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

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

data_efedrine
_database_code_depnum_ccdc_archive 'CCDC 1034901'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C68 H68 P4 O12), (C10 H16 N O Cl), (C O H4), 7(H2O)'
_chemical_formula_sum            'C79 H102 Cl N O21 P4'
_chemical_formula_weight         1560.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.2564(6)
_cell_length_b                   16.7125(7)
_cell_length_c                   19.1312(7)
_cell_angle_alpha                65.4290(10)
_cell_angle_beta                 88.9530(10)
_cell_angle_gamma                74.2580(10)
_cell_volume                     4244.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3510
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.65

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            57028
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.65
_reflns_number_total             19696
_reflns_number_gt                13540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL-97 G.M.Sheldrick,ActaCrystA,2008,A64,112-122'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1593P)²+2.9529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19696
_refine_ls_number_parameters     962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2616
_refine_ls_wR_factor_gt          0.2327
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cl1 Cl 0.09480(7) 0.40989(7) 0.31991(6) 0.0572(3) Uani 1 1 d . . .
N1 N 0.3904(2) 0.1347(2) 0.1531(2) 0.0539(8) Uani 1 1 d . . .
H1A H 0.4370 0.1430 0.1749 0.065 Uiso 1 1 calc R . .
H1B H 0.3803 0.1753 0.1030 0.065 Uiso 1 1 calc R . .
O1 O 0.3095(2) 0.0939(2) 0.04796(17) 0.0674(8) Uani 1 1 d . . .
C1 C 0.3073(3) 0.1574(2) 0.1909(2) 0.0470(8) Uani 1 1 d . . .
H1C H 0.2543 0.1617 0.1618 0.070 Uiso 1 1 calc R . .
H1D H 0.3006 0.2152 0.1929 0.070 Uiso 1 1 calc R . .
H1E H 0.3132 0.1101 0.2425 0.070 Uiso 1 1 calc R . .
C2 C 0.4214(3) 0.0371(3) 0.1568(2) 0.0536(9) Uani 1 1 d . . .
H2 H 0.4390 -0.0082 0.2108 0.064 Uiso 1 1 calc R . .
C3 C 0.5035(3) 0.0348(4) 0.1130(3) 0.0740(13) Uani 1 1 d . . .
H3A H 0.5321 -0.0270 0.1196 0.111 Uiso 1 1 calc R . .
H3B H 0.5463 0.0557 0.1321 0.111 Uiso 1 1 calc R . .
H3C H 0.4850 0.0741 0.0591 0.111 Uiso 1 1 calc R . .
C4 C 0.3403(3) 0.0233(3) 0.1237(2) 0.0536(9) Uani 1 1 d . . .
H4 H 0.2906 0.0271 0.1564 0.064 Uiso 1 1 calc R . .
C5 C 0.3671(3) -0.0728(3) 0.1240(3) 0.0612(10) Uani 1 1 d . . .
C6 C 0.3843(5) -0.0846(4) 0.0577(4) 0.0903(17) Uani 1 1 d . . .
H6 H 0.3805 -0.0341 0.0109 0.108 Uiso 1 1 calc R . .
C7 C 0.4076(6) -0.1729(5) 0.0609(5) 0.116(3) Uani 1 1 d . . .
H7 H 0.4179 -0.1806 0.0157 0.139 Uiso 1 1 calc R . .
C8 C 0.4155(5) -0.2478(4) 0.1289(5) 0.103(2) Uani 1 1 d . . .
H8 H 0.4327 -0.3064 0.1305 0.123 Uiso 1 1 calc R . .
C9 C 0.3982(5) -0.2366(4) 0.1938(4) 0.0912(17) Uani 1 1 d . . .
H9 H 0.4022 -0.2876 0.2402 0.109 Uiso 1 1 calc R . .
C10 C 0.3746(4) -0.1499(3) 0.1923(3) 0.0756(14) Uani 1 1 d . . .
H10 H 0.3637 -0.1434 0.2379 0.091 Uiso 1 1 calc R . .
P1A P 0.03656(5) 0.16470(5) 0.06711(4) 0.03337(19) Uani 1 1 d . . .
O1A O 0.00735(14) 0.27407(14) 0.02755(12) 0.0343(5) Uani 1 1 d . . .
O2A O -0.00170(14) 0.13503(14) 0.14895(12) 0.0323(4) Uani 1 1 d . . .
O3A O 0.13516(16) 0.12412(17) 0.07239(14) 0.0461(6) Uani 1 1 d . . .
P1B P 0.29626(5) -0.09495(5) 0.39270(4) 0.03145(18) Uani 1 1 d . . .
O1B O 0.18740(13) -0.05823(13) 0.38819(11) 0.0311(4) Uani 1 1 d . . .
O2B O 0.33464(13) -0.06568(14) 0.45233(11) 0.0323(4) Uani 1 1 d . . .
O3B O 0.33275(16) -0.06288(16) 0.31815(13) 0.0409(5) Uani 1 1 d . . .
P1C P 0.58394(5) 0.13880(6) 0.29311(5) 0.03478(19) Uani 1 1 d . . .
O1C O 0.54796(13) 0.11056(15) 0.37599(12) 0.0355(5) Uani 1 1 d . . .
O2C O 0.56056(14) 0.24793(15) 0.25632(13) 0.0367(5) Uani 1 1 d . . .
O3C O 0.54732(16) 0.10542(17) 0.24345(14) 0.0446(5) Uani 1 1 d . . .
P1D P 0.33755(6) 0.39056(5) -0.03281(5) 0.03533(19) Uani 1 1 d . . .
O1D O 0.37944(14) 0.43553(14) 0.01231(12) 0.0357(5) Uani 1 1 d . . .
O2D O 0.23098(15) 0.43958(15) -0.04880(12) 0.0370(5) Uani 1 1 d . . .
O3D O 0.36108(17) 0.28994(15) 0.00848(13) 0.0446(5) Uani 1 1 d . . .
C1A C 0.10016(19) 0.39149(19) 0.12045(17) 0.0312(6) Uani 1 1 d . . .
H1A1 H 0.0933 0.4036 0.1638 0.037 Uiso 1 1 calc R . .
C2A C 0.04929(19) 0.33934(19) 0.10856(17) 0.0301(6) Uani 1 1 d . . .
C3A C 0.0605(2) 0.3233(2) 0.04314(17) 0.0335(6) Uani 1 1 d . . .
C4A C 0.1202(2) 0.3558(2) -0.01098(18) 0.0363(7) Uani 1 1 d . . .
C5A C 0.1698(2) 0.4053(2) 0.00543(17) 0.0335(6) Uani 1 1 d . . .
C6A C 0.1607(2) 0.42584(19) 0.06915(17) 0.0310(6) Uani 1 1 d . . .
C7A C 0.1286(3) 0.3395(3) -0.0824(2) 0.0505(9) Uani 1 1 d . . .
H7A1 H 0.1276 0.3957 -0.1261 0.076 Uiso 1 1 calc R . .
H7A2 H 0.0782 0.3189 -0.0903 0.076 Uiso 1 1 calc R . .
H7A3 H 0.1852 0.2934 -0.0765 0.076 Uiso 1 1 calc R . .
C8A C -0.01517(19) 0.29930(19) 0.16593(17) 0.0302(6) Uani 1 1 d . . .
H8A H -0.0605 0.2894 0.1371 0.036 Uiso 1 1 calc R . .
C9A C -0.0690(2) 0.3652(2) 0.19950(19) 0.0364(7) Uani 1 1 d . . .
H9A1 H -0.0266 0.3722 0.2323 0.044 Uiso 1 1 calc R . .
H9A2 H -0.0962 0.4251 0.1573 0.044 Uiso 1 1 calc R . .
C10A C -0.1444(2) 0.3323(2) 0.2464(2) 0.0464(8) Uani 1 1 d . . .
H10A H -0.1165 0.2742 0.2904 0.056 Uiso 1 1 calc R . .
H10B H -0.1743 0.3764 0.2663 0.056 Uiso 1 1 calc R . .
C11A C -0.2162(3) 0.3198(3) 0.2017(3) 0.0564(10) Uani 1 1 d . . .
H11A H -0.2331 0.3710 0.1517 0.085 Uiso 1 1 calc R . .
H11B H -0.2692 0.3164 0.2294 0.085 Uiso 1 1 calc R . .
H11C H -0.1919 0.2640 0.1956 0.085 Uiso 1 1 calc R . .
C12A C -0.0360(2) 0.1386(2) 0.01361(19) 0.0391(7) Uani 1 1 d . . .
C13A C -0.0321(3) 0.1692(3) -0.0654(2) 0.0582(10) Uani 1 1 d . . .
H13A H 0.0072 0.2039 -0.0894 0.070 Uiso 1 1 calc R . .
C14A C -0.0864(4) 0.1485(3) -0.1087(3) 0.0688(12) Uani 1 1 d . . .
H14A H -0.0839 0.1696 -0.1618 0.083 Uiso 1 1 calc R . .
C15A C -0.1437(3) 0.0970(3) -0.0735(3) 0.0638(12) Uani 1 1 d . . .
H15A H -0.1795 0.0825 -0.1027 0.077 Uiso 1 1 calc R . .
C16A C -0.1486(4) 0.0667(4) 0.0038(3) 0.0808(16) Uani 1 1 d . . .
H16A H -0.1882 0.0321 0.0273 0.097 Uiso 1 1 calc R . .
C17A C -0.0941(3) 0.0877(3) 0.0480(2) 0.0674(13) Uani 1 1 d . . .
H17A H -0.0975 0.0668 0.1009 0.081 Uiso 1 1 calc R . .
C1B C 0.08379(18) 0.19262(19) 0.29493(16) 0.0280(6) Uani 1 1 d . . .
H1B1 H 0.0803 0.2440 0.3038 0.034 Uiso 1 1 calc R . .
C2B C 0.13399(18) 0.10622(19) 0.34996(16) 0.0275(5) Uani 1 1 d . . .
C3B C 0.13991(18) 0.03115(18) 0.33336(16) 0.0276(5) Uani 1 1 d . . .
C4B C 0.09770(19) 0.03835(19) 0.26617(16) 0.0293(6) Uani 1 1 d . . .
C5B C 0.04727(18) 0.12642(19) 0.21459(16) 0.0284(6) Uani 1 1 d . . .
C6B C 0.03860(18) 0.20466(19) 0.22700(16) 0.0284(6) Uani 1 1 d . . .
C7B C 0.1060(2) -0.0452(2) 0.25158(18) 0.0372(7) Uani 1 1 d . . .
H7B1 H 0.0630 -0.0293 0.2085 0.056 Uiso 1 1 calc R . .
H7B2 H 0.0932 -0.0927 0.2967 0.056 Uiso 1 1 calc R . .
H7B3 H 0.1670 -0.0669 0.2402 0.056 Uiso 1 1 calc R . .
C8B C 0.18186(19) 0.0921(2) 0.42528(16) 0.0298(6) Uani 1 1 d . . .
H8B H 0.1872 0.0290 0.4627 0.036 Uiso 1 1 calc R . .
C9B C 0.1290(2) 0.1554(2) 0.46070(18) 0.0352(6) Uani 1 1 d . . .
H9B1 H 0.1636 0.1416 0.5084 0.042 Uiso 1 1 calc R . .
H9B2 H 0.1239 0.2186 0.4255 0.042 Uiso 1 1 calc R . .
C10B C 0.0333(2) 0.1463(2) 0.4778(2) 0.0414(7) Uani 1 1 d . . .
H10C H -0.0061 0.1746 0.4295 0.050 Uiso 1 1 calc R . .
H10D H 0.0364 0.0817 0.5023 0.050 Uiso 1 1 calc R . .
C11B C -0.0083(3) 0.1910(4) 0.5300(3) 0.0659(12) Uani 1 1 d . . .
H11D H 0.0299 0.1625 0.5782 0.099 Uiso 1 1 calc R . .
H11E H -0.0682 0.1836 0.5393 0.099 Uiso 1 1 calc R . .
H11F H -0.0128 0.2554 0.5055 0.099 Uiso 1 1 calc R . .
C12B C 0.3186(2) -0.2156(2) 0.44569(18) 0.0371(7) Uani 1 1 d . . .
C13B C 0.3896(3) -0.2729(3) 0.4266(2) 0.0546(9) Uani 1 1 d . . .
H13B H 0.4248 -0.2475 0.3879 0.065 Uiso 1 1 calc R . .
C14B C 0.4082(3) -0.3672(3) 0.4649(3) 0.0678(12) Uani 1 1 d . . .
H14B H 0.4559 -0.4053 0.4522 0.081 Uiso 1 1 calc R . .
C15B C 0.3552(3) -0.4046(3) 0.5222(2) 0.0621(11) Uani 1 1 d . . .
H15B H 0.3670 -0.4681 0.5477 0.075 Uiso 1 1 calc R . .
C16B C 0.2860(3) -0.3491(3) 0.5416(3) 0.0634(11) Uani 1 1 d . . .
H16B H 0.2511 -0.3748 0.5805 0.076 Uiso 1 1 calc R . .
C17B C 0.2671(3) -0.2540(2) 0.5034(2) 0.0517(9) Uani 1 1 d . . .
H17B H 0.2198 -0.2163 0.5169 0.062 Uiso 1 1 calc R . .
C1C C 0.29971(19) 0.1823(2) 0.38599(16) 0.0303(6) Uani 1 1 d . . .
H1C1 H 0.2525 0.2353 0.3768 0.036 Uiso 1 1 calc R . .
C2C C 0.38819(19) 0.1889(2) 0.37280(16) 0.0305(6) Uani 1 1 d . . .
C3C C 0.45647(18) 0.1077(2) 0.38573(17) 0.0316(6) Uani 1 1 d . . .
C4C C 0.44158(19) 0.0220(2) 0.41130(16) 0.0326(6) Uani 1 1 d . . .
C5C C 0.3516(2) 0.0213(2) 0.42417(16) 0.0306(6) Uani 1 1 d . . .
C6C C 0.27999(19) 0.0988(2) 0.41239(16) 0.0300(6) Uani 1 1 d . . .
C7C C 0.5166(2) -0.0627(2) 0.4222(2) 0.0394(7) Uani 1 1 d . . .
H7C1 H 0.5025 -0.1158 0.4601 0.059 Uiso 1 1 calc R . .
H7C2 H 0.5734 -0.0590 0.4396 0.059 Uiso 1 1 calc R . .
H7C3 H 0.5220 -0.0677 0.3740 0.059 Uiso 1 1 calc R . .
C8C C 0.4102(2) 0.2806(2) 0.34205(18) 0.0335(6) Uani 1 1 d . . .
H8C H 0.4750 0.2668 0.3586 0.040 Uiso 1 1 calc R . .
C9C C 0.3561(2) 0.3473(3) 0.3740(2) 0.0457(8) Uani 1 1 d . . .
H9C1 H 0.3661 0.4068 0.3449 0.055 Uiso 1 1 calc R . .
H9C2 H 0.2913 0.3548 0.3653 0.055 Uiso 1 1 calc R . .
C10C C 0.3790(4) 0.3196(3) 0.4553(3) 0.0706(12) Uani 1 1 d . . .
H10E H 0.4451 0.2991 0.4668 0.085 Uiso 1 1 calc R . .
H10F H 0.3558 0.2683 0.4855 0.085 Uiso 1 1 calc R . .
C11C C 0.3383(5) 0.3994(5) 0.4791(4) 0.110(2) Uani 1 1 d . . .
H11G H 0.3446 0.4558 0.4396 0.165 Uiso 1 1 calc R . .
H11H H 0.3706 0.3865 0.5269 0.165 Uiso 1 1 calc R . .
H11I H 0.2747 0.4053 0.4854 0.165 Uiso 1 1 calc R . .
C12C C 0.7037(2) 0.1043(2) 0.31571(19) 0.0385(7) Uani 1 1 d . . .
C13C C 0.7604(3) 0.0604(3) 0.2770(3) 0.0603(10) Uani 1 1 d . . .
H13C H 0.7360 0.0457 0.2412 0.072 Uiso 1 1 calc R . .
C14C C 0.8553(3) 0.0385(4) 0.2929(3) 0.0753(14) Uani 1 1 d . . .
H14C H 0.8943 0.0104 0.2665 0.090 Uiso 1 1 calc R . .
C15C C 0.8914(3) 0.0579(3) 0.3463(3) 0.0670(13) Uani 1 1 d . . .
H15C H 0.9546 0.0421 0.3564 0.080 Uiso 1 1 calc R . .
C16C C 0.8355(2) 0.1004(3) 0.3854(2) 0.0590(11) Uani 1 1 d . . .
H16C H 0.8609 0.1132 0.4219 0.071 Uiso 1 1 calc R . .
C17C C 0.7413(2) 0.1241(3) 0.3702(2) 0.0475(8) Uani 1 1 d . . .
H17C H 0.7032 0.1532 0.3964 0.057 Uiso 1 1 calc R . .
C1D C 0.3171(2) 0.37972(19) 0.20984(18) 0.0316(6) Uani 1 1 d . . .
H1D1 H 0.2660 0.3929 0.2348 0.038 Uiso 1 1 calc R . .
C2D C 0.30851(19) 0.41816(19) 0.12993(17) 0.0309(6) Uani 1 1 d . . .
C3D C 0.3857(2) 0.3962(2) 0.09426(18) 0.0333(6) Uani 1 1 d . . .
C4D C 0.4707(2) 0.3389(2) 0.13432(19) 0.0358(6) Uani 1 1 d . . .
C5D C 0.47453(19) 0.3030(2) 0.21382(18) 0.0338(6) Uani 1 1 d . . .
C6D C 0.39981(19) 0.32191(19) 0.25423(17) 0.0310(6) Uani 1 1 d . . .
C7D C 0.5529(2) 0.3183(3) 0.0932(2) 0.0471(8) Uani 1 1 d . . .
H7D1 H 0.5489 0.2730 0.0758 0.071 Uiso 1 1 calc R . .
H7D2 H 0.6077 0.2952 0.1279 0.071 Uiso 1 1 calc R . .
H7D3 H 0.5546 0.3735 0.0494 0.071 Uiso 1 1 calc R . .
C8D C 0.2172(2) 0.48265(19) 0.08154(18) 0.0326(6) Uani 1 1 d . . .
H8D H 0.2322 0.5205 0.0305 0.039 Uiso 1 1 calc R . .
C9D C 0.1653(2) 0.5487(2) 0.1147(2) 0.0389(7) Uani 1 1 d . . .
H9D1 H 0.1506 0.5132 0.1659 0.047 Uiso 1 1 calc R . .
H9D2 H 0.1081 0.5866 0.0823 0.047 Uiso 1 1 calc R . .
C10D C 0.2192(3) 0.6112(3) 0.1205(3) 0.0566(10) Uani 1 1 d . . .
H10G H 0.1805 0.6543 0.1379 0.068 Uiso 1 1 calc R . .
H10H H 0.2716 0.5739 0.1591 0.068 Uiso 1 1 calc R . .
C11D C 0.2525(4) 0.6643(3) 0.0454(4) 0.0805(15) Uani 1 1 d . . .
H11J H 0.3041 0.6241 0.0355 0.121 Uiso 1 1 calc R . .
H11K H 0.2704 0.7135 0.0488 0.121 Uiso 1 1 calc R . .
H11L H 0.2042 0.6892 0.0041 0.121 Uiso 1 1 calc R . .
C12D C 0.3760(2) 0.4368(2) -0.12554(19) 0.0398(7) Uani 1 1 d . . .
C13D C 0.4490(3) 0.4725(3) -0.1365(2) 0.0555(10) Uani 1 1 d . . .
H13D H 0.4764 0.4772 -0.0960 0.067 Uiso 1 1 calc R . .
C14D C 0.4818(3) 0.5016(3) -0.2087(3) 0.0647(12) Uani 1 1 d . . .
H14D H 0.5322 0.5243 -0.2160 0.078 Uiso 1 1 calc R . .
C15D C 0.4404(3) 0.4969(3) -0.2683(2) 0.0669(12) Uani 1 1 d . . .
H15D H 0.4621 0.5173 -0.3165 0.080 Uiso 1 1 calc R . .
C16D C 0.3669(4) 0.4622(4) -0.2585(3) 0.0829(16) Uani 1 1 d . . .
H16D H 0.3388 0.4593 -0.2997 0.100 Uiso 1 1 calc R . .
C17D C 0.3347(3) 0.4316(4) -0.1862(2) 0.0717(14) Uani 1 1 d . . .
H17D H 0.2852 0.4076 -0.1789 0.086 Uiso 1 1 calc R . .
O1S O 0.1020(4) 0.6944(3) 0.3304(3) 0.1111(14) Uani 1 1 d . . .
C1S C 0.1961(6) 0.6850(7) 0.3199(5) 0.152(4) Uani 1 1 d . . .
H1S1 H 0.2014 0.7277 0.2687 0.228 Uiso 1 1 calc R . .
H1S2 H 0.2262 0.6234 0.3266 0.228 Uiso 1 1 calc R . .
H1S3 H 0.2241 0.6976 0.3572 0.228 Uiso 1 1 calc R . .
O1W O 0.0984(3) 0.4000(3) 0.4862(2) 0.0883(11) Uani 1 1 d . . .
O2W O 0.0852(3) 0.5723(3) 0.4808(2) 0.0959(12) Uani 1 1 d . . .
O3W O 0.0164(3) 0.6292(3) 0.2452(2) 0.1016(13) Uani 1 1 d . . .
O4W O -0.1158(3) 0.4492(4) 0.3662(3) 0.1094(15) Uani 1 1 d . . .
O5W O -0.1697(5) 0.6394(5) 0.2746(4) 0.122(2) Uiso 0.75 1 d P . .
O6W O -0.1885(7) 0.7397(7) 0.3759(6) 0.114(3) Uiso 0.50 1 d P . .
O7W O -0.0717(6) 0.8338(6) 0.2760(5) 0.100(2) Uiso 0.50 1 d P . .
O8W O 0.3343 0.1808(17) -0.1193(15) 0.148(8) Uiso 0.25 1 d P . .
O9W O -0.2318(11) 0.9237(12) 0.1712(10) 0.193(6) Uiso 0.50 1 d P . .
O10W O -0.3500(11) 0.8783(11) 0.2923(9) 0.187(6) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.486(5) . ?
N1 C2 1.541(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
O1 C4 1.420(5) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C3 1.496(6) . ?
C2 C4 1.513(6) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.545(6) . ?
C4 H4 0.9800 . ?
C5 C6 1.373(7) . ?
C5 C10 1.380(7) . ?
C6 C7 1.395(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.357(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.341(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
P1A O3A 1.459(2) . ?
P1A O2A 1.586(2) . ?
P1A O1A 1.591(2) . ?
P1A C12A 1.772(3) . ?
O1A C3A 1.414(3) . ?
O2A C5B 1.408(3) . ?
P1B O3B 1.459(2) . ?
P1B O2B 1.590(2) . ?
P1B O1B 1.597(2) . ?
P1B C12B 1.774(3) . ?
O1B C3B 1.412(3) . ?
O2B C5C 1.420(3) . ?
P1C O3C 1.468(2) . ?
P1C O1C 1.589(2) . ?
P1C O2C 1.593(2) . ?
P1C C12C 1.764(3) . ?
O1C C3C 1.416(3) . ?
O2C C5D 1.411(3) . ?
P1D O3D 1.469(2) . ?
P1D O2D 1.580(2) . ?
P1D O1D 1.593(2) . ?
P1D C12D 1.776(3) . ?
O1D C3D 1.419(4) . ?
O2D C5A 1.427(3) . ?
C1A C6A 1.390(4) . ?
C1A C2A 1.397(4) . ?
C1A H1A1 0.9300 . ?
C2A C3A 1.383(4) . ?
C2A C8A 1.525(4) . ?
C3A C4A 1.401(4) . ?
C4A C5A 1.385(4) . ?
C4A C7A 1.497(5) . ?
C5A C6A 1.393(4) . ?
C6A C8D 1.530(4) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A C6B 1.528(4) . ?
C8A C9A 1.542(4) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.525(5) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.512(5) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C17A 1.366(5) . ?
C12A C13A 1.386(5) . ?
C13A C14A 1.383(6) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.364(7) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.358(7) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.399(6) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C1B C6B 1.395(4) . ?
C1B C2B 1.395(4) . ?
C1B H1B1 0.9300 . ?
C2B C3B 1.397(4) . ?
C2B C8B 1.526(4) . ?
C3B C4B 1.393(4) . ?
C4B C5B 1.392(4) . ?
C4B C7B 1.507(4) . ?
C5B C6B 1.395(4) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B C9B 1.530(4) . ?
C8B C6C 1.539(4) . ?
C8B H8B 0.9800 . ?
C9B C10B 1.525(4) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.516(5) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C17B 1.379(5) . ?
C12B C13B 1.392(5) . ?
C13B C14B 1.381(6) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.385(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.362(7) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.392(5) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C1C C6C 1.389(4) . ?
C1C C2C 1.394(4) . ?
C1C H1C1 0.9300 . ?
C2C C3C 1.397(4) . ?
C2C C8C 1.525(4) . ?
C3C C4C 1.391(4) . ?
C4C C5C 1.393(4) . ?
C4C C7C 1.497(4) . ?
C5C C6C 1.385(4) . ?
C7C H7C1 0.9600 . ?
C7C H7C2 0.9600 . ?
C7C H7C3 0.9600 . ?
C8C C6D 1.520(4) . ?
C8C C9C 1.532(4) . ?
C8C H8C 0.9800 . ?
C9C C10C 1.445(6) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.555(7) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C C13C 1.386(5) . ?
C12C C17C 1.391(5) . ?
C13C C14C 1.400(6) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.356(7) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.371(7) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.385(5) . ?
C16C H16C 0.9300 . ?
C17C H17C 0.9300 . ?
C1D C2D 1.383(4) . ?
C1D C6D 1.394(4) . ?
C1D H1D1 0.9300 . ?
C2D C3D 1.390(4) . ?
C2D C8D 1.536(4) . ?
C3D C4D 1.392(4) . ?
C4D C5D 1.379(4) . ?
C4D C7D 1.506(4) . ?
C5D C6D 1.404(4) . ?
C7D H7D1 0.9600 . ?
C7D H7D2 0.9600 . ?
C7D H7D3 0.9600 . ?
C8D C9D 1.529(4) . ?
C8D H8D 0.9800 . ?
C9D C10D 1.531(5) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D C11D 1.505(7) . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C12D C13D 1.374(5) . ?
C12D C17D 1.375(6) . ?
C13D C14D 1.394(5) . ?
C13D H13D 0.9300 . ?
C14D C15D 1.354(7) . ?
C14D H14D 0.9300 . ?
C15D C16D 1.372(7) . ?
C15D H15D 0.9300 . ?
C16D C17D 1.392(6) . ?
C16D H16D 0.9300 . ?
C17D H17D 0.9300 . ?
O1S C1S 1.421(10) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 116.8(3) . . ?
C1 N1 H1A 108.1 . . ?
C2 N1 H1A 108.1 . . ?
C1 N1 H1B 108.1 . . ?
C2 N1 H1B 108.1 . . ?
H1A N1 H1B 107.3 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 C2 C4 115.7(4) . . ?
C3 C2 N1 105.1(3) . . ?
C4 C2 N1 106.9(3) . . ?
C3 C2 H2 109.6 . . ?
C4 C2 H2 109.6 . . ?
N1 C2 H2 109.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C2 109.8(3) . . ?
O1 C4 C5 111.3(3) . . ?
C2 C4 C5 109.8(3) . . ?
O1 C4 H4 108.6 . . ?
C2 C4 H4 108.6 . . ?
C5 C4 H4 108.6 . . ?
C6 C5 C10 118.2(4) . . ?
C6 C5 C4 121.9(4) . . ?
C10 C5 C4 119.9(4) . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.9(5) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O3A P1A O2A 112.86(13) . . ?
O3A P1A O1A 112.53(13) . . ?
O2A P1A O1A 106.56(12) . . ?
O3A P1A C12A 117.86(15) . . ?
O2A P1A C12A 102.66(14) . . ?
O1A P1A C12A 103.18(13) . . ?
C3A O1A P1A 121.45(18) . . ?
C5B O2A P1A 121.88(18) . . ?
O3B P1B O2B 113.36(13) . . ?
O3B P1B O1B 114.39(12) . . ?
O2B P1B O1B 104.97(11) . . ?
O3B P1B C12B 116.85(15) . . ?
O2B P1B C12B 103.06(13) . . ?
O1B P1B C12B 102.74(13) . . ?
C3B O1B P1B 120.02(17) . . ?
C5C O2B P1B 118.92(17) . . ?
O3C P1C O1C 114.57(13) . . ?
O3C P1C O2C 113.06(13) . . ?
O1C P1C O2C 105.33(12) . . ?
O3C P1C C12C 117.84(16) . . ?
O1C P1C C12C 102.58(13) . . ?
O2C P1C C12C 101.84(13) . . ?
C3C O1C P1C 121.03(18) . . ?
C5D O2C P1C 119.80(18) . . ?
O3D P1D O2D 113.45(13) . . ?
O3D P1D O1D 112.95(13) . . ?
O2D P1D O1D 106.32(12) . . ?
O3D P1D C12D 117.18(15) . . ?
O2D P1D C12D 103.21(14) . . ?
O1D P1D C12D 102.45(14) . . ?
C3D O1D P1D 119.11(18) . . ?
C5A O2D P1D 121.46(18) . . ?
C6A C1A C2A 121.7(3) . . ?
C6A C1A H1A1 119.1 . . ?
C2A C1A H1A1 119.1 . . ?
C3A C2A C1A 117.6(3) . . ?
C3A C2A C8A 120.5(3) . . ?
C1A C2A C8A 121.8(3) . . ?
C2A C3A C4A 123.7(3) . . ?
C2A C3A O1A 119.2(3) . . ?
C4A C3A O1A 117.1(3) . . ?
C5A C4A C3A 115.5(3) . . ?
C5A C4A C7A 122.3(3) . . ?
C3A C4A C7A 122.2(3) . . ?
C4A C5A C6A 124.1(3) . . ?
C4A C5A O2D 116.8(3) . . ?
C6A C5A O2D 119.1(3) . . ?
C1A C6A C5A 117.3(3) . . ?
C1A C6A C8D 122.4(3) . . ?
C5A C6A C8D 120.3(3) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2A C8A C6B 108.9(2) . . ?
C2A C8A C9A 113.2(2) . . ?
C6B C8A C9A 114.1(2) . . ?
C2A C8A H8A 106.7 . . ?
C6B C8A H8A 106.7 . . ?
C9A C8A H8A 106.7 . . ?
C10A C9A C8A 113.4(3) . . ?
C10A C9A H9A1 108.9 . . ?
C8A C9A H9A1 108.9 . . ?
C10A C9A H9A2 108.9 . . ?
C8A C9A H9A2 108.9 . . ?
H9A1 C9A H9A2 107.7 . . ?
C11A C10A C9A 114.4(3) . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C17A C12A C13A 119.0(3) . . ?
C17A C12A P1A 122.1(3) . . ?
C13A C12A P1A 118.8(3) . . ?
C14A C13A C12A 120.3(4) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C15A C14A C13A 120.0(4) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C16A C15A C14A 120.5(4) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C15A C16A C17A 119.9(4) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C12A C17A C16A 120.3(4) . . ?
C12A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C6B C1B C2B 122.2(3) . . ?
C6B C1B H1B1 118.9 . . ?
C2B C1B H1B1 118.9 . . ?
C1B C2B C3B 117.2(3) . . ?
C1B C2B C8B 122.6(3) . . ?
C3B C2B C8B 120.2(2) . . ?
C4B C3B C2B 123.6(3) . . ?
C4B C3B O1B 116.8(2) . . ?
C2B C3B O1B 119.5(2) . . ?
C5B C4B C3B 116.1(3) . . ?
C5B C4B C7B 122.6(3) . . ?
C3B C4B C7B 121.3(3) . . ?
C4B C5B C6B 123.6(3) . . ?
C4B C5B O2A 117.4(2) . . ?
C6B C5B O2A 118.9(2) . . ?
C1B C6B C5B 117.3(3) . . ?
C1B C6B C8A 122.5(3) . . ?
C5B C6B C8A 120.2(3) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C2B C8B C9B 114.1(2) . . ?
C2B C8B C6C 109.0(2) . . ?
C9B C8B C6C 112.6(2) . . ?
C2B C8B H8B 106.9 . . ?
C9B C8B H8B 106.9 . . ?
C6C C8B H8B 106.9 . . ?
C10B C9B C8B 113.5(3) . . ?
C10B C9B H9B1 108.9 . . ?
C8B C9B H9B1 108.9 . . ?
C10B C9B H9B2 108.9 . . ?
C8B C9B H9B2 108.9 . . ?
H9B1 C9B H9B2 107.7 . . ?
C11B C10B C9B 112.3(3) . . ?
C11B C10B H10C 109.1 . . ?
C9B C10B H10C 109.1 . . ?
C11B C10B H10D 109.1 . . ?
C9B C10B H10D 109.1 . . ?
H10C C10B H10D 107.9 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C17B C12B C13B 119.3(3) . . ?
C17B C12B P1B 122.5(3) . . ?
C13B C12B P1B 118.2(3) . . ?
C14B C13B C12B 120.4(4) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C13B C14B C15B 119.5(4) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C16B C15B C14B 120.5(4) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C17B 120.3(4) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C12B C17B C16B 120.0(4) . . ?
C12B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C6C C1C C2C 122.0(3) . . ?
C6C C1C H1C1 119.0 . . ?
C2C C1C H1C1 119.0 . . ?
C1C C2C C3C 116.9(3) . . ?
C1C C2C C8C 122.4(3) . . ?
C3C C2C C8C 120.6(3) . . ?
C4C C3C C2C 124.2(3) . . ?
C4C C3C O1C 116.8(3) . . ?
C2C C3C O1C 118.9(3) . . ?
C3C C4C C5C 115.1(3) . . ?
C3C C4C C7C 122.2(3) . . ?
C5C C4C C7C 122.6(3) . . ?
C6C C5C C4C 124.1(3) . . ?
C6C C5C O2B 119.4(2) . . ?
C4C C5C O2B 116.5(3) . . ?
C5C C6C C1C 117.6(3) . . ?
C5C C6C C8B 120.6(3) . . ?
C1C C6C C8B 121.7(3) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C6D C8C C2C 108.7(2) . . ?
C6D C8C C9C 113.0(3) . . ?
C2C C8C C9C 114.2(3) . . ?
C6D C8C H8C 106.8 . . ?
C2C C8C H8C 106.8 . . ?
C9C C8C H8C 106.8 . . ?
C10C C9C C8C 115.1(3) . . ?
C10C C9C H9C1 108.5 . . ?
C8C C9C H9C1 108.5 . . ?
C10C C9C H9C2 108.5 . . ?
C8C C9C H9C2 108.5 . . ?
H9C1 C9C H9C2 107.5 . . ?
C9C C10C C11C 111.9(4) . . ?
C9C C10C H10E 109.2 . . ?
C11C C10C H10E 109.2 . . ?
C9C C10C H10F 109.2 . . ?
C11C C10C H10F 109.2 . . ?
H10E C10C H10F 107.9 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C17C 120.1(3) . . ?
C13C C12C P1C 119.7(3) . . ?
C17C C12C P1C 120.1(3) . . ?
C12C C13C C14C 118.5(4) . . ?
C12C C13C H13C 120.8 . . ?
C14C C13C H13C 120.8 . . ?
C15C C14C C13C 121.0(4) . . ?
C15C C14C H14C 119.5 . . ?
C13C C14C H14C 119.5 . . ?
C14C C15C C16C 120.7(4) . . ?
C14C C15C H15C 119.6 . . ?
C16C C15C H15C 119.6 . . ?
C15C C16C C17C 119.8(4) . . ?
C15C C16C H16C 120.1 . . ?
C17C C16C H16C 120.1 . . ?
C16C C17C C12C 119.9(4) . . ?
C16C C17C H17C 120.1 . . ?
C12C C17C H17C 120.1 . . ?
C2D C1D C6D 122.1(3) . . ?
C2D C1D H1D1 118.9 . . ?
C6D C1D H1D1 118.9 . . ?
C1D C2D C3D 117.7(3) . . ?
C1D C2D C8D 121.7(3) . . ?
C3D C2D C8D 120.6(3) . . ?
C2D C3D C4D 123.8(3) . . ?
C2D C3D O1D 119.0(3) . . ?
C4D C3D O1D 117.2(3) . . ?
C5D C4D C3D 115.6(3) . . ?
C5D C4D C7D 122.5(3) . . ?
C3D C4D C7D 121.9(3) . . ?
C4D C5D C6D 124.1(3) . . ?
C4D C5D O2C 117.2(3) . . ?
C6D C5D O2C 118.6(3) . . ?
C1D C6D C5D 116.7(3) . . ?
C1D C6D C8C 122.5(3) . . ?
C5D C6D C8C 120.8(3) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C9D C8D C6A 113.6(2) . . ?
C9D C8D C2D 112.9(3) . . ?
C6A C8D C2D 109.5(2) . . ?
C9D C8D H8D 106.8 . . ?
C6A C8D H8D 106.8 . . ?
C2D C8D H8D 106.8 . . ?
C8D C9D C10D 113.3(3) . . ?
C8D C9D H9D1 108.9 . . ?
C10D C9D H9D1 108.9 . . ?
C8D C9D H9D2 108.9 . . ?
C10D C9D H9D2 108.9 . . ?
H9D1 C9D H9D2 107.7 . . ?
C11D C10D C9D 113.7(4) . . ?
C11D C10D H10G 108.8 . . ?
C9D C10D H10G 108.8 . . ?
C11D C10D H10H 108.8 . . ?
C9D C10D H10H 108.8 . . ?
H10G C10D H10H 107.7 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C13D C12D C17D 119.8(3) . . ?
C13D C12D P1D 121.4(3) . . ?
C17D C12D P1D 118.8(3) . . ?
C12D C13D C14D 119.8(4) . . ?
C12D C13D H13D 120.1 . . ?
C14D C13D H13D 120.1 . . ?
C15D C14D C13D 120.1(4) . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 120.8(4) . . ?
C14D C15D H15D 119.6 . . ?
C16D C15D H15D 119.6 . . ?
C15D C16D C17D 119.4(4) . . ?
C15D C16D H16D 120.3 . . ?
C17D C16D H16D 120.3 . . ?
C12D C17D C16D 120.1(4) . . ?
C12D C17D H17D 119.9 . . ?
C16D C17D H17D 119.9 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_pseudoefedrine
_database_code_depnum_ccdc_archive 'CCDC 1034902'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C68 H68 P4 O12), (C10 h16 N O Cl), 6 (C H4 O)'
_chemical_formula_sum            'C84 H108 Cl N O19 P4'
_chemical_formula_weight         1595.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.3520(10)
_cell_length_b                   15.2830(10)
_cell_length_c                   19.9440(10)
_cell_angle_alpha                104.2200(10)
_cell_angle_beta                 95.8420(10)
_cell_angle_gamma                90.9230(10)
_cell_volume                     4214.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    487
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      26.98


_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53434
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.98
_reflns_number_total             18274
_reflns_number_gt                13371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0849P)²+9.6239P] 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         18274
_refine_ls_number_parameters     945
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.2102
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.074
_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
N1 N 0.2282(4) 0.7604(3) 0.7427(2) 0.0575(13) Uani 1 1 d D . .
C1 C 0.3309(4) 0.7725(3) 0.7393(3) 0.0663(15) Uani 1 1 d . . .
H1C H 0.3421 0.7722 0.6916 0.100 Uiso 1 1 calc R . .
H1D H 0.3637 0.7229 0.7532 0.100 Uiso 1 1 calc R . .
H1E H 0.3543 0.8302 0.7708 0.100 Uiso 1 1 calc R . .
O1 O 0.1541(2) 0.7547(2) 0.61186(15) 0.0480(7) Uani 0.50 1 d PD A 1
H1 H 0.1950 0.7843 0.5984 0.058 Uiso 0.50 1 calc PR A 1
C3 C 0.1530(3) 0.9016(3) 0.7916(2) 0.0484(10) Uani 0.50 1 d PD A 1
H3A H 0.1247 0.9561 0.7826 0.073 Uiso 0.50 1 calc PR A 1
H3B H 0.2048 0.9188 0.8289 0.073 Uiso 0.50 1 calc PR A 1
H3C H 0.1057 0.8648 0.8056 0.073 Uiso 0.50 1 calc PR A 1
C2 C 0.1913(5) 0.8456(5) 0.7236(3) 0.0323(15) Uiso 0.50 1 d PD A 1
H2 H 0.2417 0.8804 0.7088 0.039 Uiso 0.50 1 calc PR A 1
C4 C 0.1133(5) 0.8106(5) 0.6647(3) 0.0358(16) Uiso 0.50 1 d PD A 1
H4 H 0.0608 0.7791 0.6799 0.043 Uiso 0.50 1 calc PR A 1
O1' O 0.1541(2) 0.7547(2) 0.61186(15) 0.0480(7) Uani 0.50 1 d P A 2
H1' H 0.1960 0.7548 0.5854 0.058 Uiso 0.50 1 calc PR A 2
C3' C 0.1530(3) 0.9016(3) 0.7916(2) 0.0484(10) Uani 0.50 1 d P A 2
H3'1 H 0.2177 0.9265 0.8006 0.073 Uiso 0.50 1 calc PR A 2
H3'2 H 0.1351 0.8851 0.8331 0.073 Uiso 0.50 1 calc PR A 2
H3'3 H 0.1110 0.9470 0.7801 0.073 Uiso 0.50 1 calc PR A 2
C2' C 0.1461(5) 0.8245(5) 0.7355(4) 0.0371(17) Uiso 0.50 1 d PD A 2
H2' H 0.0847 0.7913 0.7326 0.044 Uiso 0.50 1 calc PR A 2
C4' C 0.1580(6) 0.8453(4) 0.6656(4) 0.0396(18) Uiso 0.50 1 d PD A 2
H4' H 0.2197 0.8777 0.6680 0.048 Uiso 0.50 1 calc PR A 2
C5 C 0.0802(4) 0.8978(5) 0.6402(3) 0.0714(17) Uani 1 1 d . . .
C6 C -0.0137(4) 0.8931(4) 0.6317(3) 0.0627(13) Uani 1 1 d . A .
H6 H -0.0451 0.8437 0.6422 0.075 Uiso 1 1 calc R . .
C7 C -0.0664(4) 0.9547(4) 0.6088(4) 0.0778(18) Uani 1 1 d . . .
H7 H -0.1327 0.9506 0.6069 0.093 Uiso 1 1 calc R A .
C8 C -0.0250(6) 1.0201(6) 0.5894(6) 0.128(4) Uani 1 1 d . A .
H8 H -0.0605 1.0658 0.5753 0.154 Uiso 1 1 calc R . .
C9 C 0.0704(7) 1.0213(8) 0.5897(6) 0.143(4) Uani 1 1 d . . .
H9 H 0.1013 1.0644 0.5715 0.172 Uiso 1 1 calc R A .
C10 C 0.1223(5) 0.9589(8) 0.6167(5) 0.125(4) Uani 1 1 d . A .
H10 H 0.1887 0.9608 0.6180 0.150 Uiso 1 1 calc R . .
Cl1 Cl 0.73764(8) 0.64388(8) 0.76012(6) 0.0503(3) Uani 1 1 d . . .
P1A P 0.36674(7) 0.80310(6) 0.50982(5) 0.0283(2) Uani 1 1 d . . .
P1B P 0.43155(7) 1.06580(6) 0.81373(5) 0.0298(2) Uani 1 1 d . . .
P1C P 0.28771(7) 0.74596(6) 0.94750(5) 0.0292(2) Uani 1 1 d . . .
P1D P 0.21858(6) 0.48586(6) 0.64197(5) 0.0276(2) Uani 1 1 d . . .
O1A O 0.39748(18) 0.70185(15) 0.48410(12) 0.0292(5) Uani 1 1 d . . .
O2A O 0.46075(18) 0.86426(16) 0.53236(12) 0.0302(5) Uani 1 1 d . . .
O3A O 0.30559(19) 0.81540(19) 0.56562(13) 0.0380(6) Uani 1 1 d . . .
O1B O 0.51042(18) 1.05952(15) 0.76196(13) 0.0305(5) Uani 1 1 d . . .
O2B O 0.48363(18) 1.04402(15) 0.88206(13) 0.0310(5) Uani 1 1 d . . .
O3B O 0.34664(19) 1.00936(18) 0.78413(15) 0.0407(6) Uani 1 1 d . . .
O1C O 0.37871(17) 0.80910(16) 0.97967(12) 0.0294(5) Uani 1 1 d . . .
O2C O 0.32256(17) 0.64534(16) 0.93269(12) 0.0288(5) Uani 1 1 d . . .
O3C O 0.23754(19) 0.76830(18) 0.88661(14) 0.0392(6) Uani 1 1 d . . .
O1D O 0.26934(16) 0.44914(15) 0.70387(12) 0.0276(5) Uani 1 1 d . . .
O2D O 0.28722(17) 0.46849(15) 0.58280(12) 0.0293(5) Uani 1 1 d . . .
O3D O 0.19356(19) 0.58060(17) 0.66426(15) 0.0378(6) Uani 1 1 d . . .
C1A C 0.5119(2) 0.6010(2) 0.61943(17) 0.0276(7) Uani 1 1 d . . .
H1A1 H 0.5696 0.6060 0.6483 0.033 Uiso 1 1 calc R . .
C2A C 0.4987(2) 0.6568(2) 0.57358(17) 0.0265(7) Uani 1 1 d . . .
C3A C 0.4131(3) 0.6476(2) 0.53242(17) 0.0277(7) Uani 1 1 d . . .
C4A C 0.3413(3) 0.5852(2) 0.53355(18) 0.0305(7) Uani 1 1 d . . .
C5A C 0.3590(2) 0.5332(2) 0.58119(18) 0.0279(7) Uani 1 1 d . . .
C6A C 0.4427(2) 0.5379(2) 0.62399(17) 0.0268(7) Uani 1 1 d . . .
C7A C 0.2510(3) 0.5753(3) 0.4866(2) 0.0406(9) Uani 1 1 d . . .
H7A1 H 0.2309 0.5113 0.4708 0.061 Uiso 1 1 calc R . .
H7A2 H 0.2604 0.5991 0.4463 0.061 Uiso 1 1 calc R . .
H7A3 H 0.2027 0.6091 0.5122 0.061 Uiso 1 1 calc R . .
C8A C 0.5729(2) 0.7273(2) 0.56934(18) 0.0267(7) Uani 1 1 d . . .
H8A H 0.5605 0.7389 0.5221 0.032 Uiso 1 1 calc R . .
C9A C 0.6730(3) 0.6955(3) 0.5752(2) 0.0339(8) Uani 1 1 d . . .
H9A1 H 0.6767 0.6374 0.5404 0.041 Uiso 1 1 calc R . .
H9A2 H 0.6884 0.6845 0.6219 0.041 Uiso 1 1 calc R . .
C10A C 0.7464(3) 0.7636(3) 0.5640(2) 0.0476(11) Uani 1 1 d . . .
H10A H 0.7483 0.8187 0.6026 0.057 Uiso 1 1 calc R . .
H10B H 0.8088 0.7372 0.5663 0.057 Uiso 1 1 calc R . .
C11A C 0.7282(4) 0.7903(4) 0.4954(3) 0.0687(15) Uani 1 1 d . . .
H11A H 0.7154 0.7358 0.4573 0.103 Uiso 1 1 calc R . .
H11B H 0.7834 0.8236 0.4879 0.103 Uiso 1 1 calc R . .
H11C H 0.6739 0.8286 0.4969 0.103 Uiso 1 1 calc R . .
C12A C 0.3211(3) 0.8300(2) 0.43150(18) 0.0307(7) Uani 1 1 d . . .
C13A C 0.2618(4) 0.7687(3) 0.3833(2) 0.0544(12) Uani 1 1 d . . .
H13A H 0.2494 0.7104 0.3902 0.065 Uiso 1 1 calc R . .
C14A C 0.2201(4) 0.7921(4) 0.3247(3) 0.0725(18) Uani 1 1 d . . .
H14A H 0.1797 0.7495 0.2912 0.087 Uiso 1 1 calc R . .
C15A C 0.2367(4) 0.8762(4) 0.3149(3) 0.0595(13) Uani 1 1 d . . .
H15A H 0.2062 0.8925 0.2754 0.071 Uiso 1 1 calc R . .
C16A C 0.2976(3) 0.9370(3) 0.3618(2) 0.0457(10) Uani 1 1 d . . .
H16A H 0.3107 0.9946 0.3540 0.055 Uiso 1 1 calc R . .
C17A C 0.3399(3) 0.9149(3) 0.4205(2) 0.0420(9) Uani 1 1 d . . .
H17A H 0.3815 0.9573 0.4532 0.050 Uiso 1 1 calc R . .
C1B C 0.5980(2) 0.8350(2) 0.69052(18) 0.0268(7) Uani 1 1 d . . .
H1B1 H 0.6361 0.7915 0.7052 0.032 Uiso 1 1 calc R . .
C2B C 0.5834(2) 0.9156(2) 0.73882(18) 0.0268(7) Uani 1 1 d . . .
C3B C 0.5250(3) 0.9765(2) 0.71510(18) 0.0284(7) Uani 1 1 d . . .
C4B C 0.4828(3) 0.9623(2) 0.64772(19) 0.0301(7) Uani 1 1 d . . .
C5B C 0.5020(2) 0.8807(2) 0.60266(17) 0.0276(7) Uani 1 1 d . . .
C6B C 0.5585(2) 0.8167(2) 0.62195(18) 0.0268(7) Uani 1 1 d . . .
C7B C 0.4208(3) 1.0304(3) 0.6244(2) 0.0382(9) Uani 1 1 d . . .
H7B1 H 0.3565 1.0046 0.6117 0.057 Uiso 1 1 calc R . .
H7B2 H 0.4441 1.0456 0.5840 0.057 Uiso 1 1 calc R . .
H7B3 H 0.4214 1.0851 0.6624 0.057 Uiso 1 1 calc R . .
C8B C 0.6262(2) 0.9372(2) 0.81483(18) 0.0277(7) Uani 1 1 d . . .
H8B H 0.6299 1.0046 0.8320 0.033 Uiso 1 1 calc R . .
C9B C 0.7266(3) 0.9053(2) 0.8248(2) 0.0337(8) Uani 1 1 d . . .
H9B1 H 0.7463 0.9146 0.8752 0.040 Uiso 1 1 calc R . .
H9B2 H 0.7270 0.8397 0.8030 0.040 Uiso 1 1 calc R . .
C10B C 0.7959(3) 0.9543(3) 0.7937(3) 0.0486(11) Uani 1 1 d . . .
H10C H 0.7913 1.0202 0.8123 0.058 Uiso 1 1 calc R . .
H10D H 0.7794 0.9404 0.7426 0.058 Uiso 1 1 calc R . .
C11B C 0.8966(4) 0.9287(5) 0.8090(4) 0.0806(19) Uani 1 1 d . . .
H11D H 0.9102 0.9331 0.8590 0.121 Uiso 1 1 calc R . .
H11E H 0.9396 0.9698 0.7952 0.121 Uiso 1 1 calc R . .
H11F H 0.9047 0.8665 0.7828 0.121 Uiso 1 1 calc R . .
C12B C 0.4192(3) 1.1843(2) 0.84034(19) 0.0333(8) Uani 1 1 d . . .
C13B C 0.3377(4) 1.2201(3) 0.8189(3) 0.0559(12) Uani 1 1 d . . .
H13B H 0.2877 1.1811 0.7924 0.067 Uiso 1 1 calc R . .
C14B C 0.3278(4) 1.3124(3) 0.8356(3) 0.0646(14) Uani 1 1 d . . .
H14B H 0.2708 1.3368 0.8215 0.078 Uiso 1 1 calc R . .
C15B C 0.4010(4) 1.3688(3) 0.8729(3) 0.0588(14) Uani 1 1 d . . .
H15B H 0.3949 1.4324 0.8838 0.071 Uiso 1 1 calc R . .
C16B C 0.4817(4) 1.3338(3) 0.8942(2) 0.0550(13) Uani 1 1 d . . .
H16B H 0.5315 1.3731 0.9206 0.066 Uiso 1 1 calc R . .
C17B C 0.4921(4) 1.2409(3) 0.8778(2) 0.0455(10) Uani 1 1 d . . .
H17B H 0.5490 1.2167 0.8923 0.055 Uiso 1 1 calc R . .
C1C C 0.5657(2) 0.8145(2) 0.86786(17) 0.0256(7) Uani 1 1 d . . .
H1C1 H 0.6114 0.7764 0.8463 0.031 Uiso 1 1 calc R . .
C2C C 0.5067(2) 0.7816(2) 0.90829(17) 0.0252(7) Uani 1 1 d . . .
C3C C 0.4384(2) 0.8386(2) 0.93690(17) 0.0268(7) Uani 1 1 d . . .
C4C C 0.4279(3) 0.9260(2) 0.92859(18) 0.0288(7) Uani 1 1 d . . .
C5C C 0.4894(3) 0.9543(2) 0.88830(18) 0.0285(7) Uani 1 1 d . . .
C6C C 0.5598(2) 0.9018(2) 0.85790(17) 0.0268(7) Uani 1 1 d . . .
C7C C 0.3537(3) 0.9855(2) 0.9611(2) 0.0348(8) Uani 1 1 d . . .
H7C1 H 0.3799 1.0474 0.9797 0.052 Uiso 1 1 calc R . .
H7C2 H 0.3321 0.9628 0.9990 0.052 Uiso 1 1 calc R . .
H7C3 H 0.3007 0.9851 0.9259 0.052 Uiso 1 1 calc R . .
C8C C 0.5133(2) 0.6859(2) 0.91843(18) 0.0259(7) Uani 1 1 d . . .
H8C H 0.4868 0.6862 0.9629 0.031 Uiso 1 1 calc R . .
C9C C 0.6146(3) 0.6566(2) 0.9263(2) 0.0331(8) Uani 1 1 d . . .
H9C1 H 0.6435 0.6574 0.8834 0.040 Uiso 1 1 calc R . .
H9C2 H 0.6504 0.7009 0.9654 0.040 Uiso 1 1 calc R . .
C10C C 0.6227(3) 0.5625(3) 0.9395(2) 0.0424(9) Uani 1 1 d . . .
H10E H 0.5827 0.5570 0.9759 0.051 Uiso 1 1 calc R . .
H10F H 0.6000 0.5165 0.8964 0.051 Uiso 1 1 calc R . .
C11C C 0.7239(4) 0.5451(4) 0.9626(4) 0.0755(17) Uani 1 1 d . . .
H11G H 0.7633 0.5489 0.9260 0.113 Uiso 1 1 calc R . .
H11H H 0.7269 0.4847 0.9712 0.113 Uiso 1 1 calc R . .
H11I H 0.7463 0.5904 1.0054 0.113 Uiso 1 1 calc R . .
C12C C 0.2251(3) 0.7538(3) 1.0211(2) 0.0371(9) Uani 1 1 d . . .
C13C C 0.1489(3) 0.8068(4) 1.0284(3) 0.0601(13) Uani 1 1 d . . .
H13C H 0.1292 0.8384 0.9943 0.072 Uiso 1 1 calc R . .
C14C C 0.1000(4) 0.8138(5) 1.0873(3) 0.0772(18) Uani 1 1 d . . .
H14C H 0.0473 0.8506 1.0934 0.093 Uiso 1 1 calc R . .
C15C C 0.1290(4) 0.7677(5) 1.1353(3) 0.0724(17) Uani 1 1 d . . .
H15C H 0.0954 0.7723 1.1746 0.087 Uiso 1 1 calc R . .
C16C C 0.2040(5) 0.7158(5) 1.1287(3) 0.0760(17) Uani 1 1 d . . .
H16C H 0.2228 0.6843 1.1630 0.091 Uiso 1 1 calc R . .
C17C C 0.2540(4) 0.7083(4) 1.0717(3) 0.0591(13) Uani 1 1 d . . .
H17C H 0.3076 0.6725 1.0672 0.071 Uiso 1 1 calc R . .
H1D1 H 0.5432 0.5906 0.7899 0.071 Uiso 1 1 d R . .
C1D C 0.4810(2) 0.5800(2) 0.79683(17) 0.0253(7) Uani 1 1 d . . .
C2D C 0.4224(2) 0.5221(2) 0.74345(17) 0.0244(7) Uani 1 1 d . . .
C3D C 0.3304(2) 0.5092(2) 0.75583(17) 0.0256(7) Uani 1 1 d . . .
C4D C 0.2938(2) 0.5494(2) 0.81738(18) 0.0263(7) Uani 1 1 d . . .
C5D C 0.3562(2) 0.6056(2) 0.86841(17) 0.0257(7) Uani 1 1 d . . .
C6D C 0.4498(2) 0.6221(2) 0.86000(17) 0.0246(7) Uani 1 1 d . . .
C7D C 0.1932(3) 0.5327(3) 0.8283(2) 0.0366(8) Uani 1 1 d . . .
H7D1 H 0.1862 0.5508 0.8782 0.055 Uiso 1 1 calc R . .
H7D2 H 0.1758 0.4682 0.8103 0.055 Uiso 1 1 calc R . .
H7D3 H 0.1523 0.5680 0.8037 0.055 Uiso 1 1 calc R . .
C8D C 0.4565(2) 0.4761(2) 0.67382(17) 0.0256(7) Uani 1 1 d . . .
H8D H 0.4149 0.4209 0.6534 0.031 Uiso 1 1 calc R . .
C9D C 0.5575(3) 0.4442(2) 0.68079(19) 0.0312(8) Uani 1 1 d . . .
H9D1 H 0.5757 0.4177 0.6337 0.037 Uiso 1 1 calc R . .
H9D2 H 0.6003 0.4971 0.7027 0.037 Uiso 1 1 calc R . .
C10D C 0.5695(3) 0.3744(3) 0.7239(2) 0.0401(9) Uani 1 1 d . . .
H10G H 0.5539 0.4021 0.7716 0.048 Uiso 1 1 calc R . .
H10H H 0.6362 0.3587 0.7275 0.048 Uiso 1 1 calc R . .
C11D C 0.5087(3) 0.2875(3) 0.6941(3) 0.0516(11) Uani 1 1 d . . .
H11J H 0.4427 0.3006 0.6985 0.077 Uiso 1 1 calc R . .
H11K H 0.5273 0.2425 0.7198 0.077 Uiso 1 1 calc R . .
H11L H 0.5173 0.2640 0.6449 0.077 Uiso 1 1 calc R . .
C12D C 0.1269(3) 0.4032(2) 0.60645(19) 0.0317(8) Uani 1 1 d . . .
C13D C 0.0978(4) 0.3432(4) 0.6422(3) 0.0655(15) Uani 1 1 d . . .
H13D H 0.1281 0.3438 0.6870 0.079 Uiso 1 1 calc R . .
C14D C 0.0236(5) 0.2818(5) 0.6124(3) 0.088(2) Uani 1 1 d . . .
H14D H 0.0034 0.2407 0.6373 0.106 Uiso 1 1 calc R . .
C15D C -0.0202(4) 0.2791(4) 0.5488(3) 0.0605(14) Uani 1 1 d . . .
H15D H -0.0701 0.2359 0.5289 0.073 Uiso 1 1 calc R . .
C16D C 0.0074(4) 0.3390(4) 0.5132(3) 0.0643(15) Uani 1 1 d . . .
H16D H -0.0236 0.3380 0.4686 0.077 Uiso 1 1 calc R . .
C17D C 0.0804(3) 0.4008(4) 0.5421(3) 0.0579(13) Uani 1 1 d . . .
H17D H 0.0990 0.4426 0.5171 0.069 Uiso 1 1 calc R . .
C1S C 0.0731(8) 1.1480(8) 0.7699(6) 0.152(4) Uiso 1 1 d . . .
H1S1 H 0.1208 1.1468 0.8084 0.228 Uiso 1 1 calc R . .
H1S2 H 0.0946 1.1151 0.7259 0.228 Uiso 1 1 calc R . .
H1S3 H 0.0144 1.1192 0.7767 0.228 Uiso 1 1 calc R . .
O1S O 0.0578(6) 1.2384(6) 0.7678(5) 0.180(3) Uiso 1 1 d . . .
C2S C 0.9459(6) 0.6076(6) 0.6554(5) 0.113(3) Uiso 1 1 d . . .
H2S1 H 1.0119 0.6144 0.6481 0.169 Uiso 1 1 calc R . .
H2S2 H 0.9082 0.5862 0.6103 0.169 Uiso 1 1 calc R . .
H2S3 H 0.9395 0.5638 0.6834 0.169 Uiso 1 1 calc R . .
O2S O 0.9147(5) 0.6914(5) 0.6904(4) 0.148(2) Uiso 1 1 d . . .
C3S C 0.9052(8) 0.4414(9) 0.7718(7) 0.174(5) Uiso 1 1 d D . .
H3S1 H 0.9450 0.4712 0.7462 0.260 Uiso 1 1 calc R . .
H3S2 H 0.9237 0.3789 0.7673 0.260 Uiso 1 1 calc R . .
H3S3 H 0.9127 0.4739 0.8211 0.260 Uiso 1 1 calc R . .
O3S O 0.8094(8) 0.4417(8) 0.7441(6) 0.228(4) Uiso 1 1 d D . .
C4S C 0.9726(7) 0.7002(7) 0.8712(5) 0.128(3) Uiso 1 1 d . . .
H4S1 H 0.9750 0.7112 0.8250 0.193 Uiso 1 1 calc R . .
H4S2 H 0.9897 0.6381 0.8700 0.193 Uiso 1 1 calc R . .
H4S3 H 1.0167 0.7424 0.9051 0.193 Uiso 1 1 calc R . .
O4S O 0.8796(4) 0.7133(4) 0.8909(3) 0.1187(18) Uiso 1 1 d . . .
C5S C 0.8150(7) 0.8480(6) 1.0346(5) 0.122(3) Uiso 1 1 d . . .
H5S1 H 0.8121 0.8731 1.0845 0.183 Uiso 1 1 calc R . .
H5S2 H 0.7512 0.8372 1.0106 0.183 Uiso 1 1 calc R . .
H5S3 H 0.8494 0.8909 1.0158 0.183 Uiso 1 1 calc R . .
O5S O 0.8604(5) 0.7673(5) 1.0243(3) 0.130(2) Uiso 1 1 d . . .
C6S C 0.0452(10) 1.4173(8) 0.9376(7) 0.198(6) Uiso 1 1 d D . .
H6S1 H 0.0885 1.4580 0.9734 0.296 Uiso 1 1 calc R . .
H6S2 H -0.0010 1.3896 0.9599 0.296 Uiso 1 1 calc R . .
H6S3 H 0.0128 1.4518 0.9075 0.296 Uiso 1 1 calc R . .
O6S O 0.0996(5) 1.3441(5) 0.8944(4) 0.142(2) Uiso 1 1 d D . .
H1A H 0.211(3) 0.714(4) 0.712(3) 0.051(14) Uiso 1 1 d . . .
H1B H 0.217(4) 0.756(4) 0.781(3) 0.069(19) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.492(8) . ?
N1 C2 1.532(8) . ?
N1 C2' 1.562(4) . ?
N1 H1A 0.83(5) . ?
N1 H1B 0.81(6) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
O1 C4 1.370(4) . ?
O1 H1 0.8400 . ?
C3 C2 1.571(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 C4 1.524(11) . ?
C2 H2 1.0000 . ?
C4 C5 1.591(9) . ?
C4 H4 1.0000 . ?
O1' C4' 1.524(4) . ?
O1' H1' 0.8400 . ?
C3' C2' 1.405(9) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C2' C4' 1.529(11) . ?
C2' H2' 1.0000 . ?
C4' C5 1.503(9) . ?
C4' H4' 1.0000 . ?
C5 C10 1.309(10) . ?
C5 C6 1.340(8) . ?
C6 C7 1.352(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.313(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
P1A O3A 1.465(3) . ?
P1A O2A 1.589(3) . ?
P1A O1A 1.591(2) . ?
P1A C12A 1.776(4) . ?
P1B O3B 1.465(3) . ?
P1B O1B 1.597(3) . ?
P1B O2B 1.597(3) . ?
P1B C12B 1.775(4) . ?
P1C O3C 1.464(3) . ?
P1C O1C 1.592(3) . ?
P1C O2C 1.592(2) . ?
P1C C12C 1.778(4) . ?
P1D O3D 1.468(3) . ?
P1D O2D 1.589(3) . ?
P1D O1D 1.594(3) . ?
P1D C12D 1.774(4) . ?
O1A C3A 1.421(4) . ?
O2A C5B 1.426(4) . ?
O1B C3B 1.412(4) . ?
O2B C5C 1.410(4) . ?
O1C C3C 1.411(4) . ?
O2C C5D 1.414(4) . ?
O1D C3D 1.417(4) . ?
O2D C5A 1.425(4) . ?
C1A C2A 1.397(5) . ?
C1A C6A 1.398(5) . ?
C1A H1A1 0.9500 . ?
C2A C3A 1.392(5) . ?
C2A C8A 1.526(5) . ?
C3A C4A 1.398(5) . ?
C4A C5A 1.389(5) . ?
C4A C7A 1.502(5) . ?
C5A C6A 1.390(5) . ?
C6A C8D 1.532(5) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.527(5) . ?
C8A C6B 1.535(4) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.538(5) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.520(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.376(6) . ?
C12A C17A 1.393(5) . ?
C13A C14A 1.386(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.373(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.382(6) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C1B C6B 1.385(5) . ?
C1B C2B 1.398(5) . ?
C1B H1B1 0.9500 . ?
C2B C3B 1.397(5) . ?
C2B C8B 1.530(5) . ?
C3B C4B 1.381(5) . ?
C4B C5B 1.396(5) . ?
C4B C7B 1.508(5) . ?
C5B C6B 1.383(5) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C6C 1.523(5) . ?
C8B C9B 1.538(5) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.505(5) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.524(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.373(6) . ?
C12B C17B 1.377(6) . ?
C13B C14B 1.380(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.377(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.356(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.391(6) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C1C C2C 1.395(5) . ?
C1C C6C 1.399(5) . ?
C1C H1C1 0.9500 . ?
C2C C3C 1.393(5) . ?
C2C C8C 1.527(4) . ?
C3C C4C 1.394(5) . ?
C4C C5C 1.384(5) . ?
C4C C7C 1.506(5) . ?
C5C C6C 1.393(5) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C6D 1.528(5) . ?
C8C C9C 1.532(5) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.527(5) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.525(7) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C13C 1.370(6) . ?
C12C C17C 1.394(7) . ?
C13C C14C 1.412(7) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.358(9) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.346(9) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.387(7) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C1D C6D 1.388(5) . ?
C1D C2D 1.398(5) . ?
C1D H1D1 0.9341 . ?
C2D C3D 1.387(5) . ?
C2D C8D 1.527(4) . ?
C3D C4D 1.390(5) . ?
C4D C5D 1.391(5) . ?
C4D C7D 1.509(5) . ?
C5D C6D 1.398(5) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D C9D 1.540(5) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.527(5) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.532(6) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D C13D 1.376(6) . ?
C12D C17D 1.378(6) . ?
C13D C14D 1.390(7) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.348(8) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.366(7) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.378(6) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
C1S O1S 1.413(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O2S 1.403(10) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S O3S 1.429(5) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S O4S 1.433(10) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S O5S 1.386(10) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S O6S 1.516(5) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 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
C1 N1 C2 101.4(5) . . ?
C1 N1 C2' 131.0(5) . . ?
C2 N1 C2' 30.0(3) . . ?
C1 N1 H1A 106(3) . . ?
C2 N1 H1A 112(3) . . ?
C2' N1 H1A 102(3) . . ?
C1 N1 H1B 112(4) . . ?
C2 N1 H1B 114(4) . . ?
C2' N1 H1B 93(4) . . ?
H1A N1 H1B 111(5) . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C4 C2 N1 104.4(5) . . ?
C4 C2 C3 112.4(5) . . ?
N1 C2 C3 104.6(5) . . ?
C4 C2 H2 111.7 . . ?
N1 C2 H2 111.7 . . ?
C3 C2 H2 111.7 . . ?
O1 C4 C2 106.6(5) . . ?
O1 C4 C5 108.8(5) . . ?
C2 C4 C5 104.8(6) . . ?
O1 C4 H4 112.1 . . ?
C2 C4 H4 112.1 . . ?
C5 C4 H4 112.1 . . ?
C4' O1' H1' 109.5 . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C3' C2' C4' 113.6(6) . . ?
C3' C2' N1 111.6(5) . . ?
C4' C2' N1 102.0(5) . . ?
C3' C2' H2' 109.8 . . ?
C4' C2' H2' 109.8 . . ?
N1 C2' H2' 109.8 . . ?
C5 C4' O1' 105.6(5) . . ?
C5 C4' C2' 114.1(6) . . ?
O1' C4' C2' 106.7(5) . . ?
C5 C4' H4' 110.1 . . ?
O1' C4' H4' 110.1 . . ?
C2' C4' H4' 110.1 . . ?
C10 C5 C6 117.3(6) . . ?
C10 C5 C4' 104.9(6) . . ?
C6 C5 C4' 137.6(6) . . ?
C10 C5 C4 134.2(6) . . ?
C6 C5 C4 107.2(6) . . ?
C4' C5 C4 30.6(4) . . ?
C5 C6 C7 123.7(6) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.6(7) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 119.9(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 120.4(7) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O3A P1A O2A 112.42(15) . . ?
O3A P1A O1A 113.28(15) . . ?
O2A P1A O1A 106.45(14) . . ?
O3A P1A C12A 117.09(17) . . ?
O2A P1A C12A 103.15(15) . . ?
O1A P1A C12A 103.30(15) . . ?
O3B P1B O1B 114.39(15) . . ?
O3B P1B O2B 114.49(15) . . ?
O1B P1B O2B 104.83(14) . . ?
O3B P1B C12B 117.37(18) . . ?
O1B P1B C12B 101.47(15) . . ?
O2B P1B C12B 102.50(15) . . ?
O3C P1C O1C 113.89(15) . . ?
O3C P1C O2C 113.81(14) . . ?
O1C P1C O2C 105.49(13) . . ?
O3C P1C C12C 116.91(19) . . ?
O1C P1C C12C 102.44(16) . . ?
O2C P1C C12C 102.84(16) . . ?
O3D P1D O2D 113.39(15) . . ?
O3D P1D O1D 112.91(15) . . ?
O2D P1D O1D 105.97(13) . . ?
O3D P1D C12D 118.03(17) . . ?
O2D P1D C12D 102.51(15) . . ?
O1D P1D C12D 102.63(15) . . ?
C3A O1A P1A 119.9(2) . . ?
C5B O2A P1A 118.5(2) . . ?
C3B O1B P1B 120.2(2) . . ?
C5C O2B P1B 120.8(2) . . ?
C3C O1C P1C 121.5(2) . . ?
C5D O2C P1C 119.9(2) . . ?
C3D O1D P1D 118.5(2) . . ?
C5A O2D P1D 121.7(2) . . ?
C2A C1A C6A 121.9(3) . . ?
C2A C1A H1A1 119.1 . . ?
C6A C1A H1A1 119.1 . . ?
C3A C2A C1A 117.3(3) . . ?
C3A C2A C8A 120.3(3) . . ?
C1A C2A C8A 122.4(3) . . ?
C2A C3A C4A 123.9(3) . . ?
C2A C3A O1A 119.1(3) . . ?
C4A C3A O1A 117.0(3) . . ?
C5A C4A C3A 115.5(3) . . ?
C5A C4A C7A 122.2(3) . . ?
C3A C4A C7A 122.3(3) . . ?
C4A C5A C6A 124.2(3) . . ?
C4A C5A O2D 116.5(3) . . ?
C6A C5A O2D 119.3(3) . . ?
C5A C6A C1A 117.3(3) . . ?
C5A C6A C8D 120.4(3) . . ?
C1A C6A C8D 122.3(3) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2A C8A C9A 113.7(3) . . ?
C2A C8A C6B 109.4(3) . . ?
C9A C8A C6B 113.5(3) . . ?
C2A C8A H8A 106.6 . . ?
C9A C8A H8A 106.6 . . ?
C6B C8A H8A 106.6 . . ?
C8A C9A C10A 113.3(3) . . ?
C8A C9A H9A1 108.9 . . ?
C10A C9A H9A1 108.9 . . ?
C8A C9A H9A2 108.9 . . ?
C10A C9A H9A2 108.9 . . ?
H9A1 C9A H9A2 107.7 . . ?
C11A C10A C9A 114.4(4) . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 119.7(4) . . ?
C13A C12A P1A 119.6(3) . . ?
C17A C12A P1A 120.6(3) . . ?
C12A C13A C14A 119.8(4) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C15A C14A C13A 120.5(4) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 120.1(4) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.3(4) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C12A 119.7(4) . . ?
C16A C17A H17A 120.2 . . ?
C12A C17A H17A 120.2 . . ?
C6B C1B C2B 122.1(3) . . ?
C6B C1B H1B1 119.0 . . ?
C2B C1B H1B1 119.0 . . ?
C3B C2B C1B 116.8(3) . . ?
C3B C2B C8B 120.3(3) . . ?
C1B C2B C8B 122.9(3) . . ?
C4B C3B C2B 124.3(3) . . ?
C4B C3B O1B 117.3(3) . . ?
C2B C3B O1B 118.4(3) . . ?
C3B C4B C5B 115.3(3) . . ?
C3B C4B C7B 122.3(3) . . ?
C5B C4B C7B 122.4(3) . . ?
C6B C5B C4B 124.2(3) . . ?
C6B C5B O2A 118.9(3) . . ?
C4B C5B O2A 116.9(3) . . ?
C5B C6B C1B 117.5(3) . . ?
C5B C6B C8A 120.5(3) . . ?
C1B C6B C8A 122.0(3) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6C C8B C2B 109.4(3) . . ?
C6C C8B C9B 112.9(3) . . ?
C2B C8B C9B 113.9(3) . . ?
C6C C8B H8B 106.8 . . ?
C2B C8B H8B 106.8 . . ?
C9B C8B H8B 106.8 . . ?
C10B C9B C8B 112.7(3) . . ?
C10B C9B H9B1 109.1 . . ?
C8B C9B H9B1 109.1 . . ?
C10B C9B H9B2 109.1 . . ?
C8B C9B H9B2 109.1 . . ?
H9B1 C9B H9B2 107.8 . . ?
C9B C10B C11B 112.8(4) . . ?
C9B C10B H10C 109.0 . . ?
C11B C10B H10C 109.0 . . ?
C9B C10B H10D 109.0 . . ?
C11B C10B H10D 109.0 . . ?
H10C C10B H10D 107.8 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 119.8(4) . . ?
C13B C12B P1B 119.0(3) . . ?
C17B C12B P1B 121.1(3) . . ?
C12B C13B C14B 120.4(5) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
C15B C14B C13B 119.6(5) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C16B C15B C14B 120.2(4) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C15B C16B C17B 120.5(5) . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B H16B 119.8 . . ?
C12B C17B C16B 119.4(4) . . ?
C12B C17B H17B 120.3 . . ?
C16B C17B H17B 120.3 . . ?
C2C C1C C6C 122.3(3) . . ?
C2C C1C H1C1 118.9 . . ?
C6C C1C H1C1 118.9 . . ?
C3C C2C C1C 117.0(3) . . ?
C3C C2C C8C 121.2(3) . . ?
C1C C2C C8C 121.8(3) . . ?
C2C C3C C4C 123.8(3) . . ?
C2C C3C O1C 119.0(3) . . ?
C4C C3C O1C 117.1(3) . . ?
C5C C4C C3C 116.0(3) . . ?
C5C C4C C7C 122.1(3) . . ?
C3C C4C C7C 121.9(3) . . ?
C4C C5C C6C 124.0(3) . . ?
C4C C5C O2B 117.1(3) . . ?
C6C C5C O2B 118.7(3) . . ?
C5C C6C C1C 116.9(3) . . ?
C5C C6C C8B 121.6(3) . . ?
C1C C6C C8B 121.5(3) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C2C C8C C6D 108.6(3) . . ?
C2C C8C C9C 112.8(3) . . ?
C6D C8C C9C 114.1(3) . . ?
C2C C8C H8C 107.0 . . ?
C6D C8C H8C 107.0 . . ?
C9C C8C H8C 107.0 . . ?
C10C C9C C8C 113.5(3) . . ?
C10C C9C H9C1 108.9 . . ?
C8C C9C H9C1 108.9 . . ?
C10C C9C H9C2 108.9 . . ?
C8C C9C H9C2 108.9 . . ?
H9C1 C9C H9C2 107.7 . . ?
C11C C10C C9C 111.2(4) . . ?
C11C C10C H10E 109.4 . . ?
C9C C10C H10E 109.4 . . ?
C11C C10C H10F 109.4 . . ?
C9C C10C H10F 109.4 . . ?
H10E C10C H10F 108.0 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C17C 120.1(4) . . ?
C13C C12C P1C 119.2(4) . . ?
C17C C12C P1C 120.7(3) . . ?
C12C C13C C14C 119.1(5) . . ?
C12C C13C H13C 120.5 . . ?
C14C C13C H13C 120.5 . . ?
C15C C14C C13C 119.6(5) . . ?
C15C C14C H14C 120.2 . . ?
C13C C14C H14C 120.2 . . ?
C16C C15C C14C 121.7(5) . . ?
C16C C15C H15C 119.1 . . ?
C14C C15C H15C 119.1 . . ?
C15C C16C C17C 120.0(6) . . ?
C15C C16C H16C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C16C C17C C12C 119.6(5) . . ?
C16C C17C H17C 120.2 . . ?
C12C C17C H17C 120.2 . . ?
C6D C1D C2D 122.1(3) . . ?
C6D C1D H1D1 118.9 . . ?
C2D C1D H1D1 119.1 . . ?
C3D C2D C1D 117.0(3) . . ?
C3D C2D C8D 120.9(3) . . ?
C1D C2D C8D 122.1(3) . . ?
C2D C3D C4D 124.4(3) . . ?
C2D C3D O1D 118.9(3) . . ?
C4D C3D O1D 116.7(3) . . ?
C3D C4D C5D 115.5(3) . . ?
C3D C4D C7D 122.2(3) . . ?
C5D C4D C7D 122.2(3) . . ?
C4D C5D C6D 123.6(3) . . ?
C4D C5D O2C 117.3(3) . . ?
C6D C5D O2C 119.1(3) . . ?
C1D C6D C5D 117.4(3) . . ?
C1D C6D C8C 122.4(3) . . ?
C5D C6D C8C 120.2(3) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C2D C8D C6A 109.5(3) . . ?
C2D C8D C9D 113.5(3) . . ?
C6A C8D C9D 112.8(3) . . ?
C2D C8D H8D 106.9 . . ?
C6A C8D H8D 106.9 . . ?
C9D C8D H8D 106.9 . . ?
C10D C9D C8D 113.2(3) . . ?
C10D C9D H9D1 108.9 . . ?
C8D C9D H9D1 108.9 . . ?
C10D C9D H9D2 108.9 . . ?
C8D C9D H9D2 108.9 . . ?
H9D1 C9D H9D2 107.7 . . ?
C9D C10D C11D 114.0(4) . . ?
C9D C10D H10G 108.7 . . ?
C11D C10D H10G 108.7 . . ?
C9D C10D H10H 108.7 . . ?
C11D C10D H10H 108.7 . . ?
H10G C10D H10H 107.6 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C13D C12D C17D 118.5(4) . . ?
C13D C12D P1D 122.2(3) . . ?
C17D C12D P1D 119.3(3) . . ?
C12D C13D C14D 119.5(5) . . ?
C12D C13D H13D 120.3 . . ?
C14D C13D H13D 120.3 . . ?
C15D C14D C13D 121.5(5) . . ?
C15D C14D H14D 119.3 . . ?
C13D C14D H14D 119.3 . . ?
C14D C15D C16D 119.5(4) . . ?
C14D C15D H15D 120.2 . . ?
C16D C15D H15D 120.2 . . ?
C15D C16D C17D 119.9(5) . . ?
C15D C16D H16D 120.1 . . ?
C17D C16D H16D 120.1 . . ?
C12D C17D C16D 121.2(4) . . ?
C12D C17D H17D 119.4 . . ?
C16D C17D H17D 119.4 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
O6S C6S H6S1 109.5 . . ?
O6S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
O6S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.98
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_efeen
_database_code_depnum_ccdc_archive 'CCDC 1034903'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H68 P4 O12), 2(C10 H16 N1 O1 Cl1), 3(C1 H4 O1), 3 (H2 O)'
_chemical_formula_sum            'C159 H186 Cl2 N2 O32 P8'
_chemical_formula_weight         2955.76
_chemical_absolute_configuration ad


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   14.085(2)
_cell_length_b                   20.896(2)
_cell_length_c                   28.155(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.184(2)
_cell_angle_gamma                90.00
_cell_volume                     8202.2(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    692
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      24.51

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            85012
_diffrn_reflns_av_R_equivalents  0.1608
_diffrn_reflns_av_sigmaI/netI    0.1841
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         24.51
_reflns_number_total             27191
_reflns_number_gt                12246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1503P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_number_reflns         27191
_refine_ls_number_parameters     1783
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2928
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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
P1A P 1.0066(2) 0.72766(15) 0.37346(11) 0.0427(8) Uani 1 1 d . . .
P1B P 0.9569(2) 0.56305(15) 0.56770(11) 0.0409(8) Uani 1 1 d . . .
P1C P 0.5093(2) 0.63257(15) 0.53859(11) 0.0403(8) Uani 1 1 d . . .
P1D P 0.5660(2) 0.79687(15) 0.34924(11) 0.0416(8) Uani 1 1 d . . .
P1E P 0.9060(2) 0.72317(15) 0.14927(11) 0.0440(8) Uani 1 1 d . . .
P1F P 0.9763(2) 0.88742(14) -0.03997(11) 0.0375(7) Uani 1 1 d . . .
P1G P 0.5277(2) 0.96870(15) -0.06349(11) 0.0403(8) Uani 1 1 d . . .
P1H P 0.4711(2) 0.80931(16) 0.12634(10) 0.0441(8) Uani 1 1 d . . .
O1A O 0.9447(5) 0.7204(4) 0.3217(2) 0.0396(18) Uani 1 1 d . . .
O2A O 1.0510(5) 0.6589(3) 0.3853(2) 0.0395(18) Uani 1 1 d . . .
O3A O 0.9525(5) 0.7534(4) 0.4092(3) 0.049(2) Uani 1 1 d . . .
O1B O 1.0131(5) 0.5395(4) 0.5259(3) 0.0409(19) Uani 1 1 d . . .
O2B O 0.8783(4) 0.5101(4) 0.5724(2) 0.0384(19) Uani 1 1 d . . .
O3B O 0.9166(5) 0.6267(4) 0.5612(3) 0.055(2) Uani 1 1 d . . .
O1C O 0.5427(5) 0.5625(3) 0.5509(2) 0.0400(18) Uani 1 1 d . . .
O2C O 0.4351(4) 0.6285(4) 0.4907(2) 0.0389(18) Uani 1 1 d . . .
O3C O 0.5914(5) 0.6755(4) 0.5350(3) 0.048(2) Uani 1 1 d . . .
O1D O 0.4758(5) 0.7502(3) 0.3505(2) 0.0402(18) Uani 1 1 d . . .
O2D O 0.6131(5) 0.7740(4) 0.3036(2) 0.045(2) Uani 1 1 d . . .
O3D O 0.6317(5) 0.7988(4) 0.3944(3) 0.051(2) Uani 1 1 d . . .
O1E O 0.8632(5) 0.7478(4) 0.1945(2) 0.0432(19) Uani 1 1 d . . .
O2E O 0.9968(5) 0.7677(4) 0.1462(3) 0.0445(19) Uani 1 1 d . . .
O3E O 0.8385(5) 0.7203(4) 0.1044(3) 0.054(2) Uani 1 1 d . . .
O1F O 1.0479(5) 0.8896(3) 0.0088(2) 0.0368(18) Uani 1 1 d . . .
O2F O 0.9412(4) 0.9604(3) -0.0514(2) 0.0345(17) Uani 1 1 d . . .
O3F O 0.8968(5) 0.8427(4) -0.0395(3) 0.046(2) Uani 1 1 d . . .
O1G O 0.6110(5) 1.0195(3) -0.0697(2) 0.0388(18) Uani 1 1 d . . .
O2G O 0.4704(5) 0.9975(4) -0.0233(2) 0.0400(18) Uani 1 1 d . . .
O3G O 0.5624(5) 0.9033(4) -0.0525(3) 0.047(2) Uani 1 1 d . . .
O1H O 0.4263(4) 0.8808(4) 0.1162(3) 0.0408(18) Uani 1 1 d . . .
O2H O 0.5324(5) 0.8131(4) 0.1776(2) 0.0434(19) Uani 1 1 d . . .
O3H O 0.5255(5) 0.7879(4) 0.0877(3) 0.052(2) Uani 1 1 d . . .
C1A C 0.7351(7) 0.6178(5) 0.3146(3) 0.034(3) Uani 1 1 d . . .
H1A H 0.7201 0.5736 0.3160 0.041 Uiso 1 1 calc R . .
C2A C 0.8287(7) 0.6346(5) 0.3179(4) 0.034(3) Uani 1 1 d . . .
C3A C 0.8500(7) 0.6993(5) 0.3174(3) 0.030(2) Uani 1 1 d . . .
C4A C 0.7821(8) 0.7488(5) 0.3134(4) 0.042(3) Uani 1 1 d . . .
C5A C 0.6858(7) 0.7242(6) 0.3109(4) 0.039(3) Uani 1 1 d . . .
C6A C 0.6589(7) 0.6619(5) 0.3092(3) 0.028(2) Uani 1 1 d . . .
C7A C 0.8036(8) 0.8161(6) 0.3144(4) 0.049(3) Uani 1 1 d . . .
H7A1 H 0.7667 0.8369 0.2865 0.074 Uiso 1 1 calc R . .
H7A2 H 0.8723 0.8222 0.3135 0.074 Uiso 1 1 calc R . .
H7A3 H 0.7865 0.8349 0.3439 0.074 Uiso 1 1 calc R . .
C8A C 0.9114(7) 0.5852(6) 0.3255(4) 0.039(3) Uani 1 1 d . . .
H8A H 0.9688 0.6058 0.3148 0.047 Uiso 1 1 calc R . .
C9A C 0.8904(7) 0.5245(5) 0.2961(4) 0.038(3) Uani 1 1 d . . .
H9A1 H 0.8317 0.5046 0.3050 0.046 Uiso 1 1 calc R . .
H9A2 H 0.8768 0.5365 0.2618 0.046 Uiso 1 1 calc R . .
C10A C 0.9678(7) 0.4763(6) 0.3018(4) 0.050(3) Uani 1 1 d . . .
H10A H 0.9746 0.4588 0.3348 0.060 Uiso 1 1 calc R . .
H10B H 1.0291 0.4973 0.2977 0.060 Uiso 1 1 calc R . .
C11A C 0.9497(9) 0.4218(6) 0.2664(5) 0.067(4) Uani 1 1 d . . .
H11A H 0.8880 0.4017 0.2694 0.100 Uiso 1 1 calc R . .
H11B H 1.0010 0.3900 0.2731 0.100 Uiso 1 1 calc R . .
H11C H 0.9484 0.4383 0.2337 0.100 Uiso 1 1 calc R . .
C12A C 1.1046(7) 0.7725(5) 0.3616(4) 0.041(3) Uani 1 1 d . . .
C13A C 1.1189(8) 0.8317(6) 0.3824(4) 0.053(3) Uani 1 1 d . . .
H13A H 1.0748 0.8464 0.4025 0.064 Uiso 1 1 calc R . .
C14A C 1.1952(9) 0.8714(6) 0.3753(5) 0.062(4) Uani 1 1 d . . .
H14A H 1.2044 0.9119 0.3905 0.074 Uiso 1 1 calc R . .
C15A C 1.2580(10) 0.8484(6) 0.3445(5) 0.061(4) Uani 1 1 d . . .
H15A H 1.3105 0.8743 0.3384 0.073 Uiso 1 1 calc R . .
C16A C 1.2451(8) 0.7900(7) 0.3232(5) 0.058(3) Uani 1 1 d . . .
H16A H 1.2875 0.7753 0.3021 0.069 Uiso 1 1 calc R . .
C17A C 1.1686(7) 0.7518(6) 0.3327(5) 0.054(3) Uani 1 1 d . . .
H17A H 1.1608 0.7104 0.3187 0.065 Uiso 1 1 calc R . .
C1B C 0.8903(7) 0.5241(5) 0.4033(4) 0.037(3) Uani 1 1 d . . .
H1B H 0.8423 0.4982 0.3855 0.045 Uiso 1 1 calc R . .
C2B C 0.9152(7) 0.5127(5) 0.4519(4) 0.034(3) Uani 1 1 d . . .
C3B C 0.9819(7) 0.5526(5) 0.4770(3) 0.034(3) Uani 1 1 d . . .
C4B C 1.0264(7) 0.6037(5) 0.4571(4) 0.033(2) Uani 1 1 d . . .
C5B C 1.0007(7) 0.6118(5) 0.4079(4) 0.037(3) Uani 1 1 d . . .
C6B C 0.9348(6) 0.5737(5) 0.3788(4) 0.033(3) Uani 1 1 d . . .
C7B C 1.0975(7) 0.6458(6) 0.4869(4) 0.049(3) Uani 1 1 d . . .
H7B1 H 1.1390 0.6664 0.4662 0.074 Uiso 1 1 calc R . .
H7B2 H 1.1367 0.6200 0.5113 0.074 Uiso 1 1 calc R . .
H7B3 H 1.0633 0.6787 0.5026 0.074 Uiso 1 1 calc R . .
C8B C 0.8678(7) 0.4585(5) 0.4766(4) 0.036(3) Uani 1 1 d . . .
H8B H 0.9146 0.4455 0.5051 0.044 Uiso 1 1 calc R . .
C9B C 0.8451(8) 0.4001(6) 0.4474(4) 0.049(3) Uani 1 1 d . . .
H9B1 H 0.9029 0.3867 0.4336 0.059 Uiso 1 1 calc R . .
H9B2 H 0.7943 0.4102 0.4204 0.059 Uiso 1 1 calc R . .
C10B C 0.8112(9) 0.3437(6) 0.4766(5) 0.058(4) Uani 1 1 d . . .
H10C H 0.8637 0.3320 0.5024 0.070 Uiso 1 1 calc R . .
H10D H 0.7561 0.3582 0.4921 0.070 Uiso 1 1 calc R . .
C11B C 0.7821(9) 0.2856(6) 0.4475(5) 0.068(4) Uani 1 1 d . . .
H11D H 0.7454 0.2983 0.4167 0.102 Uiso 1 1 calc R . .
H11E H 0.7424 0.2581 0.4649 0.102 Uiso 1 1 calc R . .
H11F H 0.8395 0.2620 0.4416 0.102 Uiso 1 1 calc R . .
C12B C 1.0412(8) 0.5504(6) 0.6181(4) 0.044(3) Uani 1 1 d . . .
C13B C 1.0433(10) 0.5877(8) 0.6592(5) 0.077(5) Uani 1 1 d . . .
H13B H 0.9954 0.6198 0.6585 0.092 Uiso 1 1 calc R . .
C14B C 1.1060(11) 0.5828(10) 0.6995(6) 0.088(6) Uani 1 1 d . . .
H14B H 1.1041 0.6110 0.7259 0.106 Uiso 1 1 calc R . .
C15B C 1.1688(12) 0.5380(10) 0.7006(4) 0.082(6) Uani 1 1 d . . .
H15B H 1.2110 0.5333 0.7299 0.098 Uiso 1 1 calc R . .
C16B C 1.1830(11) 0.4939(9) 0.6627(7) 0.106(7) Uani 1 1 d . . .
H16B H 1.2343 0.4640 0.6648 0.127 Uiso 1 1 calc R . .
C17B C 1.1086(9) 0.5006(7) 0.6202(5) 0.067(4) Uani 1 1 d . . .
H17B H 1.1065 0.4712 0.5943 0.081 Uiso 1 1 calc R . .
C1C C 0.6905(7) 0.4874(5) 0.4688(4) 0.035(3) Uani 1 1 d . . .
H1C H 0.6832 0.4701 0.4373 0.042 Uiso 1 1 calc R . .
C2C C 0.6121(7) 0.5130(5) 0.4851(4) 0.033(3) Uani 1 1 d . . .
C3C C 0.6242(7) 0.5379(5) 0.5317(4) 0.036(3) Uani 1 1 d . . .
C4C C 0.7121(7) 0.5387(5) 0.5616(4) 0.034(3) Uani 1 1 d . . .
C5C C 0.7886(7) 0.5095(5) 0.5420(4) 0.039(3) Uani 1 1 d . . .
C6C C 0.7803(7) 0.4855(5) 0.4961(4) 0.037(3) Uani 1 1 d . . .
C7C C 0.7255(8) 0.5643(6) 0.6121(4) 0.053(3) Uani 1 1 d . . .
H7C1 H 0.6745 0.5951 0.6156 0.080 Uiso 1 1 calc R . .
H7C2 H 0.7880 0.5855 0.6189 0.080 Uiso 1 1 calc R . .
H7C3 H 0.7228 0.5289 0.6347 0.080 Uiso 1 1 calc R . .
C8C C 0.5143(7) 0.5150(5) 0.4547(4) 0.038(3) Uani 1 1 d . . .
H8C H 0.4658 0.5165 0.4774 0.046 Uiso 1 1 calc R . .
C9C C 0.4933(8) 0.4559(6) 0.4245(4) 0.052(3) Uani 1 1 d . . .
H9C1 H 0.5437 0.4509 0.4036 0.062 Uiso 1 1 calc R . .
H9C2 H 0.4313 0.4617 0.4035 0.062 Uiso 1 1 calc R . .
C10C C 0.4885(10) 0.3944(6) 0.4540(5) 0.061(4) Uani 1 1 d . . .
H10E H 0.5475 0.3914 0.4777 0.073 Uiso 1 1 calc R . .
H10F H 0.4334 0.3977 0.4722 0.073 Uiso 1 1 calc R . .
C11C C 0.4782(10) 0.3334(7) 0.4249(6) 0.080(5) Uani 1 1 d . . .
H11G H 0.4211 0.3362 0.4007 0.120 Uiso 1 1 calc R . .
H11H H 0.4718 0.2970 0.4462 0.120 Uiso 1 1 calc R . .
H11I H 0.5351 0.3275 0.4090 0.120 Uiso 1 1 calc R . .
C12C C 0.4330(8) 0.6513(6) 0.5823(4) 0.046(3) Uani 1 1 d . . .
C13C C 0.4727(9) 0.6884(6) 0.6236(5) 0.061(4) Uani 1 1 d . . .
H13C H 0.5367 0.7039 0.6274 0.073 Uiso 1 1 calc R . .
C14C C 0.4136(11) 0.6997(7) 0.6566(4) 0.069(4) Uani 1 1 d . . .
H14C H 0.4375 0.7255 0.6834 0.083 Uiso 1 1 calc R . .
C15C C 0.3242(10) 0.6773(7) 0.6543(5) 0.054(3) Uani 1 1 d . . .
H15C H 0.2863 0.6873 0.6786 0.065 Uiso 1 1 calc R . .
C16C C 0.2886(9) 0.6400(8) 0.6164(5) 0.070(4) Uani 1 1 d . . .
H16C H 0.2263 0.6222 0.6153 0.085 Uiso 1 1 calc R . .
C17C C 0.3407(7) 0.6271(5) 0.5793(4) 0.042(3) Uani 1 1 d . . .
H17C H 0.3138 0.6022 0.5525 0.050 Uiso 1 1 calc R . .
C1D C 0.5312(7) 0.5811(6) 0.3808(4) 0.040(3) Uani 1 1 d . . .
H1D H 0.5552 0.5442 0.3667 0.048 Uiso 1 1 calc R . .
C2D C 0.5242(7) 0.6413(6) 0.3546(4) 0.041(3) Uani 1 1 d . . .
C3D C 0.4892(7) 0.6914(5) 0.3754(4) 0.037(3) Uani 1 1 d . . .
C4D C 0.4607(7) 0.6911(5) 0.4216(4) 0.039(3) Uani 1 1 d . . .
C5D C 0.4689(7) 0.6309(6) 0.4443(4) 0.042(3) Uani 1 1 d . . .
C6D C 0.5036(7) 0.5768(5) 0.4258(4) 0.032(3) Uani 1 1 d . . .
C7D C 0.4193(9) 0.7491(6) 0.4441(4) 0.056(3) Uani 1 1 d . . .
H7D1 H 0.4287 0.7873 0.4252 0.083 Uiso 1 1 calc R . .
H7D2 H 0.4520 0.7548 0.4770 0.083 Uiso 1 1 calc R . .
H7D3 H 0.3506 0.7425 0.4447 0.083 Uiso 1 1 calc R . .
C8D C 0.5519(6) 0.6448(5) 0.3047(3) 0.034(3) Uani 1 1 d . . .
H8D H 0.5165 0.6823 0.2888 0.040 Uiso 1 1 calc R . .
C9D C 0.5256(7) 0.5880(6) 0.2718(4) 0.048(3) Uani 1 1 d . . .
H9D1 H 0.5523 0.5486 0.2880 0.057 Uiso 1 1 calc R . .
H9D2 H 0.5553 0.5936 0.2422 0.057 Uiso 1 1 calc R . .
C10D C 0.4156(9) 0.5799(8) 0.2579(5) 0.072(4) Uani 1 1 d . . .
H10G H 0.3879 0.5688 0.2872 0.087 Uiso 1 1 calc R . .
H10H H 0.3883 0.6218 0.2464 0.087 Uiso 1 1 calc R . .
C11D C 0.3843(10) 0.5324(8) 0.2216(5) 0.084(5) Uani 1 1 d . . .
H11J H 0.4139 0.5411 0.1928 0.127 Uiso 1 1 calc R . .
H11K H 0.3143 0.5342 0.2135 0.127 Uiso 1 1 calc R . .
H11L H 0.4033 0.4898 0.2339 0.127 Uiso 1 1 calc R . .
C12D C 0.5106(8) 0.8698(6) 0.3285(4) 0.045(3) Uani 1 1 d . . .
C13D C 0.5186(9) 0.9226(7) 0.3573(5) 0.060(4) Uani 1 1 d . . .
H13D H 0.5550 0.9208 0.3884 0.072 Uiso 1 1 calc R . .
C14D C 0.4735(9) 0.9783(6) 0.3410(6) 0.065(4) Uani 1 1 d . . .
H14D H 0.4790 1.0146 0.3616 0.078 Uiso 1 1 calc R . .
C15D C 0.4211(9) 0.9837(7) 0.2964(5) 0.058(4) Uani 1 1 d . . .
H15D H 0.3902 1.0227 0.2860 0.069 Uiso 1 1 calc R . .
C16D C 0.4148(8) 0.9299(6) 0.2666(4) 0.047(3) Uani 1 1 d . . .
H16D H 0.3803 0.9324 0.2351 0.057 Uiso 1 1 calc R . .
C17D C 0.4563(8) 0.8759(6) 0.2820(4) 0.051(3) Uani 1 1 d . . .
H17D H 0.4499 0.8396 0.2614 0.061 Uiso 1 1 calc R . .
C1E C 0.7568(7) 0.9080(6) 0.1876(3) 0.038(3) Uani 1 1 d . . .
H1E H 0.7773 0.9514 0.1877 0.045 Uiso 1 1 calc R . .
C2E C 0.8246(7) 0.8596(6) 0.1920(4) 0.042(3) Uani 1 1 d . . .
C3E C 0.7922(7) 0.7970(5) 0.1898(4) 0.037(3) Uani 1 1 d . . .
C4E C 0.7001(8) 0.7813(5) 0.1859(4) 0.039(3) Uani 1 1 d . . .
C5E C 0.6331(8) 0.8312(6) 0.1813(4) 0.049(3) Uani 1 1 d . . .
C6E C 0.6579(7) 0.8940(5) 0.1830(4) 0.033(3) Uani 1 1 d . . .
C7E C 0.6693(8) 0.7092(6) 0.1849(4) 0.051(3) Uani 1 1 d . . .
H7E1 H 0.6053 0.7055 0.1945 0.077 Uiso 1 1 calc R . .
H7E2 H 0.7153 0.6847 0.2072 0.077 Uiso 1 1 calc R . .
H7E3 H 0.6679 0.6922 0.1523 0.077 Uiso 1 1 calc R . .
C8E C 0.9298(7) 0.8760(6) 0.1959(4) 0.043(3) Uani 1 1 d . . .
H8E H 0.9646 0.8380 0.2113 0.051 Uiso 1 1 calc R . .
C9E C 0.9649(7) 0.9336(6) 0.2282(4) 0.047(3) Uani 1 1 d . . .
H9E1 H 0.9392 0.9736 0.2125 0.056 Uiso 1 1 calc R . .
H9E2 H 0.9398 0.9297 0.2592 0.056 Uiso 1 1 calc R . .
C10E C 1.0729(9) 0.9372(7) 0.2374(5) 0.065(4) Uani 1 1 d . . .
H10I H 1.0990 0.8955 0.2497 0.078 Uiso 1 1 calc R . .
H10J H 1.0976 0.9460 0.2068 0.078 Uiso 1 1 calc R . .
C11E C 1.1057(11) 0.9868(9) 0.2718(7) 0.110(6) Uani 1 1 d . . .
H11M H 1.0737 1.0272 0.2617 0.165 Uiso 1 1 calc R . .
H11N H 1.1752 0.9920 0.2735 0.165 Uiso 1 1 calc R . .
H11O H 1.0903 0.9747 0.3034 0.165 Uiso 1 1 calc R . .
C12E C 0.9656(8) 0.6523(5) 0.1703(4) 0.039(3) Uani 1 1 d . . .
C13E C 0.9614(9) 0.5980(6) 0.1386(5) 0.058(3) Uani 1 1 d . . .
H13E H 0.9233 0.5993 0.1079 0.069 Uiso 1 1 calc R . .
C14E C 1.0147(10) 0.5430(7) 0.1538(5) 0.064(4) Uani 1 1 d . . .
H14E H 1.0130 0.5069 0.1332 0.077 Uiso 1 1 calc R . .
C15E C 1.0658(10) 0.5414(7) 0.1955(5) 0.064(4) Uani 1 1 d . . .
H15E H 1.1028 0.5042 0.2045 0.077 Uiso 1 1 calc R . .
C16E C 1.0691(9) 0.5915(7) 0.2278(5) 0.062(4) Uani 1 1 d . . .
H16E H 1.1063 0.5875 0.2585 0.074 Uiso 1 1 calc R . .
C17E C 1.0182(8) 0.6482(5) 0.2155(4) 0.046(3) Uani 1 1 d . . .
H17E H 1.0198 0.6828 0.2376 0.055 Uiso 1 1 calc R . .
C1F C 0.9573(6) 0.9385(5) 0.1201(4) 0.033(3) Uani 1 1 d . . .
H1F H 0.9353 0.9758 0.1345 0.040 Uiso 1 1 calc R . .
C2F C 0.9856(7) 0.9426(5) 0.0727(4) 0.035(3) Uani 1 1 d . . .
C3F C 1.0165(7) 0.8858(5) 0.0530(4) 0.031(2) Uani 1 1 d . . .
C4F C 1.0207(8) 0.8290(6) 0.0756(4) 0.046(3) Uani 1 1 d . . .
C5F C 0.9915(7) 0.8275(5) 0.1212(4) 0.039(3) Uani 1 1 d . . .
C6F C 0.9619(7) 0.8811(5) 0.1447(4) 0.037(3) Uani 1 1 d . . .
C7F C 1.0518(9) 0.7683(6) 0.0528(4) 0.053(3) Uani 1 1 d . . .
H7F1 H 1.0888 0.7793 0.0269 0.080 Uiso 1 1 calc R . .
H7F2 H 0.9951 0.7435 0.0395 0.080 Uiso 1 1 calc R . .
H7F3 H 1.0918 0.7426 0.0770 0.080 Uiso 1 1 calc R . .
C8F C 0.9786(7) 1.0053(5) 0.0459(4) 0.038(3) Uani 1 1 d . . .
H8F H 1.0271 1.0033 0.0231 0.045 Uiso 1 1 calc R . .
C9F C 1.0033(7) 1.0652(5) 0.0771(4) 0.037(3) Uani 1 1 d . . .
H9F1 H 0.9555 1.0700 0.0995 0.045 Uiso 1 1 calc R . .
H9F2 H 1.0670 1.0592 0.0966 0.045 Uiso 1 1 calc R . .
C10F C 1.0048(8) 1.1247(6) 0.0482(5) 0.051(3) Uani 1 1 d . . .
H10K H 0.9424 1.1293 0.0273 0.061 Uiso 1 1 calc R . .
H10L H 1.0554 1.1210 0.0273 0.061 Uiso 1 1 calc R . .
C11F C 1.0238(11) 1.1864(6) 0.0803(5) 0.074(4) Uani 1 1 d . . .
H11P H 0.9628 1.2027 0.0882 0.111 Uiso 1 1 calc R . .
H11Q H 1.0543 1.2192 0.0627 0.111 Uiso 1 1 calc R . .
H11R H 1.0661 1.1756 0.1099 0.111 Uiso 1 1 calc R . .
C12F C 1.0513(7) 0.8753(5) -0.0831(4) 0.032(3) Uani 1 1 d . . .
C13F C 1.0231(9) 0.8393(6) -0.1226(4) 0.055(4) Uani 1 1 d . . .
H13F H 0.9612 0.8204 -0.1258 0.066 Uiso 1 1 calc R . .
C14F C 1.0796(11) 0.8279(8) -0.1594(5) 0.078(5) Uani 1 1 d . . .
H14F H 1.0576 0.8016 -0.1863 0.094 Uiso 1 1 calc R . .
C15F C 1.1689(11) 0.8570(8) -0.1541(6) 0.079(5) Uani 1 1 d . . .
H15F H 1.2087 0.8523 -0.1784 0.095 Uiso 1 1 calc R . .
C16F C 1.1991(9) 0.8914(6) -0.1154(5) 0.058(4) Uani 1 1 d . . .
H16F H 1.2615 0.9097 -0.1119 0.070 Uiso 1 1 calc R . .
C17F C 1.1415(9) 0.9013(6) -0.0798(5) 0.058(4) Uani 1 1 d . . .
H17F H 1.1651 0.9267 -0.0527 0.069 Uiso 1 1 calc R . .
C1G C 0.8014(7) 1.0361(5) 0.0334(4) 0.038(3) Uani 1 1 d . . .
H1G H 0.8095 1.0510 0.0656 0.045 Uiso 1 1 calc R . .
C2G C 0.7112(7) 1.0402(5) 0.0052(4) 0.036(3) Uani 1 1 d . . .
C3G C 0.7019(7) 1.0120(5) -0.0402(4) 0.037(3) Uani 1 1 d . . .
C4G C 0.7751(7) 0.9852(6) -0.0600(4) 0.040(3) Uani 1 1 d . . .
C5G C 0.8638(7) 0.9848(5) -0.0315(4) 0.037(3) Uani 1 1 d . . .
C6G C 0.8795(7) 1.0101(5) 0.0145(4) 0.036(3) Uani 1 1 d . . .
C7G C 0.7629(7) 0.9566(6) -0.1094(4) 0.049(3) Uani 1 1 d . . .
H7G1 H 0.7429 0.9118 -0.1077 0.074 Uiso 1 1 calc R . .
H7G2 H 0.8240 0.9587 -0.1222 0.074 Uiso 1 1 calc R . .
H7G3 H 0.7139 0.9805 -0.1304 0.074 Uiso 1 1 calc R . .
C8G C 0.6264(7) 1.0720(5) 0.0250(4) 0.040(3) Uani 1 1 d . . .
H8G H 0.5803 1.0866 -0.0032 0.048 Uiso 1 1 calc R . .
C9G C 0.6567(7) 1.1309(5) 0.0552(4) 0.041(3) Uani 1 1 d . . .
H9G1 H 0.6001 1.1487 0.0678 0.049 Uiso 1 1 calc R . .
H9G2 H 0.7042 1.1182 0.0829 0.049 Uiso 1 1 calc R . .
C10G C 0.7001(9) 1.1825(6) 0.0271(5) 0.056(3) Uani 1 1 d . . .
H10M H 0.6526 1.1949 -0.0008 0.067 Uiso 1 1 calc R . .
H10N H 0.7566 1.1646 0.0145 0.067 Uiso 1 1 calc R . .
C11G C 0.7313(12) 1.2432(7) 0.0570(6) 0.098(6) Uani 1 1 d . . .
H11S H 0.6745 1.2647 0.0657 0.147 Uiso 1 1 calc R . .
H11T H 0.7653 1.2723 0.0379 0.147 Uiso 1 1 calc R . .
H11U H 0.7739 1.2309 0.0862 0.147 Uiso 1 1 calc R . .
C12G C 0.4457(7) 0.9797(5) -0.1161(4) 0.039(3) Uani 1 1 d . . .
C13G C 0.4495(8) 0.9356(6) -0.1533(4) 0.051(3) Uani 1 1 d . . .
H13G H 0.4932 0.9008 -0.1495 0.062 Uiso 1 1 calc R . .
C14G C 0.3862(10) 0.9445(9) -0.1969(5) 0.078(5) Uani 1 1 d . . .
H14G H 0.3889 0.9160 -0.2229 0.094 Uiso 1 1 calc R . .
C15G C 0.3220(10) 0.9933(9) -0.2016(7) 0.091(6) Uani 1 1 d . . .
H15G H 0.2792 0.9992 -0.2306 0.109 Uiso 1 1 calc R . .
C16G C 0.3208(10) 1.0345(7) -0.1627(6) 0.071(4) Uani 1 1 d . . .
H16G H 0.2771 1.0693 -0.1666 0.086 Uiso 1 1 calc R . .
C17G C 0.3756(9) 1.0287(6) -0.1208(5) 0.058(4) Uani 1 1 d . . .
H17G H 0.3683 1.0564 -0.0948 0.070 Uiso 1 1 calc R . .
C1H C 0.5991(7) 1.0064(5) 0.0997(4) 0.039(3) Uani 1 1 d . . .
H1H H 0.6503 1.0288 0.1181 0.047 Uiso 1 1 calc R . .
C2H C 0.5520(7) 0.9609(5) 0.1214(4) 0.033(3) Uani 1 1 d . . .
C3H C 0.4775(7) 0.9266(5) 0.0952(4) 0.041(3) Uani 1 1 d . . .
C4H C 0.4548(7) 0.9368(6) 0.0457(4) 0.043(3) Uani 1 1 d . . .
C5H C 0.4996(7) 0.9849(6) 0.0253(4) 0.041(3) Uani 1 1 d . . .
C6H C 0.5749(7) 1.0214(5) 0.0511(4) 0.033(3) Uani 1 1 d . . .
C7H C 0.3740(8) 0.8986(6) 0.0159(4) 0.059(4) Uani 1 1 d . . .
H7H1 H 0.3511 0.9220 -0.0136 0.089 Uiso 1 1 calc R . .
H7H2 H 0.3210 0.8928 0.0346 0.089 Uiso 1 1 calc R . .
H7H3 H 0.3985 0.8566 0.0079 0.089 Uiso 1 1 calc R . .
C8H C 0.5809(7) 0.9450(6) 0.1755(4) 0.043(3) Uani 1 1 d . . .
H8H H 0.5228 0.9259 0.1865 0.052 Uiso 1 1 calc R . .
C9H C 0.6076(8) 1.0041(6) 0.2079(5) 0.056(4) Uani 1 1 d . . .
H9H1 H 0.6680 1.0230 0.2001 0.067 Uiso 1 1 calc R . .
H9H2 H 0.6184 0.9905 0.2419 0.067 Uiso 1 1 calc R . .
C10H C 0.5258(8) 1.0564(6) 0.2008(5) 0.053(3) Uani 1 1 d . . .
H10O H 0.5217 1.0751 0.1682 0.064 Uiso 1 1 calc R . .
H10P H 0.4633 1.0362 0.2037 0.064 Uiso 1 1 calc R . .
C11H C 0.5470(12) 1.1089(8) 0.2383(5) 0.092(5) Uani 1 1 d . . .
H11V H 0.5477 1.0906 0.2704 0.138 Uiso 1 1 calc R . .
H11W H 0.4973 1.1420 0.2329 0.138 Uiso 1 1 calc R . .
H11$ H 0.6097 1.1280 0.2359 0.138 Uiso 1 1 calc R . .
C12H C 0.3736(7) 0.7624(6) 0.1366(4) 0.041(3) Uani 1 1 d . . .
C13H C 0.3599(10) 0.7014(8) 0.1154(5) 0.078(5) Uani 1 1 d . . .
H13H H 0.4023 0.6863 0.0945 0.094 Uiso 1 1 calc R . .
C14H C 0.2853(10) 0.6639(7) 0.1251(6) 0.084(5) Uani 1 1 d . . .
H14H H 0.2773 0.6224 0.1114 0.101 Uiso 1 1 calc R . .
C15H C 0.2257(9) 0.6838(7) 0.1525(6) 0.070(4) Uani 1 1 d . . .
H15H H 0.1743 0.6567 0.1581 0.084 Uiso 1 1 calc R . .
C16H C 0.2341(9) 0.7430(7) 0.1740(5) 0.067(4) Uani 1 1 d . . .
H16H H 0.1905 0.7558 0.1950 0.081 Uiso 1 1 calc R . .
C17H C 0.3040(8) 0.7822(6) 0.1650(4) 0.055(3) Uani 1 1 d . . .
H17H H 0.3071 0.8242 0.1780 0.067 Uiso 1 1 calc R . .
N1X N 0.7651(6) 0.6922(4) 0.5021(3) 0.050(2) Uani 1 1 d . . .
H1X1 H 0.7198 0.6712 0.5168 0.060 Uiso 1 1 calc R . .
H1X2 H 0.8244 0.6784 0.5162 0.060 Uiso 1 1 calc R . .
O1X O 0.9200(5) 0.7792(4) 0.5025(3) 0.056(2) Uani 1 1 d . . .
H1X H 0.9519 0.7790 0.4795 0.085 Uiso 1 1 calc R . .
Cl1X Cl 0.6660(2) 0.43742(18) 0.33191(13) 0.0675(10) Uani 1 1 d . . .
C1X C 0.7521(8) 0.6728(6) 0.4498(4) 0.053(3) Uani 1 1 d . . .
H1X3 H 0.6981 0.6965 0.4322 0.079 Uiso 1 1 calc R . .
H1X4 H 0.7390 0.6268 0.4471 0.079 Uiso 1 1 calc R . .
H1X5 H 0.8106 0.6825 0.4361 0.079 Uiso 1 1 calc R . .
C2X C 0.7577(8) 0.7606(6) 0.5113(4) 0.050(3) Uani 1 1 d . . .
H2X H 0.6905 0.7742 0.4994 0.060 Uiso 1 1 calc R . .
C3X C 0.7746(9) 0.7689(6) 0.5663(5) 0.067(4) Uani 1 1 d . . .
H3X1 H 0.8424 0.7614 0.5783 0.101 Uiso 1 1 calc R . .
H3X2 H 0.7351 0.7381 0.5810 0.101 Uiso 1 1 calc R . .
H3X3 H 0.7571 0.8125 0.5745 0.101 Uiso 1 1 calc R . .
C4X C 0.8245(7) 0.8008(6) 0.4862(4) 0.051(3) Uani 1 1 d . . .
H4X H 0.8097 0.7936 0.4508 0.061 Uiso 1 1 calc R . .
C5X C 0.8131(8) 0.8702(5) 0.4965(4) 0.047(3) Uani 1 1 d . . .
C6X C 0.8650(9) 0.9013(6) 0.5349(4) 0.060(3) Uani 1 1 d . . .
H6X H 0.9167 0.8795 0.5534 0.072 Uiso 1 1 calc R . .
C7X C 0.8441(10) 0.9635(6) 0.5475(5) 0.071(4) Uani 1 1 d . . .
H7X H 0.8801 0.9830 0.5748 0.086 Uiso 1 1 calc R . .
C8X C 0.7673(11) 0.9984(7) 0.5190(5) 0.076(4) Uani 1 1 d . . .
H8X H 0.7520 1.0409 0.5271 0.092 Uiso 1 1 calc R . .
C9X C 0.7175(10) 0.9682(6) 0.4799(6) 0.076(4) Uani 1 1 d . . .
H9X H 0.6666 0.9896 0.4604 0.092 Uiso 1 1 calc R . .
C10X C 0.7430(10) 0.9038(6) 0.4686(5) 0.062(4) Uani 1 1 d . . .
H10X H 0.7098 0.8840 0.4407 0.074 Uiso 1 1 calc R . .
O1Y O 0.7285(6) 0.7809(4) -0.0564(3) 0.061(2) Uani 1 1 d . . .
H1Y H 0.7758 0.8056 -0.0553 0.091 Uiso 1 1 calc R . .
N1Y N 0.6464(6) 0.8238(4) 0.0232(3) 0.049(2) Uani 1 1 d . . .
H1Y1 H 0.6306 0.8452 -0.0054 0.059 Uiso 1 1 calc R . .
H1Y2 H 0.5962 0.8291 0.0404 0.059 Uiso 1 1 calc R . .
Cl1Y Cl 0.8260(2) 1.08499(18) 0.16869(12) 0.0685(10) Uani 1 1 d . . .
C1Y C 0.7296(8) 0.8543(6) 0.0492(4) 0.050(3) Uani 1 1 d . . .
H1Y3 H 0.7461 0.8334 0.0804 0.075 Uiso 1 1 calc R . .
H1Y4 H 0.7157 0.8996 0.0539 0.075 Uiso 1 1 calc R . .
H1Y5 H 0.7835 0.8505 0.0309 0.075 Uiso 1 1 calc R . .
C2Y C 0.6541(8) 0.7536(6) 0.0122(5) 0.054(3) Uani 1 1 d . . .
H2Y H 0.6654 0.7297 0.0432 0.065 Uiso 1 1 calc R . .
C3Y C 0.5590(8) 0.7323(7) -0.0151(5) 0.073(4) Uani 1 1 d . . .
H3Y1 H 0.5066 0.7495 0.0005 0.110 Uiso 1 1 calc R . .
H3Y2 H 0.5559 0.6854 -0.0154 0.110 Uiso 1 1 calc R . .
H3Y3 H 0.5529 0.7482 -0.0481 0.110 Uiso 1 1 calc R . .
C4Y C 0.7381(8) 0.7425(5) -0.0142(4) 0.050(3) Uani 1 1 d . . .
H4Y H 0.7985 0.7546 0.0071 0.060 Uiso 1 1 calc R . .
C5Y C 0.7419(8) 0.6720(6) -0.0265(5) 0.059(3) Uani 1 1 d . . .
C6Y C 0.7655(11) 0.6312(7) 0.0088(6) 0.086(5) Uani 1 1 d . . .
H6Y H 0.7827 0.6465 0.0406 0.104 Uiso 1 1 calc R . .
C7Y C 0.7655(17) 0.5689(15) 0.0003(9) 0.152(10) Uiso 1 1 d . . .
H7Y H 0.7818 0.5406 0.0267 0.182 Uiso 1 1 calc R . .
C8Y C 0.7431(14) 0.5435(8) -0.0447(12) 0.150(11) Uani 1 1 d . . .
H8Y H 0.7446 0.4984 -0.0491 0.180 Uiso 1 1 calc R . .
C9Y C 0.7185(13) 0.5831(9) -0.0838(8) 0.119(7) Uani 1 1 d . . .
H9Y H 0.7036 0.5667 -0.1154 0.143 Uiso 1 1 calc R . .
C10Y C 0.7166(10) 0.6489(8) -0.0742(7) 0.097(5) Uani 1 1 d . . .
H10Y H 0.6984 0.6782 -0.0996 0.117 Uiso 1 1 calc R . .
O1S O 0.1966(8) 0.5654(6) 0.3343(4) 0.108(3) Uiso 1 1 d . . .
H1S H 0.2267 0.5448 0.3156 0.162 Uiso 1 1 calc R . .
C1S C 0.2611(9) 0.5888(6) 0.3728(4) 0.070(4) Uiso 1 1 d . . .
H1S1 H 0.3244 0.5943 0.3627 0.105 Uiso 1 1 calc R . .
H1S2 H 0.2659 0.5584 0.3995 0.105 Uiso 1 1 calc R . .
H1S3 H 0.2383 0.6301 0.3831 0.105 Uiso 1 1 calc R . .
O2S O 0.2695(9) 0.4496(6) 0.3072(4) 0.112(4) Uiso 1 1 d . . .
H2S H 0.2648 0.4349 0.2792 0.167 Uiso 1 1 calc R . .
C2S C 0.2344(17) 0.4057(12) 0.3366(8) 0.183(10) Uiso 1 1 d . . .
H2S1 H 0.2845 0.3744 0.3478 0.274 Uiso 1 1 calc R . .
H2S2 H 0.1792 0.3835 0.3187 0.274 Uiso 1 1 calc R . .
H2S3 H 0.2144 0.4277 0.3643 0.274 Uiso 1 1 calc R . .
O3S O 0.4487(8) 0.4065(6) 0.3031(4) 0.106(3) Uiso 1 1 d . . .
H3S H 0.4956 0.4316 0.3050 0.158 Uiso 1 1 calc R . .
C3S C 0.469(2) 0.3522(15) 0.2789(10) 0.228(14) Uiso 1 1 d . . .
H3S1 H 0.5381 0.3482 0.2797 0.342 Uiso 1 1 calc R . .
H3S2 H 0.4377 0.3551 0.2455 0.342 Uiso 1 1 calc R . .
H3S3 H 0.4441 0.3147 0.2942 0.342 Uiso 1 1 calc R . .
O1W O 0.5675(12) 0.2714(8) 0.1976(6) 0.186(6) Uiso 1 1 d . . .
O2W O 1.0241(15) 1.1512(11) 0.2104(7) 0.235(9) Uiso 1 1 d . . .
O3W O 0.7199(11) 0.3175(8) 0.2729(6) 0.174(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O3A 1.449(7) . ?
P1A O2A 1.584(8) . ?
P1A O1A 1.595(7) . ?
P1A C12A 1.739(11) . ?
P1B O3B 1.449(8) . ?
P1B O2B 1.585(7) . ?
P1B O1B 1.588(8) . ?
P1B C12B 1.736(12) . ?
P1C O3C 1.477(8) . ?
P1C O1C 1.562(8) . ?
P1C O2C 1.586(7) . ?
P1C C12C 1.788(11) . ?
P1D O3D 1.462(8) . ?
P1D O2D 1.601(7) . ?
P1D O1D 1.606(7) . ?
P1D C12D 1.773(12) . ?
P1E O3E 1.470(8) . ?
P1E O1E 1.571(7) . ?
P1E O2E 1.594(8) . ?
P1E C12E 1.764(10) . ?
P1F O3F 1.461(8) . ?
P1F O1F 1.583(7) . ?
P1F O2F 1.621(7) . ?
P1F C12F 1.737(10) . ?
P1G O3G 1.470(8) . ?
P1G O2G 1.597(7) . ?
P1G O1G 1.609(7) . ?
P1G C12G 1.759(11) . ?
P1H O3H 1.485(7) . ?
P1H O2H 1.574(7) . ?
P1H O1H 1.630(8) . ?
P1H C12H 1.744(11) . ?
O1A C3A 1.394(11) . ?
O2A C5B 1.415(12) . ?
O1B C3B 1.411(11) . ?
O2B C5C 1.422(11) . ?
O1C C3C 1.432(11) . ?
O2C C5D 1.454(12) . ?
O1D C3D 1.414(12) . ?
O2D C5A 1.453(12) . ?
O1E C3E 1.428(12) . ?
O2E C5F 1.432(13) . ?
O1F C3F 1.381(11) . ?
O2F C5G 1.393(12) . ?
O1G C3G 1.432(12) . ?
O2G C5H 1.398(12) . ?
O1H C3H 1.383(13) . ?
O2H C5E 1.457(12) . ?
C1A C2A 1.354(13) . ?
C1A C6A 1.407(14) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.384(15) . ?
C2A C8A 1.548(15) . ?
C3A C4A 1.404(15) . ?
C4A C7A 1.436(15) . ?
C4A C5A 1.442(14) . ?
C5A C6A 1.356(15) . ?
C6A C8D 1.536(13) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C6B 1.510(14) . ?
C8A C9A 1.521(15) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.477(15) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.512(16) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C17A 1.369(15) . ?
C12A C13A 1.372(15) . ?
C13A C14A 1.393(16) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.409(17) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.361(17) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(16) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C1B C2B 1.385(14) . ?
C1B C6B 1.438(14) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.373(14) . ?
C2B C8B 1.530(14) . ?
C3B C4B 1.396(14) . ?
C4B C5B 1.393(14) . ?
C4B C7B 1.497(14) . ?
C5B C6B 1.394(14) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.483(16) . ?
C8B C6C 1.527(14) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.551(16) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.489(17) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.390(17) . ?
C12B C17B 1.405(17) . ?
C13B C14B 1.339(19) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.29(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.45(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.480(19) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C1C C2C 1.364(14) . ?
C1C C6C 1.384(14) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.400(14) . ?
C2C C8C 1.515(14) . ?
C3C C4C 1.393(14) . ?
C4C C5C 1.417(15) . ?
C4C C7C 1.506(15) . ?
C5C C6C 1.376(15) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C9C 1.506(15) . ?
C8C C6D 1.524(14) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.537(16) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.510(18) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C17C 1.387(14) . ?
C12C C13C 1.442(16) . ?
C13C C14C 1.355(17) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.335(17) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.358(18) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.386(16) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C1D C6D 1.380(14) . ?
C1D C2D 1.455(15) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.328(15) . ?
C2D C8D 1.514(14) . ?
C3D C4D 1.413(15) . ?
C4D C5D 1.409(15) . ?
C4D C7D 1.522(15) . ?
C5D C6D 1.364(15) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D C9D 1.518(15) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.553(15) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.447(18) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D C13D 1.363(16) . ?
C12D C17D 1.426(16) . ?
C13D C14D 1.374(18) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.368(18) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.398(17) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.317(16) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
C1E C2E 1.384(15) . ?
C1E C6E 1.411(14) . ?
C1E H1E 0.9500 . ?
C2E C3E 1.383(16) . ?
C2E C8E 1.510(15) . ?
C3E C4E 1.328(14) . ?
C4E C5E 1.401(15) . ?
C4E C7E 1.566(15) . ?
C5E C6E 1.357(16) . ?
C6E C8H 1.514(15) . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C8E C9E 1.547(16) . ?
C8E C6F 1.575(14) . ?
C8E H8E 1.0000 . ?
C9E C10E 1.508(15) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.447(19) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E H11M 0.9800 . ?
C11E H11N 0.9800 . ?
C11E H11O 0.9800 . ?
C12E C17E 1.380(15) . ?
C12E C13E 1.440(17) . ?
C13E C14E 1.405(18) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.288(17) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.382(18) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.403(17) . ?
C16E H16E 0.9500 . ?
C17E H17E 0.9500 . ?
C1F C6F 1.381(14) . ?
C1F C2F 1.449(14) . ?
C1F H1F 0.9500 . ?
C2F C3F 1.405(15) . ?
C2F C8F 1.509(15) . ?
C3F C4F 1.346(14) . ?
C4F C5F 1.402(14) . ?
C4F C7F 1.516(15) . ?
C5F C6F 1.394(15) . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C8F C9F 1.542(14) . ?
C8F C6G 1.545(14) . ?
C8F H8F 1.0000 . ?
C9F C10F 1.488(15) . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C10F C11F 1.575(16) . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
C11F H11P 0.9800 . ?
C11F H11Q 0.9800 . ?
C11F H11R 0.9800 . ?
C12F C13F 1.354(15) . ?
C12F C17F 1.374(15) . ?
C13F C14F 1.413(17) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.387(19) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.323(18) . ?
C15F H15F 0.9500 . ?
C16F C17F 1.392(16) . ?
C16F H16F 0.9500 . ?
C17F H17F 0.9500 . ?
C1G C6G 1.399(14) . ?
C1G C2G 1.402(14) . ?
C1G H1G 0.9500 . ?
C2G C3G 1.396(15) . ?
C2G C8G 1.539(14) . ?
C3G C4G 1.361(14) . ?
C4G C5G 1.385(14) . ?
C4G C7G 1.501(15) . ?
C5G C6G 1.388(15) . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G C9G 1.522(15) . ?
C8G C6H 1.528(15) . ?
C8G H8G 1.0000 . ?
C9G C10G 1.515(16) . ?
C9G H9G1 0.9900 . ?
C9G H9G2 0.9900 . ?
C10G C11G 1.551(19) . ?
C10G H10M 0.9900 . ?
C10G H10N 0.9900 . ?
C11G H11S 0.9800 . ?
C11G H11T 0.9800 . ?
C11G H11U 0.9800 . ?
C12G C13G 1.401(16) . ?
C12G C17G 1.415(17) . ?
C13G C14G 1.423(17) . ?
C13G H13G 0.9500 . ?
C14G C15G 1.36(2) . ?
C14G H14G 0.9500 . ?
C15G C16G 1.40(2) . ?
C15G H15G 0.9500 . ?
C16G C17G 1.320(17) . ?
C16G H16G 0.9500 . ?
C17G H17G 0.9500 . ?
C1H C2H 1.353(14) . ?
C1H C6H 1.397(14) . ?
C1H H1H 0.9500 . ?
C2H C3H 1.393(14) . ?
C2H C8H 1.554(15) . ?
C3H C4H 1.400(15) . ?
C4H C5H 1.358(15) . ?
C4H C7H 1.537(15) . ?
C5H C6H 1.419(15) . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H C9H 1.549(16) . ?
C8H H8H 1.0000 . ?
C9H C10H 1.579(16) . ?
C9H H9H1 0.9900 . ?
C9H H9H2 0.9900 . ?
C10H C11H 1.525(17) . ?
C10H H10O 0.9900 . ?
C10H H10P 0.9900 . ?
C11H H11V 0.9800 . ?
C11H H11W 0.9800 . ?
C11H H11$ 0.9800 . ?
C12H C13H 1.408(18) . ?
C12H C17H 1.413(14) . ?
C13H C14H 1.370(18) . ?
C13H H13H 0.9500 . ?
C14H C15H 1.286(18) . ?
C14H H14H 0.9500 . ?
C15H C16H 1.373(19) . ?
C15H H15H 0.9500 . ?
C16H C17H 1.332(17) . ?
C16H H16H 0.9500 . ?
C17H H17H 0.9500 . ?
N1X C2X 1.458(14) . ?
N1X C1X 1.513(13) . ?
N1X H1X1 0.9200 . ?
N1X H1X2 0.9200 . ?
O1X C4X 1.431(12) . ?
O1X H1X 0.8400 . ?
C1X H1X3 0.9800 . ?
C1X H1X4 0.9800 . ?
C1X H1X5 0.9800 . ?
C2X C4X 1.511(15) . ?
C2X C3X 1.542(16) . ?
C2X H2X 1.0000 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
C4X C5X 1.492(16) . ?
C4X H4X 1.0000 . ?
C5X C10X 1.365(16) . ?
C5X C6X 1.380(15) . ?
C6X C7X 1.389(17) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.449(19) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.373(18) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.439(17) . ?
C9X H9X 0.9500 . ?
C10X H10X 0.9500 . ?
O1Y C4Y 1.425(14) . ?
O1Y H1Y 0.8400 . ?
N1Y C1Y 1.438(13) . ?
N1Y C2Y 1.506(14) . ?
N1Y H1Y1 0.9200 . ?
N1Y H1Y2 0.9200 . ?
C1Y H1Y3 0.9800 . ?
C1Y H1Y4 0.9800 . ?
C1Y H1Y5 0.9800 . ?
C2Y C4Y 1.502(15) . ?
C2Y C3Y 1.513(16) . ?
C2Y H2Y 1.0000 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 0.9800 . ?
C4Y C5Y 1.516(16) . ?
C4Y H4Y 1.0000 . ?
C5Y C6Y 1.316(18) . ?
C5Y C10Y 1.422(19) . ?
C6Y C7Y 1.32(3) . ?
C6Y H6Y 0.9500 . ?
C7Y C8Y 1.37(3) . ?
C7Y H7Y 0.9500 . ?
C8Y C9Y 1.38(3) . ?
C8Y H8Y 0.9500 . ?
C9Y C10Y 1.40(2) . ?
C9Y H9Y 0.9500 . ?
C10Y H10Y 0.9500 . ?
O1S C1S 1.399(14) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.37(2) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.37(3) . ?
O3S H3S 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 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
O3A P1A O2A 114.9(4) . . ?
O3A P1A O1A 113.3(4) . . ?
O2A P1A O1A 104.8(4) . . ?
O3A P1A C12A 116.3(5) . . ?
O2A P1A C12A 103.2(5) . . ?
O1A P1A C12A 102.8(5) . . ?
O3B P1B O2B 112.7(4) . . ?
O3B P1B O1B 114.7(5) . . ?
O2B P1B O1B 105.9(4) . . ?
O3B P1B C12B 117.0(6) . . ?
O2B P1B C12B 103.3(4) . . ?
O1B P1B C12B 101.8(5) . . ?
O3C P1C O1C 111.7(4) . . ?
O3C P1C O2C 113.7(4) . . ?
O1C P1C O2C 106.3(4) . . ?
O3C P1C C12C 117.8(5) . . ?
O1C P1C C12C 104.1(5) . . ?
O2C P1C C12C 102.0(5) . . ?
O3D P1D O2D 115.1(4) . . ?
O3D P1D O1D 113.7(4) . . ?
O2D P1D O1D 104.9(4) . . ?
O3D P1D C12D 117.2(5) . . ?
O2D P1D C12D 101.9(5) . . ?
O1D P1D C12D 102.5(5) . . ?
O3E P1E O1E 115.8(4) . . ?
O3E P1E O2E 113.7(4) . . ?
O1E P1E O2E 104.8(4) . . ?
O3E P1E C12E 118.3(5) . . ?
O1E P1E C12E 102.8(5) . . ?
O2E P1E C12E 99.2(5) . . ?
O3F P1F O1F 113.9(4) . . ?
O3F P1F O2F 113.0(4) . . ?
O1F P1F O2F 106.5(4) . . ?
O3F P1F C12F 117.1(5) . . ?
O1F P1F C12F 103.6(4) . . ?
O2F P1F C12F 101.3(4) . . ?
O3G P1G O2G 112.8(4) . . ?
O3G P1G O1G 114.2(4) . . ?
O2G P1G O1G 106.1(4) . . ?
O3G P1G C12G 117.3(5) . . ?
O2G P1G C12G 102.1(5) . . ?
O1G P1G C12G 102.9(5) . . ?
O3H P1H O2H 114.4(4) . . ?
O3H P1H O1H 112.1(4) . . ?
O2H P1H O1H 105.2(4) . . ?
O3H P1H C12H 116.8(5) . . ?
O2H P1H C12H 102.7(5) . . ?
O1H P1H C12H 104.5(5) . . ?
C3A O1A P1A 120.1(6) . . ?
C5B O2A P1A 121.2(6) . . ?
C3B O1B P1B 123.0(6) . . ?
C5C O2B P1B 121.8(6) . . ?
C3C O1C P1C 119.0(6) . . ?
C5D O2C P1C 120.1(6) . . ?
C3D O1D P1D 119.2(6) . . ?
C5A O2D P1D 117.6(6) . . ?
C3E O1E P1E 120.4(6) . . ?
C5F O2E P1E 123.4(6) . . ?
C3F O1F P1F 122.2(6) . . ?
C5G O2F P1F 119.9(6) . . ?
C3G O1G P1G 118.1(6) . . ?
C5H O2G P1G 121.0(6) . . ?
C3H O1H P1H 119.8(6) . . ?
C5E O2H P1H 118.8(6) . . ?
C2A C1A C6A 123.9(10) . . ?
C2A C1A H1A 118.1 . . ?
C6A C1A H1A 118.1 . . ?
C1A C2A C3A 117.6(10) . . ?
C1A C2A C8A 122.8(10) . . ?
C3A C2A C8A 119.5(9) . . ?
C2A C3A O1A 121.0(9) . . ?
C2A C3A C4A 125.1(9) . . ?
O1A C3A C4A 113.9(9) . . ?
C3A C4A C7A 125.5(10) . . ?
C3A C4A C5A 111.5(9) . . ?
C7A C4A C5A 122.9(10) . . ?
C6A C5A C4A 126.9(10) . . ?
C6A C5A O2D 119.7(9) . . ?
C4A C5A O2D 113.0(10) . . ?
C5A C6A C1A 114.9(9) . . ?
C5A C6A C8D 119.5(9) . . ?
C1A C6A C8D 125.6(9) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6B C8A C9A 114.0(9) . . ?
C6B C8A C2A 107.3(8) . . ?
C9A C8A C2A 113.4(8) . . ?
C6B C8A H8A 107.3 . . ?
C9A C8A H8A 107.3 . . ?
C2A C8A H8A 107.3 . . ?
C10A C9A C8A 115.3(9) . . ?
C10A C9A H9A1 108.5 . . ?
C8A C9A H9A1 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
C8A C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
C9A C10A C11A 112.9(10) . . ?
C9A C10A H10A 109.0 . . ?
C11A C10A H10A 109.0 . . ?
C9A C10A H10B 109.0 . . ?
C11A C10A H10B 109.0 . . ?
H10A C10A H10B 107.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C17A C12A C13A 118.0(11) . . ?
C17A C12A P1A 123.5(9) . . ?
C13A C12A P1A 118.5(9) . . ?
C12A C13A C14A 123.0(12) . . ?
C12A C13A H13A 118.5 . . ?
C14A C13A H13A 118.5 . . ?
C13A C14A C15A 116.8(12) . . ?
C13A C14A H14A 121.6 . . ?
C15A C14A H14A 121.6 . . ?
C16A C15A C14A 121.3(12) . . ?
C16A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C15A C16A C17A 119.1(12) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C12A C17A C16A 121.7(12) . . ?
C12A C17A H17A 119.2 . . ?
C16A C17A H17A 119.2 . . ?
C2B C1B C6B 122.0(10) . . ?
C2B C1B H1B 119.0 . . ?
C6B C1B H1B 119.0 . . ?
C3B C2B C1B 117.5(10) . . ?
C3B C2B C8B 121.7(10) . . ?
C1B C2B C8B 120.8(9) . . ?
C2B C3B C4B 124.9(10) . . ?
C2B C3B O1B 118.7(9) . . ?
C4B C3B O1B 116.3(9) . . ?
C5B C4B C3B 115.1(9) . . ?
C5B C4B C7B 123.0(9) . . ?
C3B C4B C7B 122.0(9) . . ?
C4B C5B C6B 124.9(9) . . ?
C4B C5B O2A 117.1(9) . . ?
C6B C5B O2A 117.9(9) . . ?
C5B C6B C1B 115.5(10) . . ?
C5B C6B C8A 121.7(9) . . ?
C1B C6B C8A 122.8(9) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C9B C8B C6C 112.5(9) . . ?
C9B C8B C2B 115.4(9) . . ?
C6C C8B C2B 108.5(8) . . ?
C9B C8B H8B 106.6 . . ?
C6C C8B H8B 106.6 . . ?
C2B C8B H8B 106.6 . . ?
C8B C9B C10B 112.9(9) . . ?
C8B C9B H9B1 109.0 . . ?
C10B C9B H9B1 109.0 . . ?
C8B C9B H9B2 109.0 . . ?
C10B C9B H9B2 109.0 . . ?
H9B1 C9B H9B2 107.8 . . ?
C11B C10B C9B 114.1(11) . . ?
C11B C10B H10C 108.7 . . ?
C9B C10B H10C 108.7 . . ?
C11B C10B H10D 108.7 . . ?
C9B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 116.5(12) . . ?
C13B C12B P1B 121.7(11) . . ?
C17B C12B P1B 121.7(10) . . ?
C14B C13B C12B 126.6(15) . . ?
C14B C13B H13B 116.7 . . ?
C12B C13B H13B 116.7 . . ?
C15B C14B C13B 116.3(16) . . ?
C15B C14B H14B 121.9 . . ?
C13B C14B H14B 121.9 . . ?
C14B C15B C16B 127.9(14) . . ?
C14B C15B H15B 116.1 . . ?
C16B C15B H15B 116.1 . . ?
C15B C16B C17B 112.3(16) . . ?
C15B C16B H16B 123.8 . . ?
C17B C16B H16B 123.8 . . ?
C12B C17B C16B 120.0(14) . . ?
C12B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C2C C1C C6C 122.9(11) . . ?
C2C C1C H1C 118.5 . . ?
C6C C1C H1C 118.5 . . ?
C1C C2C C3C 117.7(9) . . ?
C1C C2C C8C 122.4(10) . . ?
C3C C2C C8C 119.9(9) . . ?
C4C C3C C2C 123.3(9) . . ?
C4C C3C O1C 117.3(9) . . ?
C2C C3C O1C 119.4(9) . . ?
C3C C4C C5C 114.8(9) . . ?
C3C C4C C7C 123.7(9) . . ?
C5C C4C C7C 121.3(9) . . ?
C6C C5C C4C 123.7(9) . . ?
C6C C5C O2B 121.2(9) . . ?
C4C C5C O2B 115.0(9) . . ?
C5C C6C C1C 117.4(10) . . ?
C5C C6C C8B 120.5(9) . . ?
C1C C6C C8B 122.1(10) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C9C C8C C2C 112.7(9) . . ?
C9C C8C C6D 113.4(9) . . ?
C2C C8C C6D 109.8(8) . . ?
C9C C8C H8C 106.8 . . ?
C2C C8C H8C 106.8 . . ?
C6D C8C H8C 106.8 . . ?
C8C C9C C10C 113.6(10) . . ?
C8C C9C H9C1 108.8 . . ?
C10C C9C H9C1 108.8 . . ?
C8C C9C H9C2 108.8 . . ?
C10C C9C H9C2 108.8 . . ?
H9C1 C9C H9C2 107.7 . . ?
C11C C10C C9C 114.8(11) . . ?
C11C C10C H10E 108.6 . . ?
C9C C10C H10E 108.6 . . ?
C11C C10C H10F 108.6 . . ?
C9C C10C H10F 108.6 . . ?
H10E C10C H10F 107.5 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C17C C12C C13C 119.8(10) . . ?
C17C C12C P1C 121.9(10) . . ?
C13C C12C P1C 118.0(9) . . ?
C14C C13C C12C 116.2(12) . . ?
C14C C13C H13C 121.9 . . ?
C12C C13C H13C 121.9 . . ?
C15C C14C C13C 124.9(13) . . ?
C15C C14C H14C 117.6 . . ?
C13C C14C H14C 117.6 . . ?
C14C C15C C16C 118.7(12) . . ?
C14C C15C H15C 120.7 . . ?
C16C C15C H15C 120.7 . . ?
C15C C16C C17C 121.9(12) . . ?
C15C C16C H16C 119.1 . . ?
C17C C16C H16C 119.1 . . ?
C16C C17C C12C 118.4(12) . . ?
C16C C17C H17C 120.8 . . ?
C12C C17C H17C 120.8 . . ?
C6D C1D C2D 120.8(11) . . ?
C6D C1D H1D 119.6 . . ?
C2D C1D H1D 119.6 . . ?
C3D C2D C1D 117.5(10) . . ?
C3D C2D C8D 122.2(10) . . ?
C1D C2D C8D 120.2(10) . . ?
C2D C3D C4D 125.0(10) . . ?
C2D C3D O1D 119.8(10) . . ?
C4D C3D O1D 115.2(9) . . ?
C5D C4D C3D 114.0(10) . . ?
C5D C4D C7D 122.2(10) . . ?
C3D C4D C7D 123.7(10) . . ?
C6D C5D C4D 125.2(10) . . ?
C6D C5D O2C 119.7(10) . . ?
C4D C5D O2C 115.0(10) . . ?
C5D C6D C1D 117.5(10) . . ?
C5D C6D C8C 120.7(9) . . ?
C1D C6D C8C 121.8(10) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C2D C8D C9D 117.2(9) . . ?
C2D C8D C6A 108.3(8) . . ?
C9D C8D C6A 112.6(8) . . ?
C2D C8D H8D 106.0 . . ?
C9D C8D H8D 106.0 . . ?
C6A C8D H8D 106.0 . . ?
C8D C9D C10D 112.8(9) . . ?
C8D C9D H9D1 109.0 . . ?
C10D C9D H9D1 109.0 . . ?
C8D C9D H9D2 109.0 . . ?
C10D C9D H9D2 109.0 . . ?
H9D1 C9D H9D2 107.8 . . ?
C11D C10D C9D 116.5(11) . . ?
C11D C10D H10G 108.2 . . ?
C9D C10D H10G 108.2 . . ?
C11D C10D H10H 108.2 . . ?
C9D C10D H10H 108.2 . . ?
H10G C10D H10H 107.3 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C13D C12D C17D 117.6(12) . . ?
C13D C12D P1D 120.3(10) . . ?
C17D C12D P1D 122.1(10) . . ?
C12D C13D C14D 119.5(12) . . ?
C12D C13D H13D 120.3 . . ?
C14D C13D H13D 120.3 . . ?
C15D C14D C13D 122.6(13) . . ?
C15D C14D H14D 118.7 . . ?
C13D C14D H14D 118.7 . . ?
C14D C15D C16D 117.7(12) . . ?
C14D C15D H15D 121.1 . . ?
C16D C15D H15D 121.1 . . ?
C17D C16D C15D 120.3(12) . . ?
C17D C16D H16D 119.8 . . ?
C15D C16D H16D 119.8 . . ?
C16D C17D C12D 122.3(12) . . ?
C16D C17D H17D 118.9 . . ?
C12D C17D H17D 118.9 . . ?
C2E C1E C6E 121.0(11) . . ?
C2E C1E H1E 119.5 . . ?
C6E C1E H1E 119.5 . . ?
C3E C2E C1E 117.9(10) . . ?
C3E C2E C8E 122.1(10) . . ?
C1E C2E C8E 119.8(11) . . ?
C4E C3E C2E 123.4(10) . . ?
C4E C3E O1E 119.5(10) . . ?
C2E C3E O1E 117.1(9) . . ?
C3E C4E C5E 117.4(10) . . ?
C3E C4E C7E 120.3(10) . . ?
C5E C4E C7E 122.3(10) . . ?
C6E C5E C4E 123.4(10) . . ?
C6E C5E O2H 119.9(10) . . ?
C4E C5E O2H 116.6(10) . . ?
C5E C6E C1E 116.8(10) . . ?
C5E C6E C8H 120.0(9) . . ?
C1E C6E C8H 123.0(10) . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C2E C8E C9E 116.6(9) . . ?
C2E C8E C6F 110.9(9) . . ?
C9E C8E C6F 112.1(9) . . ?
C2E C8E H8E 105.4 . . ?
C9E C8E H8E 105.4 . . ?
C6F C8E H8E 105.4 . . ?
C10E C9E C8E 111.8(10) . . ?
C10E C9E H9E1 109.3 . . ?
C8E C9E H9E1 109.3 . . ?
C10E C9E H9E2 109.3 . . ?
C8E C9E H9E2 109.3 . . ?
H9E1 C9E H9E2 107.9 . . ?
C11E C10E C9E 111.7(12) . . ?
C11E C10E H10I 109.3 . . ?
C9E C10E H10I 109.3 . . ?
C11E C10E H10J 109.3 . . ?
C9E C10E H10J 109.3 . . ?
H10I C10E H10J 107.9 . . ?
C10E C11E H11M 109.5 . . ?
C10E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C17E C12E C13E 119.5(10) . . ?
C17E C12E P1E 121.9(9) . . ?
C13E C12E P1E 118.6(9) . . ?
C14E C13E C12E 118.8(12) . . ?
C14E C13E H13E 120.6 . . ?
C12E C13E H13E 120.6 . . ?
C15E C14E C13E 120.3(13) . . ?
C15E C14E H14E 119.9 . . ?
C13E C14E H14E 119.9 . . ?
C14E C15E C16E 122.8(14) . . ?
C14E C15E H15E 118.6 . . ?
C16E C15E H15E 118.6 . . ?
C15E C16E C17E 120.7(13) . . ?
C15E C16E H16E 119.7 . . ?
C17E C16E H16E 119.7 . . ?
C12E C17E C16E 117.8(12) . . ?
C12E C17E H17E 121.1 . . ?
C16E C17E H17E 121.1 . . ?
C6F C1F C2F 120.8(10) . . ?
C6F C1F H1F 119.6 . . ?
C2F C1F H1F 119.6 . . ?
C3F C2F C1F 117.2(9) . . ?
C3F C2F C8F 122.4(9) . . ?
C1F C2F C8F 120.4(10) . . ?
C4F C3F O1F 118.7(9) . . ?
C4F C3F C2F 123.5(9) . . ?
O1F C3F C2F 117.8(9) . . ?
C3F C4F C5F 117.0(10) . . ?
C3F C4F C7F 122.2(10) . . ?
C5F C4F C7F 120.7(10) . . ?
C6F C5F C4F 124.2(10) . . ?
C6F C5F O2E 117.8(9) . . ?
C4F C5F O2E 117.9(9) . . ?
C1F C6F C5F 117.2(9) . . ?
C1F C6F C8E 121.2(10) . . ?
C5F C6F C8E 121.6(9) . . ?
C4F C7F H7F1 109.5 . . ?
C4F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
C4F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C2F C8F C9F 115.2(9) . . ?
C2F C8F C6G 109.4(8) . . ?
C9F C8F C6G 112.7(8) . . ?
C2F C8F H8F 106.3 . . ?
C9F C8F H8F 106.3 . . ?
C6G C8F H8F 106.3 . . ?
C10F C9F C8F 112.6(9) . . ?
C10F C9F H9F1 109.1 . . ?
C8F C9F H9F1 109.1 . . ?
C10F C9F H9F2 109.1 . . ?
C8F C9F H9F2 109.1 . . ?
H9F1 C9F H9F2 107.8 . . ?
C9F C10F C11F 112.6(10) . . ?
C9F C10F H10K 109.1 . . ?
C11F C10F H10K 109.1 . . ?
C9F C10F H10L 109.1 . . ?
C11F C10F H10L 109.1 . . ?
H10K C10F H10L 107.8 . . ?
C10F C11F H11P 109.5 . . ?
C10F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C13F C12F C17F 115.8(11) . . ?
C13F C12F P1F 121.3(8) . . ?
C17F C12F P1F 122.9(9) . . ?
C12F C13F C14F 124.5(13) . . ?
C12F C13F H13F 117.8 . . ?
C14F C13F H13F 117.8 . . ?
C15F C14F C13F 116.3(14) . . ?
C15F C14F H14F 121.8 . . ?
C13F C14F H14F 121.8 . . ?
C16F C15F C14F 120.5(14) . . ?
C16F C15F H15F 119.7 . . ?
C14F C15F H15F 119.7 . . ?
C15F C16F C17F 121.4(13) . . ?
C15F C16F H16F 119.3 . . ?
C17F C16F H16F 119.3 . . ?
C12F C17F C16F 121.4(13) . . ?
C12F C17F H17F 119.3 . . ?
C16F C17F H17F 119.3 . . ?
C6G C1G C2G 120.4(10) . . ?
C6G C1G H1G 119.8 . . ?
C2G C1G H1G 119.8 . . ?
C3G C2G C1G 116.9(9) . . ?
C3G C2G C8G 122.5(9) . . ?
C1G C2G C8G 120.5(10) . . ?
C4G C3G C2G 124.8(10) . . ?
C4G C3G O1G 118.3(9) . . ?
C2G C3G O1G 116.4(9) . . ?
C3G C4G C5G 116.0(10) . . ?
C3G C4G C7G 123.4(9) . . ?
C5G C4G C7G 120.6(9) . . ?
C4G C5G C6G 123.3(10) . . ?
C4G C5G O2F 117.5(10) . . ?
C6G C5G O2F 119.1(9) . . ?
C5G C6G C1G 118.3(9) . . ?
C5G C6G C8F 121.3(10) . . ?
C1G C6G C8F 120.3(10) . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C9G C8G C6H 114.0(9) . . ?
C9G C8G C2G 112.4(9) . . ?
C6H C8G C2G 108.8(9) . . ?
C9G C8G H8G 107.1 . . ?
C6H C8G H8G 107.1 . . ?
C2G C8G H8G 107.1 . . ?
C10G C9G C8G 112.8(10) . . ?
C10G C9G H9G1 109.0 . . ?
C8G C9G H9G1 109.0 . . ?
C10G C9G H9G2 109.0 . . ?
C8G C9G H9G2 109.0 . . ?
H9G1 C9G H9G2 107.8 . . ?
C9G C10G C11G 113.7(11) . . ?
C9G C10G H10M 108.8 . . ?
C11G C10G H10M 108.8 . . ?
C9G C10G H10N 108.8 . . ?
C11G C10G H10N 108.8 . . ?
H10M C10G H10N 107.7 . . ?
C10G C11G H11S 109.5 . . ?
C10G C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10G C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C13G C12G C17G 120.4(11) . . ?
C13G C12G P1G 116.9(9) . . ?
C17G C12G P1G 122.6(9) . . ?
C12G C13G C14G 118.2(12) . . ?
C12G C13G H13G 120.9 . . ?
C14G C13G H13G 120.9 . . ?
C15G C14G C13G 120.6(15) . . ?
C15G C14G H14G 119.7 . . ?
C13G C14G H14G 119.7 . . ?
C14G C15G C16G 118.0(13) . . ?
C14G C15G H15G 121.0 . . ?
C16G C15G H15G 121.0 . . ?
C17G C16G C15G 125.0(14) . . ?
C17G C16G H16G 117.5 . . ?
C15G C16G H16G 117.5 . . ?
C16G C17G C12G 117.5(13) . . ?
C16G C17G H17G 121.3 . . ?
C12G C17G H17G 121.3 . . ?
C2H C1H C6H 122.3(10) . . ?
C2H C1H H1H 118.9 . . ?
C6H C1H H1H 118.9 . . ?
C1H C2H C3H 120.1(10) . . ?
C1H C2H C8H 121.1(10) . . ?
C3H C2H C8H 118.9(10) . . ?
O1H C3H C2H 121.9(10) . . ?
O1H C3H C4H 118.2(10) . . ?
C2H C3H C4H 119.9(10) . . ?
C5H C4H C3H 118.6(11) . . ?
C5H C4H C7H 120.5(11) . . ?
C3H C4H C7H 120.7(10) . . ?
C4H C5H O2G 117.6(10) . . ?
C4H C5H C6H 122.7(11) . . ?
O2G C5H C6H 119.7(9) . . ?
C1H C6H C5H 116.1(10) . . ?
C1H C6H C8G 124.0(10) . . ?
C5H C6H C8G 119.8(9) . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C6E C8H C9H 111.7(9) . . ?
C6E C8H C2H 111.7(9) . . ?
C9H C8H C2H 114.5(10) . . ?
C6E C8H H8H 106.1 . . ?
C9H C8H H8H 106.1 . . ?
C2H C8H H8H 106.1 . . ?
C8H C9H C10H 111.4(9) . . ?
C8H C9H H9H1 109.3 . . ?
C10H C9H H9H1 109.3 . . ?
C8H C9H H9H2 109.3 . . ?
C10H C9H H9H2 109.3 . . ?
H9H1 C9H H9H2 108.0 . . ?
C11H C10H C9H 110.0(10) . . ?
C11H C10H H10O 109.7 . . ?
C9H C10H H10O 109.7 . . ?
C11H C10H H10P 109.7 . . ?
C9H C10H H10P 109.7 . . ?
H10O C10H H10P 108.2 . . ?
C10H C11H H11V 109.5 . . ?
C10H C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10H C11H H11$ 109.5 . . ?
H11V C11H H11$ 109.5 . . ?
H11W C11H H11$ 109.5 . . ?
C13H C12H C17H 116.2(11) . . ?
C13H C12H P1H 120.1(9) . . ?
C17H C12H P1H 123.7(10) . . ?
C14H C13H C12H 119.6(13) . . ?
C14H C13H H13H 120.2 . . ?
C12H C13H H13H 120.2 . . ?
C15H C14H C13H 121.4(14) . . ?
C15H C14H H14H 119.3 . . ?
C13H C14H H14H 119.3 . . ?
C14H C15H C16H 122.1(12) . . ?
C14H C15H H15H 118.9 . . ?
C16H C15H H15H 118.9 . . ?
C17H C16H C15H 119.3(12) . . ?
C17H C16H H16H 120.3 . . ?
C15H C16H H16H 120.3 . . ?
C16H C17H C12H 121.2(13) . . ?
C16H C17H H17H 119.4 . . ?
C12H C17H H17H 119.4 . . ?
C2X N1X C1X 115.8(9) . . ?
C2X N1X H1X1 108.3 . . ?
C1X N1X H1X1 108.3 . . ?
C2X N1X H1X2 108.3 . . ?
C1X N1X H1X2 108.3 . . ?
H1X1 N1X H1X2 107.4 . . ?
C4X O1X H1X 109.5 . . ?
N1X C1X H1X3 109.5 . . ?
N1X C1X H1X4 109.5 . . ?
H1X3 C1X H1X4 109.5 . . ?
N1X C1X H1X5 109.5 . . ?
H1X3 C1X H1X5 109.5 . . ?
H1X4 C1X H1X5 109.5 . . ?
N1X C2X C4X 113.3(9) . . ?
N1X C2X C3X 106.6(10) . . ?
C4X C2X C3X 112.9(10) . . ?
N1X C2X H2X 107.9 . . ?
C4X C2X H2X 107.9 . . ?
C3X C2X H2X 107.9 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
O1X C4X C5X 111.5(10) . . ?
O1X C4X C2X 107.1(9) . . ?
C5X C4X C2X 110.9(9) . . ?
O1X C4X H4X 109.1 . . ?
C5X C4X H4X 109.1 . . ?
C2X C4X H4X 109.1 . . ?
C10X C5X C6X 117.9(11) . . ?
C10X C5X C4X 118.5(11) . . ?
C6X C5X C4X 123.4(11) . . ?
C5X C6X C7X 122.2(12) . . ?
C5X C6X H6X 118.9 . . ?
C7X C6X H6X 118.9 . . ?
C6X C7X C8X 119.9(13) . . ?
C6X C7X H7X 120.0 . . ?
C8X C7X H7X 120.0 . . ?
C9X C8X C7X 117.9(14) . . ?
C9X C8X H8X 121.0 . . ?
C7X C8X H8X 121.0 . . ?
C8X C9X C10X 119.5(14) . . ?
C8X C9X H9X 120.3 . . ?
C10X C9X H9X 120.3 . . ?
C5X C10X C9X 122.5(13) . . ?
C5X C10X H10X 118.8 . . ?
C9X C10X H10X 118.8 . . ?
C4Y O1Y H1Y 109.5 . . ?
C1Y N1Y C2Y 117.3(9) . . ?
C1Y N1Y H1Y1 108.0 . . ?
C2Y N1Y H1Y1 108.0 . . ?
C1Y N1Y H1Y2 108.0 . . ?
C2Y N1Y H1Y2 108.0 . . ?
H1Y1 N1Y H1Y2 107.2 . . ?
N1Y C1Y H1Y3 109.5 . . ?
N1Y C1Y H1Y4 109.5 . . ?
H1Y3 C1Y H1Y4 109.5 . . ?
N1Y C1Y H1Y5 109.5 . . ?
H1Y3 C1Y H1Y5 109.5 . . ?
H1Y4 C1Y H1Y5 109.5 . . ?
C4Y C2Y N1Y 109.7(9) . . ?
C4Y C2Y C3Y 114.0(11) . . ?
N1Y C2Y C3Y 107.9(10) . . ?
C4Y C2Y H2Y 108.4 . . ?
N1Y C2Y H2Y 108.4 . . ?
C3Y C2Y H2Y 108.4 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
O1Y C4Y C2Y 109.7(10) . . ?
O1Y C4Y C5Y 110.9(10) . . ?
C2Y C4Y C5Y 108.6(9) . . ?
O1Y C4Y H4Y 109.2 . . ?
C2Y C4Y H4Y 109.2 . . ?
C5Y C4Y H4Y 109.2 . . ?
C6Y C5Y C10Y 119.6(14) . . ?
C6Y C5Y C4Y 118.1(13) . . ?
C10Y C5Y C4Y 122.2(13) . . ?
C5Y C6Y C7Y 120.6(19) . . ?
C5Y C6Y H6Y 119.7 . . ?
C7Y C6Y H6Y 119.7 . . ?
C6Y C7Y C8Y 123(2) . . ?
C6Y C7Y H7Y 118.6 . . ?
C8Y C7Y H7Y 118.6 . . ?
C7Y C8Y C9Y 120(2) . . ?
C7Y C8Y H8Y 119.9 . . ?
C9Y C8Y H8Y 119.9 . . ?
C8Y C9Y C10Y 116.3(19) . . ?
C8Y C9Y H9Y 121.8 . . ?
C10Y C9Y H9Y 121.8 . . ?
C9Y C10Y C5Y 120.4(17) . . ?
C9Y C10Y H10Y 119.8 . . ?
C5Y C10Y H10Y 119.8 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_pseudoen
_database_code_depnum_ccdc_archive 'CCDC 1034904'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H68 P4 O12), 2(C10 H16 N1 O1 Cl1), 4 H2 O'
_chemical_formula_sum            'C156 H176 Cl2 N2 O30 P8'
_chemical_formula_weight         2877.65
_chemical_absolute_configuration ad


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   15.316(2)
_cell_length_b                   16.319(2)
_cell_length_c                   19.612(2)
_cell_angle_alpha                66.028(2)
_cell_angle_beta                 77.507(2)
_cell_angle_gamma                74.353(5)
_cell_volume                     4281.2(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    812
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      24.29

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            43263
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         24.29
_reflns_number_total             27219
_reflns_number_gt                12476
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0101(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.22(14)
_refine_ls_number_reflns         27219
_refine_ls_number_parameters     1593
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.2142
_refine_ls_R_factor_gt           0.1210
_refine_ls_wR_factor_ref         0.3714
_refine_ls_wR_factor_gt          0.3039
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.005
_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
P1A P 0.2561(2) 0.6250(2) 0.95862(18) 0.0575(9) Uani 1 1 d . . .
P1B P 0.0226(2) 0.5765(3) 1.26997(19) 0.0708(11) Uani 1 1 d . . .
P1C P 0.3207(3) 0.7101(3) 1.3731(2) 0.0724(11) Uani 1 1 d . . .
P1D P 0.5611(2) 0.7597(2) 1.04947(18) 0.0578(9) Uani 1 1 d . . .
P1E P -0.0739(2) 0.3434(3) 1.0001(2) 0.0625(10) Uani 1 1 d . . .
P1F P -0.3800(2) 0.2302(2) 0.89645(18) 0.0554(9) Uani 1 1 d . . .
P1G P -0.1142(2) 0.2929(3) 0.5690(2) 0.0831(14) Uani 1 1 d . . .
P1H P 0.1768(2) 0.4166(3) 0.6742(2) 0.0713(12) Uani 1 1 d . . .
O1A O 0.3623(5) 0.5926(6) 0.9387(4) 0.054(2) Uani 1 1 d . . .
O2A O 0.2163(5) 0.5341(5) 0.9994(4) 0.055(2) Uani 1 1 d . . .
O3A O 0.2338(6) 0.6858(7) 1.0013(5) 0.070(3) Uani 1 1 d . . .
O1B O 0.0407(5) 0.4949(6) 1.2408(4) 0.064(2) Uani 1 1 d . . .
O2B O 0.0564(6) 0.5273(7) 1.3517(4) 0.079(3) Uani 1 1 d . . .
O3B O 0.0662(6) 0.6529(6) 1.2198(5) 0.069(2) Uani 1 1 d . . .
O1C O 0.2776(6) 0.6215(6) 1.4284(5) 0.071(3) Uani 1 1 d . . .
O2C O 0.4256(6) 0.6751(6) 1.3669(5) 0.065(2) Uani 1 1 d . . .
O3C O 0.2833(7) 0.7570(7) 1.3017(5) 0.087(3) Uani 1 1 d . . .
O1D O 0.6064(5) 0.7109(5) 1.1242(4) 0.051(2) Uani 1 1 d . . .
O2D O 0.5891(5) 0.6865(5) 1.0083(4) 0.055(2) Uani 1 1 d . . .
O3D O 0.4627(5) 0.7949(6) 1.0614(5) 0.060(2) Uani 1 1 d . . .
O1E O -0.0273(6) 0.4280(6) 0.9581(5) 0.068(2) Uani 1 1 d . . .
O2E O -0.1807(5) 0.3825(6) 1.0183(4) 0.060(2) Uani 1 1 d . . .
O3E O -0.0568(6) 0.2823(6) 0.9601(5) 0.069(2) Uani 1 1 d . . .
O1F O -0.4070(5) 0.3006(5) 0.9374(4) 0.054(2) Uani 1 1 d . . .
O2F O -0.4120(5) 0.2851(5) 0.8136(4) 0.053(2) Uani 1 1 d . . .
O3F O -0.2868(6) 0.1874(6) 0.8978(5) 0.074(3) Uani 1 1 d . . .
O1G O -0.2231(6) 0.3285(8) 0.5806(5) 0.077(3) Uani 1 1 d . . .
O2G O -0.0760(7) 0.3777(9) 0.5164(5) 0.097(4) Uani 1 1 d . . .
O3G O -0.0738(6) 0.2466(7) 0.6395(5) 0.083(3) Uani 1 1 d . . .
O1H O 0.1427(5) 0.4739(7) 0.5941(5) 0.085(3) Uani 1 1 d . . .
O2H O 0.1532(6) 0.4836(6) 0.7186(5) 0.071(3) Uani 1 1 d . . .
O3H O 0.1420(5) 0.3298(6) 0.7155(5) 0.074(3) Uani 1 1 d . . .
C1A C 0.4948(8) 0.4771(8) 1.0991(7) 0.051(3) Uani 1 1 d . . .
H1A H 0.5010 0.4240 1.1420 0.062 Uiso 1 1 calc R . .
C2A C 0.4347(8) 0.4889(8) 1.0513(7) 0.053(3) Uani 1 1 d . . .
C3A C 0.4276(9) 0.5739(9) 0.9900(6) 0.058(3) Uani 1 1 d . . .
C4A C 0.4764(8) 0.6394(9) 0.9737(6) 0.054(3) Uani 1 1 d . . .
C5A C 0.5371(8) 0.6191(8) 1.0246(6) 0.046(3) Uani 1 1 d . . .
C6A C 0.5480(8) 0.5431(10) 1.0856(7) 0.058(3) Uani 1 1 d . . .
C7A C 0.4633(8) 0.7299(9) 0.9050(7) 0.063(4) Uani 1 1 d . . .
H7A1 H 0.5050 0.7660 0.9025 0.094 Uiso 1 1 calc R . .
H7A2 H 0.4017 0.7634 0.9097 0.094 Uiso 1 1 calc R . .
H7A3 H 0.4750 0.7168 0.8600 0.094 Uiso 1 1 calc R . .
C8A C 0.3788(9) 0.4209(9) 1.0649(7) 0.058(3) Uani 1 1 d . . .
H8A H 0.3628 0.4309 1.0160 0.069 Uiso 1 1 calc R . .
C9A C 0.4331(12) 0.3237(12) 1.0949(9) 0.099(6) Uani 1 1 d . . .
H9A1 H 0.4463 0.3103 1.1449 0.118 Uiso 1 1 calc R . .
H9A2 H 0.4908 0.3193 1.0630 0.118 Uiso 1 1 calc R . .
C10A C 0.3837(12) 0.2518(11) 1.0983(11) 0.117(7) Uani 1 1 d D . .
H10A H 0.3801 0.2558 1.0483 0.140 Uiso 1 1 calc R . .
H10B H 0.3224 0.2593 1.1246 0.140 Uiso 1 1 calc R . .
C11A C 0.4463(18) 0.1564(16) 1.1438(15) 0.187(10) Uiso 1 1 d D . .
H11A H 0.4203 0.1066 1.1487 0.281 Uiso 1 1 calc R . .
H11B H 0.4493 0.1544 1.1929 0.281 Uiso 1 1 calc R . .
H11C H 0.5067 0.1511 1.1171 0.281 Uiso 1 1 calc R . .
C12A C 0.2131(8) 0.6733(9) 0.8712(7) 0.059(3) Uani 1 1 d . . .
C13A C 0.2497(13) 0.7427(15) 0.8122(12) 0.121(7) Uani 1 1 d . . .
H13A H 0.3004 0.7579 0.8196 0.145 Uiso 1 1 calc R . .
C14A C 0.2186(14) 0.7881(15) 0.7475(10) 0.133(8) Uani 1 1 d . . .
H14A H 0.2432 0.8366 0.7109 0.160 Uiso 1 1 calc R . .
C15A C 0.1450(13) 0.7594(15) 0.7360(9) 0.119(7) Uani 1 1 d . . .
H15A H 0.1190 0.7906 0.6913 0.142 Uiso 1 1 calc R . .
C16A C 0.1123(11) 0.6869(11) 0.7896(9) 0.103(6) Uani 1 1 d . . .
H16A H 0.0677 0.6649 0.7805 0.124 Uiso 1 1 calc R . .
C17A C 0.1447(9) 0.6480(10) 0.8552(8) 0.072(4) Uani 1 1 d . . .
H17A H 0.1193 0.6005 0.8926 0.087 Uiso 1 1 calc R . .
C1B C 0.2782(10) 0.4025(10) 1.1944(8) 0.070(4) Uani 1 1 d . . .
H1B H 0.3290 0.3670 1.2190 0.084 Uiso 1 1 calc R . .
C2B C 0.2008(9) 0.4156(9) 1.2371(7) 0.058(3) Uani 1 1 d . . .
C3B C 0.1270(9) 0.4710(10) 1.2004(7) 0.066(4) Uani 1 1 d . . .
C4B C 0.1267(9) 0.5156(10) 1.1188(7) 0.070(4) Uani 1 1 d . . .
C5B C 0.2106(8) 0.4938(9) 1.0795(7) 0.058(3) Uani 1 1 d . . .
C6B C 0.2922(8) 0.4381(8) 1.1125(7) 0.052(3) Uani 1 1 d . . .
C7B C 0.0457(8) 0.5741(11) 1.0815(8) 0.076(4) Uani 1 1 d . . .
H7B1 H -0.0055 0.5788 1.1188 0.114 Uiso 1 1 calc R . .
H7B2 H 0.0321 0.5476 1.0504 0.114 Uiso 1 1 calc R . .
H7B3 H 0.0577 0.6340 1.0510 0.114 Uiso 1 1 calc R . .
C8B C 0.1893(9) 0.3845(10) 1.3193(7) 0.070(4) Uani 1 1 d . . .
H8B H 0.1245 0.3826 1.3361 0.084 Uiso 1 1 calc R . .
C9B C 0.2443(10) 0.2829(9) 1.3523(9) 0.078(4) Uani 1 1 d . . .
H9B1 H 0.3073 0.2798 1.3293 0.093 Uiso 1 1 calc R . .
H9B2 H 0.2438 0.2648 1.4060 0.093 Uiso 1 1 calc R . .
C10B C 0.2048(11) 0.2195(10) 1.3385(8) 0.085(4) Uani 1 1 d . . .
H10C H 0.2074 0.2379 1.2846 0.102 Uiso 1 1 calc R . .
H10D H 0.1408 0.2268 1.3589 0.102 Uiso 1 1 calc R . .
C11B C 0.248(2) 0.1194(19) 1.3700(17) 0.197(11) Uiso 1 1 d . . .
H11D H 0.2177 0.0854 1.3554 0.296 Uiso 1 1 calc R . .
H11E H 0.2414 0.0983 1.4238 0.296 Uiso 1 1 calc R . .
H11F H 0.3113 0.1104 1.3508 0.296 Uiso 1 1 calc R . .
C12B C -0.0929(9) 0.5926(11) 1.2914(7) 0.074(4) Uani 1 1 d D . .
C13B C -0.153(3) 0.684(3) 1.2573(16) 0.216(13) Uiso 1 1 d D . .
H13B H -0.1271 0.7339 1.2269 0.259 Uiso 1 1 calc R . .
C14B C -0.248(2) 0.695(2) 1.2704(16) 0.194(12) Uiso 1 1 d D . .
H14B H -0.2898 0.7497 1.2528 0.233 Uiso 1 1 calc R . .
C15B C -0.2747(17) 0.5985(17) 1.3197(13) 0.135(7) Uiso 1 1 d D . .
H15B H -0.3365 0.6026 1.3201 0.162 Uiso 1 1 calc R . .
C16B C -0.2424(14) 0.5261(15) 1.3548(11) 0.117(6) Uiso 1 1 d D . .
H16B H -0.2716 0.4785 1.3866 0.140 Uiso 1 1 calc R . .
C17B C -0.1400(13) 0.5244(13) 1.3381(10) 0.103(5) Uiso 1 1 d D . .
H17B H -0.1034 0.4687 1.3634 0.124 Uiso 1 1 calc R . .
C1C C 0.3066(8) 0.4414(10) 1.3617(7) 0.069(4) Uani 1 1 d . . .
H1C H 0.3534 0.3958 1.3524 0.083 Uiso 1 1 calc R . .
C2C C 0.3265(9) 0.4962(11) 1.3848(6) 0.063(4) Uani 1 1 d . . .
C3C C 0.2593(8) 0.5660(10) 1.3989(7) 0.062(3) Uani 1 1 d . . .
C4C C 0.1685(8) 0.5801(10) 1.3868(6) 0.061(3) Uani 1 1 d . . .
C5C C 0.1502(8) 0.5198(11) 1.3630(7) 0.070(4) Uani 1 1 d . . .
C6C C 0.2113(9) 0.4464(10) 1.3485(7) 0.067(4) Uani 1 1 d . . .
C7C C 0.0907(10) 0.6566(13) 1.4005(9) 0.096(5) Uani 1 1 d . . .
H7C1 H 0.0347 0.6524 1.3889 0.143 Uiso 1 1 calc R . .
H7C2 H 0.1051 0.7153 1.3689 0.143 Uiso 1 1 calc R . .
H7C3 H 0.0838 0.6498 1.4522 0.143 Uiso 1 1 calc R . .
C8C C 0.4248(8) 0.4855(9) 1.3986(6) 0.061(3) Uani 1 1 d . . .
H8C H 0.4216 0.5124 1.4358 0.073 Uiso 1 1 calc R . .
C9C C 0.4786(9) 0.3872(9) 1.4279(7) 0.067(4) Uani 1 1 d . . .
H9C1 H 0.4444 0.3518 1.4730 0.080 Uiso 1 1 calc R . .
H9C2 H 0.4855 0.3604 1.3905 0.080 Uiso 1 1 calc R . .
C10C C 0.5690(9) 0.3814(11) 1.4448(7) 0.080(4) Uani 1 1 d . . .
H10E H 0.5641 0.4180 1.4745 0.096 Uiso 1 1 calc R . .
H10F H 0.6085 0.4048 1.3985 0.096 Uiso 1 1 calc R . .
C11C C 0.6115(11) 0.2758(11) 1.4909(11) 0.114(7) Uani 1 1 d . . .
H11G H 0.6716 0.2709 1.5012 0.170 Uiso 1 1 calc R . .
H11H H 0.6151 0.2398 1.4616 0.170 Uiso 1 1 calc R . .
H11I H 0.5732 0.2538 1.5374 0.170 Uiso 1 1 calc R . .
C12C C 0.3077(10) 0.7725(10) 1.4283(7) 0.104(5) Uiso 1 1 d G . .
C13C C 0.3219(9) 0.7304(8) 1.5036(8) 0.106(5) Uiso 1 1 d G . .
H13C H 0.3380 0.6669 1.5253 0.127 Uiso 1 1 calc R . .
C14C C 0.3119(11) 0.7832(11) 1.5464(6) 0.157(9) Uiso 1 1 d G . .
H14C H 0.3213 0.7551 1.5968 0.189 Uiso 1 1 calc R . .
C15C C 0.2877(11) 0.8781(11) 1.5139(10) 0.147(8) Uiso 1 1 d G . .
H15C H 0.2811 0.9135 1.5426 0.176 Uiso 1 1 calc R . .
C16C C 0.2736(12) 0.9202(8) 1.4386(10) 0.208 Uiso 1 1 d G . .
H16C H 0.2575 0.9837 1.4169 0.249 Uiso 1 1 calc R . .
C17C C 0.2836(12) 0.8674(11) 1.3958(7) 0.206 Uiso 1 1 d G . .
H17C H 0.2742 0.8956 1.3455 0.247 Uiso 1 1 calc R . .
C1D C 0.5206(8) 0.5088(9) 1.2682(7) 0.055(3) Uani 1 1 d . . .
H1D H 0.5237 0.4479 1.2763 0.066 Uiso 1 1 calc R . .
C2D C 0.5621(8) 0.5653(10) 1.2006(7) 0.057(3) Uani 1 1 d . . .
C3D C 0.5547(8) 0.6553(9) 1.1912(7) 0.055(3) Uani 1 1 d . . .
C4D C 0.5110(8) 0.6947(8) 1.2426(7) 0.052(3) Uani 1 1 d . . .
C5D C 0.4721(8) 0.6373(10) 1.3078(7) 0.061(3) Uani 1 1 d . . .
C6D C 0.4748(8) 0.5435(9) 1.3232(6) 0.052(3) Uani 1 1 d . . .
C7D C 0.5124(9) 0.7931(9) 1.2287(8) 0.069(4) Uani 1 1 d . . .
H7D1 H 0.5451 0.8199 1.1802 0.104 Uiso 1 1 calc R . .
H7D2 H 0.5421 0.7939 1.2668 0.104 Uiso 1 1 calc R . .
H7D3 H 0.4509 0.8276 1.2305 0.104 Uiso 1 1 calc R . .
C8D C 0.6157(8) 0.5269(8) 1.1404(7) 0.052(3) Uani 1 1 d . . .
H8D H 0.6611 0.5647 1.1117 0.062 Uiso 1 1 calc R . .
C9D C 0.6688(8) 0.4259(8) 1.1707(7) 0.054(3) Uani 1 1 d . . .
H9D1 H 0.6960 0.4064 1.1288 0.065 Uiso 1 1 calc R . .
H9D2 H 0.6268 0.3865 1.2027 0.065 Uiso 1 1 calc R . .
C10D C 0.7466(11) 0.4161(11) 1.2171(9) 0.091(5) Uani 1 1 d . . .
H10G H 0.7183 0.4294 1.2618 0.109 Uiso 1 1 calc R . .
H10H H 0.7804 0.3533 1.2332 0.109 Uiso 1 1 calc R . .
C11D C 0.8128(8) 0.4794(11) 1.1725(8) 0.078(4) Uani 1 1 d . . .
H11J H 0.8585 0.4701 1.2031 0.116 Uiso 1 1 calc R . .
H11K H 0.7802 0.5419 1.1578 0.116 Uiso 1 1 calc R . .
H11L H 0.8417 0.4662 1.1285 0.116 Uiso 1 1 calc R . .
C12D C 0.6285(7) 0.8404(7) 0.9938(7) 0.054(3) Uani 1 1 d . . .
C13D C 0.7001(10) 0.8520(9) 1.0175(7) 0.077(4) Uani 1 1 d . . .
H13D H 0.7107 0.8185 1.0672 0.092 Uiso 1 1 calc R . .
C14D C 0.7565(11) 0.9094(10) 0.9731(9) 0.086(5) Uani 1 1 d . . .
H14D H 0.8068 0.9113 0.9915 0.103 Uiso 1 1 calc R . .
C15D C 0.7407(11) 0.9604(11) 0.9065(14) 0.114(7) Uani 1 1 d . . .
H15D H 0.7779 1.0022 0.8779 0.137 Uiso 1 1 calc R . .
C16D C 0.6672(12) 0.9567(9) 0.8728(8) 0.090(5) Uani 1 1 d . . .
H16D H 0.6552 0.9940 0.8239 0.108 Uiso 1 1 calc R . .
C17D C 0.6151(10) 0.8901(9) 0.9221(8) 0.081(4) Uani 1 1 d . . .
H17D H 0.5694 0.8807 0.9033 0.098 Uiso 1 1 calc R . .
N1X N 0.2253(7) 0.7191(6) 1.1353(5) 0.059(2) Uani 1 1 d . . .
H1X1 H 0.1762 0.7118 1.1703 0.071 Uiso 1 1 calc R . .
H1X2 H 0.2126 0.7137 1.0948 0.071 Uiso 1 1 calc R . .
O1X O 0.1368(6) 0.8165(7) 1.2221(5) 0.086(3) Uani 1 1 d . . .
H1X H 0.1822 0.7999 1.2439 0.129 Uiso 1 1 calc R . .
Cl1X Cl 0.4979(3) 0.2693(3) 1.2901(2) 0.0887(12) Uani 1 1 d . . .
C1X C 0.3032(10) 0.6473(10) 1.1651(8) 0.078(4) Uani 1 1 d . . .
H1X3 H 0.2893 0.5885 1.1776 0.117 Uiso 1 1 calc R . .
H1X4 H 0.3157 0.6515 1.2093 0.117 Uiso 1 1 calc R . .
H1X5 H 0.3557 0.6546 1.1278 0.117 Uiso 1 1 calc R . .
C2X C 0.2428(10) 0.8116(11) 1.1139(8) 0.083(4) Uani 1 1 d . . .
H2X H 0.2971 0.8058 1.1356 0.100 Uiso 1 1 calc R . .
C3X C 0.2609(10) 0.8608(9) 1.0252(7) 0.077(4) Uani 1 1 d . . .
H3X1 H 0.3125 0.8245 1.0057 0.116 Uiso 1 1 calc R . .
H3X2 H 0.2732 0.9201 1.0132 0.116 Uiso 1 1 calc R . .
H3X3 H 0.2080 0.8675 1.0031 0.116 Uiso 1 1 calc R . .
C4X C 0.1570(9) 0.8741(10) 1.1466(7) 0.074(4) Uani 1 1 d . . .
H4X H 0.1051 0.8846 1.1202 0.089 Uiso 1 1 calc R . .
C5X C 0.1739(8) 0.9618(9) 1.1330(7) 0.060(3) Uani 1 1 d . . .
C6X C 0.2284(10) 0.9769(12) 1.1752(9) 0.096(5) Uani 1 1 d . . .
H6X H 0.2573 0.9260 1.2123 0.116 Uiso 1 1 calc R . .
C7X C 0.2416(12) 1.0621(14) 1.1651(13) 0.111(6) Uani 1 1 d . . .
H7X H 0.2747 1.0705 1.1954 0.133 Uiso 1 1 calc R . .
C8X C 0.1993(13) 1.1372(15) 1.1029(13) 0.116(6) Uani 1 1 d . . .
H8X H 0.2072 1.1962 1.0909 0.140 Uiso 1 1 calc R . .
C9X C 0.1487(12) 1.1224(14) 1.0621(10) 0.110(6) Uani 1 1 d . . .
H9X H 0.1240 1.1712 1.0214 0.132 Uiso 1 1 calc R . .
C10X C 0.1333(12) 1.0384(11) 1.0794(9) 0.091(4) Uani 1 1 d . . .
H10X H 0.0928 1.0324 1.0533 0.109 Uiso 1 1 calc R . .
C1E C -0.0883(8) 0.5775(8) 0.7701(7) 0.054(3) Uani 1 1 d . . .
H1E H -0.1388 0.6180 0.7475 0.065 Uiso 1 1 calc R . .
C2E C -0.0945(8) 0.5353(9) 0.8457(8) 0.061(3) Uani 1 1 d . . .
C3E C -0.0234(8) 0.4745(9) 0.8790(7) 0.057(3) Uani 1 1 d . . .
C4E C 0.0629(8) 0.4555(9) 0.8372(8) 0.057(3) Uani 1 1 d . . .
C5E C 0.0677(8) 0.4990(9) 0.7617(8) 0.065(4) Uani 1 1 d . . .
C6E C -0.0031(8) 0.5597(8) 0.7243(7) 0.058(3) Uani 1 1 d . . .
C7E C 0.1469(9) 0.3867(10) 0.8779(8) 0.076(4) Uani 1 1 d . . .
H7E1 H 0.1289 0.3628 0.9312 0.114 Uiso 1 1 calc R . .
H7E2 H 0.1957 0.4183 0.8675 0.114 Uiso 1 1 calc R . .
H7E3 H 0.1673 0.3372 0.8599 0.114 Uiso 1 1 calc R . .
C8E C -0.1881(8) 0.5540(8) 0.8959(7) 0.059(3) Uani 1 1 d . . .
H8E H -0.1729 0.5384 0.9464 0.070 Uiso 1 1 calc R . .
C9E C -0.2372(9) 0.6569(9) 0.8685(11) 0.088(5) Uani 1 1 d . . .
H9E1 H -0.2549 0.6744 0.8191 0.106 Uiso 1 1 calc R . .
H9E2 H -0.2925 0.6642 0.9024 0.106 Uiso 1 1 calc R . .
C10E C -0.1784(13) 0.7214(11) 0.8642(17) 0.153(11) Uani 1 1 d . . .
H10I H -0.2155 0.7827 0.8530 0.184 Uiso 1 1 calc R . .
H10J H -0.1293 0.7233 0.8234 0.184 Uiso 1 1 calc R . .
C11E C -0.1353(12) 0.6908(11) 0.9410(12) 0.116(6) Uani 1 1 d . . .
H11M H -0.0993 0.7335 0.9355 0.174 Uiso 1 1 calc R . .
H11N H -0.0973 0.6307 0.9518 0.174 Uiso 1 1 calc R . .
H11O H -0.1836 0.6899 0.9816 0.174 Uiso 1 1 calc R . .
C12E C -0.0343(9) 0.2988(10) 1.0887(7) 0.065(4) Uani 1 1 d . . .
C13E C 0.0206(11) 0.3348(11) 1.1101(10) 0.099(6) Uani 1 1 d . . .
H13E H 0.0385 0.3891 1.0775 0.118 Uiso 1 1 calc R . .
C14E C 0.0497(19) 0.2903(18) 1.1808(17) 0.152(11) Uani 1 1 d . . .
H14E H 0.0838 0.3196 1.1943 0.182 Uiso 1 1 calc R . .
C15E C 0.0332(17) 0.207(2) 1.2333(15) 0.141(10) Uani 1 1 d . . .
H15E H 0.0603 0.1776 1.2774 0.170 Uiso 1 1 calc R . .
C16E C -0.022(2) 0.174(2) 1.2170(11) 0.193(14) Uani 1 1 d . . .
H16E H -0.0419 0.1221 1.2524 0.231 Uiso 1 1 calc R . .
C17E C -0.0572(14) 0.222(2) 1.1339(10) 0.155(11) Uani 1 1 d . . .
H17E H -0.0927 0.1950 1.1196 0.186 Uiso 1 1 calc R . .
C1F C -0.3079(8) 0.5091(9) 0.8518(7) 0.056(3) Uani 1 1 d . . .
H1F H -0.3139 0.5655 0.8121 0.067 Uiso 1 1 calc R . .
C2F C -0.3599(7) 0.4472(8) 0.8602(6) 0.046(3) Uani 1 1 d . . .
C3F C -0.3503(7) 0.3608(9) 0.9262(7) 0.049(3) Uani 1 1 d . . .
C4F C -0.2922(8) 0.3396(8) 0.9773(7) 0.053(3) Uani 1 1 d . . .
C5F C -0.2389(8) 0.4061(10) 0.9645(7) 0.059(3) Uani 1 1 d . . .
C6F C -0.2462(8) 0.4864(10) 0.9032(8) 0.061(4) Uani 1 1 d . . .
C7F C -0.2902(10) 0.2559(9) 1.0428(7) 0.073(4) Uani 1 1 d . . .
H7F1 H -0.2451 0.2504 1.0725 0.109 Uiso 1 1 calc R . .
H7F2 H -0.2749 0.2045 1.0272 0.109 Uiso 1 1 calc R . .
H7F3 H -0.3491 0.2570 1.0722 0.109 Uiso 1 1 calc R . .
C8F C -0.4245(8) 0.4641(9) 0.8040(7) 0.052(3) Uani 1 1 d . . .
H8F H -0.4705 0.4266 0.8310 0.062 Uiso 1 1 calc R . .
C9F C -0.4746(9) 0.5634(10) 0.7754(8) 0.069(4) Uani 1 1 d . . .
H9F1 H -0.4315 0.6018 0.7443 0.083 Uiso 1 1 calc R . .
H9F2 H -0.5010 0.5820 0.8178 0.083 Uiso 1 1 calc R . .
C10F C -0.5499(8) 0.5776(10) 0.7300(8) 0.066(4) Uani 1 1 d . . .
H10K H -0.5791 0.6419 0.7143 0.079 Uiso 1 1 calc R . .
H10L H -0.5206 0.5663 0.6847 0.079 Uiso 1 1 calc R . .
C11F C -0.6213(11) 0.5258(10) 0.7621(11) 0.097(5) Uani 1 1 d . . .
H11P H -0.6623 0.5430 0.7256 0.146 Uiso 1 1 calc R . .
H11Q H -0.6543 0.5383 0.8055 0.146 Uiso 1 1 calc R . .
H11R H -0.5948 0.4616 0.7766 0.146 Uiso 1 1 calc R . .
C12F C -0.4645(9) 0.1632(8) 0.9428(7) 0.074(4) Uiso 1 1 d G . .
C13F C -0.5433(11) 0.1884(10) 0.9087(8) 0.243(15) Uiso 1 1 d G . .
H13F H -0.5532 0.2426 0.8671 0.291 Uiso 1 1 calc R . .
C14F C -0.6074(10) 0.1328(13) 0.9369(11) 0.37(3) Uiso 1 1 d G . .
H14F H -0.6602 0.1497 0.9141 0.444 Uiso 1 1 calc R . .
C15F C -0.5927(10) 0.0519(11) 0.9991(10) 0.137(7) Uiso 1 1 d G . .
H15F H -0.6356 0.0147 1.0179 0.164 Uiso 1 1 calc R . .
C16F C -0.5138(12) 0.0267(8) 1.0331(7) 0.145(8) Uiso 1 1 d G . .
H16F H -0.5039 -0.0275 1.0748 0.174 Uiso 1 1 calc R . .
C17F C -0.4497(9) 0.0823(10) 1.0050(8) 0.173(9) Uiso 1 1 d G . .
H17F H -0.3969 0.0654 1.0278 0.207 Uiso 1 1 calc R . .
C1G C -0.3236(8) 0.4842(9) 0.6796(7) 0.063(4) Uani 1 1 d . . .
H1G H -0.3256 0.5447 0.6721 0.076 Uiso 1 1 calc R . .
C2G C -0.2719(8) 0.4470(12) 0.6242(7) 0.068(4) Uani 1 1 d . . .
C3G C -0.2686(8) 0.3587(10) 0.6370(6) 0.052(3) Uani 1 1 d . . .
C4G C -0.3101(8) 0.3025(10) 0.6997(7) 0.061(3) Uani 1 1 d . . .
C5G C -0.3640(7) 0.3412(9) 0.7522(6) 0.047(3) Uani 1 1 d . . .
C6G C -0.3712(7) 0.4296(8) 0.7451(6) 0.045(3) Uani 1 1 d . . .
C7G C -0.2975(8) 0.1998(9) 0.7124(8) 0.066(4) Uani 1 1 d . . .
H7G1 H -0.3310 0.1695 0.7594 0.098 Uiso 1 1 calc R . .
H7G2 H -0.2338 0.1715 0.7132 0.098 Uiso 1 1 calc R . .
H7G3 H -0.3198 0.1950 0.6723 0.098 Uiso 1 1 calc R . .
C8G C -0.2284(8) 0.5124(11) 0.5523(7) 0.074(4) Uani 1 1 d . . .
H8G H -0.2256 0.4875 0.5139 0.089 Uiso 1 1 calc R . .
C9G C -0.2747(9) 0.6103(11) 0.5196(8) 0.090(5) Uani 1 1 d . . .
H9G1 H -0.2396 0.6403 0.4725 0.108 Uiso 1 1 calc R . .
H9G2 H -0.2761 0.6403 0.5536 0.108 Uiso 1 1 calc R . .
C10G C -0.3750(9) 0.6222(11) 0.5048(8) 0.080(4) Uani 1 1 d . . .
H10M H -0.3743 0.5894 0.4730 0.096 Uiso 1 1 calc R . .
H10N H -0.4114 0.5957 0.5522 0.096 Uiso 1 1 calc R . .
C11G C -0.4146(13) 0.7137(18) 0.4705(11) 0.141(9) Uani 1 1 d . . .
H11S H -0.4733 0.7183 0.4576 0.211 Uiso 1 1 calc R . .
H11T H -0.3761 0.7414 0.4257 0.211 Uiso 1 1 calc R . .
H11U H -0.4220 0.7448 0.5044 0.211 Uiso 1 1 calc R . .
C12G C -0.1018(8) 0.2248(10) 0.5126(6) 0.098(6) Uani 1 1 d G . .
C13G C -0.0424(10) 0.1399(11) 0.5328(8) 0.211(12) Uiso 1 1 d G . .
H13G H -0.0135 0.1183 0.5757 0.253 Uiso 1 1 calc R . .
C14G C -0.0263(14) 0.0873(10) 0.4890(13) 0.300 Uiso 1 1 d G . .
H14G H 0.0134 0.0305 0.5025 0.360 Uiso 1 1 calc R . .
C15G C -0.0696(15) 0.1195(13) 0.4249(12) 0.276(19) Uiso 1 1 d G . .
H15G H -0.0589 0.0844 0.3955 0.331 Uiso 1 1 calc R . .
C16G C -0.1290(12) 0.2044(13) 0.4046(7) 0.132(7) Uiso 1 1 d G . .
H16G H -0.1580 0.2260 0.3617 0.158 Uiso 1 1 calc R . .
C17G C -0.1451(9) 0.2570(10) 0.4485(7) 0.150(8) Uiso 1 1 d G . .
H17G H -0.1848 0.3138 0.4349 0.180 Uiso 1 1 calc R . .
C1H C -0.1069(8) 0.5587(11) 0.5919(7) 0.069(4) Uani 1 1 d . . .
H1H H -0.1537 0.6010 0.6057 0.083 Uiso 1 1 calc R . .
C2H C -0.0175(9) 0.5521(11) 0.6037(7) 0.080(5) Uani 1 1 d . . .
C3H C 0.0497(9) 0.4845(12) 0.5866(7) 0.075(5) Uani 1 1 d . . .
C4H C 0.0375(9) 0.4248(13) 0.5549(7) 0.087(5) Uani 1 1 d . . .
C5H C -0.0572(9) 0.4381(13) 0.5469(7) 0.083(5) Uani 1 1 d . . .
C6H C -0.1294(9) 0.5035(11) 0.5598(8) 0.075(4) Uani 1 1 d . . .
C7H C 0.1052(8) 0.3541(12) 0.5381(7) 0.091(5) Uani 1 1 d . . .
H7H1 H 0.0779 0.3236 0.5180 0.137 Uiso 1 1 calc R . .
H7H2 H 0.1303 0.3107 0.5832 0.137 Uiso 1 1 calc R . .
H7H3 H 0.1530 0.3803 0.5018 0.137 Uiso 1 1 calc R . .
C8H C 0.0038(9) 0.6151(8) 0.6371(9) 0.086(5) Uani 1 1 d D . .
H8H H 0.0687 0.6164 0.6208 0.103 Uiso 1 1 calc R . .
C9H C -0.0443(10) 0.7091(9) 0.6034(13) 0.153(10) Uani 1 1 d D . .
H9H1 H -0.0940 0.7067 0.5813 0.183 Uiso 1 1 calc R . .
H9H2 H -0.0723 0.7297 0.6445 0.183 Uiso 1 1 calc R . .
C10H C -0.0010(14) 0.7817(16) 0.5472(16) 0.246 Uiso 1 1 d D . .
H10O H 0.0388 0.7587 0.5103 0.295 Uiso 1 1 calc R . .
H10P H 0.0367 0.7985 0.5713 0.295 Uiso 1 1 calc R . .
C11H C -0.070(3) 0.8683(13) 0.5062(18) 0.274 Uiso 1 1 d D . .
H11V H -0.0370 0.9114 0.4670 0.410 Uiso 1 1 calc R . .
H11W H -0.1049 0.8954 0.5414 0.410 Uiso 1 1 calc R . .
H11$ H -0.1098 0.8517 0.4848 0.410 Uiso 1 1 calc R . .
C12H C 0.2987(8) 0.4002(11) 0.6530(7) 0.083(5) Uani 1 1 d . . .
C13H C 0.3498(8) 0.3246(12) 0.6904(10) 0.112(6) Uani 1 1 d . . .
H13H H 0.3254 0.2739 0.7226 0.134 Uiso 1 1 calc R . .
C14H C 0.4480(10) 0.3223(14) 0.6798(12) 0.128(8) Uani 1 1 d . . .
H14H H 0.4849 0.2749 0.7136 0.154 Uiso 1 1 calc R . .
C15H C 0.4820(10) 0.3801(19) 0.6285(9) 0.134(9) Uani 1 1 d . . .
H15H H 0.5443 0.3677 0.6127 0.161 Uiso 1 1 calc R . .
C16H C 0.4260(8) 0.4708(14) 0.5901(8) 0.102(6) Uani 1 1 d . . .
H16H H 0.4536 0.5193 0.5578 0.122 Uiso 1 1 calc R . .
C17H C 0.3319(10) 0.4824(14) 0.6031(8) 0.096(6) Uani 1 1 d . . .
H17H H 0.2932 0.5382 0.5817 0.115 Uiso 1 1 calc R . .
N1Y N -0.0091(7) 0.2464(8) 0.7618(6) 0.072(3) Uani 1 1 d . . .
H1Y1 H -0.0314 0.2360 0.7278 0.087 Uiso 1 1 calc R . .
H1Y2 H 0.0428 0.2668 0.7389 0.087 Uiso 1 1 calc R . .
O1Y O -0.1256(5) 0.1294(6) 0.8233(4) 0.071(2) Uani 1 1 d . . .
H1Y H -0.1724 0.1681 0.8246 0.106 Uiso 1 1 calc R . .
Cl1Y Cl -0.3046(3) 0.7230(3) 0.6677(3) 0.1126(16) Uani 1 1 d . . .
C1Y C -0.0761(9) 0.3222(9) 0.7803(8) 0.070(4) Uani 1 1 d . . .
H1Y3 H -0.0857 0.3753 0.7351 0.105 Uiso 1 1 calc R . .
H1Y4 H -0.0526 0.3370 0.8145 0.105 Uiso 1 1 calc R . .
H1Y5 H -0.1330 0.3031 0.8032 0.105 Uiso 1 1 calc R . .
C2Y C 0.0156(8) 0.1574(9) 0.8231(6) 0.058(3) Uani 1 1 d . . .
H2Y H 0.0446 0.1122 0.7999 0.070 Uiso 1 1 calc R . .
C3Y C 0.0866(8) 0.1614(9) 0.8657(7) 0.066(3) Uani 1 1 d . . .
H3Y1 H 0.1379 0.1818 0.8308 0.099 Uiso 1 1 calc R . .
H3Y2 H 0.1066 0.1015 0.9019 0.099 Uiso 1 1 calc R . .
H3Y3 H 0.0596 0.2033 0.8911 0.099 Uiso 1 1 calc R . .
C4Y C -0.0642(8) 0.1274(10) 0.8720(8) 0.074(4) Uani 1 1 d . . .
H4Y H -0.0941 0.1707 0.8971 0.089 Uiso 1 1 calc R . .
C5Y C -0.0441(8) 0.0283(10) 0.9327(8) 0.067(3) Uani 1 1 d . . .
C6Y C -0.0728(10) 0.0147(11) 1.0064(8) 0.081(4) Uani 1 1 d . . .
H6Y H -0.1017 0.0637 1.0214 0.097 Uiso 1 1 calc R . .
C7Y C -0.0583(13) -0.0715(16) 1.0569(11) 0.113(6) Uani 1 1 d . . .
H7Y H -0.0836 -0.0789 1.1061 0.135 Uiso 1 1 calc R . .
C8Y C -0.0093(14) -0.1530(16) 1.0448(11) 0.108(6) Uani 1 1 d . . .
H8Y H 0.0014 -0.2103 1.0830 0.129 Uiso 1 1 calc R . .
C9Y C 0.0194(11) -0.1375(11) 0.9723(14) 0.116(7) Uani 1 1 d . . .
H9Y H 0.0522 -0.1861 0.9581 0.139 Uiso 1 1 calc R . .
C10Y C -0.0001(11) -0.0425(11) 0.9129(10) 0.094(5) Uani 1 1 d . . .
H10Y H 0.0187 -0.0336 0.8625 0.113 Uiso 1 1 calc R . .
O1W O 0.6966(17) 0.1508(17) 1.2482(14) 0.246(9) Uiso 1 1 d . . .
O2W O 0.4585(19) 0.8596(19) 0.6496(15) 0.269(11) Uiso 1 1 d . . .
O3W O 0.193(2) 0.0249(19) 0.6290(16) 0.281(12) Uiso 1 1 d . . .
O4W O 0.4726(18) 0.1177(17) 0.4449(14) 0.252(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O3A 1.472(9) . ?
P1A O1A 1.583(8) . ?
P1A O2A 1.588(8) . ?
P1A C12A 1.761(13) . ?
P1B O3B 1.462(9) . ?
P1B O1B 1.590(10) . ?
P1B O2B 1.604(9) . ?
P1B C12B 1.701(13) . ?
P1C O3C 1.455(9) . ?
P1C O2C 1.549(9) . ?
P1C O1C 1.622(11) . ?
P1C C12C 1.715(12) . ?
P1D O3D 1.465(9) . ?
P1D O1D 1.568(8) . ?
P1D O2D 1.617(9) . ?
P1D C12D 1.752(11) . ?
P1E O3E 1.444(8) . ?
P1E O1E 1.564(9) . ?
P1E O2E 1.606(9) . ?
P1E C12E 1.763(13) . ?
P1F O3F 1.411(9) . ?
P1F O1F 1.578(9) . ?
P1F O2F 1.615(8) . ?
P1F C12F 1.772(11) . ?
P1G O3G 1.462(9) . ?
P1G O2G 1.529(12) . ?
P1G O1G 1.610(9) . ?
P1G C12G 1.813(12) . ?
P1H O3H 1.494(9) . ?
P1H O1H 1.585(9) . ?
P1H O2H 1.583(10) . ?
P1H C12H 1.794(12) . ?
O1A C3A 1.459(13) . ?
O2A C5B 1.428(14) . ?
O1B C3B 1.431(15) . ?
O2B C5C 1.466(15) . ?
O1C C3C 1.367(16) . ?
O2C C5D 1.489(15) . ?
O1D C3D 1.464(14) . ?
O2D C5A 1.423(12) . ?
O1E C3E 1.420(15) . ?
O2E C5F 1.395(13) . ?
O1F C3F 1.402(13) . ?
O2F C5G 1.382(13) . ?
O1G C3G 1.369(14) . ?
O2G C5H 1.45(2) . ?
O1H C3H 1.419(15) . ?
O2H C5E 1.418(16) . ?
C1A C2A 1.376(15) . ?
C1A C6A 1.429(15) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.415(17) . ?
C2A C8A 1.485(16) . ?
C3A C4A 1.362(16) . ?
C4A C5A 1.392(15) . ?
C4A C7A 1.542(17) . ?
C5A C6A 1.330(16) . ?
C6A C8D 1.551(16) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A C6B 1.478(17) . ?
C8A C9A 1.51(2) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.532(19) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.605(5) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C17A 1.360(17) . ?
C12A C13A 1.39(2) . ?
C13A C14A 1.30(2) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.42(2) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.36(2) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.322(18) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C1B C2B 1.315(18) . ?
C1B C6B 1.458(17) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.372(18) . ?
C2B C8B 1.466(17) . ?
C3B C4B 1.464(17) . ?
C4B C5B 1.386(18) . ?
C4B C7B 1.474(18) . ?
C5B C6B 1.437(17) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B C6C 1.483(19) . ?
C8B C9B 1.576(19) . ?
C8B H8B 0.9800 . ?
C9B C10B 1.465(18) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.50(3) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C17B 1.38(2) . ?
C12B C13B 1.49(4) . ?
C13B C14B 1.40(4) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.58(3) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.13(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.53(3) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C1C C2C 1.279(19) . ?
C1C C6C 1.512(17) . ?
C1C H1C 0.9300 . ?
C2C C3C 1.391(19) . ?
C2C C8C 1.538(18) . ?
C3C C4C 1.403(17) . ?
C4C C5C 1.358(19) . ?
C4C C7C 1.54(2) . ?
C5C C6C 1.40(2) . ?
C7C H7C1 0.9600 . ?
C7C H7C2 0.9600 . ?
C7C H7C3 0.9600 . ?
C8C C9C 1.524(18) . ?
C8C C6D 1.561(16) . ?
C8C H8C 0.9800 . ?
C9C C10C 1.463(18) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.61(2) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C C13C 1.3900 . ?
C12C C17C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9300 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9300 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9300 . ?
C16C C17C 1.3900 . ?
C16C H16C 0.9300 . ?
C17C H17C 0.9300 . ?
C1D C6D 1.390(16) . ?
C1D C2D 1.405(17) . ?
C1D H1D 0.9300 . ?
C2D C3D 1.379(17) . ?
C2D C8D 1.537(17) . ?
C3D C4D 1.370(17) . ?
C4D C5D 1.366(17) . ?
C4D C7D 1.521(17) . ?
C5D C6D 1.425(18) . ?
C7D H7D1 0.9600 . ?
C7D H7D2 0.9600 . ?
C7D H7D3 0.9600 . ?
C8D C9D 1.557(16) . ?
C8D H8D 0.9800 . ?
C9D C10D 1.588(17) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D C11D 1.52(2) . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C12D C17D 1.337(16) . ?
C12D C13D 1.362(16) . ?
C13D C14D 1.353(17) . ?
C13D H13D 0.9300 . ?
C14D C15D 1.27(2) . ?
C14D H14D 0.9300 . ?
C15D C16D 1.45(2) . ?
C15D H15D 0.9300 . ?
C16D C17D 1.426(18) . ?
C16D H16D 0.9300 . ?
C17D H17D 0.9300 . ?
N1X C1X 1.458(16) . ?
N1X C2X 1.476(17) . ?
N1X H1X1 0.9000 . ?
N1X H1X2 0.9000 . ?
O1X C4X 1.414(15) . ?
O1X H1X 0.8200 . ?
C1X H1X3 0.9600 . ?
C1X H1X4 0.9600 . ?
C1X H1X5 0.9600 . ?
C2X C3X 1.588(18) . ?
C2X C4X 1.62(2) . ?
C2X H2X 0.9800 . ?
C3X H3X1 0.9600 . ?
C3X H3X2 0.9600 . ?
C3X H3X3 0.9600 . ?
C4X C5X 1.432(18) . ?
C4X H4X 0.9800 . ?
C5X C10X 1.361(19) . ?
C5X C6X 1.420(18) . ?
C6X C7X 1.39(2) . ?
C6X H6X 0.9300 . ?
C7X C8X 1.45(3) . ?
C7X H7X 0.9300 . ?
C8X C9X 1.35(2) . ?
C8X H8X 0.9300 . ?
C9X C10X 1.35(2) . ?
C9X H9X 0.9300 . ?
C10X H10X 0.9300 . ?
C1E C2E 1.351(17) . ?
C1E C6E 1.448(17) . ?
C1E H1E 0.9300 . ?
C2E C3E 1.340(17) . ?
C2E C8E 1.586(18) . ?
C3E C4E 1.425(17) . ?
C4E C5E 1.352(18) . ?
C4E C7E 1.579(17) . ?
C5E C6E 1.367(16) . ?
C6E C8H 1.571(19) . ?
C7E H7E1 0.9600 . ?
C7E H7E2 0.9600 . ?
C7E H7E3 0.9600 . ?
C8E C6F 1.541(16) . ?
C8E C9E 1.560(18) . ?
C8E H8E 0.9800 . ?
C9E C10E 1.53(2) . ?
C9E H9E1 0.9700 . ?
C9E H9E2 0.9700 . ?
C10E C11E 1.61(3) . ?
C10E H10I 0.9700 . ?
C10E H10J 0.9700 . ?
C11E H11M 0.9600 . ?
C11E H11N 0.9600 . ?
C11E H11O 0.9600 . ?
C12E C17E 1.30(3) . ?
C12E C13E 1.359(19) . ?
C13E C14E 1.39(3) . ?
C13E H13E 0.9300 . ?
C14E C15E 1.38(3) . ?
C14E H14E 0.9300 . ?
C15E C16E 1.27(4) . ?
C15E H15E 0.9300 . ?
C16E C17E 1.64(3) . ?
C16E H16E 0.9300 . ?
C17E H17E 0.9300 . ?
C1F C2F 1.386(16) . ?
C1F C6F 1.404(17) . ?
C1F H1F 0.9300 . ?
C2F C3F 1.474(17) . ?
C2F C8F 1.531(15) . ?
C3F C4F 1.362(16) . ?
C4F C5F 1.441(16) . ?
C4F C7F 1.444(16) . ?
C5F C6F 1.368(18) . ?
C7F H7F1 0.9600 . ?
C7F H7F2 0.9600 . ?
C7F H7F3 0.9600 . ?
C8F C6G 1.481(16) . ?
C8F C9F 1.518(18) . ?
C8F H8F 0.9800 . ?
C9F C10F 1.519(18) . ?
C9F H9F1 0.9700 . ?
C9F H9F2 0.9700 . ?
C10F C11F 1.440(18) . ?
C10F H10K 0.9700 . ?
C10F H10L 0.9700 . ?
C11F H11P 0.9600 . ?
C11F H11Q 0.9600 . ?
C11F H11R 0.9600 . ?
C12F C13F 1.3900 . ?
C12F C17F 1.3900 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9300 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9300 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9300 . ?
C16F C17F 1.3900 . ?
C16F H16F 0.9300 . ?
C17F H17F 0.9300 . ?
C1G C6G 1.411(16) . ?
C1G C2G 1.443(19) . ?
C1G H1G 0.9300 . ?
C2G C3G 1.348(19) . ?
C2G C8G 1.524(19) . ?
C3G C4G 1.349(17) . ?
C4G C5G 1.421(17) . ?
C4G C7G 1.554(19) . ?
C5G C6G 1.367(16) . ?
C7G H7G1 0.9600 . ?
C7G H7G2 0.9600 . ?
C7G H7G3 0.9600 . ?
C8G C9G 1.49(2) . ?
C8G C6H 1.517(18) . ?
C8G H8G 0.9800 . ?
C9G C10G 1.570(18) . ?
C9G H9G1 0.9700 . ?
C9G H9G2 0.9700 . ?
C10G C11G 1.39(3) . ?
C10G H10M 0.9700 . ?
C10G H10N 0.9700 . ?
C11G H11S 0.9600 . ?
C11G H11T 0.9600 . ?
C11G H11U 0.9600 . ?
C12G C13G 1.3900 . ?
C12G C17G 1.3900 . ?
C13G C14G 1.3900 . ?
C13G H13G 0.9300 . ?
C14G C15G 1.3900 . ?
C14G H14G 0.9300 . ?
C15G C16G 1.3900 . ?
C15G H15G 0.9300 . ?
C16G C17G 1.3900 . ?
C16G H16G 0.9300 . ?
C17G H17G 0.9300 . ?
C1H C2H 1.405(17) . ?
C1H C6H 1.43(2) . ?
C1H H1H 0.9300 . ?
C2H C3H 1.39(2) . ?
C2H C8H 1.55(2) . ?
C3H C4H 1.42(2) . ?
C4H C7H 1.43(2) . ?
C4H C5H 1.441(18) . ?
C5H C6H 1.37(2) . ?
C7H H7H1 0.9600 . ?
C7H H7H2 0.9600 . ?
C7H H7H3 0.9600 . ?
C8H C9H 1.454(5) . ?
C8H H8H 0.9800 . ?
C9H C10H 1.451(5) . ?
C9H H9H1 0.9700 . ?
C9H H9H2 0.9700 . ?
C10H C11H 1.545(5) . ?
C10H H10O 0.9700 . ?
C10H H10P 0.9700 . ?
C11H H11V 0.9600 . ?
C11H H11W 0.9600 . ?
C11H H11$ 0.9600 . ?
C12H C13H 1.290(19) . ?
C12H C17H 1.45(2) . ?
C13H C14H 1.47(2) . ?
C13H H13H 0.9300 . ?
C14H C15H 1.20(2) . ?
C14H H14H 0.9300 . ?
C15H C16H 1.48(3) . ?
C15H H15H 0.9300 . ?
C16H C17H 1.383(19) . ?
C16H H16H 0.9300 . ?
C17H H17H 0.9300 . ?
N1Y C2Y 1.476(15) . ?
N1Y C1Y 1.496(16) . ?
N1Y H1Y1 0.9000 . ?
N1Y H1Y2 0.9000 . ?
O1Y C4Y 1.466(14) . ?
O1Y H1Y 0.8200 . ?
C1Y H1Y3 0.9600 . ?
C1Y H1Y4 0.9600 . ?
C1Y H1Y5 0.9600 . ?
C2Y C4Y 1.444(17) . ?
C2Y C3Y 1.536(15) . ?
C2Y H2Y 0.9800 . ?
C3Y H3Y1 0.9600 . ?
C3Y H3Y2 0.9600 . ?
C3Y H3Y3 0.9600 . ?
C4Y C5Y 1.567(19) . ?
C4Y H4Y 0.9800 . ?
C5Y C10Y 1.331(19) . ?
C5Y C6Y 1.360(18) . ?
C6Y C7Y 1.34(2) . ?
C6Y H6Y 0.9300 . ?
C7Y C8Y 1.43(3) . ?
C7Y H7Y 0.9300 . ?
C8Y C9Y 1.33(2) . ?
C8Y H8Y 0.9300 . ?
C9Y C10Y 1.51(2) . ?
C9Y H9Y 0.9300 . ?
C10Y H10Y 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A P1A O1A 113.7(5) . . ?
O3A P1A O2A 114.5(5) . . ?
O1A P1A O2A 105.8(5) . . ?
O3A P1A C12A 114.8(6) . . ?
O1A P1A C12A 104.1(5) . . ?
O2A P1A C12A 102.6(5) . . ?
O3B P1B O1B 114.3(5) . . ?
O3B P1B O2B 113.8(5) . . ?
O1B P1B O2B 103.6(5) . . ?
O3B P1B C12B 120.7(7) . . ?
O1B P1B C12B 100.0(6) . . ?
O2B P1B C12B 102.0(6) . . ?
O3C P1C O2C 114.9(6) . . ?
O3C P1C O1C 113.4(5) . . ?
O2C P1C O1C 105.6(5) . . ?
O3C P1C C12C 117.2(7) . . ?
O2C P1C C12C 100.4(6) . . ?
O1C P1C C12C 103.7(6) . . ?
O3D P1D O1D 113.2(5) . . ?
O3D P1D O2D 114.6(4) . . ?
O1D P1D O2D 105.7(5) . . ?
O3D P1D C12D 116.7(5) . . ?
O1D P1D C12D 102.8(5) . . ?
O2D P1D C12D 102.5(5) . . ?
O3E P1E O1E 113.8(5) . . ?
O3E P1E O2E 113.1(5) . . ?
O1E P1E O2E 107.0(5) . . ?
O3E P1E C12E 117.3(6) . . ?
O1E P1E C12E 101.3(6) . . ?
O2E P1E C12E 103.0(5) . . ?
O3F P1F O1F 111.6(5) . . ?
O3F P1F O2F 115.1(5) . . ?
O1F P1F O2F 106.7(4) . . ?
O3F P1F C12F 119.6(6) . . ?
O1F P1F C12F 100.5(5) . . ?
O2F P1F C12F 101.7(5) . . ?
O3G P1G O2G 112.8(6) . . ?
O3G P1G O1G 113.3(5) . . ?
O2G P1G O1G 105.4(6) . . ?
O3G P1G C12G 116.3(6) . . ?
O2G P1G C12G 105.3(6) . . ?
O1G P1G C12G 102.7(5) . . ?
O3H P1H O1H 113.7(5) . . ?
O3H P1H O2H 114.4(5) . . ?
O1H P1H O2H 107.2(6) . . ?
O3H P1H C12H 114.2(6) . . ?
O1H P1H C12H 103.0(5) . . ?
O2H P1H C12H 103.2(7) . . ?
C3A O1A P1A 121.9(7) . . ?
C5B O2A P1A 117.5(7) . . ?
C3B O1B P1B 120.2(7) . . ?
C5C O2B P1B 121.9(7) . . ?
C3C O1C P1C 119.5(8) . . ?
C5D O2C P1C 119.6(7) . . ?
C3D O1D P1D 118.1(6) . . ?
C5A O2D P1D 121.9(7) . . ?
C3E O1E P1E 121.6(7) . . ?
C5F O2E P1E 119.1(7) . . ?
C3F O1F P1F 121.0(7) . . ?
C5G O2F P1F 125.6(7) . . ?
C3G O1G P1G 124.3(7) . . ?
C5H O2G P1G 120.1(8) . . ?
C3H O1H P1H 118.9(7) . . ?
C5E O2H P1H 123.1(8) . . ?
C2A C1A C6A 122.7(12) . . ?
C2A C1A H1A 118.6 . . ?
C6A C1A H1A 118.6 . . ?
C1A C2A C3A 113.8(10) . . ?
C1A C2A C8A 123.1(11) . . ?
C3A C2A C8A 123.0(11) . . ?
C4A C3A C2A 126.4(11) . . ?
C4A C3A O1A 116.9(11) . . ?
C2A C3A O1A 116.7(10) . . ?
C3A C4A C5A 114.9(11) . . ?
C3A C4A C7A 122.2(10) . . ?
C5A C4A C7A 122.9(10) . . ?
C6A C5A C4A 124.4(10) . . ?
C6A C5A O2D 119.8(10) . . ?
C4A C5A O2D 115.7(10) . . ?
C5A C6A C1A 117.7(11) . . ?
C5A C6A C8D 121.1(10) . . ?
C1A C6A C8D 121.2(11) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6B C8A C2A 110.4(10) . . ?
C6B C8A C9A 113.8(11) . . ?
C2A C8A C9A 111.5(11) . . ?
C6B C8A H8A 106.9 . . ?
C2A C8A H8A 106.9 . . ?
C9A C8A H8A 106.9 . . ?
C8A C9A C10A 113.5(15) . . ?
C8A C9A H9A1 108.9 . . ?
C10A C9A H9A1 108.9 . . ?
C8A C9A H9A2 108.9 . . ?
C10A C9A H9A2 108.9 . . ?
H9A1 C9A H9A2 107.7 . . ?
C9A C10A C11A 103.6(17) . . ?
C9A C10A H10A 111.0 . . ?
C11A C10A H10A 111.0 . . ?
C9A C10A H10B 111.0 . . ?
C11A C10A H10B 111.0 . . ?
H10A C10A H10B 109.0 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C17A C12A C13A 115.1(13) . . ?
C17A C12A P1A 124.9(10) . . ?
C13A C12A P1A 120.0(10) . . ?
C14A C13A C12A 125.1(14) . . ?
C14A C13A H13A 117.5 . . ?
C12A C13A H13A 117.5 . . ?
C13A C14A C15A 116.2(15) . . ?
C13A C14A H14A 121.9 . . ?
C15A C14A H14A 121.9 . . ?
C16A C15A C14A 120.5(14) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C17A C16A C15A 119.0(14) . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A H16A 120.5 . . ?
C16A C17A C12A 123.7(13) . . ?
C16A C17A H17A 118.1 . . ?
C12A C17A H17A 118.1 . . ?
C2B C1B C6B 126.4(13) . . ?
C2B C1B H1B 116.8 . . ?
C6B C1B H1B 116.8 . . ?
C1B C2B C3B 116.4(12) . . ?
C1B C2B C8B 125.6(12) . . ?
C3B C2B C8B 117.7(12) . . ?
C2B C3B O1B 121.4(11) . . ?
C2B C3B C4B 126.1(12) . . ?
O1B C3B C4B 112.4(12) . . ?
C5B C4B C3B 112.6(12) . . ?
C5B C4B C7B 122.9(12) . . ?
C3B C4B C7B 124.5(13) . . ?
C4B C5B C6B 125.6(12) . . ?
C4B C5B O2A 116.4(11) . . ?
C6B C5B O2A 117.9(10) . . ?
C5B C6B C1B 112.8(12) . . ?
C5B C6B C8A 121.1(11) . . ?
C1B C6B C8A 126.1(12) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C2B C8B C6C 114.3(11) . . ?
C2B C8B C9B 108.9(12) . . ?
C6C C8B C9B 112.9(11) . . ?
C2B C8B H8B 106.7 . . ?
C6C C8B H8B 106.7 . . ?
C9B C8B H8B 106.7 . . ?
C10B C9B C8B 111.4(12) . . ?
C10B C9B H9B1 109.3 . . ?
C8B C9B H9B1 109.3 . . ?
C10B C9B H9B2 109.3 . . ?
C8B C9B H9B2 109.3 . . ?
H9B1 C9B H9B2 108.0 . . ?
C9B C10B C11B 117.4(17) . . ?
C9B C10B H10C 108.0 . . ?
C11B C10B H10C 108.0 . . ?
C9B C10B H10D 108.0 . . ?
C11B C10B H10D 108.0 . . ?
H10C C10B H10D 107.2 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C17B C12B C13B 114(2) . . ?
C17B C12B P1B 124.7(14) . . ?
C13B C12B P1B 121.4(18) . . ?
C14B C13B C12B 121(3) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 109(3) . . ?
C13B C14B H14B 125.4 . . ?
C15B C14B H14B 125.4 . . ?
C16B C15B C14B 140(3) . . ?
C16B C15B H15B 109.8 . . ?
C14B C15B H15B 109.8 . . ?
C15B C16B C17B 104(2) . . ?
C15B C16B H16B 127.9 . . ?
C17B C16B H16B 127.9 . . ?
C12B C17B C16B 130.3(18) . . ?
C12B C17B H17B 114.9 . . ?
C16B C17B H17B 114.9 . . ?
C2C C1C C6C 123.7(15) . . ?
C2C C1C H1C 118.1 . . ?
C6C C1C H1C 118.1 . . ?
C1C C2C C3C 120.6(13) . . ?
C1C C2C C8C 120.8(15) . . ?
C3C C2C C8C 118.7(13) . . ?
O1C C3C C2C 121.7(11) . . ?
O1C C3C C4C 116.7(12) . . ?
C2C C3C C4C 121.6(13) . . ?
C5C C4C C3C 115.9(13) . . ?
C5C C4C C7C 119.7(12) . . ?
C3C C4C C7C 124.4(13) . . ?
C4C C5C C6C 127.6(12) . . ?
C4C C5C O2B 119.6(13) . . ?
C6C C5C O2B 112.8(14) . . ?
C5C C6C C8B 125.9(12) . . ?
C5C C6C C1C 110.6(12) . . ?
C8B C6C C1C 123.4(14) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C9C C8C C2C 115.4(12) . . ?
C9C C8C C6D 110.7(11) . . ?
C2C C8C C6D 107.2(9) . . ?
C9C C8C H8C 107.8 . . ?
C2C C8C H8C 107.8 . . ?
C6D C8C H8C 107.8 . . ?
C10C C9C C8C 112.6(12) . . ?
C10C C9C H9C1 109.1 . . ?
C8C C9C H9C1 109.1 . . ?
C10C C9C H9C2 109.1 . . ?
C8C C9C H9C2 109.1 . . ?
H9C1 C9C H9C2 107.8 . . ?
C9C C10C C11C 108.7(12) . . ?
C9C C10C H10E 109.9 . . ?
C11C C10C H10E 109.9 . . ?
C9C C10C H10F 109.9 . . ?
C11C C10C H10F 109.9 . . ?
H10E C10C H10F 108.3 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C17C 120.0 . . ?
C13C C12C P1C 121.6(10) . . ?
C17C C12C P1C 118.4(10) . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C16C C17C C12C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C12C C17C H17C 120.0 . . ?
C6D C1D C2D 120.3(12) . . ?
C6D C1D H1D 119.9 . . ?
C2D C1D H1D 119.9 . . ?
C3D C2D C1D 117.6(12) . . ?
C3D C2D C8D 121.7(11) . . ?
C1D C2D C8D 120.7(12) . . ?
C4D C3D C2D 125.7(12) . . ?
C4D C3D O1D 116.8(11) . . ?
C2D C3D O1D 117.1(11) . . ?
C5D C4D C3D 114.9(12) . . ?
C5D C4D C7D 123.5(12) . . ?
C3D C4D C7D 121.5(12) . . ?
C4D C5D C6D 124.1(12) . . ?
C4D C5D O2C 117.7(11) . . ?
C6D C5D O2C 118.2(11) . . ?
C1D C6D C5D 117.4(11) . . ?
C1D C6D C8C 122.9(12) . . ?
C5D C6D C8C 119.6(12) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C2D C8D C6A 107.2(10) . . ?
C2D C8D C9D 115.7(10) . . ?
C6A C8D C9D 112.8(10) . . ?
C2D C8D H8D 106.9 . . ?
C6A C8D H8D 106.9 . . ?
C9D C8D H8D 106.9 . . ?
C8D C9D C10D 110.6(10) . . ?
C8D C9D H9D1 109.5 . . ?
C10D C9D H9D1 109.5 . . ?
C8D C9D H9D2 109.5 . . ?
C10D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 108.1 . . ?
C11D C10D C9D 113.2(12) . . ?
C11D C10D H10G 108.9 . . ?
C9D C10D H10G 108.9 . . ?
C11D C10D H10H 108.9 . . ?
C9D C10D H10H 108.9 . . ?
H10G C10D H10H 107.8 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C17D C12D C13D 116.2(11) . . ?
C17D C12D P1D 119.9(9) . . ?
C13D C12D P1D 123.7(10) . . ?
C14D C13D C12D 124.1(13) . . ?
C14D C13D H13D 118.0 . . ?
C12D C13D H13D 118.0 . . ?
C15D C14D C13D 119.8(15) . . ?
C15D C14D H14D 120.1 . . ?
C13D C14D H14D 120.1 . . ?
C14D C15D C16D 123.0(14) . . ?
C14D C15D H15D 118.5 . . ?
C16D C15D H15D 118.5 . . ?
C17D C16D C15D 113.2(14) . . ?
C17D C16D H16D 123.4 . . ?
C15D C16D H16D 123.4 . . ?
C12D C17D C16D 123.6(12) . . ?
C12D C17D H17D 118.2 . . ?
C16D C17D H17D 118.2 . . ?
C1X N1X C2X 112.1(10) . . ?
C1X N1X H1X1 109.2 . . ?
C2X N1X H1X1 109.2 . . ?
C1X N1X H1X2 109.2 . . ?
C2X N1X H1X2 109.2 . . ?
H1X1 N1X H1X2 107.9 . . ?
C4X O1X H1X 109.5 . . ?
N1X C1X H1X3 109.5 . . ?
N1X C1X H1X4 109.5 . . ?
H1X3 C1X H1X4 109.5 . . ?
N1X C1X H1X5 109.5 . . ?
H1X3 C1X H1X5 109.5 . . ?
H1X4 C1X H1X5 109.5 . . ?
N1X C2X C3X 111.6(10) . . ?
N1X C2X C4X 110.3(10) . . ?
C3X C2X C4X 109.2(12) . . ?
N1X C2X H2X 108.5 . . ?
C3X C2X H2X 108.5 . . ?
C4X C2X H2X 108.5 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
O1X C4X C5X 117.7(12) . . ?
O1X C4X C2X 103.9(11) . . ?
C5X C4X C2X 112.5(10) . . ?
O1X C4X H4X 107.4 . . ?
C5X C4X H4X 107.4 . . ?
C2X C4X H4X 107.4 . . ?
C10X C5X C6X 115.4(13) . . ?
C10X C5X C4X 120.3(12) . . ?
C6X C5X C4X 124.1(13) . . ?
C7X C6X C5X 124.7(16) . . ?
C7X C6X H6X 117.7 . . ?
C5X C6X H6X 117.7 . . ?
C6X C7X C8X 114.2(17) . . ?
C6X C7X H7X 122.9 . . ?
C8X C7X H7X 122.9 . . ?
C9X C8X C7X 120.9(19) . . ?
C9X C8X H8X 119.5 . . ?
C7X C8X H8X 119.5 . . ?
C8X C9X C10X 121.2(18) . . ?
C8X C9X H9X 119.4 . . ?
C10X C9X H9X 119.4 . . ?
C9X C10X C5X 123.3(16) . . ?
C9X C10X H10X 118.4 . . ?
C5X C10X H10X 118.4 . . ?
C2E C1E C6E 119.9(12) . . ?
C2E C1E H1E 120.0 . . ?
C6E C1E H1E 120.0 . . ?
C3E C2E C1E 120.8(13) . . ?
C3E C2E C8E 119.2(13) . . ?
C1E C2E C8E 120.0(12) . . ?
C2E C3E O1E 122.5(12) . . ?
C2E C3E C4E 121.9(12) . . ?
O1E C3E C4E 115.5(11) . . ?
C5E C4E C3E 116.2(12) . . ?
C5E C4E C7E 122.7(12) . . ?
C3E C4E C7E 121.0(12) . . ?
C4E C5E C6E 124.6(13) . . ?
C4E C5E O2H 117.7(10) . . ?
C6E C5E O2H 117.7(12) . . ?
C5E C6E C1E 116.5(12) . . ?
C5E C6E C8H 124.8(12) . . ?
C1E C6E C8H 118.6(11) . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C6F C8E C9E 115.1(10) . . ?
C6F C8E C2E 108.4(10) . . ?
C9E C8E C2E 112.9(11) . . ?
C6F C8E H8E 106.6 . . ?
C9E C8E H8E 106.6 . . ?
C2E C8E H8E 106.6 . . ?
C10E C9E C8E 113.5(11) . . ?
C10E C9E H9E1 108.9 . . ?
C8E C9E H9E1 108.9 . . ?
C10E C9E H9E2 108.9 . . ?
C8E C9E H9E2 108.9 . . ?
H9E1 C9E H9E2 107.7 . . ?
C9E C10E C11E 112.8(17) . . ?
C9E C10E H10I 109.0 . . ?
C11E C10E H10I 109.0 . . ?
C9E C10E H10J 109.0 . . ?
C11E C10E H10J 109.0 . . ?
H10I C10E H10J 107.8 . . ?
C10E C11E H11M 109.5 . . ?
C10E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C17E C12E C13E 119.7(15) . . ?
C17E C12E P1E 114.3(12) . . ?
C13E C12E P1E 125.9(12) . . ?
C12E C13E C14E 119.8(19) . . ?
C12E C13E H13E 120.1 . . ?
C14E C13E H13E 120.1 . . ?
C13E C14E C15E 127(2) . . ?
C13E C14E H14E 116.7 . . ?
C15E C14E H14E 116.7 . . ?
C16E C15E C14E 115(3) . . ?
C16E C15E H15E 122.4 . . ?
C14E C15E H15E 122.4 . . ?
C15E C16E C17E 120(3) . . ?
C15E C16E H16E 119.9 . . ?
C17E C16E H16E 119.9 . . ?
C12E C17E C16E 118(2) . . ?
C12E C17E H17E 121.0 . . ?
C16E C17E H17E 121.0 . . ?
C2F C1F C6F 119.8(11) . . ?
C2F C1F H1F 120.1 . . ?
C6F C1F H1F 120.1 . . ?
C1F C2F C3F 117.4(10) . . ?
C1F C2F C8F 123.1(11) . . ?
C3F C2F C8F 119.4(10) . . ?
C4F C3F O1F 119.6(11) . . ?
C4F C3F C2F 122.8(10) . . ?
O1F C3F C2F 117.5(10) . . ?
C3F C4F C5F 116.9(11) . . ?
C3F C4F C7F 119.7(11) . . ?
C5F C4F C7F 123.3(11) . . ?
C6F C5F O2E 123.4(11) . . ?
C6F C5F C4F 121.1(11) . . ?
O2E C5F C4F 115.4(11) . . ?
C5F C6F C1F 121.7(11) . . ?
C5F C6F C8E 117.0(11) . . ?
C1F C6F C8E 121.1(12) . . ?
C4F C7F H7F1 109.5 . . ?
C4F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
C4F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C6G C8F C9F 115.2(10) . . ?
C6G C8F C2F 107.9(9) . . ?
C9F C8F C2F 111.5(10) . . ?
C6G C8F H8F 107.3 . . ?
C9F C8F H8F 107.3 . . ?
C2F C8F H8F 107.3 . . ?
C8F C9F C10F 111.9(11) . . ?
C8F C9F H9F1 109.2 . . ?
C10F C9F H9F1 109.2 . . ?
C8F C9F H9F2 109.2 . . ?
C10F C9F H9F2 109.2 . . ?
H9F1 C9F H9F2 107.9 . . ?
C11F C10F C9F 120.7(13) . . ?
C11F C10F H10K 107.2 . . ?
C9F C10F H10K 107.2 . . ?
C11F C10F H10L 107.2 . . ?
C9F C10F H10L 107.2 . . ?
H10K C10F H10L 106.8 . . ?
C10F C11F H11P 109.5 . . ?
C10F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C13F C12F C17F 120.0 . . ?
C13F C12F P1F 116.9(9) . . ?
C17F C12F P1F 122.6(9) . . ?
C12F C13F C14F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C15F C14F C13F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C17F C16F C15F 120.0 . . ?
C17F C16F H16F 120.0 . . ?
C15F C16F H16F 120.0 . . ?
C16F C17F C12F 120.0 . . ?
C16F C17F H17F 120.0 . . ?
C12F C17F H17F 120.0 . . ?
C6G C1G C2G 120.5(13) . . ?
C6G C1G H1G 119.7 . . ?
C2G C1G H1G 119.7 . . ?
C3G C2G C1G 118.7(12) . . ?
C3G C2G C8G 123.9(14) . . ?
C1G C2G C8G 117.3(14) . . ?
C2G C3G C4G 123.3(13) . . ?
C2G C3G O1G 116.3(12) . . ?
C4G C3G O1G 120.4(13) . . ?
C3G C4G C5G 117.3(13) . . ?
C3G C4G C7G 119.9(13) . . ?
C5G C4G C7G 122.7(11) . . ?
C6G C5G O2F 119.0(11) . . ?
C6G C5G C4G 124.0(11) . . ?
O2F C5G C4G 117.1(11) . . ?
C5G C6G C1G 116.1(11) . . ?
C5G C6G C8F 121.3(11) . . ?
C1G C6G C8F 122.6(11) . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C9G C8G C6H 111.3(13) . . ?
C9G C8G C2G 120.4(12) . . ?
C6H C8G C2G 109.3(10) . . ?
C9G C8G H8G 104.8 . . ?
C6H C8G H8G 104.8 . . ?
C2G C8G H8G 104.8 . . ?
C8G C9G C10G 112.8(13) . . ?
C8G C9G H9G1 109.0 . . ?
C10G C9G H9G1 109.0 . . ?
C8G C9G H9G2 109.0 . . ?
C10G C9G H9G2 109.0 . . ?
H9G1 C9G H9G2 107.8 . . ?
C11G C10G C9G 111.6(15) . . ?
C11G C10G H10M 109.3 . . ?
C9G C10G H10M 109.3 . . ?
C11G C10G H10N 109.3 . . ?
C9G C10G H10N 109.3 . . ?
H10M C10G H10N 108.0 . . ?
C10G C11G H11S 109.5 . . ?
C10G C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10G C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C13G C12G C17G 120.0 . . ?
C13G C12G P1G 117.7(8) . . ?
C17G C12G P1G 122.2(9) . . ?
C12G C13G C14G 120.0 . . ?
C12G C13G H13G 120.0 . . ?
C14G C13G H13G 120.0 . . ?
C15G C14G C13G 120.0 . . ?
C15G C14G H14G 120.0 . . ?
C13G C14G H14G 120.0 . . ?
C14G C15G C16G 120.0 . . ?
C14G C15G H15G 120.0 . . ?
C16G C15G H15G 120.0 . . ?
C17G C16G C15G 120.0 . . ?
C17G C16G H16G 120.0 . . ?
C15G C16G H16G 120.0 . . ?
C16G C17G C12G 120.0 . . ?
C16G C17G H17G 120.0 . . ?
C12G C17G H17G 120.0 . . ?
C2H C1H C6H 123.2(15) . . ?
C2H C1H H1H 118.4 . . ?
C6H C1H H1H 118.4 . . ?
C3H C2H C1H 116.8(16) . . ?
C3H C2H C8H 121.9(12) . . ?
C1H C2H C8H 121.2(15) . . ?
C2H C3H C4H 126.1(13) . . ?
C2H C3H O1H 121.3(15) . . ?
C4H C3H O1H 112.4(15) . . ?
C3H C4H C7H 127.1(13) . . ?
C3H C4H C5H 111.2(16) . . ?
C7H C4H C5H 121.5(17) . . ?
C6H C5H C4H 128.2(17) . . ?
C6H C5H O2G 116.9(12) . . ?
C4H C5H O2G 114.7(16) . . ?
C5H C6H C1H 114.1(13) . . ?
C5H C6H C8G 125.8(15) . . ?
C1H C6H C8G 119.6(13) . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C9H C8H C2H 111.2(16) . . ?
C9H C8H C6E 123.3(16) . . ?
C2H C8H C6E 105.0(9) . . ?
C9H C8H H8H 105.3 . . ?
C2H C8H H8H 105.3 . . ?
C6E C8H H8H 105.3 . . ?
C10H C9H C8H 123.8(16) . . ?
C10H C9H H9H1 106.4 . . ?
C8H C9H H9H1 106.4 . . ?
C10H C9H H9H2 106.4 . . ?
C8H C9H H9H2 106.4 . . ?
H9H1 C9H H9H2 106.5 . . ?
C9H C10H C11H 113.5(6) . . ?
C9H C10H H10O 108.9 . . ?
C11H C10H H10O 108.9 . . ?
C9H C10H H10P 108.9 . . ?
C11H C10H H10P 108.9 . . ?
H10O C10H H10P 107.7 . . ?
C10H C11H H11V 109.5 . . ?
C10H C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10H C11H H11$ 109.5 . . ?
H11V C11H H11$ 109.5 . . ?
H11W C11H H11$ 109.5 . . ?
C13H C12H C17H 124.3(13) . . ?
C13H C12H P1H 120.2(11) . . ?
C17H C12H P1H 114.4(11) . . ?
C12H C13H C14H 117.1(16) . . ?
C12H C13H H13H 121.5 . . ?
C14H C13H H13H 121.5 . . ?
C15H C14H C13H 121.5(17) . . ?
C15H C14H H14H 119.3 . . ?
C13H C14H H14H 119.3 . . ?
C14H C15H C16H 120.7(14) . . ?
C14H C15H H15H 119.6 . . ?
C16H C15H H15H 119.6 . . ?
C17H C16H C15H 118.9(16) . . ?
C17H C16H H16H 120.5 . . ?
C15H C16H H16H 120.5 . . ?
C16H C17H C12H 114.4(17) . . ?
C16H C17H H17H 122.8 . . ?
C12H C17H H17H 122.8 . . ?
C2Y N1Y C1Y 118.8(10) . . ?
C2Y N1Y H1Y1 107.6 . . ?
C1Y N1Y H1Y1 107.6 . . ?
C2Y N1Y H1Y2 107.6 . . ?
C1Y N1Y H1Y2 107.6 . . ?
H1Y1 N1Y H1Y2 107.0 . . ?
C4Y O1Y H1Y 109.5 . . ?
N1Y C1Y H1Y3 109.5 . . ?
N1Y C1Y H1Y4 109.5 . . ?
H1Y3 C1Y H1Y4 109.5 . . ?
N1Y C1Y H1Y5 109.5 . . ?
H1Y3 C1Y H1Y5 109.5 . . ?
H1Y4 C1Y H1Y5 109.5 . . ?
C4Y C2Y N1Y 111.6(10) . . ?
C4Y C2Y C3Y 112.8(10) . . ?
N1Y C2Y C3Y 110.5(9) . . ?
C4Y C2Y H2Y 107.2 . . ?
N1Y C2Y H2Y 107.2 . . ?
C3Y C2Y H2Y 107.2 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
C2Y C4Y O1Y 106.2(10) . . ?
C2Y C4Y C5Y 114.3(11) . . ?
O1Y C4Y C5Y 108.5(10) . . ?
C2Y C4Y H4Y 109.2 . . ?
O1Y C4Y H4Y 109.2 . . ?
C5Y C4Y H4Y 109.2 . . ?
C10Y C5Y C6Y 119.8(15) . . ?
C10Y C5Y C4Y 120.9(13) . . ?
C6Y C5Y C4Y 119.3(13) . . ?
C7Y C6Y C5Y 118.0(16) . . ?
C7Y C6Y H6Y 121.0 . . ?
C5Y C6Y H6Y 121.0 . . ?
C6Y C7Y C8Y 128.4(19) . . ?
C6Y C7Y H7Y 115.8 . . ?
C8Y C7Y H7Y 115.8 . . ?
C9Y C8Y C7Y 112.1(19) . . ?
C9Y C8Y H8Y 124.0 . . ?
C7Y C8Y H8Y 124.0 . . ?
C8Y C9Y C10Y 121.4(19) . . ?
C8Y C9Y H9Y 119.3 . . ?
C10Y C9Y H9Y 119.3 . . ?
C5Y C10Y C9Y 120.0(18) . . ?
C5Y C10Y H10Y 120.0 . . ?
C9Y C10Y H10Y 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        24.29
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_efen82
_database_code_depnum_ccdc_archive 'CCDC 1034905'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H68 P4 O12), 2(C10 H16 N O Cl), 7(H2O), (CH4O)'
_chemical_formula_sum            'C157 H186 Cl2 N2 O34 P8'
_chemical_formula_weight         2963.74
_chemical_absolute_configuration ad


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21


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

_cell_length_a                   13.9589(6)
_cell_length_b                   37.935(2)
_cell_length_c                   15.3453(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4590(10)
_cell_angle_gamma                90.00
_cell_volume                     8123.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    650
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      26.42


_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            97734
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         26.42
_reflns_number_total             32936
_reflns_number_gt                20473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1484P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_number_reflns         32936
_refine_ls_number_parameters     1782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2463
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
P1A P 1.31271(11) 0.79516(16) 0.64217(10) 0.0330(3) Uani 1 1 d . . .
O1A O 1.2241(3) 0.81164(18) 0.5907(3) 0.0361(9) Uani 1 1 d . . .
O2A O 1.2776(3) 0.78682(18) 0.7382(2) 0.0329(9) Uani 1 1 d . . .
O3A O 1.3535(3) 0.76432(19) 0.5993(3) 0.0441(11) Uani 1 1 d . . .
P1B P 1.32564(11) 0.63743(16) 0.79726(10) 0.0345(3) Uani 1 1 d . . .
O1B O 1.2895(3) 0.67000(18) 0.8534(2) 0.0329(9) Uani 1 1 d . . .
O2B O 1.2424(3) 0.60887(19) 0.7997(3) 0.0360(9) Uani 1 1 d . . .
O3B O 1.3529(3) 0.64694(19) 0.7092(3) 0.0471(11) Uani 1 1 d . . .
P1C P 1.14918(12) 0.57272(16) 0.44626(10) 0.0374(4) Uani 1 1 d . . .
O1C O 1.1079(3) 0.56051(18) 0.5372(2) 0.0362(9) Uani 1 1 d . . .
O2C O 1.0605(3) 0.58682(18) 0.3902(3) 0.0386(10) Uani 1 1 d . . .
O3C O 1.2259(3) 0.59883(19) 0.4570(3) 0.0489(11) Uani 1 1 d . . .
P1D P 1.13686(13) 0.73087(16) 0.27965(10) 0.0375(4) Uani 1 1 d . . .
O1D O 1.0512(3) 0.70340(19) 0.2714(2) 0.0394(10) Uani 1 1 d . . .
O2D O 1.0932(3) 0.76492(19) 0.3236(2) 0.0405(10) Uani 1 1 d . . .
O3D O 1.2219(3) 0.7174(2) 0.3259(3) 0.0466(11) Uani 1 1 d . . .
P1E P 0.70802(11) 0.50473(16) 0.68543(10) 0.0332(3) Uani 1 1 d . . .
O1E O 0.7933(3) 0.53208(19) 0.6845(2) 0.0342(9) Uani 1 1 d . . .
O2E O 0.7435(3) 0.47134(18) 0.6344(2) 0.0333(9) Uani 1 1 d . . .
O3E O 0.6762(3) 0.49677(19) 0.7739(3) 0.0428(10) Uani 1 1 d . . .
P1F P 0.69978(11) 0.35282(16) 0.86302(10) 0.0337(3) Uani 1 1 d . . .
O1F O 0.7367(3) 0.35738(18) 0.7662(2) 0.0302(8) Uani 1 1 d . . .
O2F O 0.7843(3) 0.33403(19) 0.9150(3) 0.0352(9) Uani 1 1 d . . .
O3F O 0.6694(3) 0.38595(19) 0.9027(3) 0.0415(10) Uani 1 1 d . . .
P1G P 0.89266(12) 0.41244(16) 1.22367(10) 0.0370(4) Uani 1 1 d . . .
O1G O 0.9307(3) 0.37763(19) 1.1773(2) 0.0382(10) Uani 1 1 d . . .
O2G O 0.9809(3) 0.43828(19) 1.2281(2) 0.0389(10) Uani 1 1 d . . .
O3G O 0.8070(3) 0.4278(2) 1.1820(3) 0.0490(11) Uani 1 1 d . . .
P1H P 0.88183(12) 0.56689(16) 1.03993(10) 0.0373(4) Uani 1 1 d . . .
O1H O 0.9701(3) 0.55295(19) 1.0981(3) 0.0381(10) Uani 1 1 d . . .
O2H O 0.9265(3) 0.57950(18) 0.9506(3) 0.0371(10) Uani 1 1 d . . .
O3H O 0.8055(3) 0.54085(19) 1.0282(3) 0.0494(11) Uani 1 1 d . . .
Cl1X Cl 0.82669(14) 0.70421(16) 0.67852(13) 0.0601(5) Uani 1 1 d . . .
N1X N 1.3190(4) 0.6933(2) 0.5642(3) 0.0400(12) Uani 1 1 d . . .
H1N1 H 1.3275 0.7143 0.5934 0.048 Uiso 1 1 calc R . .
H1N2 H 1.3381 0.6755 0.6015 0.048 Uiso 1 1 calc R . .
O1X O 1.3879(3) 0.63152(19) 0.4987(3) 0.0430(10) Uani 1 1 d . . .
H1X H 1.3527 0.6144 0.4846 0.065 Uiso 1 1 calc R . .
C1X C 1.2131(5) 0.6888(2) 0.5434(4) 0.0453(16) Uani 1 1 d . . .
H1X1 H 1.1927 0.7063 0.4996 0.068 Uiso 1 1 calc R . .
H1X2 H 1.1767 0.6922 0.5965 0.068 Uiso 1 1 calc R . .
H1X3 H 1.2013 0.6650 0.5206 0.068 Uiso 1 1 calc R . .
C2X C 1.3828(5) 0.6931(2) 0.4880(4) 0.0440(15) Uani 1 1 d . . .
H2X H 1.3651 0.7134 0.4491 0.053 Uiso 1 1 calc R . .
C3X C 1.4829(6) 0.6990(3) 0.5246(7) 0.089(3) Uani 1 1 d . . .
H3X1 H 1.4819 0.7178 0.5684 0.133 Uiso 1 1 calc R . .
H3X2 H 1.5252 0.7058 0.4775 0.133 Uiso 1 1 calc R . .
H3X3 H 1.5066 0.6772 0.5518 0.133 Uiso 1 1 calc R . .
C4X C 1.3727(5) 0.6598(2) 0.4373(4) 0.0392(14) Uani 1 1 d . . .
H4X H 1.3056 0.6582 0.4134 0.047 Uiso 1 1 calc R . .
C5X C 1.4405(5) 0.6574(2) 0.3625(4) 0.0429(15) Uani 1 1 d . . .
C6X C 1.5274(5) 0.6405(2) 0.3716(5) 0.0522(17) Uani 1 1 d . . .
H6X H 1.5457 0.6294 0.4250 0.063 Uiso 1 1 calc R . .
C7X C 1.5866(6) 0.6401(3) 0.3023(6) 0.073(2) Uani 1 1 d . . .
H7X H 1.6477 0.6294 0.3092 0.087 Uiso 1 1 calc R . .
C8X C 1.5618(6) 0.6545(3) 0.2234(6) 0.073(2) Uani 1 1 d . . .
H8X H 1.6036 0.6529 0.1757 0.087 Uiso 1 1 calc R . .
C9X C 1.4745(7) 0.6714(3) 0.2146(6) 0.083(3) Uani 1 1 d . . .
H9X H 1.4576 0.6829 0.1613 0.100 Uiso 1 1 calc R . .
C10X C 1.4114(6) 0.6718(3) 0.2830(4) 0.061(2) Uani 1 1 d . . .
H10X H 1.3493 0.6818 0.2756 0.074 Uiso 1 1 calc R . .
Cl1Y Cl 1.19846(12) 0.43345(16) 0.81603(11) 0.0512(4) Uani 1 1 d . . .
N1Y N 0.7066(4) 0.4582(2) 0.9271(3) 0.0387(12) Uani 1 1 d . . .
H1N3 H 0.6872 0.4352 0.9327 0.046 Uiso 1 1 calc R . .
H1N4 H 0.6967 0.4644 0.8696 0.046 Uiso 1 1 calc R . .
O1Y O 0.6419(3) 0.43581(19) 1.0882(3) 0.0517(12) Uani 1 1 d . . .
H1Y H 0.6872 0.4267 1.1173 0.078 Uiso 1 1 calc R . .
C1Y C 0.8111(4) 0.4596(2) 0.9463(4) 0.0437(15) Uani 1 1 d . . .
H1Y1 H 0.8322 0.4842 0.9482 0.066 Uiso 1 1 calc R . .
H1Y2 H 0.8451 0.4470 0.9007 0.066 Uiso 1 1 calc R . .
H1Y3 H 0.8250 0.4484 1.0028 0.066 Uiso 1 1 calc R . .
C2Y C 0.6417(5) 0.4808(2) 0.9813(4) 0.0431(15) Uani 1 1 d . . .
H2Y H 0.6583 0.5061 0.9715 0.052 Uiso 1 1 calc R . .
C3Y C 0.5427(5) 0.4748(3) 0.9494(5) 0.0537(18) Uani 1 1 d . . .
H3Y1 H 0.5396 0.4774 0.8858 0.081 Uiso 1 1 calc R . .
H3Y2 H 0.5001 0.4920 0.9760 0.081 Uiso 1 1 calc R . .
H3Y3 H 0.5226 0.4509 0.9650 0.081 Uiso 1 1 calc R . .
C4Y C 0.6592(5) 0.4722(2) 1.0779(4) 0.0397(14) Uiso 1 1 d . . .
H4Y H 0.7282 0.4769 1.0930 0.048 Uiso 1 1 calc R . .
C5Y C 0.5982(5) 0.4956(3) 1.1343(4) 0.0514(18) Uani 1 1 d . . .
C6Y C 0.6206(8) 0.5292(3) 1.1540(5) 0.078(3) Uani 1 1 d . . .
H6Y H 0.6794 0.5382 1.1332 0.094 Uiso 1 1 calc R . .
C7Y C 0.5688(10) 0.5502(4) 1.1988(8) 0.112(5) Uani 1 1 d . . .
H7Y H 0.5900 0.5739 1.2046 0.134 Uiso 1 1 calc R . .
C8Y C 0.4927(19) 0.5420(5) 1.2354(11) 0.166(10) Uani 1 1 d . . .
H8Y H 0.4615 0.5581 1.2728 0.200 Uiso 1 1 calc R . .
C9Y C 0.4596(9) 0.5123(7) 1.2210(9) 0.170(9) Uani 1 1 d . . .
H9Y H 0.3982 0.5068 1.2427 0.204 Uiso 1 1 calc R . .
C10Y C 0.5139(8) 0.4834(4) 1.1687(8) 0.111(4) Uani 1 1 d . . .
H10Y H 0.4913 0.4599 1.1614 0.133 Uiso 1 1 calc R . .
C1A C 1.0099(4) 0.7573(2) 0.5487(4) 0.0333(13) Uani 1 1 d . . .
H1A H 0.9586 0.7470 0.5794 0.040 Uiso 1 1 calc R . .
C2A C 1.0795(4) 0.7766(2) 0.5950(4) 0.0278(12) Uani 1 1 d . . .
C3A C 1.1543(4) 0.7909(2) 0.5471(4) 0.0330(13) Uani 1 1 d . . .
C4A C 1.1621(5) 0.7870(2) 0.4567(4) 0.0374(14) Uani 1 1 d . . .
C5A C 1.0900(5) 0.7674(2) 0.4160(3) 0.0348(14) Uani 1 1 d . . .
C6A C 1.0136(4) 0.7526(2) 0.4575(4) 0.0316(13) Uani 1 1 d . . .
C7A C 1.2434(5) 0.8027(2) 0.4081(4) 0.0434(15) Uani 1 1 d . . .
H7A1 H 1.2566 0.8265 0.4301 0.065 Uiso 1 1 calc R . .
H7A2 H 1.2262 0.8039 0.3458 0.065 Uiso 1 1 calc R . .
H7A3 H 1.3006 0.7880 0.4165 0.065 Uiso 1 1 calc R . .
C8A C 1.0770(4) 0.7818(2) 0.6922(3) 0.0318(13) Uani 1 1 d . . .
H8A H 1.1121 0.8041 0.7061 0.038 Uiso 1 1 calc R . .
C9A C 0.9745(4) 0.7859(2) 0.7254(4) 0.0323(13) Uani 1 1 d . . .
H9A1 H 0.9425 0.8055 0.6937 0.039 Uiso 1 1 calc R . .
H9A2 H 0.9380 0.7641 0.7120 0.039 Uiso 1 1 calc R . .
C10A C 0.9717(5) 0.7929(2) 0.8218(4) 0.0410(15) Uani 1 1 d . . .
H10A H 0.9908 0.7712 0.8537 0.049 Uiso 1 1 calc R . .
H10B H 1.0190 0.8115 0.8371 0.049 Uiso 1 1 calc R . .
C11A C 0.8752(6) 0.8043(3) 0.8512(5) 0.072(2) Uani 1 1 d . . .
H11A H 0.8488 0.8220 0.8107 0.108 Uiso 1 1 calc R . .
H11B H 0.8813 0.8145 0.9098 0.108 Uiso 1 1 calc R . .
H11C H 0.8323 0.7839 0.8526 0.108 Uiso 1 1 calc R . .
C12A C 1.3871(5) 0.8322(2) 0.6566(4) 0.0419(15) Uani 1 1 d . . .
C13A C 1.4064(10) 0.8471(4) 0.7368(7) 0.127(5) Uani 1 1 d . . .
H13A H 1.3857 0.8356 0.7880 0.153 Uiso 1 1 calc R . .
C14A C 1.4548(9) 0.8782(4) 0.7433(9) 0.144(6) Uani 1 1 d . . .
H14A H 1.4600 0.8895 0.7985 0.172 Uiso 1 1 calc R . .
C15A C 1.4956(9) 0.8935(3) 0.6743(10) 0.122(5) Uani 1 1 d . . .
H15A H 1.5342 0.9140 0.6812 0.146 Uiso 1 1 calc R . .
C16A C 1.4797(8) 0.8787(4) 0.5939(10) 0.120(5) Uani 1 1 d . . .
H16A H 1.5087 0.8885 0.5440 0.143 Uiso 1 1 calc R . .
C17A C 1.4228(7) 0.8500(3) 0.5858(6) 0.084(3) Uani 1 1 d . . .
H17A H 1.4065 0.8417 0.5290 0.101 Uiso 1 1 calc R . .
C1B C 1.0890(4) 0.7200(2) 0.7568(3) 0.0294(12) Uani 1 1 d . . .
H1B H 1.0225 0.7172 0.7440 0.035 Uiso 1 1 calc R . .
C2B C 1.1389(4) 0.6917(2) 0.7958(3) 0.0273(12) Uani 1 1 d . . .
C3B C 1.2368(4) 0.6971(2) 0.8129(4) 0.0330(13) Uani 1 1 d . . .
C4B C 1.2859(4) 0.7283(2) 0.7940(4) 0.0313(12) Uani 1 1 d . . .
C5B C 1.2310(4) 0.7544(2) 0.7553(3) 0.0294(12) Uani 1 1 d . . .
C6B C 1.1323(4) 0.7519(2) 0.7360(3) 0.0282(12) Uani 1 1 d . . .
C7B C 1.3914(5) 0.7323(2) 0.8148(5) 0.0453(16) Uani 1 1 d . . .
H7B1 H 1.4253 0.7376 0.7613 0.068 Uiso 1 1 calc R . .
H7B2 H 1.4162 0.7103 0.8402 0.068 Uiso 1 1 calc R . .
H7B3 H 1.4012 0.7516 0.8566 0.068 Uiso 1 1 calc R . .
C8B C 1.0897(4) 0.6579(2) 0.8204(4) 0.0294(12) Uani 1 1 d . . .
H8B H 1.1291 0.6472 0.8688 0.035 Uiso 1 1 calc R . .
C9B C 0.9898(4) 0.6633(2) 0.8552(4) 0.0361(14) Uani 1 1 d . . .
H9B1 H 0.9497 0.6753 0.8101 0.043 Uiso 1 1 calc R . .
H9B2 H 0.9608 0.6400 0.8665 0.043 Uiso 1 1 calc R . .
C10B C 0.9893(5) 0.6850(2) 0.9386(4) 0.0438(16) Uani 1 1 d . . .
H10C H 1.0150 0.7087 0.9257 0.053 Uiso 1 1 calc R . .
H10D H 0.9219 0.6881 0.9558 0.053 Uiso 1 1 calc R . .
C11B C 1.0447(6) 0.6703(3) 1.0147(5) 0.059(2) Uani 1 1 d . . .
H11D H 1.0287 0.6453 1.0217 0.089 Uiso 1 1 calc R . .
H11E H 1.0284 0.6832 1.0676 0.089 Uiso 1 1 calc R . .
H11F H 1.1135 0.6726 1.0046 0.089 Uiso 1 1 calc R . .
C12B C 1.4147(4) 0.6177(2) 0.8653(4) 0.0405(15) Uani 1 1 d . . .
C13B C 1.4600(6) 0.5870(3) 0.8363(5) 0.063(2) Uani 1 1 d . . .
H13B H 1.4417 0.5773 0.7813 0.076 Uiso 1 1 calc R . .
C14B C 1.5296(6) 0.5709(3) 0.8854(6) 0.066(2) Uani 1 1 d . . .
H14B H 1.5586 0.5499 0.8649 0.079 Uiso 1 1 calc R . .
C15B C 1.5573(6) 0.5844(3) 0.9624(6) 0.080(3) Uani 1 1 d . . .
H15B H 1.6043 0.5726 0.9975 0.095 Uiso 1 1 calc R . .
C16B C 1.5177(10) 0.6152(4) 0.9906(7) 0.145(7) Uani 1 1 d . . .
H16B H 1.5402 0.6254 1.0439 0.174 Uiso 1 1 calc R . .
C17B C 1.4447(8) 0.6320(4) 0.9422(6) 0.115(5) Uani 1 1 d . . .
H17B H 1.4165 0.6530 0.9630 0.139 Uiso 1 1 calc R . .
C1C C 1.0191(4) 0.6307(2) 0.6779(4) 0.0357(13) Uani 1 1 d . . .
H1C H 0.9663 0.6464 0.6811 0.043 Uiso 1 1 calc R . .
C2C C 1.0231(4) 0.6072(2) 0.6096(4) 0.0311(12) Uani 1 1 d . . .
C3C C 1.1011(5) 0.5845(2) 0.6058(4) 0.0368(14) Uani 1 1 d . . .
C4C C 1.1753(5) 0.5842(2) 0.6682(4) 0.0397(14) Uani 1 1 d . . .
C5C C 1.1677(4) 0.6090(2) 0.7348(4) 0.0355(14) Uani 1 1 d . . .
C6C C 1.0918(4) 0.6317(2) 0.7430(4) 0.0340(13) Uani 1 1 d . . .
C7C C 1.2595(5) 0.5586(2) 0.6650(5) 0.0518(18) Uani 1 1 d . . .
H7C1 H 1.3094 0.5685 0.6285 0.078 Uiso 1 1 calc R . .
H7C2 H 1.2375 0.5360 0.6403 0.078 Uiso 1 1 calc R . .
H7C3 H 1.2856 0.5547 0.7241 0.078 Uiso 1 1 calc R . .
C8C C 0.9474(4) 0.6069(2) 0.5365(4) 0.0354(14) Uani 1 1 d . . .
H8C H 0.9498 0.5829 0.5098 0.042 Uiso 1 1 calc R . .
C9C C 0.8447(4) 0.6116(2) 0.5684(4) 0.0436(16) Uani 1 1 d . . .
H9C1 H 0.8390 0.6351 0.5957 0.052 Uiso 1 1 calc R . .
H9C2 H 0.8323 0.5937 0.6137 0.052 Uiso 1 1 calc R . .
C10C C 0.7685(5) 0.6081(3) 0.4945(5) 0.061(2) Uani 1 1 d . . .
H10E H 0.7043 0.6094 0.5202 0.073 Uiso 1 1 calc R . .
H10F H 0.7747 0.6284 0.4547 0.073 Uiso 1 1 calc R . .
C11C C 0.7746(7) 0.5743(3) 0.4414(6) 0.082(3) Uani 1 1 d . . .
H11G H 0.8257 0.5765 0.3991 0.123 Uiso 1 1 calc R . .
H11H H 0.7134 0.5702 0.4105 0.123 Uiso 1 1 calc R . .
H11I H 0.7887 0.5544 0.4805 0.123 Uiso 1 1 calc R . .
C12C C 1.1782(4) 0.5331(2) 0.3944(4) 0.0349(13) Uani 1 1 d . . .
C13C C 1.1625(5) 0.5286(2) 0.3045(4) 0.0495(17) Uani 1 1 d . . .
H13C H 1.1322 0.5466 0.2706 0.059 Uiso 1 1 calc R . .
C14C C 1.1920(6) 0.4973(3) 0.2658(6) 0.067(2) Uani 1 1 d . . .
H14C H 1.1813 0.4942 0.2049 0.081 Uiso 1 1 calc R . .
C15C C 1.2354(6) 0.4713(3) 0.3122(5) 0.062(2) Uani 1 1 d . . .
H15C H 1.2534 0.4501 0.2841 0.074 Uiso 1 1 calc R . .
C16C C 1.2536(6) 0.4755(3) 0.4009(5) 0.063(2) Uani 1 1 d . . .
H16C H 1.2863 0.4578 0.4336 0.075 Uiso 1 1 calc R . .
C17C C 1.2227(5) 0.5066(2) 0.4416(5) 0.0523(18) Uani 1 1 d . . .
H17C H 1.2328 0.5094 0.5027 0.063 Uiso 1 1 calc R . .
C1D C 0.9456(4) 0.6678(2) 0.4694(4) 0.0362(14) Uani 1 1 d . . .
H1D H 0.9079 0.6753 0.5167 0.043 Uiso 1 1 calc R . .
C2D C 0.9699(4) 0.6920(2) 0.4055(4) 0.0328(13) Uani 1 1 d . . .
C3D C 1.0278(4) 0.6798(2) 0.3396(4) 0.0350(13) Uani 1 1 d . . .
C4D C 1.0595(4) 0.6462(2) 0.3326(4) 0.0353(13) Uani 1 1 d . . .
C5D C 1.0326(4) 0.6233(2) 0.3986(4) 0.0351(14) Uani 1 1 d . . .
C6D C 0.9753(4) 0.6325(2) 0.4657(4) 0.0341(13) Uani 1 1 d . . .
C7D C 1.1227(5) 0.6336(2) 0.2591(4) 0.0479(16) Uani 1 1 d . . .
H7D1 H 1.1223 0.6512 0.2124 0.072 Uiso 1 1 calc R . .
H7D2 H 1.0981 0.6111 0.2362 0.072 Uiso 1 1 calc R . .
H7D3 H 1.1885 0.6303 0.2816 0.072 Uiso 1 1 calc R . .
C8D C 0.9378(4) 0.7307(2) 0.4095(4) 0.0383(14) Uani 1 1 d . . .
H8D H 0.9351 0.7394 0.3481 0.046 Uiso 1 1 calc R . .
C9D C 0.8380(5) 0.7354(2) 0.4447(4) 0.0478(17) Uani 1 1 d . . .
H9D1 H 0.8377 0.7259 0.5048 0.057 Uiso 1 1 calc R . .
H9D2 H 0.8246 0.7610 0.4485 0.057 Uiso 1 1 calc R . .
C10D C 0.7572(6) 0.7182(3) 0.3928(6) 0.077(3) Uani 1 1 d . . .
H10G H 0.7812 0.6964 0.3656 0.093 Uiso 1 1 calc R . .
H10H H 0.7057 0.7116 0.4328 0.093 Uiso 1 1 calc R . .
C11D C 0.7189(15) 0.7405(6) 0.3273(13) 0.205 Uiso 1 1 d . . .
H11J H 0.6507 0.7445 0.3373 0.308 Uiso 1 1 calc R . .
H11K H 0.7266 0.7295 0.2702 0.308 Uiso 1 1 calc R . .
H11L H 0.7528 0.7632 0.3289 0.308 Uiso 1 1 calc R . .
C12D C 1.1467(5) 0.7442(2) 0.1695(4) 0.0386(14) Uani 1 1 d . . .
C13D C 1.0710(6) 0.7606(2) 0.1259(4) 0.0506(18) Uani 1 1 d . . .
H13D H 1.0151 0.7668 0.1564 0.061 Uiso 1 1 calc R . .
C14D C 1.0767(6) 0.7678(2) 0.0392(4) 0.0512(18) Uani 1 1 d . . .
H14D H 1.0251 0.7793 0.0094 0.061 Uiso 1 1 calc R . .
C15D C 1.1570(6) 0.7585(3) -0.0049(5) 0.0553(19) Uani 1 1 d . . .
H15D H 1.1599 0.7631 -0.0656 0.066 Uiso 1 1 calc R . .
C16D C 1.2346(6) 0.7422(3) 0.0382(5) 0.062(2) Uani 1 1 d . . .
H16D H 1.2904 0.7361 0.0074 0.074 Uiso 1 1 calc R . .
C17D C 1.2292(5) 0.7353(2) 0.1256(4) 0.0465(16) Uani 1 1 d . . .
H17D H 1.2815 0.7244 0.1560 0.056 Uiso 1 1 calc R . .
C1E C 1.0095(4) 0.5076(2) 0.8115(4) 0.0305(12) Uani 1 1 d . . .
H1E H 1.0600 0.4908 0.8099 0.037 Uiso 1 1 calc R . .
C2E C 0.9400(4) 0.5070(2) 0.7460(3) 0.0294(12) Uani 1 1 d . . .
C3E C 0.8664(4) 0.5316(2) 0.7520(3) 0.0309(12) Uani 1 1 d . . .
C4E C 0.8613(4) 0.5565(2) 0.8156(4) 0.0336(13) Uani 1 1 d . . .
C5E C 0.9322(4) 0.5550(2) 0.8808(4) 0.0317(13) Uani 1 1 d . . .
C6E C 1.0083(4) 0.5321(2) 0.8808(4) 0.0329(13) Uani 1 1 d . . .
C7E C 0.7814(5) 0.5834(2) 0.8183(5) 0.0479(17) Uani 1 1 d . . .
H7E1 H 0.7564 0.5878 0.7591 0.072 Uiso 1 1 calc R . .
H7E2 H 0.8062 0.6054 0.8434 0.072 Uiso 1 1 calc R . .
H7E3 H 0.7298 0.5744 0.8543 0.072 Uiso 1 1 calc R . .
C8E C 0.9436(4) 0.4814(2) 0.6721(3) 0.0284(12) Uani 1 1 d . . .
H8E H 0.9065 0.4923 0.6225 0.034 Uiso 1 1 calc R . .
C9E C 1.0457(4) 0.4748(2) 0.6393(4) 0.0370(14) Uani 1 1 d . . .
H9E1 H 1.0837 0.4625 0.6854 0.044 Uiso 1 1 calc R . .
H9E2 H 1.0768 0.4978 0.6286 0.044 Uiso 1 1 calc R . .
C10E C 1.0470(5) 0.4527(2) 0.5550(4) 0.0453(16) Uani 1 1 d . . .
H10I H 1.1145 0.4485 0.5395 0.054 Uiso 1 1 calc R . .
H10J H 1.0177 0.4294 0.5666 0.054 Uiso 1 1 calc R . .
C11E C 0.9948(6) 0.4694(3) 0.4776(4) 0.0559(19) Uani 1 1 d . . .
H11M H 0.9274 0.4730 0.4915 0.084 Uiso 1 1 calc R . .
H11N H 0.9988 0.4538 0.4269 0.084 Uiso 1 1 calc R . .
H11O H 1.0243 0.4921 0.4643 0.084 Uiso 1 1 calc R . .
C12E C 0.6226(4) 0.5229(2) 0.6114(4) 0.0388(14) Uani 1 1 d . . .
C13E C 0.5898(6) 0.5054(3) 0.5392(5) 0.070(2) Uani 1 1 d . . .
H13E H 0.6137 0.4824 0.5277 0.084 Uiso 1 1 calc R . .
C14E C 0.5220(8) 0.5202(3) 0.4817(7) 0.096(4) Uani 1 1 d . . .
H14E H 0.5021 0.5084 0.4297 0.116 Uiso 1 1 calc R . .
C15E C 0.4850(6) 0.5525(3) 0.5032(6) 0.071(2) Uani 1 1 d . . .
H15E H 0.4356 0.5624 0.4672 0.085 Uiso 1 1 calc R . .
C16E C 0.5169(5) 0.5706(3) 0.5738(5) 0.0560(19) Uani 1 1 d . . .
H16E H 0.4917 0.5933 0.5854 0.067 Uiso 1 1 calc R . .
C17E C 0.5854(5) 0.5563(2) 0.6290(5) 0.0494(17) Uani 1 1 d . . .
H17E H 0.6074 0.5690 0.6790 0.059 Uiso 1 1 calc R . .
C1F C 0.9350(4) 0.4193(2) 0.7390(3) 0.0279(12) Uani 1 1 d . . .
H1F H 1.0017 0.4211 0.7522 0.034 Uiso 1 1 calc R . .
C2F C 0.8875(4) 0.3890(2) 0.7629(3) 0.0273(12) Uani 1 1 d . . .
C3F C 0.7893(4) 0.3874(2) 0.7438(4) 0.0302(12) Uani 1 1 d . . .
C4F C 0.7379(4) 0.4144(2) 0.7008(3) 0.0293(12) Uani 1 1 d . . .
C5F C 0.7922(4) 0.4435(2) 0.6794(3) 0.0260(12) Uani 1 1 d . . .
C6F C 0.8894(4) 0.4472(2) 0.6965(4) 0.0294(12) Uani 1 1 d . . .
C7F C 0.6335(4) 0.4119(2) 0.6815(4) 0.0402(14) Uani 1 1 d . . .
H7F1 H 0.5984 0.4234 0.7281 0.060 Uiso 1 1 calc R . .
H7F2 H 0.6147 0.3871 0.6778 0.060 Uiso 1 1 calc R . .
H7F3 H 0.6185 0.4236 0.6259 0.060 Uiso 1 1 calc R . .
C8F C 0.9379(4) 0.3589(2) 0.8095(4) 0.0297(12) Uani 1 1 d . . .
H8F H 0.8993 0.3373 0.7966 0.036 Uiso 1 1 calc R . .
C9F C 1.0380(4) 0.3518(2) 0.7772(4) 0.0360(14) Uani 1 1 d . . .
H9F1 H 1.0785 0.3727 0.7892 0.043 Uiso 1 1 calc R . .
H9F2 H 1.0659 0.3317 0.8104 0.043 Uiso 1 1 calc R . .
C10F C 1.0407(5) 0.3434(2) 0.6811(4) 0.0444(16) Uani 1 1 d . . .
H10K H 0.9948 0.3241 0.6679 0.053 Uiso 1 1 calc R . .
H10L H 1.0194 0.3644 0.6476 0.053 Uiso 1 1 calc R . .
C11F C 1.1383(6) 0.3326(3) 0.6513(6) 0.088(3) Uani 1 1 d . . .
H11P H 1.1851 0.3508 0.6678 0.132 Uiso 1 1 calc R . .
H11Q H 1.1366 0.3297 0.5878 0.132 Uiso 1 1 calc R . .
H11R H 1.1566 0.3102 0.6789 0.132 Uiso 1 1 calc R . .
C12F C 0.6157(4) 0.3180(2) 0.8550(5) 0.0419(15) Uani 1 1 d . . .
C13F C 0.5728(6) 0.3070(3) 0.9305(5) 0.065(2) Uani 1 1 d . . .
H13F H 0.5889 0.3182 0.9843 0.077 Uiso 1 1 calc R . .
C14F C 0.5055(7) 0.2793(3) 0.9284(8) 0.083(3) Uani 1 1 d . . .
H14F H 0.4740 0.2727 0.9801 0.100 Uiso 1 1 calc R . .
C15F C 0.4861(7) 0.2626(3) 0.8550(9) 0.091(3) Uani 1 1 d . . .
H15F H 0.4443 0.2428 0.8548 0.110 Uiso 1 1 calc R . .
C16F C 0.5281(7) 0.2740(3) 0.7744(9) 0.103(4) Uani 1 1 d . . .
H16F H 0.5114 0.2629 0.7207 0.124 Uiso 1 1 calc R . .
C17F C 0.5923(6) 0.3012(3) 0.7776(6) 0.071(3) Uani 1 1 d . . .
H17F H 0.6215 0.3086 0.7255 0.085 Uiso 1 1 calc R . .
C1G C 1.0081(4) 0.3832(2) 0.9513(3) 0.0284(12) Uani 1 1 d . . .
H1G H 1.0589 0.3927 0.9187 0.034 Uiso 1 1 calc R . .
C2G C 1.0079(4) 0.3885(2) 1.0408(4) 0.0348(13) Uani 1 1 d . . .
C3G C 0.9302(4) 0.3750(2) 1.0854(4) 0.0331(13) Uani 1 1 d . . .
C4G C 0.8543(4) 0.3576(2) 1.0456(4) 0.0366(14) Uani 1 1 d . . .
C5G C 0.8600(4) 0.3534(2) 0.9563(4) 0.0329(13) Uani 1 1 d . . .
C6G C 0.9360(4) 0.3645(2) 0.9083(4) 0.0295(12) Uani 1 1 d . . .
C7G C 0.7691(5) 0.3441(2) 1.0945(4) 0.0428(15) Uani 1 1 d . . .
H7G1 H 0.7865 0.3418 1.1565 0.064 Uiso 1 1 calc R . .
H7G2 H 0.7498 0.3210 1.0712 0.064 Uiso 1 1 calc R . .
H7G3 H 0.7158 0.3607 1.0874 0.064 Uiso 1 1 calc R . .
C8G C 1.0878(4) 0.4087(2) 1.0889(4) 0.0321(13) Uani 1 1 d . . .
H8G H 1.0908 0.4000 1.1504 0.039 Uiso 1 1 calc R . .
C9G C 1.1862(4) 0.4021(2) 1.0496(4) 0.0389(14) Uani 1 1 d . . .
H9G1 H 1.1944 0.3764 1.0415 0.047 Uiso 1 1 calc R . .
H9G2 H 1.1871 0.4132 0.9913 0.047 Uiso 1 1 calc R . .
C10G C 1.2716(5) 0.4161(3) 1.1042(5) 0.0510(17) Uani 1 1 d . . .
H10M H 1.2630 0.4417 1.1137 0.061 Uiso 1 1 calc R . .
H10N H 1.2723 0.4045 1.1620 0.061 Uiso 1 1 calc R . .
C11G C 1.3610(7) 0.4104(4) 1.0652(8) 0.105(4) Uani 1 1 d . . .
H11S H 1.3767 0.3853 1.0674 0.158 Uiso 1 1 calc R . .
H11T H 1.4108 0.4239 1.0968 0.158 Uiso 1 1 calc R . .
H11U H 1.3574 0.4183 1.0043 0.158 Uiso 1 1 calc R . .
C12G C 0.8829(5) 0.3993(2) 1.3333(4) 0.0382(14) Uani 1 1 d . . .
C13G C 0.9533(5) 0.3794(2) 1.3737(4) 0.0392(14) Uani 1 1 d . . .
H13G H 1.0068 0.3715 1.3421 0.047 Uiso 1 1 calc R . .
C14G C 0.9452(6) 0.3709(2) 1.4627(4) 0.0481(17) Uani 1 1 d . . .
H14G H 0.9938 0.3574 1.4916 0.058 Uiso 1 1 calc R . .
C15G C 0.8679(6) 0.3820(2) 1.5068(4) 0.0496(18) Uani 1 1 d . . .
H15G H 0.8632 0.3763 1.5668 0.060 Uiso 1 1 calc R . .
C16G C 0.7965(6) 0.4013(3) 1.4670(5) 0.058(2) Uani 1 1 d . . .
H16G H 0.7432 0.4091 1.4992 0.069 Uiso 1 1 calc R . .
C17G C 0.8025(5) 0.4095(2) 1.3779(4) 0.0503(17) Uani 1 1 d . . .
H17G H 0.7520 0.4218 1.3487 0.060 Uiso 1 1 calc R . .
C1H C 1.0841(4) 0.4708(2) 1.0254(4) 0.0309(12) Uani 1 1 d . . .
H1H H 1.1213 0.4624 0.9789 0.037 Uiso 1 1 calc R . .
C2H C 1.0560(4) 0.5061(2) 1.0252(4) 0.0333(13) Uani 1 1 d . . .
C3H C 0.9982(5) 0.5168(2) 1.0935(4) 0.0355(14) Uani 1 1 d . . .
C4H C 0.9713(5) 0.4954(2) 1.1596(4) 0.0389(14) Uani 1 1 d . . .
C5H C 1.0039(5) 0.4609(2) 1.1570(4) 0.0379(14) Uani 1 1 d . . .
C6H C 1.0594(4) 0.4476(2) 1.0914(4) 0.0308(13) Uani 1 1 d . . .
C7H C 0.9113(5) 0.5077(2) 1.2364(4) 0.0511(17) Uani 1 1 d . . .
H7H1 H 0.9183 0.5332 1.2437 0.077 Uiso 1 1 calc R . .
H7H2 H 0.9335 0.4957 1.2898 0.077 Uiso 1 1 calc R . .
H7H3 H 0.8437 0.5019 1.2247 0.077 Uiso 1 1 calc R . .
C8H C 1.0840(4) 0.5322(2) 0.9544(4) 0.0342(13) Uani 1 1 d . . .
H8H H 1.0817 0.5561 0.9815 0.041 Uiso 1 1 calc R . .
C9H C 1.1861(5) 0.5270(2) 0.9249(4) 0.0448(16) Uani 1 1 d . . .
H9H1 H 1.1914 0.5033 0.8985 0.054 Uiso 1 1 calc R . .
H9H2 H 1.1991 0.5446 0.8788 0.054 Uiso 1 1 calc R . .
C10H C 1.2607(5) 0.5305(3) 0.9944(5) 0.0561(19) Uani 1 1 d . . .
H10O H 1.3242 0.5283 0.9677 0.067 Uiso 1 1 calc R . .
H10P H 1.2539 0.5106 1.0355 0.067 Uiso 1 1 calc R . .
C11H C 1.2587(7) 0.5640(3) 1.0449(7) 0.092(3) Uani 1 1 d . . .
H11V H 1.2787 0.5836 1.0078 0.138 Uiso 1 1 calc R . .
H11W H 1.3026 0.5622 1.0956 0.138 Uiso 1 1 calc R . .
H11$ H 1.1936 0.5683 1.0647 0.138 Uiso 1 1 calc R . .
C12H C 0.8543(4) 0.6076(2) 1.0918(4) 0.0387(14) Uani 1 1 d . . .
C13H C 0.8093(6) 0.6337(2) 1.0442(5) 0.0566(19) Uani 1 1 d . . .
H13H H 0.7962 0.6304 0.9837 0.068 Uiso 1 1 calc R . .
C14H C 0.7834(6) 0.6644(3) 1.0840(6) 0.070(2) Uani 1 1 d . . .
H14H H 0.7532 0.6827 1.0510 0.084 Uiso 1 1 calc R . .
C15H C 0.8015(6) 0.6687(3) 1.1726(6) 0.064(2) Uani 1 1 d . . .
H15H H 0.7848 0.6903 1.1996 0.077 Uiso 1 1 calc R . .
C16H C 0.8431(6) 0.6424(3) 1.2220(5) 0.060(2) Uani 1 1 d . . .
H16H H 0.8542 0.6452 1.2829 0.072 Uiso 1 1 calc R . .
C17H C 0.8679(5) 0.6119(3) 1.1804(5) 0.0523(18) Uani 1 1 d . . .
H17H H 0.8954 0.5932 1.2137 0.063 Uiso 1 1 calc R . .
O1S O 0.3091(5) 0.4681(2) 0.6656(5) 0.109(3) Uani 1 1 d . . .
C1S C 0.3928(8) 0.4803(4) 0.7145(11) 0.142(6) Uani 1 1 d . . .
H1S1 H 0.4232 0.4995 0.6827 0.213 Uiso 1 1 calc R . .
H1S2 H 0.4382 0.4608 0.7223 0.213 Uiso 1 1 calc R . .
H1S3 H 0.3734 0.4889 0.7717 0.213 Uiso 1 1 calc R . .
O1W O 0.6095 0.7823 0.8569 0.218(6) Uiso 1 1 d . . .
O2W O 0.7104 0.6760 0.8308 0.166(4) Uiso 1 1 d . . .
O3W O 0.4252 0.3602 0.6135 0.277(8) Uiso 1 1 d . . .
O4W O 0.6489 0.7277 0.9482 0.253(7) Uiso 1 1 d . . .
O5W O 0.3613 0.3740 0.7955 0.262(7) Uiso 1 1 d . . .
O6W O 0.3551 0.4168 0.5505 0.272(8) Uiso 1 1 d . . .
O7W O 0.6772 0.7724 0.6650 0.290(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O3A 1.464(4) . ?
P1A O1A 1.579(4) . ?
P1A O2A 1.597(4) . ?
P1A C12A 1.759(6) . ?
O1A C3A 1.409(7) . ?
O2A C5B 1.418(7) . ?
P1B O3B 1.458(5) . ?
P1B O2B 1.590(4) . ?
P1B O1B 1.595(4) . ?
P1B C12B 1.769(6) . ?
O1B C3B 1.401(7) . ?
O2B C5C 1.424(7) . ?
P1C O3C 1.465(4) . ?
P1C O2C 1.583(4) . ?
P1C O1C 1.592(4) . ?
P1C C12C 1.752(6) . ?
O1C C3C 1.396(7) . ?
O2C C5D 1.444(7) . ?
P1D O3D 1.460(5) . ?
P1D O2D 1.586(4) . ?
P1D O1D 1.589(5) . ?
P1D C12D 1.773(6) . ?
O1D C3D 1.421(7) . ?
O2D C5A 1.422(6) . ?
P1E O3E 1.471(4) . ?
P1E O2E 1.576(4) . ?
P1E O1E 1.580(4) . ?
P1E C12E 1.766(6) . ?
O1E C3E 1.436(7) . ?
O2E C5F 1.425(6) . ?
P1F O3F 1.464(4) . ?
P1F O2F 1.578(4) . ?
P1F O1F 1.595(4) . ?
P1F C12F 1.768(6) . ?
O1F C3F 1.403(6) . ?
O2F C5G 1.421(7) . ?
P1G O3G 1.463(5) . ?
P1G O2G 1.574(5) . ?
P1G O1G 1.597(4) . ?
P1G C12G 1.763(6) . ?
O1G C3G 1.414(7) . ?
O2G C5H 1.431(7) . ?
P1H O3H 1.460(5) . ?
P1H O1H 1.594(4) . ?
P1H O2H 1.594(4) . ?
P1H C12H 1.783(6) . ?
O1H C3H 1.427(7) . ?
O2H C5E 1.421(6) . ?
N1X C2X 1.487(8) . ?
N1X C1X 1.514(8) . ?
N1X H1N1 0.9200 . ?
N1X H1N2 0.9200 . ?
O1X C4X 1.439(7) . ?
O1X H1X 0.8400 . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
C2X C4X 1.490(9) . ?
C2X C3X 1.509(11) . ?
C2X H2X 1.0000 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
C4X C5X 1.508(9) . ?
C4X H4X 1.0000 . ?
C5X C6X 1.376(9) . ?
C5X C10X 1.388(10) . ?
C6X C7X 1.364(11) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.364(12) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.381(13) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.389(11) . ?
C9X H9X 0.9500 . ?
C10X H10X 0.9500 . ?
N1Y C1Y 1.482(8) . ?
N1Y C2Y 1.510(8) . ?
N1Y H1N3 0.9200 . ?
N1Y H1N4 0.9200 . ?
O1Y C4Y 1.411(7) . ?
O1Y H1Y 0.8400 . ?
C1Y H1Y1 0.9800 . ?
C1Y H1Y2 0.9800 . ?
C1Y H1Y3 0.9800 . ?
C2Y C3Y 1.471(9) . ?
C2Y C4Y 1.531(9) . ?
C2Y H2Y 1.0000 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 0.9800 . ?
C4Y C5Y 1.517(9) . ?
C4Y H4Y 1.0000 . ?
C5Y C6Y 1.345(11) . ?
C5Y C10Y 1.381(13) . ?
C6Y C7Y 1.287(14) . ?
C6Y H6Y 0.9500 . ?
C7Y C8Y 1.25(3) . ?
C7Y H7Y 0.9500 . ?
C8Y C9Y 1.24(3) . ?
C8Y H8Y 0.9500 . ?
C9Y C10Y 1.57(2) . ?
C9Y H9Y 0.9500 . ?
C10Y H10Y 0.9500 . ?
C1A C2A 1.396(8) . ?
C1A C6A 1.413(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.401(8) . ?
C2A C8A 1.506(8) . ?
C3A C4A 1.402(8) . ?
C4A C5A 1.386(9) . ?
C4A C7A 1.498(9) . ?
C5A C6A 1.376(9) . ?
C6A C8D 1.521(9) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C6B 1.520(8) . ?
C8A C9A 1.539(8) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.506(8) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.494(10) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.374(12) . ?
C12A C17A 1.382(10) . ?
C13A C14A 1.362(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.346(17) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.369(17) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.351(14) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C1B C6B 1.392(8) . ?
C1B C2B 1.404(8) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.400(8) . ?
C2B C8B 1.508(8) . ?
C3B C4B 1.402(8) . ?
C4B C5B 1.377(8) . ?
C4B C7B 1.506(8) . ?
C5B C6B 1.405(8) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.519(8) . ?
C8B C6C 1.549(8) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.522(8) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.493(10) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C17B 1.354(10) . ?
C12B C13B 1.403(10) . ?
C13B C14B 1.358(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.336(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.368(13) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.398(12) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C1C C2C 1.378(8) . ?
C1C C6C 1.407(8) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.391(8) . ?
C2C C8C 1.522(8) . ?
C3C C4C 1.392(9) . ?
C4C C5C 1.395(8) . ?
C4C C7C 1.527(9) . ?
C5C C6C 1.375(8) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C6D 1.515(8) . ?
C8C C9C 1.537(9) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.541(10) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.522(12) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C17C 1.378(9) . ?
C12C C13C 1.400(9) . ?
C13C C14C 1.394(10) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.353(11) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.387(11) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.407(10) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C1D C2D 1.393(8) . ?
C1D C6D 1.404(8) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.390(8) . ?
C2D C8D 1.536(8) . ?
C3D C4D 1.355(8) . ?
C4D C5D 1.394(8) . ?
C4D C7D 1.526(8) . ?
C5D C6D 1.364(8) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D C9D 1.518(9) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.512(10) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.41(2) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D C17D 1.390(9) . ?
C12D C13D 1.385(10) . ?
C13D C14D 1.362(9) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.371(11) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.398(11) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.371(10) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
C1E C2E 1.377(8) . ?
C1E C6E 1.414(8) . ?
C1E H1E 0.9500 . ?
C2E C3E 1.393(8) . ?
C2E C8E 1.495(8) . ?
C3E C4E 1.360(8) . ?
C4E C5E 1.391(8) . ?
C4E C7E 1.514(8) . ?
C5E C6E 1.374(8) . ?
C6E C8H 1.526(8) . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C8E C9E 1.543(8) . ?
C8E C6F 1.551(7) . ?
C8E H8E 1.0000 . ?
C9E C10E 1.544(9) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.517(10) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E H11M 0.9800 . ?
C11E H11N 0.9800 . ?
C11E H11O 0.9800 . ?
C12E C13E 1.362(9) . ?
C12E C17E 1.397(9) . ?
C13E C14E 1.396(10) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.373(12) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.349(11) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.374(9) . ?
C16E H16E 0.9500 . ?
C17E H17E 0.9500 . ?
C1F C2F 1.378(8) . ?
C1F C6F 1.391(8) . ?
C1F H1F 0.9500 . ?
C2F C3F 1.396(8) . ?
C2F C8F 1.512(8) . ?
C3F C4F 1.404(8) . ?
C4F C5F 1.384(7) . ?
C4F C7F 1.483(8) . ?
C5F C6F 1.383(8) . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C8F C9F 1.518(8) . ?
C8F C6G 1.532(8) . ?
C8F H8F 1.0000 . ?
C9F C10F 1.509(9) . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C10F C11F 1.504(10) . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
C11F H11P 0.9800 . ?
C11F H11Q 0.9800 . ?
C11F H11R 0.9800 . ?
C12F C13F 1.382(10) . ?
C12F C17F 1.381(10) . ?
C13F C14F 1.410(12) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.315(14) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.447(16) . ?
C15F H15F 0.9500 . ?
C16F C17F 1.366(11) . ?
C16F H16F 0.9500 . ?
C17F H17F 0.9500 . ?
C1G C6G 1.386(8) . ?
C1G C2G 1.387(8) . ?
C1G H1G 0.9500 . ?
C2G C3G 1.394(8) . ?
C2G C8G 1.530(8) . ?
C3G C4G 1.378(8) . ?
C4G C5G 1.385(8) . ?
C4G C7G 1.511(8) . ?
C5G C6G 1.372(8) . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G C6H 1.526(8) . ?
C8G C9G 1.534(8) . ?
C8G H8G 1.0000 . ?
C9G C10G 1.535(9) . ?
C9G H9G1 0.9900 . ?
C9G H9G2 0.9900 . ?
C10G C11G 1.414(12) . ?
C10G H10M 0.9900 . ?
C10G H10N 0.9900 . ?
C11G H11S 0.9800 . ?
C11G H11T 0.9800 . ?
C11G H11U 0.9800 . ?
C12G C13G 1.376(9) . ?
C12G C17G 1.383(9) . ?
C13G C14G 1.410(9) . ?
C13G H13G 0.9500 . ?
C14G C15G 1.356(10) . ?
C14G H14G 0.9500 . ?
C15G C16G 1.368(11) . ?
C15G H15G 0.9500 . ?
C16G C17G 1.406(10) . ?
C16G H16G 0.9500 . ?
C17G H17G 0.9500 . ?
C1H C6H 1.393(8) . ?
C1H C2H 1.395(8) . ?
C1H H1H 0.9500 . ?
C2H C3H 1.399(8) . ?
C2H C8H 1.525(8) . ?
C3H C4H 1.362(8) . ?
C4H C5H 1.384(9) . ?
C4H C7H 1.536(9) . ?
C5H C6H 1.383(8) . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H C9H 1.520(9) . ?
C8H H8H 1.0000 . ?
C9H C10H 1.477(10) . ?
C9H H9H1 0.9900 . ?
C9H H9H2 0.9900 . ?
C10H C11H 1.490(12) . ?
C10H H10O 0.9900 . ?
C10H H10P 0.9900 . ?
C11H H11V 0.9800 . ?
C11H H11W 0.9800 . ?
C11H H11$ 0.9800 . ?
C12H C13H 1.372(10) . ?
C12H C17H 1.379(9) . ?
C13H C14H 1.369(10) . ?
C13H H13H 0.9500 . ?
C14H C15H 1.386(12) . ?
C14H H14H 0.9500 . ?
C15H C16H 1.376(12) . ?
C15H H15H 0.9500 . ?
C16H C17H 1.368(10) . ?
C16H H16H 0.9500 . ?
C17H H17H 0.9500 . ?
O1S C1S 1.447(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
O3A P1A O1A 113.6(2) . . ?
O3A P1A O2A 112.8(2) . . ?
O1A P1A O2A 106.6(2) . . ?
O3A P1A C12A 117.4(3) . . ?
O1A P1A C12A 101.5(3) . . ?
O2A P1A C12A 103.7(3) . . ?
C3A O1A P1A 122.7(3) . . ?
C5B O2A P1A 119.7(3) . . ?
O3B P1B O2B 113.5(3) . . ?
O3B P1B O1B 113.7(2) . . ?
O2B P1B O1B 105.9(2) . . ?
O3B P1B C12B 117.1(3) . . ?
O2B P1B C12B 101.6(3) . . ?
O1B P1B C12B 103.6(3) . . ?
C3B O1B P1B 119.9(3) . . ?
C5C O2B P1B 120.3(4) . . ?
O3C P1C O2C 113.1(3) . . ?
O3C P1C O1C 112.2(3) . . ?
O2C P1C O1C 106.2(2) . . ?
O3C P1C C12C 117.0(3) . . ?
O2C P1C C12C 103.2(3) . . ?
O1C P1C C12C 104.0(2) . . ?
C3C O1C P1C 120.3(3) . . ?
C5D O2C P1C 119.0(4) . . ?
O3D P1D O2D 113.2(3) . . ?
O3D P1D O1D 114.3(3) . . ?
O2D P1D O1D 105.7(2) . . ?
O3D P1D C12D 118.7(3) . . ?
O2D P1D C12D 102.4(3) . . ?
O1D P1D C12D 100.8(3) . . ?
C3D O1D P1D 122.7(4) . . ?
C5A O2D P1D 120.0(4) . . ?
O3E P1E O2E 113.6(2) . . ?
O3E P1E O1E 112.9(2) . . ?
O2E P1E O1E 106.1(2) . . ?
O3E P1E C12E 117.4(3) . . ?
O2E P1E C12E 102.1(3) . . ?
O1E P1E C12E 103.5(2) . . ?
C3E O1E P1E 120.4(3) . . ?
C5F O2E P1E 120.5(3) . . ?
O3F P1F O2F 113.5(3) . . ?
O3F P1F O1F 113.5(2) . . ?
O2F P1F O1F 105.4(2) . . ?
O3F P1F C12F 118.0(3) . . ?
O2F P1F C12F 100.6(3) . . ?
O1F P1F C12F 104.2(3) . . ?
C3F O1F P1F 120.0(3) . . ?
C5G O2F P1F 122.0(4) . . ?
O3G P1G O2G 113.6(3) . . ?
O3G P1G O1G 114.3(3) . . ?
O2G P1G O1G 105.4(2) . . ?
O3G P1G C12G 116.5(3) . . ?
O2G P1G C12G 102.4(3) . . ?
O1G P1G C12G 103.1(3) . . ?
C3G O1G P1G 120.7(4) . . ?
C5H O2G P1G 122.0(4) . . ?
O3H P1H O1H 113.3(3) . . ?
O3H P1H O2H 113.4(2) . . ?
O1H P1H O2H 105.5(2) . . ?
O3H P1H C12H 118.4(3) . . ?
O1H P1H C12H 102.1(3) . . ?
O2H P1H C12H 102.6(3) . . ?
C3H O1H P1H 120.0(4) . . ?
C5E O2H P1H 118.8(3) . . ?
C2X N1X C1X 115.8(5) . . ?
C2X N1X H1N1 108.3 . . ?
C1X N1X H1N1 108.3 . . ?
C2X N1X H1N2 108.3 . . ?
C1X N1X H1N2 108.3 . . ?
H1N1 N1X H1N2 107.4 . . ?
C4X O1X H1X 109.5 . . ?
N1X C1X H1X1 109.5 . . ?
N1X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
N1X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
N1X C2X C4X 111.4(5) . . ?
N1X C2X C3X 105.9(6) . . ?
C4X C2X C3X 113.2(6) . . ?
N1X C2X H2X 108.7 . . ?
C4X C2X H2X 108.7 . . ?
C3X C2X H2X 108.7 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
O1X C4X C2X 106.2(5) . . ?
O1X C4X C5X 111.7(5) . . ?
C2X C4X C5X 113.3(5) . . ?
O1X C4X H4X 108.5 . . ?
C2X C4X H4X 108.5 . . ?
C5X C4X H4X 108.5 . . ?
C6X C5X C10X 120.7(6) . . ?
C6X C5X C4X 121.2(6) . . ?
C10X C5X C4X 118.0(6) . . ?
C7X C6X C5X 118.4(7) . . ?
C7X C6X H6X 120.8 . . ?
C5X C6X H6X 120.8 . . ?
C6X C7X C8X 122.9(8) . . ?
C6X C7X H7X 118.5 . . ?
C8X C7X H7X 118.5 . . ?
C7X C8X C9X 118.4(8) . . ?
C7X C8X H8X 120.8 . . ?
C9X C8X H8X 120.8 . . ?
C8X C9X C10X 120.4(8) . . ?
C8X C9X H9X 119.8 . . ?
C10X C9X H9X 119.8 . . ?
C9X C10X C5X 118.9(8) . . ?
C9X C10X H10X 120.5 . . ?
C5X C10X H10X 120.5 . . ?
C1Y N1Y C2Y 118.2(5) . . ?
C1Y N1Y H1N3 107.8 . . ?
C2Y N1Y H1N3 107.8 . . ?
C1Y N1Y H1N4 107.8 . . ?
C2Y N1Y H1N4 107.8 . . ?
H1N3 N1Y H1N4 107.1 . . ?
C4Y O1Y H1Y 109.5 . . ?
N1Y C1Y H1Y1 109.5 . . ?
N1Y C1Y H1Y2 109.5 . . ?
H1Y1 C1Y H1Y2 109.5 . . ?
N1Y C1Y H1Y3 109.5 . . ?
H1Y1 C1Y H1Y3 109.5 . . ?
H1Y2 C1Y H1Y3 109.5 . . ?
C3Y C2Y N1Y 107.5(5) . . ?
C3Y C2Y C4Y 114.5(6) . . ?
N1Y C2Y C4Y 109.2(5) . . ?
C3Y C2Y H2Y 108.5 . . ?
N1Y C2Y H2Y 108.5 . . ?
C4Y C2Y H2Y 108.5 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
O1Y C4Y C5Y 114.1(5) . . ?
O1Y C4Y C2Y 107.0(5) . . ?
C5Y C4Y C2Y 110.5(5) . . ?
O1Y C4Y H4Y 108.4 . . ?
C5Y C4Y H4Y 108.4 . . ?
C2Y C4Y H4Y 108.4 . . ?
C6Y C5Y C10Y 115.3(9) . . ?
C6Y C5Y C4Y 123.5(7) . . ?
C10Y C5Y C4Y 121.2(8) . . ?
C7Y C6Y C5Y 125.2(11) . . ?
C7Y C6Y H6Y 117.4 . . ?
C5Y C6Y H6Y 117.4 . . ?
C8Y C7Y C6Y 125.5(17) . . ?
C8Y C7Y H7Y 117.2 . . ?
C6Y C7Y H7Y 117.2 . . ?
C9Y C8Y C7Y 117.6(18) . . ?
C9Y C8Y H8Y 121.2 . . ?
C7Y C8Y H8Y 121.2 . . ?
C8Y C9Y C10Y 123.1(15) . . ?
C8Y C9Y H9Y 118.4 . . ?
C10Y C9Y H9Y 118.4 . . ?
C5Y C10Y C9Y 112.9(12) . . ?
C5Y C10Y H10Y 123.6 . . ?
C9Y C10Y H10Y 123.6 . . ?
C2A C1A C6A 121.8(5) . . ?
C2A C1A H1A 119.1 . . ?
C6A C1A H1A 119.1 . . ?
C3A C2A C1A 117.0(5) . . ?
C3A C2A C8A 120.4(5) . . ?
C1A C2A C8A 122.6(5) . . ?
C2A C3A C4A 123.8(6) . . ?
C2A C3A O1A 118.8(5) . . ?
C4A C3A O1A 117.3(5) . . ?
C5A C4A C3A 115.4(5) . . ?
C5A C4A C7A 122.6(5) . . ?
C3A C4A C7A 121.9(6) . . ?
C6A C5A C4A 124.9(5) . . ?
C6A C5A O2D 118.6(5) . . ?
C4A C5A O2D 116.4(5) . . ?
C5A C6A C1A 117.1(5) . . ?
C5A C6A C8D 122.5(5) . . ?
C1A C6A C8D 120.4(5) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2A C8A C6B 108.4(4) . . ?
C2A C8A C9A 112.7(5) . . ?
C6B C8A C9A 113.3(5) . . ?
C2A C8A H8A 107.4 . . ?
C6B C8A H8A 107.4 . . ?
C9A C8A H8A 107.4 . . ?
C10A C9A C8A 113.0(5) . . ?
C10A C9A H9A1 109.0 . . ?
C8A C9A H9A1 109.0 . . ?
C10A C9A H9A2 109.0 . . ?
C8A C9A H9A2 109.0 . . ?
H9A1 C9A H9A2 107.8 . . ?
C11A C10A C9A 113.2(6) . . ?
C11A C10A H10A 108.9 . . ?
C9A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C9A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 115.9(7) . . ?
C13A C12A P1A 122.9(6) . . ?
C17A C12A P1A 121.0(6) . . ?
C12A C13A C14A 120.5(11) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C15A C14A C13A 122.3(11) . . ?
C15A C14A H14A 118.8 . . ?
C13A C14A H14A 118.8 . . ?
C14A C15A C16A 118.1(9) . . ?
C14A C15A H15A 121.0 . . ?
C16A C15A H15A 121.0 . . ?
C17A C16A C15A 119.6(11) . . ?
C17A C16A H16A 120.2 . . ?
C15A C16A H16A 120.2 . . ?
C16A C17A C12A 122.9(10) . . ?
C16A C17A H17A 118.5 . . ?
C12A C17A H17A 118.5 . . ?
C6B C1B C2B 123.2(5) . . ?
C6B C1B H1B 118.4 . . ?
C2B C1B H1B 118.4 . . ?
C3B C2B C1B 116.1(5) . . ?
C3B C2B C8B 121.8(5) . . ?
C1B C2B C8B 122.1(5) . . ?
C4B C3B C2B 124.3(5) . . ?
C4B C3B O1B 117.3(5) . . ?
C2B C3B O1B 118.4(5) . . ?
C5B C4B C3B 115.3(5) . . ?
C5B C4B C7B 123.3(5) . . ?
C3B C4B C7B 121.3(5) . . ?
C4B C5B C6B 124.9(5) . . ?
C4B C5B O2A 116.7(5) . . ?
C6B C5B O2A 118.3(5) . . ?
C1B C6B C5B 116.2(5) . . ?
C1B C6B C8A 122.1(5) . . ?
C5B C6B C8A 121.7(5) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C2B C8B C9B 113.7(5) . . ?
C2B C8B C6C 109.6(4) . . ?
C9B C8B C6C 113.1(5) . . ?
C2B C8B H8B 106.7 . . ?
C9B C8B H8B 106.7 . . ?
C6C C8B H8B 106.7 . . ?
C10B C9B C8B 113.2(5) . . ?
C10B C9B H9B1 108.9 . . ?
C8B C9B H9B1 108.9 . . ?
C10B C9B H9B2 108.9 . . ?
C8B C9B H9B2 108.9 . . ?
H9B1 C9B H9B2 107.8 . . ?
C11B C10B C9B 116.2(6) . . ?
C11B C10B H10C 108.2 . . ?
C9B C10B H10C 108.2 . . ?
C11B C10B H10D 108.2 . . ?
C9B C10B H10D 108.2 . . ?
H10C C10B H10D 107.4 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C17B C12B C13B 118.4(7) . . ?
C17B C12B P1B 122.9(6) . . ?
C13B C12B P1B 118.6(5) . . ?
C14B C13B C12B 121.3(7) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C15B C14B C13B 120.3(8) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C14B C15B C16B 119.8(8) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B C17B 121.0(9) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B H16B 119.5 . . ?
C12B C17B C16B 119.2(8) . . ?
C12B C17B H17B 120.4 . . ?
C16B C17B H17B 120.4 . . ?
C2C C1C C6C 121.1(6) . . ?
C2C C1C H1C 119.5 . . ?
C6C C1C H1C 119.5 . . ?
C1C C2C C3C 118.7(5) . . ?
C1C C2C C8C 121.7(5) . . ?
C3C C2C C8C 119.6(5) . . ?
C2C C3C O1C 120.3(5) . . ?
C2C C3C C4C 123.0(5) . . ?
O1C C3C C4C 116.7(5) . . ?
C5C C4C C3C 115.5(5) . . ?
C5C C4C C7C 121.7(6) . . ?
C3C C4C C7C 122.9(6) . . ?
C6C C5C C4C 124.3(6) . . ?
C6C C5C O2B 119.3(5) . . ?
C4C C5C O2B 116.3(5) . . ?
C5C C6C C1C 117.4(5) . . ?
C5C C6C C8B 120.2(5) . . ?
C1C C6C C8B 122.4(5) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C6D C8C C2C 109.7(5) . . ?
C6D C8C C9C 114.4(5) . . ?
C2C C8C C9C 113.6(5) . . ?
C6D C8C H8C 106.2 . . ?
C2C C8C H8C 106.2 . . ?
C9C C8C H8C 106.2 . . ?
C8C C9C C10C 112.8(5) . . ?
C8C C9C H9C1 109.0 . . ?
C10C C9C H9C1 109.0 . . ?
C8C C9C H9C2 109.0 . . ?
C10C C9C H9C2 109.0 . . ?
H9C1 C9C H9C2 107.8 . . ?
C11C C10C C9C 114.8(7) . . ?
C11C C10C H10E 108.6 . . ?
C9C C10C H10E 108.6 . . ?
C11C C10C H10F 108.6 . . ?
C9C C10C H10F 108.6 . . ?
H10E C10C H10F 107.5 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C17C C12C C13C 119.0(6) . . ?
C17C C12C P1C 119.5(5) . . ?
C13C C12C P1C 121.3(5) . . ?
C14C C13C C12C 118.9(7) . . ?
C14C C13C H13C 120.5 . . ?
C12C C13C H13C 120.5 . . ?
C15C C14C C13C 122.0(8) . . ?
C15C C14C H14C 119.0 . . ?
C13C C14C H14C 119.0 . . ?
C14C C15C C16C 120.0(7) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C C17C 118.8(7) . . ?
C15C C16C H16C 120.6 . . ?
C17C C16C H16C 120.6 . . ?
C12C C17C C16C 121.1(7) . . ?
C12C C17C H17C 119.4 . . ?
C16C C17C H17C 119.4 . . ?
C2D C1D C6D 121.5(6) . . ?
C2D C1D H1D 119.2 . . ?
C6D C1D H1D 119.2 . . ?
C3D C2D C1D 116.7(5) . . ?
C3D C2D C8D 121.5(5) . . ?
C1D C2D C8D 121.7(5) . . ?
C4D C3D C2D 124.6(5) . . ?
C4D C3D O1D 116.9(5) . . ?
C2D C3D O1D 118.4(5) . . ?
C3D C4D C5D 115.7(5) . . ?
C3D C4D C7D 123.4(6) . . ?
C5D C4D C7D 120.8(5) . . ?
C6D C5D C4D 124.3(5) . . ?
C6D C5D O2C 118.4(5) . . ?
C4D C5D O2C 117.0(5) . . ?
C5D C6D C1D 117.0(5) . . ?
C5D C6D C8C 123.0(5) . . ?
C1D C6D C8C 120.0(5) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C6A C8D C9D 113.4(5) . . ?
C6A C8D C2D 109.9(5) . . ?
C9D C8D C2D 113.5(5) . . ?
C6A C8D H8D 106.5 . . ?
C9D C8D H8D 106.5 . . ?
C2D C8D H8D 106.5 . . ?
C10D C9D C8D 116.1(6) . . ?
C10D C9D H9D1 108.3 . . ?
C8D C9D H9D1 108.3 . . ?
C10D C9D H9D2 108.3 . . ?
C8D C9D H9D2 108.3 . . ?
H9D1 C9D H9D2 107.4 . . ?
C11D C10D C9D 112.4(12) . . ?
C11D C10D H10G 109.1 . . ?
C9D C10D H10G 109.1 . . ?
C11D C10D H10H 109.1 . . ?
C9D C10D H10H 109.1 . . ?
H10G C10D H10H 107.8 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C17D C12D C13D 120.5(6) . . ?
C17D C12D P1D 118.6(5) . . ?
C13D C12D P1D 120.8(5) . . ?
C14D C13D C12D 119.9(7) . . ?
C14D C13D H13D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C13D C14D C15D 120.0(7) . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C14D C15D C16D 120.9(7) . . ?
C14D C15D H15D 119.5 . . ?
C16D C15D H15D 119.5 . . ?
C17D C16D C15D 119.1(7) . . ?
C17D C16D H16D 120.5 . . ?
C15D C16D H16D 120.5 . . ?
C16D C17D C12D 119.6(7) . . ?
C16D C17D H17D 120.2 . . ?
C12D C17D H17D 120.2 . . ?
C2E C1E C6E 122.5(5) . . ?
C2E C1E H1E 118.7 . . ?
C6E C1E H1E 118.7 . . ?
C1E C2E C3E 116.6(5) . . ?
C1E C2E C8E 121.7(5) . . ?
C3E C2E C8E 121.6(5) . . ?
C4E C3E C2E 124.4(5) . . ?
C4E C3E O1E 117.4(5) . . ?
C2E C3E O1E 118.2(5) . . ?
C3E C4E C5E 116.1(5) . . ?
C3E C4E C7E 122.7(5) . . ?
C5E C4E C7E 121.2(5) . . ?
C6E C5E C4E 124.1(5) . . ?
C6E C5E O2H 118.2(5) . . ?
C4E C5E O2H 117.7(5) . . ?
C5E C6E C1E 116.1(5) . . ?
C5E C6E C8H 121.3(5) . . ?
C1E C6E C8H 122.5(5) . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C2E C8E C9E 113.6(5) . . ?
C2E C8E C6F 109.5(4) . . ?
C9E C8E C6F 113.8(4) . . ?
C2E C8E H8E 106.4 . . ?
C9E C8E H8E 106.4 . . ?
C6F C8E H8E 106.4 . . ?
C8E C9E C10E 113.1(5) . . ?
C8E C9E H9E1 109.0 . . ?
C10E C9E H9E1 109.0 . . ?
C8E C9E H9E2 109.0 . . ?
C10E C9E H9E2 109.0 . . ?
H9E1 C9E H9E2 107.8 . . ?
C11E C10E C9E 114.4(6) . . ?
C11E C10E H10I 108.6 . . ?
C9E C10E H10I 108.6 . . ?
C11E C10E H10J 108.6 . . ?
C9E C10E H10J 108.6 . . ?
H10I C10E H10J 107.6 . . ?
C10E C11E H11M 109.5 . . ?
C10E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C13E C12E C17E 118.8(6) . . ?
C13E C12E P1E 122.7(5) . . ?
C17E C12E P1E 118.5(5) . . ?
C12E C13E C14E 121.8(7) . . ?
C12E C13E H13E 119.1 . . ?
C14E C13E H13E 119.1 . . ?
C15E C14E C13E 117.4(8) . . ?
C15E C14E H14E 121.3 . . ?
C13E C14E H14E 121.3 . . ?
C16E C15E C14E 122.0(7) . . ?
C16E C15E H15E 119.0 . . ?
C14E C15E H15E 119.0 . . ?
C15E C16E C17E 120.3(7) . . ?
C15E C16E H16E 119.8 . . ?
C17E C16E H16E 119.8 . . ?
C16E C17E C12E 119.6(7) . . ?
C16E C17E H17E 120.2 . . ?
C12E C17E H17E 120.2 . . ?
C2F C1F C6F 122.9(5) . . ?
C2F C1F H1F 118.6 . . ?
C6F C1F H1F 118.6 . . ?
C1F C2F C3F 117.2(5) . . ?
C1F C2F C8F 122.2(5) . . ?
C3F C2F C8F 120.6(5) . . ?
C2F C3F C4F 123.6(5) . . ?
C2F C3F O1F 120.1(5) . . ?
C4F C3F O1F 116.3(5) . . ?
C5F C4F C3F 114.7(5) . . ?
C5F C4F C7F 123.0(5) . . ?
C3F C4F C7F 122.4(5) . . ?
C4F C5F C6F 125.2(5) . . ?
C4F C5F O2E 116.7(5) . . ?
C6F C5F O2E 118.0(5) . . ?
C5F C6F C1F 116.4(5) . . ?
C5F C6F C8E 121.5(5) . . ?
C1F C6F C8E 122.0(5) . . ?
C4F C7F H7F1 109.5 . . ?
C4F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
C4F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C2F C8F C9F 113.7(5) . . ?
C2F C8F C6G 110.1(4) . . ?
C9F C8F C6G 112.8(5) . . ?
C2F C8F H8F 106.6 . . ?
C9F C8F H8F 106.6 . . ?
C6G C8F H8F 106.6 . . ?
C10F C9F C8F 113.8(5) . . ?
C10F C9F H9F1 108.8 . . ?
C8F C9F H9F1 108.8 . . ?
C10F C9F H9F2 108.8 . . ?
C8F C9F H9F2 108.8 . . ?
H9F1 C9F H9F2 107.7 . . ?
C11F C10F C9F 113.6(6) . . ?
C11F C10F H10K 108.9 . . ?
C9F C10F H10K 108.9 . . ?
C11F C10F H10L 108.9 . . ?
C9F C10F H10L 108.9 . . ?
H10K C10F H10L 107.7 . . ?
C10F C11F H11P 109.5 . . ?
C10F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C13F C12F C17F 118.8(7) . . ?
C13F C12F P1F 118.0(6) . . ?
C17F C12F P1F 123.2(5) . . ?
C12F C13F C14F 120.6(8) . . ?
C12F C13F H13F 119.7 . . ?
C14F C13F H13F 119.7 . . ?
C15F C14F C13F 120.1(9) . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 120.5(9) . . ?
C14F C15F H15F 119.7 . . ?
C16F C15F H15F 119.7 . . ?
C17F C16F C15F 118.3(10) . . ?
C17F C16F H16F 120.8 . . ?
C15F C16F H16F 120.8 . . ?
C16F C17F C12F 121.4(9) . . ?
C16F C17F H17F 119.3 . . ?
C12F C17F H17F 119.3 . . ?
C6G C1G C2G 121.7(5) . . ?
C6G C1G H1G 119.1 . . ?
C2G C1G H1G 119.1 . . ?
C1G C2G C3G 117.0(6) . . ?
C1G C2G C8G 122.1(5) . . ?
C3G C2G C8G 121.0(5) . . ?
C4G C3G C2G 123.9(6) . . ?
C4G C3G O1G 117.3(5) . . ?
C2G C3G O1G 118.7(5) . . ?
C3G C4G C5G 115.5(5) . . ?
C3G C4G C7G 123.3(5) . . ?
C5G C4G C7G 121.2(6) . . ?
C6G C5G C4G 124.1(5) . . ?
C6G C5G O2F 119.7(5) . . ?
C4G C5G O2F 116.1(5) . . ?
C5G C6G C1G 117.6(5) . . ?
C5G C6G C8F 121.5(5) . . ?
C1G C6G C8F 120.7(5) . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C6H C8G C2G 108.1(4) . . ?
C6H C8G C9G 113.8(5) . . ?
C2G C8G C9G 112.1(5) . . ?
C6H C8G H8G 107.5 . . ?
C2G C8G H8G 107.5 . . ?
C9G C8G H8G 107.5 . . ?
C10G C9G C8G 114.8(5) . . ?
C10G C9G H9G1 108.6 . . ?
C8G C9G H9G1 108.6 . . ?
C10G C9G H9G2 108.6 . . ?
C8G C9G H9G2 108.6 . . ?
H9G1 C9G H9G2 107.5 . . ?
C11G C10G C9G 113.4(7) . . ?
C11G C10G H10M 108.9 . . ?
C9G C10G H10M 108.9 . . ?
C11G C10G H10N 108.9 . . ?
C9G C10G H10N 108.9 . . ?
H10M C10G H10N 107.7 . . ?
C10G C11G H11S 109.5 . . ?
C10G C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10G C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C13G C12G C17G 120.6(6) . . ?
C13G C12G P1G 120.9(5) . . ?
C17G C12G P1G 118.5(5) . . ?
C12G C13G C14G 119.3(6) . . ?
C12G C13G H13G 120.4 . . ?
C14G C13G H13G 120.4 . . ?
C15G C14G C13G 119.8(7) . . ?
C15G C14G H14G 120.1 . . ?
C13G C14G H14G 120.1 . . ?
C14G C15G C16G 121.6(6) . . ?
C14G C15G H15G 119.2 . . ?
C16G C15G H15G 119.2 . . ?
C15G C16G C17G 119.4(7) . . ?
C15G C16G H16G 120.3 . . ?
C17G C16G H16G 120.3 . . ?
C12G C17G C16G 119.3(7) . . ?
C12G C17G H17G 120.4 . . ?
C16G C17G H17G 120.4 . . ?
C6H C1H C2H 122.4(5) . . ?
C6H C1H H1H 118.8 . . ?
C2H C1H H1H 118.8 . . ?
C3H C2H C1H 116.4(5) . . ?
C3H C2H C8H 120.6(5) . . ?
C1H C2H C8H 123.1(5) . . ?
C4H C3H C2H 124.0(5) . . ?
C4H C3H O1H 117.1(5) . . ?
C2H C3H O1H 118.7(5) . . ?
C3H C4H C5H 116.5(6) . . ?
C3H C4H C7H 123.7(6) . . ?
C5H C4H C7H 119.7(5) . . ?
C4H C5H C6H 123.9(5) . . ?
C4H C5H O2G 117.6(5) . . ?
C6H C5H O2G 118.4(5) . . ?
C5H C6H C1H 116.8(5) . . ?
C5H C6H C8G 121.5(5) . . ?
C1H C6H C8G 121.6(5) . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C9H C8H C2H 112.9(5) . . ?
C9H C8H C6E 114.6(5) . . ?
C2H C8H C6E 109.9(5) . . ?
C9H C8H H8H 106.3 . . ?
C2H C8H H8H 106.3 . . ?
C6E C8H H8H 106.3 . . ?
C10H C9H C8H 115.0(6) . . ?
C10H C9H H9H1 108.5 . . ?
C8H C9H H9H1 108.5 . . ?
C10H C9H H9H2 108.5 . . ?
C8H C9H H9H2 108.5 . . ?
H9H1 C9H H9H2 107.5 . . ?
C9H C10H C11H 115.4(7) . . ?
C9H C10H H10O 108.4 . . ?
C11H C10H H10O 108.4 . . ?
C9H C10H H10P 108.4 . . ?
C11H C10H H10P 108.4 . . ?
H10O C10H H10P 107.5 . . ?
C10H C11H H11V 109.5 . . ?
C10H C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10H C11H H11$ 109.5 . . ?
H11V C11H H11$ 109.5 . . ?
H11W C11H H11$ 109.5 . . ?
C13H C12H C17H 119.2(6) . . ?
C13H C12H P1H 119.2(5) . . ?
C17H C12H P1H 121.2(5) . . ?
C14H C13H C12H 120.0(7) . . ?
C14H C13H H13H 120.0 . . ?
C12H C13H H13H 120.0 . . ?
C13H C14H C15H 119.6(8) . . ?
C13H C14H H14H 120.2 . . ?
C15H C14H H14H 120.2 . . ?
C16H C15H C14H 121.2(7) . . ?
C16H C15H H15H 119.4 . . ?
C14H C15H H15H 119.4 . . ?
C17H C16H C15H 117.7(7) . . ?
C17H C16H H16H 121.1 . . ?
C15H C16H H16H 121.1 . . ?
C16H C17H C12H 122.1(7) . . ?
C16H C17H H17H 119.0 . . ?
C12H C17H H17H 119.0 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_efen28
_database_code_depnum_ccdc_archive 'CCDC 1034906'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H68 P4 O12), 2(C10 H16 N O Cl), 2(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C158 H180 Cl2 N2 O30 P8'
_chemical_formula_weight         2905.70
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   13.917(2)
_cell_length_b                   37.798(6)
_cell_length_c                   15.357(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.273(2)
_cell_angle_gamma                90.00
_cell_volume                     8076(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    945
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      23.36

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            76484
_diffrn_reflns_av_R_equivalents  0.2625
_diffrn_reflns_av_sigmaI/netI    0.2893
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         23.36
_reflns_number_total             23455
_reflns_number_gt                8538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1605P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.11(19)
_refine_ls_number_reflns         23455
_refine_ls_number_parameters     1620
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2799
_refine_ls_R_factor_gt           0.1144
_refine_ls_wR_factor_ref         0.3578
_refine_ls_wR_factor_gt          0.2672
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_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
C1X C 1.2099(11) 0.6229(5) 1.0427(13) 0.063(6) Uani 1 1 d . . .
H1X1 H 1.1911 0.6384 0.9940 0.095 Uiso 1 1 calc R . .
H1X2 H 1.1748 0.6298 1.0947 0.095 Uiso 1 1 calc R . .
H1X3 H 1.1943 0.5983 1.0277 0.095 Uiso 1 1 calc R . .
C2X C 1.3808(13) 0.6261(4) 0.9865(11) 0.053(5) Uani 1 1 d . . .
H2X H 1.3629 0.6463 0.9475 0.064 Uiso 1 1 calc R . .
C3X C 1.4875(16) 0.6326(6) 1.0234(15) 0.101(8) Uani 1 1 d . . .
H3X1 H 1.4878 0.6529 1.0630 0.151 Uiso 1 1 calc R . .
H3X2 H 1.5302 0.6373 0.9750 0.151 Uiso 1 1 calc R . .
H3X3 H 1.5098 0.6115 1.0550 0.151 Uiso 1 1 calc R . .
C4X C 1.3706(14) 0.5929(5) 0.9358(13) 0.063(6) Uani 1 1 d . . .
H4X H 1.3030 0.5917 0.9124 0.076 Uiso 1 1 calc R . .
C5X C 1.4365(14) 0.5906(5) 0.8605(13) 0.055(5) Uani 1 1 d . . .
C6X C 1.4087(15) 0.6043(5) 0.7879(12) 0.075(6) Uani 1 1 d . . .
H6X H 1.3475 0.6153 0.7825 0.089 Uiso 1 1 calc R . .
C7X C 1.4723(17) 0.6028(6) 0.7138(16) 0.096(7) Uiso 1 1 d . . .
H7X H 1.4531 0.6124 0.6589 0.115 Uiso 1 1 calc R . .
C8X C 1.5547(18) 0.5883(6) 0.7249(16) 0.107(8) Uiso 1 1 d . . .
H8X H 1.5980 0.5886 0.6780 0.128 Uiso 1 1 calc R . .
C9X C 1.5861(18) 0.5709(6) 0.8082(16) 0.106(8) Uiso 1 1 d . . .
H9X H 1.6456 0.5587 0.8136 0.128 Uiso 1 1 calc R . .
C10X C 1.5239(14) 0.5734(5) 0.8769(14) 0.077(6) Uiso 1 1 d . . .
H10X H 1.5399 0.5639 0.9326 0.092 Uiso 1 1 calc R . .
O1X O 1.3851(8) 0.5631(3) 0.9983(7) 0.062(3) Uani 1 1 d . . .
N1X N 1.3163(10) 0.6262(4) 1.0606(9) 0.048(4) Uani 1 1 d . . .
H1X4 H 1.3265 0.6470 1.0908 0.058 Uiso 1 1 calc R . .
H1X5 H 1.3345 0.6080 1.0971 0.058 Uiso 1 1 calc R . .
Cl1X Cl 0.8253(4) 0.63893(15) 1.1798(3) 0.0692(16) Uani 1 1 d . . .
C1Y C 0.8100(13) 0.3945(5) 1.4433(11) 0.056(5) Uani 1 1 d . . .
H1Y1 H 0.8307 0.4188 1.4323 0.085 Uiso 1 1 calc R . .
H1Y2 H 0.8431 0.3784 1.4039 0.085 Uiso 1 1 calc R . .
H1Y3 H 0.8257 0.3881 1.5038 0.085 Uiso 1 1 calc R . .
C2Y C 0.6381(14) 0.4155(6) 1.4839(11) 0.068(6) Uani 1 1 d . . .
H2Y H 0.6520 0.4411 1.4733 0.082 Uiso 1 1 calc R . .
C3Y C 0.5377(14) 0.4067(5) 1.4517(13) 0.077(6) Uani 1 1 d . . .
H3Y1 H 0.5225 0.3822 1.4668 0.116 Uiso 1 1 calc R . .
H3Y2 H 0.5336 0.4096 1.3883 0.116 Uiso 1 1 calc R . .
H3Y3 H 0.4917 0.4227 1.4790 0.116 Uiso 1 1 calc R . .
C4Y C 0.6569(14) 0.4067(5) 1.5787(13) 0.065(6) Uani 1 1 d . . .
H4Y H 0.7252 0.4123 1.5950 0.078 Uiso 1 1 calc R . .
C5Y C 0.5879(12) 0.4289(4) 1.6361(10) 0.077(7) Uani 1 1 d G . .
C6Y C 0.6171(9) 0.4631(5) 1.6575(10) 0.108(8) Uiso 1 1 d G . .
H6Y H 0.6761 0.4720 1.6367 0.130 Uiso 1 1 calc R . .
C7Y C 0.5598(14) 0.4842(4) 1.7093(11) 0.125(9) Uiso 1 1 d G . .
H7Y H 0.5797 0.5075 1.7239 0.150 Uiso 1 1 calc R . .
C8Y C 0.4734(13) 0.4711(5) 1.7397(11) 0.140(11) Uiso 1 1 d G . .
H8Y H 0.4343 0.4855 1.7751 0.168 Uiso 1 1 calc R . .
C9Y C 0.4443(11) 0.4370(6) 1.7184(13) 0.190(15) Uiso 1 1 d G . .
H9Y H 0.3853 0.4281 1.7392 0.228 Uiso 1 1 calc R . .
C10Y C 0.5016(14) 0.4159(4) 1.6665(13) 0.183(15) Uiso 1 1 d G . .
H10Y H 0.4817 0.3925 1.6520 0.219 Uiso 1 1 calc R . .
N1Y N 0.7068(12) 0.3917(4) 1.4282(9) 0.057(5) Uani 1 1 d . . .
H1Y4 H 0.6898 0.3685 1.4370 0.069 Uiso 1 1 calc R . .
H1Y5 H 0.6944 0.3967 1.3704 0.069 Uiso 1 1 calc R . .
O1Y O 0.6397(9) 0.3683(3) 1.5880(8) 0.071(4) Uani 1 1 d . . .
Cl1Y Cl 1.1978(3) 0.36793(14) 1.3199(3) 0.0646(15) Uani 1 1 d . . .
P1A P 1.3128(4) 0.72890(13) 1.1410(3) 0.0479(13) Uani 1 1 d . . .
O1A O 1.2234(8) 0.7465(3) 1.0877(7) 0.050(3) Uani 1 1 d . . .
O2A O 1.2777(8) 0.7206(3) 1.2362(7) 0.050(3) Uani 1 1 d . . .
O3A O 1.3515(8) 0.6973(3) 1.0981(8) 0.061(4) Uani 1 1 d . . .
C1A C 1.0075(14) 0.6916(4) 1.0497(12) 0.047(5) Uani 1 1 d . . .
H1A H 0.9558 0.6818 1.0809 0.056 Uiso 1 1 calc R . .
C2A C 1.0775(13) 0.7109(4) 1.0942(10) 0.039(5) Uani 1 1 d . . .
C3A C 1.1517(12) 0.7254(4) 1.0466(11) 0.034(4) Uani 1 1 d . . .
C4A C 1.1644(13) 0.7211(5) 0.9558(13) 0.047(5) Uani 1 1 d . . .
C5A C 1.0902(15) 0.7012(5) 0.9164(11) 0.051(5) Uani 1 1 d . . .
C6A C 1.0114(13) 0.6863(4) 0.9590(12) 0.043(5) Uani 1 1 d . . .
C7A C 1.2479(12) 0.7367(5) 0.9043(11) 0.053(5) Uani 1 1 d . . .
H7A1 H 1.2690 0.7194 0.8611 0.080 Uiso 1 1 calc R . .
H7A2 H 1.3016 0.7423 0.9444 0.080 Uiso 1 1 calc R . .
H7A3 H 1.2264 0.7583 0.8745 0.080 Uiso 1 1 calc R . .
C8A C 1.0756(10) 0.7169(5) 1.1912(10) 0.035(4) Uani 1 1 d . . .
C9A C 0.9749(13) 0.7206(5) 1.2230(12) 0.055(5) Uani 1 1 d . . .
H9A1 H 0.9425 0.7400 1.1907 0.066 Uiso 1 1 calc R . .
H9A2 H 0.9393 0.6984 1.2099 0.066 Uiso 1 1 calc R . .
C10A C 0.9699(15) 0.7279(5) 1.3175(14) 0.075(7) Uani 1 1 d . . .
H10A H 0.9981 0.7076 1.3498 0.090 Uiso 1 1 calc R . .
H10B H 1.0097 0.7489 1.3313 0.090 Uiso 1 1 calc R . .
C11A C 0.8689(16) 0.7343(7) 1.3497(16) 0.099(8) Uiso 1 1 d . . .
H11A H 0.8344 0.7500 1.3091 0.148 Uiso 1 1 calc R . .
H11B H 0.8725 0.7453 1.4075 0.148 Uiso 1 1 calc R . .
H11C H 0.8348 0.7117 1.3534 0.148 Uiso 1 1 calc R . .
C12A C 1.3885(8) 0.7630(3) 1.1504(9) 0.061(6) Uiso 1 1 d G . .
C13A C 1.4092(11) 0.7773(3) 1.2321(9) 0.128(11) Uiso 1 1 d G . .
H13A H 1.3869 0.7658 1.2829 0.153 Uiso 1 1 calc R . .
C14A C 1.4626(14) 0.8083(3) 1.2395(10) 0.27(2) Uiso 1 1 d G . .
H14A H 1.4767 0.8180 1.2953 0.326 Uiso 1 1 calc R . .
C15A C 1.4952(10) 0.8250(3) 1.1652(12) 0.137(11) Uiso 1 1 d G . .
H15A H 1.5317 0.8462 1.1702 0.164 Uiso 1 1 calc R . .
C16A C 1.4745(11) 0.8108(3) 1.0835(10) 0.151(12) Uiso 1 1 d G . .
H16A H 1.4968 0.8222 1.0327 0.181 Uiso 1 1 calc R . .
C17A C 1.4212(13) 0.7798(3) 1.0760(8) 0.145(12) Uiso 1 1 d G . .
H17A H 1.4070 0.7700 1.0202 0.174 Uiso 1 1 calc R . .
P1B P 1.3244(4) 0.57120(13) 1.2976(3) 0.0504(14) Uani 1 1 d . . .
O1B O 1.2875(8) 0.6044(3) 1.3545(7) 0.047(3) Uani 1 1 d . . .
O2B O 1.2398(8) 0.5419(3) 1.2991(8) 0.047(3) Uani 1 1 d . . .
O3B O 1.3504(9) 0.5801(3) 1.2108(8) 0.058(3) Uani 1 1 d . . .
C1B C 1.0873(11) 0.6544(4) 1.2546(10) 0.034(4) Uani 1 1 d . . .
H1B H 1.0217 0.6509 1.2381 0.040 Uiso 1 1 calc R . .
C2B C 1.1376(12) 0.6275(4) 1.2964(10) 0.033(4) Uani 1 1 d . . .
C3B C 1.2355(12) 0.6330(5) 1.3112(12) 0.049(5) Uani 1 1 d . . .
C4B C 1.2853(13) 0.6624(5) 1.2942(12) 0.047(5) Uani 1 1 d . . .
C5B C 1.2268(15) 0.6886(4) 1.2541(11) 0.044(5) Uani 1 1 d . . .
C6B C 1.1306(12) 0.6856(4) 1.2371(10) 0.034(4) Uani 1 1 d . . .
C7B C 1.3903(11) 0.6653(5) 1.3151(11) 0.045(5) Uani 1 1 d . . .
H7B1 H 1.4039 0.6550 1.3726 0.067 Uiso 1 1 calc R . .
H7B2 H 1.4091 0.6903 1.3154 0.067 Uiso 1 1 calc R . .
H7B3 H 1.4267 0.6526 1.2711 0.067 Uiso 1 1 calc R . .
C8B C 1.0860(12) 0.5916(5) 1.3177(11) 0.043(5) Uani 1 1 d . . .
C9B C 0.9878(11) 0.5981(5) 1.3534(12) 0.048(5) Uani 1 1 d . . .
H9B1 H 0.9562 0.5749 1.3612 0.058 Uiso 1 1 calc R . .
H9B2 H 0.9497 0.6112 1.3088 0.058 Uiso 1 1 calc R . .
C10B C 0.9817(13) 0.6188(4) 1.4411(11) 0.047(5) Uani 1 1 d . . .
H10C H 1.0006 0.6436 1.4300 0.056 Uiso 1 1 calc R . .
H10D H 0.9135 0.6191 1.4582 0.056 Uiso 1 1 calc R . .
C11B C 1.0403(15) 0.6057(5) 1.5174(14) 0.074(6) Uani 1 1 d . . .
H11D H 1.0321 0.5800 1.5230 0.110 Uiso 1 1 calc R . .
H11E H 1.0190 0.6173 1.5706 0.110 Uiso 1 1 calc R . .
H11F H 1.1083 0.6111 1.5085 0.110 Uiso 1 1 calc R . .
C12B C 1.4164(10) 0.5515(3) 1.3679(9) 0.060(6) Uani 1 1 d G . .
C13B C 1.4539(11) 0.5187(3) 1.3455(10) 0.086(8) Uani 1 1 d G . .
H13B H 1.4293 0.5070 1.2950 0.103 Uiso 1 1 calc R . .
C14B C 1.5232(17) 0.5034(4) 1.3927(15) 0.102(9) Uani 1 1 d G . .
H14B H 1.5464 0.4807 1.3772 0.122 Uiso 1 1 calc R . .
C15B C 1.5614(12) 0.5209(5) 1.4651(12) 0.111(9) Uani 1 1 d G . .
H15B H 1.6110 0.5102 1.4995 0.133 Uiso 1 1 calc R . .
C16B C 1.5271(14) 0.5542(5) 1.4873(11) 0.113(9) Uiso 1 1 d G . .
H16B H 1.5533 0.5662 1.5368 0.136 Uiso 1 1 calc R . .
C17B C 1.4546(17) 0.5699(5) 1.4371(16) 0.142(11) Uiso 1 1 d G . .
H17B H 1.4321 0.5930 1.4505 0.170 Uiso 1 1 calc R . .
P1C P 1.1467(4) 0.50612(13) 0.9461(3) 0.0491(14) Uani 1 1 d . . .
O1C O 1.1047(9) 0.4931(3) 1.0390(7) 0.051(3) Uani 1 1 d . . .
O2C O 1.0592(7) 0.5196(3) 0.8896(7) 0.044(3) Uani 1 1 d . . .
O3C O 1.2222(8) 0.5318(3) 0.9561(9) 0.065(4) Uani 1 1 d . . .
C1C C 1.0182(12) 0.5651(5) 1.1781(11) 0.042(4) Uani 1 1 d . . .
H1C H 0.9678 0.5821 1.1789 0.050 Uiso 1 1 calc R . .
C2C C 1.0203(12) 0.5408(4) 1.1133(11) 0.043(5) Uani 1 1 d . . .
C3C C 1.0957(12) 0.5177(4) 1.1060(11) 0.038(4) Uani 1 1 d . . .
C4C C 1.1784(13) 0.5179(5) 1.1670(11) 0.053(5) Uani 1 1 d . . .
C5C C 1.1656(14) 0.5437(5) 1.2366(10) 0.047(5) Uani 1 1 d . . .
C6C C 1.0872(14) 0.5655(4) 1.2419(11) 0.045(5) Uani 1 1 d . . .
C7C C 1.2513(15) 0.4927(5) 1.1707(16) 0.083(7) Uani 1 1 d . . .
H7C1 H 1.2948 0.4964 1.1222 0.125 Uiso 1 1 calc R . .
H7C2 H 1.2233 0.4690 1.1666 0.125 Uiso 1 1 calc R . .
H7C3 H 1.2874 0.4951 1.2260 0.125 Uiso 1 1 calc R . .
C8C C 0.9466(12) 0.5384(4) 1.0362(10) 0.037(4) Uani 1 1 d . . .
C9C C 0.8420(14) 0.5444(5) 1.0709(13) 0.065(6) Uani 1 1 d . . .
H9C1 H 0.8286 0.5264 1.1159 0.078 Uiso 1 1 calc R . .
H9C2 H 0.8389 0.5680 1.0989 0.078 Uiso 1 1 calc R . .
C10C C 0.7652(16) 0.5423(7) 1.0001(15) 0.096(9) Uani 1 1 d . . .
H10E H 0.7717 0.5628 0.9604 0.115 Uiso 1 1 calc R . .
H10F H 0.7012 0.5437 1.0267 0.115 Uiso 1 1 calc R . .
C11C C 0.7725(17) 0.5063(6) 0.9451(13) 0.094(9) Uani 1 1 d . . .
H11G H 0.8267 0.5079 0.9055 0.141 Uiso 1 1 calc R . .
H11H H 0.7128 0.5028 0.9111 0.141 Uiso 1 1 calc R . .
H11I H 0.7825 0.4863 0.9849 0.141 Uiso 1 1 calc R . .
C12C C 1.1781(14) 0.4661(5) 0.8961(14) 0.059(6) Uani 1 1 d . . .
C13C C 1.1622(14) 0.4616(6) 0.8097(15) 0.065(6) Uiso 1 1 d . . .
H13C H 1.1291 0.4794 0.7771 0.078 Uiso 1 1 calc R . .
C14C C 1.1909(17) 0.4340(8) 0.7718(19) 0.104(9) Uani 1 1 d . . .
H14C H 1.1845 0.4327 0.7101 0.125 Uiso 1 1 calc R . .
C15C C 1.2302(16) 0.4064(6) 0.8150(17) 0.083(7) Uani 1 1 d . . .
H15C H 1.2411 0.3843 0.7873 0.100 Uiso 1 1 calc R . .
C16C C 1.2544(15) 0.4120(8) 0.9035(16) 0.095(9) Uani 1 1 d . . .
H16C H 1.2900 0.3952 0.9371 0.114 Uiso 1 1 calc R . .
C17C C 1.2245(15) 0.4416(5) 0.9359(16) 0.079(7) Uani 1 1 d . . .
H17C H 1.2387 0.4455 0.9960 0.094 Uiso 1 1 calc R . .
P1D P 1.1366(4) 0.66431(14) 0.7787(3) 0.0538(15) Uani 1 1 d . . .
O1D O 1.0510(8) 0.6373(3) 0.7718(7) 0.047(3) Uani 1 1 d . . .
O2D O 1.0936(9) 0.6986(3) 0.8233(7) 0.052(3) Uani 1 1 d . . .
O3D O 1.2201(9) 0.6502(3) 0.8246(7) 0.052(3) Uani 1 1 d . . .
C1D C 0.9466(11) 0.6008(4) 0.9695(11) 0.038(4) Uani 1 1 d . . .
H1D H 0.9100 0.6082 1.0176 0.045 Uiso 1 1 calc R . .
C2D C 0.9703(12) 0.6244(5) 0.9092(12) 0.051(5) Uani 1 1 d . . .
C3D C 1.0272(12) 0.6135(6) 0.8408(12) 0.049(5) Uani 1 1 d . . .
C4D C 1.0590(11) 0.5802(5) 0.8326(11) 0.037(4) Uani 1 1 d . . .
C5D C 1.0322(14) 0.5574(5) 0.9015(14) 0.060(6) Uani 1 1 d . . .
C6D C 0.9735(12) 0.5663(5) 0.9641(10) 0.039(5) Uani 1 1 d . . .
C7D C 1.1208(13) 0.5662(5) 0.7579(12) 0.058(5) Uani 1 1 d . . .
H7D1 H 1.1053 0.5794 0.7044 0.087 Uiso 1 1 calc R . .
H7D2 H 1.1075 0.5410 0.7485 0.087 Uiso 1 1 calc R . .
H7D3 H 1.1890 0.5694 0.7732 0.087 Uiso 1 1 calc R . .
C8D C 0.9346(13) 0.6654(5) 0.9113(11) 0.045(5) Uani 1 1 d . . .
C9D C 0.8391(12) 0.6709(5) 0.9450(12) 0.054(5) Uani 1 1 d . . .
H9D1 H 0.8370 0.6607 1.0043 0.065 Uiso 1 1 calc R . .
H9D2 H 0.8279 0.6967 0.9504 0.065 Uiso 1 1 calc R . .
C10D C 0.760(2) 0.6554(8) 0.891(2) 0.120(10) Uiso 1 1 d . . .
H10G H 0.7868 0.6348 0.8606 0.144 Uiso 1 1 calc R . .
H10H H 0.7121 0.6460 0.9323 0.144 Uiso 1 1 calc R . .
C11D C 0.714(3) 0.6733(11) 0.836(3) 0.220(18) Uiso 1 1 d . . .
H11J H 0.6664 0.6879 0.8649 0.330 Uiso 1 1 calc R . .
H11K H 0.6816 0.6575 0.7942 0.330 Uiso 1 1 calc R . .
H11L H 0.7589 0.6886 0.8048 0.330 Uiso 1 1 calc R . .
C12D C 1.1463(13) 0.6770(5) 0.6698(11) 0.045(5) Uani 1 1 d . . .
C13D C 1.2222(15) 0.6662(5) 0.6272(12) 0.062(6) Uani 1 1 d . . .
H13D H 1.2698 0.6522 0.6561 0.074 Uiso 1 1 calc R . .
C14D C 1.2328(18) 0.6754(5) 0.5384(16) 0.079(7) Uani 1 1 d . . .
H14D H 1.2899 0.6702 0.5083 0.095 Uiso 1 1 calc R . .
C15D C 1.1557(18) 0.6924(6) 0.4975(12) 0.068(7) Uani 1 1 d . . .
H15D H 1.1580 0.6974 0.4370 0.082 Uiso 1 1 calc R . .
C16D C 1.0766(13) 0.7020(5) 0.5433(13) 0.050(5) Uani 1 1 d . . .
H16D H 1.0241 0.7133 0.5142 0.060 Uiso 1 1 calc R . .
C17D C 1.0732(16) 0.6956(5) 0.6264(12) 0.056(6) Uani 1 1 d . . .
H17D H 1.0198 0.7039 0.6582 0.068 Uiso 1 1 calc R . .
P1E P 0.7047(3) 0.43829(14) 1.1881(3) 0.0481(13) Uani 1 1 d . . .
O1E O 0.7923(8) 0.4657(3) 1.1873(7) 0.043(3) Uani 1 1 d . . .
O2E O 0.7407(7) 0.4047(3) 1.1362(7) 0.043(3) Uani 1 1 d . . .
O3E O 0.6740(9) 0.4297(3) 1.2775(8) 0.061(4) Uani 1 1 d . . .
C1E C 1.0054(11) 0.4425(4) 1.3153(10) 0.035(4) Uani 1 1 d . . .
H1E H 1.0577 0.4265 1.3113 0.042 Uiso 1 1 calc R . .
C2E C 0.9362(12) 0.4406(5) 1.2508(10) 0.036(4) Uani 1 1 d . . .
C3E C 0.8632(13) 0.4651(5) 1.2573(11) 0.042(5) Uani 1 1 d . . .
C4E C 0.8554(13) 0.4893(4) 1.3213(12) 0.040(4) Uani 1 1 d . . .
C5E C 0.9283(15) 0.4882(5) 1.3831(13) 0.054(5) Uani 1 1 d . . .
C6E C 1.0072(12) 0.4655(4) 1.3862(12) 0.042(5) Uani 1 1 d . . .
C7E C 0.7700(15) 0.5148(6) 1.3219(12) 0.075(7) Uani 1 1 d . . .
H7E1 H 0.7821 0.5334 1.3652 0.113 Uiso 1 1 calc R . .
H7E2 H 0.7116 0.5018 1.3367 0.113 Uiso 1 1 calc R . .
H7E3 H 0.7614 0.5255 1.2641 0.113 Uiso 1 1 calc R . .
C8E C 0.9382(12) 0.4164(4) 1.1718(12) 0.043(5) Uani 1 1 d . . .
C9E C 1.0423(11) 0.4104(4) 1.1415(10) 0.039(4) Uani 1 1 d . . .
H9E1 H 1.0807 0.3999 1.1900 0.047 Uiso 1 1 calc R . .
H9E2 H 1.0714 0.4335 1.1271 0.047 Uiso 1 1 calc R . .
C10E C 1.0469(14) 0.3854(5) 1.0600(13) 0.065(6) Uani 1 1 d . . .
H10I H 1.0145 0.3627 1.0723 0.078 Uiso 1 1 calc R . .
H10J H 1.1147 0.3804 1.0461 0.078 Uiso 1 1 calc R . .
C11E C 0.9935(15) 0.4051(7) 0.9783(13) 0.091(8) Uani 1 1 d . . .
H11M H 0.9242 0.4061 0.9881 0.137 Uiso 1 1 calc R . .
H11N H 1.0055 0.3920 0.9246 0.137 Uiso 1 1 calc R . .
H11O H 1.0186 0.4293 0.9730 0.137 Uiso 1 1 calc R . .
C12E C 0.6225(12) 0.4576(4) 1.1187(12) 0.051(5) Uani 1 1 d . . .
C13E C 0.5891(16) 0.4410(6) 1.0451(15) 0.089(7) Uiso 1 1 d . . .
H13E H 0.6102 0.4173 1.0369 0.107 Uiso 1 1 calc R . .
C14E C 0.525(2) 0.4552(8) 0.9782(19) 0.126(10) Uiso 1 1 d . . .
H14E H 0.5125 0.4451 0.9225 0.151 Uiso 1 1 calc R . .
C15E C 0.4874(16) 0.4859(6) 1.0092(16) 0.084(7) Uani 1 1 d . . .
H15E H 0.4337 0.4950 0.9772 0.100 Uiso 1 1 calc R . .
C16E C 0.5155(14) 0.5044(5) 1.0776(16) 0.073(6) Uani 1 1 d . . .
H16E H 0.4879 0.5268 1.0898 0.087 Uiso 1 1 calc R . .
C17E C 0.5882(14) 0.4897(5) 1.1324(14) 0.068(6) Uani 1 1 d . . .
H17E H 0.6130 0.5032 1.1800 0.082 Uiso 1 1 calc R . .
P1F P 0.6987(4) 0.28559(13) 1.3649(3) 0.0471(13) Uani 1 1 d . . .
O1F O 0.7359(7) 0.2898(3) 1.2670(7) 0.037(3) Uani 1 1 d . . .
O2F O 0.7804(9) 0.2678(3) 1.4163(8) 0.052(3) Uani 1 1 d . . .
O3F O 0.6650(8) 0.3185(3) 1.4031(7) 0.051(3) Uani 1 1 d . . .
C1F C 0.9344(13) 0.3539(5) 1.2426(10) 0.045(5) Uani 1 1 d . . .
H1F H 1.0009 0.3563 1.2567 0.054 Uiso 1 1 calc R . .
C2F C 0.8876(13) 0.3814(5) 1.1991(11) 0.044(5) Uani 1 1 d . . .
C3F C 0.7893(14) 0.3775(4) 1.1819(10) 0.042(5) Uani 1 1 d . . .
C4F C 0.7355(12) 0.3473(4) 1.2034(10) 0.036(4) Uani 1 1 d . . .
C5F C 0.7878(12) 0.3212(4) 1.2461(11) 0.038(5) Uani 1 1 d . . .
C6F C 0.8856(11) 0.3221(4) 1.2669(10) 0.030(4) Uani 1 1 d . . .
C7F C 0.6343(11) 0.3435(5) 1.1872(12) 0.054(5) Uani 1 1 d . . .
H7F1 H 0.6027 0.3375 1.2417 0.081 Uiso 1 1 calc R . .
H7F2 H 0.6228 0.3246 1.1446 0.081 Uiso 1 1 calc R . .
H7F3 H 0.6081 0.3658 1.1643 0.081 Uiso 1 1 calc R . .
C8F C 0.9340(11) 0.2906(5) 1.3145(11) 0.044(5) Uani 1 1 d . . .
C9F C 1.0353(12) 0.2853(5) 1.2831(11) 0.045(5) Uani 1 1 d . . .
H9F1 H 1.0660 0.2658 1.3169 0.054 Uiso 1 1 calc R . .
H9F2 H 1.0729 0.3071 1.2945 0.054 Uiso 1 1 calc R . .
C10F C 1.0388(14) 0.2761(6) 1.1831(13) 0.066(6) Uiso 1 1 d . . .
H10K H 1.0179 0.2971 1.1489 0.079 Uiso 1 1 calc R . .
H10L H 0.9931 0.2567 1.1701 0.079 Uiso 1 1 calc R . .
C11F C 1.1404(17) 0.2650(6) 1.1545(15) 0.105(9) Uani 1 1 d . . .
H11P H 1.1858 0.2843 1.1663 0.157 Uiso 1 1 calc R . .
H11Q H 1.1388 0.2597 1.0920 0.157 Uiso 1 1 calc R . .
H11R H 1.1608 0.2439 1.1870 0.157 Uiso 1 1 calc R . .
C12F C 0.6179(12) 0.2487(6) 1.3528(16) 0.065(6) Uani 1 1 d . . .
C13F C 0.5791(17) 0.2385(7) 1.4303(17) 0.115(11) Uani 1 1 d . . .
H13F H 0.6005 0.2494 1.4830 0.138 Uiso 1 1 calc R . .
C14F C 0.517(3) 0.2155(11) 1.432(2) 0.164(14) Uiso 1 1 d . . .
H14F H 0.4850 0.2113 1.4849 0.197 Uiso 1 1 calc R . .
C15F C 0.4926(17) 0.1952(6) 1.359(3) 0.155(15) Uani 1 1 d . . .
H15F H 0.4496 0.1758 1.3644 0.186 Uiso 1 1 calc R . .
C16F C 0.5335(17) 0.2039(6) 1.2737(17) 0.108(9) Uani 1 1 d . . .
H16F H 0.5197 0.1914 1.2211 0.129 Uiso 1 1 calc R . .
C17F C 0.5945(17) 0.2326(6) 1.2809(17) 0.102(10) Uani 1 1 d . . .
H17F H 0.6216 0.2413 1.2288 0.123 Uiso 1 1 calc R . .
P1G P 0.8895(4) 0.34677(14) 1.7262(3) 0.0490(14) Uani 1 1 d . . .
O1G O 0.9262(9) 0.3123(3) 1.6800(8) 0.057(4) Uani 1 1 d . . .
O2G O 0.9772(8) 0.3734(3) 1.7335(7) 0.047(3) Uani 1 1 d . . .
O3G O 0.8022(8) 0.3618(3) 1.6877(8) 0.060(4) Uani 1 1 d . . .
C1G C 1.0083(12) 0.3173(4) 1.4526(11) 0.037(5) Uani 1 1 d . . .
H1G H 1.0586 0.3280 1.4211 0.045 Uiso 1 1 calc R . .
C2G C 0.9404(12) 0.2981(4) 1.4066(15) 0.048(6) Uani 1 1 d . . .
C3G C 0.8638(17) 0.2890(6) 1.4554(15) 0.075(8) Uani 1 1 d . . .
C4G C 0.8512(13) 0.2914(5) 1.5472(13) 0.047(5) Uani 1 1 d . . .
C5G C 0.9274(12) 0.3091(4) 1.5859(11) 0.035(4) Uiso 1 1 d . . .
C6G C 1.0079(12) 0.3220(5) 1.5432(13) 0.046(5) Uani 1 1 d . . .
C7G C 0.7645(15) 0.2770(5) 1.5962(12) 0.064(6) Uani 1 1 d . . .
H7G1 H 0.7434 0.2547 1.5697 0.096 Uiso 1 1 calc R . .
H7G2 H 0.7119 0.2942 1.5928 0.096 Uiso 1 1 calc R . .
H7G3 H 0.7829 0.2730 1.6573 0.096 Uiso 1 1 calc R . .
C8G C 1.0870(13) 0.3422(5) 1.5932(11) 0.051(5) Uani 1 1 d . . .
C9G C 1.1857(12) 0.3366(5) 1.5479(12) 0.055(5) Uani 1 1 d . . .
H9G1 H 1.1946 0.3110 1.5367 0.066 Uiso 1 1 calc R . .
H9G2 H 1.1839 0.3488 1.4909 0.066 Uiso 1 1 calc R . .
C10G C 1.2726(16) 0.3504(5) 1.6022(12) 0.075(7) Uani 1 1 d . . .
H10M H 1.2693 0.3765 1.6073 0.090 Uiso 1 1 calc R . .
H10N H 1.2720 0.3401 1.6615 0.090 Uiso 1 1 calc R . .
C11G C 1.3611(15) 0.3400(9) 1.5582(14) 0.149(14) Uani 1 1 d . . .
H11S H 1.3571 0.3150 1.5415 0.224 Uiso 1 1 calc R . .
H11T H 1.4164 0.3436 1.5978 0.224 Uiso 1 1 calc R . .
H11U H 1.3688 0.3546 1.5060 0.224 Uiso 1 1 calc R . .
C12G C 0.8853(13) 0.3327(5) 1.8322(12) 0.042(5) Uani 1 1 d . . .
C13G C 0.8058(19) 0.3414(7) 1.8794(15) 0.092(8) Uani 1 1 d . . .
H13G H 0.7540 0.3526 1.8490 0.110 Uiso 1 1 calc R . .
C14G C 0.7943(16) 0.3348(6) 1.9724(13) 0.071(7) Uani 1 1 d . . .
H14G H 0.7411 0.3428 2.0048 0.085 Uiso 1 1 calc R . .
C15G C 0.869(2) 0.3158(6) 2.0070(18) 0.093(10) Uani 1 1 d . . .
H15G H 0.8648 0.3094 2.0666 0.112 Uiso 1 1 calc R . .
C16G C 0.9553(18) 0.3042(6) 1.9625(15) 0.073(7) Uani 1 1 d . . .
H16G H 1.0074 0.2920 1.9901 0.088 Uiso 1 1 calc R . .
C17G C 0.9513(16) 0.3134(6) 1.8732(13) 0.066(6) Uani 1 1 d . . .
H17G H 1.0019 0.3046 1.8387 0.079 Uiso 1 1 calc R . .
P1H P 0.8776(4) 0.50143(13) 1.5416(3) 0.0522(14) Uani 1 1 d . . .
O1H O 0.9687(8) 0.4869(3) 1.6001(7) 0.048(3) Uani 1 1 d . . .
O2H O 0.9204(7) 0.5134(3) 1.4532(7) 0.039(3) Uani 1 1 d . . .
O3H O 0.7983(9) 0.4754(3) 1.5312(8) 0.058(4) Uani 1 1 d . . .
C1H C 1.0838(11) 0.4060(5) 1.5271(10) 0.040(5) Uani 1 1 d . . .
H1H H 1.1255 0.3981 1.4830 0.048 Uiso 1 1 calc R . .
C2H C 1.0490(12) 0.4412(5) 1.5230(12) 0.051(5) Uani 1 1 d . . .
C3H C 0.9972(12) 0.4520(5) 1.5955(11) 0.039(4) Uani 1 1 d . . .
C4H C 0.9706(14) 0.4308(5) 1.6622(12) 0.053(5) Uani 1 1 d . . .
C5H C 0.9999(14) 0.3963(5) 1.6607(12) 0.052(5) Uani 1 1 d . . .
C6H C 1.0593(12) 0.3821(4) 1.5936(10) 0.035(4) Uani 1 1 d . . .
C7H C 0.9062(14) 0.4429(5) 1.7398(11) 0.061(6) Uani 1 1 d . . .
H7H1 H 0.9327 0.4646 1.7656 0.091 Uiso 1 1 calc R . .
H7H2 H 0.9052 0.4242 1.7841 0.091 Uiso 1 1 calc R . .
H7H3 H 0.8406 0.4473 1.7180 0.091 Uiso 1 1 calc R . .
C8H C 1.0784(12) 0.4667(4) 1.4562(11) 0.039(4) Uani 1 1 d . . .
C9H C 1.1814(14) 0.4618(6) 1.4304(13) 0.066(6) Uani 1 1 d . . .
H9H1 H 1.1876 0.4378 1.4054 0.079 Uiso 1 1 calc R . .
H9H2 H 1.1945 0.4789 1.3832 0.079 Uiso 1 1 calc R . .
C10H C 1.2555(14) 0.4659(5) 1.4963(14) 0.072(7) Uani 1 1 d . . .
H10O H 1.3185 0.4649 1.4676 0.086 Uiso 1 1 calc R . .
H10P H 1.2522 0.4455 1.5364 0.086 Uiso 1 1 calc R . .
C11H C 1.2529(19) 0.4987(7) 1.5491(17) 0.116(10) Uiso 1 1 d . . .
H11V H 1.1941 0.5120 1.5346 0.175 Uiso 1 1 calc R . .
H11W H 1.3091 0.5133 1.5365 0.175 Uiso 1 1 calc R . .
H11$ H 1.2537 0.4926 1.6111 0.175 Uiso 1 1 calc R . .
C12H C 0.8513(12) 0.5407(5) 1.5950(12) 0.046(5) Uani 1 1 d . . .
C13H C 0.8039(16) 0.5665(6) 1.5456(13) 0.075(7) Uani 1 1 d . . .
H13H H 0.7887 0.5619 1.4861 0.090 Uiso 1 1 calc R . .
C14H C 0.7778(16) 0.5998(6) 1.5829(15) 0.073(7) Uani 1 1 d . . .
H14H H 0.7454 0.6180 1.5516 0.088 Uiso 1 1 calc R . .
C15H C 0.8057(16) 0.6022(6) 1.671(2) 0.097(10) Uani 1 1 d . . .
H15H H 0.7970 0.6249 1.6965 0.116 Uiso 1 1 calc R . .
C16H C 0.8438(16) 0.5770(5) 1.7279(15) 0.070(7) Uani 1 1 d . . .
H16H H 0.8523 0.5800 1.7890 0.084 Uiso 1 1 calc R . .
C17H C 0.8676(12) 0.5469(6) 1.6826(13) 0.058(5) Uani 1 1 d . . .
H17H H 0.8983 0.5285 1.7150 0.070 Uiso 1 1 calc R . .
C1S C 1.394(2) 0.4148(9) 1.225(2) 0.158(13) Uiso 1 1 d . . .
H1S1 H 1.4316 0.4312 1.1897 0.238 Uiso 1 1 calc R . .
H1S2 H 1.4338 0.3945 1.2415 0.238 Uiso 1 1 calc R . .
H1S3 H 1.3720 0.4269 1.2769 0.238 Uiso 1 1 calc R . .
O1S O 1.3076(12) 0.4021(5) 1.1714(12) 0.118(6) Uiso 1 1 d . . .
H1S H 1.3263 0.3928 1.1251 0.177 Uiso 1 1 calc R . .
C2S C 0.643(3) 0.5875(11) 1.250(2) 0.24(2) Uiso 1 1 d D . .
H2S1 H 0.6052 0.5679 1.2728 0.363 Uiso 1 1 calc R . .
H2S2 H 0.6914 0.5780 1.2101 0.363 Uiso 1 1 calc R . .
H2S3 H 0.6010 0.6039 1.2178 0.363 Uiso 1 1 calc R . .
O2S O 0.693(2) 0.6067(10) 1.324(2) 0.232(13) Uiso 1 1 d D . .
H2S H 0.7530 0.6047 1.3187 0.348 Uiso 1 1 calc R . .
O1W O 1.3790(15) 0.3563(6) 1.0565(13) 0.167(8) Uiso 1 1 d . . .
O2W O 1.3471 0.3028(7) 1.3232(18) 0.217(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1X N1X 1.506(19) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
C2X N1X 1.466(19) . ?
C2X C4X 1.48(2) . ?
C2X C3X 1.60(3) . ?
C2X H2X 1.0000 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
C4X C5X 1.49(3) . ?
C4X O1X 1.49(2) . ?
C4X H4X 1.0000 . ?
C5X C6X 1.28(2) . ?
C5X C10X 1.40(3) . ?
C6X C7X 1.46(3) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.28(3) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.49(3) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.38(3) . ?
C9X H9X 0.9500 . ?
C10X H10X 0.9500 . ?
N1X H1X4 0.9200 . ?
N1X H1X5 0.9200 . ?
C1Y N1Y 1.45(2) . ?
C1Y H1Y1 0.9800 . ?
C1Y H1Y2 0.9800 . ?
C1Y H1Y3 0.9800 . ?
C2Y C4Y 1.51(2) . ?
C2Y C3Y 1.51(2) . ?
C2Y N1Y 1.58(2) . ?
C2Y H2Y 1.0000 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 0.9800 . ?
C4Y O1Y 1.48(2) . ?
C4Y C5Y 1.56(2) . ?
C4Y H4Y 1.0000 . ?
C5Y C6Y 1.3900 . ?
C5Y C10Y 1.3900 . ?
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 H9Y 0.9500 . ?
C10Y H10Y 0.9500 . ?
N1Y H1Y4 0.9200 . ?
N1Y H1Y5 0.9200 . ?
P1A O3A 1.471(12) . ?
P1A O2A 1.583(12) . ?
P1A O1A 1.617(13) . ?
P1A C12A 1.670(12) . ?
O1A C3A 1.415(19) . ?
O2A C5B 1.432(19) . ?
C1A C2A 1.39(2) . ?
C1A C6A 1.41(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.39(2) . ?
C2A C8A 1.51(2) . ?
C3A C4A 1.42(2) . ?
C4A C5A 1.40(3) . ?
C4A C7A 1.54(2) . ?
C5A C6A 1.41(2) . ?
C5A O2D 1.434(19) . ?
C6A C8D 1.51(2) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.50(2) . ?
C8A C6B 1.57(2) . ?
C9A C10A 1.48(2) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.52(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
P1B O3B 1.429(13) . ?
P1B O2B 1.617(11) . ?
P1B O1B 1.619(12) . ?
P1B C12B 1.815(13) . ?
O1B C3B 1.454(19) . ?
O2B C5C 1.396(19) . ?
C1B C6B 1.36(2) . ?
C1B C2B 1.38(2) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.39(2) . ?
C2B C8B 1.57(2) . ?
C3B C4B 1.34(2) . ?
C4B C5B 1.41(2) . ?
C4B C7B 1.49(2) . ?
C5B C6B 1.36(2) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.50(2) . ?
C8B C6C 1.53(2) . ?
C9B C10B 1.56(2) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.50(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.37(3) . ?
C13B C14B 1.33(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
P1C O3C 1.435(13) . ?
P1C O2C 1.565(12) . ?
P1C O1C 1.630(12) . ?
P1C C12C 1.75(2) . ?
O1C C3C 1.393(19) . ?
O2C C5D 1.49(2) . ?
C1C C2C 1.36(2) . ?
C1C C6C 1.36(2) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.37(2) . ?
C2C C8C 1.55(2) . ?
C3C C4C 1.47(2) . ?
C4C C7C 1.39(2) . ?
C4C C5C 1.46(2) . ?
C5C C6C 1.37(2) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C9C 1.58(2) . ?
C8C C6D 1.58(2) . ?
C9C C10C 1.51(3) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.61(3) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C17C 1.28(2) . ?
C12C C13C 1.35(3) . ?
C13C C14C 1.26(3) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.35(3) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.41(3) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.30(3) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
P1D O3D 1.448(12) . ?
P1D O1D 1.571(12) . ?
P1D O2D 1.589(12) . ?
P1D C12D 1.747(18) . ?
O1D C3D 1.44(2) . ?
C1D C2D 1.33(2) . ?
C1D C6D 1.36(2) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.39(2) . ?
C2D C8D 1.63(3) . ?
C3D C4D 1.34(2) . ?
C4D C5D 1.42(2) . ?
C4D C7D 1.54(2) . ?
C5D C6D 1.32(2) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D C9D 1.45(2) . ?
C9D C10D 1.48(3) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.25(4) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D C13D 1.32(2) . ?
C12D C17D 1.40(2) . ?
C13D C14D 1.42(3) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.39(3) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.37(3) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.30(2) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
P1E O3E 1.483(12) . ?
P1E O2E 1.585(12) . ?
P1E O1E 1.600(12) . ?
P1E C12E 1.709(17) . ?
O1E C3E 1.444(18) . ?
O2E C3F 1.411(18) . ?
C1E C2E 1.37(2) . ?
C1E C6E 1.39(2) . ?
C1E H1E 0.9500 . ?
C2E C3E 1.38(2) . ?
C2E C8E 1.52(2) . ?
C3E C4E 1.35(2) . ?
C4E C5E 1.38(2) . ?
C4E C7E 1.53(2) . ?
C5E C6E 1.39(2) . ?
C5E O2H 1.442(19) . ?
C6E C8H 1.45(2) . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C8E C9E 1.55(2) . ?
C8E C2F 1.56(2) . ?
C9E C10E 1.57(2) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.62(3) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E H11M 0.9800 . ?
C11E H11N 0.9800 . ?
C11E H11O 0.9800 . ?
C12E C17E 1.32(2) . ?
C12E C13E 1.37(3) . ?
C13E C14E 1.45(3) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.36(3) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.31(3) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.42(3) . ?
C16E H16E 0.9500 . ?
C17E H17E 0.9500 . ?
P1F O3F 1.458(12) . ?
P1F O2F 1.525(13) . ?
P1F O1F 1.609(11) . ?
P1F C12F 1.80(2) . ?
O1F C5F 1.432(18) . ?
O2F C3G 1.52(2) . ?
C1F C2F 1.39(2) . ?
C1F C6F 1.44(2) . ?
C1F H1F 0.9500 . ?
C2F C3F 1.39(2) . ?
C3F C4F 1.41(2) . ?
C4F C5F 1.38(2) . ?
C4F C7F 1.43(2) . ?
C5F C6F 1.39(2) . ?
C6F C8F 1.54(2) . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C8F C2G 1.45(3) . ?
C8F C9F 1.51(2) . ?
C9F C10F 1.58(2) . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C10F C11F 1.55(3) . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
C11F H11P 0.9800 . ?
C11F H11Q 0.9800 . ?
C11F H11R 0.9800 . ?
C12F C17F 1.30(3) . ?
C12F C13F 1.37(3) . ?
C13F C14F 1.22(4) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.39(4) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.48(4) . ?
C15F H15F 0.9500 . ?
C16F C17F 1.38(3) . ?
C16F H16F 0.9500 . ?
C17F H17F 0.9500 . ?
P1G O3G 1.455(12) . ?
P1G O1G 1.575(13) . ?
P1G O2G 1.586(12) . ?
P1G C12G 1.714(18) . ?
O1G C5G 1.450(19) . ?
O2G C5H 1.45(2) . ?
C1G C2G 1.37(2) . ?
C1G C6G 1.40(2) . ?
C1G H1G 0.9500 . ?
C2G C3G 1.36(3) . ?
C3G C4G 1.43(3) . ?
C4G C5G 1.38(2) . ?
C4G C7G 1.54(2) . ?
C5G C6G 1.40(2) . ?
C6G C8G 1.53(2) . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G C6H 1.56(2) . ?
C8G C9G 1.57(2) . ?
C9G C10G 1.54(2) . ?
C9G H9G1 0.9900 . ?
C9G H9G2 0.9900 . ?
C10G C11G 1.47(3) . ?
C10G H10M 0.9900 . ?
C10G H10N 0.9900 . ?
C11G H11S 0.9800 . ?
C11G H11T 0.9800 . ?
C11G H11U 0.9800 . ?
C12G C17G 1.32(3) . ?
C12G C13G 1.38(3) . ?
C13G C14G 1.46(3) . ?
C13G H13G 0.9500 . ?
C14G C15G 1.36(3) . ?
C14G H14G 0.9500 . ?
C15G C16G 1.46(3) . ?
C15G H15G 0.9500 . ?
C16G C17G 1.41(3) . ?
C16G H16G 0.9500 . ?
C17G H17G 0.9500 . ?
P1H O3H 1.485(13) . ?
P1H O2H 1.563(12) . ?
P1H O1H 1.633(13) . ?
P1H C12H 1.738(18) . ?
O1H C3H 1.381(19) . ?
C1H C6H 1.41(2) . ?
C1H C2H 1.42(2) . ?
C1H H1H 0.9500 . ?
C2H C3H 1.40(2) . ?
C2H C8H 1.47(2) . ?
C3H C4H 1.36(2) . ?
C4H C5H 1.37(2) . ?
C4H C7H 1.58(2) . ?
C5H C6H 1.44(2) . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H C9H 1.51(2) . ?
C9H C10H 1.44(3) . ?
C9H H9H1 0.9900 . ?
C9H H9H2 0.9900 . ?
C10H C11H 1.48(3) . ?
C10H H10O 0.9900 . ?
C10H H10P 0.9900 . ?
C11H H11V 0.9800 . ?
C11H H11W 0.9800 . ?
C11H H11$ 0.9800 . ?
C12H C17H 1.38(2) . ?
C12H C13H 1.39(3) . ?
C13H C14H 1.43(3) . ?
C13H H13H 0.9500 . ?
C14H C15H 1.41(3) . ?
C14H H14H 0.9500 . ?
C15H C16H 1.39(3) . ?
C15H H15H 0.9500 . ?
C16H C17H 1.38(3) . ?
C16H H16H 0.9500 . ?
C17H H17H 0.9500 . ?
C1S O1S 1.51(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
C2S O2S 1.504(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O2S H2S 0.8400 . ?

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
N1X C1X H1X1 109.5 . . ?
N1X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
N1X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
N1X C2X C4X 111.0(14) . . ?
N1X C2X C3X 107.7(15) . . ?
C4X C2X C3X 113.3(16) . . ?
N1X C2X H2X 108.2 . . ?
C4X C2X H2X 108.2 . . ?
C3X C2X H2X 108.2 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
C5X C4X C2X 113.8(16) . . ?
C5X C4X O1X 112.0(16) . . ?
C2X C4X O1X 107.0(15) . . ?
C5X C4X H4X 107.9 . . ?
C2X C4X H4X 107.9 . . ?
O1X C4X H4X 107.9 . . ?
C6X C5X C10X 126.1(19) . . ?
C6X C5X C4X 118.0(18) . . ?
C10X C5X C4X 115.9(19) . . ?
C5X C6X C7X 119.1(19) . . ?
C5X C6X H6X 120.4 . . ?
C7X C6X H6X 120.4 . . ?
C8X C7X C6X 118(2) . . ?
C8X C7X H7X 121.0 . . ?
C6X C7X H7X 121.0 . . ?
C7X C8X C9X 123(3) . . ?
C7X C8X H8X 118.4 . . ?
C9X C8X H8X 118.4 . . ?
C10X C9X C8X 117(2) . . ?
C10X C9X H9X 121.7 . . ?
C8X C9X H9X 121.7 . . ?
C9X C10X C5X 117(2) . . ?
C9X C10X H10X 121.6 . . ?
C5X C10X H10X 121.6 . . ?
C2X N1X C1X 118.3(14) . . ?
C2X N1X H1X4 107.7 . . ?
C1X N1X H1X4 107.7 . . ?
C2X N1X H1X5 107.7 . . ?
C1X N1X H1X5 107.7 . . ?
H1X4 N1X H1X5 107.1 . . ?
N1Y C1Y H1Y1 109.5 . . ?
N1Y C1Y H1Y2 109.5 . . ?
H1Y1 C1Y H1Y2 109.5 . . ?
N1Y C1Y H1Y3 109.5 . . ?
H1Y1 C1Y H1Y3 109.5 . . ?
H1Y2 C1Y H1Y3 109.5 . . ?
C4Y C2Y C3Y 114.0(17) . . ?
C4Y C2Y N1Y 107.6(16) . . ?
C3Y C2Y N1Y 105.3(15) . . ?
C4Y C2Y H2Y 109.9 . . ?
C3Y C2Y H2Y 109.9 . . ?
N1Y C2Y H2Y 109.9 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
O1Y C4Y C2Y 106.5(15) . . ?
O1Y C4Y C5Y 111.8(15) . . ?
C2Y C4Y C5Y 109.3(17) . . ?
O1Y C4Y H4Y 109.8 . . ?
C2Y C4Y H4Y 109.8 . . ?
C5Y C4Y H4Y 109.8 . . ?
C6Y C5Y C10Y 120.0 . . ?
C6Y C5Y C4Y 116.9(14) . . ?
C10Y C5Y C4Y 123.1(14) . . ?
C5Y C6Y C7Y 120.0 . . ?
C5Y C6Y H6Y 120.0 . . ?
C7Y C6Y H6Y 120.0 . . ?
C6Y C7Y C8Y 120.0 . . ?
C6Y C7Y H7Y 120.0 . . ?
C8Y C7Y H7Y 120.0 . . ?
C9Y C8Y C7Y 120.0 . . ?
C9Y C8Y H8Y 120.0 . . ?
C7Y C8Y H8Y 120.0 . . ?
C8Y C9Y C10Y 120.0 . . ?
C8Y C9Y H9Y 120.0 . . ?
C10Y C9Y H9Y 120.0 . . ?
C9Y C10Y C5Y 120.0 . . ?
C9Y C10Y H10Y 120.0 . . ?
C5Y C10Y H10Y 120.0 . . ?
C1Y N1Y C2Y 118.7(14) . . ?
C1Y N1Y H1Y4 107.6 . . ?
C2Y N1Y H1Y4 107.6 . . ?
C1Y N1Y H1Y5 107.6 . . ?
C2Y N1Y H1Y5 107.6 . . ?
H1Y4 N1Y H1Y5 107.1 . . ?
O3A P1A O2A 112.1(7) . . ?
O3A P1A O1A 113.1(7) . . ?
O2A P1A O1A 107.4(6) . . ?
O3A P1A C12A 115.4(7) . . ?
O2A P1A C12A 106.2(7) . . ?
O1A P1A C12A 101.7(6) . . ?
C3A O1A P1A 121.4(10) . . ?
C5B O2A P1A 120.5(11) . . ?
C2A C1A C6A 121.4(17) . . ?
C2A C1A H1A 119.3 . . ?
C6A C1A H1A 119.3 . . ?
C3A C2A C1A 118.0(15) . . ?
C3A C2A C8A 119.4(17) . . ?
C1A C2A C8A 122.6(16) . . ?
C2A C3A C4A 125.6(16) . . ?
C2A C3A O1A 120.8(15) . . ?
C4A C3A O1A 113.6(14) . . ?
C5A C4A C3A 112.2(16) . . ?
C5A C4A C7A 122.8(17) . . ?
C3A C4A C7A 125.0(16) . . ?
C4A C5A C6A 126.0(17) . . ?
C4A C5A O2D 115.2(16) . . ?
C6A C5A O2D 118.6(18) . . ?
C1A C6A C5A 116.8(17) . . ?
C1A C6A C8D 120.8(16) . . ?
C5A C6A C8D 122.4(17) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2A C8A C9A 111.9(14) . . ?
C2A C8A C6B 108.1(13) . . ?
C9A C8A C6B 111.9(14) . . ?
C10A C9A C8A 113.6(16) . . ?
C10A C9A H9A1 108.8 . . ?
C8A C9A H9A1 108.8 . . ?
C10A C9A H9A2 108.8 . . ?
C8A C9A H9A2 108.8 . . ?
H9A1 C9A H9A2 107.7 . . ?
C11A C10A C9A 114(2) . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A P1A 119.7(8) . . ?
C17A C12A P1A 119.9(7) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
O3B P1B O2B 111.9(7) . . ?
O3B P1B O1B 114.3(7) . . ?
O2B P1B O1B 106.4(6) . . ?
O3B P1B C12B 117.4(7) . . ?
O2B P1B C12B 102.4(6) . . ?
O1B P1B C12B 103.0(7) . . ?
C3B O1B P1B 119.4(11) . . ?
C5C O2B P1B 119.1(11) . . ?
C6B C1B C2B 120.6(16) . . ?
C6B C1B H1B 119.7 . . ?
C2B C1B H1B 119.7 . . ?
C3B C2B C1B 116.6(15) . . ?
C3B C2B C8B 123.0(16) . . ?
C1B C2B C8B 120.1(16) . . ?
C4B C3B C2B 127.0(17) . . ?
C4B C3B O1B 116.9(16) . . ?
C2B C3B O1B 116.0(17) . . ?
C3B C4B C5B 111.8(17) . . ?
C3B C4B C7B 121.9(18) . . ?
C5B C4B C7B 126.4(16) . . ?
C6B C5B C4B 125.4(15) . . ?
C6B C5B O2A 121.4(16) . . ?
C4B C5B O2A 113.1(17) . . ?
C1B C6B C5B 118.3(16) . . ?
C1B C6B C8A 122.1(16) . . ?
C5B C6B C8A 119.4(15) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C9B C8B C6C 114.2(15) . . ?
C9B C8B C2B 110.9(15) . . ?
C6C C8B C2B 112.7(13) . . ?
C8B C9B C10B 117.6(14) . . ?
C8B C9B H9B1 107.9 . . ?
C10B C9B H9B1 107.9 . . ?
C8B C9B H9B2 107.9 . . ?
C10B C9B H9B2 107.9 . . ?
H9B1 C9B H9B2 107.2 . . ?
C11B C10B C9B 118.1(15) . . ?
C11B C10B H10C 107.8 . . ?
C9B C10B H10C 107.8 . . ?
C11B C10B H10D 107.8 . . ?
C9B C10B H10D 107.8 . . ?
H10C C10B H10D 107.1 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 120.2(10) . . ?
C13B C12B P1B 118.8(6) . . ?
C17B C12B P1B 120.6(10) . . ?
C14B C13B C12B 121.8(12) . . ?
C14B C13B H13B 119.1 . . ?
C12B C13B H13B 119.1 . . ?
C15B C14B C13B 119.3(10) . . ?
C15B C14B H14B 120.3 . . ?
C13B C14B H14B 120.3 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 118.6(8) . . ?
C16B C17B H17B 120.7 . . ?
C12B C17B H17B 120.7 . . ?
O3C P1C O2C 113.4(8) . . ?
O3C P1C O1C 112.7(7) . . ?
O2C P1C O1C 107.1(7) . . ?
O3C P1C C12C 116.1(9) . . ?
O2C P1C C12C 103.7(8) . . ?
O1C P1C C12C 102.8(8) . . ?
C3C O1C P1C 119.0(10) . . ?
C5D O2C P1C 116.1(10) . . ?
C2C C1C C6C 120.7(16) . . ?
C2C C1C H1C 119.7 . . ?
C6C C1C H1C 119.7 . . ?
C1C C2C C3C 121.4(16) . . ?
C1C C2C C8C 125.0(15) . . ?
C3C C2C C8C 113.3(15) . . ?
C2C C3C O1C 124.4(15) . . ?
C2C C3C C4C 122.3(16) . . ?
O1C C3C C4C 113.2(15) . . ?
C7C C4C C5C 121.8(17) . . ?
C7C C4C C3C 125.7(18) . . ?
C5C C4C C3C 111.3(16) . . ?
C6C C5C O2B 124.4(16) . . ?
C6C C5C C4C 123.8(16) . . ?
O2B C5C C4C 111.8(16) . . ?
C1C C6C C5C 120.1(16) . . ?
C1C C6C C8B 122.6(16) . . ?
C5C C6C C8B 117.1(17) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C2C C8C C9C 109.5(13) . . ?
C2C C8C C6D 109.5(13) . . ?
C9C C8C C6D 112.1(14) . . ?
C10C C9C C8C 113.1(18) . . ?
C10C C9C H9C1 109.0 . . ?
C8C C9C H9C1 109.0 . . ?
C10C C9C H9C2 109.0 . . ?
C8C C9C H9C2 109.0 . . ?
H9C1 C9C H9C2 107.8 . . ?
C9C C10C C11C 111.9(18) . . ?
C9C C10C H10E 109.2 . . ?
C11C C10C H10E 109.2 . . ?
C9C C10C H10F 109.2 . . ?
C11C C10C H10F 109.2 . . ?
H10E C10C H10F 107.9 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C17C C12C C13C 117(2) . . ?
C17C C12C P1C 123.0(18) . . ?
C13C C12C P1C 120.1(16) . . ?
C14C C13C C12C 121(2) . . ?
C14C C13C H13C 119.7 . . ?
C12C C13C H13C 119.7 . . ?
C13C C14C C15C 123(3) . . ?
C13C C14C H14C 118.6 . . ?
C15C C14C H14C 118.6 . . ?
C14C C15C C16C 116(2) . . ?
C14C C15C H15C 121.8 . . ?
C16C C15C H15C 121.8 . . ?
C17C C16C C15C 115(3) . . ?
C17C C16C H16C 122.3 . . ?
C15C C16C H16C 122.3 . . ?
C12C C17C C16C 127(3) . . ?
C12C C17C H17C 116.4 . . ?
C16C C17C H17C 116.4 . . ?
O3D P1D O1D 113.1(7) . . ?
O3D P1D O2D 113.4(7) . . ?
O1D P1D O2D 105.4(7) . . ?
O3D P1D C12D 119.3(8) . . ?
O1D P1D C12D 100.8(8) . . ?
O2D P1D C12D 103.1(8) . . ?
C3D O1D P1D 123.0(10) . . ?
C5A O2D P1D 120.5(10) . . ?
C2D C1D C6D 121.9(16) . . ?
C2D C1D H1D 119.1 . . ?
C6D C1D H1D 119.1 . . ?
C1D C2D C3D 118.5(18) . . ?
C1D C2D C8D 123.0(16) . . ?
C3D C2D C8D 118.5(18) . . ?
C4D C3D C2D 123.0(18) . . ?
C4D C3D O1D 115.9(16) . . ?
C2D C3D O1D 121.0(18) . . ?
C3D C4D C5D 114.0(17) . . ?
C3D C4D C7D 125.5(16) . . ?
C5D C4D C7D 120.5(16) . . ?
C6D C5D C4D 124.5(17) . . ?
C6D C5D O2C 119.7(18) . . ?
C4D C5D O2C 114.8(18) . . ?
C5D C6D C1D 117.7(16) . . ?
C5D C6D C8C 120.1(18) . . ?
C1D C6D C8C 121.8(15) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C9D C8D C6A 113.4(16) . . ?
C9D C8D C2D 115.2(15) . . ?
C6A C8D C2D 107.2(13) . . ?
C10D C9D C8D 114.9(19) . . ?
C10D C9D H9D1 108.5 . . ?
C8D C9D H9D1 108.5 . . ?
C10D C9D H9D2 108.5 . . ?
C8D C9D H9D2 108.5 . . ?
H9D1 C9D H9D2 107.5 . . ?
C11D C10D C9D 122(3) . . ?
C11D C10D H10G 106.9 . . ?
C9D C10D H10G 106.9 . . ?
C11D C10D H10H 106.9 . . ?
C9D C10D H10H 106.9 . . ?
H10G C10D H10H 106.7 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C13D C12D C17D 120.2(17) . . ?
C13D C12D P1D 117.9(15) . . ?
C17D C12D P1D 121.7(14) . . ?
C12D C13D C14D 120(2) . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 117(2) . . ?
C15D C14D H14D 121.5 . . ?
C13D C14D H14D 121.5 . . ?
C16D C15D C14D 121(2) . . ?
C16D C15D H15D 119.6 . . ?
C14D C15D H15D 119.6 . . ?
C17D C16D C15D 120.2(19) . . ?
C17D C16D H16D 119.9 . . ?
C15D C16D H16D 119.9 . . ?
C16D C17D C12D 121.3(18) . . ?
C16D C17D H17D 119.4 . . ?
C12D C17D H17D 119.4 . . ?
O3E P1E O2E 113.1(7) . . ?
O3E P1E O1E 112.5(7) . . ?
O2E P1E O1E 105.3(6) . . ?
O3E P1E C12E 117.9(9) . . ?
O2E P1E C12E 104.1(8) . . ?
O1E P1E C12E 102.6(7) . . ?
C3E O1E P1E 119.6(10) . . ?
C3F O2E P1E 119.2(10) . . ?
C2E C1E C6E 126.9(16) . . ?
C2E C1E H1E 116.5 . . ?
C6E C1E H1E 116.5 . . ?
C1E C2E C3E 114.7(15) . . ?
C1E C2E C8E 125.9(16) . . ?
C3E C2E C8E 119.2(15) . . ?
C4E C3E C2E 125.5(16) . . ?
C4E C3E O1E 117.9(16) . . ?
C2E C3E O1E 116.6(15) . . ?
C3E C4E C5E 114.3(16) . . ?
C3E C4E C7E 120.5(17) . . ?
C5E C4E C7E 125.2(16) . . ?
C4E C5E C6E 127.6(16) . . ?
C4E C5E O2H 115.3(16) . . ?
C6E C5E O2H 117.0(17) . . ?
C5E C6E C1E 110.9(16) . . ?
C5E C6E C8H 122.1(17) . . ?
C1E C6E C8H 127.0(16) . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C2E C8E C9E 111.2(14) . . ?
C2E C8E C2F 106.2(14) . . ?
C9E C8E C2F 112.7(14) . . ?
C8E C9E C10E 112.5(14) . . ?
C8E C9E H9E1 109.1 . . ?
C10E C9E H9E1 109.1 . . ?
C8E C9E H9E2 109.1 . . ?
C10E C9E H9E2 109.1 . . ?
H9E1 C9E H9E2 107.8 . . ?
C9E C10E C11E 108.3(16) . . ?
C9E C10E H10I 110.0 . . ?
C11E C10E H10I 110.0 . . ?
C9E C10E H10J 110.0 . . ?
C11E C10E H10J 110.0 . . ?
H10I C10E H10J 108.4 . . ?
C10E C11E H11M 109.5 . . ?
C10E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C17E C12E C13E 115.9(18) . . ?
C17E C12E P1E 122.1(15) . . ?
C13E C12E P1E 122.0(16) . . ?
C14E C13E C12E 127(2) . . ?
C14E C13E H13E 116.3 . . ?
C12E C13E H13E 116.3 . . ?
C13E C14E C15E 108(2) . . ?
C13E C14E H14E 126.1 . . ?
C15E C14E H14E 126.1 . . ?
C16E C15E C14E 128(2) . . ?
C16E C15E H15E 115.8 . . ?
C14E C15E H15E 115.8 . . ?
C15E C16E C17E 117(2) . . ?
C15E C16E H16E 121.3 . . ?
C17E C16E H16E 121.3 . . ?
C12E C17E C16E 121.4(19) . . ?
C12E C17E H17E 119.3 . . ?
C16E C17E H17E 119.3 . . ?
O3F P1F O2F 114.3(7) . . ?
O3F P1F O1F 113.9(7) . . ?
O2F P1F O1F 106.0(6) . . ?
O3F P1F C12F 119.8(9) . . ?
O2F P1F C12F 99.7(8) . . ?
O1F P1F C12F 101.1(9) . . ?
C5F O1F P1F 117.8(10) . . ?
C3G O2F P1F 121.5(11) . . ?
C2F C1F C6F 122.2(17) . . ?
C2F C1F H1F 118.9 . . ?
C6F C1F H1F 118.9 . . ?
C1F C2F C3F 117.3(17) . . ?
C1F C2F C8E 123.6(17) . . ?
C3F C2F C8E 119.0(15) . . ?
C2F C3F O2E 118.3(15) . . ?
C2F C3F C4F 124.5(16) . . ?
O2E C3F C4F 117.1(15) . . ?
C5F C4F C3F 114.3(15) . . ?
C5F C4F C7F 121.1(16) . . ?
C3F C4F C7F 124.5(15) . . ?
C6F C5F C4F 126.5(16) . . ?
C6F C5F O1F 117.6(14) . . ?
C4F C5F O1F 115.9(15) . . ?
C5F C6F C1F 115.2(15) . . ?
C5F C6F C8F 120.3(15) . . ?
C1F C6F C8F 124.4(15) . . ?
C4F C7F H7F1 109.5 . . ?
C4F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
C4F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C2G C8F C9F 107.4(14) . . ?
C2G C8F C6F 109.2(14) . . ?
C9F C8F C6F 110.6(14) . . ?
C8F C9F C10F 112.8(14) . . ?
C8F C9F H9F1 109.0 . . ?
C10F C9F H9F1 109.0 . . ?
C8F C9F H9F2 109.0 . . ?
C10F C9F H9F2 109.0 . . ?
H9F1 C9F H9F2 107.8 . . ?
C9F C10F C11F 112.6(17) . . ?
C9F C10F H10K 109.1 . . ?
C11F C10F H10K 109.1 . . ?
C9F C10F H10L 109.1 . . ?
C11F C10F H10L 109.1 . . ?
H10K C10F H10L 107.8 . . ?
C10F C11F H11P 109.5 . . ?
C10F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C17F C12F C13F 121(2) . . ?
C17F C12F P1F 126.6(16) . . ?
C13F C12F P1F 112.6(19) . . ?
C14F C13F C12F 121(3) . . ?
C14F C13F H13F 119.7 . . ?
C12F C13F H13F 119.7 . . ?
C13F C14F C15F 122(4) . . ?
C13F C14F H14F 118.8 . . ?
C15F C14F H14F 118.8 . . ?
C14F C15F C16F 120(2) . . ?
C14F C15F H15F 120.1 . . ?
C16F C15F H15F 120.1 . . ?
C17F C16F C15F 111(2) . . ?
C17F C16F H16F 124.7 . . ?
C15F C16F H16F 124.7 . . ?
C12F C17F C16F 125(2) . . ?
C12F C17F H17F 117.3 . . ?
C16F C17F H17F 117.3 . . ?
O3G P1G O1G 114.6(8) . . ?
O3G P1G O2G 114.5(8) . . ?
O1G P1G O2G 107.5(7) . . ?
O3G P1G C12G 117.5(9) . . ?
O1G P1G C12G 100.9(8) . . ?
O2G P1G C12G 99.9(8) . . ?
C5G O1G P1G 121.9(11) . . ?
C5H O2G P1G 120.2(11) . . ?
C2G C1G C6G 124.0(17) . . ?
C2G C1G H1G 118.0 . . ?
C6G C1G H1G 118.0 . . ?
C1G C2G C3G 113(2) . . ?
C1G C2G C8F 129.4(16) . . ?
C3G C2G C8F 117.2(18) . . ?
C2G C3G C4G 130.0(19) . . ?
C2G C3G O2F 121.0(18) . . ?
C4G C3G O2F 108(2) . . ?
C5G C4G C3G 110.2(17) . . ?
C5G C4G C7G 124.5(17) . . ?
C3G C4G C7G 125.2(18) . . ?
C4G C5G C6G 125.7(17) . . ?
C4G C5G O1G 116.3(15) . . ?
C6G C5G O1G 117.8(15) . . ?
C5G C6G C1G 116.2(16) . . ?
C5G C6G C8G 120.8(17) . . ?
C1G C6G C8G 122.8(17) . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C6G C8G C6H 108.1(13) . . ?
C6G C8G C9G 109.7(14) . . ?
C6H C8G C9G 110.6(16) . . ?
C10G C9G C8G 113.5(16) . . ?
C10G C9G H9G1 108.9 . . ?
C8G C9G H9G1 108.9 . . ?
C10G C9G H9G2 108.9 . . ?
C8G C9G H9G2 108.9 . . ?
H9G1 C9G H9G2 107.7 . . ?
C11G C10G C9G 108.4(17) . . ?
C11G C10G H10M 110.0 . . ?
C9G C10G H10M 110.0 . . ?
C11G C10G H10N 110.0 . . ?
C9G C10G H10N 110.0 . . ?
H10M C10G H10N 108.4 . . ?
C10G C11G H11S 109.5 . . ?
C10G C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10G C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C17G C12G C13G 116.0(19) . . ?
C17G C12G P1G 125.9(15) . . ?
C13G C12G P1G 118.1(16) . . ?
C12G C13G C14G 125(2) . . ?
C12G C13G H13G 117.3 . . ?
C14G C13G H13G 117.3 . . ?
C15G C14G C13G 112(2) . . ?
C15G C14G H14G 124.1 . . ?
C13G C14G H14G 124.1 . . ?
C14G C15G C16G 127(2) . . ?
C14G C15G H15G 116.4 . . ?
C16G C15G H15G 116.4 . . ?
C17G C16G C15G 111(2) . . ?
C17G C16G H16G 124.3 . . ?
C15G C16G H16G 124.3 . . ?
C12G C17G C16G 128(2) . . ?
C12G C17G H17G 116.2 . . ?
C16G C17G H17G 116.2 . . ?
O3H P1H O2H 113.2(7) . . ?
O3H P1H O1H 113.8(7) . . ?
O2H P1H O1H 105.6(6) . . ?
O3H P1H C12H 117.0(8) . . ?
O2H P1H C12H 104.5(8) . . ?
O1H P1H C12H 101.3(7) . . ?
C3H O1H P1H 120.8(11) . . ?
C5E O2H P1H 119.6(11) . . ?
C6H C1H C2H 123.1(15) . . ?
C6H C1H H1H 118.5 . . ?
C2H C1H H1H 118.5 . . ?
C3H C2H C1H 114.9(16) . . ?
C3H C2H C8H 121.2(17) . . ?
C1H C2H C8H 123.1(16) . . ?
C4H C3H O1H 116.3(15) . . ?
C4H C3H C2H 125.4(17) . . ?
O1H C3H C2H 118.3(16) . . ?
C5H C4H C3H 117.7(17) . . ?
C5H C4H C7H 117.7(17) . . ?
C3H C4H C7H 124.6(17) . . ?
C4H C5H C6H 122.9(17) . . ?
C4H C5H O2G 119.0(16) . . ?
C6H C5H O2G 117.9(15) . . ?
C1H C6H C5H 115.6(15) . . ?
C1H C6H C8G 123.6(16) . . ?
C5H C6H C8G 120.6(15) . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C6E C8H C2H 107.6(14) . . ?
C6E C8H C9H 116.2(16) . . ?
C2H C8H C9H 112.6(15) . . ?
C10H C9H C8H 118.3(18) . . ?
C10H C9H H9H1 107.7 . . ?
C8H C9H H9H1 107.7 . . ?
C10H C9H H9H2 107.7 . . ?
C8H C9H H9H2 107.7 . . ?
H9H1 C9H H9H2 107.1 . . ?
C9H C10H C11H 117(2) . . ?
C9H C10H H10O 108.1 . . ?
C11H C10H H10O 108.1 . . ?
C9H C10H H10P 108.1 . . ?
C11H C10H H10P 108.1 . . ?
H10O C10H H10P 107.3 . . ?
C10H C11H H11V 109.5 . . ?
C10H C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10H C11H H11$ 109.5 . . ?
H11V C11H H11$ 109.5 . . ?
H11W C11H H11$ 109.5 . . ?
C17H C12H C13H 118.6(18) . . ?
C17H C12H P1H 124.9(15) . . ?
C13H C12H P1H 116.4(14) . . ?
C12H C13H C14H 121(2) . . ?
C12H C13H H13H 119.4 . . ?
C14H C13H H13H 119.4 . . ?
C15H C14H C13H 112(2) . . ?
C15H C14H H14H 123.9 . . ?
C13H C14H H14H 123.9 . . ?
C16H C15H C14H 131(2) . . ?
C16H C15H H15H 114.7 . . ?
C14H C15H H15H 114.7 . . ?
C15H C16H C17H 110(2) . . ?
C15H C16H H16H 124.9 . . ?
C17H C16H H16H 124.9 . . ?
C12H C17H C16H 127(2) . . ?
C12H C17H H17H 116.7 . . ?
C16H C17H H17H 116.7 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_efen11
_database_code_depnum_ccdc_archive 'CCDC 1034907'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H68 P4 O12), 2(C10 H16 N O Cl), 4(H2 O), (C H4 O)'
_chemical_formula_sum            'C157 H180 Cl2 N2 O31 P8'
_chemical_formula_weight         2909.69
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   13.898(2)
_cell_length_b                   37.849(5)
_cell_length_c                   15.383(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.633(2)
_cell_angle_gamma                90.00
_cell_volume                     8088.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    1294
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      23.36

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3076
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            75584
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1396
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         23.36
_reflns_number_total             23446
_reflns_number_gt                13003
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1760P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(12)
_refine_ls_number_reflns         23446
_refine_ls_number_parameters     1733
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2468
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Cl1X Cl 0.1780(2) 0.15983(10) 0.3229(2) 0.0717(10) Uani 1 1 d . . .
O1X O -0.3874(5) 0.08646(19) 0.5006(5) 0.0542(19) Uani 1 1 d . . .
H1X H -0.3488 0.0705 0.5111 0.081 Uiso 1 1 calc R . .
N1X N -0.3186(7) 0.1487(2) 0.4373(5) 0.051(2) Uani 1 1 d . . .
H1X1 H -0.3266 0.1695 0.4097 0.062 Uiso 1 1 calc R . .
H1X2 H -0.3372 0.1316 0.3998 0.062 Uiso 1 1 calc R . .
C1X C -0.2119(8) 0.1439(4) 0.4585(7) 0.059(3) Uani 1 1 d . . .
H1X3 H -0.1915 0.1610 0.5012 0.088 Uiso 1 1 calc R . .
H1X4 H -0.1760 0.1471 0.4067 0.088 Uiso 1 1 calc R . .
H1X5 H -0.2008 0.1205 0.4810 0.088 Uiso 1 1 calc R . .
C2X C -0.3831(8) 0.1480(3) 0.5110(7) 0.051(3) Uani 1 1 d . . .
H2X H -0.3673 0.1681 0.5489 0.061 Uiso 1 1 calc R . .
C3X C -0.4828(11) 0.1529(4) 0.4744(10) 0.094(5) Uani 1 1 d . . .
H3X1 H -0.5028 0.1319 0.4438 0.141 Uiso 1 1 calc R . .
H3X2 H -0.4840 0.1726 0.4351 0.141 Uiso 1 1 calc R . .
H3X3 H -0.5259 0.1574 0.5209 0.141 Uiso 1 1 calc R . .
C4X C -0.3712(9) 0.1152(3) 0.5621(7) 0.050(3) Uani 1 1 d . . .
H4X H -0.3050 0.1139 0.5857 0.060 Uiso 1 1 calc R . .
C5X C -0.4400(9) 0.1115(3) 0.6350(7) 0.051(3) Uani 1 1 d . . .
C6X C -0.5271(8) 0.0957(3) 0.6261(7) 0.053(3) Uani 1 1 d . . .
H6X H -0.5453 0.0862 0.5724 0.064 Uiso 1 1 calc R . .
C7X C -0.5906(10) 0.0932(4) 0.6945(8) 0.085(4) Uani 1 1 d . . .
H7X H -0.6501 0.0821 0.6877 0.102 Uiso 1 1 calc R . .
C8X C -0.5600(10) 0.1081(4) 0.7743(9) 0.082(4) Uani 1 1 d . . .
H8X H -0.6004 0.1068 0.8214 0.099 Uiso 1 1 calc R . .
C9X C -0.4735(13) 0.1244(4) 0.7848(10) 0.098(5) Uani 1 1 d . . .
H9X H -0.4564 0.1347 0.8378 0.117 Uiso 1 1 calc R . .
C10X C -0.4094(10) 0.1257(4) 0.7150(8) 0.078(4) Uani 1 1 d . . .
H10X H -0.3486 0.1357 0.7222 0.094 Uiso 1 1 calc R . .
Cl1Y Cl -0.1990(2) -0.11066(8) 0.1796(2) 0.0592(8) Uani 1 1 d . . .
O1Y O 0.3582(6) -0.1105(2) -0.0870(5) 0.064(2) Uani 1 1 d . . .
H1Y H 0.3115 -0.1189 -0.1133 0.096 Uiso 1 1 calc R . .
N1Y N 0.2949(6) -0.0872(2) 0.0738(5) 0.043(2) Uani 1 1 d . . .
H1Y1 H 0.3128 -0.1100 0.0690 0.052 Uiso 1 1 calc R . .
H1Y2 H 0.3049 -0.0809 0.1297 0.052 Uiso 1 1 calc R . .
C1Y C 0.1922(8) -0.0851(3) 0.0542(7) 0.055(3) Uani 1 1 d . . .
H1Y3 H 0.1715 -0.0610 0.0583 0.082 Uiso 1 1 calc R . .
H1Y4 H 0.1582 -0.0993 0.0950 0.082 Uiso 1 1 calc R . .
H1Y5 H 0.1791 -0.0937 -0.0037 0.082 Uiso 1 1 calc R . .
C2Y C 0.3614(8) -0.0648(3) 0.0179(7) 0.054(3) Uani 1 1 d . . .
H2Y H 0.3468 -0.0398 0.0270 0.065 Uiso 1 1 calc R . .
C3Y C 0.4599(8) -0.0719(3) 0.0504(8) 0.065(3) Uani 1 1 d . . .
H3Y1 H 0.4783 -0.0954 0.0346 0.098 Uiso 1 1 calc R . .
H3Y2 H 0.4627 -0.0696 0.1126 0.098 Uiso 1 1 calc R . .
H3Y3 H 0.5032 -0.0552 0.0254 0.098 Uiso 1 1 calc R . .
C4Y C 0.3453(8) -0.0736(3) -0.0780(7) 0.050(3) Uani 1 1 d . . .
H4Y H 0.2780 -0.0682 -0.0934 0.060 Uiso 1 1 calc R . .
C5Y C 0.4062(8) -0.0516(4) -0.1339(8) 0.059(4) Uani 1 1 d . . .
C6Y C 0.3857(13) -0.0172(4) -0.1522(9) 0.098(5) Uani 1 1 d . . .
H6Y H 0.3316 -0.0070 -0.1284 0.117 Uiso 1 1 calc R . .
C7Y C 0.4402(14) 0.0023(6) -0.2025(12) 0.119(6) Uiso 1 1 d . . .
H7Y H 0.4194 0.0251 -0.2147 0.142 Uiso 1 1 calc R . .
C8Y C 0.5206(17) -0.0078(7) -0.2364(14) 0.144(8) Uiso 1 1 d . . .
H8Y H 0.5526 0.0079 -0.2719 0.173 Uiso 1 1 calc R . .
C9Y C 0.557(2) -0.0382(8) -0.2232(18) 0.186(11) Uiso 1 1 d . . .
H9Y H 0.6165 -0.0450 -0.2440 0.223 Uiso 1 1 calc R . .
C10Y C 0.4886(14) -0.0642(6) -0.1656(13) 0.122(6) Uiso 1 1 d . . .
H10Y H 0.5068 -0.0875 -0.1550 0.147 Uiso 1 1 calc R . .
P1A P -0.3126(2) 0.25059(8) 0.35890(18) 0.0424(7) Uani 1 1 d . . .
O1A O -0.2226(5) 0.26765(19) 0.4111(4) 0.0457(18) Uani 1 1 d . . .
O2A O -0.2761(5) 0.24304(18) 0.2633(4) 0.0424(18) Uani 1 1 d . . .
O3A O -0.3512(5) 0.2195(2) 0.4038(4) 0.050(2) Uani 1 1 d . . .
P1B P -0.3258(2) 0.09296(8) 0.20156(18) 0.0458(8) Uani 1 1 d . . .
O1B O -0.2887(5) 0.12578(18) 0.1445(4) 0.0420(18) Uani 1 1 d . . .
O2B O -0.2415(5) 0.06397(18) 0.1997(5) 0.0489(19) Uani 1 1 d . . .
O3B O -0.3532(6) 0.1030(2) 0.2894(4) 0.056(2) Uani 1 1 d . . .
P1C P -0.1476(2) 0.02767(8) 0.55276(19) 0.0466(8) Uani 1 1 d . . .
O1C O -0.1058(5) 0.01523(18) 0.4615(4) 0.0448(18) Uani 1 1 d . . .
O2C O -0.0588(5) 0.04110(18) 0.6095(4) 0.0419(18) Uani 1 1 d . . .
O3C O -0.2233(6) 0.0538(2) 0.5426(5) 0.062(2) Uani 1 1 d . . .
P1D P -0.1354(2) 0.18570(8) 0.72063(17) 0.0462(8) Uani 1 1 d . . .
O1D O -0.0500(5) 0.15802(19) 0.7282(4) 0.0459(19) Uani 1 1 d . . .
O2D O -0.0916(6) 0.21972(18) 0.6773(4) 0.050(2) Uani 1 1 d . . .
O3D O -0.2204(5) 0.17208(19) 0.6737(4) 0.0470(19) Uani 1 1 d . . .
P1E P 0.2945(2) -0.04065(7) 0.31389(18) 0.0400(7) Uani 1 1 d . . .
O1E O 0.2084(5) -0.01257(17) 0.3138(4) 0.0387(17) Uani 1 1 d . . .
O2E O 0.2574(5) -0.07423(17) 0.3649(4) 0.0378(17) Uani 1 1 d . . .
O3E O 0.3257(5) -0.0484(2) 0.2265(4) 0.0505(19) Uani 1 1 d . . .
P1F P 0.3007(2) -0.19245(7) 0.13582(18) 0.0412(7) Uani 1 1 d . . .
O1F O 0.2637(5) -0.18775(17) 0.2332(4) 0.0373(16) Uani 1 1 d . . .
O2F O 0.2189(5) -0.21073(18) 0.0837(4) 0.0414(18) Uani 1 1 d . . .
O3F O 0.3333(6) -0.15925(19) 0.0996(5) 0.053(2) Uani 1 1 d . . .
P1G P 0.1099(2) -0.13186(8) -0.22640(18) 0.0456(8) Uani 1 1 d . . .
O1G O 0.0716(5) -0.1670(2) -0.1797(4) 0.050(2) Uani 1 1 d . . .
O2G O 0.0214(5) -0.10599(18) -0.2314(4) 0.0440(18) Uani 1 1 d . . .
O3G O 0.1960(6) -0.1174(2) -0.1864(5) 0.058(2) Uani 1 1 d . . .
P1H P 0.1236(2) 0.02307(8) -0.04160(18) 0.0441(7) Uani 1 1 d . . .
O1H O 0.0779(5) 0.03555(18) 0.0481(4) 0.0434(18) Uani 1 1 d . . .
O2H O 0.0331(5) 0.00899(18) -0.1004(4) 0.0452(18) Uani 1 1 d . . .
O3H O 0.2000(5) -0.00298(19) -0.0300(5) 0.053(2) Uani 1 1 d . . .
C1A C -0.0075(8) 0.2125(3) 0.4512(6) 0.036(3) Uani 1 1 d . . .
H1A H 0.0425 0.2026 0.4205 0.043 Uiso 1 1 calc R . .
C2A C -0.0795(8) 0.2324(2) 0.4090(6) 0.035(3) Uani 1 1 d . . .
C3A C -0.1501(8) 0.2460(3) 0.4528(6) 0.038(3) Uani 1 1 d . . .
C4A C -0.1613(8) 0.2423(3) 0.5445(6) 0.040(3) Uani 1 1 d . . .
C5A C -0.0891(9) 0.2227(3) 0.5831(6) 0.047(3) Uani 1 1 d . . .
C6A C -0.0132(8) 0.2079(3) 0.5419(7) 0.042(3) Uani 1 1 d . . .
C7A C -0.2437(8) 0.2582(3) 0.5939(7) 0.056(3) Uani 1 1 d . . .
H7A1 H -0.3026 0.2465 0.5770 0.083 Uiso 1 1 calc R . .
H7A2 H -0.2488 0.2829 0.5807 0.083 Uiso 1 1 calc R . .
H7A3 H -0.2317 0.2552 0.6552 0.083 Uiso 1 1 calc R . .
C8A C -0.0737(7) 0.2372(3) 0.3077(6) 0.036(3) Uani 1 1 d . . .
H8A H -0.1070 0.2594 0.2934 0.043 Uiso 1 1 calc R . .
C9A C 0.0277(8) 0.2411(3) 0.2768(6) 0.044(3) Uani 1 1 d . . .
H9A1 H 0.0628 0.2194 0.2889 0.053 Uiso 1 1 calc R . .
H9A2 H 0.0594 0.2600 0.3091 0.053 Uiso 1 1 calc R . .
C10A C 0.0315(8) 0.2491(3) 0.1807(7) 0.050(3) Uani 1 1 d . . .
H10A H -0.0119 0.2685 0.1671 0.060 Uiso 1 1 calc R . .
H10B H 0.0090 0.2286 0.1482 0.060 Uiso 1 1 calc R . .
C11A C 0.1322(11) 0.2588(5) 0.1517(10) 0.109(6) Uani 1 1 d . . .
H11A H 0.1645 0.2724 0.1963 0.164 Uiso 1 1 calc R . .
H11B H 0.1274 0.2724 0.0991 0.164 Uiso 1 1 calc R . .
H11C H 0.1680 0.2376 0.1414 0.164 Uiso 1 1 calc R . .
C12A C -0.3900(9) 0.2870(3) 0.3462(8) 0.060(4) Uani 1 1 d . . .
C13A C -0.4036(14) 0.3009(6) 0.2685(15) 0.125(7) Uiso 1 1 d . . .
H13A H -0.3801 0.2898 0.2195 0.151 Uiso 1 1 calc R . .
C14A C -0.4563(19) 0.3340(8) 0.2610(18) 0.178(10) Uiso 1 1 d . . .
H14A H -0.4652 0.3454 0.2078 0.213 Uiso 1 1 calc R . .
C15A C -0.4929(14) 0.3480(6) 0.3378(13) 0.124(6) Uiso 1 1 d . . .
H15A H -0.5267 0.3692 0.3344 0.149 Uiso 1 1 calc R . .
C16A C -0.4824(15) 0.3333(6) 0.4122(15) 0.133(7) Uiso 1 1 d . . .
H16A H -0.5164 0.3409 0.4599 0.160 Uiso 1 1 calc R . .
C17A C -0.4162(12) 0.3048(5) 0.4184(12) 0.115(7) Uani 1 1 d . . .
H17A H -0.3905 0.2982 0.4725 0.139 Uiso 1 1 calc R . .
C1B C -0.0890(7) 0.1754(3) 0.2432(6) 0.036(3) Uani 1 1 d . . .
H1B H -0.0236 0.1725 0.2557 0.043 Uiso 1 1 calc R . .
C2B C -0.1379(7) 0.1477(3) 0.2057(6) 0.031(2) Uani 1 1 d . . .
C3B C -0.2342(8) 0.1537(3) 0.1867(6) 0.037(3) Uani 1 1 d . . .
C4B C -0.2848(7) 0.1841(3) 0.2069(6) 0.042(3) Uani 1 1 d . . .
C5B C -0.2294(8) 0.2102(3) 0.2453(6) 0.037(3) Uani 1 1 d . . .
C6B C -0.1309(7) 0.2082(3) 0.2643(6) 0.033(2) Uani 1 1 d . . .
C7B C -0.3890(8) 0.1882(3) 0.1862(8) 0.055(3) Uani 1 1 d . . .
H7B1 H -0.4237 0.1689 0.2108 0.083 Uiso 1 1 calc R . .
H7B2 H -0.3995 0.1884 0.1242 0.083 Uiso 1 1 calc R . .
H7B3 H -0.4114 0.2101 0.2101 0.083 Uiso 1 1 calc R . .
C8B C -0.0873(7) 0.1132(3) 0.1811(6) 0.037(2) Uani 1 1 d . . .
H8B H -0.1260 0.1027 0.1336 0.044 Uiso 1 1 calc R . .
C9B C 0.0123(8) 0.1192(3) 0.1464(7) 0.044(3) Uani 1 1 d . . .
H9B1 H 0.0511 0.1315 0.1902 0.053 Uiso 1 1 calc R . .
H9B2 H 0.0421 0.0965 0.1366 0.053 Uiso 1 1 calc R . .
C10B C 0.0134(8) 0.1403(3) 0.0626(6) 0.049(3) Uani 1 1 d . . .
H10C H 0.0798 0.1430 0.0462 0.059 Uiso 1 1 calc R . .
H10D H -0.0115 0.1637 0.0743 0.059 Uiso 1 1 calc R . .
C11B C -0.0431(9) 0.1252(3) -0.0149(8) 0.064(4) Uani 1 1 d . . .
H11D H -0.0248 0.1010 -0.0235 0.096 Uiso 1 1 calc R . .
H11E H -0.0295 0.1387 -0.0660 0.096 Uiso 1 1 calc R . .
H11F H -0.1107 0.1264 -0.0041 0.096 Uiso 1 1 calc R . .
C12B C -0.4144(8) 0.0729(3) 0.1338(7) 0.049(3) Uani 1 1 d . . .
C13B C -0.4550(10) 0.0430(4) 0.1548(10) 0.079(4) Uani 1 1 d . . .
H13B H -0.4331 0.0324 0.2061 0.094 Uiso 1 1 calc R . .
C14B C -0.5244(10) 0.0265(4) 0.1100(11) 0.076(4) Uani 1 1 d . . .
H14B H -0.5494 0.0053 0.1298 0.091 Uiso 1 1 calc R . .
C15B C -0.5595(13) 0.0416(5) 0.0322(10) 0.105(6) Uani 1 1 d . . .
H15B H -0.6066 0.0307 -0.0026 0.126 Uiso 1 1 calc R . .
C16B C -0.5223(16) 0.0716(6) 0.0119(15) 0.136(7) Uiso 1 1 d . . .
H16B H -0.5440 0.0821 -0.0396 0.163 Uiso 1 1 calc R . .
C17B C -0.4486(14) 0.0901(6) 0.0637(13) 0.125(6) Uiso 1 1 d . . .
H17B H -0.4268 0.1125 0.0488 0.150 Uiso 1 1 calc R . .
C1C C -0.0197(8) 0.0853(3) 0.3202(6) 0.042(3) Uani 1 1 d . . .
H1C H 0.0333 0.1001 0.3148 0.050 Uiso 1 1 calc R . .
C2C C -0.0220(7) 0.0625(3) 0.3909(6) 0.039(3) Uani 1 1 d . . .
C3C C -0.0988(9) 0.0402(3) 0.3941(6) 0.047(3) Uani 1 1 d . . .
C4C C -0.1780(8) 0.0396(3) 0.3315(7) 0.047(3) Uani 1 1 d . . .
C5C C -0.1672(9) 0.0649(3) 0.2636(6) 0.046(3) Uani 1 1 d . . .
C6C C -0.0908(8) 0.0870(3) 0.2591(7) 0.047(3) Uani 1 1 d . . .
C7C C -0.2592(9) 0.0147(3) 0.3346(8) 0.062(3) Uani 1 1 d . . .
H7C1 H -0.2353 -0.0087 0.3464 0.093 Uiso 1 1 calc R . .
H7C2 H -0.2939 0.0148 0.2798 0.093 Uiso 1 1 calc R . .
H7C3 H -0.3015 0.0217 0.3799 0.093 Uiso 1 1 calc R . .
C8C C 0.0544(7) 0.0607(3) 0.4637(6) 0.040(3) Uani 1 1 d . . .
H8C H 0.0508 0.0371 0.4901 0.048 Uiso 1 1 calc R . .
C9C C 0.1588(7) 0.0658(3) 0.4319(7) 0.049(3) Uani 1 1 d . . .
H9C1 H 0.1712 0.0483 0.3875 0.059 Uiso 1 1 calc R . .
H9C2 H 0.1635 0.0890 0.4051 0.059 Uiso 1 1 calc R . .
C10C C 0.2327(10) 0.0629(4) 0.4999(9) 0.073(4) Uani 1 1 d . . .
H10E H 0.2256 0.0826 0.5398 0.088 Uiso 1 1 calc R . .
H10F H 0.2951 0.0653 0.4738 0.088 Uiso 1 1 calc R . .
C11C C 0.2319(11) 0.0291(5) 0.5513(10) 0.093(5) Uani 1 1 d . . .
H11G H 0.1864 0.0311 0.5969 0.140 Uiso 1 1 calc R . .
H11H H 0.2949 0.0248 0.5762 0.140 Uiso 1 1 calc R . .
H11I H 0.2137 0.0099 0.5136 0.140 Uiso 1 1 calc R . .
C12C C -0.1786(8) -0.0125(3) 0.6015(7) 0.043(3) Uani 1 1 d . . .
C13C C -0.1645(10) -0.0172(3) 0.6890(9) 0.066(4) Uani 1 1 d . . .
H13C H -0.1377 0.0009 0.7228 0.079 Uiso 1 1 calc R . .
C14C C -0.1904(11) -0.0493(4) 0.7280(10) 0.081(4) Uani 1 1 d . . .
H14C H -0.1759 -0.0527 0.7868 0.097 Uiso 1 1 calc R . .
C15C C -0.2349(10) -0.0751(4) 0.6838(9) 0.070(4) Uani 1 1 d . . .
H15C H -0.2529 -0.0959 0.7112 0.084 Uiso 1 1 calc R . .
C16C C -0.2542(9) -0.0699(3) 0.5936(8) 0.063(4) Uani 1 1 d . . .
H16C H -0.2852 -0.0872 0.5602 0.076 Uiso 1 1 calc R . .
C17C C -0.2251(10) -0.0379(4) 0.5561(8) 0.067(4) Uani 1 1 d . . .
H17C H -0.2388 -0.0341 0.4972 0.081 Uiso 1 1 calc R . .
C1D C 0.0551(8) 0.1224(3) 0.5323(7) 0.044(3) Uani 1 1 d . . .
H1D H 0.0928 0.1296 0.4866 0.053 Uiso 1 1 calc R . .
C2D C 0.0319(7) 0.1471(3) 0.5931(6) 0.036(3) Uani 1 1 d . . .
C3D C -0.0258(8) 0.1341(3) 0.6611(6) 0.045(3) Uani 1 1 d . . .
C4D C -0.0581(7) 0.1009(3) 0.6659(6) 0.037(3) Uani 1 1 d . . .
C5D C -0.0274(9) 0.0783(3) 0.5994(7) 0.048(3) Uani 1 1 d . . .
C6D C 0.0267(7) 0.0884(3) 0.5345(6) 0.039(3) Uani 1 1 d . . .
C7D C -0.1216(9) 0.0880(3) 0.7411(7) 0.053(3) Uani 1 1 d . . .
H7D1 H -0.1203 0.1053 0.7869 0.080 Uiso 1 1 calc R . .
H7D2 H -0.0972 0.0659 0.7631 0.080 Uiso 1 1 calc R . .
H7D3 H -0.1866 0.0849 0.7197 0.080 Uiso 1 1 calc R . .
C8D C 0.0631(8) 0.1859(3) 0.5913(6) 0.043(3) Uani 1 1 d . . .
H8D H 0.0659 0.1943 0.6515 0.051 Uiso 1 1 calc R . .
C9D C 0.1667(8) 0.1903(4) 0.5537(8) 0.059(3) Uani 1 1 d . . .
H9D1 H 0.1670 0.1799 0.4962 0.071 Uiso 1 1 calc R . .
H9D2 H 0.1800 0.2153 0.5475 0.071 Uiso 1 1 calc R . .
C10D C 0.2453(10) 0.1741(4) 0.6076(9) 0.083(5) Uani 1 1 d . . .
H10G H 0.2215 0.1525 0.6331 0.099 Uiso 1 1 calc R . .
H10H H 0.2975 0.1678 0.5701 0.099 Uiso 1 1 calc R . .
C11D C 0.2804(17) 0.1954(7) 0.6723(16) 0.169(9) Uiso 1 1 d . . .
H11J H 0.3339 0.2087 0.6517 0.253 Uiso 1 1 calc R . .
H11K H 0.3013 0.1811 0.7209 0.253 Uiso 1 1 calc R . .
H11L H 0.2309 0.2113 0.6901 0.253 Uiso 1 1 calc R . .
C12D C -0.1436(8) 0.1987(3) 0.8291(7) 0.048(3) Uani 1 1 d . . .
C13D C -0.2250(9) 0.1892(3) 0.8730(7) 0.055(3) Uani 1 1 d . . .
H13D H -0.2751 0.1775 0.8436 0.066 Uiso 1 1 calc R . .
C14D C -0.2322(10) 0.1971(4) 0.9621(9) 0.064(4) Uani 1 1 d . . .
H14D H -0.2876 0.1912 0.9914 0.077 Uiso 1 1 calc R . .
C15D C -0.1578(11) 0.2134(3) 1.0050(8) 0.064(4) Uani 1 1 d . . .
H15D H -0.1610 0.2183 1.0641 0.076 Uiso 1 1 calc R . .
C16D C -0.0766(10) 0.2226(3) 0.9591(7) 0.058(3) Uani 1 1 d . . .
H16D H -0.0257 0.2335 0.9892 0.070 Uiso 1 1 calc R . .
C17D C -0.0681(9) 0.2167(3) 0.8750(7) 0.050(3) Uani 1 1 d . . .
H17D H -0.0137 0.2242 0.8463 0.060 Uiso 1 1 calc R . .
C1E C -0.0088(7) -0.0363(3) 0.1838(6) 0.033(2) Uani 1 1 d . . .
H1E H -0.0593 -0.0524 0.1857 0.040 Uiso 1 1 calc R . .
C2E C 0.0630(7) -0.0374(2) 0.2502(6) 0.031(2) Uani 1 1 d . . .
C3E C 0.1360(8) -0.0129(3) 0.2472(6) 0.043(3) Uani 1 1 d . . .
C4E C 0.1435(8) 0.0117(3) 0.1811(6) 0.038(3) Uani 1 1 d . . .
C5E C 0.0723(9) 0.0103(3) 0.1184(7) 0.046(3) Uani 1 1 d . . .
C6E C -0.0079(7) -0.0125(3) 0.1162(6) 0.036(2) Uani 1 1 d . . .
C7E C 0.2245(8) 0.0381(3) 0.1824(7) 0.051(3) Uani 1 1 d . . .
H7E1 H 0.2360 0.0464 0.2407 0.077 Uiso 1 1 calc R . .
H7E2 H 0.2073 0.0577 0.1455 0.077 Uiso 1 1 calc R . .
H7E3 H 0.2817 0.0271 0.1617 0.077 Uiso 1 1 calc R . .
C8E C 0.0585(8) -0.0633(3) 0.3251(7) 0.040(3) Uani 1 1 d . . .
H8E H 0.0950 -0.0525 0.3736 0.049 Uiso 1 1 calc R . .
C9E C -0.0462(7) -0.0694(3) 0.3583(7) 0.039(3) Uani 1 1 d . . .
H9E1 H -0.0758 -0.0466 0.3684 0.047 Uiso 1 1 calc R . .
H9E2 H -0.0840 -0.0813 0.3130 0.047 Uiso 1 1 calc R . .
C10E C -0.0503(8) -0.0912(3) 0.4416(7) 0.045(3) Uani 1 1 d . . .
H10I H -0.1171 -0.0942 0.4568 0.054 Uiso 1 1 calc R . .
H10J H -0.0238 -0.1145 0.4309 0.054 Uiso 1 1 calc R . .
C11E C 0.0039(9) -0.0746(3) 0.5170(7) 0.060(3) Uani 1 1 d . . .
H11M H 0.0712 -0.0799 0.5132 0.090 Uiso 1 1 calc R . .
H11N H -0.0197 -0.0839 0.5705 0.090 Uiso 1 1 calc R . .
H11O H -0.0051 -0.0495 0.5156 0.090 Uiso 1 1 calc R . .
C12E C 0.3796(7) -0.0226(3) 0.3894(7) 0.043(3) Uani 1 1 d . . .
C13E C 0.4095(9) -0.0385(4) 0.4608(8) 0.074(4) Uani 1 1 d . . .
H13E H 0.3848 -0.0607 0.4728 0.089 Uiso 1 1 calc R . .
C14E C 0.4761(12) -0.0240(5) 0.5195(11) 0.104(6) Uani 1 1 d . . .
H14E H 0.4924 -0.0354 0.5715 0.125 Uiso 1 1 calc R . .
C15E C 0.5157(10) 0.0068(4) 0.4990(10) 0.072(4) Uani 1 1 d . . .
H15E H 0.5648 0.0160 0.5346 0.086 Uiso 1 1 calc R . .
C16E C 0.4862(9) 0.0248(4) 0.4277(9) 0.074(4) Uani 1 1 d . . .
H16E H 0.5134 0.0467 0.4165 0.089 Uiso 1 1 calc R . .
C17E C 0.4167(8) 0.0116(3) 0.3709(8) 0.055(3) Uani 1 1 d . . .
H17E H 0.3949 0.0244 0.3227 0.066 Uiso 1 1 calc R . .
C1F C 0.0651(7) -0.1252(3) 0.2578(6) 0.035(2) Uani 1 1 d . . .
H1F H 0.0000 -0.1228 0.2431 0.041 Uiso 1 1 calc R . .
C2F C 0.1128(7) -0.1565(3) 0.2335(6) 0.031(2) Uani 1 1 d . . .
C3F C 0.2092(7) -0.1571(3) 0.2538(6) 0.035(3) Uani 1 1 d . . .
C4F C 0.2640(7) -0.1307(3) 0.2976(6) 0.033(2) Uani 1 1 d . . .
C5F C 0.2098(7) -0.1017(3) 0.3188(6) 0.033(2) Uani 1 1 d . . .
C6F C 0.1115(8) -0.0976(2) 0.3030(6) 0.036(3) Uani 1 1 d . . .
C7F C 0.3657(7) -0.1334(3) 0.3178(7) 0.047(3) Uani 1 1 d . . .
H7F1 H 0.4005 -0.1342 0.2648 0.070 Uiso 1 1 calc R . .
H7F2 H 0.3781 -0.1545 0.3506 0.070 Uiso 1 1 calc R . .
H7F3 H 0.3862 -0.1132 0.3514 0.070 Uiso 1 1 calc R . .
C8F C 0.0603(6) -0.1866(3) 0.1860(6) 0.030(2) Uani 1 1 d . . .
H8F H 0.0971 -0.2082 0.1978 0.036 Uiso 1 1 calc R . .
C9F C -0.0396(7) -0.1927(3) 0.2173(6) 0.036(2) Uani 1 1 d . . .
H9F1 H -0.0688 -0.2117 0.1834 0.044 Uiso 1 1 calc R . .
H9F2 H -0.0775 -0.1715 0.2066 0.044 Uiso 1 1 calc R . .
C10F C -0.0442(9) -0.2023(3) 0.3153(8) 0.056(3) Uani 1 1 d . . .
H10K H -0.0014 -0.2220 0.3277 0.067 Uiso 1 1 calc R . .
H10L H -0.0218 -0.1823 0.3499 0.067 Uiso 1 1 calc R . .
C11F C -0.1412(10) -0.2116(5) 0.3403(9) 0.090(5) Uani 1 1 d . . .
H11P H -0.1846 -0.1928 0.3244 0.135 Uiso 1 1 calc R . .
H11Q H -0.1420 -0.2152 0.4020 0.135 Uiso 1 1 calc R . .
H11R H -0.1609 -0.2329 0.3110 0.135 Uiso 1 1 calc R . .
C12F C 0.3835(8) -0.2278(3) 0.1467(8) 0.051(3) Uani 1 1 d . . .
C13F C 0.4308(10) -0.2385(4) 0.0705(9) 0.079(4) Uani 1 1 d . . .
H13F H 0.4184 -0.2268 0.0183 0.094 Uiso 1 1 calc R . .
C14F C 0.4941(11) -0.2658(4) 0.0735(12) 0.092(5) Uani 1 1 d . . .
H14F H 0.5232 -0.2738 0.0234 0.110 Uiso 1 1 calc R . .
C15F C 0.5144(11) -0.2819(4) 0.1552(19) 0.126(8) Uani 1 1 d . . .
H15F H 0.5611 -0.2995 0.1600 0.152 Uiso 1 1 calc R . .
C16F C 0.4670(14) -0.2720(5) 0.2249(12) 0.109(6) Uani 1 1 d . . .
H16F H 0.4756 -0.2844 0.2769 0.131 Uiso 1 1 calc R . .
C17F C 0.4068(11) -0.2445(4) 0.2208(11) 0.108(7) Uani 1 1 d . . .
H17F H 0.3800 -0.2366 0.2719 0.130 Uiso 1 1 calc R . .
C1G C -0.0092(8) -0.1618(3) 0.0460(7) 0.041(3) Uani 1 1 d . . .
H1G H -0.0612 -0.1533 0.0765 0.049 Uiso 1 1 calc R . .
C2G C -0.0069(7) -0.1556(3) -0.0436(6) 0.036(3) Uani 1 1 d . . .
C3G C 0.0710(8) -0.1693(3) -0.0873(7) 0.039(3) Uani 1 1 d . . .
C4G C 0.1459(8) -0.1871(3) -0.0482(7) 0.047(3) Uani 1 1 d . . .
C5G C 0.1415(8) -0.1918(3) 0.0410(7) 0.048(3) Uani 1 1 d . . .
C6G C 0.0632(7) -0.1800(3) 0.0911(6) 0.033(2) Uani 1 1 d . . .
C7G C 0.2327(8) -0.2010(3) -0.0959(7) 0.050(3) Uani 1 1 d . . .
H7G1 H 0.2813 -0.1830 -0.0973 0.074 Uiso 1 1 calc R . .
H7G2 H 0.2135 -0.2073 -0.1542 0.074 Uiso 1 1 calc R . .
H7G3 H 0.2581 -0.2214 -0.0661 0.074 Uiso 1 1 calc R . .
C8G C -0.0882(7) -0.1360(3) -0.0920(6) 0.042(3) Uani 1 1 d . . .
H8G H -0.0912 -0.1451 -0.1518 0.051 Uiso 1 1 calc R . .
C9G C -0.1860(8) -0.1423(3) -0.0533(7) 0.050(3) Uani 1 1 d . . .
H9G1 H -0.1934 -0.1673 -0.0423 0.060 Uiso 1 1 calc R . .
H9G2 H -0.1879 -0.1302 0.0022 0.060 Uiso 1 1 calc R . .
C10G C -0.2689(9) -0.1301(4) -0.1089(9) 0.075(4) Uani 1 1 d . . .
H10M H -0.2665 -0.1046 -0.1158 0.090 Uiso 1 1 calc R . .
H10N H -0.2665 -0.1409 -0.1659 0.090 Uiso 1 1 calc R . .
C11G C -0.3568(16) -0.1401(6) -0.0671(15) 0.161(9) Uiso 1 1 d . . .
H11S H -0.3564 -0.1651 -0.0565 0.242 Uiso 1 1 calc R . .
H11T H -0.4111 -0.1342 -0.1041 0.242 Uiso 1 1 calc R . .
H11U H -0.3612 -0.1278 -0.0128 0.242 Uiso 1 1 calc R . .
C12G C 0.1170(8) -0.1459(3) -0.3370(7) 0.044(3) Uani 1 1 d . . .
C13G C 0.1986(8) -0.1353(4) -0.3824(7) 0.059(3) Uani 1 1 d . . .
H13G H 0.2491 -0.1233 -0.3545 0.070 Uiso 1 1 calc R . .
C14G C 0.2008(12) -0.1434(4) -0.4707(8) 0.074(4) Uani 1 1 d . . .
H14G H 0.2519 -0.1355 -0.5033 0.089 Uiso 1 1 calc R . .
C15G C 0.1297(10) -0.1626(3) -0.5097(7) 0.053(3) Uani 1 1 d . . .
H15G H 0.1347 -0.1684 -0.5682 0.063 Uiso 1 1 calc R . .
C16G C 0.0508(11) -0.1738(3) -0.4662(7) 0.059(4) Uani 1 1 d . . .
H16G H 0.0026 -0.1870 -0.4941 0.070 Uiso 1 1 calc R . .
C17G C 0.0450(10) -0.1643(3) -0.3755(7) 0.052(3) Uani 1 1 d . . .
H17G H -0.0082 -0.1710 -0.3440 0.063 Uiso 1 1 calc R . .
C1H C -0.0823(7) -0.0724(3) -0.0282(6) 0.036(2) Uani 1 1 d . . .
H1H H -0.1199 -0.0805 0.0167 0.043 Uiso 1 1 calc R . .
C2H C -0.0518(8) -0.0371(3) -0.0281(7) 0.046(3) Uani 1 1 d . . .
C3H C 0.0062(9) -0.0271(3) -0.0966(7) 0.046(3) Uani 1 1 d . . .
C4H C 0.0303(9) -0.0484(3) -0.1641(6) 0.052(3) Uani 1 1 d . . .
C5H C -0.0010(8) -0.0837(3) -0.1590(6) 0.041(3) Uani 1 1 d . . .
C6H C -0.0564(7) -0.0962(3) -0.0962(7) 0.039(3) Uani 1 1 d . . .
C7H C 0.0903(9) -0.0367(3) -0.2386(7) 0.061(3) Uani 1 1 d . . .
H7H1 H 0.0744 -0.0128 -0.2536 0.091 Uiso 1 1 calc R . .
H7H2 H 0.0775 -0.0518 -0.2879 0.091 Uiso 1 1 calc R . .
H7H3 H 0.1572 -0.0382 -0.2220 0.091 Uiso 1 1 calc R . .
C8H C -0.0813(7) -0.0119(3) 0.0416(6) 0.039(3) Uani 1 1 d . . .
H8H H -0.0782 0.0118 0.0162 0.046 Uiso 1 1 calc R . .
C9H C -0.1838(7) -0.0167(3) 0.0716(7) 0.048(3) Uani 1 1 d . . .
H9H1 H -0.1898 -0.0400 0.0970 0.058 Uiso 1 1 calc R . .
H9H2 H -0.1959 0.0005 0.1167 0.058 Uiso 1 1 calc R . .
C10H C -0.2581(9) -0.0127(3) 0.0012(9) 0.065(4) Uani 1 1 d . . .
H10O H -0.3211 -0.0133 0.0266 0.079 Uiso 1 1 calc R . .
H10P H -0.2539 -0.0326 -0.0380 0.079 Uiso 1 1 calc R . .
C11H C -0.2492(13) 0.0224(5) -0.0529(12) 0.111(6) Uani 1 1 d . . .
H11V H -0.2473 0.0422 -0.0141 0.167 Uiso 1 1 calc R . .
H11W H -0.3036 0.0245 -0.0924 0.167 Uiso 1 1 calc R . .
H11$ H -0.1911 0.0217 -0.0852 0.167 Uiso 1 1 calc R . .
C12H C 0.1501(8) 0.0634(3) -0.0914(7) 0.050(3) Uani 1 1 d . . .
C13H C 0.1957(9) 0.0902(3) -0.0434(8) 0.061(3) Uani 1 1 d . . .
H13H H 0.2107 0.0868 0.0153 0.073 Uiso 1 1 calc R . .
C14H C 0.2178(9) 0.1208(4) -0.0821(10) 0.070(4) Uani 1 1 d . . .
H14H H 0.2452 0.1391 -0.0494 0.085 Uiso 1 1 calc R . .
C15H C 0.2000(10) 0.1254(4) -0.1714(10) 0.078(5) Uani 1 1 d . . .
H15H H 0.2143 0.1471 -0.1964 0.093 Uiso 1 1 calc R . .
C16H C 0.1599(10) 0.0976(4) -0.2265(10) 0.076(4) Uani 1 1 d . . .
H16H H 0.1516 0.0999 -0.2864 0.092 Uiso 1 1 calc R . .
C17H C 0.1365(8) 0.0689(4) -0.1841(8) 0.060(3) Uani 1 1 d . . .
H17H H 0.1088 0.0506 -0.2163 0.072 Uiso 1 1 calc R . .
C1S C -0.3905(14) -0.0640(5) 0.2872(13) 0.133(7) Uiso 1 1 d . . .
H1S1 H -0.4124 -0.0432 0.3164 0.199 Uiso 1 1 calc R . .
H1S2 H -0.4406 -0.0814 0.2860 0.199 Uiso 1 1 calc R . .
H1S3 H -0.3740 -0.0581 0.2288 0.199 Uiso 1 1 calc R . .
O1S O -0.3104(9) -0.0773(4) 0.3312(8) 0.113(4) Uiso 1 1 d . . .
H1S H -0.2618 -0.0720 0.3050 0.169 Uiso 1 1 calc R . .
O1W O 0.3721(13) 0.1767(5) 0.0571(11) 0.193(7) Uiso 1 1 d . . .
O2W O 0.2990(12) 0.1296(5) 0.1732(11) 0.183(7) Uiso 1 1 d . . .
O3W O 0.3594(18) 0.3276(7) 0.7946(16) 0.261(10) Uiso 1 1 d . . .
O4W O 0.3299(17) 0.2307(6) 0.3418(15) 0.247(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1X C4X 1.456(12) . ?
O1X H1X 0.8200 . ?
N1X C2X 1.465(13) . ?
N1X C1X 1.520(14) . ?
N1X H1X1 0.9000 . ?
N1X H1X2 0.9000 . ?
C1X H1X3 0.9600 . ?
C1X H1X4 0.9600 . ?
C1X H1X5 0.9600 . ?
C2X C4X 1.475(15) . ?
C2X C3X 1.493(18) . ?
C2X H2X 0.9800 . ?
C3X H3X1 0.9600 . ?
C3X H3X2 0.9600 . ?
C3X H3X3 0.9600 . ?
C4X C5X 1.502(15) . ?
C4X H4X 0.9800 . ?
C5X C6X 1.354(15) . ?
C5X C10X 1.397(17) . ?
C6X C7X 1.396(16) . ?
C6X H6X 0.9300 . ?
C7X C8X 1.406(19) . ?
C7X H7X 0.9300 . ?
C8X C9X 1.356(19) . ?
C8X H8X 0.9300 . ?
C9X C10X 1.415(19) . ?
C9X H9X 0.9300 . ?
C10X H10X 0.9300 . ?
O1Y C4Y 1.415(13) . ?
O1Y H1Y 0.8200 . ?
N1Y C1Y 1.452(14) . ?
N1Y C2Y 1.535(14) . ?
N1Y H1Y1 0.9000 . ?
N1Y H1Y2 0.9000 . ?
C1Y H1Y3 0.9600 . ?
C1Y H1Y4 0.9600 . ?
C1Y H1Y5 0.9600 . ?
C2Y C3Y 1.469(15) . ?
C2Y C4Y 1.522(15) . ?
C2Y H2Y 0.9800 . ?
C3Y H3Y1 0.9600 . ?
C3Y H3Y2 0.9600 . ?
C3Y H3Y3 0.9600 . ?
C4Y C5Y 1.478(17) . ?
C4Y H4Y 0.9800 . ?
C5Y C10Y 1.35(2) . ?
C5Y C6Y 1.362(19) . ?
C6Y C7Y 1.32(2) . ?
C6Y H6Y 0.9300 . ?
C7Y C8Y 1.30(3) . ?
C7Y H7Y 0.9300 . ?
C8Y C9Y 1.27(3) . ?
C8Y H8Y 0.9300 . ?
C9Y C10Y 1.65(3) . ?
C9Y H9Y 0.9300 . ?
C10Y H10Y 0.9300 . ?
P1A O3A 1.475(8) . ?
P1A O2A 1.596(7) . ?
P1A O1A 1.603(8) . ?
P1A C12A 1.755(12) . ?
O1A C3A 1.435(12) . ?
O2A C5B 1.433(12) . ?
P1B O3B 1.464(7) . ?
P1B O2B 1.606(8) . ?
P1B O1B 1.614(7) . ?
P1B C12B 1.762(11) . ?
O1B C3B 1.445(11) . ?
O2B C5C 1.406(12) . ?
P1C O3C 1.449(8) . ?
P1C O2C 1.576(7) . ?
P1C O1C 1.605(7) . ?
P1C C12C 1.756(12) . ?
O1C C3C 1.408(12) . ?
O2C C5D 1.484(13) . ?
P1D O3D 1.461(8) . ?
P1D O2D 1.580(7) . ?
P1D O1D 1.585(8) . ?
P1D C12D 1.748(11) . ?
O1D C3D 1.419(12) . ?
O2D C5A 1.455(11) . ?
P1E O3E 1.454(7) . ?
P1E O2E 1.588(7) . ?
P1E O1E 1.601(7) . ?
P1E C12E 1.771(11) . ?
O1E C3E 1.415(12) . ?
O2E C5F 1.411(11) . ?
P1F O3F 1.452(8) . ?
P1F O2F 1.537(8) . ?
P1F O1F 1.608(7) . ?
P1F C12F 1.769(12) . ?
O1F C3F 1.425(11) . ?
O2F C5G 1.435(13) . ?
P1G O3G 1.439(8) . ?
P1G O2G 1.572(8) . ?
P1G O1G 1.608(8) . ?
P1G C12G 1.788(10) . ?
O1G C3G 1.424(12) . ?
O2G C5H 1.438(12) . ?
P1H O3H 1.456(8) . ?
P1H O1H 1.606(7) . ?
P1H O2H 1.618(8) . ?
P1H C12H 1.753(11) . ?
O1H C5E 1.447(12) . ?
O2H C3H 1.417(12) . ?
C1A C2A 1.398(14) . ?
C1A C6A 1.410(13) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.311(14) . ?
C2A C8A 1.574(13) . ?
C3A C4A 1.431(14) . ?
C4A C5A 1.370(15) . ?
C4A C7A 1.515(15) . ?
C5A C6A 1.365(15) . ?
C6A C8D 1.535(15) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A C6B 1.502(14) . ?
C8A C9A 1.507(14) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.511(14) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.525(16) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.31(2) . ?
C12A C17A 1.358(18) . ?
C13A C14A 1.45(3) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.40(3) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.28(2) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.42(2) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C1B C2B 1.367(14) . ?
C1B C6B 1.412(14) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.380(14) . ?
C2B C8B 1.535(14) . ?
C3B C4B 1.387(15) . ?
C4B C5B 1.375(15) . ?
C4B C7B 1.482(14) . ?
C5B C6B 1.393(14) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8B C9B 1.516(14) . ?
C8B C6C 1.560(14) . ?
C8B H8B 0.9800 . ?
C9B C10B 1.516(14) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.520(15) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.309(17) . ?
C12B C17B 1.34(2) . ?
C13B C14B 1.326(17) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.40(2) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.29(2) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.46(3) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C1C C6C 1.346(14) . ?
C1C C2C 1.390(14) . ?
C1C H1C 0.9300 . ?
C2C C3C 1.363(15) . ?
C2C C8C 1.524(14) . ?
C3C C4C 1.442(15) . ?
C4C C5C 1.430(15) . ?
C4C C7C 1.472(16) . ?
C5C C6C 1.353(15) . ?
C7C H7C1 0.9600 . ?
C7C H7C2 0.9600 . ?
C7C H7C3 0.9600 . ?
C8C C9C 1.557(15) . ?
C8C C6D 1.568(14) . ?
C8C H8C 0.9800 . ?
C9C C10C 1.449(16) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.50(2) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C C17C 1.342(16) . ?
C12C C13C 1.366(16) . ?
C13C C14C 1.407(18) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.331(18) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.420(18) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.406(17) . ?
C16C H16C 0.9300 . ?
C17C H17C 0.9300 . ?
C1D C6D 1.348(15) . ?
C1D C2D 1.366(14) . ?
C1D H1D 0.9300 . ?
C2D C3D 1.424(14) . ?
C2D C8D 1.531(15) . ?
C3D C4D 1.338(14) . ?
C4D C5D 1.409(15) . ?
C4D C7D 1.552(14) . ?
C5D C6D 1.323(15) . ?
C7D H7D1 0.9600 . ?
C7D H7D2 0.9600 . ?
C7D H7D3 0.9600 . ?
C8D C9D 1.575(15) . ?
C8D H8D 0.9800 . ?
C9D C10D 1.484(17) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D C11D 1.36(2) . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C12D C13D 1.382(16) . ?
C12D C17D 1.421(16) . ?
C13D C14D 1.410(16) . ?
C13D H13D 0.9300 . ?
C14D C15D 1.360(18) . ?
C14D H14D 0.9300 . ?
C15D C16D 1.393(17) . ?
C15D H15D 0.9300 . ?
C16D C17D 1.321(15) . ?
C16D H16D 0.9300 . ?
C17D H17D 0.9300 . ?
C1E C6E 1.376(13) . ?
C1E C2E 1.409(13) . ?
C1E H1E 0.9300 . ?
C2E C3E 1.377(14) . ?
C2E C8E 1.514(14) . ?
C3E C4E 1.384(14) . ?
C4E C5E 1.364(15) . ?
C4E C7E 1.506(15) . ?
C5E C6E 1.410(15) . ?
C6E C8H 1.513(13) . ?
C7E H7E1 0.9600 . ?
C7E H7E2 0.9600 . ?
C7E H7E3 0.9600 . ?
C8E C6F 1.535(14) . ?
C8E C9E 1.573(14) . ?
C8E H8E 0.9800 . ?
C9E C10E 1.526(14) . ?
C9E H9E1 0.9700 . ?
C9E H9E2 0.9700 . ?
C10E C11E 1.503(16) . ?
C10E H10I 0.9700 . ?
C10E H10J 0.9700 . ?
C11E H11M 0.9600 . ?
C11E H11N 0.9600 . ?
C11E H11O 0.9600 . ?
C12E C13E 1.310(15) . ?
C12E C17E 1.423(15) . ?
C13E C14E 1.387(17) . ?
C13E H13E 0.9300 . ?
C14E C15E 1.33(2) . ?
C14E H14E 0.9300 . ?
C15E C16E 1.346(18) . ?
C15E H15E 0.9300 . ?
C16E C17E 1.378(16) . ?
C16E H16E 0.9300 . ?
C17E H17E 0.9300 . ?
C1F C6F 1.403(13) . ?
C1F C2F 1.412(14) . ?
C1F H1F 0.9300 . ?
C2F C3F 1.367(13) . ?
C2F C8F 1.527(14) . ?
C3F C4F 1.417(14) . ?
C4F C5F 1.377(13) . ?
C4F C7F 1.441(14) . ?
C5F C6F 1.389(14) . ?
C7F H7F1 0.9600 . ?
C7F H7F2 0.9600 . ?
C7F H7F3 0.9600 . ?
C8F C6G 1.483(13) . ?
C8F C9F 1.500(13) . ?
C8F H8F 0.9800 . ?
C9F C10F 1.555(15) . ?
C9F H9F1 0.9700 . ?
C9F H9F2 0.9700 . ?
C10F C11F 1.455(17) . ?
C10F H10K 0.9700 . ?
C10F H10L 0.9700 . ?
C11F H11P 0.9600 . ?
C11F H11Q 0.9600 . ?
C11F H11R 0.9600 . ?
C12F C17F 1.336(17) . ?
C12F C13F 1.419(17) . ?
C13F C14F 1.357(19) . ?
C13F H13F 0.9300 . ?
C14F C15F 1.42(3) . ?
C14F H14F 0.9300 . ?
C15F C16F 1.33(3) . ?
C15F H15F 0.9300 . ?
C16F C17F 1.34(2) . ?
C16F H16F 0.9300 . ?
C17F H17F 0.9300 . ?
C1G C6G 1.389(14) . ?
C1G C2G 1.399(13) . ?
C1G H1G 0.9300 . ?
C2G C3G 1.392(15) . ?
C2G C8G 1.527(15) . ?
C3G C4G 1.364(15) . ?
C4G C5G 1.387(15) . ?
C4G C7G 1.523(15) . ?
C5G C6G 1.423(14) . ?
C7G H7G1 0.9600 . ?
C7G H7G2 0.9600 . ?
C7G H7G3 0.9600 . ?
C8G C9G 1.518(15) . ?
C8G C6H 1.572(15) . ?
C8G H8G 0.9800 . ?
C9G C10G 1.488(16) . ?
C9G H9G1 0.9700 . ?
C9G H9G2 0.9700 . ?
C10G C11G 1.45(2) . ?
C10G H10M 0.9700 . ?
C10G H10N 0.9700 . ?
C11G H11S 0.9600 . ?
C11G H11T 0.9600 . ?
C11G H11U 0.9600 . ?
C12G C17G 1.344(16) . ?
C12G C13G 1.407(15) . ?
C13G C14G 1.395(17) . ?
C13G H13G 0.9300 . ?
C14G C15G 1.353(18) . ?
C14G H14G 0.9300 . ?
C15G C16G 1.368(17) . ?
C15G H15G 0.9300 . ?
C16G C17G 1.445(15) . ?
C16G H16G 0.9300 . ?
C17G H17G 0.9300 . ?
C1H C2H 1.401(15) . ?
C1H C6H 1.435(14) . ?
C1H H1H 0.9300 . ?
C2H C3H 1.397(15) . ?
C2H C8H 1.500(14) . ?
C3H C4H 1.366(14) . ?
C4H C5H 1.405(16) . ?
C4H C7H 1.503(16) . ?
C5H C6H 1.340(14) . ?
C7H H7H1 0.9600 . ?
C7H H7H2 0.9600 . ?
C7H H7H3 0.9600 . ?
C8H C9H 1.520(14) . ?
C8H H8H 0.9800 . ?
C9H C10H 1.483(16) . ?
C9H H9H1 0.9700 . ?
C9H H9H2 0.9700 . ?
C10H C11H 1.57(2) . ?
C10H H10O 0.9700 . ?
C10H H10P 0.9700 . ?
C11H H11V 0.9600 . ?
C11H H11W 0.9600 . ?
C11H H11$ 0.9600 . ?
C12H C13H 1.395(17) . ?
C12H C17H 1.448(16) . ?
C13H C14H 1.343(17) . ?
C13H H13H 0.9300 . ?
C14H C15H 1.399(19) . ?
C14H H14H 0.9300 . ?
C15H C16H 1.45(2) . ?
C15H H15H 0.9300 . ?
C16H C17H 1.312(17) . ?
C16H H16H 0.9300 . ?
C17H H17H 0.9300 . ?
C1S O1S 1.38(2) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O1S H1S 0.8200 . ?

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
C4X O1X H1X 109.5 . . ?
C2X N1X C1X 116.5(8) . . ?
C2X N1X H1X1 108.2 . . ?
C1X N1X H1X1 108.2 . . ?
C2X N1X H1X2 108.2 . . ?
C1X N1X H1X2 108.2 . . ?
H1X1 N1X H1X2 107.3 . . ?
N1X C1X H1X3 109.5 . . ?
N1X C1X H1X4 109.5 . . ?
H1X3 C1X H1X4 109.5 . . ?
N1X C1X H1X5 109.5 . . ?
H1X3 C1X H1X5 109.5 . . ?
H1X4 C1X H1X5 109.5 . . ?
N1X C2X C4X 111.5(9) . . ?
N1X C2X C3X 106.7(9) . . ?
C4X C2X C3X 113.2(10) . . ?
N1X C2X H2X 108.4 . . ?
C4X C2X H2X 108.4 . . ?
C3X C2X H2X 108.4 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
O1X C4X C2X 105.6(8) . . ?
O1X C4X C5X 109.1(9) . . ?
C2X C4X C5X 114.3(10) . . ?
O1X C4X H4X 109.2 . . ?
C2X C4X H4X 109.2 . . ?
C5X C4X H4X 109.2 . . ?
C6X C5X C10X 120.6(11) . . ?
C6X C5X C4X 123.5(11) . . ?
C10X C5X C4X 116.0(10) . . ?
C5X C6X C7X 122.4(12) . . ?
C5X C6X H6X 118.8 . . ?
C7X C6X H6X 118.8 . . ?
C6X C7X C8X 116.7(13) . . ?
C6X C7X H7X 121.7 . . ?
C8X C7X H7X 121.7 . . ?
C9X C8X C7X 122.1(13) . . ?
C9X C8X H8X 119.0 . . ?
C7X C8X H8X 119.0 . . ?
C8X C9X C10X 120.0(14) . . ?
C8X C9X H9X 120.0 . . ?
C10X C9X H9X 120.0 . . ?
C5X C10X C9X 118.2(13) . . ?
C5X C10X H10X 120.9 . . ?
C9X C10X H10X 120.9 . . ?
C4Y O1Y H1Y 109.5 . . ?
C1Y N1Y C2Y 117.2(9) . . ?
C1Y N1Y H1Y1 108.0 . . ?
C2Y N1Y H1Y1 108.0 . . ?
C1Y N1Y H1Y2 108.0 . . ?
C2Y N1Y H1Y2 108.0 . . ?
H1Y1 N1Y H1Y2 107.2 . . ?
N1Y C1Y H1Y3 109.5 . . ?
N1Y C1Y H1Y4 109.5 . . ?
H1Y3 C1Y H1Y4 109.5 . . ?
N1Y C1Y H1Y5 109.5 . . ?
H1Y3 C1Y H1Y5 109.5 . . ?
H1Y4 C1Y H1Y5 109.5 . . ?
C3Y C2Y C4Y 113.6(10) . . ?
C3Y C2Y N1Y 106.3(9) . . ?
C4Y C2Y N1Y 110.4(9) . . ?
C3Y C2Y H2Y 108.8 . . ?
C4Y C2Y H2Y 108.8 . . ?
N1Y C2Y H2Y 108.8 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
O1Y C4Y C5Y 114.9(9) . . ?
O1Y C4Y C2Y 107.0(9) . . ?
C5Y C4Y C2Y 111.8(9) . . ?
O1Y C4Y H4Y 107.6 . . ?
C5Y C4Y H4Y 107.6 . . ?
C2Y C4Y H4Y 107.6 . . ?
C10Y C5Y C6Y 116.0(15) . . ?
C10Y C5Y C4Y 121.3(15) . . ?
C6Y C5Y C4Y 122.6(11) . . ?
C7Y C6Y C5Y 122.3(18) . . ?
C7Y C6Y H6Y 118.8 . . ?
C5Y C6Y H6Y 118.8 . . ?
C8Y C7Y C6Y 126(2) . . ?
C8Y C7Y H7Y 117.2 . . ?
C6Y C7Y H7Y 117.2 . . ?
C9Y C8Y C7Y 123(3) . . ?
C9Y C8Y H8Y 118.5 . . ?
C7Y C8Y H8Y 118.5 . . ?
C8Y C9Y C10Y 113(3) . . ?
C8Y C9Y H9Y 123.5 . . ?
C10Y C9Y H9Y 123.5 . . ?
C5Y C10Y C9Y 120(2) . . ?
C5Y C10Y H10Y 120.2 . . ?
C9Y C10Y H10Y 120.2 . . ?
O3A P1A O2A 114.7(4) . . ?
O3A P1A O1A 112.1(4) . . ?
O2A P1A O1A 105.7(4) . . ?
O3A P1A C12A 116.7(5) . . ?
O2A P1A C12A 104.3(5) . . ?
O1A P1A C12A 101.9(6) . . ?
C3A O1A P1A 121.4(6) . . ?
C5B O2A P1A 119.4(6) . . ?
O3B P1B O2B 113.8(5) . . ?
O3B P1B O1B 113.4(4) . . ?
O2B P1B O1B 105.8(4) . . ?
O3B P1B C12B 117.5(5) . . ?
O2B P1B C12B 101.1(5) . . ?
O1B P1B C12B 103.8(5) . . ?
C3B O1B P1B 119.4(6) . . ?
C5C O2B P1B 119.5(7) . . ?
O3C P1C O2C 113.2(5) . . ?
O3C P1C O1C 112.7(5) . . ?
O2C P1C O1C 106.3(4) . . ?
O3C P1C C12C 116.9(5) . . ?
O2C P1C C12C 103.9(5) . . ?
O1C P1C C12C 102.6(5) . . ?
C3C O1C P1C 118.8(6) . . ?
C5D O2C P1C 118.4(6) . . ?
O3D P1D O2D 113.3(4) . . ?
O3D P1D O1D 113.3(4) . . ?
O2D P1D O1D 105.8(4) . . ?
O3D P1D C12D 119.9(5) . . ?
O2D P1D C12D 102.1(5) . . ?
O1D P1D C12D 100.7(5) . . ?
C3D O1D P1D 124.1(6) . . ?
C5A O2D P1D 120.2(6) . . ?
O3E P1E O2E 113.8(4) . . ?
O3E P1E O1E 112.1(4) . . ?
O2E P1E O1E 106.2(4) . . ?
O3E P1E C12E 118.2(5) . . ?
O2E P1E C12E 101.9(5) . . ?
O1E P1E C12E 103.2(4) . . ?
C3E O1E P1E 120.7(6) . . ?
C5F O2E P1E 119.7(6) . . ?
O3F P1F O2F 115.1(4) . . ?
O3F P1F O1F 111.9(4) . . ?
O2F P1F O1F 106.5(4) . . ?
O3F P1F C12F 118.7(5) . . ?
O2F P1F C12F 100.3(5) . . ?
O1F P1F C12F 102.7(5) . . ?
C3F O1F P1F 118.9(6) . . ?
C5G O2F P1F 123.2(7) . . ?
O3G P1G O2G 115.0(5) . . ?
O3G P1G O1G 113.9(4) . . ?
O2G P1G O1G 105.6(4) . . ?
O3G P1G C12G 116.9(5) . . ?
O2G P1G C12G 101.7(5) . . ?
O1G P1G C12G 102.0(5) . . ?
C3G O1G P1G 120.7(6) . . ?
C5H O2G P1G 121.0(6) . . ?
O3H P1H O1H 113.5(4) . . ?
O3H P1H O2H 113.4(4) . . ?
O1H P1H O2H 104.9(4) . . ?
O3H P1H C12H 118.8(5) . . ?
O1H P1H C12H 102.2(5) . . ?
O2H P1H C12H 102.3(5) . . ?
C5E O1H P1H 118.6(6) . . ?
C3H O2H P1H 119.8(7) . . ?
C2A C1A C6A 117.7(10) . . ?
C2A C1A H1A 121.2 . . ?
C6A C1A H1A 121.2 . . ?
C3A C2A C1A 120.7(9) . . ?
C3A C2A C8A 121.5(9) . . ?
C1A C2A C8A 117.8(9) . . ?
C2A C3A C4A 124.9(10) . . ?
C2A C3A O1A 121.5(9) . . ?
C4A C3A O1A 113.6(9) . . ?
C5A C4A C3A 112.4(9) . . ?
C5A C4A C7A 123.5(9) . . ?
C3A C4A C7A 124.1(10) . . ?
C6A C5A C4A 125.9(9) . . ?
C6A C5A O2D 118.1(10) . . ?
C4A C5A O2D 115.8(10) . . ?
C5A C6A C1A 118.4(10) . . ?
C5A C6A C8D 121.7(9) . . ?
C1A C6A C8D 119.9(9) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6B C8A C9A 114.8(8) . . ?
C6B C8A C2A 108.2(8) . . ?
C9A C8A C2A 113.5(8) . . ?
C6B C8A H8A 106.6 . . ?
C9A C8A H8A 106.6 . . ?
C2A C8A H8A 106.6 . . ?
C8A C9A C10A 112.8(9) . . ?
C8A C9A H9A1 109.0 . . ?
C10A C9A H9A1 109.0 . . ?
C8A C9A H9A2 109.0 . . ?
C10A C9A H9A2 109.0 . . ?
H9A1 C9A H9A2 107.8 . . ?
C9A C10A C11A 113.1(11) . . ?
C9A C10A H10A 109.0 . . ?
C11A C10A H10A 109.0 . . ?
C9A C10A H10B 109.0 . . ?
C11A C10A H10B 109.0 . . ?
H10A C10A H10B 107.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 120.7(16) . . ?
C13A C12A P1A 119.2(13) . . ?
C17A C12A P1A 118.4(11) . . ?
C12A C13A C14A 118(2) . . ?
C12A C13A H13A 120.8 . . ?
C14A C13A H13A 120.8 . . ?
C15A C14A C13A 117(3) . . ?
C15A C14A H14A 121.5 . . ?
C13A C14A H14A 121.5 . . ?
C16A C15A C14A 124(2) . . ?
C16A C15A H15A 118.2 . . ?
C14A C15A H15A 118.2 . . ?
C15A C16A C17A 117(2) . . ?
C15A C16A H16A 121.6 . . ?
C17A C16A H16A 121.6 . . ?
C12A C17A C16A 120.7(17) . . ?
C12A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C2B C1B C6B 124.5(10) . . ?
C2B C1B H1B 117.8 . . ?
C6B C1B H1B 117.8 . . ?
C1B C2B C3B 115.5(9) . . ?
C1B C2B C8B 122.0(9) . . ?
C3B C2B C8B 122.4(9) . . ?
C2B C3B C4B 125.7(9) . . ?
C2B C3B O1B 117.9(9) . . ?
C4B C3B O1B 116.4(9) . . ?
C5B C4B C3B 114.2(10) . . ?
C5B C4B C7B 123.2(11) . . ?
C3B C4B C7B 122.6(10) . . ?
C4B C5B C6B 125.9(10) . . ?
C4B C5B O2A 117.1(9) . . ?
C6B C5B O2A 117.0(9) . . ?
C5B C6B C1B 114.1(9) . . ?
C5B C6B C8A 123.9(9) . . ?
C1B C6B C8A 121.9(9) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C9B C8B C2B 112.9(9) . . ?
C9B C8B C6C 114.5(8) . . ?
C2B C8B C6C 109.2(8) . . ?
C9B C8B H8B 106.6 . . ?
C2B C8B H8B 106.6 . . ?
C6C C8B H8B 106.6 . . ?
C10B C9B C8B 114.2(9) . . ?
C10B C9B H9B1 108.7 . . ?
C8B C9B H9B1 108.7 . . ?
C10B C9B H9B2 108.7 . . ?
C8B C9B H9B2 108.7 . . ?
H9B1 C9B H9B2 107.6 . . ?
C9B C10B C11B 116.9(10) . . ?
C9B C10B H10C 108.1 . . ?
C11B C10B H10C 108.1 . . ?
C9B C10B H10D 108.1 . . ?
C11B C10B H10D 108.1 . . ?
H10C C10B H10D 107.3 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 118.3(14) . . ?
C13B C12B P1B 121.7(9) . . ?
C17B C12B P1B 119.6(13) . . ?
C12B C13B C14B 126.2(14) . . ?
C12B C13B H13B 116.9 . . ?
C14B C13B H13B 116.9 . . ?
C13B C14B C15B 118.8(14) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B H14B 120.6 . . ?
C16B C15B C14B 115.7(17) . . ?
C16B C15B H15B 122.2 . . ?
C14B C15B H15B 122.2 . . ?
C15B C16B C17B 125(2) . . ?
C15B C16B H16B 117.6 . . ?
C17B C16B H16B 117.6 . . ?
C12B C17B C16B 115.7(19) . . ?
C12B C17B H17B 122.2 . . ?
C16B C17B H17B 122.2 . . ?
C6C C1C C2C 122.8(11) . . ?
C6C C1C H1C 118.6 . . ?
C2C C1C H1C 118.6 . . ?
C3C C2C C1C 116.7(9) . . ?
C3C C2C C8C 118.3(9) . . ?
C1C C2C C8C 125.0(9) . . ?
C2C C3C O1C 120.9(9) . . ?
C2C C3C C4C 124.7(10) . . ?
O1C C3C C4C 114.4(10) . . ?
C5C C4C C3C 112.5(9) . . ?
C5C C4C C7C 123.4(10) . . ?
C3C C4C C7C 124.0(10) . . ?
C6C C5C O2B 122.8(10) . . ?
C6C C5C C4C 123.3(10) . . ?
O2B C5C C4C 113.8(10) . . ?
C1C C6C C5C 119.9(10) . . ?
C1C C6C C8B 121.8(10) . . ?
C5C C6C C8B 118.3(9) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C2C C8C C9C 113.5(8) . . ?
C2C C8C C6D 107.5(8) . . ?
C9C C8C C6D 112.6(8) . . ?
C2C C8C H8C 107.7 . . ?
C9C C8C H8C 107.7 . . ?
C6D C8C H8C 107.7 . . ?
C10C C9C C8C 114.2(10) . . ?
C10C C9C H9C1 108.7 . . ?
C8C C9C H9C1 108.7 . . ?
C10C C9C H9C2 108.7 . . ?
C8C C9C H9C2 108.7 . . ?
H9C1 C9C H9C2 107.6 . . ?
C9C C10C C11C 115.3(12) . . ?
C9C C10C H10E 108.4 . . ?
C11C C10C H10E 108.4 . . ?
C9C C10C H10F 108.4 . . ?
C11C C10C H10F 108.4 . . ?
H10E C10C H10F 107.5 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C17C C12C C13C 118.3(11) . . ?
C17C C12C P1C 121.1(9) . . ?
C13C C12C P1C 120.2(9) . . ?
C12C C13C C14C 120.0(13) . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C15C C14C C13C 122.5(14) . . ?
C15C C14C H14C 118.8 . . ?
C13C C14C H14C 118.8 . . ?
C14C C15C C16C 118.0(13) . . ?
C14C C15C H15C 121.0 . . ?
C16C C15C H15C 121.0 . . ?
C17C C16C C15C 118.2(13) . . ?
C17C C16C H16C 120.9 . . ?
C15C C16C H16C 120.9 . . ?
C12C C17C C16C 122.8(12) . . ?
C12C C17C H17C 118.6 . . ?
C16C C17C H17C 118.6 . . ?
C6D C1D C2D 124.1(11) . . ?
C6D C1D H1D 117.9 . . ?
C2D C1D H1D 117.9 . . ?
C1D C2D C3D 114.6(10) . . ?
C1D C2D C8D 124.8(9) . . ?
C3D C2D C8D 120.6(9) . . ?
C4D C3D O1D 118.2(9) . . ?
C4D C3D C2D 124.1(10) . . ?
O1D C3D C2D 117.7(10) . . ?
C3D C4D C5D 114.9(10) . . ?
C3D C4D C7D 122.3(10) . . ?
C5D C4D C7D 122.7(10) . . ?
C6D C5D C4D 124.3(10) . . ?
C6D C5D O2C 121.9(10) . . ?
C4D C5D O2C 113.8(9) . . ?
C5D C6D C1D 117.8(10) . . ?
C5D C6D C8C 119.2(10) . . ?
C1D C6D C8C 123.0(10) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C2D C8D C6A 109.8(8) . . ?
C2D C8D C9D 111.8(9) . . ?
C6A C8D C9D 112.7(9) . . ?
C2D C8D H8D 107.4 . . ?
C6A C8D H8D 107.4 . . ?
C9D C8D H8D 107.4 . . ?
C10D C9D C8D 114.6(10) . . ?
C10D C9D H9D1 108.6 . . ?
C8D C9D H9D1 108.6 . . ?
C10D C9D H9D2 108.6 . . ?
C8D C9D H9D2 108.6 . . ?
H9D1 C9D H9D2 107.6 . . ?
C11D C10D C9D 114.1(17) . . ?
C11D C10D H10G 108.7 . . ?
C9D C10D H10G 108.7 . . ?
C11D C10D H10H 108.7 . . ?
C9D C10D H10H 108.7 . . ?
H10G C10D H10H 107.6 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C13D C12D C17D 119.1(10) . . ?
C13D C12D P1D 118.0(9) . . ?
C17D C12D P1D 122.8(9) . . ?
C12D C13D C14D 120.1(12) . . ?
C12D C13D H13D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C15D C14D C13D 119.6(12) . . ?
C15D C14D H14D 120.2 . . ?
C13D C14D H14D 120.2 . . ?
C14D C15D C16D 118.9(12) . . ?
C14D C15D H15D 120.5 . . ?
C16D C15D H15D 120.5 . . ?
C17D C16D C15D 123.4(12) . . ?
C17D C16D H16D 118.3 . . ?
C15D C16D H16D 118.3 . . ?
C16D C17D C12D 118.8(12) . . ?
C16D C17D H17D 120.6 . . ?
C12D C17D H17D 120.6 . . ?
C6E C1E C2E 123.1(9) . . ?
C6E C1E H1E 118.4 . . ?
C2E C1E H1E 118.4 . . ?
C3E C2E C1E 117.6(9) . . ?
C3E C2E C8E 120.5(9) . . ?
C1E C2E C8E 121.8(9) . . ?
C2E C3E C4E 123.3(10) . . ?
C2E C3E O1E 119.4(9) . . ?
C4E C3E O1E 117.3(10) . . ?
C5E C4E C3E 115.2(10) . . ?
C5E C4E C7E 124.1(9) . . ?
C3E C4E C7E 120.6(9) . . ?
C4E C5E C6E 126.7(10) . . ?
C4E C5E O1H 116.8(10) . . ?
C6E C5E O1H 116.5(9) . . ?
C1E C6E C5E 114.0(9) . . ?
C1E C6E C8H 124.2(9) . . ?
C5E C6E C8H 121.6(9) . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C2E C8E C6F 110.3(8) . . ?
C2E C8E C9E 113.7(8) . . ?
C6F C8E C9E 113.7(8) . . ?
C2E C8E H8E 106.2 . . ?
C6F C8E H8E 106.2 . . ?
C9E C8E H8E 106.2 . . ?
C10E C9E C8E 114.2(8) . . ?
C10E C9E H9E1 108.7 . . ?
C8E C9E H9E1 108.7 . . ?
C10E C9E H9E2 108.7 . . ?
C8E C9E H9E2 108.7 . . ?
H9E1 C9E H9E2 107.6 . . ?
C11E C10E C9E 113.1(9) . . ?
C11E C10E H10I 109.0 . . ?
C9E C10E H10I 109.0 . . ?
C11E C10E H10J 109.0 . . ?
C9E C10E H10J 109.0 . . ?
H10I C10E H10J 107.8 . . ?
C10E C11E H11M 109.5 . . ?
C10E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C13E C12E C17E 118.4(10) . . ?
C13E C12E P1E 124.2(9) . . ?
C17E C12E P1E 117.3(9) . . ?
C12E C13E C14E 123.7(14) . . ?
C12E C13E H13E 118.1 . . ?
C14E C13E H13E 118.1 . . ?
C15E C14E C13E 117.7(15) . . ?
C15E C14E H14E 121.2 . . ?
C13E C14E H14E 121.2 . . ?
C14E C15E C16E 121.2(12) . . ?
C14E C15E H15E 119.4 . . ?
C16E C15E H15E 119.4 . . ?
C15E C16E C17E 121.6(13) . . ?
C15E C16E H16E 119.2 . . ?
C17E C16E H16E 119.2 . . ?
C16E C17E C12E 117.1(12) . . ?
C16E C17E H17E 121.5 . . ?
C12E C17E H17E 121.5 . . ?
C6F C1F C2F 122.9(10) . . ?
C6F C1F H1F 118.6 . . ?
C2F C1F H1F 118.6 . . ?
C3F C2F C1F 114.8(9) . . ?
C3F C2F C8F 123.2(9) . . ?
C1F C2F C8F 122.0(8) . . ?
C2F C3F C4F 127.3(9) . . ?
C2F C3F O1F 119.2(9) . . ?
C4F C3F O1F 113.4(9) . . ?
C5F C4F C3F 112.7(8) . . ?
C5F C4F C7F 123.1(9) . . ?
C3F C4F C7F 124.3(9) . . ?
C4F C5F C6F 126.1(9) . . ?
C4F C5F O2E 117.0(8) . . ?
C6F C5F O2E 116.8(8) . . ?
C5F C6F C1F 116.1(9) . . ?
C5F C6F C8E 122.1(9) . . ?
C1F C6F C8E 121.5(10) . . ?
C4F C7F H7F1 109.5 . . ?
C4F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
C4F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C6G C8F C9F 113.2(8) . . ?
C6G C8F C2F 108.7(8) . . ?
C9F C8F C2F 113.4(8) . . ?
C6G C8F H8F 107.1 . . ?
C9F C8F H8F 107.1 . . ?
C2F C8F H8F 107.1 . . ?
C8F C9F C10F 114.3(8) . . ?
C8F C9F H9F1 108.7 . . ?
C10F C9F H9F1 108.7 . . ?
C8F C9F H9F2 108.7 . . ?
C10F C9F H9F2 108.7 . . ?
H9F1 C9F H9F2 107.6 . . ?
C11F C10F C9F 112.1(11) . . ?
C11F C10F H10K 109.2 . . ?
C9F C10F H10K 109.2 . . ?
C11F C10F H10L 109.2 . . ?
C9F C10F H10L 109.2 . . ?
H10K C10F H10L 107.9 . . ?
C10F C11F H11P 109.5 . . ?
C10F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C17F C12F C13F 117.5(12) . . ?
C17F C12F P1F 125.4(10) . . ?
C13F C12F P1F 117.0(10) . . ?
C14F C13F C12F 120.4(14) . . ?
C14F C13F H13F 119.8 . . ?
C12F C13F H13F 119.8 . . ?
C13F C14F C15F 118.0(16) . . ?
C13F C14F H14F 121.0 . . ?
C15F C14F H14F 121.0 . . ?
C16F C15F C14F 120.2(15) . . ?
C16F C15F H15F 119.9 . . ?
C14F C15F H15F 119.9 . . ?
C15F C16F C17F 120.4(17) . . ?
C15F C16F H16F 119.8 . . ?
C17F C16F H16F 119.8 . . ?
C12F C17F C16F 123.1(15) . . ?
C12F C17F H17F 118.5 . . ?
C16F C17F H17F 118.5 . . ?
C6G C1G C2G 122.6(9) . . ?
C6G C1G H1G 118.7 . . ?
C2G C1G H1G 118.7 . . ?
C3G C2G C1G 117.0(10) . . ?
C3G C2G C8G 121.4(9) . . ?
C1G C2G C8G 121.6(9) . . ?
C4G C3G C2G 124.4(10) . . ?
C4G C3G O1G 116.5(9) . . ?
C2G C3G O1G 119.0(9) . . ?
C3G C4G C5G 116.5(10) . . ?
C3G C4G C7G 124.2(10) . . ?
C5G C4G C7G 119.3(11) . . ?
C4G C5G C6G 123.4(10) . . ?
C4G C5G O2F 117.6(10) . . ?
C6G C5G O2F 119.0(9) . . ?
C1G C6G C5G 116.1(9) . . ?
C1G C6G C8F 122.4(9) . . ?
C5G C6G C8F 121.5(9) . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C9G C8G C2G 113.1(9) . . ?
C9G C8G C6H 114.8(9) . . ?
C2G C8G C6H 106.3(8) . . ?
C9G C8G H8G 107.4 . . ?
C2G C8G H8G 107.4 . . ?
C6H C8G H8G 107.4 . . ?
C10G C9G C8G 114.5(10) . . ?
C10G C9G H9G1 108.6 . . ?
C8G C9G H9G1 108.6 . . ?
C10G C9G H9G2 108.6 . . ?
C8G C9G H9G2 108.6 . . ?
H9G1 C9G H9G2 107.6 . . ?
C11G C10G C9G 108.2(14) . . ?
C11G C10G H10M 110.1 . . ?
C9G C10G H10M 110.1 . . ?
C11G C10G H10N 110.1 . . ?
C9G C10G H10N 110.1 . . ?
H10M C10G H10N 108.4 . . ?
C10G C11G H11S 109.5 . . ?
C10G C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10G C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C17G C12G C13G 122.0(10) . . ?
C17G C12G P1G 120.8(9) . . ?
C13G C12G P1G 117.0(8) . . ?
C14G C13G C12G 117.4(12) . . ?
C14G C13G H13G 121.3 . . ?
C12G C13G H13G 121.3 . . ?
C15G C14G C13G 120.9(13) . . ?
C15G C14G H14G 119.5 . . ?
C13G C14G H14G 119.5 . . ?
C14G C15G C16G 122.4(11) . . ?
C14G C15G H15G 118.8 . . ?
C16G C15G H15G 118.8 . . ?
C15G C16G C17G 117.6(12) . . ?
C15G C16G H16G 121.2 . . ?
C17G C16G H16G 121.2 . . ?
C12G C17G C16G 119.5(12) . . ?
C12G C17G H17G 120.2 . . ?
C16G C17G H17G 120.2 . . ?
C2H C1H C6H 121.2(9) . . ?
C2H C1H H1H 119.4 . . ?
C6H C1H H1H 119.4 . . ?
C3H C2H C1H 116.0(9) . . ?
C3H C2H C8H 122.8(10) . . ?
C1H C2H C8H 121.1(9) . . ?
C4H C3H C2H 124.9(10) . . ?
C4H C3H O2H 117.9(10) . . ?
C2H C3H O2H 116.8(9) . . ?
C3H C4H C5H 115.9(10) . . ?
C3H C4H C7H 124.0(11) . . ?
C5H C4H C7H 120.1(10) . . ?
C6H C5H C4H 124.1(10) . . ?
C6H C5H O2G 119.4(9) . . ?
C4H C5H O2G 116.1(9) . . ?
C5H C6H C1H 117.6(10) . . ?
C5H C6H C8G 122.5(9) . . ?
C1H C6H C8G 119.8(9) . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C2H C8H C6E 110.0(8) . . ?
C2H C8H C9H 114.8(9) . . ?
C6E C8H C9H 112.7(8) . . ?
C2H C8H H8H 106.3 . . ?
C6E C8H H8H 106.3 . . ?
C9H C8H H8H 106.3 . . ?
C10H C9H C8H 114.0(10) . . ?
C10H C9H H9H1 108.8 . . ?
C8H C9H H9H1 108.8 . . ?
C10H C9H H9H2 108.8 . . ?
C8H C9H H9H2 108.8 . . ?
H9H1 C9H H9H2 107.7 . . ?
C9H C10H C11H 114.1(11) . . ?
C9H C10H H10O 108.7 . . ?
C11H C10H H10O 108.7 . . ?
C9H C10H H10P 108.7 . . ?
C11H C10H H10P 108.7 . . ?
H10O C10H H10P 107.6 . . ?
C10H C11H H11V 109.5 . . ?
C10H C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10H C11H H11$ 109.5 . . ?
H11V C11H H11$ 109.5 . . ?
H11W C11H H11$ 109.5 . . ?
C13H C12H C17H 117.5(11) . . ?
C13H C12H P1H 120.0(9) . . ?
C17H C12H P1H 122.2(10) . . ?
C14H C13H C12H 119.9(12) . . ?
C14H C13H H13H 120.0 . . ?
C12H C13H H13H 120.0 . . ?
C13H C14H C15H 120.4(13) . . ?
C13H C14H H14H 119.8 . . ?
C15H C14H H14H 119.8 . . ?
C14H C15H C16H 122.5(12) . . ?
C14H C15H H15H 118.8 . . ?
C16H C15H H15H 118.8 . . ?
C17H C16H C15H 114.0(13) . . ?
C17H C16H H16H 123.0 . . ?
C15H C16H H16H 123.0 . . ?
C16H C17H C12H 125.5(13) . . ?
C16H C17H H17H 117.3 . . ?
C12H C17H H17H 117.3 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.103



