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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1473236'
_audit_update_record             
;
2016-04-10 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         14 Report
RESPONSE: These reflections are affected by beamstop
;
# end Validation Reply Form
_audit_creation_date             2016-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C H4 O, H2 O, C40 H47 O8, C3 H8 N'
_chemical_formula_sum            'C44 H61 N O10'
_chemical_formula_weight         763.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H16 O2'
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'

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

_cell_length_a                   12.0803(7)
_cell_length_b                   12.3966(9)
_cell_length_c                   14.4830(10)
_cell_angle_alpha                106.375(6)
_cell_angle_beta                 96.145(5)
_cell_angle_gamma                108.074(6)
_cell_volume                     1932.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.0830
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84064
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.0892
_exptl_crystal_size_min          0.0709
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13861
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   95.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408   37.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   65.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408  -99.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   62.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408   77.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   64.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408  -99.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   77.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408   19.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -45.00    8.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0408  -37.0000 -150.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0020818000
_diffrn_orient_matrix_UB_12      0.0395973000
_diffrn_orient_matrix_UB_13      0.0453976000
_diffrn_orient_matrix_UB_21      -0.0199503000
_diffrn_orient_matrix_UB_22      -0.0492591000
_diffrn_orient_matrix_UB_23      0.0174134000
_diffrn_orient_matrix_UB_31      0.0599503000
_diffrn_orient_matrix_UB_32      0.0090062000
_diffrn_orient_matrix_UB_33      0.0191205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4156
_reflns_number_total             6982
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 C2A(H2A), C7(H7), C14(H14), C21(H21), C28(H28)
2.c Secondary CH2 refined with riding coordinates:
 C1A(H1AD,H1AE), C3A(H3AA,H3AB), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,
 H33B), C35(H35A,H35B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23)
2.e Idealised Me refined as rotating group:
 N1A(H1AA,H1AB,H1AC), C1S(H1SA,H1SB,H1SC), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
2.f Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O11(H11), O13(H13), O18(H18), O25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 0.0899(2) 0.2499(2) 0.6560(2) 0.0402(7) Uani 1 1 d . . . . .
H1S H 0.0593 0.1754 0.6446 0.060 Uiso 1 1 calc GR . . . .
O1W O 0.5234(2) 0.1771(2) 0.44928(18) 0.0380(7) Uani 1 1 d . . . . .
H1WA H 0.5644 0.1941 0.5069 0.057 Uiso 1 1 d R . . . .
H1WB H 0.5479 0.1354 0.4020 0.057 Uiso 1 1 d R . . . .
O4 O 0.6867(2) 0.6071(2) 0.22292(19) 0.0281(6) Uani 1 1 d . . . . .
H4 H 0.738(3) 0.666(4) 0.273(3) 0.055(13) Uiso 1 1 d . . . . .
O6 O 0.37119(18) 0.71568(19) 0.35581(16) 0.0252(5) Uani 1 1 d . . . . .
O11 O 0.58377(19) 0.0336(2) 0.26618(17) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.5177 -0.0171 0.2641 0.042 Uiso 1 1 calc GR . . . .
O13 O 0.74754(18) 0.4068(2) 0.22134(17) 0.0293(6) Uani 1 1 d . . . . .
H13 H 0.7271 0.4595 0.2062 0.044 Uiso 1 1 calc GR . . . .
O18 O 0.06282(19) -0.0099(2) 0.41388(16) 0.0254(5) Uani 1 1 d . . . . .
H18 H 0.0439 0.0516 0.4252 0.038 Uiso 1 1 calc GR . . . .
O20 O 0.38230(19) -0.1119(2) 0.29223(18) 0.0271(6) Uani 1 1 d . . . . .
H20 H 0.376(3) -0.164(4) 0.322(3) 0.059(14) Uiso 1 1 d . . . . .
O25 O 0.1995(2) 0.5913(2) 0.42855(18) 0.0347(6) Uani 1 1 d . . . . .
H25 H 0.2460 0.6237 0.3969 0.052 Uiso 1 1 calc GR . . . .
O27 O 0.0266(2) 0.2009(2) 0.45135(19) 0.0295(6) Uani 1 1 d . . . . .
H27 H 0.056(4) 0.237(5) 0.523(4) 0.11(2) Uiso 1 1 d . . . . .
N1A N 0.4089(2) 0.2748(3) 0.3430(2) 0.0336(7) Uani 1 1 d . . . . .
H1AA H 0.4356 0.2742 0.2865 0.040 Uiso 1 1 calc GR . . . .
H1AB H 0.3285 0.2362 0.3281 0.040 Uiso 1 1 calc GR . . . .
H1AC H 0.4443 0.2366 0.3750 0.040 Uiso 1 1 calc GR . . . .
C1 C 0.3269(3) 0.5284(3) 0.2272(2) 0.0216(7) Uani 1 1 d . . . . .
C1A C 0.5719(3) 0.4692(3) 0.4285(3) 0.0314(9) Uani 1 1 d . . . . .
H1AD H 0.5972 0.4708 0.3659 0.038 Uiso 1 1 calc R . . . .
H1AE H 0.6147 0.4273 0.4590 0.038 Uiso 1 1 calc R . . . .
C1S C 0.0341(4) 0.3139(4) 0.7294(3) 0.0526(12) Uani 1 1 d . . . . .
H1SA H -0.0521 0.2845 0.7041 0.079 Uiso 1 1 calc GR . . . .
H1SB H 0.0678 0.4005 0.7410 0.079 Uiso 1 1 calc GR . . . .
H1SC H 0.0501 0.2986 0.7914 0.079 Uiso 1 1 calc GR . . . .
C2 C 0.3682(3) 0.4485(3) 0.1679(2) 0.0206(7) Uani 1 1 d . . . . .
H2 H 0.3118 0.3729 0.1264 0.025 Uiso 1 1 calc R . . . .
C2A C 0.4392(3) 0.4026(3) 0.4081(2) 0.0280(8) Uani 1 1 d . . . . .
H2A H 0.3972 0.4428 0.3736 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4880(3) 0.4719(3) 0.1652(2) 0.0203(7) Uani 1 1 d . . . . .
C3A C 0.3967(3) 0.4022(3) 0.5022(3) 0.0306(9) Uani 1 1 d . . . . .
H3AA H 0.4343 0.3584 0.5350 0.037 Uiso 1 1 calc R . . . .
H3AB H 0.3092 0.3598 0.4868 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5673(3) 0.5838(3) 0.2280(2) 0.0224(8) Uani 1 1 d . . . . .
C5 C 0.5317(3) 0.6676(3) 0.2900(2) 0.0216(7) Uani 1 1 d . . . . .
C6 C 0.4099(3) 0.6387(3) 0.2919(2) 0.0230(8) Uani 1 1 d . . . . .
C7 C 0.5279(3) 0.3804(3) 0.0949(2) 0.0210(7) Uani 1 1 d . . . . .
H7 H 0.6086 0.4257 0.0869 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5419(3) 0.2853(3) 0.1387(2) 0.0200(7) Uani 1 1 d . . . . .
C9 C 0.4496(3) 0.1760(3) 0.1194(2) 0.0199(7) Uani 1 1 d . . . . .
H9 H 0.3763 0.1618 0.0782 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4581(3) 0.0861(3) 0.1566(2) 0.0192(7) Uani 1 1 d . . . . .
C11 C 0.5659(3) 0.1105(3) 0.2193(2) 0.0213(7) Uani 1 1 d . . . . .
C12 C 0.6632(3) 0.2176(3) 0.2394(2) 0.0217(7) Uani 1 1 d . . . . .
C13 C 0.6488(3) 0.3031(3) 0.1989(2) 0.0209(7) Uani 1 1 d . . . . .
C14 C 0.3555(3) -0.0328(3) 0.1303(2) 0.0225(8) Uani 1 1 d . . . . .
H14 H 0.3914 -0.0939 0.1358 0.027 Uiso 1 1 calc R . . . .
C15 C 0.2764(3) -0.0259(3) 0.2060(2) 0.0194(7) Uani 1 1 d . . . . .
C16 C 0.1874(3) 0.0233(3) 0.1993(2) 0.0215(7) Uani 1 1 d . . . . .
H16 H 0.1768 0.0530 0.1465 0.026 Uiso 1 1 calc R . . . .
C17 C 0.1141(3) 0.0308(3) 0.2661(2) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.1351(3) -0.0095(3) 0.3448(2) 0.0232(8) Uani 1 1 d . . . . .
C19 C 0.2250(3) -0.0560(3) 0.3577(2) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.2931(3) -0.0665(3) 0.2851(2) 0.0209(7) Uani 1 1 d . . . . .
C21 C 0.0147(3) 0.0810(3) 0.2528(2) 0.0215(7) Uani 1 1 d . . . . .
H21 H -0.0437 0.0506 0.2919 0.026 Uiso 1 1 calc R . . . .
C22 C 0.0631(3) 0.2181(3) 0.2974(2) 0.0221(8) Uani 1 1 d . . . . .
C23 C 0.1032(3) 0.2916(3) 0.2419(2) 0.0229(8) Uani 1 1 d . . . . .
H23 H 0.0995 0.2551 0.1740 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1488(3) 0.4175(3) 0.2825(3) 0.0234(8) Uani 1 1 d . . . . .
C25 C 0.1535(3) 0.4684(3) 0.3819(3) 0.0263(8) Uani 1 1 d . . . . .
C26 C 0.1095(3) 0.3980(3) 0.4398(3) 0.0265(8) Uani 1 1 d . . . . .
C27 C 0.0671(3) 0.2740(3) 0.3961(2) 0.0232(8) Uani 1 1 d . . . . .
C28 C 0.1924(3) 0.4965(3) 0.2213(2) 0.0248(8) Uani 1 1 d . . . . .
H28 H 0.1804 0.5739 0.2524 0.030 Uiso 1 1 calc R . . . .
C29 C 0.1209(3) 0.4454(3) 0.1147(3) 0.0290(8) Uani 1 1 d . . . . .
H29A H 0.1326 0.3699 0.0804 0.035 Uiso 1 1 calc R . . . .
H29B H 0.0350 0.4257 0.1151 0.035 Uiso 1 1 calc R . . . .
C30 C 0.1573(3) 0.5328(4) 0.0584(3) 0.0447(11) Uani 1 1 d . . . . .
H30A H 0.1057 0.4985 -0.0076 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.2403 0.5471 0.0527 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.1493 0.6091 0.0937 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.4448(3) 0.3252(3) -0.0081(2) 0.0240(8) Uani 1 1 d . . . . .
H31A H 0.3639 0.2804 -0.0022 0.029 Uiso 1 1 calc R . . . .
H31B H 0.4397 0.3913 -0.0319 0.029 Uiso 1 1 calc R . . . .
C32 C 0.4835(3) 0.2421(3) -0.0834(3) 0.0325(9) Uani 1 1 d . . . . .
H32A H 0.4267 0.2112 -0.1466 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.4864 0.1747 -0.0617 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.5629 0.2859 -0.0911 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.2866(3) -0.0763(3) 0.0228(2) 0.0234(7) Uani 1 1 d . . . . .
H33A H 0.2448 -0.0209 0.0158 0.028 Uiso 1 1 calc R . . . .
H33B H 0.3443 -0.0725 -0.0209 0.028 Uiso 1 1 calc R . . . .
C34 C 0.1962(3) -0.2032(3) -0.0106(3) 0.0307(8) Uani 1 1 d . . . . .
H34A H 0.1554 -0.2252 -0.0790 0.046 Uiso 1 1 calc GR . . . .
H34B H 0.1378 -0.2075 0.0315 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.2370 -0.2591 -0.0058 0.046 Uiso 1 1 calc GR . . . .
C35 C -0.0540(3) 0.0337(3) 0.1453(2) 0.0269(8) Uani 1 1 d . . . . .
H35A H -0.1159 0.0699 0.1408 0.032 Uiso 1 1 calc R . . . .
H35B H 0.0017 0.0597 0.1038 0.032 Uiso 1 1 calc R . . . .
C36 C -0.1133(3) -0.1029(3) 0.1050(3) 0.0389(10) Uani 1 1 d . . . . .
H36A H -0.1591 -0.1275 0.0377 0.058 Uiso 1 1 calc GR . . . .
H36B H -0.1668 -0.1297 0.1468 0.058 Uiso 1 1 calc GR . . . .
H36C H -0.0520 -0.1395 0.1045 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.6223(3) 0.7903(3) 0.3530(2) 0.0286(8) Uani 1 1 d . . . . .
H37A H 0.5821 0.8373 0.3932 0.043 Uiso 1 1 calc GR . . . .
H37B H 0.6598 0.8327 0.3103 0.043 Uiso 1 1 calc GR . . . .
H37C H 0.6835 0.7797 0.3962 0.043 Uiso 1 1 calc GR . . . .
C38 C 0.7790(3) 0.2350(3) 0.3024(3) 0.0311(9) Uani 1 1 d . . . . .
H38A H 0.8442 0.2971 0.2911 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.7938 0.1591 0.2850 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.7746 0.2601 0.3719 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.2500(3) -0.0899(3) 0.4474(2) 0.0279(8) Uani 1 1 d . . . . .
H39A H 0.2179 -0.1777 0.4297 0.042 Uiso 1 1 calc GR . . . .
H39B H 0.2121 -0.0541 0.4980 0.042 Uiso 1 1 calc GR . . . .
H39C H 0.3363 -0.0601 0.4728 0.042 Uiso 1 1 calc GR . . . .
C40 C 0.1094(3) 0.4538(3) 0.5462(3) 0.0388(9) Uani 1 1 d . . . . .
H40A H 0.0306 0.4173 0.5588 0.058 Uiso 1 1 calc GR . . . .
H40B H 0.1280 0.5406 0.5615 0.058 Uiso 1 1 calc GR . . . .
H40C H 0.1695 0.4401 0.5878 0.058 Uiso 1 1 calc GR . . . .


_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
O1S H1S 0.8400 . ?
O1S C1S 1.490(5) . ?
O1W H1WA 0.8568 . ?
O1W H1WB 0.8733 . ?
O4 H4 0.88(4) . ?
O4 C4 1.395(4) . ?
O6 C6 1.363(4) . ?
O11 H11 0.8400 . ?
O11 C11 1.371(3) . ?
O13 H13 0.8400 . ?
O13 C13 1.382(4) . ?
O18 H18 0.8400 . ?
O18 C18 1.397(4) . ?
O20 H20 0.87(4) . ?
O20 C20 1.369(4) . ?
O25 H25 0.8400 . ?
O25 C25 1.378(4) . ?
O27 H27 0.99(6) . ?
O27 C27 1.386(4) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C2A 1.502(4) . ?
C1 C2 1.373(4) . ?
C1 C6 1.407(4) . ?
C1 C28 1.535(4) . ?
C1A H1AD 0.9900 . ?
C1A H1AE 0.9900 . ?
C1A C2A 1.510(5) . ?
C1A C3A 1.527(5) 2_666 ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.509(5) . ?
C3 C4 1.395(4) . ?
C3 C7 1.532(4) . ?
C3A C1A 1.528(5) 2_666 ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4 C5 1.380(5) . ?
C5 C6 1.407(4) . ?
C5 C37 1.522(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.531(4) . ?
C7 C31 1.543(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.399(4) . ?
C10 C14 1.517(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.393(4) . ?
C12 C38 1.505(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.530(4) . ?
C14 C33 1.542(4) . ?
C15 C16 1.398(4) . ?
C15 C20 1.395(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 C18 1.398(4) . ?
C17 C21 1.532(4) . ?
C18 C19 1.396(4) . ?
C19 C20 1.404(4) . ?
C19 C39 1.503(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.527(4) . ?
C21 C35 1.537(4) . ?
C22 C23 1.390(4) . ?
C22 C27 1.390(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C24 C25 1.386(5) . ?
C24 C28 1.514(4) . ?
C25 C26 1.404(5) . ?
C26 C27 1.386(5) . ?
C26 C40 1.501(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.534(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.498(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.524(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1S O1S H1S 109.5 . . ?
H1WA O1W H1WB 113.7 . . ?
C4 O4 H4 115(3) . . ?
C11 O11 H11 109.5 . . ?
C13 O13 H13 109.5 . . ?
C18 O18 H18 109.5 . . ?
C20 O20 H20 118(3) . . ?
C25 O25 H25 109.5 . . ?
C27 O27 H27 117(3) . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C2A N1A H1AA 109.5 . . ?
C2A N1A H1AB 109.5 . . ?
C2A N1A H1AC 109.5 . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C28 119.9(3) . . ?
C6 C1 C28 121.5(3) . . ?
H1AD C1A H1AE 108.2 . . ?
C2A C1A H1AD 109.7 . . ?
C2A C1A H1AE 109.7 . . ?
C2A C1A C3A 109.8(3) . 2_666 ?
C3A C1A H1AD 109.7 2_666 . ?
C3A C1A H1AE 109.7 2_666 . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.8(3) . . ?
C3 C2 H2 118.1 . . ?
N1A C2A C1A 109.8(3) . . ?
N1A C2A H2A 109.0 . . ?
N1A C2A C3A 108.9(3) . . ?
C1A C2A H2A 109.0 . . ?
C3A C2A C1A 111.2(3) . . ?
C3A C2A H2A 109.0 . . ?
C2 C3 C4 115.9(3) . . ?
C2 C3 C7 121.2(3) . . ?
C4 C3 C7 122.9(3) . . ?
C1A C3A H3AA 109.5 2_666 . ?
C1A C3A H3AB 109.5 2_666 . ?
C2A C3A C1A 110.5(3) . 2_666 ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 108.1 . . ?
O4 C4 C3 115.3(3) . . ?
C5 C4 O4 121.5(3) . . ?
C5 C4 C3 123.2(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C37 120.4(3) . . ?
C6 C5 C37 120.7(3) . . ?
O6 C6 C1 119.5(3) . . ?
O6 C6 C5 121.0(3) . . ?
C1 C6 C5 119.5(3) . . ?
C3 C7 H7 107.0 . . ?
C3 C7 C31 111.2(2) . . ?
C8 C7 C3 111.5(3) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C31 112.9(3) . . ?
C31 C7 H7 107.0 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 C13 116.6(3) . . ?
C13 C8 C7 121.5(3) . . ?
C8 C9 H9 117.9 . . ?
C8 C9 C10 124.1(3) . . ?
C10 C9 H9 117.9 . . ?
C9 C10 C11 116.8(3) . . ?
C9 C10 C14 121.6(3) . . ?
C11 C10 C14 121.6(3) . . ?
O11 C11 C10 123.0(3) . . ?
O11 C11 C12 115.3(3) . . ?
C10 C11 C12 121.7(3) . . ?
C11 C12 C38 119.0(3) . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C38 122.6(3) . . ?
O13 C13 C8 121.9(3) . . ?
O13 C13 C12 115.8(3) . . ?
C12 C13 C8 122.4(3) . . ?
C10 C14 H14 106.6 . . ?
C10 C14 C15 110.3(3) . . ?
C10 C14 C33 112.3(3) . . ?
C15 C14 H14 106.6 . . ?
C15 C14 C33 113.8(3) . . ?
C33 C14 H14 106.6 . . ?
C16 C15 C14 121.3(3) . . ?
C20 C15 C14 120.6(3) . . ?
C20 C15 C16 118.0(3) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 123.0(3) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C21 120.7(3) . . ?
C18 C17 C21 122.3(3) . . ?
O18 C18 C17 121.1(3) . . ?
C19 C18 O18 115.8(3) . . ?
C19 C18 C17 123.0(3) . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 C39 121.1(3) . . ?
C20 C19 C39 121.4(3) . . ?
O20 C20 C15 117.6(3) . . ?
O20 C20 C19 120.9(3) . . ?
C15 C20 C19 121.4(3) . . ?
C17 C21 H21 106.6 . . ?
C17 C21 C35 112.4(3) . . ?
C22 C21 C17 110.6(2) . . ?
C22 C21 H21 106.6 . . ?
C22 C21 C35 113.5(2) . . ?
C35 C21 H21 106.6 . . ?
C23 C22 C21 122.1(3) . . ?
C27 C22 C21 120.4(3) . . ?
C27 C22 C23 117.4(3) . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.5(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C28 121.9(3) . . ?
C25 C24 C23 117.6(3) . . ?
C25 C24 C28 120.4(3) . . ?
O25 C25 C24 121.7(3) . . ?
O25 C25 C26 116.4(3) . . ?
C24 C25 C26 121.9(3) . . ?
C25 C26 C40 121.7(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C40 120.5(3) . . ?
O27 C27 C22 117.5(3) . . ?
C26 C27 O27 119.8(3) . . ?
C26 C27 C22 122.6(3) . . ?
C1 C28 H28 106.4 . . ?
C24 C28 C1 111.0(2) . . ?
C24 C28 H28 106.4 . . ?
C24 C28 C29 113.6(3) . . ?
C29 C28 C1 112.4(3) . . ?
C29 C28 H28 106.4 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.5(3) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 108.7 . . ?
C7 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C7 114.4(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 H33A 108.9 . . ?
C14 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C14 113.5(3) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 109.0 . . ?
C21 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C21 113.1(3) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C4 C5 C6 -180.0(3) . . . . ?
O4 C4 C5 C37 1.8(5) . . . . ?
O11 C11 C12 C13 -176.2(3) . . . . ?
O11 C11 C12 C38 4.7(5) . . . . ?
O18 C18 C19 C20 174.7(3) . . . . ?
O18 C18 C19 C39 -7.0(4) . . . . ?
O25 C25 C26 C27 -177.5(3) . . . . ?
O25 C25 C26 C40 1.6(5) . . . . ?
N1A C2A C3A C1A 178.9(3) . . . 2_666 ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C7 -178.1(3) . . . . ?
C1 C28 C29 C30 -59.4(4) . . . . ?
C1A C2A C3A C1A 57.7(4) . . . 2_666 ?
C2 C1 C6 O6 -175.7(3) . . . . ?
C2 C1 C6 C5 3.8(4) . . . . ?
C2 C1 C28 C24 82.5(4) . . . . ?
C2 C1 C28 C29 -46.0(4) . . . . ?
C2 C3 C4 O4 -178.7(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C7 C8 -84.0(3) . . . . ?
C2 C3 C7 C31 42.9(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C3 C4 C5 C37 -177.1(3) . . . . ?
C3 C7 C8 C9 93.2(4) . . . . ?
C3 C7 C8 C13 -87.7(4) . . . . ?
C3 C7 C31 C32 175.4(3) . . . . ?
C3A C1A C2A N1A -177.9(3) 2_666 . . . ?
C3A C1A C2A C3A -57.3(4) 2_666 . . . ?
C4 C3 C7 C8 97.6(3) . . . . ?
C4 C3 C7 C31 -135.5(3) . . . . ?
C4 C5 C6 O6 176.3(3) . . . . ?
C4 C5 C6 C1 -3.2(4) . . . . ?
C6 C1 C2 C3 -2.4(5) . . . . ?
C6 C1 C28 C24 -98.1(3) . . . . ?
C6 C1 C28 C29 133.4(3) . . . . ?
C7 C3 C4 O4 -0.2(4) . . . . ?
C7 C3 C4 C5 178.7(3) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C7 C8 C13 O13 -0.6(5) . . . . ?
C7 C8 C13 C12 180.0(3) . . . . ?
C8 C7 C31 C32 -58.4(4) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C8 C9 C10 C14 -178.0(3) . . . . ?
C9 C8 C13 O13 178.5(3) . . . . ?
C9 C8 C13 C12 -1.0(5) . . . . ?
C9 C10 C11 O11 175.6(3) . . . . ?
C9 C10 C11 C12 -3.4(5) . . . . ?
C9 C10 C14 C15 -91.8(3) . . . . ?
C9 C10 C14 C33 36.4(4) . . . . ?
C10 C11 C12 C13 2.9(5) . . . . ?
C10 C11 C12 C38 -176.2(3) . . . . ?
C10 C14 C15 C16 83.2(4) . . . . ?
C10 C14 C15 C20 -95.4(3) . . . . ?
C10 C14 C33 C34 171.0(3) . . . . ?
C11 C10 C14 C15 88.5(3) . . . . ?
C11 C10 C14 C33 -143.4(3) . . . . ?
C11 C12 C13 O13 179.9(3) . . . . ?
C11 C12 C13 C8 -0.6(5) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
C14 C10 C11 O11 -4.6(5) . . . . ?
C14 C10 C11 C12 176.4(3) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C14 C15 C20 O20 0.2(4) . . . . ?
C14 C15 C20 C19 177.1(3) . . . . ?
C15 C14 C33 C34 -62.7(4) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C15 C16 C17 C21 -177.5(3) . . . . ?
C16 C15 C20 O20 -178.5(3) . . . . ?
C16 C15 C20 C19 -1.6(5) . . . . ?
C16 C17 C18 O18 -177.5(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 C17 C21 C22 -85.1(4) . . . . ?
C16 C17 C21 C35 42.9(4) . . . . ?
C17 C18 C19 C20 -2.7(5) . . . . ?
C17 C18 C19 C39 175.5(3) . . . . ?
C17 C21 C22 C23 92.8(3) . . . . ?
C17 C21 C22 C27 -88.0(3) . . . . ?
C17 C21 C35 C36 59.7(4) . . . . ?
C18 C17 C21 C22 95.1(4) . . . . ?
C18 C17 C21 C35 -136.9(3) . . . . ?
C18 C19 C20 O20 -179.6(3) . . . . ?
C18 C19 C20 C15 3.5(5) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C21 C17 C18 O18 2.4(5) . . . . ?
C21 C17 C18 C19 179.7(3) . . . . ?
C21 C22 C23 C24 -179.4(3) . . . . ?
C21 C22 C27 O27 0.5(4) . . . . ?
C21 C22 C27 C26 -179.6(3) . . . . ?
C22 C21 C35 C36 -173.8(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C22 C23 C24 C28 179.8(3) . . . . ?
C23 C22 C27 O27 179.7(2) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
C23 C24 C25 O25 178.5(3) . . . . ?
C23 C24 C25 C26 -2.9(5) . . . . ?
C23 C24 C28 C1 -93.0(3) . . . . ?
C23 C24 C28 C29 34.9(4) . . . . ?
C24 C25 C26 C27 3.9(5) . . . . ?
C24 C25 C26 C40 -177.0(3) . . . . ?
C24 C28 C29 C30 173.5(3) . . . . ?
C25 C24 C28 C1 86.6(4) . . . . ?
C25 C24 C28 C29 -145.5(3) . . . . ?
C25 C26 C27 O27 177.7(3) . . . . ?
C25 C26 C27 C22 -2.2(5) . . . . ?
C27 C22 C23 C24 1.4(4) . . . . ?
C28 C1 C2 C3 177.0(3) . . . . ?
C28 C1 C6 O6 4.8(4) . . . . ?
C28 C1 C6 C5 -175.7(3) . . . . ?
C28 C24 C25 O25 -1.1(4) . . . . ?
C28 C24 C25 C26 177.4(3) . . . . ?
C31 C7 C8 C9 -32.8(4) . . . . ?
C31 C7 C8 C13 146.3(3) . . . . ?
C33 C14 C15 C16 -44.1(4) . . . . ?
C33 C14 C15 C20 137.3(3) . . . . ?
C35 C21 C22 C23 -34.5(4) . . . . ?
C35 C21 C22 C27 144.6(3) . . . . ?
C37 C5 C6 O6 -5.5(4) . . . . ?
C37 C5 C6 C1 175.0(3) . . . . ?
C38 C12 C13 O13 -1.0(5) . . . . ?
C38 C12 C13 C8 178.5(3) . . . . ?
C39 C19 C20 O20 2.2(5) . . . . ?
C39 C19 C20 C15 -174.7(3) . . . . ?
C40 C26 C27 O27 -1.4(5) . . . . ?
C40 C26 C27 C22 178.7(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16 -4 -10 0.0325 16.0000 -4.0000 -10.0000 -0.6457 -0.2963 0.7320
-14 4 14 0.0514 -14.0000 4.0000 14.0000 0.8231 0.3261 -0.5356
3 -1 19 0.0500 3.0000 -1.0000 19.0000 0.8167 0.3203 0.5341
-11 4 -13 0.0491 -11.0000 4.0000 -13.0000 -0.4089 -0.2040 -0.8720
-6 17 -8 0.0317 -6.0000 17.0000 -8.0000 0.3225 -0.8570 -0.3596
0 -17 6 0.0525 0.0000 -17.0000 6.0000 -0.4008 0.9419 -0.0384
14 -13 7 0.0382 14.0000 -13.0000 7.0000 -0.2261 0.4830 0.8561
10 10 -2 0.0395 10.0000 10.0000 -2.0000 0.2844 -0.7269 0.6513
-12 -7 0 0.0466 -12.0000 -7.0000 0.0000 -0.2522 0.5842 -0.7824
-9 -10 13 0.0286 -9.0000 -10.0000 13.0000 0.2129 0.8985 -0.3810
13 7 -9 0.0302 13.0000 7.0000 -9.0000 -0.1585 -0.7609 0.6703
-11 11 -13 0.0377 -11.0000 11.0000 -13.0000 -0.1317 -0.5488 -0.8090

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1473237'
_audit_update_record             
;
2016-04-10 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMX01_2                   
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Due to unresolved disorder
;
_vrf_PLAT097_2                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.84 eA-3  
RESPONSE: Due to unresolved disorder
;
_vrf_PLAT413_2                   
;
PROBLEM: Short Inter XH3 .. XHn     H3CB   ..  H3SA    ..       1.96 Ang.  
RESPONSE: Due to disorder solvent molecules
;
# end Validation Reply Form
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'15(C H4 O), 0.5(H2 O), 2(C40 H44 O8), 3(C6 H16 N2), 2(C6 H15 N2)'
_chemical_formula_sum            'C125 H227 N10 O31.50'
_chemical_formula_weight         2374.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O8 N2'
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'

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

_cell_length_a                   13.3506(9)
_cell_length_b                   15.7389(11)
_cell_length_c                   17.8889(12)
_cell_angle_alpha                69.234(6)
_cell_angle_beta                 75.125(6)
_cell_angle_gamma                87.036(5)
_cell_volume                     3393.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8366
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.3610
_cell_measurement_theta_min      2.1290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1299
_exptl_crystal_size_max          0.2634
_exptl_crystal_size_mid          0.1158
_exptl_crystal_size_min          0.0771
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -35.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1368 -178.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   89.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2305   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   77.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2305 -126.0000  109.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   49.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2305  -77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   -2.00   88.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2305   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   92.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2305   19.0000  150.0000 117

#__ type_ start__ end____ width___ exp.time_
  7 omega  -44.00   -7.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1368   37.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega  -94.00  -35.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1368 -178.0000 -150.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0114640000
_diffrn_orient_matrix_UB_12      -0.0384709000
_diffrn_orient_matrix_UB_13      0.0371076000
_diffrn_orient_matrix_UB_21      0.0144824000
_diffrn_orient_matrix_UB_22      -0.0290524000
_diffrn_orient_matrix_UB_23      -0.0232094000
_diffrn_orient_matrix_UB_31      0.0518301000
_diffrn_orient_matrix_UB_32      0.0018361000
_diffrn_orient_matrix_UB_33      0.0028071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7774
_reflns_number_total             12279
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         12279
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1275P)²+3.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8S of O8S, All C(H,H) groups, All N(H,H) groups, All N(H,
  H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H27 of O27, H25 of O25, H11 of O11, H9S of O9S, H7S of
  O7S, H6S of O6S, H6 of O6, H5S of O5S, H4S of O4S, H4 of O4, H3S of O3S, H2S
  of O2S, H1S of O1S, All O(H,H) groups
2. Restrained distances
 C3S-O3S
 1.45 with sigma of 0.02
 C2S-O2S
 1.45 with sigma of 0.02
 O6S-C6S
 1.45 with sigma of 0.02
 O7S-C7S
 1.45 with sigma of 0.01
 O3S-C3S
 1.45 with sigma of 0.02
 O2S-C2S
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq, Uanis(O8S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(C7S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7S) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(C3S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(O2S) = Uanis(O3S)
Uanis(C2S) = Uanis(C3S)
4. Others
 Fixed Sof: O1W(0.25) H1WA(0.25) H1WB(0.25) O2S(0.5) H2S(0.5) O3S(0.5)
 H3S(0.5) H6(0.5) O7S(0.5) H7S(0.5) H25(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
 H2SC(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) H3SC(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5)
 H7SC(0.5) C8S(0.25) H8SA(0.25) H8SB(0.25) H8SC(0.25) C8SA(0.75) H8SD(0.75)
 H8SE(0.75) H8SF(0.75)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O3S(H3S), O7S(H7S), O8S(H8S), O9S(H9S)
5.b Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C2A(H2A), C2B(H2B), C7(H7), C14(H14), C21(H21),
 C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C2C(H2CA,H2CB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C3C(H3CA,H3CB), C4A(H4AA,
 H4AB), C4B(H4BA,H4BB), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6A(H6AA,H6AB),
 C6B(H6BA,H6BB), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23)
5.e Idealised Me refined as rotating group:
 N1A(H1AA,H1AB,H1AC), N1C(H1CA,H1CB,H1CC), N2A(H2AA,H2AB,H2AC), N2B(H2BA,H2BB,
 H2BC), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,
 H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC), C7S(H7SA,H7SB,H7SC),
 C8S(H8SA,H8SB,H8SC), C8SA(H8SD,H8SE,H8SF), C9S(H9SA,H9SB,H9SC), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
5.f Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2S(H2S), O4(H4), O4S(H4S), O5S(H5S), O6(H6), O6S(H6S), O11(H11),
 O25(H25), O27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 1.8028(3) 0.7698(2) 0.3888(2) 0.0737(10) Uani 1 1 d . . . . .
H1S H 1.8297 0.8163 0.3484 0.110 Uiso 1 1 calc GR . . . .
O1W O 1.3237(17) 0.3826(13) 0.3205(14) 0.109(6) Uani 0.25 1 d . U P A 1
H1WA H 1.3703 0.4259 0.2930 0.163 Uiso 0.25 1 d R . P A 1
H1WB H 1.2658 0.4008 0.3293 0.163 Uiso 0.25 1 d R . P A 1
O2S O 1.7066(6) 0.2245(5) 0.5201(4) 0.0697(15) Uani 0.5 1 d D . P B 1
H2S H 1.7267 0.2420 0.4683 0.105 Uiso 0.5 1 calc GR . P B 1
O3S O 1.7826(6) 0.2196(5) 0.5230(4) 0.0697(15) Uani 0.5 1 d D . P C 2
H3S H 1.8320 0.2230 0.4820 0.105 Uiso 0.5 1 d R . P C 2
O4 O 1.47842(19) 0.49649(18) 0.31811(18) 0.0483(7) Uani 1 1 d . . . . .
H4 H 1.4817 0.5535 0.3031 0.072 Uiso 1 1 calc GR . . . .
O4S O 2.6412(2) 1.0558(2) -0.2140(2) 0.0646(8) Uani 1 1 d . . . . .
H4S H 2.5836 1.0282 -0.2008 0.097 Uiso 1 1 calc GR . . . .
O5S O 1.9409(4) 1.0622(3) 0.2341(3) 0.0881(12) Uani 1 1 d . . . . .
H5S H 1.9377 1.0069 0.2402 0.132 Uiso 1 1 calc GR . . . .
O6 O 1.7279(2) 0.27043(17) 0.35685(16) 0.0453(7) Uani 1 1 d . . . . .
H6 H 1.7917 0.2742 0.3529 0.068 Uiso 0.5 1 calc GR . P D 2
O6S O 1.2120(3) 0.2022(3) 0.2432(3) 0.1034(13) Uani 1 1 d D . . . .
H6S H 1.2458 0.2213 0.2681 0.155 Uiso 1 1 calc GR . . . .
O7S O 1.3386(6) 0.2580(6) 0.3047(6) 0.099(3) Uani 0.5 1 d D U P E 2
H7S H 1.3974 0.2378 0.2812 0.149 Uiso 0.5 1 d R . P E 2
O8S O 1.6309(5) 0.1402(3) 0.3359(4) 0.1340(19) Uani 1 1 d . U . . .
H8S H 1.6676 0.1812 0.3388 0.161 Uiso 1 1 d R . . G .
O9S O 1.5300(4) 0.2125(3) 0.2177(3) 0.1167(16) Uani 1 1 d . . . . .
H9S H 1.5677 0.1985 0.2530 0.175 Uiso 1 1 d R . . . .
O11 O 1.7182(2) 0.90744(17) 0.23303(18) 0.0449(7) Uani 1 1 d . . . . .
H11 H 1.7812 0.9072 0.2330 0.067 Uiso 1 1 calc GR . . . .
O13 O 1.47542(19) 0.67218(17) 0.27809(16) 0.0416(6) Uani 1 1 d . . . . .
O18 O 2.16689(19) 0.67732(17) 0.28764(15) 0.0392(6) Uani 1 1 d . . . . .
O20 O 1.9068(2) 0.89696(16) 0.24696(16) 0.0418(6) Uani 1 1 d . . . . .
O25 O 1.9167(2) 0.26975(16) 0.36059(15) 0.0406(6) Uani 1 1 d . . . . .
H25 H 1.8540 0.2739 0.3596 0.061 Uiso 0.5 1 calc GR . P F 1
O27 O 2.1549(2) 0.50060(17) 0.33106(17) 0.0447(7) Uani 1 1 d . . . . .
H27 H 2.1570 0.5577 0.3139 0.067 Uiso 1 1 calc GR . . . .
N1A N 1.8115(3) 0.6484(2) 0.30754(19) 0.0488(8) Uani 1 1 d . . . . .
H1AA H 1.7669 0.6583 0.2747 0.059 Uiso 1 1 calc GR . . . .
H1AB H 1.8778 0.6527 0.2762 0.059 Uiso 1 1 calc GR . . . .
H1AC H 1.8031 0.6907 0.3323 0.059 Uiso 1 1 calc GR . . . .
N1B N 2.4528(3) 0.9613(3) -0.1631(2) 0.0493(9) Uani 1 1 d . . . . .
H1BA H 2.400(4) 0.989(3) -0.182(3) 0.059 Uiso 1 1 d R . . . .
H1BB H 2.460(3) 0.908(3) -0.179(3) 0.059 Uiso 1 1 d R . . . .
N1C N 2.0230(3) 0.1235(2) 0.3337(2) 0.0611(10) Uani 1 1 d . . . . .
H1CA H 1.9932 0.1034 0.3022 0.073 Uiso 1 1 calc GR . . . .
H1CB H 2.0879 0.1474 0.3043 0.073 Uiso 1 1 calc GR . . . .
H1CC H 1.9838 0.1671 0.3481 0.073 Uiso 1 1 calc GR . . . .
N2A N 1.7112(2) 0.3421(2) 0.60615(17) 0.0399(7) Uani 1 1 d . . . . .
H2AA H 1.7175 0.3019 0.5793 0.048 Uiso 1 1 calc GR . . . .
H2AB H 1.6458 0.3367 0.6394 0.048 Uiso 1 1 calc GR . . . .
H2AC H 1.7578 0.3300 0.6375 0.048 Uiso 1 1 calc GR . . . .
N2B N 2.3444(2) 0.7791(2) 0.18848(17) 0.0395(7) Uani 1 1 d . . . . .
H2BA H 2.3416 0.8321 0.1984 0.047 Uiso 1 1 calc GR . . . .
H2BB H 2.3942 0.7446 0.2097 0.047 Uiso 1 1 calc GR . . . .
H2BC H 2.2818 0.7482 0.2128 0.047 Uiso 1 1 calc GR . . . .
C1 C 1.7660(3) 0.4018(2) 0.2318(2) 0.0311(7) Uani 1 1 d . . . . .
C1A C 1.7894(3) 0.5556(2) 0.3721(2) 0.0401(9) Uani 1 1 d . . . . .
H1A H 1.7987 0.5093 0.3447 0.048 Uiso 1 1 calc R . . . .
C1B C 2.4206(3) 0.9330(3) -0.0728(2) 0.0420(9) Uani 1 1 d . . . . .
H1B H 2.4170 0.9893 -0.0587 0.050 Uiso 1 1 calc R . . . .
C1C C 2.0295(3) 0.0460(3) 0.4099(3) 0.0552(11) Uani 1 1 d . . . . .
H1C H 2.0791 0.0021 0.3933 0.066 Uiso 1 1 calc R . . . .
C1S C 1.7343(4) 0.7962(4) 0.4493(3) 0.0712(14) Uani 1 1 d . . . . .
H1SA H 1.6832 0.8358 0.4250 0.107 Uiso 1 1 calc GR . . . .
H1SB H 1.7731 0.8291 0.4709 0.107 Uiso 1 1 calc GR . . . .
H1SC H 1.6986 0.7421 0.4944 0.107 Uiso 1 1 calc GR . . . .
C2 C 1.7332(3) 0.4838(2) 0.1854(2) 0.0320(8) Uani 1 1 d . . . . .
H2 H 1.7785 0.5183 0.1339 0.038 Uiso 1 1 calc R . . . .
C2A C 1.7315(3) 0.4361(2) 0.5448(2) 0.0347(8) Uani 1 1 d . . . . .
H2A H 1.7219 0.4797 0.5751 0.042 Uiso 1 1 calc R . . . .
C2B C 2.3698(3) 0.7994(3) 0.0972(2) 0.0396(9) Uani 1 1 d . . . . .
H2B H 2.3709 0.7408 0.0871 0.047 Uiso 1 1 calc R . . . .
C2C C 2.0708(4) 0.0801(3) 0.4663(3) 0.0667(13) Uani 1 1 d . . . . .
H2CA H 2.0257 0.1274 0.4795 0.080 Uiso 1 1 calc R . . . .
H2CB H 2.1414 0.1080 0.4373 0.080 Uiso 1 1 calc R . . . .
C2S C 1.6910(19) 0.1294(9) 0.553(2) 0.113(4) Uani 0.5 1 d D U P B 1
H2SA H 1.6445 0.1111 0.5262 0.169 Uiso 0.5 1 calc GR . P B 1
H2SB H 1.6599 0.1097 0.6125 0.169 Uiso 0.5 1 calc GR . P B 1
H2SC H 1.7578 0.1010 0.5424 0.169 Uiso 0.5 1 calc GR . P B 1
C3 C 1.6379(3) 0.5184(2) 0.2097(2) 0.0328(8) Uani 1 1 d . . . . .
C3A C 1.8652(3) 0.5397(3) 0.4252(2) 0.0443(9) Uani 1 1 d . . . . .
H3AA H 1.8593 0.5874 0.4500 0.053 Uiso 1 1 calc R . . . .
H3AB H 1.9369 0.5433 0.3906 0.053 Uiso 1 1 calc R . . . .
C3B C 2.5024(3) 0.8753(3) -0.0361(2) 0.0510(10) Uani 1 1 d . . . . .
H3BA H 2.5698 0.9101 -0.0599 0.061 Uiso 1 1 calc R . . . .
H3BB H 2.5101 0.8203 -0.0515 0.061 Uiso 1 1 calc R . . . .
C3C C 1.9255(4) -0.0027(3) 0.4539(3) 0.0653(13) Uani 1 1 d . . . . .
H3CA H 1.9024 -0.0273 0.4171 0.078 Uiso 1 1 calc R . . . .
H3CB H 1.8743 0.0412 0.4668 0.078 Uiso 1 1 calc R . . . .
C3S C 1.7268(17) 0.1416(11) 0.544(2) 0.113(4) Uani 0.5 1 d D U P C 2
H3SA H 1.7591 0.1088 0.5072 0.169 Uiso 0.5 1 calc GR . P C 2
H3SB H 1.6559 0.1559 0.5391 0.169 Uiso 0.5 1 calc GR . P C 2
H3SC H 1.7248 0.1036 0.6013 0.169 Uiso 0.5 1 calc GR . P C 2
C4 C 1.5731(3) 0.4666(2) 0.2865(2) 0.0368(8) Uani 1 1 d . . . . .
C4A C 1.8421(3) 0.4462(3) 0.4935(2) 0.0431(9) Uani 1 1 d . . . . .
H4AA H 1.8548 0.3985 0.4684 0.052 Uiso 1 1 calc R . . . .
H4AB H 1.8897 0.4375 0.5297 0.052 Uiso 1 1 calc R . . . .
C4B C 2.4757(3) 0.8466(3) 0.0576(2) 0.0466(10) Uani 1 1 d . . . . .
H4BA H 2.5284 0.8050 0.0789 0.056 Uiso 1 1 calc R . . . .
H4BB H 2.4777 0.9009 0.0729 0.056 Uiso 1 1 calc R . . . .
C4S C 2.7198(5) 0.9974(4) -0.2242(4) 0.096(2) Uani 1 1 d . . . . .
H4SA H 2.7686 0.9997 -0.1923 0.144 Uiso 1 1 calc GR . . . .
H4SB H 2.7563 1.0156 -0.2829 0.144 Uiso 1 1 calc GR . . . .
H4SC H 2.6903 0.9353 -0.2048 0.144 Uiso 1 1 calc GR . . . .
C5 C 1.6001(3) 0.3824(2) 0.3345(2) 0.0357(8) Uani 1 1 d . . . . .
C5A C 1.6780(3) 0.5486(3) 0.4235(2) 0.0439(9) Uani 1 1 d . . . . .
H5AA H 1.6301 0.5577 0.3875 0.053 Uiso 1 1 calc R . . . .
H5AB H 1.6671 0.5968 0.4479 0.053 Uiso 1 1 calc R . . . .
C5B C 2.3142(3) 0.8829(3) -0.0322(2) 0.0458(10) Uani 1 1 d . . . . .
H5BA H 2.2605 0.9223 -0.0543 0.055 Uiso 1 1 calc R . . . .
H5BB H 2.3145 0.8271 -0.0458 0.055 Uiso 1 1 calc R . . . .
C5S C 1.8709(6) 1.1097(4) 0.1881(5) 0.110(2) Uani 1 1 d . . . . .
H5SA H 1.8001 1.0853 0.2182 0.165 Uiso 1 1 calc GR . . . .
H5SB H 1.8886 1.1024 0.1341 0.165 Uiso 1 1 calc GR . . . .
H5SC H 1.8755 1.1744 0.1802 0.165 Uiso 1 1 calc GR . . . .
C6 C 1.6981(3) 0.3507(2) 0.3081(2) 0.0348(8) Uani 1 1 d . . . . .
C6A C 1.6544(3) 0.4558(3) 0.4920(2) 0.0427(9) Uani 1 1 d . . . . .
H6AA H 1.5835 0.4539 0.5274 0.051 Uiso 1 1 calc R . . . .
H6AB H 1.6571 0.4082 0.4674 0.051 Uiso 1 1 calc R . . . .
C6B C 2.2877(3) 0.8574(3) 0.0610(2) 0.0433(9) Uani 1 1 d . . . . .
H6BA H 2.2819 0.9134 0.0747 0.052 Uiso 1 1 calc R . . . .
H6BB H 2.2197 0.8235 0.0860 0.052 Uiso 1 1 calc R . . . .
C6S C 1.2437(7) 0.2531(7) 0.1572(6) 0.184(5) Uani 1 1 d D U . . .
H6SA H 1.1957 0.2391 0.1294 0.276 Uiso 1 1 calc GR . . . .
H6SB H 1.3139 0.2371 0.1344 0.276 Uiso 1 1 calc GR . . . .
H6SC H 1.2434 0.3182 0.1484 0.276 Uiso 1 1 calc GR . . . .
C7 C 1.6043(3) 0.6094(2) 0.1571(2) 0.0352(8) Uani 1 1 d . . . . .
H7 H 1.5267 0.6064 0.1739 0.042 Uiso 1 1 calc R . . . .
C7S C 1.3397(11) 0.3591(8) 0.2717(10) 0.112(5) Uani 0.5 1 d D U P E 2
H7SA H 1.4033 0.3827 0.2277 0.168 Uiso 0.5 1 calc GR . P E 2
H7SB H 1.3374 0.3821 0.3163 0.168 Uiso 0.5 1 calc GR . P E 2
H7SC H 1.2793 0.3791 0.2494 0.168 Uiso 0.5 1 calc GR . P E 2
C8 C 1.6382(3) 0.6879(2) 0.1778(2) 0.0331(8) Uani 1 1 d . . . . .
C8S C 1.563(3) 0.078(2) 0.415(2) 0.138(14) Uani 0.25 1 d . . P G 2
H8SA H 1.6048 0.0327 0.4455 0.207 Uiso 0.25 1 calc GR . P G 2
H8SB H 1.5099 0.0476 0.4033 0.207 Uiso 0.25 1 calc GR . P G 2
H8SC H 1.5286 0.1139 0.4491 0.207 Uiso 0.25 1 calc GR . P G 2
C8SA C 1.6498(12) 0.0540(6) 0.3718(8) 0.138(5) Uani 0.75 1 d . . P G 1
H8SD H 1.7176 0.0404 0.3422 0.207 Uiso 0.75 1 calc GR . P G 1
H8SE H 1.5958 0.0149 0.3706 0.207 Uiso 0.75 1 calc GR . P G 1
H8SF H 1.6498 0.0427 0.4293 0.207 Uiso 0.75 1 calc GR . P G 1
C9 C 1.7335(3) 0.7355(2) 0.1376(2) 0.0326(8) Uani 1 1 d . . . . .
H9 H 1.7801 0.7164 0.0973 0.039 Uiso 1 1 calc R . . . .
C9S C 1.5818(7) 0.2918(5) 0.1608(4) 0.115(2) Uani 1 1 d . . . . .
H9SA H 1.5479 0.3160 0.1154 0.173 Uiso 1 1 calc GR . . . .
H9SB H 1.6539 0.2793 0.1389 0.173 Uiso 1 1 calc GR . . . .
H9SC H 1.5804 0.3366 0.1877 0.173 Uiso 1 1 calc GR . . . .
C10 C 1.7643(3) 0.8093(2) 0.1531(2) 0.0350(8) Uani 1 1 d . . . . .
C11 C 1.6943(3) 0.8344(2) 0.2146(2) 0.0344(8) Uani 1 1 d . . . . .
C12 C 1.5990(3) 0.7877(2) 0.2585(2) 0.0348(8) Uani 1 1 d . . . . .
C13 C 1.5697(3) 0.7148(2) 0.2395(2) 0.0350(8) Uani 1 1 d . . . . .
C14 C 1.8717(3) 0.8568(2) 0.1107(2) 0.0370(8) Uani 1 1 d . . . . .
H14 H 1.8661 0.9192 0.1137 0.044 Uiso 1 1 calc R . . . .
C15 C 1.9505(3) 0.8089(2) 0.1583(2) 0.0320(8) Uani 1 1 d . . . . .
C16 C 2.0054(3) 0.7373(2) 0.1429(2) 0.0303(7) Uani 1 1 d . . . . .
H16 H 1.9940 0.7190 0.1004 0.036 Uiso 1 1 calc R . . . .
C17 C 2.0759(2) 0.6906(2) 0.1858(2) 0.0292(7) Uani 1 1 d . . . . .
C18 C 2.0945(3) 0.7182(2) 0.2479(2) 0.0311(7) Uani 1 1 d . . . . .
C19 C 2.0394(3) 0.7899(2) 0.2663(2) 0.0343(8) Uani 1 1 d . . . . .
C20 C 1.9659(3) 0.8343(2) 0.2231(2) 0.0323(8) Uani 1 1 d . . . . .
C21 C 2.1342(3) 0.6116(2) 0.1669(2) 0.0314(8) Uani 1 1 d . . . . .
H21 H 2.1998 0.6085 0.1848 0.038 Uiso 1 1 calc R . . . .
C22 C 2.0743(3) 0.5214(2) 0.2194(2) 0.0303(7) Uani 1 1 d . . . . .
C23 C 2.0043(3) 0.4859(2) 0.1921(2) 0.0320(8) Uani 1 1 d . . . . .
H23 H 1.9921 0.5206 0.1399 0.038 Uiso 1 1 calc R . . . .
C24 C 1.9502(3) 0.4022(2) 0.2365(2) 0.0310(8) Uani 1 1 d . . . . .
C25 C 1.9688(3) 0.3520(2) 0.3134(2) 0.0330(8) Uani 1 1 d . . . . .
C26 C 2.0391(3) 0.3852(2) 0.3437(2) 0.0340(8) Uani 1 1 d . . . . .
C27 C 2.0900(3) 0.4704(2) 0.2969(2) 0.0350(8) Uani 1 1 d . . . . .
C28 C 1.8729(3) 0.3677(2) 0.2037(2) 0.0332(8) Uani 1 1 d . . . . .
H28 H 1.8675 0.3001 0.2314 0.040 Uiso 1 1 calc R . . . .
C29 C 1.9074(3) 0.3867(3) 0.1099(2) 0.0416(9) Uani 1 1 d . . . . .
H29A H 1.8540 0.3604 0.0939 0.050 Uiso 1 1 calc R . . . .
H29B H 1.9120 0.4533 0.0800 0.050 Uiso 1 1 calc R . . . .
C30 C 2.0111(3) 0.3479(3) 0.0832(3) 0.0571(11) Uani 1 1 d . . . . .
H30A H 2.0238 0.3537 0.0251 0.086 Uiso 1 1 calc GR . . . .
H30B H 2.0102 0.2836 0.1176 0.086 Uiso 1 1 calc GR . . . .
H30C H 2.0663 0.3814 0.0896 0.086 Uiso 1 1 calc GR . . . .
C31 C 1.6353(3) 0.6257(3) 0.0643(2) 0.0412(9) Uani 1 1 d . . . . .
H31A H 1.6276 0.6906 0.0332 0.049 Uiso 1 1 calc R . . . .
H31B H 1.7093 0.6122 0.0480 0.049 Uiso 1 1 calc R . . . .
C32 C 1.5707(4) 0.5677(3) 0.0413(3) 0.0588(12) Uani 1 1 d . . . . .
H32A H 1.5928 0.5811 -0.0185 0.088 Uiso 1 1 calc GR . . . .
H32B H 1.4974 0.5811 0.0569 0.088 Uiso 1 1 calc GR . . . .
H32C H 1.5800 0.5033 0.0705 0.088 Uiso 1 1 calc GR . . . .
C33 C 1.9080(3) 0.8692(3) 0.0184(2) 0.0501(10) Uani 1 1 d . . . . .
H33A H 1.9813 0.8921 -0.0027 0.060 Uiso 1 1 calc R . . . .
H33B H 1.9051 0.8090 0.0129 0.060 Uiso 1 1 calc R . . . .
C34 C 1.8464(5) 0.9321(5) -0.0338(3) 0.096(2) Uani 1 1 d . . . . .
H34A H 1.8752 0.9372 -0.0915 0.144 Uiso 1 1 calc GR . . . .
H34B H 1.8491 0.9921 -0.0293 0.144 Uiso 1 1 calc GR . . . .
H34C H 1.7743 0.9086 -0.0153 0.144 Uiso 1 1 calc GR . . . .
C35 C 2.1672(3) 0.6260(3) 0.0746(2) 0.0390(8) Uani 1 1 d . . . . .
H35A H 2.1048 0.6225 0.0554 0.047 Uiso 1 1 calc R . . . .
H35B H 2.2003 0.6876 0.0436 0.047 Uiso 1 1 calc R . . . .
C36 C 2.2426(3) 0.5557(3) 0.0560(3) 0.0582(12) Uani 1 1 d . . . . .
H36A H 2.2652 0.5699 -0.0039 0.087 Uiso 1 1 calc GR . . . .
H36B H 2.2080 0.4950 0.0827 0.087 Uiso 1 1 calc GR . . . .
H36C H 2.3030 0.5568 0.0773 0.087 Uiso 1 1 calc GR . . . .
C37 C 1.5242(3) 0.3253(3) 0.4129(2) 0.0479(10) Uani 1 1 d . . . . .
H37A H 1.4809 0.2866 0.4001 0.072 Uiso 1 1 calc GR . . . .
H37B H 1.4801 0.3651 0.4376 0.072 Uiso 1 1 calc GR . . . .
H37C H 1.5623 0.2870 0.4519 0.072 Uiso 1 1 calc GR . . . .
C38 C 1.5273(3) 0.8128(3) 0.3264(2) 0.0454(9) Uani 1 1 d . . . . .
H38A H 1.5589 0.8636 0.3331 0.068 Uiso 1 1 calc GR . . . .
H38B H 1.5149 0.7604 0.3782 0.068 Uiso 1 1 calc GR . . . .
H38C H 1.4613 0.8309 0.3122 0.068 Uiso 1 1 calc GR . . . .
C39 C 2.0579(3) 0.8177(3) 0.3348(2) 0.0486(10) Uani 1 1 d . . . . .
H39A H 2.0306 0.7695 0.3883 0.073 Uiso 1 1 calc GR . . . .
H39B H 2.0226 0.8740 0.3342 0.073 Uiso 1 1 calc GR . . . .
H39C H 2.1325 0.8277 0.3260 0.073 Uiso 1 1 calc GR . . . .
C40 C 2.0603(3) 0.3309(3) 0.4261(2) 0.0462(10) Uani 1 1 d . . . . .
H40A H 2.0035 0.2856 0.4592 0.069 Uiso 1 1 calc GR . . . .
H40B H 2.0657 0.3719 0.4554 0.069 Uiso 1 1 calc GR . . . .
H40C H 2.1256 0.3000 0.4172 0.069 Uiso 1 1 calc GR . . . .


_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
O1S H1S 0.8400 . ?
O1S C1S 1.396(6) . ?
O1W H1WA 0.8610 . ?
O1W H1WB 0.8067 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.406(12) . ?
O3S H3S 0.8384 . ?
O3S C3S 1.351(12) . ?
O4 H4 0.8400 . ?
O4 C4 1.378(4) . ?
O4S H4S 0.8400 . ?
O4S C4S 1.378(6) . ?
O5S H5S 0.8400 . ?
O5S C5S 1.411(7) . ?
O6 H6 0.8400 . ?
O6 C6 1.364(4) . ?
O6S H6S 0.8400 . ?
O6S C6S 1.419(8) . ?
O7S H7S 0.8907 . ?
O7S C7S 1.487(9) . ?
O8S H8S 0.8547 . ?
O8S C8S 1.50(3) . ?
O8S C8SA 1.321(10) . ?
O9S H9S 0.8682 . ?
O9S C9S 1.379(8) . ?
O11 H11 0.8400 . ?
O11 C11 1.375(4) . ?
O13 C13 1.350(4) . ?
O18 C18 1.348(4) . ?
O20 C20 1.350(4) . ?
O25 H25 0.8400 . ?
O25 C25 1.375(4) . ?
O27 H27 0.8400 . ?
O27 C27 1.369(4) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C1A 1.493(5) . ?
N1B H1BA 0.89(5) . ?
N1B H1BB 0.96(5) . ?
N1B C1B 1.464(5) . ?
N1C H1CA 0.9100 . ?
N1C H1CB 0.9100 . ?
N1C H1CC 0.9100 . ?
N1C C1C 1.492(6) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A H2AC 0.9100 . ?
N2A C2A 1.485(4) . ?
N2B H2BA 0.9100 . ?
N2B H2BB 0.9100 . ?
N2B H2BC 0.9100 . ?
N2B C2B 1.497(5) . ?
C1 C2 1.384(5) . ?
C1 C6 1.412(5) . ?
C1 C28 1.523(5) . ?
C1A H1A 1.0000 . ?
C1A C3A 1.512(5) . ?
C1A C5A 1.521(5) . ?
C1B H1B 1.0000 . ?
C1B C3B 1.514(5) . ?
C1B C5B 1.532(5) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.519(7) . ?
C1C C3C 1.501(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C2A H2A 1.0000 . ?
C2A C4A 1.507(5) . ?
C2A C6A 1.518(5) . ?
C2B H2B 1.0000 . ?
C2B C4B 1.508(5) . ?
C2B C6B 1.515(5) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.524(7) 2_956 ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.404(5) . ?
C3 C7 1.528(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.528(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.521(5) . ?
C3C C2C 1.524(7) 2_956 ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.388(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.402(5) . ?
C5 C37 1.507(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.521(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.518(5) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.528(5) . ?
C7 C31 1.533(5) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8 C9 1.394(5) . ?
C8 C13 1.416(5) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8SA H8SD 0.9800 . ?
C8SA H8SE 0.9800 . ?
C8SA H8SF 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10 C11 1.408(5) . ?
C10 C14 1.531(5) . ?
C11 C12 1.396(5) . ?
C12 C13 1.406(5) . ?
C12 C38 1.501(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.523(5) . ?
C14 C33 1.540(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.417(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(5) . ?
C17 C18 1.407(5) . ?
C17 C21 1.527(5) . ?
C18 C19 1.405(5) . ?
C19 C20 1.408(5) . ?
C19 C39 1.517(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.524(5) . ?
C21 C35 1.530(5) . ?
C22 C23 1.381(5) . ?
C22 C27 1.396(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(5) . ?
C24 C25 1.400(5) . ?
C24 C28 1.516(5) . ?
C25 C26 1.399(5) . ?
C26 C27 1.402(5) . ?
C26 C40 1.511(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.542(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.510(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.476(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.524(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1S O1S H1S 109.5 . . ?
H1WA O1W H1WB 112.9 . . ?
C2S O2S H2S 109.5 . . ?
C3S O3S H3S 107.9 . . ?
C4 O4 H4 109.5 . . ?
C4S O4S H4S 109.5 . . ?
C5S O5S H5S 109.5 . . ?
C6 O6 H6 109.5 . . ?
C6S O6S H6S 109.5 . . ?
C7S O7S H7S 111.0 . . ?
C8S O8S H8S 117.1 . . ?
C8SA O8S H8S 118.5 . . ?
C9S O9S H9S 99.9 . . ?
C11 O11 H11 109.5 . . ?
C25 O25 H25 109.5 . . ?
C27 O27 H27 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C1A N1A H1AA 109.5 . . ?
C1A N1A H1AB 109.5 . . ?
C1A N1A H1AC 109.5 . . ?
H1BA N1B H1BB 104(4) . . ?
C1B N1B H1BA 107(3) . . ?
C1B N1B H1BB 109(3) . . ?
H1CA N1C H1CB 109.5 . . ?
H1CA N1C H1CC 109.5 . . ?
H1CB N1C H1CC 109.5 . . ?
C1C N1C H1CA 109.5 . . ?
C1C N1C H1CB 109.5 . . ?
C1C N1C H1CC 109.5 . . ?
H2AA N2A H2AB 109.5 . . ?
H2AA N2A H2AC 109.5 . . ?
H2AB N2A H2AC 109.5 . . ?
C2A N2A H2AA 109.5 . . ?
C2A N2A H2AB 109.5 . . ?
C2A N2A H2AC 109.5 . . ?
H2BA N2B H2BB 109.5 . . ?
H2BA N2B H2BC 109.5 . . ?
H2BB N2B H2BC 109.5 . . ?
C2B N2B H2BA 109.5 . . ?
C2B N2B H2BB 109.5 . . ?
C2B N2B H2BC 109.5 . . ?
C2 C1 C6 117.9(3) . . ?
C2 C1 C28 121.9(3) . . ?
C6 C1 C28 120.2(3) . . ?
N1A C1A H1A 109.2 . . ?
N1A C1A C3A 108.7(3) . . ?
N1A C1A C5A 109.1(3) . . ?
C3A C1A H1A 109.2 . . ?
C3A C1A C5A 111.3(3) . . ?
C5A C1A H1A 109.2 . . ?
N1B C1B H1B 107.3 . . ?
N1B C1B C3B 109.7(3) . . ?
N1B C1B C5B 115.1(3) . . ?
C3B C1B H1B 107.3 . . ?
C3B C1B C5B 109.9(3) . . ?
C5B C1B H1B 107.3 . . ?
N1C C1C H1C 108.4 . . ?
N1C C1C C2C 110.0(4) . . ?
N1C C1C C3C 110.7(4) . . ?
C2C C1C H1C 108.4 . . ?
C3C C1C H1C 108.4 . . ?
C3C C1C C2C 110.9(4) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 123.7(3) . . ?
C3 C2 H2 118.1 . . ?
N2A C2A H2A 108.7 . . ?
N2A C2A C4A 109.2(3) . . ?
N2A C2A C6A 109.4(3) . . ?
C4A C2A H2A 108.7 . . ?
C4A C2A C6A 112.1(3) . . ?
C6A C2A H2A 108.7 . . ?
N2B C2B H2B 108.8 . . ?
N2B C2B C4B 109.3(3) . . ?
N2B C2B C6B 110.0(3) . . ?
C4B C2B H2B 108.8 . . ?
C4B C2B C6B 111.1(3) . . ?
C6B C2B H2B 108.8 . . ?
C1C C2C H2CA 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
C1C C2C C3C 111.0(4) . 2_956 ?
H2CA C2C H2CB 108.0 . . ?
C3C C2C H2CA 109.4 2_956 . ?
C3C C2C H2CB 109.4 2_956 . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C7 122.4(3) . . ?
C4 C3 C7 120.8(3) . . ?
C1A C3A H3AA 109.7 . . ?
C1A C3A H3AB 109.7 . . ?
C1A C3A C4A 109.8(3) . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A H3AA 109.7 . . ?
C4A C3A H3AB 109.7 . . ?
C1B C3B H3BA 109.1 . . ?
C1B C3B H3BB 109.1 . . ?
C1B C3B C4B 112.4(3) . . ?
H3BA C3B H3BB 107.9 . . ?
C4B C3B H3BA 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
C1C C3C C2C 111.8(4) . 2_956 ?
C1C C3C H3CA 109.3 . . ?
C1C C3C H3CB 109.3 . . ?
C2C C3C H3CA 109.3 2_956 . ?
C2C C3C H3CB 109.3 2_956 . ?
H3CA C3C H3CB 107.9 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O4 C4 C3 121.6(3) . . ?
O4 C4 C5 116.4(3) . . ?
C5 C4 C3 122.1(3) . . ?
C2A C4A C3A 111.4(3) . . ?
C2A C4A H4AA 109.3 . . ?
C2A C4A H4AB 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C2B C4B C3B 111.7(3) . . ?
C2B C4B H4BA 109.3 . . ?
C2B C4B H4BB 109.3 . . ?
C3B C4B H4BA 109.3 . . ?
C3B C4B H4BB 109.3 . . ?
H4BA C4B H4BB 107.9 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C37 120.3(3) . . ?
C6 C5 C37 120.7(3) . . ?
C1A C5A H5AA 109.6 . . ?
C1A C5A H5AB 109.6 . . ?
C1A C5A C6A 110.3(3) . . ?
H5AA C5A H5AB 108.1 . . ?
C6A C5A H5AA 109.6 . . ?
C6A C5A H5AB 109.6 . . ?
C1B C5B H5BA 109.4 . . ?
C1B C5B H5BB 109.4 . . ?
H5BA C5B H5BB 108.0 . . ?
C6B C5B C1B 111.0(3) . . ?
C6B C5B H5BA 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
O5S C5S H5SA 109.5 . . ?
O5S C5S H5SB 109.5 . . ?
O5S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O6 C6 C1 120.1(3) . . ?
O6 C6 C5 119.6(3) . . ?
C5 C6 C1 120.3(3) . . ?
C2A C6A C5A 111.3(3) . . ?
C2A C6A H6AA 109.4 . . ?
C2A C6A H6AB 109.4 . . ?
C5A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
C2B C6B C5B 111.1(3) . . ?
C2B C6B H6BA 109.4 . . ?
C2B C6B H6BB 109.4 . . ?
C5B C6B H6BA 109.4 . . ?
C5B C6B H6BB 109.4 . . ?
H6BA C6B H6BB 108.0 . . ?
O6S C6S H6SA 109.5 . . ?
O6S C6S H6SB 109.5 . . ?
O6S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C3 C7 H7 106.1 . . ?
C3 C7 C8 111.2(3) . . ?
C3 C7 C31 113.4(3) . . ?
C8 C7 H7 106.1 . . ?
C8 C7 C31 113.3(3) . . ?
C31 C7 H7 106.1 . . ?
O7S C7S H7SA 109.5 . . ?
O7S C7S H7SB 109.5 . . ?
O7S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9 C8 C7 122.9(3) . . ?
C9 C8 C13 118.2(3) . . ?
C13 C8 C7 118.9(3) . . ?
O8S C8S H8SA 109.5 . . ?
O8S C8S H8SB 109.5 . . ?
O8S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O8S C8SA H8SD 109.5 . . ?
O8S C8SA H8SE 109.5 . . ?
O8S C8SA H8SF 109.5 . . ?
H8SD C8SA H8SE 109.5 . . ?
H8SD C8SA H8SF 109.5 . . ?
H8SE C8SA H8SF 109.5 . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.8(3) . . ?
C10 C9 H9 118.1 . . ?
O9S C9S H9SA 109.5 . . ?
O9S C9S H9SB 109.5 . . ?
O9S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C9 C10 C11 116.5(3) . . ?
C9 C10 C14 122.2(3) . . ?
C11 C10 C14 121.1(3) . . ?
O11 C11 C10 120.2(3) . . ?
O11 C11 C12 117.7(3) . . ?
C12 C11 C10 122.1(3) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 C38 121.4(3) . . ?
C13 C12 C38 119.0(3) . . ?
O13 C13 C8 120.1(3) . . ?
O13 C13 C12 120.2(3) . . ?
C12 C13 C8 119.7(3) . . ?
C10 C14 H14 106.7 . . ?
C10 C14 C33 113.3(3) . . ?
C15 C14 C10 110.6(3) . . ?
C15 C14 H14 106.7 . . ?
C15 C14 C33 112.4(3) . . ?
C33 C14 H14 106.7 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 C20 117.7(3) . . ?
C20 C15 C14 120.2(3) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 C15 123.9(3) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 C21 121.9(3) . . ?
C18 C17 C21 119.7(3) . . ?
O18 C18 C17 119.7(3) . . ?
O18 C18 C19 120.7(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 C39 119.3(3) . . ?
C20 C19 C39 120.0(3) . . ?
O20 C20 C15 120.5(3) . . ?
O20 C20 C19 119.7(3) . . ?
C19 C20 C15 119.6(3) . . ?
C17 C21 H21 106.2 . . ?
C17 C21 C35 113.5(3) . . ?
C22 C21 C17 111.0(3) . . ?
C22 C21 H21 106.2 . . ?
C22 C21 C35 113.1(3) . . ?
C35 C21 H21 106.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 C27 117.3(3) . . ?
C27 C22 C21 120.9(3) . . ?
C22 C23 H23 118.0 . . ?
C22 C23 C24 123.9(3) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 C25 117.3(3) . . ?
C23 C24 C28 121.4(3) . . ?
C25 C24 C28 121.3(3) . . ?
O25 C25 C24 120.0(3) . . ?
O25 C25 C26 119.2(3) . . ?
C26 C25 C24 120.8(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 C40 121.0(3) . . ?
C27 C26 C40 119.6(3) . . ?
O27 C27 C22 122.1(3) . . ?
O27 C27 C26 116.7(3) . . ?
C22 C27 C26 121.2(3) . . ?
C1 C28 H28 106.3 . . ?
C1 C28 C29 113.6(3) . . ?
C24 C28 C1 109.6(3) . . ?
C24 C28 H28 106.3 . . ?
C24 C28 C29 114.0(3) . . ?
C29 C28 H28 106.3 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.3(3) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 H31A 109.1 . . ?
C7 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C7 112.5(3) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 H33A 108.6 . . ?
C14 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C14 114.5(4) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 109.2 . . ?
C21 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C21 112.3(3) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C37 H37A 109.5 . . ?
C5 C37 H37B 109.5 . . ?
C5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C4 C5 C6 -176.2(3) . . . . ?
O4 C4 C5 C37 5.0(5) . . . . ?
O11 C11 C12 C13 177.6(3) . . . . ?
O11 C11 C12 C38 -3.1(5) . . . . ?
O18 C18 C19 C20 178.2(3) . . . . ?
O18 C18 C19 C39 -3.3(5) . . . . ?
O25 C25 C26 C27 -178.0(3) . . . . ?
O25 C25 C26 C40 1.7(5) . . . . ?
N1A C1A C3A C4A 178.3(3) . . . . ?
N1A C1A C5A C6A -177.8(3) . . . . ?
N1B C1B C3B C4B 177.8(4) . . . . ?
N1B C1B C5B C6B -179.4(3) . . . . ?
N1C C1C C2C C3C 177.9(4) . . . 2_956 ?
N1C C1C C3C C2C -177.9(4) . . . 2_956 ?
N2A C2A C4A C3A 176.0(3) . . . . ?
N2A C2A C6A C5A -175.2(3) . . . . ?
N2B C2B C4B C3B -175.7(3) . . . . ?
N2B C2B C6B C5B 177.3(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C7 179.8(3) . . . . ?
C1 C28 C29 C30 -176.7(3) . . . . ?
C1A C3A C4A C2A -56.2(4) . . . . ?
C1A C5A C6A C2A 54.9(4) . . . . ?
C1B C3B C4B C2B 54.3(5) . . . . ?
C1B C5B C6B C2B -57.4(4) . . . . ?
C2 C1 C6 O6 -178.5(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C1 C28 C24 89.6(4) . . . . ?
C2 C1 C28 C29 -39.2(4) . . . . ?
C2 C3 C4 O4 177.4(3) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C2 C3 C7 C8 -89.0(4) . . . . ?
C2 C3 C7 C31 40.0(5) . . . . ?
C2C C1C C3C C2C -55.5(6) . . . 2_956 ?
C3 C4 C5 C6 4.2(5) . . . . ?
C3 C4 C5 C37 -174.5(3) . . . . ?
C3 C7 C8 C9 89.9(4) . . . . ?
C3 C7 C8 C13 -91.2(4) . . . . ?
C3 C7 C31 C32 73.0(4) . . . . ?
C3A C1A C5A C6A -57.8(4) . . . . ?
C3B C1B C5B C6B 56.2(4) . . . . ?
C3C C1C C2C C3C 55.1(6) . . . 2_956 ?
C4 C3 C7 C8 89.9(4) . . . . ?
C4 C3 C7 C31 -141.1(3) . . . . ?
C4 C5 C6 O6 176.4(3) . . . . ?
C4 C5 C6 C1 -3.1(5) . . . . ?
C4A C2A C6A C5A -54.0(4) . . . . ?
C4B C2B C6B C5B 56.1(4) . . . . ?
C5A C1A C3A C4A 58.1(4) . . . . ?
C5B C1B C3B C4B -54.7(5) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C28 C24 -88.6(4) . . . . ?
C6 C1 C28 C29 142.5(3) . . . . ?
C6A C2A C4A C3A 54.6(4) . . . . ?
C6B C2B C4B C3B -54.1(5) . . . . ?
C7 C3 C4 O4 -1.6(5) . . . . ?
C7 C3 C4 C5 178.0(3) . . . . ?
C7 C8 C9 C10 177.3(3) . . . . ?
C7 C8 C13 O13 -0.9(5) . . . . ?
C7 C8 C13 C12 -179.1(3) . . . . ?
C8 C7 C31 C32 -159.1(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C8 C9 C10 C14 176.9(3) . . . . ?
C9 C8 C13 O13 178.0(3) . . . . ?
C9 C8 C13 C12 -0.2(5) . . . . ?
C9 C10 C11 O11 -179.2(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C14 C15 -86.0(4) . . . . ?
C9 C10 C14 C33 41.2(4) . . . . ?
C10 C11 C12 C13 -2.1(5) . . . . ?
C10 C11 C12 C38 177.3(3) . . . . ?
C10 C14 C15 C16 88.4(4) . . . . ?
C10 C14 C15 C20 -88.5(4) . . . . ?
C10 C14 C33 C34 66.4(5) . . . . ?
C11 C10 C14 C15 89.3(4) . . . . ?
C11 C10 C14 C33 -143.5(3) . . . . ?
C11 C12 C13 O13 -176.3(3) . . . . ?
C11 C12 C13 C8 1.9(5) . . . . ?
C13 C8 C9 C10 -1.5(5) . . . . ?
C14 C10 C11 O11 5.3(5) . . . . ?
C14 C10 C11 C12 -175.1(3) . . . . ?
C14 C15 C16 C17 -178.6(3) . . . . ?
C14 C15 C20 O20 4.1(5) . . . . ?
C14 C15 C20 C19 -179.6(3) . . . . ?
C15 C14 C33 C34 -167.4(4) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C15 C16 C17 C21 179.7(3) . . . . ?
C16 C15 C20 O20 -172.9(3) . . . . ?
C16 C15 C20 C19 3.3(5) . . . . ?
C16 C17 C18 O18 -176.4(3) . . . . ?
C16 C17 C18 C19 1.8(5) . . . . ?
C16 C17 C21 C22 -90.4(4) . . . . ?
C16 C17 C21 C35 38.3(4) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 C39 178.5(3) . . . . ?
C17 C21 C22 C23 91.3(4) . . . . ?
C17 C21 C22 C27 -90.0(4) . . . . ?
C17 C21 C35 C36 168.9(3) . . . . ?
C18 C17 C21 C22 90.3(4) . . . . ?
C18 C17 C21 C35 -141.0(3) . . . . ?
C18 C19 C20 O20 173.7(3) . . . . ?
C18 C19 C20 C15 -2.6(5) . . . . ?
C20 C15 C16 C17 -1.6(5) . . . . ?
C21 C17 C18 O18 2.9(5) . . . . ?
C21 C17 C18 C19 -178.8(3) . . . . ?
C21 C22 C23 C24 177.7(3) . . . . ?
C21 C22 C27 O27 3.6(5) . . . . ?
C21 C22 C27 C26 -176.7(3) . . . . ?
C22 C21 C35 C36 -63.6(4) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C28 179.0(3) . . . . ?
C23 C22 C27 O27 -177.7(3) . . . . ?
C23 C22 C27 C26 2.0(5) . . . . ?
C23 C24 C25 O25 178.9(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C23 C24 C28 C1 -88.7(4) . . . . ?
C23 C24 C28 C29 39.9(4) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C24 C25 C26 C40 -179.3(3) . . . . ?
C24 C28 C29 C30 56.8(4) . . . . ?
C25 C24 C28 C1 90.1(4) . . . . ?
C25 C24 C28 C29 -141.3(3) . . . . ?
C25 C26 C27 O27 177.7(3) . . . . ?
C25 C26 C27 C22 -2.0(5) . . . . ?
C27 C22 C23 C24 -1.1(5) . . . . ?
C28 C1 C2 C3 -178.1(3) . . . . ?
C28 C1 C6 O6 -0.2(5) . . . . ?
C28 C1 C6 C5 179.3(3) . . . . ?
C28 C24 C25 O25 0.1(5) . . . . ?
C28 C24 C25 C26 -178.9(3) . . . . ?
C31 C7 C8 C9 -39.2(4) . . . . ?
C31 C7 C8 C13 139.7(3) . . . . ?
C33 C14 C15 C16 -39.3(5) . . . . ?
C33 C14 C15 C20 143.8(3) . . . . ?
C35 C21 C22 C23 -37.6(4) . . . . ?
C35 C21 C22 C27 141.1(3) . . . . ?
C37 C5 C6 O6 -4.9(5) . . . . ?
C37 C5 C6 C1 175.7(3) . . . . ?
C38 C12 C13 O13 4.3(5) . . . . ?
C38 C12 C13 C8 -177.5(3) . . . . ?
C39 C19 C20 O20 -4.8(5) . . . . ?
C39 C19 C20 C15 178.9(3) . . . . ?
C40 C26 C27 O27 -2.0(5) . . . . ?
C40 C26 C27 C22 178.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -20 1 0.0508 0.0325 -19.9641 1.0395 0.8062 0.5564 -0.0321
0 -9 -24 0.0626 0.0251 -9.0400 -23.9868 -0.5426 0.8197 -0.0826
1 9 25 0.0480 0.9763 9.0441 24.9885 0.5681 -0.8286 0.1374
-19 -4 -8 0.1348 -19.0251 -4.0455 -8.0227 0.0760 0.0282 -1.0160
19 1 9 0.1199 19.0297 1.0528 9.0288 0.0764 0.0355 1.0136
0 20 -1 0.0262 -0.0325 19.9641 -1.0395 -0.8062 -0.5564 0.0321
1 -22 -11 0.0459 1.0000 -21.9999 -11.0000 0.4267 0.9089 -0.0194
1 22 11 0.0181 1.0000 22.0000 11.0000 -0.4496 -0.8800 0.1231
0 7 -19 0.0476 -0.0000 6.9999 -19.0000 -0.9743 0.2376 -0.0405
1 -7 19 0.0625 1.0000 -6.9999 19.0000 0.9629 -0.2231 0.0923
18 5 1 0.1074 18.0001 5.0002 1.0001 -0.3616 0.0922 0.9449
-14 2 -18 0.1052 -14.0001 1.9997 -18.0000 -0.5844 0.1569 -0.7725

_olex2_submission_special_instructions 'No special instructions were received'
