 0.88 1.87 2.732(6) 166.0 .
C1W H1W O2W 0.95 2.34 3.269(5) 166.5 2_666
C7W H7W O4A 0.95 2.56 3.439(5) 153.9 .
C1U H1U O5W 0.95 2.58 3.430(6) 148.9 1_455
C2U H2U O3D 0.95 2.50 3.243(5) 135.2 1_455
N2U H2UN O6W 0.88 2.12 2.865(5) 141.6 2_666
C6U H6U N2X 0.95 2.34 3.241(5) 157.9 .
N1T H1TN O11W 0.88 2.00 2.859(5) 165.8 .
C1R H1R O3C1 0.95 2.63 3.50(3) 151.9 2_656
C2R H2R O1C1 0.95 2.57 3.11(2) 116.5 2_656
N2R H2RN O1D 0.88 1.98 2.766(4) 148.9 2_656
C6R H6R O2D 0.95 2.38 3.170(5) 140.0 2_656
C7R H7R O2D 0.95 2.54 3.333(6) 141.6 .
N2Y H2YN O7W 0.88 1.94 2.761(5) 154.2 .
C6Y H6Y O1B1 0.95 2.51 3.450(13) 168.6 2_655
C6Y H6Y O3B2 0.95 2.33 3.01(3) 128.0 2_655
C7Y H7Y O3B2 0.95 2.64 3.16(3) 114.9 2_655
N1P H1PN O1W 0.88 1.85 2.658(5) 151.2 .
C1P H1P O2F 0.95 2.56 3.156(6) 120.8 .
C2P H2P O1E 0.95 2.38 3.199(5) 143.6 2_766
C6P H6P O3C1 0.95 2.45 3.03(2) 119.0 1_565
C6P H6P O3C2 0.95 2.41 3.09(3) 128.8 1_565
C1O H1O O3G 0.95 2.59 3.283(7) 130.4 2_666
C1O H1O O2G2 0.95 2.42 3.148(14) 132.9 2_666
N2O H2ON O9W 0.88 1.91 2.694(5) 147.8 2_656
C6O H6O O2B1 0.95 2.42 3.019(13) 120.7 2_656
C6O H6O O21W 0.95 2.52 3.293(8) 138.0 2_656
C7O H7O O2A 0.95 2.30 3.166(6) 150.4 1_656
O1W H1W1 O2F 0.84(6) 1.95(6) 2.765(4) 163(5) .
O1W H1W2 O3W 0.82(6) 1.90(6) 2.717(5) 173(5) 1_565
O2W H2W1 O3E 0.89(6) 1.92(6) 2.791(4) 168(5) .
O2W H2W2 O2E 0.75(6) 2.15(6) 2.901(5) 174(6) 2_766
O3W H3W1 O1D 0.85(6) 2.07(6) 2.889(4) 161(5) .
O3W H3W2 O3C1 0.82(6) 2.08(6) 2.844(19) 154(5) .
O3W H3W2 O3C2 0.82(6) 2.05(6) 2.83(2) 157(5) .
O4W H4W1 O3A 0.94(6) 1.81(6) 2.743(5) 174(5) .
O4W H4W2 O1A 0.80(6) 2.09(6) 2.868(5) 164(6) 2
O5W H5W1 O2E 0.83(2) 1.94(2) 2.768(5) 173(6) .
O5W H5W2 O1F 0.83(2) 1.94(2) 2.764(4) 175(6) 2_766
O6W H6W1 O2W 0.96(5) 2.02(5) 2.886(5) 148(4) .
O6W H6W2 O1F 0.91(5) 1.88(6) 2.778(4) 167(5) .
O8W H8W1 O5W 0.93(7) 1.81(7) 2.733(5) 168(6) .
O8W H8W2 O3D 0.93(6) 1.88(6) 2.804(4) 172(6) .
O10W H1WW O1E 0.84(2) 2.08(3) 2.883(4) 162(6) .
O10W H2WW O8W 0.83(2) 1.94(2) 2.770(6) 178(6) .
O13W H6WW O14W 0.83(2) 1.86(3) 2.672(7) 166(7) .
O14W H8WW O3G 0.83(2) 2.05(6) 2.732(7) 139(8) .
O14W H8WW O3G2 0.83(2) 1.52(4) 2.294(18) 153(8) .
O15W H5W3 O2C1 0.915(18) 1.95(2) 2.866(16) 175(8) .
O15W H5W3 O2C2 0.915(18) 1.69(4) 2.564(16) 158(8) .
O15W H5W4 O3A 0.80(2) 2.05(2) 2.848(5) 173(7) 2_655
O16W H6W4 O11W 0.84(2) 2.09(6) 2.800(7) 142(9) .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        71.38
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.078
