# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1518171'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H104 O26 S3'
_chemical_formula_weight         1529.77
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.7347(9)
_cell_length_b                   21.9890(14)
_cell_length_c                   13.7372(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.630(7)
_cell_angle_gamma                90.00
_cell_volume                     3882.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3479
_cell_measurement_theta_min      3.4000
_cell_measurement_theta_max      59.9760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_min  0.48176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17914
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         67.44
_reflns_number_total             10068
_reflns_number_gt                6438
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0196P)²+15.4291P] 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   0.04(9)
_refine_ls_number_reflns         10068
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.2368
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.9849(6) 0.4829(5) 1.1453(8) 0.059(2) Uani 1 1 d . B .
C2 C 0.8785(6) 0.5136(5) 1.0908(7) 0.056(2) Uani 1 1 d . . .
C3 C 0.8349(7) 0.5151(5) 1.1789(8) 0.060(2) Uani 1 1 d . . .
H3A H 0.8258 0.5582 1.1970 0.073 Uiso 1 1 calc R . .
C4 C 0.9157(6) 0.4831(5) 1.2743(8) 0.064(3) Uani 1 1 d . B .
C5 C 0.9187(6) 0.4178(5) 1.2473(8) 0.061(3) Uani 1 1 d . B .
H5A H 0.8454 0.4030 1.2163 0.073 Uiso 1 1 calc R . .
C6 C 0.9752(9) 0.3785(6) 1.3456(10) 0.089(4) Uani 1 1 d . . .
H6A H 0.9973 0.3398 1.3228 0.107 Uiso 1 1 calc R A 1
H6B H 1.0389 0.4003 1.3887 0.107 Uiso 1 1 calc R A 1
C7 C 0.9143(9) 0.3643(6) 1.4105(9) 0.099(3) Uani 0.663(15) 1 d PDU B 1
O5 O 0.8344(12) 0.3360(7) 1.3748(13) 0.113(4) Uani 0.663(15) 1 d PDU B 1
O6 O 0.9604(11) 0.3795(7) 1.5130(8) 0.096(3) Uani 0.663(15) 1 d PDU B 1
C31 C 0.9032(14) 0.3600(9) 1.5766(15) 0.093(5) Uani 0.663(15) 1 d PDU B 1
H31A H 0.9412 0.3715 1.6491 0.140 Uiso 0.663(15) 1 calc PR B 1
H31B H 0.8946 0.3158 1.5716 0.140 Uiso 0.663(15) 1 calc PR B 1
H31C H 0.8347 0.3796 1.5527 0.140 Uiso 0.663(15) 1 calc PR B 1
C7A C 0.9143(9) 0.3643(6) 1.4105(9) 0.099(3) Uani 0.337(15) 1 d PDU B 2
O6A O 0.8086(11) 0.3616(15) 1.3574(19) 0.100(4) Uani 0.337(15) 1 d PDU B 2
O5A O 0.943(2) 0.3560(16) 1.5077(12) 0.109(5) Uani 0.337(15) 1 d PDU B 2
C31A C 0.716(2) 0.353(2) 1.379(4) 0.111(6) Uani 0.337(15) 1 d PDU B 2
H31D H 0.6559 0.3542 1.3142 0.166 Uiso 0.337(15) 1 calc PR B 2
H31E H 0.7094 0.3859 1.4252 0.166 Uiso 0.337(15) 1 calc PR B 2
H31F H 0.7185 0.3139 1.4135 0.166 Uiso 0.337(15) 1 calc PR B 2
C8 C 0.8267(6) 0.4196(4) 0.9782(7) 0.051(2) Uani 1 1 d . . .
C9 C 0.9041(8) 0.3825(5) 1.0596(9) 0.073(3) Uani 1 1 d . B .
H9A H 0.9567 0.3718 1.0272 0.087 Uiso 1 1 calc R . .
C10 C 0.9689(6) 0.4150(5) 1.1605(8) 0.062(3) Uani 1 1 d . . .
C11 C 0.8634(8) 0.3210(5) 1.0781(9) 0.076(3) Uani 1 1 d . . .
H11A H 0.8667 0.3188 1.1512 0.091 Uiso 1 1 calc R B .
H11B H 0.9089 0.2887 1.0677 0.091 Uiso 1 1 calc R . .
C12 C 0.7500(9) 0.3090(6) 1.0050(10) 0.086(4) Uani 1 1 d . B .
H12A H 0.7304 0.2664 1.0122 0.104 Uiso 1 1 calc R . .
H12B H 0.7016 0.3361 1.0235 0.104 Uiso 1 1 calc R . .
C13 C 0.7430(8) 0.3213(5) 0.8925(8) 0.071(3) Uani 1 1 d . . .
C14 C 0.7663(6) 0.3873(4) 0.8830(8) 0.056(2) Uani 1 1 d . B .
C15 C 0.7388(7) 0.4108(5) 0.7854(9) 0.062(3) Uani 1 1 d . . .
C16 C 0.6778(8) 0.3721(5) 0.6969(10) 0.066(3) Uani 1 1 d . B .
C17 C 0.6190(9) 0.3179(7) 0.8180(10) 0.093(4) Uani 1 1 d . B .
H17A H 0.5789 0.3514 0.8358 0.111 Uiso 1 1 calc R . .
C18 C 0.8117(8) 0.2768(5) 0.8598(11) 0.089(4) Uani 1 1 d . B .
H18A H 0.8839 0.2806 0.9073 0.133 Uiso 1 1 calc R . .
H18B H 0.8077 0.2862 0.7887 0.133 Uiso 1 1 calc R . .
H18C H 0.7875 0.2351 0.8624 0.133 Uiso 1 1 calc R . .
C19 C 1.0753(7) 0.3816(6) 1.1938(9) 0.081(3) Uani 1 1 d . B .
H19A H 1.1013 0.3818 1.1359 0.121 Uiso 1 1 calc R . .
H19B H 1.0665 0.3395 1.2127 0.121 Uiso 1 1 calc R . .
H19C H 1.1252 0.4024 1.2538 0.121 Uiso 1 1 calc R . .
C20 C 0.5695(11) 0.2593(7) 0.8187(13) 0.110(5) Uani 1 1 d . . .
C21 C 0.4801(17) 0.2584(11) 0.842(2) 0.227(14) Uani 1 1 d . B .
H21A H 0.4493 0.2928 0.8617 0.272 Uiso 1 1 calc R . .
C22 C 0.5834(14) 0.2023(8) 0.7921(15) 0.136(7) Uani 1 1 d . B .
H22A H 0.6373 0.1897 0.7683 0.164 Uiso 1 1 calc R . .
C23 C 0.5100(14) 0.1649(8) 0.8039(17) 0.132(6) Uani 1 1 d . . .
H23A H 0.5062 0.1221 0.7942 0.159 Uiso 1 1 calc R B .
C28 C 0.9045(7) 0.4992(6) 1.3736(9) 0.079(3) Uani 1 1 d . . .
H28A H 0.8408 0.4808 1.3771 0.119 Uiso 1 1 calc R . .
H28B H 0.9004 0.5435 1.3787 0.119 Uiso 1 1 calc R . .
H28C H 0.9647 0.4841 1.4313 0.119 Uiso 1 1 calc R . .
C29 C 1.0144(7) 0.5096(6) 1.2539(9) 0.079(3) Uani 1 1 d . . .
H29A H 1.0162 0.5546 1.2542 0.094 Uiso 1 1 calc R B .
H29B H 1.0808 0.4932 1.3027 0.094 Uiso 1 1 calc R . .
C30 C 0.8124(6) 0.4772(5) 0.9957(7) 0.060(3) Uani 1 1 d . . .
C32 C 0.6567(10) 0.5129(9) 1.1676(17) 0.157(9) Uani 1 1 d . . .
C33 C 0.5586(15) 0.4746(10) 1.1382(16) 0.178(6) Uani 1 1 d DU . .
H33A H 0.4980 0.4989 1.1408 0.214 Uiso 1 1 calc R . .
C34 C 0.5334(13) 0.4421(10) 1.0362(16) 0.177(6) Uani 1 1 d DU . .
H34A H 0.4759 0.4137 1.0271 0.265 Uiso 1 1 calc R . .
H34B H 0.5947 0.4196 1.0355 0.265 Uiso 1 1 calc R . .
H34C H 0.5131 0.4718 0.9794 0.265 Uiso 1 1 calc R . .
C36 C 1.1280(6) 0.5312(6) 1.1077(9) 0.080(4) Uani 1 1 d . B .
C37 C 1.1671(8) 0.5388(7) 1.0184(10) 0.096(4) Uani 1 1 d . . .
H37A H 1.1309 0.5110 0.9590 0.116 Uiso 1 1 calc R . .
C38 C 1.1512(17) 0.6052(9) 0.9875(18) 0.204(12) Uani 1 1 d . . .
H38A H 1.1756 0.6127 0.9296 0.306 Uiso 1 1 calc R . .
H38B H 1.1905 0.6306 1.0469 0.306 Uiso 1 1 calc R . .
H38C H 1.0770 0.6152 0.9659 0.306 Uiso 1 1 calc R . .
C39 C 1.2785(9) 0.5299(12) 1.0577(11) 0.194(12) Uani 1 1 d . . .
H39A H 1.2944 0.4881 1.0831 0.291 Uiso 1 1 calc R . .
H39B H 1.3108 0.5584 1.1148 0.291 Uiso 1 1 calc R . .
H39C H 1.3059 0.5371 1.0017 0.291 Uiso 1 1 calc R . .
C1' C 0.3936(7) 0.4679(5) 0.5097(9) 0.071(3) Uani 1 1 d . D .
C2' C 0.4189(6) 0.4693(5) 0.6261(8) 0.062(3) Uani 1 1 d . . .
C3' C 0.3498(7) 0.5208(5) 0.6399(7) 0.068(3) Uani 1 1 d . D .
H3'A H 0.2987 0.5028 0.6686 0.081 Uiso 1 1 calc R . .
C4' C 0.2916(7) 0.5442(5) 0.5350(8) 0.069(3) Uani 1 1 d . D .
C5' C 0.3727(7) 0.5775(5) 0.4960(8) 0.067(3) Uani 1 1 d . D .
H5'A H 0.4198 0.6019 0.5554 0.080 Uiso 1 1 calc R . .
C6' C 0.3266(9) 0.6210(5) 0.4033(9) 0.081(3) Uani 1 1 d . . .
H6'1 H 0.3814 0.6315 0.3747 0.098 Uiso 1 1 calc R C 1
H6'2 H 0.2702 0.5998 0.3480 0.098 Uiso 1 1 calc R C 1
C7' C 0.2845(8) 0.6780(5) 0.4312(8) 0.086(2) Uani 0.371(15) 1 d PDU D 1
O5' O 0.3080(19) 0.7031(13) 0.5184(14) 0.089(5) Uani 0.371(15) 1 d PDU D 1
O6' O 0.1890(16) 0.6905(11) 0.3610(19) 0.089(4) Uani 0.371(15) 1 d PDU D 1
C31' C 0.158(3) 0.7490(12) 0.384(3) 0.100(6) Uani 0.371(15) 1 d PDU D 1
H31G H 0.0899 0.7594 0.3322 0.150 Uiso 0.371(15) 1 calc PR D 1
H31H H 0.2094 0.7794 0.3818 0.150 Uiso 0.371(15) 1 calc PR D 1
H31I H 0.1530 0.7485 0.4534 0.150 Uiso 0.371(15) 1 calc PR D 1
C7B C 0.2845(8) 0.6780(5) 0.4312(8) 0.086(2) Uani 0.629(15) 1 d PDU D 2
O6B O 0.3467(11) 0.7022(7) 0.5219(9) 0.085(3) Uani 0.629(15) 1 d PDU D 2
O5B O 0.2103(11) 0.7075(7) 0.3723(13) 0.100(4) Uani 0.629(15) 1 d PDU D 2
C31B C 0.3135(15) 0.7567(7) 0.5551(17) 0.099(5) Uani 0.629(15) 1 d PDU D 2
H31J H 0.3650 0.7693 0.6218 0.148 Uiso 0.629(15) 1 calc PR D 2
H31K H 0.2463 0.7499 0.5634 0.148 Uiso 0.629(15) 1 calc PR D 2
H31L H 0.3061 0.7886 0.5032 0.148 Uiso 0.629(15) 1 calc PR D 2
C8' C 0.6006(6) 0.5061(4) 0.6373(7) 0.052(2) Uani 1 1 d . . .
C9' C 0.5579(7) 0.5287(6) 0.5356(10) 0.087(4) Uani 1 1 d . D .
C10' C 0.4386(6) 0.5252(5) 0.4741(8) 0.064(3) Uani 1 1 d . . .
C11' C 0.6031(7) 0.5891(5) 0.5086(9) 0.070(3) Uani 1 1 d . . .
H11C H 0.6284 0.5819 0.4504 0.084 Uiso 1 1 calc R D .
H11D H 0.5476 0.6203 0.4862 0.084 Uiso 1 1 calc R . .
C12' C 0.6928(8) 0.6121(4) 0.6037(9) 0.066(3) Uani 1 1 d . D .
H12C H 0.6649 0.6282 0.6559 0.079 Uiso 1 1 calc R . .
H12D H 0.7294 0.6456 0.5827 0.079 Uiso 1 1 calc R . .
C13' C 0.7696(6) 0.5601(4) 0.6517(7) 0.052(2) Uani 1 1 d . . .
C14' C 0.7161(6) 0.5108(5) 0.6905(8) 0.058(2) Uani 1 1 d . B .
C15' C 0.7743(6) 0.4693(5) 0.7569(8) 0.059(3) Uani 1 1 d . B .
C16' C 0.8917(7) 0.4788(7) 0.7993(9) 0.079(3) Uani 1 1 d . . .
C17' C 0.8545(6) 0.5833(5) 0.7495(8) 0.065(3) Uani 1 1 d . B .
H17B H 0.8223 0.5979 0.8002 0.079 Uiso 1 1 calc R . .
C18' C 0.8138(8) 0.5331(5) 0.5732(9) 0.070(3) Uani 1 1 d . D .
H18D H 0.8619 0.5000 0.6061 0.106 Uiso 1 1 calc R . .
H18E H 0.8511 0.5648 0.5501 0.106 Uiso 1 1 calc R . .
H18F H 0.7568 0.5173 0.5131 0.106 Uiso 1 1 calc R . .
C19' C 0.4284(8) 0.5177(6) 0.3640(8) 0.079(3) Uani 1 1 d . D .
H19D H 0.4570 0.5536 0.3412 0.118 Uiso 1 1 calc R . .
H19E H 0.3547 0.5132 0.3210 0.118 Uiso 1 1 calc R . .
H19F H 0.4666 0.4814 0.3567 0.118 Uiso 1 1 calc R . .
C20' C 0.9211(8) 0.6335(6) 0.7295(10) 0.079(3) Uani 1 1 d . . .
C21' C 0.9081(11) 0.6940(6) 0.7387(14) 0.116(6) Uani 1 1 d . D .
H21B H 0.8564 0.7117 0.7611 0.140 Uiso 1 1 calc R . .
C22' C 1.0116(9) 0.6272(7) 0.7020(12) 0.100(4) Uani 1 1 d . D .
H22B H 1.0428 0.5900 0.6935 0.121 Uiso 1 1 calc R . .
C23' C 1.0453(12) 0.6839(7) 0.6902(14) 0.117(6) Uani 1 1 d . . .
H23B H 1.1038 0.6927 0.6710 0.140 Uiso 1 1 calc R D .
C28' C 0.1901(7) 0.5767(7) 0.5222(10) 0.095(4) Uani 1 1 d . . .
H28D H 0.1476 0.5511 0.5499 0.143 Uiso 1 1 calc R . .
H28E H 0.1523 0.5845 0.4482 0.143 Uiso 1 1 calc R . .
H28F H 0.2051 0.6153 0.5601 0.143 Uiso 1 1 calc R . .
C29' C 0.2749(7) 0.4849(6) 0.4720(10) 0.091(4) Uani 1 1 d . . .
H29C H 0.2446 0.4919 0.3960 0.109 Uiso 1 1 calc R D .
H29D H 0.2329 0.4547 0.4935 0.109 Uiso 1 1 calc R . .
C30' C 0.5380(6) 0.4814(5) 0.6899(9) 0.066(3) Uani 1 1 d . . .
C32' C 0.3790(15) 0.5867(10) 0.7856(18) 0.147(3) Uani 0.327(15) 1 d PDU E 1
C33' C 0.426(4) 0.6476(15) 0.846(4) 0.146(4) Uani 0.327(15) 1 d PDU E 1
H33C H 0.5025 0.6389 0.8657 0.175 Uiso 0.327(15) 1 calc PR E 1
C34' C 0.417(4) 0.703(2) 0.779(4) 0.154(7) Uani 0.327(15) 1 d PDU E 1
H34D H 0.4534 0.7375 0.8222 0.231 Uiso 0.327(15) 1 calc PR E 1
H34E H 0.3436 0.7137 0.7441 0.231 Uiso 0.327(15) 1 calc PR E 1
H34F H 0.4486 0.6950 0.7260 0.231 Uiso 0.327(15) 1 calc PR E 1
C35' C 0.418(4) 0.656(2) 0.952(4) 0.146(6) Uani 0.327(15) 1 d PDU E 1
H35A H 0.4542 0.6931 0.9835 0.220 Uiso 0.327(15) 1 calc PR E 1
H35B H 0.4509 0.6209 0.9958 0.220 Uiso 0.327(15) 1 calc PR E 1
H35C H 0.3450 0.6581 0.9446 0.220 Uiso 0.327(15) 1 calc PR E 1
C32B C 0.3790(15) 0.5867(10) 0.7856(18) 0.147(3) Uani 0.673(15) 1 d PDU E 2
C33B C 0.4518(18) 0.6374(10) 0.856(2) 0.144(4) Uani 0.673(15) 1 d PDU E 2
H33B H 0.4945 0.6537 0.8162 0.172 Uiso 0.673(15) 1 calc PR E 2
C35B C 0.526(2) 0.6064(13) 0.951(2) 0.172(7) Uani 0.673(15) 1 d PDU E 2
H35D H 0.5740 0.6366 0.9954 0.258 Uiso 0.673(15) 1 calc PR E 2
H35E H 0.5665 0.5757 0.9293 0.258 Uiso 0.673(15) 1 calc PR E 2
H35F H 0.4874 0.5867 0.9897 0.258 Uiso 0.673(15) 1 calc PR E 2
C34B C 0.3829(19) 0.6886(12) 0.865(2) 0.152(6) Uani 0.673(15) 1 d PDU E 2
H34G H 0.4256 0.7209 0.9085 0.228 Uiso 0.673(15) 1 calc PR E 2
H34H H 0.3336 0.6735 0.8963 0.228 Uiso 0.673(15) 1 calc PR E 2
H34I H 0.3444 0.7048 0.7955 0.228 Uiso 0.673(15) 1 calc PR E 2
C36' C 0.3707(12) 0.3658(6) 0.4421(13) 0.111(5) Uani 1 1 d . D .
C37' C 0.4329(12) 0.3162(8) 0.4197(17) 0.135(7) Uani 1 1 d . . .
H37B H 0.5070 0.3301 0.4446 0.162 Uiso 1 1 calc R . .
C38' C 0.4267(14) 0.2616(7) 0.490(2) 0.187(11) Uani 1 1 d . . .
H38D H 0.4542 0.2741 0.5630 0.280 Uiso 1 1 calc R . .
H38E H 0.4680 0.2276 0.4791 0.280 Uiso 1 1 calc R . .
H38F H 0.3541 0.2488 0.4715 0.280 Uiso 1 1 calc R . .
C39' C 0.4029(17) 0.3019(15) 0.307(2) 0.253(17) Uani 1 1 d . . .
H39D H 0.4103 0.3385 0.2691 0.379 Uiso 1 1 calc R . .
H39E H 0.3305 0.2881 0.2794 0.379 Uiso 1 1 calc R . .
H39F H 0.4483 0.2698 0.2973 0.379 Uiso 1 1 calc R . .
O1 O 1.0467(5) 0.4916(4) 1.0836(6) 0.075(2) Uani 1 1 d . . .
O2 O 0.8942(5) 0.5734(3) 1.0617(6) 0.075(2) Uani 1 1 d . . .
H2 H 0.9306 0.5929 1.1147 0.112 Uiso 1 1 calc R . .
O3 O 0.6652(9) 0.5535(7) 1.2267(11) 0.159(5) Uani 1 1 d . . .
O4 O 0.7353(4) 0.4832(3) 1.1497(5) 0.0670(18) Uani 1 1 d . . .
O7 O 0.7363(4) 0.5144(3) 0.9342(5) 0.0645(18) Uani 1 1 d . . .
H7 H 0.6982 0.4948 0.8822 0.097 Uiso 1 1 calc R . .
O8 O 0.6756(6) 0.3793(4) 0.6092(7) 0.087(2) Uani 1 1 d . . .
O9 O 0.6207(5) 0.3261(4) 0.7135(6) 0.080(2) Uani 1 1 d . . .
O10 O 0.4423(11) 0.1999(8) 0.8323(14) 0.200(7) Uani 1 1 d . B .
O11 O 1.1602(7) 0.5550(7) 1.1853(8) 0.162(6) Uani 1 1 d . . .
O1' O 0.4289(5) 0.4149(4) 0.4777(6) 0.084(2) Uani 1 1 d . . .
O2' O 0.3960(6) 0.4130(4) 0.6640(7) 0.088(2) Uani 1 1 d . . .
H2' H 0.4314 0.3853 0.6507 0.132 Uiso 1 1 calc R . .
O3' O 0.3095(10) 0.5636(7) 0.8065(11) 0.164(3) Uani 1 1 d U . .
O4' O 0.4055(4) 0.5696(4) 0.7097(5) 0.0694(19) Uani 1 1 d . . .
O7' O 0.5636(4) 0.4715(4) 0.7867(6) 0.078(2) Uani 1 1 d . . .
O8' O 0.9498(5) 0.4365(4) 0.8368(6) 0.086(2) Uani 1 1 d . B .
O9' O 0.9268(5) 0.5340(4) 0.7961(6) 0.076(2) Uani 1 1 d . B .
O10' O 0.9809(9) 0.7267(5) 0.7105(11) 0.150(5) Uani 1 1 d . D .
O11' O 0.2802(7) 0.3606(4) 0.4274(9) 0.123(4) Uani 1 1 d . . .
S1 S 0.2420(8) 0.4238(5) 0.8591(9) 0.163(4) Uani 0.524(9) 1 d PDU F 1
O12 O 0.1563(15) 0.4496(11) 0.7615(17) 0.179(6) Uani 0.524(9) 1 d PDU F 1
C40 C 0.3358(17) 0.3897(13) 0.819(2) 0.138(7) Uani 0.524(9) 1 d PDU F 1
C41 C 0.182(2) 0.3580(11) 0.889(3) 0.172(10) Uani 0.524(9) 1 d PDU F 1
S1' S 0.1610(11) 0.3847(7) 0.7042(13) 0.210(5) Uani 0.476(9) 1 d PDU F 2
O12' O 0.1018(14) 0.4425(9) 0.6967(19) 0.140(6) Uani 0.476(9) 1 d PDU F 2
C40' C 0.2901(15) 0.3963(18) 0.794(2) 0.160(7) Uani 0.476(9) 1 d PDU F 2
C41' C 0.193(3) 0.3813(18) 0.5888(19) 0.185(10) Uani 0.476(9) 1 d PDU F 2
O1W O 0.0015(13) 0.1595(8) 0.773(2) 0.279(12) Uani 1 1 d . . .
S2 S 0.1049(8) 0.2501(5) 0.6054(10) 0.172(4) Uani 0.543(8) 1 d PDU G 1
O13 O 0.152(2) 0.1903(7) 0.589(2) 0.189(6) Uani 0.543(8) 1 d PDU G 1
C42 C 0.125(3) 0.2536(17) 0.7398(15) 0.195(8) Uani 0.543(8) 1 d PDU G 1
C43 C 0.196(2) 0.3068(10) 0.603(3) 0.166(8) Uani 0.543(8) 1 d PDU G 1
S2' S 0.2223(11) 0.2412(7) 0.6726(13) 0.197(4) Uani 0.457(8) 1 d PDU G 2
O13' O 0.216(3) 0.1744(8) 0.652(3) 0.195(7) Uani 0.457(8) 1 d PDU G 2
C42' C 0.117(3) 0.2609(19) 0.712(3) 0.191(7) Uani 0.457(8) 1 d PDU G 2
C43' C 0.179(3) 0.2778(16) 0.550(2) 0.175(7) Uani 0.457(8) 1 d PDU G 2
S3 S 0.2261(15) 0.1944(9) 0.0003(17) 0.238(5) Uani 0.562(15) 1 d PDU H 1
O14 O 0.254(2) 0.1592(12) 0.101(2) 0.211(7) Uani 0.562(15) 1 d PDU H 1
C44 C 0.1051(17) 0.2302(18) -0.017(4) 0.208(7) Uani 0.562(15) 1 d PDU H 1
C45 C 0.305(2) 0.2591(13) 0.021(3) 0.219(7) Uani 0.562(15) 1 d PDU H 1
S3' S 0.2141(16) 0.2232(10) 0.0557(17) 0.227(5) Uani 0.438(15) 1 d PDU H 2
O14' O 0.264(3) 0.1882(18) -0.011(4) 0.232(7) Uani 0.438(15) 1 d PDU H 2
C44' C 0.237(4) 0.3011(11) 0.036(5) 0.228(9) Uani 0.438(15) 1 d PDU H 2
C45' C 0.0786(16) 0.222(2) -0.018(4) 0.208(8) Uani 0.438(15) 1 d PDU H 2
C35 C 0.5768(16) 0.4193(11) 1.207(2) 0.204(7) Uani 1 1 d DU . .
H35G H 0.5165 0.3922 1.1809 0.306 Uiso 1 1 calc R . .
H35H H 0.5867 0.4318 1.2780 0.306 Uiso 1 1 calc R . .
H35I H 0.6391 0.3980 1.2057 0.306 Uiso 1 1 calc R . .


_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
C1 O1 1.408(11) . ?
C1 C29 1.520(15) . ?
C1 C10 1.534(14) . ?
C1 C2 1.543(12) . ?
C2 O2 1.412(12) . ?
C2 C3 1.528(13) . ?
C2 C30 1.528(14) . ?
C3 O4 1.462(11) . ?
C3 C4 1.555(13) . ?
C4 C28 1.470(13) . ?
C4 C5 1.487(14) . ?
C4 C29 1.588(12) . ?
C5 C6 1.560(16) . ?
C5 C10 1.574(14) . ?
C6 C7 1.457(16) . ?
C7 O5 1.205(9) . ?
C7 O6 1.366(9) . ?
O6 C31 1.431(10) . ?
O6A C31A 1.418(10) . ?
C8 C30 1.317(13) . ?
C8 C14 1.463(13) . ?
C8 C9 1.485(13) . ?
C9 C11 1.518(15) . ?
C9 C10 1.535(15) . ?
C10 C19 1.554(12) . ?
C11 C12 1.549(15) . ?
C12 C13 1.538(17) . ?
C13 C14 1.502(14) . ?
C13 C18 1.532(16) . ?
C13 C17 1.651(14) . ?
C14 C15 1.361(14) . ?
C15 C15' 1.476(14) . ?
C15 C16 1.480(15) . ?
C16 O8 1.204(13) . ?
C16 O9 1.346(12) . ?
C17 O9 1.455(14) . ?
C17 C20 1.459(17) . ?
C20 C22 1.34(2) . ?
C20 C21 1.37(3) . ?
C21 O10 1.38(2) . ?
C22 C23 1.354(19) . ?
C23 O10 1.36(2) . ?
C30 O7 1.361(11) . ?
C32 O3 1.185(19) . ?
C32 O4 1.356(14) . ?
C32 C33 1.52(2) . ?
C33 C34 1.501(10) . ?
C33 C35 1.503(10) . ?
C36 O11 1.129(14) . ?
C36 O1 1.362(12) . ?
C36 C37 1.511(15) . ?
C37 C39 1.445(15) . ?
C37 C38 1.52(2) . ?
C1' O1' 1.392(13) . ?
C1' C2' 1.511(16) . ?
C1' C10' 1.557(14) . ?
C1' C29' 1.572(13) . ?
C2' O2' 1.421(12) . ?
C2' C3' 1.531(14) . ?
C2' C30' 1.582(11) . ?
C3' O4' 1.462(12) . ?
C3' C4' 1.472(15) . ?
C4' C28' 1.520(14) . ?
C4' C29' 1.537(17) . ?
C4' C5' 1.578(15) . ?
C5' C6' 1.540(15) . ?
C5' C10' 1.557(15) . ?
C6' C7' 1.486(16) . ?
C7' O5' 1.254(10) . ?
C7' O6' 1.354(10) . ?
O6' C31' 1.424(10) . ?
O6B C31B 1.413(10) . ?
C8' C9' 1.402(15) . ?
C8' C30' 1.412(13) . ?
C8' C14' 1.499(11) . ?
C9' C10' 1.558(12) . ?
C9' C11' 1.566(15) . ?
C10' C19' 1.478(15) . ?
C11' C12' 1.532(14) . ?
C12' C13' 1.538(13) . ?
C13' C14' 1.508(13) . ?
C13' C17' 1.523(13) . ?
C13' C18' 1.533(13) . ?
C14' C15' 1.338(13) . ?
C15' C16' 1.524(12) . ?
C16' O8' 1.217(13) . ?
C16' O9' 1.311(14) . ?
C17' O9' 1.458(12) . ?
C17' C20' 1.521(14) . ?
C20' C21' 1.354(18) . ?
C20' C22' 1.428(15) . ?
C21' O10' 1.393(15) . ?
C22' C23' 1.358(19) . ?
C23' O10' 1.387(16) . ?
C30' O7' 1.268(12) . ?
C32' O3' 1.202(18) . ?
C32' O4' 1.28(2) . ?
C32' C33' 1.59(3) . ?
C33' C35' 1.510(10) . ?
C33' C34' 1.511(10) . ?
C33B C34B 1.503(10) . ?
C33B C35B 1.507(10) . ?
C36' O11' 1.194(16) . ?
C36' O1' 1.329(14) . ?
C36' C37' 1.48(2) . ?
C37' C39' 1.49(3) . ?
C37' C38' 1.56(3) . ?
S1 O12 1.546(10) . ?
S1 C40 1.737(10) . ?
S1 C41 1.780(10) . ?
S1' O12' 1.493(10) . ?
S1' C40' 1.784(10) . ?
S1' C41' 1.789(10) . ?
S2 O13 1.515(10) . ?
S2 C42 1.770(10) . ?
S2 C43 1.774(10) . ?
S2' O13' 1.492(10) . ?
S2' C42' 1.769(10) . ?
S2' C43' 1.775(10) . ?
S3 O14 1.509(10) . ?
S3 C45 1.752(10) . ?
S3 C44 1.778(10) . ?
S3' O14' 1.529(10) . ?
S3' C45' 1.776(10) . ?
S3' C44' 1.782(10) . ?

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
O1 C1 C29 122.0(8) . . ?
O1 C1 C10 111.1(8) . . ?
C29 C1 C10 104.1(9) . . ?
O1 C1 C2 108.5(8) . . ?
C29 C1 C2 100.7(8) . . ?
C10 C1 C2 109.6(7) . . ?
O2 C2 C3 110.2(8) . . ?
O2 C2 C30 110.5(8) . . ?
C3 C2 C30 114.1(7) . . ?
O2 C2 C1 109.4(7) . . ?
C3 C2 C1 101.1(8) . . ?
C30 C2 C1 111.2(8) . . ?
O4 C3 C2 111.2(7) . . ?
O4 C3 C4 109.6(8) . . ?
C2 C3 C4 107.2(7) . . ?
C28 C4 C5 119.0(10) . . ?
C28 C4 C3 113.3(8) . . ?
C5 C4 C3 107.6(8) . . ?
C28 C4 C29 116.8(9) . . ?
C5 C4 C29 102.1(8) . . ?
C3 C4 C29 94.9(8) . . ?
C4 C5 C6 111.6(9) . . ?
C4 C5 C10 106.5(8) . . ?
C6 C5 C10 114.7(7) . . ?
C7 C6 C5 115.5(9) . . ?
O5 C7 O6 124.9(13) . . ?
O5 C7 C6 119.9(13) . . ?
O6 C7 C6 114.8(11) . . ?
C7 O6 C31 113.6(13) . . ?
C30 C8 C14 123.8(8) . . ?
C30 C8 C9 120.3(9) . . ?
C14 C8 C9 115.9(8) . . ?
C8 C9 C11 114.0(8) . . ?
C8 C9 C10 117.2(9) . . ?
C11 C9 C10 113.2(10) . . ?
C1 C10 C9 113.3(9) . . ?
C1 C10 C19 109.5(8) . . ?
C9 C10 C19 103.4(8) . . ?
C1 C10 C5 100.8(8) . . ?
C9 C10 C5 115.7(8) . . ?
C19 C10 C5 114.4(8) . . ?
C9 C11 C12 112.9(9) . . ?
C13 C12 C11 108.3(10) . . ?
C14 C13 C18 114.8(9) . . ?
C14 C13 C12 108.5(9) . . ?
C18 C13 C12 110.9(10) . . ?
C14 C13 C17 101.2(9) . . ?
C18 C13 C17 113.4(9) . . ?
C12 C13 C17 107.5(9) . . ?
C15 C14 C8 124.7(9) . . ?
C15 C14 C13 117.4(9) . . ?
C8 C14 C13 117.5(9) . . ?
C14 C15 C15' 126.1(9) . . ?
C14 C15 C16 118.1(10) . . ?
C15' C15 C16 115.4(10) . . ?
O8 C16 O9 117.3(10) . . ?
O8 C16 C15 123.5(11) . . ?
O9 C16 C15 119.2(11) . . ?
O9 C17 C20 106.6(11) . . ?
O9 C17 C13 103.5(9) . . ?
C20 C17 C13 114.6(12) . . ?
C22 C20 C21 106.0(14) . . ?
C22 C20 C17 135.7(16) . . ?
C21 C20 C17 118.0(17) . . ?
C20 C21 O10 109(2) . . ?
C20 C22 C23 110.7(16) . . ?
C22 C23 O10 107.6(15) . . ?
C1 C29 C4 94.7(7) . . ?
C8 C30 O7 126.6(9) . . ?
C8 C30 C2 125.3(8) . . ?
O7 C30 C2 108.1(8) . . ?
O3 C32 O4 126.5(14) . . ?
O3 C32 C33 117.6(15) . . ?
O4 C32 C33 111.9(15) . . ?
C34 C33 C35 97.6(19) . . ?
C34 C33 C32 113.8(17) . . ?
C35 C33 C32 110.2(17) . . ?
O11 C36 O1 122.7(10) . . ?
O11 C36 C37 125.6(11) . . ?
O1 C36 C37 111.7(10) . . ?
C39 C37 C36 108.3(10) . . ?
C39 C37 C38 105.4(15) . . ?
C36 C37 C38 106.1(14) . . ?
O1' C1' C2' 112.1(9) . . ?
O1' C1' C10' 110.8(9) . . ?
C2' C1' C10' 110.3(8) . . ?
O1' C1' C29' 122.2(9) . . ?
C2' C1' C29' 99.8(9) . . ?
C10' C1' C29' 100.6(8) . . ?
O2' C2' C1' 111.8(8) . . ?
O2' C2' C3' 111.7(9) . . ?
C1' C2' C3' 103.0(8) . . ?
O2' C2' C30' 105.2(8) . . ?
C1' C2' C30' 113.4(8) . . ?
C3' C2' C30' 111.9(8) . . ?
O4' C3' C4' 111.3(9) . . ?
O4' C3' C2' 114.8(7) . . ?
C4' C3' C2' 106.5(9) . . ?
C3' C4' C28' 116.0(9) . . ?
C3' C4' C29' 100.2(9) . . ?
C28' C4' C29' 112.6(8) . . ?
C3' C4' C5' 106.8(8) . . ?
C28' C4' C5' 118.1(10) . . ?
C29' C4' C5' 100.7(9) . . ?
C6' C5' C10' 113.4(10) . . ?
C6' C5' C4' 115.9(8) . . ?
C10' C5' C4' 104.5(8) . . ?
C7' C6' C5' 113.2(11) . . ?
O5' C7' O6' 116.7(14) . . ?
O5' C7' C6' 128.6(15) . . ?
O6' C7' C6' 110.9(13) . . ?
C7' O6' C31' 109(2) . . ?
C9' C8' C30' 122.0(8) . . ?
C9' C8' C14' 117.4(8) . . ?
C30' C8' C14' 120.6(8) . . ?
C8' C9' C10' 120.9(9) . . ?
C8' C9' C11' 118.4(9) . . ?
C10' C9' C11' 110.0(8) . . ?
C19' C10' C1' 109.1(9) . . ?
C19' C10' C5' 115.3(8) . . ?
C1' C10' C5' 102.4(8) . . ?
C19' C10' C9' 105.3(9) . . ?
C1' C10' C9' 109.1(8) . . ?
C5' C10' C9' 115.4(9) . . ?
C12' C11' C9' 110.2(9) . . ?
C11' C12' C13' 110.2(8) . . ?
C14' C13' C17' 104.2(8) . . ?
C14' C13' C18' 109.4(8) . . ?
C17' C13' C18' 112.4(7) . . ?
C14' C13' C12' 109.9(7) . . ?
C17' C13' C12' 109.1(8) . . ?
C18' C13' C12' 111.6(8) . . ?
C15' C14' C8' 124.1(8) . . ?
C15' C14' C13' 118.9(8) . . ?
C8' C14' C13' 116.2(8) . . ?
C14' C15' C15 127.0(8) . . ?
C14' C15' C16' 117.6(9) . . ?
C15 C15' C16' 114.9(9) . . ?
O8' C16' O9' 121.9(9) . . ?
O8' C16' C15' 120.3(12) . . ?
O9' C16' C15' 117.8(10) . . ?
O9' C17' C20' 105.0(7) . . ?
O9' C17' C13' 109.3(8) . . ?
C20' C17' C13' 113.9(9) . . ?
C21' C20' C22' 106.0(11) . . ?
C21' C20' C17' 126.1(11) . . ?
C22' C20' C17' 127.8(12) . . ?
C20' C21' O10' 110.5(12) . . ?
C23' C22' C20' 107.9(13) . . ?
C22' C23' O10' 109.4(12) . . ?
C4' C29' C1' 94.9(8) . . ?
O7' C30' C8' 127.4(8) . . ?
O7' C30' C2' 113.7(9) . . ?
C8' C30' C2' 118.6(9) . . ?
O3' C32' O4' 123.3(19) . . ?
O3' C32' C33' 117(3) . . ?
O4' C32' C33' 119(2) . . ?
C35' C33' C34' 118(3) . . ?
C35' C33' C32' 116(4) . . ?
C34' C33' C32' 116(4) . . ?
C34B C33B C35B 122(2) . . ?
O11' C36' O1' 126.7(15) . . ?
O11' C36' C37' 122.4(12) . . ?
O1' C36' C37' 111.0(13) . . ?
C36' C37' C39' 114(2) . . ?
C36' C37' C38' 106.1(16) . . ?
C39' C37' C38' 115.2(18) . . ?
C36 O1 C1 123.9(8) . . ?
C32 O4 C3 116.5(10) . . ?
C16 O9 C17 118.3(9) . . ?
C23 O10 C21 106.4(16) . . ?
C36' O1' C1' 124.3(10) . . ?
C32' O4' C3' 121.2(11) . . ?
C16' O9' C17' 120.0(7) . . ?
C23' O10' C21' 106.0(11) . . ?
O12 S1 C40 108.0(9) . . ?
O12 S1 C41 103.1(8) . . ?
C40 S1 C41 99.9(7) . . ?
O12' S1' C40' 108.1(9) . . ?
O12' S1' C41' 105.8(8) . . ?
C40' S1' C41' 97.0(7) . . ?
O13 S2 C42 106.0(8) . . ?
O13 S2 C43 105.6(8) . . ?
C42 S2 C43 98.1(7) . . ?
O13' S2' C42' 107.5(9) . . ?
O13' S2' C43' 106.8(9) . . ?
C42' S2' C43' 98.2(7) . . ?
O14 S3 C45 108.8(9) . . ?
O14 S3 C44 105.7(9) . . ?
C45 S3 C44 99.2(7) . . ?
O14' S3' C45' 104.7(9) . . ?
O14' S3' C44' 104.5(9) . . ?
C45' S3' C44' 97.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        67.44
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_exp_9773
_database_code_depnum_ccdc_archive 'CCDC 1818987'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;
_audit_creation_date             2016-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(C2 H3 N), C70 H84 O22'
_chemical_formula_sum            'C78 H96 N4 O22'
_chemical_formula_weight         1441.59
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, -z+1/2'
4 'x, -y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, -z'

_cell_length_a                   10.70154(11)
_cell_length_b                   27.4281(3)
_cell_length_c                   26.4591(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7766.36(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29640
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.9270
_cell_measurement_theta_min      3.3090
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55598
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_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  -35.00   67.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  -38.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   -2.00   97.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -126.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   66.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega   72.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega   72.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega   72.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 11 omega   16.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega    9.00  133.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -111.5487 124

#__ type_ start__ end____ width___ exp.time_
 13 omega   15.00  127.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 14 omega   16.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   16.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   12.00  143.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -18.0000  147.8772 131

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 18 omega   66.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 19 omega   16.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   60.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega   10.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
 22 omega   19.00  123.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -59.0000  -99.0005 104

#__ type_ start__ end____ width___ exp.time_
 23 omega   19.00  124.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 24 omega   11.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000 -120.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0181537000
_diffrn_orient_matrix_UB_12      -0.0471859000
_diffrn_orient_matrix_UB_13      0.0306705000
_diffrn_orient_matrix_UB_21      -0.0798900000
_diffrn_orient_matrix_UB_22      0.0213648000
_diffrn_orient_matrix_UB_23      0.0430756000
_diffrn_orient_matrix_UB_31      -0.1184678000
_diffrn_orient_matrix_UB_32      -0.0216673000
_diffrn_orient_matrix_UB_33      -0.0243438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6673
_reflns_number_total             6934
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1147P)²+9.1748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2040
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: N2(0.5) C42(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C42'(0.5)
 C43'(0.5) H43D(0.5) H43E(0.5) H43F(0.5)
 Fixed U12: N2'(0)
 Fixed U23: N2'(0)
 Fixed Uiso: H41A(0.377) H41B(0.377) H41C(0.377) H43A(0.305) H43B(0.305)
 H43C(0.305) H43D(0.353) H43E(0.353) H43F(0.353) H3(0.054) H5(0.057) H6A(0.075)
 H6B(0.075) H9(0.071) H11A(0.141) H11B(0.141) H12A(0.137) H12B(0.137)
 H17(0.067) H18A(0.122) H18B(0.122) H18C(0.122) H19A(0.088) H19B(0.088)
 H19C(0.088) H21(0.101) H22(0.129) H23(0.139) H28A(0.099) H28B(0.099)
 H28C(0.099) H29A(0.063) H29B(0.063) H31A(0.235) H31B(0.235) H31C(0.235)
 H33(0.082) H34A(0.169) H34B(0.169) H34C(0.169) H35A(0.183) H35B(0.183)
 H35C(0.183) H37(0.131) H38A(0.293) H38B(0.293) H38C(0.293) H39A(0.277)
 H39B(0.277) H39C(0.277) H2(0.087)
 Fixed X: H41A(0.329) H41B(0.4775) H41C(0.418) H43A(0.6831) H43B(0.6435)
 H43C(0.7876) N2'(0.5) H43D(0.6888) H43E(0.7197) H43F(0.7699) H3(-0.0816)
 H5(0.188) H6A(0.2226) H6B(0.0757) H9(0.3088) H11A(0.4429) H11B(0.3759)
 H12A(0.5238) H12B(0.5746) H17(0.3859) H18A(0.6156) H18B(0.6871) H18C(0.631)
 H19A(0.2589) H19B(0.1107) H19C(0.1964) H21(0.7075) H22(0.4844) H23(0.6658)
 H28A(-0.0834) H28B(-0.0463) H28C(-0.1668) H29A(-0.1341) H29B(-0.0566)
 H31A(0.1334) H31B(0.2555) H31C(0.1243) H33(0.2025) H34A(0.1837) H34B(0.0459)
 H34C(0.1641) H35A(0.0663) H35B(-0.0093) H35C(0.1323) H37(0.0988) H38A(-0.1054)
 H38B(-0.0737) H38C(-0.1684) H39A(0.0603) H39B(0.1007) H39C(-0.0433) H2(-0.0234)
 Fixed Y: H41A(0.1103) H41B(0.107) H41C(0.1385) H43A(0.0656) H43B(0.1215)
 H43C(0.1073) H43D(0.0711) H43E(0.0778) H43F(0.0309) H3(0.0834) H5(0.1435)
 H6A(0.2341) H6B(0.2352) H9(0.1581) H11A(0.192) H11B(0.1879) H12A(0.154)
 H12B(0.1476) H17(0.0875) H18A(0.0323) H18B(0.0805) H18C(0.0772) H19A(0.2452)
 H19B(0.2493) H19C(0.2331) H21(0.0373) H22(0.1446) H23(0.1439) H28A(0.1911)
 H28B(0.1372) H28C(0.1456) H29A(0.1606) H29B(0.2101) H31A(0.2596) H31B(0.2288)
 H31C(0.2017) H33(0.004) H34A(0.0303) H34B(0.0499) H34C(0.0744) H35A(-0.063)
 H35B(-0.0376) H35C(-0.0545) H37(0.1708) H38A(0.1345) H38B(0.172) H38C(0.1874)
 H39A(0.242) H39B(0.2555) H39C(0.2577) H2(0.0567)
 Fixed Z: H41A(0.3308) H41B(0.3367) H41C(0.2919) H43A(0.4035) H43B(0.3972)
 H43C(0.4038) N2'(0.25) H43D(0.3026) H43E(0.2438) H43F(0.2735) H3(0.5559)
 H5(0.5894) H6A(0.5951) H6B(0.606) H9(0.4678) H11A(0.5045) H11B(0.5577)
 H12A(0.58) H12B(0.5239) H17(0.6162) H18A(0.5347) H18B(0.5526) H18C(0.4966)
 H19A(0.5186) H19B(0.5117) H19C(0.4651) H21(0.6355) H22(0.6825) H23(0.7364)
 H28A(0.6295) H28B(0.6471) H28C(0.6124) H29A(0.5134) H29B(0.5257) H31A(0.7656)
 H31B(0.7512) H31C(0.7585) H33(0.6339) H34A(0.7181) H34B(0.7064) H34C(0.6794)
 H35A(0.6376) H35B(0.6827) H35C(0.6912) H37(0.349) H38A(0.3318) H38B(0.2873)
 H38C(0.3313) H39A(0.305) H39B(0.3616) H39C(0.3455) H2(0.4525)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.3938(13) 0.2047(4) 0.3834(5) 0.221(5) Uani 1 1 d DU . .
C40 C 0.4061(13) 0.1717(5) 0.3603(5) 0.204(5) Uani 1 1 d DU . .
C41 C 0.4078(19) 0.1282(6) 0.3271(6) 0.251(7) Uani 1 1 d DU . .
H41A H 0.3290 0.1103 0.3308 0.377 Uiso 1 1 calc R . .
H41B H 0.4775 0.1070 0.3367 0.377 Uiso 1 1 calc R . .
H41C H 0.4180 0.1385 0.2919 0.377 Uiso 1 1 calc R . .
N2 N 0.731(4) 0.0864(11) 0.2929(10) 0.258(8) Uani 0.50 1 d PDU A 1
C42 C 0.720(4) 0.0927(9) 0.3337(10) 0.231(9) Uani 0.50 1 d PDU A 1
C43 C 0.708(3) 0.0972(11) 0.3892(10) 0.203(8) Uani 0.50 1 d PDU A 1
H43A H 0.6831 0.0656 0.4035 0.305 Uiso 0.50 1 calc PR A 1
H43B H 0.6435 0.1215 0.3972 0.305 Uiso 0.50 1 calc PR A 1
H43C H 0.7876 0.1073 0.4038 0.305 Uiso 0.50 1 calc PR A 1
N2' N 0.5000 0.0058(8) 0.2500 0.256(8) Uani 1 2 d SDU . 2
C42' C 0.585(2) 0.0275(10) 0.2572(11) 0.245(8) Uani 0.50 1 d PDU . 2
C43' C 0.701(2) 0.0541(12) 0.2704(13) 0.236(9) Uani 0.50 1 d PDU B 2
H43D H 0.6888 0.0711 0.3026 0.353 Uiso 0.50 1 calc PR B 2
H43E H 0.7197 0.0778 0.2438 0.353 Uiso 0.50 1 calc PR B 2
H43F H 0.7699 0.0309 0.2735 0.353 Uiso 0.50 1 calc PR B 2
C1 C 0.0558(3) 0.15600(12) 0.49102(13) 0.0466(7) Uani 1 1 d . . .
C2 C 0.0468(3) 0.09978(12) 0.49878(13) 0.0439(7) Uani 1 1 d . . .
C3 C 0.0047(3) 0.09730(13) 0.55479(13) 0.0452(7) Uani 1 1 d . . .
H3 H -0.0816 0.0834 0.5559 0.054 Uiso 1 1 calc R . .
C4 C -0.0016(3) 0.15083(13) 0.57253(14) 0.0479(8) Uani 1 1 d . . .
C5 C 0.1345(3) 0.17017(13) 0.57527(14) 0.0475(8) Uani 1 1 d . . .
H5 H 0.1880 0.1435 0.5894 0.057 Uiso 1 1 calc R . .
C6 C 0.1517(5) 0.21473(15) 0.60831(16) 0.0626(10) Uani 1 1 d . . .
H6A H 0.2226 0.2341 0.5951 0.075 Uiso 1 1 calc R . .
H6B H 0.0757 0.2352 0.6060 0.075 Uiso 1 1 calc R . .
C7 C 0.1758(5) 0.20283(18) 0.66290(17) 0.0679(11) Uani 1 1 d . . .
C8 C 0.2860(3) 0.09524(12) 0.50656(12) 0.0426(7) Uani 1 1 d . . .
C9 C 0.2956(3) 0.15075(13) 0.50438(17) 0.0596(10) Uani 1 1 d DU . .
H9 H 0.3088 0.1581 0.4678 0.071 Uiso 1 1 calc R . .
C10 C 0.1711(3) 0.17714(12) 0.51778(15) 0.0482(8) Uani 1 1 d . . .
C11 C 0.4053(5) 0.16851(19) 0.5285(3) 0.118(2) Uani 1 1 d DU . .
H11A H 0.4429 0.1920 0.5045 0.141 Uiso 1 1 calc R . .
H11B H 0.3759 0.1879 0.5577 0.141 Uiso 1 1 calc R . .
C12 C 0.5021(8) 0.14100(13) 0.5462(3) 0.114(2) Uani 1 1 d DU . .
H12A H 0.5238 0.1540 0.5800 0.137 Uiso 1 1 calc R . .
H12B H 0.5746 0.1476 0.5239 0.137 Uiso 1 1 calc R . .
C13 C 0.4933(4) 0.08948(12) 0.55113(17) 0.0593(10) Uani 1 1 d DU . .
C14 C 0.3832(3) 0.06770(12) 0.52208(13) 0.0427(7) Uani 1 1 d . . .
C15 C 0.3864(3) 0.01392(11) 0.52103(13) 0.0402(7) Uani 1 1 d . . .
C16 C 0.4157(3) -0.00952(13) 0.57111(14) 0.0492(8) Uani 1 1 d . . .
C17 C 0.4668(4) 0.07246(15) 0.60551(15) 0.0559(9) Uani 1 1 d . . .
H17 H 0.3859 0.0875 0.6162 0.067 Uiso 1 1 calc R . .
C18 C 0.6182(4) 0.0679(2) 0.53201(19) 0.0812(15) Uani 1 1 d . . .
H18A H 0.6156 0.0323 0.5347 0.122 Uiso 1 1 calc R . .
H18B H 0.6871 0.0805 0.5526 0.122 Uiso 1 1 calc R . .
H18C H 0.6310 0.0772 0.4966 0.122 Uiso 1 1 calc R . .
C19 C 0.1856(4) 0.23113(14) 0.50186(17) 0.0588(9) Uani 1 1 d . . .
H19A H 0.2589 0.2452 0.5186 0.088 Uiso 1 1 calc R . .
H19B H 0.1107 0.2493 0.5117 0.088 Uiso 1 1 calc R . .
H19C H 0.1964 0.2331 0.4651 0.088 Uiso 1 1 calc R . .
C20 C 0.5626(5) 0.08534(17) 0.64487(16) 0.0678(11) Uani 1 1 d U . .
C21 C 0.6745(5) 0.0637(2) 0.6545(2) 0.0842(15) Uani 1 1 d U . .
H21 H 0.7075 0.0373 0.6355 0.101 Uiso 1 1 calc R . .
C22 C 0.5522(8) 0.1224(3) 0.6800(2) 0.107(2) Uani 1 1 d U . .
H22 H 0.4844 0.1446 0.6825 0.129 Uiso 1 1 calc R . .
C23 C 0.6508(9) 0.1221(3) 0.7091(2) 0.116(3) Uani 1 1 d U . .
H23 H 0.6658 0.1439 0.7364 0.139 Uiso 1 1 calc R . .
C28 C -0.0816(5) 0.15669(17) 0.61952(17) 0.0662(11) Uani 1 1 d . . .
H28A H -0.0834 0.1911 0.6295 0.099 Uiso 1 1 calc R . .
H28B H -0.0463 0.1372 0.6471 0.099 Uiso 1 1 calc R . .
H28C H -0.1668 0.1456 0.6124 0.099 Uiso 1 1 calc R . .
C29 C -0.0523(3) 0.17414(14) 0.52384(15) 0.0521(8) Uani 1 1 d . . .
H29A H -0.1341 0.1606 0.5134 0.063 Uiso 1 1 calc R . .
H29B H -0.0566 0.2101 0.5257 0.063 Uiso 1 1 calc R . .
C30 C 0.1697(3) 0.07356(12) 0.48665(12) 0.0438(7) Uani 1 1 d . . .
C31 C 0.1649(11) 0.2315(4) 0.7464(3) 0.157(4) Uani 1 1 d . . .
H31A H 0.1334 0.2596 0.7656 0.235 Uiso 1 1 calc R . .
H31B H 0.2555 0.2288 0.7512 0.235 Uiso 1 1 calc R . .
H31C H 0.1243 0.2017 0.7585 0.235 Uiso 1 1 calc R . .
C32 C 0.0325(4) 0.02878(14) 0.60959(15) 0.0519(8) Uani 1 1 d . . .
C33 C 0.1178(5) 0.00819(16) 0.64925(16) 0.0683(11) Uani 1 1 d . . .
H33 H 0.2025 0.0040 0.6339 0.082 Uiso 1 1 calc R . .
C34 C 0.1288(9) 0.0438(3) 0.6920(2) 0.112(2) Uani 1 1 d . . .
H34A H 0.1837 0.0303 0.7181 0.169 Uiso 1 1 calc R . .
H34B H 0.0459 0.0499 0.7064 0.169 Uiso 1 1 calc R . .
H34C H 0.1641 0.0744 0.6794 0.169 Uiso 1 1 calc R . .
C35 C 0.0729(10) -0.0410(2) 0.6667(3) 0.122(3) Uani 1 1 d . . .
H35A H 0.0663 -0.0630 0.6376 0.183 Uiso 1 1 calc R . .
H35B H -0.0093 -0.0376 0.6827 0.183 Uiso 1 1 calc R . .
H35C H 0.1323 -0.0545 0.6912 0.183 Uiso 1 1 calc R . .
C36 C -0.0164(6) 0.1870(2) 0.41005(19) 0.0846(14) Uani 1 1 d U . .
C37 C 0.0207(8) 0.1898(3) 0.3554(2) 0.1092(19) Uani 1 1 d U . .
H37 H 0.0988 0.1708 0.3490 0.131 Uiso 1 1 calc R . .
C38 C -0.0925(14) 0.1689(5) 0.3234(4) 0.195(4) Uani 1 1 d U . .
H38A H -0.1054 0.1345 0.3318 0.293 Uiso 1 1 calc R . .
H38B H -0.0737 0.1720 0.2873 0.293 Uiso 1 1 calc R . .
H38C H -0.1684 0.1874 0.3313 0.293 Uiso 1 1 calc R . .
C39 C 0.0358(14) 0.2403(4) 0.3407(4) 0.185(4) Uani 1 1 d U . .
H39A H 0.0603 0.2420 0.3050 0.277 Uiso 1 1 calc R . .
H39B H 0.1007 0.2555 0.3616 0.277 Uiso 1 1 calc R . .
H39C H -0.0433 0.2577 0.3455 0.277 Uiso 1 1 calc R . .
O1 O 0.0651(3) 0.16438(12) 0.43735(11) 0.0683(8) Uani 1 1 d U . .
O2 O -0.0490(2) 0.08152(10) 0.46788(11) 0.0577(7) Uani 1 1 d . . .
H2 H -0.0234 0.0567 0.4525 0.087 Uiso 1 1 calc R . .
O3 O -0.0675(3) 0.01300(11) 0.59754(15) 0.0748(9) Uani 1 1 d . . .
O4 O 0.0835(2) 0.06844(9) 0.58732(10) 0.0491(6) Uani 1 1 d . . .
O5 O 0.2291(5) 0.16751(16) 0.67791(14) 0.0978(12) Uani 1 1 d . . .
O6 O 0.1377(5) 0.23827(17) 0.69310(15) 0.1042(14) Uani 1 1 d . . .
O7 O 0.1638(2) 0.03728(10) 0.46072(11) 0.0591(7) Uani 1 1 d . . .
O8 O 0.4156(4) -0.05191(11) 0.57993(12) 0.0764(9) Uani 1 1 d . . .
O9 O 0.4525(3) 0.01994(11) 0.60921(10) 0.0648(8) Uani 1 1 d . . .
O10 O 0.7319(5) 0.0840(3) 0.69360(19) 0.1264(19) Uani 1 1 d U . .
O11 O -0.1081(6) 0.2045(2) 0.42607(18) 0.142(2) Uani 1 1 d U . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C40 1.1013(11) . ?
C40 C41 1.4812(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N2 C42 1.1007(12) . ?
C42 C43 1.4805(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N2' C42' 1.1008(11) . ?
N2' C42' 1.1008(11) 3_655 ?
C42' C42' 1.85(4) 3_655 ?
C42' C43' 1.4805(11) . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C1 C2 1.559(5) . ?
C1 C10 1.537(5) . ?
C1 C29 1.529(5) . ?
C1 O1 1.442(4) . ?
C2 C3 1.551(5) . ?
C2 C30 1.533(5) . ?
C2 O2 1.404(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.543(5) . ?
C3 O4 1.442(4) . ?
C4 C5 1.552(5) . ?
C4 C28 1.518(5) . ?
C4 C29 1.537(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.514(5) . ?
C5 C10 1.582(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.503(6) . ?
C7 O5 1.192(6) . ?
C7 O6 1.323(6) . ?
C8 C9 1.527(5) . ?
C8 C14 1.349(5) . ?
C8 C30 1.477(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.557(5) . ?
C9 C11 1.4219(12) . ?
C10 C19 1.547(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.364(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.4223(11) . ?
C13 C14 1.528(5) . ?
C13 C17 1.539(6) . ?
C13 C18 1.547(7) . ?
C14 C15 1.476(5) . ?
C15 C15 1.350(7) 4_556 ?
C15 C16 1.506(5) . ?
C16 O8 1.186(5) . ?
C16 O9 1.350(5) . ?
C17 H17 1.0000 . ?
C17 C20 1.503(5) . ?
C17 O9 1.452(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.361(8) . ?
C20 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C21 O10 1.326(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.307(11) . ?
C23 H23 0.9500 . ?
C23 O10 1.419(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O7 1.210(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 O6 1.453(9) . ?
C32 C33 1.501(6) . ?
C32 O3 1.198(5) . ?
C32 O4 1.352(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.499(8) . ?
C33 C35 1.505(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.500(8) . ?
C36 O1 1.291(6) . ?
C36 O11 1.173(7) . ?
C37 H37 1.0000 . ?
C37 C38 1.585(15) . ?
C37 C39 1.449(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O2 H2 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
N1 C40 C41 173.4(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C43 176(2) . . ?
C42' N2' C42' 115(4) 3_655 . ?
N2' C42' C42' 32.7(19) . 3_655 ?
N2' C42' C43' 175(2) . . ?
C43' C42' C42' 150.2(19) . 3_655 ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C10 C1 C2 111.2(3) . . ?
C29 C1 C2 101.6(3) . . ?
C29 C1 C10 102.9(3) . . ?
O1 C1 C2 107.0(3) . . ?
O1 C1 C10 109.8(3) . . ?
O1 C1 C29 124.0(3) . . ?
C3 C2 C1 100.8(3) . . ?
C30 C2 C1 112.6(3) . . ?
C30 C2 C3 115.4(3) . . ?
O2 C2 C1 108.7(3) . . ?
O2 C2 C3 109.2(3) . . ?
O2 C2 C30 109.7(3) . . ?
C2 C3 H3 108.3 . . ?
C4 C3 C2 105.2(3) . . ?
C4 C3 H3 108.3 . . ?
O4 C3 C2 115.1(3) . . ?
O4 C3 H3 108.3 . . ?
O4 C3 C4 111.5(3) . . ?
C3 C4 C5 107.4(3) . . ?
C28 C4 C3 112.0(3) . . ?
C28 C4 C5 117.1(3) . . ?
C28 C4 C29 116.3(3) . . ?
C29 C4 C3 99.0(3) . . ?
C29 C4 C5 103.2(3) . . ?
C4 C5 H5 107.8 . . ?
C4 C5 C10 103.2(3) . . ?
C6 C5 C4 114.6(3) . . ?
C6 C5 H5 107.8 . . ?
C6 C5 C10 115.3(3) . . ?
C10 C5 H5 107.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.6(4) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
O5 C7 C6 125.4(4) . . ?
O5 C7 O6 122.9(5) . . ?
O6 C7 C6 111.6(4) . . ?
C14 C8 C9 121.2(3) . . ?
C14 C8 C30 122.2(3) . . ?
C30 C8 C9 116.4(3) . . ?
C8 C9 H9 104.4 . . ?
C8 C9 C10 113.4(3) . . ?
C10 C9 H9 104.4 . . ?
C11 C9 C8 112.3(3) . . ?
C11 C9 H9 104.4 . . ?
C11 C9 C10 116.4(4) . . ?
C1 C10 C5 101.4(3) . . ?
C1 C10 C9 114.0(3) . . ?
C1 C10 C19 108.4(3) . . ?
C9 C10 C5 112.0(3) . . ?
C19 C10 C5 113.7(3) . . ?
C19 C10 C9 107.3(3) . . ?
C9 C11 H11A 105.8 . . ?
C9 C11 H11B 105.8 . . ?
H11A C11 H11B 106.2 . . ?
C12 C11 C9 126.2(4) . . ?
C12 C11 H11A 105.8 . . ?
C12 C11 H11B 105.8 . . ?
C11 C12 H12A 106.8 . . ?
C11 C12 H12B 106.8 . . ?
C11 C12 C13 122.0(5) . . ?
H12A C12 H12B 106.7 . . ?
C13 C12 H12A 106.8 . . ?
C13 C12 H12B 106.8 . . ?
C12 C13 C14 113.1(4) . . ?
C12 C13 C17 113.6(5) . . ?
C12 C13 C18 107.0(5) . . ?
C14 C13 C17 102.1(3) . . ?
C14 C13 C18 110.6(3) . . ?
C17 C13 C18 110.4(3) . . ?
C8 C14 C13 121.9(3) . . ?
C8 C14 C15 124.9(3) . . ?
C15 C14 C13 112.5(3) . . ?
C14 C15 C16 114.5(3) . . ?
C15 C15 C14 125.5(4) 4_556 . ?
C15 C15 C16 119.0(4) 4_556 . ?
O8 C16 C15 126.2(3) . . ?
O8 C16 O9 116.1(3) . . ?
O9 C16 C15 117.5(3) . . ?
C13 C17 H17 107.3 . . ?
C20 C17 C13 116.8(3) . . ?
C20 C17 H17 107.3 . . ?
O9 C17 C13 112.6(3) . . ?
O9 C17 H17 107.3 . . ?
O9 C17 C20 105.0(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 128.8(5) . . ?
C21 C20 C22 105.4(5) . . ?
C22 C20 C17 125.7(6) . . ?
C20 C21 H21 124.1 . . ?
O10 C21 C20 111.7(6) . . ?
O10 C21 H21 124.1 . . ?
C20 C22 H22 125.5 . . ?
C23 C22 C20 109.1(8) . . ?
C23 C22 H22 125.5 . . ?
C22 C23 H23 125.4 . . ?
C22 C23 O10 109.1(6) . . ?
O10 C23 H23 125.4 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 C4 94.2(3) . . ?
C1 C29 H29A 112.9 . . ?
C1 C29 H29B 112.9 . . ?
C4 C29 H29A 112.9 . . ?
C4 C29 H29B 112.9 . . ?
H29A C29 H29B 110.3 . . ?
C8 C30 C2 117.4(3) . . ?
O7 C30 C2 117.3(3) . . ?
O7 C30 C8 125.3(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
O3 C32 C33 126.4(4) . . ?
O3 C32 O4 122.4(4) . . ?
O4 C32 C33 111.2(3) . . ?
C32 C33 H33 108.1 . . ?
C32 C33 C35 111.0(5) . . ?
C34 C33 C32 109.3(4) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 112.2(5) . . ?
C35 C33 H33 108.1 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C37 112.6(5) . . ?
O11 C36 C37 123.3(5) . . ?
O11 C36 O1 124.1(5) . . ?
C36 C37 H37 111.0 . . ?
C36 C37 C38 107.2(8) . . ?
C38 C37 H37 111.0 . . ?
C39 C37 C36 109.7(7) . . ?
C39 C37 H37 111.0 . . ?
C39 C37 C38 106.6(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 O1 C1 125.5(4) . . ?
C2 O2 H2 109.5 . . ?
C32 O4 C3 117.7(3) . . ?
C7 O6 C31 115.6(6) . . ?
C16 O9 C17 125.0(3) . . ?
C21 O10 C23 104.6(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
C42' N2' C42' C43' 132(52) 3_655 . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 O4 -124.7(3) . . . . ?
C1 C2 C30 C8 45.0(4) . . . . ?
C1 C2 C30 O7 -133.6(3) . . . . ?
C2 C1 C10 C5 -68.6(3) . . . . ?
C2 C1 C10 C9 52.0(4) . . . . ?
C2 C1 C10 C19 171.4(3) . . . . ?
C2 C1 C29 C4 58.2(3) . . . . ?
C2 C1 O1 C36 115.8(5) . . . . ?
C2 C3 C4 C5 -69.6(3) . . . . ?
C2 C3 C4 C28 160.6(3) . . . . ?
C2 C3 C4 C29 37.4(3) . . . . ?
C2 C3 O4 C32 -117.6(3) . . . . ?
C3 C2 C30 C8 -69.9(4) . . . . ?
C3 C2 C30 O7 111.4(4) . . . . ?
C3 C4 C5 C6 -159.8(3) . . . . ?
C3 C4 C5 C10 74.0(3) . . . . ?
C3 C4 C29 C1 -57.7(3) . . . . ?
C4 C3 O4 C32 122.7(3) . . . . ?
C4 C5 C6 C7 87.6(5) . . . . ?
C4 C5 C10 C1 -5.4(3) . . . . ?
C4 C5 C10 C9 -127.4(3) . . . . ?
C4 C5 C10 C19 110.8(3) . . . . ?
C5 C4 C29 C1 52.7(3) . . . . ?
C5 C6 C7 O5 31.4(7) . . . . ?
C5 C6 C7 O6 -152.7(4) . . . . ?
C6 C5 C10 C1 -131.2(3) . . . . ?
C6 C5 C10 C9 106.8(4) . . . . ?
C6 C5 C10 C19 -15.0(5) . . . . ?
C6 C7 O6 C31 -175.9(6) . . . . ?
C8 C9 C10 C1 -46.7(4) . . . . ?
C8 C9 C10 C5 67.7(4) . . . . ?
C8 C9 C10 C19 -166.8(3) . . . . ?
C8 C9 C11 C12 8.3(11) . . . . ?
C8 C14 C15 C15 66.5(4) . . . 4_556 ?
C8 C14 C15 C16 -125.2(4) . . . . ?
C9 C8 C14 C13 16.6(5) . . . . ?
C9 C8 C14 C15 -174.2(3) . . . . ?
C9 C8 C30 C2 -40.3(4) . . . . ?
C9 C8 C30 O7 138.2(4) . . . . ?
C9 C11 C12 C13 -12.4(15) . . . . ?
C10 C1 C2 C3 73.7(3) . . . . ?
C10 C1 C2 C30 -49.9(4) . . . . ?
C10 C1 C2 O2 -171.7(3) . . . . ?
C10 C1 C29 C4 -57.0(3) . . . . ?
C10 C1 O1 C36 -123.5(5) . . . . ?
C10 C5 C6 C7 -152.7(4) . . . . ?
C10 C9 C11 C12 141.5(8) . . . . ?
C11 C9 C10 C1 -179.4(4) . . . . ?
C11 C9 C10 C5 -64.9(5) . . . . ?
C11 C9 C10 C19 60.5(5) . . . . ?
C11 C12 C13 C14 15.7(11) . . . . ?
C11 C12 C13 C17 -100.1(9) . . . . ?
C11 C12 C13 C18 137.8(9) . . . . ?
C12 C13 C14 C8 -18.4(7) . . . . ?
C12 C13 C14 C15 171.1(5) . . . . ?
C12 C13 C17 C20 -61.1(6) . . . . ?
C12 C13 C17 O9 177.3(4) . . . . ?
C13 C14 C15 C15 -123.4(3) . . . 4_556 ?
C13 C14 C15 C16 44.9(4) . . . . ?
C13 C17 C20 C21 -78.6(6) . . . . ?
C13 C17 C20 C22 102.5(6) . . . . ?
C13 C17 O9 C16 -25.4(5) . . . . ?
C14 C8 C9 C10 -145.2(3) . . . . ?
C14 C8 C9 C11 -10.6(6) . . . . ?
C14 C8 C30 C2 144.9(3) . . . . ?
C14 C8 C30 O7 -36.6(5) . . . . ?
C14 C13 C17 C20 176.7(4) . . . . ?
C14 C13 C17 O9 55.2(4) . . . . ?
C14 C15 C16 O8 175.0(4) . . . . ?
C14 C15 C16 O9 -8.9(5) . . . . ?
C15 C15 C16 O8 -15.9(5) 4_556 . . . ?
C15 C15 C16 O9 160.3(3) 4_556 . . . ?
C15 C16 O9 C17 -0.5(5) . . . . ?
C17 C13 C14 C8 104.1(4) . . . . ?
C17 C13 C14 C15 -66.4(4) . . . . ?
C17 C20 C21 O10 -177.5(5) . . . . ?
C17 C20 C22 C23 178.0(5) . . . . ?
C18 C13 C14 C8 -138.4(4) . . . . ?
C18 C13 C14 C15 51.1(4) . . . . ?
C18 C13 C17 C20 59.1(5) . . . . ?
C18 C13 C17 O9 -62.5(4) . . . . ?
C20 C17 O9 C16 -153.5(4) . . . . ?
C20 C21 O10 C23 -1.4(7) . . . . ?
C20 C22 C23 O10 0.4(8) . . . . ?
C21 C20 C22 C23 -1.2(7) . . . . ?
C22 C20 C21 O10 1.6(6) . . . . ?
C22 C23 O10 C21 0.6(8) . . . . ?
C28 C4 C5 C6 -32.9(5) . . . . ?
C28 C4 C5 C10 -159.1(3) . . . . ?
C28 C4 C29 C1 -177.8(3) . . . . ?
C29 C1 C2 C3 -35.2(3) . . . . ?
C29 C1 C2 C30 -158.8(3) . . . . ?
C29 C1 C2 O2 79.4(3) . . . . ?
C29 C1 C10 C5 39.4(3) . . . . ?
C29 C1 C10 C9 160.0(3) . . . . ?
C29 C1 C10 C19 -80.6(3) . . . . ?
C29 C1 O1 C36 -1.6(7) . . . . ?
C29 C4 C5 C6 96.2(4) . . . . ?
C29 C4 C5 C10 -30.0(3) . . . . ?
C30 C2 C3 C4 120.0(3) . . . . ?
C30 C2 C3 O4 -3.2(4) . . . . ?
C30 C8 C9 C10 40.0(5) . . . . ?
C30 C8 C9 C11 174.6(5) . . . . ?
C30 C8 C14 C13 -168.9(3) . . . . ?
C30 C8 C14 C15 0.3(6) . . . . ?
C33 C32 O4 C3 -169.5(3) . . . . ?
C37 C36 O1 C1 179.9(5) . . . . ?
O1 C1 C2 C3 -166.5(3) . . . . ?
O1 C1 C2 C30 69.9(4) . . . . ?
O1 C1 C2 O2 -51.9(4) . . . . ?
O1 C1 C10 C5 173.2(3) . . . . ?
O1 C1 C10 C9 -66.2(4) . . . . ?
O1 C1 C10 C19 53.2(4) . . . . ?
O1 C1 C29 C4 178.0(3) . . . . ?
O1 C36 C37 C38 126.8(7) . . . . ?
O1 C36 C37 C39 -117.8(9) . . . . ?
O2 C2 C3 C4 -115.9(3) . . . . ?
O2 C2 C3 O4 121.0(3) . . . . ?
O2 C2 C30 C8 166.3(3) . . . . ?
O2 C2 C30 O7 -12.4(5) . . . . ?
O3 C32 C33 C34 -114.1(6) . . . . ?
O3 C32 C33 C35 10.1(7) . . . . ?
O3 C32 O4 C3 11.4(5) . . . . ?
O4 C3 C4 C5 55.8(4) . . . . ?
O4 C3 C4 C28 -74.0(4) . . . . ?
O4 C3 C4 C29 162.8(3) . . . . ?
O4 C32 C33 C34 66.8(6) . . . . ?
O4 C32 C33 C35 -169.0(5) . . . . ?
O5 C7 O6 C31 0.0(9) . . . . ?
O8 C16 O9 C17 176.0(4) . . . . ?
O9 C17 C20 C21 46.9(6) . . . . ?
O9 C17 C20 C22 -132.1(5) . . . . ?
O11 C36 C37 C38 -54.8(11) . . . . ?
O11 C36 C37 C39 60.6(12) . . . . ?
O11 C36 O1 C1 1.5(10) . . . . ?

_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_exp_20294
_database_code_depnum_ccdc_archive 'CCDC 1818979'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H44 O12'
_chemical_formula_weight         656.70
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'

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

_cell_length_a                   9.18292(14)
_cell_length_b                   12.4621(2)
_cell_length_c                   28.4369(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3254.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11760
_cell_measurement_theta_min      3.5437
_cell_measurement_theta_max      60.9744

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15463
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         61.06
_reflns_number_total             4962
_reflns_number_gt                4905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0392P)²+0.5110P] 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   0.00(11)
_refine_ls_number_reflns         4962
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
C1 C 0.24831(16) 0.77301(12) 0.74908(5) 0.0241(3) Uani 1 1 d . . .
C2 C 0.09408(15) 0.74916(12) 0.76847(5) 0.0250(3) Uani 1 1 d . . .
C3 C 0.08798(15) 0.82944(12) 0.81111(5) 0.0241(3) Uani 1 1 d . . .
H3 H 0.0120 0.8852 0.8050 0.029 Uiso 1 1 calc R . .
C4 C 0.23910(15) 0.88274(11) 0.81210(5) 0.0233(3) Uani 1 1 d . . .
C5 C 0.34823(15) 0.79319(11) 0.82665(5) 0.0216(3) Uani 1 1 d . . .
H5 H 0.2979 0.7483 0.8508 0.026 Uiso 1 1 calc R . .
C6 C 0.49041(15) 0.83263(12) 0.84907(5) 0.0239(3) Uani 1 1 d . . .
H6 H 0.5613 0.7718 0.8477 0.029 Uiso 1 1 calc R . .
C7 C 0.46343(16) 0.85724(13) 0.90111(5) 0.0275(3) Uani 1 1 d . . .
C8 C 0.33970(16) 0.60016(11) 0.79377(5) 0.0239(3) Uani 1 1 d . . .
H8 H 0.3613 0.5576 0.7648 0.029 Uiso 1 1 calc R . .
C9 C 0.18358(17) 0.57355(12) 0.80831(5) 0.0241(3) Uani 1 1 d . . .
C10 C 0.36576(15) 0.72063(12) 0.78142(5) 0.0227(3) Uani 1 1 d . . .
C11 C 0.44575(17) 0.56184(12) 0.83205(5) 0.0269(3) Uani 1 1 d . . .
H11A H 0.5470 0.5686 0.8205 0.032 Uiso 1 1 calc R . .
H11B H 0.4354 0.6077 0.8603 0.032 Uiso 1 1 calc R . .
C12 C 0.41582(18) 0.44630(12) 0.84509(5) 0.0289(3) Uani 1 1 d . . .
H12A H 0.4881 0.4232 0.8689 0.035 Uiso 1 1 calc R . .
H12B H 0.4292 0.4009 0.8169 0.035 Uiso 1 1 calc R . .
C13 C 0.26263(17) 0.42767(11) 0.86469(5) 0.0248(3) Uani 1 1 d . . .
C14 C 0.14989(17) 0.49681(12) 0.83981(5) 0.0245(3) Uani 1 1 d . . .
C15 C -0.00192(17) 0.47351(12) 0.85681(5) 0.0287(3) Uani 1 1 d . . .
H15A H -0.0402 0.4110 0.8392 0.034 Uiso 1 1 calc R . .
H15B H -0.0647 0.5358 0.8493 0.034 Uiso 1 1 calc R . .
C16 C -0.01383(17) 0.45045(12) 0.90876(6) 0.0290(3) Uani 1 1 d . . .
C17 C 0.25467(17) 0.46253(12) 0.91703(5) 0.0254(3) Uani 1 1 d . . .
H17 H 0.2808 0.5403 0.9190 0.030 Uiso 1 1 calc R . .
C18 C 0.22675(19) 0.30737(12) 0.85953(5) 0.0325(3) Uani 1 1 d . . .
H18A H 0.1348 0.2917 0.8756 0.049 Uiso 1 1 calc R . .
H18B H 0.3051 0.2646 0.8736 0.049 Uiso 1 1 calc R . .
H18C H 0.2176 0.2893 0.8261 0.049 Uiso 1 1 calc R . .
C19 C 0.51478(16) 0.72906(13) 0.75707(5) 0.0286(3) Uani 1 1 d . . .
H19A H 0.5911 0.7048 0.7787 0.043 Uiso 1 1 calc R . .
H19B H 0.5330 0.8038 0.7482 0.043 Uiso 1 1 calc R . .
H19C H 0.5152 0.6839 0.7288 0.043 Uiso 1 1 calc R . .
C20 C 0.35124(17) 0.40179(12) 0.95003(5) 0.0270(3) Uani 1 1 d . . .
C21 C 0.48159(19) 0.43288(15) 0.96674(6) 0.0379(4) Uani 1 1 d . . .
H21 H 0.5272 0.4992 0.9594 0.046 Uiso 1 1 calc R . .
C22 C 0.32513(18) 0.29818(13) 0.97030(5) 0.0335(3) Uani 1 1 d . . .
H22 H 0.2420 0.2541 0.9656 0.040 Uiso 1 1 calc R . .
C23 C 0.4411(2) 0.27589(15) 0.99715(6) 0.0391(4) Uani 1 1 d . . .
H23 H 0.4526 0.2119 1.0149 0.047 Uiso 1 1 calc R . .
C28 C 0.23814(17) 0.98641(12) 0.84038(6) 0.0299(3) Uani 1 1 d . . .
H28A H 0.1653 1.0355 0.8273 0.045 Uiso 1 1 calc R . .
H28B H 0.3346 1.0199 0.8389 0.045 Uiso 1 1 calc R . .
H28C H 0.2139 0.9705 0.8732 0.045 Uiso 1 1 calc R . .
C29 C 0.26516(16) 0.89264(11) 0.75911(5) 0.0247(3) Uani 1 1 d . . .
H29A H 0.1902 0.9367 0.7432 0.030 Uiso 1 1 calc R . .
H29B H 0.3637 0.9198 0.7515 0.030 Uiso 1 1 calc R . .
C30 C 0.06601(17) 0.63400(12) 0.78416(5) 0.0256(3) Uani 1 1 d . . .
C31 C 0.5157(3) 0.97002(18) 0.96507(6) 0.0619(6) Uani 1 1 d . . .
H31A H 0.4147 0.9899 0.9721 0.093 Uiso 1 1 calc R . .
H31B H 0.5803 1.0298 0.9732 0.093 Uiso 1 1 calc R . .
H31C H 0.5426 0.9067 0.9835 0.093 Uiso 1 1 calc R . .
C32 C 0.21244(17) 0.66427(12) 0.67941(5) 0.0290(3) Uani 1 1 d . . .
C33 C 0.21039(19) 0.67432(13) 0.62666(5) 0.0325(4) Uani 1 1 d . . .
H33 H 0.1471 0.7370 0.6187 0.039 Uiso 1 1 calc R . .
C34 C 0.14388(19) 0.57638(15) 0.60390(5) 0.0372(4) Uani 1 1 d . . .
H34A H 0.2027 0.5131 0.6115 0.056 Uiso 1 1 calc R . .
H34B H 0.1412 0.5863 0.5697 0.056 Uiso 1 1 calc R . .
H34C H 0.0446 0.5662 0.6157 0.056 Uiso 1 1 calc R . .
C35 C 0.3614(3) 0.69828(18) 0.60817(7) 0.0552(6) Uani 1 1 d . . .
H35A H 0.4266 0.6385 0.6158 0.083 Uiso 1 1 calc R . .
H35B H 0.3981 0.7642 0.6228 0.083 Uiso 1 1 calc R . .
H35C H 0.3574 0.7077 0.5740 0.083 Uiso 1 1 calc R . .
C36 C -0.07617(16) 0.77751(12) 0.87305(5) 0.0260(3) Uani 1 1 d . . .
C37 C -0.07726(17) 0.73490(13) 0.92293(6) 0.0316(3) Uani 1 1 d . . .
H37 H -0.0103 0.6717 0.9242 0.038 Uiso 1 1 calc R . .
C38 C -0.2281(2) 0.6970(2) 0.93717(7) 0.0570(6) Uani 1 1 d . . .
H38A H -0.2947 0.7583 0.9380 0.085 Uiso 1 1 calc R . .
H38B H -0.2235 0.6638 0.9684 0.085 Uiso 1 1 calc R . .
H38C H -0.2634 0.6443 0.9143 0.085 Uiso 1 1 calc R . .
C39 C -0.0175(3) 0.82032(17) 0.95597(6) 0.0551(5) Uani 1 1 d . . .
H39A H -0.0785 0.8847 0.9541 0.083 Uiso 1 1 calc R . .
H39B H 0.0824 0.8383 0.9468 0.083 Uiso 1 1 calc R . .
H39C H -0.0179 0.7929 0.9883 0.083 Uiso 1 1 calc R . .
O1 O 0.26299(12) 0.75558(8) 0.69928(3) 0.0293(2) Uani 1 1 d . . .
O2 O 0.17517(14) 0.58655(9) 0.70179(4) 0.0378(3) Uani 1 1 d . . .
O3 O -0.01155(12) 0.77855(9) 0.73469(4) 0.0328(3) Uani 1 1 d . . .
H1 H -0.0834 0.7371 0.7367 0.049 Uiso 1 1 calc R . .
O4 O 0.06044(10) 0.77920(8) 0.85618(3) 0.0261(2) Uani 1 1 d . . .
O5 O -0.17976(12) 0.80728(11) 0.85096(4) 0.0408(3) Uani 1 1 d . . .
O6 O 0.55245(11) 0.91921(9) 0.82377(4) 0.0290(2) Uani 1 1 d . . .
H4 H 0.6434 0.9178 0.8267 0.043 Uiso 1 1 calc R . .
O7 O 0.39550(13) 0.79859(10) 0.92675(4) 0.0402(3) Uani 1 1 d . . .
O8 O 0.52942(15) 0.94597(10) 0.91545(4) 0.0424(3) Uani 1 1 d . . .
O9 O -0.12842(13) 0.43358(11) 0.92777(4) 0.0406(3) Uani 1 1 d . . .
O10 O 0.10727(12) 0.44904(9) 0.93583(4) 0.0322(3) Uani 1 1 d . . .
O11 O 0.53970(14) 0.35643(11) 0.99562(4) 0.0438(3) Uani 1 1 d . . .
O12 O -0.05694(12) 0.59935(9) 0.77774(4) 0.0356(3) Uani 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
C1 O1 1.4392(17) . ?
C1 C29 1.526(2) . ?
C1 C2 1.549(2) . ?
C1 C10 1.560(2) . ?
C2 O3 1.4136(17) . ?
C2 C30 1.525(2) . ?
C2 C3 1.573(2) . ?
C3 O4 1.4486(17) . ?
C3 C4 1.539(2) . ?
C3 H3 1.0000 . ?
C4 C28 1.522(2) . ?
C4 C29 1.531(2) . ?
C4 C5 1.5559(19) . ?
C5 C6 1.5339(19) . ?
C5 C10 1.5805(19) . ?
C5 H5 1.0000 . ?
C6 O6 1.4166(18) . ?
C6 C7 1.531(2) . ?
C6 H6 1.0000 . ?
C7 O7 1.2062(19) . ?
C7 O8 1.325(2) . ?
C8 C9 1.528(2) . ?
C8 C11 1.537(2) . ?
C8 C10 1.560(2) . ?
C8 H8 1.0000 . ?
C9 C14 1.346(2) . ?
C9 C30 1.485(2) . ?
C10 C19 1.537(2) . ?
C11 C12 1.512(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(2) . ?
C13 C18 1.542(2) . ?
C13 C17 1.5524(19) . ?
C14 C15 1.504(2) . ?
C15 C16 1.509(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O9 1.202(2) . ?
C16 O10 1.3524(19) . ?
C17 O10 1.4650(19) . ?
C17 C20 1.497(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.345(2) . ?
C20 C22 1.434(2) . ?
C21 O11 1.366(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.340(2) . ?
C22 H22 0.9500 . ?
C23 O11 1.352(2) . ?
C23 H23 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O12 1.2225(19) . ?
C31 O8 1.448(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O2 1.2084(19) . ?
C32 O1 1.3525(19) . ?
C32 C33 1.505(2) . ?
C33 C34 1.511(2) . ?
C33 C35 1.513(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O5 1.1989(19) . ?
C36 O4 1.3432(18) . ?
C36 C37 1.515(2) . ?
C37 C38 1.518(2) . ?
C37 C39 1.522(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O3 H1 0.8400 . ?
O6 H4 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
O1 C1 C29 108.78(11) . . ?
O1 C1 C2 114.02(11) . . ?
C29 C1 C2 102.34(12) . . ?
O1 C1 C10 116.88(12) . . ?
C29 C1 C10 103.21(11) . . ?
C2 C1 C10 109.99(11) . . ?
O3 C2 C30 109.07(12) . . ?
O3 C2 C1 109.62(11) . . ?
C30 C2 C1 116.06(12) . . ?
O3 C2 C3 109.56(11) . . ?
C30 C2 C3 111.54(12) . . ?
C1 C2 C3 100.66(11) . . ?
O4 C3 C4 109.14(11) . . ?
O4 C3 C2 114.42(11) . . ?
C4 C3 C2 104.87(11) . . ?
O4 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C28 C4 C29 116.92(12) . . ?
C28 C4 C3 111.77(12) . . ?
C29 C4 C3 99.07(11) . . ?
C28 C4 C5 118.18(12) . . ?
C29 C4 C5 102.64(11) . . ?
C3 C4 C5 106.03(11) . . ?
C6 C5 C4 115.40(12) . . ?
C6 C5 C10 115.78(11) . . ?
C4 C5 C10 105.05(11) . . ?
C6 C5 H5 106.7 . . ?
C4 C5 H5 106.7 . . ?
C10 C5 H5 106.7 . . ?
O6 C6 C7 113.79(12) . . ?
O6 C6 C5 112.03(11) . . ?
C7 C6 C5 109.15(11) . . ?
O6 C6 H6 107.2 . . ?
C7 C6 H6 107.2 . . ?
C5 C6 H6 107.2 . . ?
O7 C7 O8 123.78(14) . . ?
O7 C7 C6 123.12(14) . . ?
O8 C7 C6 112.99(12) . . ?
C9 C8 C11 109.60(11) . . ?
C9 C8 C10 114.43(12) . . ?
C11 C8 C10 111.18(12) . . ?
C9 C8 H8 107.1 . . ?
C11 C8 H8 107.1 . . ?
C10 C8 H8 107.1 . . ?
C14 C9 C30 120.07(14) . . ?
C14 C9 C8 123.34(13) . . ?
C30 C9 C8 116.54(12) . . ?
C19 C10 C8 107.68(11) . . ?
C19 C10 C1 108.74(11) . . ?
C8 C10 C1 115.42(12) . . ?
C19 C10 C5 114.72(12) . . ?
C8 C10 C5 110.59(11) . . ?
C1 C10 C5 99.78(11) . . ?
C12 C11 C8 110.76(13) . . ?
C12 C11 H11A 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 113.62(12) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 111.73(12) . . ?
C14 C13 C18 111.16(13) . . ?
C12 C13 C18 108.01(13) . . ?
C14 C13 C17 104.79(11) . . ?
C12 C13 C17 110.49(12) . . ?
C18 C13 C17 110.67(12) . . ?
C9 C14 C15 124.34(14) . . ?
C9 C14 C13 123.73(14) . . ?
C15 C14 C13 111.84(12) . . ?
C14 C15 C16 114.75(12) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
O9 C16 O10 117.50(13) . . ?
O9 C16 C15 122.49(14) . . ?
O10 C16 C15 120.00(13) . . ?
O10 C17 C20 105.11(11) . . ?
O10 C17 C13 111.18(12) . . ?
C20 C17 C13 115.58(12) . . ?
O10 C17 H17 108.2 . . ?
C20 C17 H17 108.2 . . ?
C13 C17 H17 108.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 105.43(14) . . ?
C21 C20 C17 127.11(15) . . ?
C22 C20 C17 127.46(14) . . ?
C20 C21 O11 111.05(15) . . ?
C20 C21 H21 124.5 . . ?
O11 C21 H21 124.5 . . ?
C23 C22 C20 106.43(15) . . ?
C23 C22 H22 126.8 . . ?
C20 C22 H22 126.8 . . ?
C22 C23 O11 111.10(14) . . ?
C22 C23 H23 124.5 . . ?
O11 C23 H23 124.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 C4 95.13(11) . . ?
C1 C29 H29A 112.7 . . ?
C4 C29 H29A 112.7 . . ?
C1 C29 H29B 112.7 . . ?
C4 C29 H29B 112.7 . . ?
H29A C29 H29B 110.2 . . ?
O12 C30 C9 124.15(13) . . ?
O12 C30 C2 116.42(13) . . ?
C9 C30 C2 119.34(13) . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 O1 123.48(13) . . ?
O2 C32 C33 126.00(14) . . ?
O1 C32 C33 110.51(13) . . ?
C32 C33 C34 111.39(13) . . ?
C32 C33 C35 110.56(14) . . ?
C34 C33 C35 112.41(14) . . ?
C32 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 O4 123.30(14) . . ?
O5 C36 C37 126.44(14) . . ?
O4 C36 C37 110.25(12) . . ?
C36 C37 C38 111.40(14) . . ?
C36 C37 C39 109.29(14) . . ?
C38 C37 C39 112.47(17) . . ?
C36 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 O1 C1 120.39(11) . . ?
C2 O3 H1 109.5 . . ?
C36 O4 C3 119.06(11) . . ?
C6 O6 H4 109.5 . . ?
C7 O8 C31 115.64(14) . . ?
C16 O10 C17 123.40(11) . . ?
C23 O11 C21 105.99(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O3 -35.29(17) . . . . ?
C29 C1 C2 O3 81.98(13) . . . . ?
C10 C1 C2 O3 -168.84(11) . . . . ?
O1 C1 C2 C30 88.79(14) . . . . ?
C29 C1 C2 C30 -153.93(12) . . . . ?
C10 C1 C2 C30 -44.75(16) . . . . ?
O1 C1 C2 C3 -150.68(11) . . . . ?
C29 C1 C2 C3 -33.40(12) . . . . ?
C10 C1 C2 C3 75.78(13) . . . . ?
O3 C2 C3 O4 122.04(12) . . . . ?
C30 C2 C3 O4 1.18(16) . . . . ?
C1 C2 C3 O4 -122.53(11) . . . . ?
O3 C2 C3 C4 -118.43(12) . . . . ?
C30 C2 C3 C4 120.72(12) . . . . ?
C1 C2 C3 C4 -2.99(13) . . . . ?
O4 C3 C4 C28 -75.26(14) . . . . ?
C2 C3 C4 C28 161.73(11) . . . . ?
O4 C3 C4 C29 160.86(11) . . . . ?
C2 C3 C4 C29 37.85(12) . . . . ?
O4 C3 C4 C5 54.81(14) . . . . ?
C2 C3 C4 C5 -68.20(13) . . . . ?
C28 C4 C5 C6 -30.05(18) . . . . ?
C29 C4 C5 C6 100.23(13) . . . . ?
C3 C4 C5 C6 -156.32(12) . . . . ?
C28 C4 C5 C10 -158.82(12) . . . . ?
C29 C4 C5 C10 -28.54(14) . . . . ?
C3 C4 C5 C10 74.91(13) . . . . ?
C4 C5 C6 O6 -45.84(16) . . . . ?
C10 C5 C6 O6 77.43(15) . . . . ?
C4 C5 C6 C7 81.12(14) . . . . ?
C10 C5 C6 C7 -155.62(12) . . . . ?
O6 C6 C7 O7 170.66(14) . . . . ?
C5 C6 C7 O7 44.70(19) . . . . ?
O6 C6 C7 O8 -13.05(18) . . . . ?
C5 C6 C7 O8 -139.00(13) . . . . ?
C11 C8 C9 C14 -21.79(19) . . . . ?
C10 C8 C9 C14 -147.45(13) . . . . ?
C11 C8 C9 C30 160.86(12) . . . . ?
C10 C8 C9 C30 35.20(17) . . . . ?
C9 C8 C10 C19 -167.22(11) . . . . ?
C11 C8 C10 C19 67.94(14) . . . . ?
C9 C8 C10 C1 -45.57(16) . . . . ?
C11 C8 C10 C1 -170.41(12) . . . . ?
C9 C8 C10 C5 66.72(15) . . . . ?
C11 C8 C10 C5 -58.11(15) . . . . ?
O1 C1 C10 C19 38.45(16) . . . . ?
C29 C1 C10 C19 -80.87(13) . . . . ?
C2 C1 C10 C19 170.52(12) . . . . ?
O1 C1 C10 C8 -82.63(15) . . . . ?
C29 C1 C10 C8 158.05(12) . . . . ?
C2 C1 C10 C8 49.44(15) . . . . ?
O1 C1 C10 C5 158.88(12) . . . . ?
C29 C1 C10 C5 39.56(13) . . . . ?
C2 C1 C10 C5 -69.04(14) . . . . ?
C6 C5 C10 C19 -18.82(17) . . . . ?
C4 C5 C10 C19 109.72(13) . . . . ?
C6 C5 C10 C8 103.18(14) . . . . ?
C4 C5 C10 C8 -128.27(12) . . . . ?
C6 C5 C10 C1 -134.81(12) . . . . ?
C4 C5 C10 C1 -6.27(13) . . . . ?
C9 C8 C11 C12 50.33(16) . . . . ?
C10 C8 C11 C12 177.83(11) . . . . ?
C8 C11 C12 C13 -60.69(16) . . . . ?
C11 C12 C13 C14 37.20(17) . . . . ?
C11 C12 C13 C18 159.76(13) . . . . ?
C11 C12 C13 C17 -79.05(15) . . . . ?
C30 C9 C14 C15 -6.5(2) . . . . ?
C8 C9 C14 C15 176.22(13) . . . . ?
C30 C9 C14 C13 177.32(13) . . . . ?
C8 C9 C14 C13 0.1(2) . . . . ?
C12 C13 C14 C9 -7.11(19) . . . . ?
C18 C13 C14 C9 -127.86(15) . . . . ?
C17 C13 C14 C9 112.55(15) . . . . ?
C12 C13 C14 C15 176.30(12) . . . . ?
C18 C13 C14 C15 55.55(16) . . . . ?
C17 C13 C14 C15 -64.04(15) . . . . ?
C9 C14 C15 C16 -139.15(14) . . . . ?
C13 C14 C15 C16 37.42(17) . . . . ?
C14 C15 C16 O9 177.73(14) . . . . ?
C14 C15 C16 O10 -1.8(2) . . . . ?
C14 C13 C17 O10 57.35(15) . . . . ?
C12 C13 C17 O10 177.84(11) . . . . ?
C18 C13 C17 O10 -62.57(16) . . . . ?
C14 C13 C17 C20 177.05(13) . . . . ?
C12 C13 C17 C20 -62.46(16) . . . . ?
C18 C13 C17 C20 57.14(18) . . . . ?
O10 C17 C20 C21 -137.66(16) . . . . ?
C13 C17 C20 C21 99.37(18) . . . . ?
O10 C17 C20 C22 42.71(18) . . . . ?
C13 C17 C20 C22 -80.26(19) . . . . ?
C22 C20 C21 O11 0.48(18) . . . . ?
C17 C20 C21 O11 -179.21(14) . . . . ?
C21 C20 C22 C23 -0.14(17) . . . . ?
C17 C20 C22 C23 179.55(15) . . . . ?
C20 C22 C23 O11 -0.26(18) . . . . ?
O1 C1 C29 C4 178.10(11) . . . . ?
C2 C1 C29 C4 57.13(12) . . . . ?
C10 C1 C29 C4 -57.13(12) . . . . ?
C28 C4 C29 C1 -177.50(13) . . . . ?
C3 C4 C29 C1 -57.34(12) . . . . ?
C5 C4 C29 C1 51.46(12) . . . . ?
C14 C9 C30 O12 -25.8(2) . . . . ?
C8 C9 C30 O12 151.67(15) . . . . ?
C14 C9 C30 C2 150.48(14) . . . . ?
C8 C9 C30 C2 -32.08(19) . . . . ?
O3 C2 C30 O12 -21.22(18) . . . . ?
C1 C2 C30 O12 -145.59(13) . . . . ?
C3 C2 C30 O12 99.92(15) . . . . ?
O3 C2 C30 C9 162.25(12) . . . . ?
C1 C2 C30 C9 37.88(18) . . . . ?
C3 C2 C30 C9 -76.61(16) . . . . ?
O2 C32 C33 C34 4.4(2) . . . . ?
O1 C32 C33 C34 -175.78(14) . . . . ?
O2 C32 C33 C35 -121.37(19) . . . . ?
O1 C32 C33 C35 58.48(19) . . . . ?
O5 C36 C37 C38 19.9(2) . . . . ?
O4 C36 C37 C38 -160.94(15) . . . . ?
O5 C36 C37 C39 -105.0(2) . . . . ?
O4 C36 C37 C39 74.16(17) . . . . ?
O2 C32 O1 C1 -12.4(2) . . . . ?
C33 C32 O1 C1 167.78(12) . . . . ?
C29 C1 O1 C32 -160.97(12) . . . . ?
C2 C1 O1 C32 -47.48(18) . . . . ?
C10 C1 O1 C32 82.73(16) . . . . ?
O5 C36 O4 C3 6.7(2) . . . . ?
C37 C36 O4 C3 -172.53(12) . . . . ?
C4 C3 O4 C36 145.83(12) . . . . ?
C2 C3 O4 C36 -97.06(15) . . . . ?
O7 C7 O8 C31 0.0(2) . . . . ?
C6 C7 O8 C31 -176.26(17) . . . . ?
O9 C16 O10 C17 176.62(14) . . . . ?
C15 C16 O10 C17 -3.9(2) . . . . ?
C20 C17 O10 C16 -151.31(13) . . . . ?
C13 C17 O10 C16 -25.56(18) . . . . ?
C22 C23 O11 C21 0.54(19) . . . . ?
C20 C21 O11 C23 -0.64(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H4 O5 0.84 2.24 2.9310(15) 139.9 1_655
O3 H1 O12 0.84 2.09 2.5806(14) 116.9 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        61.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_exp_9107
_database_code_depnum_ccdc_archive 'CCDC 1818990'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H90 Cl12 O24'
_chemical_formula_weight         1788.86
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   15.8696(6)
_cell_length_b                   16.1185(5)
_cell_length_c                   32.0556(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8199.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4633
_cell_measurement_theta_min      3.0310
_cell_measurement_theta_max      66.4420

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3720
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2632
_exptl_absorpt_correction_T_max  0.2826
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57932
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         65.00
_reflns_number_total             13583
_reflns_number_gt                11310
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 

The disorder chloroform molecules were found to be disoedered over two position. The C-Cl and Cl-Cl distances restained with DFIX,according to normal molecule data. 

Unfortunately the crystals were weakly diffracting thereby reducing the completeness and other ratio.




;

_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)+(0.0232P)²+32.4985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00078(4)
_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   0.03(2)
_refine_ls_number_reflns         13583
_refine_ls_number_parameters     1088
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.6847(3) 0.2301(3) 0.29860(16) 0.0202(11) Uani 1 1 d . . .
C2 C 0.6761(3) 0.1409(3) 0.28036(15) 0.0225(11) Uani 1 1 d . . .
C3 C 0.6695(4) 0.0874(3) 0.32070(16) 0.0222(11) Uani 1 1 d . . .
H3 H 0.6113 0.0642 0.3234 0.027 Uiso 1 1 calc R . .
C4 C 0.6861(4) 0.1499(4) 0.35593(16) 0.0247(12) Uani 1 1 d . . .
C5 C 0.7801(3) 0.1790(3) 0.35068(15) 0.0202(11) Uani 1 1 d . . .
H5 H 0.8128 0.1300 0.3405 0.024 Uiso 1 1 calc R . .
C6 C 0.8233(4) 0.2091(4) 0.39084(16) 0.0242(12) Uani 1 1 d . . .
H6 H 0.8735 0.2425 0.3822 0.029 Uiso 1 1 calc R . .
C7 C 0.8558(4) 0.1359(4) 0.41637(16) 0.0267(12) Uani 1 1 d . . .
C8 C 0.8204(3) 0.1592(3) 0.24755(15) 0.0202(11) Uani 1 1 d . . .
C9 C 0.8418(4) 0.2276(4) 0.27824(16) 0.0239(12) Uani 1 1 d . . .
H9 H 0.8439 0.2798 0.2615 0.029 Uiso 1 1 calc R . .
C10 C 0.7769(3) 0.2439(3) 0.31352(15) 0.0210(11) Uani 1 1 d . . .
C11 C 0.9328(4) 0.2148(4) 0.29556(16) 0.0260(12) Uani 1 1 d . . .
H11A H 0.9659 0.2658 0.2902 0.031 Uiso 1 1 calc R . .
H11B H 0.9295 0.2072 0.3262 0.031 Uiso 1 1 calc R . .
C12 C 0.9800(4) 0.1403(4) 0.27653(16) 0.0269(12) Uani 1 1 d . . .
H12A H 1.0397 0.1417 0.2854 0.032 Uiso 1 1 calc R . .
H12B H 0.9548 0.0880 0.2869 0.032 Uiso 1 1 calc R . .
C13 C 0.9751(4) 0.1425(4) 0.22906(15) 0.0253(12) Uani 1 1 d . . .
C14 C 0.8823(3) 0.1405(3) 0.21604(16) 0.0219(11) Uani 1 1 d . . .
C15 C 0.8656(4) 0.1237(3) 0.17475(16) 0.0235(12) Uani 1 1 d . . .
C16 C 0.9375(4) 0.1043(4) 0.14748(18) 0.0331(14) Uani 1 1 d . . .
C17 C 1.0133(4) 0.0627(4) 0.21046(17) 0.0315(13) Uani 1 1 d . . .
H17 H 0.9810 0.0138 0.2211 0.038 Uiso 1 1 calc R . .
C18 C 1.0206(4) 0.2206(4) 0.21262(18) 0.0350(15) Uani 1 1 d . . .
H18A H 1.0285 0.2158 0.1824 0.052 Uiso 1 1 calc R . .
H18B H 1.0757 0.2256 0.2263 0.052 Uiso 1 1 calc R . .
H18C H 0.9867 0.2698 0.2188 0.052 Uiso 1 1 calc R . .
C19 C 0.7905(4) 0.3343(3) 0.32776(18) 0.0276(13) Uani 1 1 d . . .
H19A H 0.7801 0.3719 0.3043 0.041 Uiso 1 1 calc R . .
H19B H 0.8485 0.3412 0.3376 0.041 Uiso 1 1 calc R . .
H19C H 0.7513 0.3472 0.3505 0.041 Uiso 1 1 calc R . .
C20 C 1.1053(5) 0.0487(5) 0.2179(2) 0.050(2) Uani 1 1 d . . .
C21 C 1.1392(6) 0.0067(6) 0.2496(3) 0.066(3) Uani 1 1 d . . .
H21 H 1.1088 -0.0198 0.2714 0.079 Uiso 1 1 calc R . .
C22 C 1.1743(6) 0.0789(6) 0.1922(3) 0.062(2) Uani 1 1 d . . .
H22 H 1.1699 0.1102 0.1672 0.074 Uiso 1 1 calc R . .
C23 C 1.2450(5) 0.0539(6) 0.2109(3) 0.068(3) Uani 1 1 d . . .
H23 H 1.3003 0.0664 0.2014 0.081 Uiso 1 1 calc R . .
C28 C 0.6579(4) 0.1152(4) 0.39802(17) 0.0319(13) Uani 1 1 d . . .
H28A H 0.6645 0.1579 0.4195 0.048 Uiso 1 1 calc R . .
H28B H 0.6926 0.0670 0.4052 0.048 Uiso 1 1 calc R . .
H28C H 0.5987 0.0985 0.3964 0.048 Uiso 1 1 calc R . .
C29 C 0.6348(4) 0.2238(3) 0.33936(15) 0.0221(11) Uani 1 1 d . . .
H29A H 0.5747 0.2102 0.3348 0.027 Uiso 1 1 calc R . .
H29B H 0.6402 0.2739 0.3570 0.027 Uiso 1 1 calc R . .
C30 C 0.7460(3) 0.1174(3) 0.25157(15) 0.0211(11) Uani 1 1 d . . .
C31 C 0.9467(6) 0.0191(5) 0.4132(2) 0.052(2) Uani 1 1 d . . .
H31A H 0.9844 0.0349 0.4360 0.079 Uiso 1 1 calc R . .
H31B H 0.9785 -0.0122 0.3922 0.079 Uiso 1 1 calc R . .
H31C H 0.9010 -0.0155 0.4241 0.079 Uiso 1 1 calc R . .
C32 C 0.6137(4) 0.3559(4) 0.2724(2) 0.0337(14) Uani 1 1 d . . .
C33 C 0.5853(4) 0.3895(5) 0.2305(2) 0.0425(16) Uani 1 1 d . . .
H33 H 0.6348 0.3905 0.2111 0.051 Uiso 1 1 calc R . .
C34 C 0.5176(5) 0.3322(5) 0.2121(2) 0.0446(17) Uani 1 1 d . . .
H34A H 0.5421 0.2775 0.2065 0.067 Uiso 1 1 calc R . .
H34B H 0.4962 0.3560 0.1861 0.067 Uiso 1 1 calc R . .
H34C H 0.4711 0.3265 0.2321 0.067 Uiso 1 1 calc R . .
C35 C 0.5520(6) 0.4785(5) 0.2357(3) 0.067(3) Uani 1 1 d . . .
H35A H 0.5027 0.4781 0.2541 0.101 Uiso 1 1 calc R . .
H35B H 0.5359 0.5007 0.2083 0.101 Uiso 1 1 calc R . .
H35C H 0.5961 0.5134 0.2479 0.101 Uiso 1 1 calc R . .
C36 C 0.7153(4) -0.0526(4) 0.3080(2) 0.0395(16) Uani 1 1 d . . .
C37 C 0.7792(6) -0.1164(4) 0.3205(3) 0.061(2) Uani 1 1 d . . .
H37 H 0.7826 -0.1072 0.3513 0.073 Uiso 1 1 calc R . .
C38 C 0.8643(7) -0.0920(6) 0.3070(4) 0.079(3) Uani 1 1 d . . .
H38A H 0.8671 -0.0918 0.2765 0.118 Uiso 1 1 calc R . .
H38B H 0.9056 -0.1315 0.3181 0.118 Uiso 1 1 calc R . .
H38C H 0.8770 -0.0363 0.3176 0.118 Uiso 1 1 calc R . .
C39 C 0.7473(8) -0.2028(6) 0.3185(4) 0.086(3) Uani 1 1 d . . .
H39A H 0.6989 -0.2088 0.3373 0.130 Uiso 1 1 calc R . .
H39B H 0.7920 -0.2412 0.3270 0.130 Uiso 1 1 calc R . .
H39C H 0.7298 -0.2156 0.2899 0.130 Uiso 1 1 calc R . .
C1' C 0.9199(3) -0.1218(3) 0.08043(15) 0.0208(11) Uani 1 1 d . . .
C2' C 0.8981(3) -0.1248(3) 0.12760(14) 0.0199(11) Uani 1 1 d . . .
C3' C 0.8582(4) -0.2132(3) 0.13121(15) 0.0213(11) Uani 1 1 d . . .
H3' H 0.8955 -0.2498 0.1483 0.026 Uiso 1 1 calc R . .
C4' C 0.8554(4) -0.2448(3) 0.08581(15) 0.0230(12) Uani 1 1 d . . .
C5' C 0.7902(4) -0.1901(4) 0.06229(16) 0.0244(12) Uani 1 1 d . . .
H5' H 0.7430 -0.1781 0.0820 0.029 Uiso 1 1 calc R . .
C6' C 0.7519(4) -0.2288(4) 0.02305(17) 0.0277(13) Uani 1 1 d . . .
H6' H 0.7218 -0.1834 0.0079 0.033 Uiso 1 1 calc R . .
C7' C 0.6860(5) -0.2955(4) 0.0330(2) 0.0391(17) Uani 1 1 d . . .
C8' C 0.7975(4) -0.0067(3) 0.11549(15) 0.0218(12) Uani 1 1 d . . .
C9' C 0.7929(4) -0.0259(4) 0.06884(15) 0.0223(12) Uani 1 1 d . . .
H9' H 0.8214 0.0215 0.0545 0.027 Uiso 1 1 calc R . .
C10' C 0.8407(3) -0.1046(3) 0.05475(15) 0.0202(11) Uani 1 1 d . . .
C11' C 0.6995(4) -0.0241(4) 0.05372(17) 0.0290(13) Uani 1 1 d . . .
H11C H 0.6959 0.0110 0.0284 0.035 Uiso 1 1 calc R . .
H11D H 0.6826 -0.0811 0.0457 0.035 Uiso 1 1 calc R . .
C12' C 0.6367(4) 0.0087(4) 0.08613(17) 0.0261(12) Uani 1 1 d . . .
H12C H 0.5820 0.0200 0.0724 0.031 Uiso 1 1 calc R . .
H12D H 0.6274 -0.0341 0.1078 0.031 Uiso 1 1 calc R . .
C13' C 0.6689(4) 0.0881(3) 0.10668(16) 0.0245(12) Uani 1 1 d . . .
C14' C 0.7534(4) 0.0699(3) 0.12776(15) 0.0208(11) Uani 1 1 d . . .
C15' C 0.7833(4) 0.1262(3) 0.15526(15) 0.0239(12) Uani 1 1 d . . .
C16' C 0.7308(4) 0.2015(4) 0.16454(16) 0.0282(13) Uani 1 1 d . . .
C17' C 0.6116(4) 0.1152(4) 0.14293(18) 0.0302(13) Uani 1 1 d . . .
H17' H 0.6143 0.0714 0.1650 0.036 Uiso 1 1 calc R . .
C18' C 0.6788(5) 0.1570(4) 0.07336(18) 0.0342(14) Uani 1 1 d . . .
H18D H 0.6268 0.1612 0.0570 0.051 Uiso 1 1 calc R . .
H18E H 0.7259 0.1433 0.0549 0.051 Uiso 1 1 calc R . .
H18F H 0.6899 0.2101 0.0872 0.051 Uiso 1 1 calc R . .
C19' C 0.8645(4) -0.0897(4) 0.00827(15) 0.0267(13) Uani 1 1 d . . .
H19D H 0.8132 -0.0798 -0.0080 0.040 Uiso 1 1 calc R . .
H19E H 0.8937 -0.1387 -0.0027 0.040 Uiso 1 1 calc R . .
H19F H 0.9016 -0.0413 0.0062 0.040 Uiso 1 1 calc R . .
C20' C 0.5210(4) 0.1310(4) 0.13309(19) 0.0373(14) Uani 1 1 d U . .
C21' C 0.4561(5) 0.0815(5) 0.1451(2) 0.0486(17) Uani 1 1 d U . .
H21' H 0.4610 0.0328 0.1617 0.058 Uiso 1 1 calc R . .
C22' C 0.4844(5) 0.1956(5) 0.1103(3) 0.0552(17) Uani 1 1 d U . .
H22' H 0.5143 0.2404 0.0980 0.066 Uiso 1 1 calc R . .
C23' C 0.4026(5) 0.1850(6) 0.1085(3) 0.0533(18) Uani 1 1 d U . .
H23' H 0.3637 0.2209 0.0950 0.064 Uiso 1 1 calc R . .
C28' C 0.8430(4) -0.3391(3) 0.08425(18) 0.0305(13) Uani 1 1 d . . .
H28D H 0.8426 -0.3576 0.0551 0.046 Uiso 1 1 calc R . .
H28E H 0.7893 -0.3535 0.0975 0.046 Uiso 1 1 calc R . .
H28F H 0.8892 -0.3664 0.0992 0.046 Uiso 1 1 calc R . .
C29' C 0.9405(4) -0.2123(4) 0.07053(16) 0.0254(12) Uani 1 1 d . . .
H29C H 0.9886 -0.2339 0.0870 0.031 Uiso 1 1 calc R . .
H29D H 0.9499 -0.2222 0.0404 0.031 Uiso 1 1 calc R . .
C30' C 0.8395(4) -0.0556(3) 0.14110(14) 0.0201(11) Uani 1 1 d . . .
C31' C 0.5594(6) -0.3230(6) 0.0702(3) 0.075(3) Uani 1 1 d . . .
H31D H 0.5297 -0.3340 0.0440 0.113 Uiso 1 1 calc R . .
H31E H 0.5210 -0.2962 0.0900 0.113 Uiso 1 1 calc R . .
H31F H 0.5796 -0.3754 0.0820 0.113 Uiso 1 1 calc R . .
C32' C 1.0632(4) -0.0653(4) 0.07133(17) 0.0280(13) Uani 1 1 d . . .
C33' C 1.1082(4) 0.0162(4) 0.0643(2) 0.0365(15) Uani 1 1 d . . .
H33' H 1.0870 0.0569 0.0854 0.044 Uiso 1 1 calc R . .
C34' C 1.0850(6) 0.0485(5) 0.0207(2) 0.055(2) Uani 1 1 d . . .
H34D H 1.1130 0.1018 0.0159 0.082 Uiso 1 1 calc R . .
H34E H 1.0238 0.0560 0.0189 0.082 Uiso 1 1 calc R . .
H34F H 1.1033 0.0084 -0.0004 0.082 Uiso 1 1 calc R . .
C35' C 1.2009(5) 0.0066(5) 0.0704(3) 0.063(2) Uani 1 1 d . . .
H35D H 1.2124 -0.0092 0.0993 0.094 Uiso 1 1 calc R . .
H35E H 1.2291 0.0593 0.0642 0.094 Uiso 1 1 calc R . .
H35F H 1.2223 -0.0365 0.0516 0.094 Uiso 1 1 calc R . .
C36' C 0.7653(4) -0.2321(4) 0.18922(17) 0.0343(15) Uani 1 1 d . . .
C37' C 0.6732(4) -0.2256(5) 0.20195(19) 0.0404(16) Uani 1 1 d . . .
H37' H 0.6722 -0.2079 0.2319 0.048 Uiso 1 1 calc R . .
C38' C 0.6237(5) -0.1625(5) 0.1779(3) 0.056(2) Uani 1 1 d . . .
H38D H 0.6549 -0.1101 0.1771 0.085 Uiso 1 1 calc R . .
H38E H 0.5691 -0.1537 0.1915 0.085 Uiso 1 1 calc R . .
H38F H 0.6147 -0.1826 0.1494 0.085 Uiso 1 1 calc R . .
C39' C 0.6346(7) -0.3110(6) 0.2000(4) 0.081(3) Uani 1 1 d . . .
H39D H 0.5753 -0.3080 0.2083 0.122 Uiso 1 1 calc R . .
H39E H 0.6649 -0.3482 0.2190 0.122 Uiso 1 1 calc R . .
H39F H 0.6386 -0.3324 0.1715 0.122 Uiso 1 1 calc R . .
O1 O 0.6604(3) 0.2848(2) 0.26524(11) 0.0265(9) Uani 1 1 d . . .
O2 O 0.5977(3) 0.3830(3) 0.30593(14) 0.0409(11) Uani 1 1 d . . .
O3 O 0.5973(2) 0.1322(3) 0.25919(11) 0.0264(8) Uani 1 1 d . . .
H3A H 0.5928 0.1696 0.2410 0.040 Uiso 1 1 calc R . .
O4 O 0.7311(3) 0.0211(2) 0.32444(13) 0.0297(9) Uani 1 1 d . . .
O5 O 0.6581(3) -0.0639(3) 0.28375(16) 0.0460(12) Uani 1 1 d . . .
O6 O 0.7715(3) 0.2616(2) 0.41571(11) 0.0260(9) Uani 1 1 d . . .
H6A H 0.8000 0.3020 0.4243 0.039 Uiso 1 1 calc R . .
O7 O 0.8350(3) 0.1187(3) 0.45120(12) 0.0413(11) Uani 1 1 d . . .
O8 O 0.9115(3) 0.0932(3) 0.39419(12) 0.0390(11) Uani 1 1 d . . .
O9 O 0.9400(3) 0.1177(3) 0.11010(12) 0.0374(10) Uani 1 1 d . . .
O10 O 1.0060(3) 0.0659(3) 0.16472(12) 0.0359(10) Uani 1 1 d . . .
O11 O 1.2274(3) 0.0081(4) 0.24530(18) 0.0584(15) Uani 1 1 d U . .
O12 O 0.7284(3) 0.0486(2) 0.22774(12) 0.0275(9) Uani 1 1 d . . .
H12 H 0.6806 0.0302 0.2341 0.041 Uiso 1 1 calc R . .
O1' O 0.9789(2) -0.0549(2) 0.07300(11) 0.0234(8) Uani 1 1 d . . .
O2' O 1.0974(3) -0.1319(3) 0.07495(14) 0.0413(11) Uani 1 1 d . . .
O3' O 0.9726(2) -0.1242(2) 0.15173(11) 0.0253(8) Uani 1 1 d . . .
H3'1 H 0.9926 -0.0759 0.1522 0.038 Uiso 1 1 calc R . .
O4' O 0.7753(2) -0.2124(2) 0.14849(11) 0.0246(8) Uani 1 1 d . . .
O5' O 0.8205(4) -0.2522(5) 0.21134(15) 0.073(2) Uani 1 1 d . . .
O6' O 0.8116(3) -0.2611(3) -0.00461(12) 0.0375(11) Uani 1 1 d . . .
H6'1 H 0.7989 -0.2474 -0.0291 0.056 Uiso 1 1 calc R . .
O7' O 0.6826(5) -0.3615(3) 0.01574(18) 0.0717(19) Uani 1 1 d . . .
O8' O 0.6313(3) -0.2683(3) 0.06217(15) 0.0456(12) Uani 1 1 d . . .
O9' O 0.7581(3) 0.2674(2) 0.17505(13) 0.0372(11) Uani 1 1 d . . .
O10' O 0.6445(3) 0.1920(3) 0.16065(13) 0.0371(10) Uani 1 1 d . . .
O11' O 0.3823(4) 0.1134(5) 0.1295(2) 0.081(2) Uani 1 1 d . . .
O12' O 0.8390(3) -0.0516(2) 0.18431(10) 0.0235(8) Uani 1 1 d . . .
H12' H 0.7984 -0.0221 0.1923 0.035 Uiso 1 1 calc R . .
C41 C -0.0156(6) 0.7596(7) 0.4306(3) 0.066(4) Uani 0.550(8) 1 d PDU A 1
H41A H 0.0099 0.7039 0.4361 0.080 Uiso 0.550(8) 1 calc PR A 1
Cl4 Cl -0.1125(3) 0.7478(3) 0.40416(13) 0.0795(17) Uani 0.550(8) 1 d PDU A 1
Cl5 Cl 0.0519(4) 0.8184(3) 0.3988(3) 0.108(2) Uani 0.550(8) 1 d PDU A 1
Cl6 Cl -0.0348(5) 0.8100(4) 0.47742(18) 0.133(3) Uani 0.550(8) 1 d PDU A 1
C41' C -0.0146(12) 0.7623(15) 0.4428(5) 0.226(10) Uani 0.450(8) 1 d PDU A 2
H41B H -0.0067 0.7040 0.4329 0.271 Uiso 0.450(8) 1 calc PR A 2
Cl5' Cl 0.0415(15) 0.8271(17) 0.4090(6) 0.293(10) Uani 0.450(8) 1 d PDU A 2
Cl4' Cl -0.1227(11) 0.7835(13) 0.4423(7) 0.268(8) Uani 0.450(8) 1 d PDU A 2
Cl6' Cl 0.0248(10) 0.7687(8) 0.4932(4) 0.188(5) Uani 0.450(8) 1 d PDU A 2
C40 C 0.4150(4) 0.9142(4) 0.03397(18) 0.0365(15) Uani 1 1 d . . .
H40 H 0.3648 0.8874 0.0209 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.50541(12) 0.87065(13) 0.01267(6) 0.0554(5) Uani 1 1 d . . .
Cl2 Cl 0.40938(13) 0.90046(12) 0.08764(5) 0.0536(5) Uani 1 1 d . . .
Cl3 Cl 0.41325(13) 1.02246(12) 0.02196(6) 0.0549(5) Uani 1 1 d . . .
C43 C 0.2872(11) 0.9228(7) 0.3847(4) 0.105(5) Uani 1 1 d . . .
H43 H 0.2700 0.8683 0.3724 0.126 Uiso 1 1 calc R . .
Cl10 Cl 0.3998(5) 0.9198(4) 0.39557(18) 0.193(3) Uani 1 1 d . . .
Cl11 Cl 0.2659(5) 0.9967(3) 0.35083(12) 0.184(3) Uani 1 1 d . . .
Cl12 Cl 0.2374(4) 0.9348(3) 0.43187(13) 0.159(2) Uani 1 1 d . . .
C42 C 0.1766(16) 0.6899(13) 0.5447(7) 0.554(13) Uani 0.778(7) 1 d PDU B 1
H42A H 0.1765 0.7194 0.5721 0.665 Uiso 0.778(7) 1 calc PR B 1
Cl7 Cl 0.2588(17) 0.6169(16) 0.5451(9) 0.603(13) Uani 0.778(7) 1 d PDU B 1
Cl8 Cl 0.0800(15) 0.6378(15) 0.5393(9) 0.546(12) Uani 0.778(7) 1 d PDU B 1
Cl9 Cl 0.1911(15) 0.7638(10) 0.5051(7) 0.458(10) Uani 0.778(7) 1 d PDU B 1
C42' C 0.1634(9) 0.6494(12) 0.5628(5) 0.092(8) Uani 0.222(7) 1 d PDU B 2
H42' H 0.1841 0.7041 0.5734 0.111 Uiso 0.222(7) 1 d PR B 2
Cl7' Cl 0.2508(5) 0.5908(5) 0.5481(2) 0.042(3) Uani 0.222(7) 1 d PDU B 2
Cl8' Cl 0.1040(10) 0.6000(11) 0.6014(5) 0.130(6) Uani 0.222(7) 1 d PDU B 2
Cl9' Cl 0.1002(9) 0.6679(10) 0.5191(4) 0.122(5) Uani 0.222(7) 1 d PDU B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.438(6) . ?
C1 C29 1.531(7) . ?
C1 C10 1.555(8) . ?
C1 C2 1.558(8) . ?
C2 O3 1.429(6) . ?
C2 C30 1.493(8) . ?
C2 C3 1.559(7) . ?
C3 O4 1.451(7) . ?
C3 C4 1.536(8) . ?
C3 H3 1.0000 . ?
C4 C28 1.527(7) . ?
C4 C29 1.538(8) . ?
C4 C5 1.573(8) . ?
C5 C6 1.537(7) . ?
C5 C10 1.586(7) . ?
C5 H5 1.0000 . ?
C6 O6 1.423(6) . ?
C6 C7 1.526(8) . ?
C6 H6 1.0000 . ?
C7 O7 1.197(7) . ?
C7 O8 1.327(7) . ?
C8 C30 1.366(8) . ?
C8 C14 1.441(8) . ?
C8 C9 1.516(7) . ?
C9 C10 1.552(7) . ?
C9 C11 1.561(8) . ?
C9 H9 1.0000 . ?
C10 C19 1.541(8) . ?
C11 C12 1.542(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.524(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(8) . ?
C13 C17 1.542(8) . ?
C13 C18 1.543(8) . ?
C14 C15 1.377(7) . ?
C15 C15' 1.448(8) . ?
C15 C16 1.471(9) . ?
C16 O9 1.218(7) . ?
C16 O10 1.369(8) . ?
C17 O10 1.471(7) . ?
C17 C20 1.498(10) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.333(12) . ?
C20 C22 1.454(12) . ?
C21 O11 1.408(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.335(13) . ?
C22 H22 0.9500 . ?
C23 O11 1.355(11) . ?
C23 H23 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O12 1.374(6) . ?
C31 O8 1.453(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O2 1.188(8) . ?
C32 O1 1.385(7) . ?
C32 C33 1.517(9) . ?
C33 C34 1.535(11) . ?
C33 C35 1.539(11) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O5 1.210(8) . ?
C36 O4 1.324(8) . ?
C36 C37 1.498(10) . ?
C37 C38 1.471(14) . ?
C37 C39 1.484(13) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C1' O1' 1.449(6) . ?
C1' C10' 1.528(8) . ?
C1' C29' 1.528(8) . ?
C1' C2' 1.552(6) . ?
C2' O3' 1.412(6) . ?
C2' C30' 1.516(7) . ?
C2' C3' 1.564(8) . ?
C3' O4' 1.428(7) . ?
C3' C4' 1.543(7) . ?
C3' H3' 1.0000 . ?
C4' C29' 1.529(8) . ?
C4' C28' 1.533(8) . ?
C4' C5' 1.555(8) . ?
C5' C6' 1.530(7) . ?
C5' C10' 1.612(8) . ?
C5' H5' 1.0000 . ?
C6' O6' 1.397(8) . ?
C6' C7' 1.533(9) . ?
C6' H6' 1.0000 . ?
C7' O7' 1.202(8) . ?
C7' O8' 1.348(9) . ?
C8' C30' 1.319(8) . ?
C8' C14' 1.473(8) . ?
C8' C9' 1.529(6) . ?
C9' C10' 1.546(7) . ?
C9' C11' 1.561(8) . ?
C9' H9' 1.0000 . ?
C10' C19' 1.556(7) . ?
C11' C12' 1.534(8) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.527(8) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.530(8) . ?
C13' C17' 1.538(8) . ?
C13' C18' 1.549(8) . ?
C14' C15' 1.352(8) . ?
C15' C16' 1.501(8) . ?
C16' O9' 1.196(7) . ?
C16' O10' 1.384(8) . ?
C17' O10' 1.458(7) . ?
C17' C20' 1.495(9) . ?
C17' H17' 1.0000 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' C21' 1.358(11) . ?
C20' C22' 1.399(11) . ?
C21' O11' 1.374(10) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.311(12) . ?
C22' H22' 0.9500 . ?
C23' O11' 1.373(11) . ?
C23' H23' 0.9500 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' O12' 1.387(6) . ?
C31' O8' 1.464(9) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' O2' 1.208(8) . ?
C32' O1' 1.349(7) . ?
C32' C33' 1.512(9) . ?
C33' C35' 1.493(11) . ?
C33' C34' 1.535(10) . ?
C33' H33' 1.0000 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' O5' 1.172(8) . ?
C36' O4' 1.353(7) . ?
C36' C37' 1.522(9) . ?
C37' C38' 1.498(11) . ?
C37' C39' 1.508(12) . ?
C37' H37' 1.0000 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
O3 H3A 0.8400 . ?
O6 H6A 0.8400 . ?
O12 H12 0.8400 . ?
O3' H3'1 0.8400 . ?
O6' H6'1 0.8400 . ?
O12' H12' 0.8400 . ?
C41 Cl6 1.732(9) . ?
C41 Cl5 1.757(9) . ?
C41 Cl4 1.767(9) . ?
C41 H41A 1.0000 . ?
C41' Cl6' 1.736(11) . ?
C41' Cl5' 1.747(11) . ?
C41' Cl4' 1.749(11) . ?
C41' H41B 1.0000 . ?
C40 Cl1 1.737(7) . ?
C40 Cl2 1.737(6) . ?
C40 Cl3 1.786(7) . ?
C40 H40 1.0000 . ?
C43 Cl11 1.647(13) . ?
C43 Cl12 1.717(15) . ?
C43 Cl10 1.821(17) . ?
C43 H43 1.0000 . ?
C42 Cl9 1.755(11) . ?
C42 Cl8 1.755(11) . ?
C42 Cl7 1.756(11) . ?
C42 H42A 1.0000 . ?
C42 H42' 0.9569 . ?
C42' Cl7' 1.743(10) . ?
C42' Cl9' 1.747(10) . ?
C42' Cl8' 1.749(10) . ?
C42' H42' 1.0000 . ?

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
O1 C1 C29 122.4(4) . . ?
O1 C1 C10 113.2(4) . . ?
C29 C1 C10 103.5(4) . . ?
O1 C1 C2 105.2(4) . . ?
C29 C1 C2 102.3(4) . . ?
C10 C1 C2 109.3(4) . . ?
O3 C2 C30 109.4(4) . . ?
O3 C2 C1 110.3(4) . . ?
C30 C2 C1 113.6(4) . . ?
O3 C2 C3 106.4(4) . . ?
C30 C2 C3 114.9(5) . . ?
C1 C2 C3 101.9(4) . . ?
O4 C3 C4 107.9(4) . . ?
O4 C3 C2 115.6(4) . . ?
C4 C3 C2 103.6(4) . . ?
O4 C3 H3 109.8 . . ?
C4 C3 H3 109.8 . . ?
C2 C3 H3 109.8 . . ?
C28 C4 C3 111.1(5) . . ?
C28 C4 C29 115.7(5) . . ?
C3 C4 C29 99.4(4) . . ?
C28 C4 C5 118.8(5) . . ?
C3 C4 C5 106.2(4) . . ?
C29 C4 C5 103.5(4) . . ?
C6 C5 C4 115.3(4) . . ?
C6 C5 C10 115.7(4) . . ?
C4 C5 C10 104.3(4) . . ?
C6 C5 H5 107.0 . . ?
C4 C5 H5 107.0 . . ?
C10 C5 H5 107.0 . . ?
O6 C6 C7 110.7(4) . . ?
O6 C6 C5 113.5(5) . . ?
C7 C6 C5 110.8(4) . . ?
O6 C6 H6 107.1 . . ?
C7 C6 H6 107.1 . . ?
C5 C6 H6 107.1 . . ?
O7 C7 O8 124.3(6) . . ?
O7 C7 C6 125.9(5) . . ?
O8 C7 C6 109.8(4) . . ?
C30 C8 C14 123.5(5) . . ?
C30 C8 C9 119.4(5) . . ?
C14 C8 C9 117.0(5) . . ?
C8 C9 C10 116.6(4) . . ?
C8 C9 C11 110.0(5) . . ?
C10 C9 C11 112.1(4) . . ?
C8 C9 H9 105.7 . . ?
C10 C9 H9 105.7 . . ?
C11 C9 H9 105.7 . . ?
C19 C10 C9 106.5(4) . . ?
C19 C10 C1 110.9(4) . . ?
C9 C10 C1 112.1(4) . . ?
C19 C10 C5 113.4(4) . . ?
C9 C10 C5 114.5(4) . . ?
C1 C10 C5 99.6(4) . . ?
C12 C11 C9 114.3(4) . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 110.6(5) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 108.7(5) . . ?
C12 C13 C17 110.3(5) . . ?
C14 C13 C17 104.7(4) . . ?
C12 C13 C18 109.7(5) . . ?
C14 C13 C18 112.1(5) . . ?
C17 C13 C18 111.3(5) . . ?
C15 C14 C8 125.7(5) . . ?
C15 C14 C13 116.9(5) . . ?
C8 C14 C13 117.4(4) . . ?
C14 C15 C15' 125.7(5) . . ?
C14 C15 C16 117.6(5) . . ?
C15' C15 C16 116.7(5) . . ?
O9 C16 O10 116.8(6) . . ?
O9 C16 C15 124.9(6) . . ?
O10 C16 C15 118.2(5) . . ?
O10 C17 C20 103.9(5) . . ?
O10 C17 C13 109.0(5) . . ?
C20 C17 C13 116.6(5) . . ?
O10 C17 H17 109.0 . . ?
C20 C17 H17 109.0 . . ?
C13 C17 H17 109.0 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 107.4(8) . . ?
C21 C20 C17 126.3(8) . . ?
C22 C20 C17 126.3(7) . . ?
C20 C21 O11 108.5(9) . . ?
C20 C21 H21 125.7 . . ?
O11 C21 H21 125.7 . . ?
C23 C22 C20 106.1(8) . . ?
C23 C22 H22 127.0 . . ?
C20 C22 H22 127.0 . . ?
C22 C23 O11 110.9(8) . . ?
C22 C23 H23 124.6 . . ?
O11 C23 H23 124.6 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 C4 94.2(4) . . ?
C1 C29 H29A 112.9 . . ?
C4 C29 H29A 112.9 . . ?
C1 C29 H29B 112.9 . . ?
C4 C29 H29B 112.9 . . ?
H29A C29 H29B 110.3 . . ?
C8 C30 O12 121.4(5) . . ?
C8 C30 C2 125.2(5) . . ?
O12 C30 C2 113.5(4) . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 O1 124.6(6) . . ?
O2 C32 C33 127.4(6) . . ?
O1 C32 C33 107.9(5) . . ?
C32 C33 C34 109.4(6) . . ?
C32 C33 C35 109.8(6) . . ?
C34 C33 C35 111.2(6) . . ?
C32 C33 H33 108.8 . . ?
C34 C33 H33 108.8 . . ?
C35 C33 H33 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 O4 122.2(6) . . ?
O5 C36 C37 125.2(7) . . ?
O4 C36 C37 112.5(6) . . ?
C38 C37 C39 123.5(9) . . ?
C38 C37 C36 111.1(7) . . ?
C39 C37 C36 113.7(8) . . ?
C38 C37 H37 101.5 . . ?
C39 C37 H37 101.5 . . ?
C36 C37 H37 101.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1' C1' C10' 107.9(4) . . ?
O1' C1' C29' 122.6(4) . . ?
C10' C1' C29' 103.7(4) . . ?
O1' C1' C2' 109.1(4) . . ?
C10' C1' C2' 110.3(4) . . ?
C29' C1' C2' 102.7(4) . . ?
O3' C2' C30' 110.6(4) . . ?
O3' C2' C1' 110.3(4) . . ?
C30' C2' C1' 113.1(4) . . ?
O3' C2' C3' 107.8(4) . . ?
C30' C2' C3' 113.6(4) . . ?
C1' C2' C3' 101.0(4) . . ?
O4' C3' C4' 110.0(4) . . ?
O4' C3' C2' 113.2(4) . . ?
C4' C3' C2' 104.1(4) . . ?
O4' C3' H3' 109.8 . . ?
C4' C3' H3' 109.8 . . ?
C2' C3' H3' 109.8 . . ?
C29' C4' C28' 116.3(5) . . ?
C29' C4' C3' 99.4(4) . . ?
C28' C4' C3' 111.2(4) . . ?
C29' C4' C5' 103.7(4) . . ?
C28' C4' C5' 117.5(5) . . ?
C3' C4' C5' 106.8(4) . . ?
C6' C5' C4' 115.6(5) . . ?
C6' C5' C10' 115.0(4) . . ?
C4' C5' C10' 103.1(4) . . ?
C6' C5' H5' 107.6 . . ?
C4' C5' H5' 107.6 . . ?
C10' C5' H5' 107.6 . . ?
O6' C6' C5' 113.8(5) . . ?
O6' C6' C7' 109.5(5) . . ?
C5' C6' C7' 112.7(5) . . ?
O6' C6' H6' 106.8 . . ?
C5' C6' H6' 106.8 . . ?
C7' C6' H6' 106.8 . . ?
O7' C7' O8' 125.3(7) . . ?
O7' C7' C6' 123.7(7) . . ?
O8' C7' C6' 110.9(5) . . ?
C30' C8' C14' 125.1(5) . . ?
C30' C8' C9' 120.7(5) . . ?
C14' C8' C9' 114.1(5) . . ?
C8' C9' C10' 115.4(4) . . ?
C8' C9' C11' 110.2(4) . . ?
C10' C9' C11' 113.0(4) . . ?
C8' C9' H9' 105.8 . . ?
C10' C9' H9' 105.8 . . ?
C11' C9' H9' 105.8 . . ?
C1' C10' C9' 113.3(4) . . ?
C1' C10' C19' 110.2(4) . . ?
C9' C10' C19' 105.8(4) . . ?
C1' C10' C5' 100.0(4) . . ?
C9' C10' C5' 114.4(4) . . ?
C19' C10' C5' 113.3(4) . . ?
C12' C11' C9' 114.4(4) . . ?
C12' C11' H11C 108.7 . . ?
C9' C11' H11C 108.7 . . ?
C12' C11' H11D 108.7 . . ?
C9' C11' H11D 108.7 . . ?
H11C C11' H11D 107.6 . . ?
C13' C12' C11' 111.4(5) . . ?
C13' C12' H12C 109.4 . . ?
C11' C12' H12C 109.4 . . ?
C13' C12' H12D 109.4 . . ?
C11' C12' H12D 109.4 . . ?
H12C C12' H12D 108.0 . . ?
C12' C13' C14' 108.9(4) . . ?
C12' C13' C17' 111.5(5) . . ?
C14' C13' C17' 103.8(4) . . ?
C12' C13' C18' 109.7(4) . . ?
C14' C13' C18' 110.6(5) . . ?
C17' C13' C18' 112.2(5) . . ?
C15' C14' C8' 124.8(5) . . ?
C15' C14' C13' 117.9(5) . . ?
C8' C14' C13' 117.3(4) . . ?
C14' C15' C15 125.4(5) . . ?
C14' C15' C16' 118.5(5) . . ?
C15 C15' C16' 116.0(5) . . ?
O9' C16' O10' 118.9(5) . . ?
O9' C16' C15' 124.9(6) . . ?
O10' C16' C15' 116.2(5) . . ?
O10' C17' C20' 106.4(5) . . ?
O10' C17' C13' 108.9(5) . . ?
C20' C17' C13' 117.2(5) . . ?
O10' C17' H17' 108.0 . . ?
C20' C17' H17' 108.0 . . ?
C13' C17' H17' 108.0 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C10' C19' H19D 109.5 . . ?
C10' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C10' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C21' C20' C22' 105.7(7) . . ?
C21' C20' C17' 124.7(6) . . ?
C22' C20' C17' 129.5(7) . . ?
C20' C21' O11' 108.8(7) . . ?
C20' C21' H21' 125.6 . . ?
O11' C21' H21' 125.6 . . ?
C23' C22' C20' 109.7(8) . . ?
C23' C22' H22' 125.2 . . ?
C20' C22' H22' 125.2 . . ?
C22' C23' O11' 108.7(7) . . ?
C22' C23' H23' 125.7 . . ?
O11' C23' H23' 125.7 . . ?
C4' C28' H28D 109.5 . . ?
C4' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C4' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C1' C29' C4' 94.1(4) . . ?
C1' C29' H29C 112.9 . . ?
C4' C29' H29C 112.9 . . ?
C1' C29' H29D 112.9 . . ?
C4' C29' H29D 112.9 . . ?
H29C C29' H29D 110.3 . . ?
C8' C30' O12' 126.2(5) . . ?
C8' C30' C2' 124.9(4) . . ?
O12' C30' C2' 108.8(4) . . ?
O8' C31' H31D 109.5 . . ?
O8' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
O8' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
O2' C32' O1' 123.5(6) . . ?
O2' C32' C33' 125.0(6) . . ?
O1' C32' C33' 111.4(5) . . ?
C35' C33' C32' 110.9(6) . . ?
C35' C33' C34' 113.0(7) . . ?
C32' C33' C34' 108.5(6) . . ?
C35' C33' H33' 108.1 . . ?
C32' C33' H33' 108.1 . . ?
C34' C33' H33' 108.1 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33' C35' H35D 109.5 . . ?
C33' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C33' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
O5' C36' O4' 124.2(6) . . ?
O5' C36' C37' 125.0(6) . . ?
O4' C36' C37' 110.8(5) . . ?
C38' C37' C39' 112.7(7) . . ?
C38' C37' C36' 114.4(5) . . ?
C39' C37' C36' 108.4(7) . . ?
C38' C37' H37' 107.0 . . ?
C39' C37' H37' 107.0 . . ?
C36' C37' H37' 107.0 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37' C39' H39D 109.5 . . ?
C37' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C32 O1 C1 121.9(4) . . ?
C2 O3 H3A 109.5 . . ?
C36 O4 C3 120.0(5) . . ?
C6 O6 H6A 109.5 . . ?
C7 O8 C31 117.3(5) . . ?
C16 O10 C17 118.7(4) . . ?
C23 O11 C21 107.1(7) . . ?
C30 O12 H12 109.5 . . ?
C32' O1' C1' 123.7(4) . . ?
C2' O3' H3'1 109.5 . . ?
C36' O4' C3' 118.7(4) . . ?
C6' O6' H6'1 109.5 . . ?
C7' O8' C31' 115.3(7) . . ?
C16' O10' C17' 118.9(4) . . ?
C23' O11' C21' 107.1(7) . . ?
C30' O12' H12' 109.5 . . ?
Cl6 C41 Cl5 110.9(6) . . ?
Cl6 C41 Cl4 108.3(6) . . ?
Cl5 C41 Cl4 108.1(6) . . ?
Cl6 C41 H41A 109.9 . . ?
Cl5 C41 H41A 109.9 . . ?
Cl4 C41 H41A 109.9 . . ?
Cl6' C41' Cl5' 111.0(9) . . ?
Cl6' C41' Cl4' 110.5(9) . . ?
Cl5' C41' Cl4' 112.2(9) . . ?
Cl6' C41' H41B 107.7 . . ?
Cl5' C41' H41B 107.7 . . ?
Cl4' C41' H41B 107.7 . . ?
Cl1 C40 Cl2 112.4(4) . . ?
Cl1 C40 Cl3 108.9(4) . . ?
Cl2 C40 Cl3 109.7(3) . . ?
Cl1 C40 H40 108.6 . . ?
Cl2 C40 H40 108.6 . . ?
Cl3 C40 H40 108.6 . . ?
Cl11 C43 Cl12 113.9(8) . . ?
Cl11 C43 Cl10 110.3(10) . . ?
Cl12 C43 Cl10 106.6(7) . . ?
Cl11 C43 H43 108.6 . . ?
Cl12 C43 H43 108.6 . . ?
Cl10 C43 H43 108.6 . . ?
Cl9 C42 Cl8 111.6(9) . . ?
Cl9 C42 Cl7 111.2(9) . . ?
Cl8 C42 Cl7 109.2(9) . . ?
Cl9 C42 H42A 108.2 . . ?
Cl8 C42 H42A 108.2 . . ?
Cl7 C42 H42A 108.2 . . ?
Cl9 C42 H42' 121.1 . . ?
Cl8 C42 H42' 108.6 . . ?
Cl7 C42 H42' 93.4 . . ?
H42A C42 H42' 16.1 . . ?
Cl7' C42' Cl9' 109.4(8) . . ?
Cl7' C42' Cl8' 111.9(9) . . ?
Cl9' C42' Cl8' 109.6(9) . . ?
Cl7' C42' H42' 108.0 . . ?
Cl9' C42' H42' 108.1 . . ?
Cl8' C42' H42' 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O3 -46.9(5) . . . . ?
C29 C1 C2 O3 82.0(5) . . . . ?
C10 C1 C2 O3 -168.7(4) . . . . ?
O1 C1 C2 C30 76.3(5) . . . . ?
C29 C1 C2 C30 -154.8(4) . . . . ?
C10 C1 C2 C30 -45.5(6) . . . . ?
O1 C1 C2 C3 -159.5(4) . . . . ?
C29 C1 C2 C3 -30.6(5) . . . . ?
C10 C1 C2 C3 78.7(5) . . . . ?
O3 C2 C3 O4 120.1(5) . . . . ?
C30 C2 C3 O4 -1.1(6) . . . . ?
C1 C2 C3 O4 -124.4(5) . . . . ?
O3 C2 C3 C4 -122.2(5) . . . . ?
C30 C2 C3 C4 116.7(5) . . . . ?
C1 C2 C3 C4 -6.7(5) . . . . ?
O4 C3 C4 C28 -73.3(6) . . . . ?
C2 C3 C4 C28 163.7(5) . . . . ?
O4 C3 C4 C29 164.3(4) . . . . ?
C2 C3 C4 C29 41.3(5) . . . . ?
O4 C3 C4 C5 57.2(5) . . . . ?
C2 C3 C4 C5 -65.8(5) . . . . ?
C28 C4 C5 C6 -28.1(7) . . . . ?
C3 C4 C5 C6 -153.9(5) . . . . ?
C29 C4 C5 C6 101.8(5) . . . . ?
C28 C4 C5 C10 -156.1(5) . . . . ?
C3 C4 C5 C10 78.0(5) . . . . ?
C29 C4 C5 C10 -26.2(5) . . . . ?
C4 C5 C6 O6 -43.5(7) . . . . ?
C10 C5 C6 O6 78.6(6) . . . . ?
C4 C5 C6 C7 81.9(6) . . . . ?
C10 C5 C6 C7 -156.0(5) . . . . ?
O6 C6 C7 O7 7.0(8) . . . . ?
C5 C6 C7 O7 -119.9(6) . . . . ?
O6 C6 C7 O8 -172.8(5) . . . . ?
C5 C6 C7 O8 60.3(6) . . . . ?
C30 C8 C9 C10 1.6(7) . . . . ?
C14 C8 C9 C10 -176.7(5) . . . . ?
C30 C8 C9 C11 130.7(5) . . . . ?
C14 C8 C9 C11 -47.6(6) . . . . ?
C8 C9 C10 C19 -156.0(5) . . . . ?
C11 C9 C10 C19 75.9(6) . . . . ?
C8 C9 C10 C1 -34.6(7) . . . . ?
C11 C9 C10 C1 -162.7(5) . . . . ?
C8 C9 C10 C5 77.9(6) . . . . ?
C11 C9 C10 C5 -50.2(6) . . . . ?
O1 C1 C10 C19 57.5(5) . . . . ?
C29 C1 C10 C19 -77.2(5) . . . . ?
C2 C1 C10 C19 174.3(4) . . . . ?
O1 C1 C10 C9 -61.4(6) . . . . ?
C29 C1 C10 C9 163.9(4) . . . . ?
C2 C1 C10 C9 55.5(6) . . . . ?
O1 C1 C10 C5 177.1(4) . . . . ?
C29 C1 C10 C5 42.5(5) . . . . ?
C2 C1 C10 C5 -66.0(5) . . . . ?
C6 C5 C10 C19 -19.2(7) . . . . ?
C4 C5 C10 C19 108.6(5) . . . . ?
C6 C5 C10 C9 103.3(5) . . . . ?
C4 C5 C10 C9 -128.9(5) . . . . ?
C6 C5 C10 C1 -137.0(5) . . . . ?
C4 C5 C10 C1 -9.2(5) . . . . ?
C8 C9 C11 C12 2.6(6) . . . . ?
C10 C9 C11 C12 134.1(5) . . . . ?
C9 C11 C12 C13 49.8(7) . . . . ?
C11 C12 C13 C14 -59.1(6) . . . . ?
C11 C12 C13 C17 -173.4(5) . . . . ?
C11 C12 C13 C18 63.7(7) . . . . ?
C30 C8 C14 C15 43.0(9) . . . . ?
C9 C8 C14 C15 -138.8(6) . . . . ?
C30 C8 C14 C13 -139.5(5) . . . . ?
C9 C8 C14 C13 38.7(7) . . . . ?
C12 C13 C14 C15 -166.1(5) . . . . ?
C17 C13 C14 C15 -48.2(6) . . . . ?
C18 C13 C14 C15 72.6(6) . . . . ?
C12 C13 C14 C8 16.2(7) . . . . ?
C17 C13 C14 C8 134.0(5) . . . . ?
C18 C13 C14 C8 -105.2(5) . . . . ?
C8 C14 C15 C15' 3.5(9) . . . . ?
C13 C14 C15 C15' -174.1(5) . . . . ?
C8 C14 C15 C16 -178.8(5) . . . . ?
C13 C14 C15 C16 3.7(8) . . . . ?
C14 C15 C16 O9 -151.6(6) . . . . ?
C15' C15 C16 O9 26.4(9) . . . . ?
C14 C15 C16 O10 30.6(8) . . . . ?
C15' C15 C16 O10 -151.5(5) . . . . ?
C12 C13 C17 O10 178.8(5) . . . . ?
C14 C13 C17 O10 62.0(6) . . . . ?
C18 C13 C17 O10 -59.3(6) . . . . ?
C12 C13 C17 C20 -64.0(7) . . . . ?
C14 C13 C17 C20 179.2(6) . . . . ?
C18 C13 C17 C20 57.9(7) . . . . ?
O10 C17 C20 C21 -148.2(7) . . . . ?
C13 C17 C20 C21 91.8(9) . . . . ?
O10 C17 C20 C22 32.4(9) . . . . ?
C13 C17 C20 C22 -87.6(8) . . . . ?
C22 C20 C21 O11 -0.3(9) . . . . ?
C17 C20 C21 O11 -179.8(6) . . . . ?
C21 C20 C22 C23 -1.1(10) . . . . ?
C17 C20 C22 C23 178.4(7) . . . . ?
C20 C22 C23 O11 2.1(10) . . . . ?
O1 C1 C29 C4 172.5(5) . . . . ?
C10 C1 C29 C4 -58.3(5) . . . . ?
C2 C1 C29 C4 55.3(5) . . . . ?
C28 C4 C29 C1 -178.0(5) . . . . ?
C3 C4 C29 C1 -59.0(5) . . . . ?
C5 C4 C29 C1 50.4(5) . . . . ?
C14 C8 C30 O12 6.1(8) . . . . ?
C9 C8 C30 O12 -172.1(5) . . . . ?
C14 C8 C30 C2 -172.4(5) . . . . ?
C9 C8 C30 C2 9.4(8) . . . . ?
O3 C2 C30 C8 137.5(5) . . . . ?
C1 C2 C30 C8 13.9(7) . . . . ?
C3 C2 C30 C8 -103.0(6) . . . . ?
O3 C2 C30 O12 -41.1(6) . . . . ?
C1 C2 C30 O12 -164.8(4) . . . . ?
C3 C2 C30 O12 78.4(6) . . . . ?
O2 C32 C33 C34 -106.7(8) . . . . ?
O1 C32 C33 C34 71.2(7) . . . . ?
O2 C32 C33 C35 15.6(10) . . . . ?
O1 C32 C33 C35 -166.4(6) . . . . ?
O5 C36 C37 C38 116.1(10) . . . . ?
O4 C36 C37 C38 -59.8(10) . . . . ?
O5 C36 C37 C39 -28.6(13) . . . . ?
O4 C36 C37 C39 155.6(8) . . . . ?
O1' C1' C2' O3' -50.0(6) . . . . ?
C10' C1' C2' O3' -168.4(4) . . . . ?
C29' C1' C2' O3' 81.5(5) . . . . ?
O1' C1' C2' C30' 74.5(6) . . . . ?
C10' C1' C2' C30' -43.9(6) . . . . ?
C29' C1' C2' C30' -154.0(5) . . . . ?
O1' C1' C2' C3' -163.8(4) . . . . ?
C10' C1' C2' C3' 77.8(5) . . . . ?
C29' C1' C2' C3' -32.3(5) . . . . ?
O3' C2' C3' O4' 120.0(4) . . . . ?
C30' C2' C3' O4' -2.9(6) . . . . ?
C1' C2' C3' O4' -124.3(4) . . . . ?
O3' C2' C3' C4' -120.5(4) . . . . ?
C30' C2' C3' C4' 116.6(5) . . . . ?
C1' C2' C3' C4' -4.8(5) . . . . ?
O4' C3' C4' C29' 161.5(4) . . . . ?
C2' C3' C4' C29' 39.9(5) . . . . ?
O4' C3' C4' C28' -75.4(6) . . . . ?
C2' C3' C4' C28' 163.0(5) . . . . ?
O4' C3' C4' C5' 54.0(6) . . . . ?
C2' C3' C4' C5' -67.6(5) . . . . ?
C29' C4' C5' C6' 98.2(5) . . . . ?
C28' C4' C5' C6' -31.7(7) . . . . ?
C3' C4' C5' C6' -157.3(5) . . . . ?
C29' C4' C5' C10' -28.2(5) . . . . ?
C28' C4' C5' C10' -158.0(5) . . . . ?
C3' C4' C5' C10' 76.3(5) . . . . ?
C4' C5' C6' O6' -50.2(7) . . . . ?
C10' C5' C6' O6' 69.9(6) . . . . ?
C4' C5' C6' C7' 75.3(7) . . . . ?
C10' C5' C6' C7' -164.6(5) . . . . ?
O6' C6' C7' O7' -7.4(8) . . . . ?
C5' C6' C7' O7' -135.2(6) . . . . ?
O6' C6' C7' O8' 175.2(5) . . . . ?
C5' C6' C7' O8' 47.4(7) . . . . ?
C30' C8' C9' C10' -0.4(8) . . . . ?
C14' C8' C9' C10' 178.3(5) . . . . ?
C30' C8' C9' C11' 129.1(6) . . . . ?
C14' C8' C9' C11' -52.2(7) . . . . ?
O1' C1' C10' C9' -65.1(5) . . . . ?
C29' C1' C10' C9' 163.5(4) . . . . ?
C2' C1' C10' C9' 54.0(6) . . . . ?
O1' C1' C10' C19' 53.2(5) . . . . ?
C29' C1' C10' C19' -78.3(5) . . . . ?
C2' C1' C10' C19' 172.3(4) . . . . ?
O1' C1' C10' C5' 172.7(4) . . . . ?
C29' C1' C10' C5' 41.3(5) . . . . ?
C2' C1' C10' C5' -68.2(5) . . . . ?
C8' C9' C10' C1' -32.7(6) . . . . ?
C11' C9' C10' C1' -160.7(4) . . . . ?
C8' C9' C10' C19' -153.4(5) . . . . ?
C11' C9' C10' C19' 78.5(6) . . . . ?
C8' C9' C10' C5' 81.1(6) . . . . ?
C11' C9' C10' C5' -47.0(6) . . . . ?
C6' C5' C10' C1' -134.2(5) . . . . ?
C4' C5' C10' C1' -7.5(5) . . . . ?
C6' C5' C10' C9' 104.4(5) . . . . ?
C4' C5' C10' C9' -128.9(4) . . . . ?
C6' C5' C10' C19' -17.0(7) . . . . ?
C4' C5' C10' C19' 109.7(5) . . . . ?
C8' C9' C11' C12' 8.9(7) . . . . ?
C10' C9' C11' C12' 139.6(5) . . . . ?
C9' C11' C12' C13' 46.2(7) . . . . ?
C11' C12' C13' C14' -59.0(6) . . . . ?
C11' C12' C13' C17' -172.9(5) . . . . ?
C11' C12' C13' C18' 62.2(6) . . . . ?
C30' C8' C14' C15' 40.6(9) . . . . ?
C9' C8' C14' C15' -138.0(5) . . . . ?
C30' C8' C14' C13' -141.4(6) . . . . ?
C9' C8' C14' C13' 39.9(7) . . . . ?
C12' C13' C14' C15' -165.7(5) . . . . ?
C17' C13' C14' C15' -46.8(6) . . . . ?
C18' C13' C14' C15' 73.7(6) . . . . ?
C12' C13' C14' C8' 16.2(7) . . . . ?
C17' C13' C14' C8' 135.1(5) . . . . ?
C18' C13' C14' C8' -104.4(5) . . . . ?
C8' C14' C15' C15 4.7(9) . . . . ?
C13' C14' C15' C15 -173.2(5) . . . . ?
C8' C14' C15' C16' 180.0(5) . . . . ?
C13' C14' C15' C16' 2.0(7) . . . . ?
C14 C15 C15' C14' -137.6(6) . . . . ?
C16 C15 C15' C14' 44.7(8) . . . . ?
C14 C15 C15' C16' 47.1(8) . . . . ?
C16 C15 C15' C16' -130.7(5) . . . . ?
C14' C15' C16' O9' -151.8(6) . . . . ?
C15 C15' C16' O9' 23.9(8) . . . . ?
C14' C15' C16' O10' 28.7(7) . . . . ?
C15 C15' C16' O10' -155.6(5) . . . . ?
C12' C13' C17' O10' -178.8(4) . . . . ?
C14' C13' C17' O10' 64.2(6) . . . . ?
C18' C13' C17' O10' -55.3(6) . . . . ?
C12' C13' C17' C20' -58.0(7) . . . . ?
C14' C13' C17' C20' -175.1(5) . . . . ?
C18' C13' C17' C20' 65.5(7) . . . . ?
O10' C17' C20' C21' -129.2(7) . . . . ?
C13' C17' C20' C21' 108.7(7) . . . . ?
O10' C17' C20' C22' 51.6(8) . . . . ?
C13' C17' C20' C22' -70.5(9) . . . . ?
C22' C20' C21' O11' 1.4(8) . . . . ?
C17' C20' C21' O11' -178.0(6) . . . . ?
C21' C20' C22' C23' -0.5(9) . . . . ?
C17' C20' C22' C23' 178.9(7) . . . . ?
C20' C22' C23' O11' -0.6(9) . . . . ?
O1' C1' C29' C4' 179.5(4) . . . . ?
C10' C1' C29' C4' -58.3(4) . . . . ?
C2' C1' C29' C4' 56.6(5) . . . . ?
C28' C4' C29' C1' -177.7(4) . . . . ?
C3' C4' C29' C1' -58.3(4) . . . . ?
C5' C4' C29' C1' 51.7(5) . . . . ?
C14' C8' C30' O12' 10.8(10) . . . . ?
C9' C8' C30' O12' -170.6(5) . . . . ?
C14' C8' C30' C2' -167.8(5) . . . . ?
C9' C8' C30' C2' 10.7(9) . . . . ?
O3' C2' C30' C8' 136.6(6) . . . . ?
C1' C2' C30' C8' 12.3(8) . . . . ?
C3' C2' C30' C8' -102.0(6) . . . . ?
O3' C2' C30' O12' -42.2(6) . . . . ?
C1' C2' C30' O12' -166.5(4) . . . . ?
C3' C2' C30' O12' 79.1(5) . . . . ?
O2' C32' C33' C35' -10.7(9) . . . . ?
O1' C32' C33' C35' 169.4(6) . . . . ?
O2' C32' C33' C34' 113.9(7) . . . . ?
O1' C32' C33' C34' -65.9(7) . . . . ?
O5' C36' C37' C38' 151.2(8) . . . . ?
O4' C36' C37' C38' -29.5(9) . . . . ?
O5' C36' C37' C39' -82.2(10) . . . . ?
O4' C36' C37' C39' 97.1(7) . . . . ?
O2 C32 O1 C1 8.6(9) . . . . ?
C33 C32 O1 C1 -169.4(5) . . . . ?
C29 C1 O1 C32 25.6(8) . . . . ?
C10 C1 O1 C32 -99.4(6) . . . . ?
C2 C1 O1 C32 141.4(5) . . . . ?
O5 C36 O4 C3 12.8(10) . . . . ?
C37 C36 O4 C3 -171.2(6) . . . . ?
C4 C3 O4 C36 157.3(5) . . . . ?
C2 C3 O4 C36 -87.3(6) . . . . ?
O7 C7 O8 C31 2.5(9) . . . . ?
C6 C7 O8 C31 -177.7(6) . . . . ?
O9 C16 O10 C17 168.4(5) . . . . ?
C15 C16 O10 C17 -13.5(8) . . . . ?
C20 C17 O10 C16 -158.7(5) . . . . ?
C13 C17 O10 C16 -33.7(7) . . . . ?
C22 C23 O11 C21 -2.3(10) . . . . ?
C20 C21 O11 C23 1.6(9) . . . . ?
O2' C32' O1' C1' 1.7(8) . . . . ?
C33' C32' O1' C1' -178.5(4) . . . . ?
C10' C1' O1' C32' -144.7(5) . . . . ?
C29' C1' O1' C32' -24.5(7) . . . . ?
C2' C1' O1' C32' 95.4(5) . . . . ?
O5' C36' O4' C3' -2.2(10) . . . . ?
C37' C36' O4' C3' 178.5(5) . . . . ?
C4' C3' O4' C36' 143.8(5) . . . . ?
C2' C3' O4' C36' -100.2(6) . . . . ?
O7' C7' O8' C31' -4.8(10) . . . . ?
C6' C7' O8' C31' 172.6(6) . . . . ?
O9' C16' O10' C17' 172.5(5) . . . . ?
C15' C16' O10' C17' -7.9(7) . . . . ?
C20' C17' O10' C16' -166.4(5) . . . . ?
C13' C17' O10' C16' -39.3(7) . . . . ?
C22' C23' O11' C21' 1.4(9) . . . . ?
C20' C21' O11' C23' -1.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12' H12' O12 0.84 1.96 2.761(5) 160.3 .
O6' H6'1 O6 0.84 2.10 2.874(5) 152.2 2_654
O3' H3'1 O10 0.84 2.33 3.137(6) 161.0 .
O12 H12 O3 0.84 2.26 2.676(6) 111.0 .
O12 H12 O5 0.84 2.23 2.786(6) 124.0 .
O6 H6A O2' 0.84 1.95 2.715(6) 151.6 3_755

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.087



# start Validation Reply Form
_vrf_PLAT411_exp_9107            
;
PROBLEM: Short Inter H...H Contact  H23'   ..  H42A    ..       1.37 Ang.  
RESPONSE: There are lots of disorder chloroform molecules in the crystalline lattice.
;
_vrf_PLAT020_exp_9107            
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.121 Report
RESPONSE: There are lots of disorder chloroform molecules in the crystalline lattice.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sl-f
_database_code_depnum_ccdc_archive 'CCDC 1818983'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77.37 H93.10 N4 O24'
_chemical_formula_weight         1463.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.54064(16)
_cell_length_b                   14.6009(3)
_cell_length_c                   14.9312(2)
_cell_angle_alpha                62.0192(18)
_cell_angle_beta                 84.9082(13)
_cell_angle_gamma                68.8864(16)
_cell_volume                     1884.09(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    59982
_cell_measurement_theta_min      3.6620
_cell_measurement_theta_max      71.7330

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             777
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69370
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         67.07
_reflns_number_total             12974
_reflns_number_gt                12854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0845P)²+1.2835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0066(8)
_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   0.05(12)
_refine_ls_number_reflns         12974
_refine_ls_number_parameters     980
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
O1 O 0.86296(19) 0.25828(16) 0.35362(14) 0.0289(4) Uani 1 1 d . . .
O2 O 1.0604(2) 0.1407(2) 0.33613(18) 0.0423(5) Uani 1 1 d . . .
O3 O 0.90690(18) 0.38564(14) 0.42431(14) 0.0252(4) Uani 1 1 d . . .
H3A H 0.8535 0.4503 0.4008 0.038 Uiso 1 1 calc R . .
O4 O 0.79894(17) 0.27048(14) 0.66730(13) 0.0207(4) Uani 1 1 d . . .
O5 O 0.90113(19) 0.36347(16) 0.70207(15) 0.0286(4) Uani 1 1 d . . .
O6 O 1.0220(3) -0.09588(17) 0.66314(17) 0.0422(5) Uani 1 1 d . . .
H6 H 1.0148 -0.1457 0.6552 0.063 Uiso 1 1 calc R . .
O7 O 0.8166(4) -0.0361(2) 0.84615(19) 0.0632(8) Uani 1 1 d . A .
O9 O 0.3319(2) 0.52265(17) 0.66378(15) 0.0365(5) Uani 1 1 d . . .
O10 O 0.38593(19) 0.34550(14) 0.72262(13) 0.0241(4) Uani 1 1 d . . .
O11 O 0.3405(3) 0.0219(2) 0.92683(19) 0.0560(7) Uani 1 1 d . B .
O12 O 0.64367(18) 0.47839(15) 0.41454(14) 0.0262(4) Uani 1 1 d . B .
C1 C 0.8828(2) 0.2132(2) 0.46216(19) 0.0212(5) Uani 1 1 d . . .
C2 C 0.8379(2) 0.3133(2) 0.48473(19) 0.0199(5) Uani 1 1 d . B .
C3 C 0.8981(2) 0.25462(19) 0.59748(19) 0.0190(5) Uani 1 1 d . . .
H3B H 0.9680 0.2830 0.6006 0.023 Uiso 1 1 calc R . .
C4 C 0.9689(3) 0.1306(2) 0.6257(2) 0.0228(5) Uani 1 1 d . . .
C5 C 0.8543(3) 0.0849(2) 0.6320(2) 0.0256(5) Uani 1 1 d . . .
H5A H 0.7812 0.1166 0.6660 0.031 Uiso 1 1 calc R . .
C6 C 0.8979(4) -0.0420(2) 0.6924(2) 0.0372(7) Uani 1 1 d . A .
H6B H 0.8274 -0.0614 0.6745 0.045 Uiso 1 1 calc R . .
C7 C 0.9002(6) -0.0809(3) 0.8067(3) 0.0664(12) Uani 1 1 d . . .
O8A O 1.0422(11) -0.1783(8) 0.8589(7) 0.057(2) Uani 0.495(9) 1 d P A 1
C31A C 1.0546(14) -0.2133(6) 0.9633(6) 0.0664(12) Uani 0.495(9) 1 d P A 1
H31A H 1.1413 -0.2723 0.9935 0.100 Uiso 0.495(9) 1 calc PR A 1
H31B H 0.9825 -0.2398 0.9942 0.100 Uiso 0.495(9) 1 calc PR A 1
H31C H 1.0484 -0.1521 0.9741 0.100 Uiso 0.495(9) 1 calc PR A 1
O8B O 0.9757(11) -0.1744(8) 0.8538(7) 0.055(2) Uani 0.505(9) 1 d P A 2
C31B C 0.9804(14) -0.2294(6) 0.9672(6) 0.0664(12) Uani 0.505(9) 1 d P A 2
H31D H 1.0446 -0.3046 0.9950 0.100 Uiso 0.505(9) 1 calc PR A 2
H31E H 0.8914 -0.2298 0.9871 0.100 Uiso 0.505(9) 1 calc PR A 2
H31F H 1.0082 -0.1894 0.9925 0.100 Uiso 0.505(9) 1 calc PR A 2
C8 C 0.5953(2) 0.31096(19) 0.50596(18) 0.0185(5) Uani 1 1 d . B .
C9 C 0.6420(3) 0.2059(3) 0.4950(3) 0.0395(8) Uani 1 1 d . . .
C11A C 0.5736(5) 0.1149(4) 0.5853(4) 0.0216(15) Uani 0.524(10) 1 d P B 1
H11A H 0.5531 0.0741 0.5562 0.026 Uiso 0.524(10) 1 calc PR B 1
H11B H 0.6431 0.0614 0.6420 0.026 Uiso 0.524(10) 1 calc PR B 1
C12A C 0.4884(10) 0.1476(5) 0.6132(5) 0.0226(14) Uani 0.524(10) 1 d P B 1
H108 H 0.5090 0.1004 0.6862 0.027 Uiso 0.524(10) 1 calc PR B 1
H106 H 0.4213 0.1272 0.5938 0.027 Uiso 0.524(10) 1 calc PR B 1
C11B C 0.5374(5) 0.1623(4) 0.5114(5) 0.0184(16) Uani 0.476(10) 1 d P B 2
H104 H 0.5838 0.0828 0.5367 0.022 Uiso 0.476(10) 1 calc PR B 2
H102 H 0.4941 0.1908 0.4441 0.022 Uiso 0.476(10) 1 calc PR B 2
C12B C 0.4203(8) 0.1746(5) 0.5780(6) 0.0179(14) Uani 0.476(10) 1 d P B 2
H107 H 0.3367 0.1890 0.5429 0.021 Uiso 0.476(10) 1 calc PR B 2
H105 H 0.4396 0.1053 0.6409 0.021 Uiso 0.476(10) 1 calc PR B 2
C13 C 0.3990(3) 0.2686(2) 0.6034(2) 0.0269(6) Uani 1 1 d . . .
C14 C 0.4769(2) 0.34426(19) 0.54379(17) 0.0176(5) Uani 1 1 d . B .
C15 C 0.4177(2) 0.45286(19) 0.54353(18) 0.0171(5) Uani 1 1 d . . .
C16 C 0.3782(3) 0.4461(2) 0.64563(19) 0.0199(5) Uani 1 1 d . B .
C17 C 0.4291(3) 0.2433(2) 0.7142(2) 0.0251(5) Uani 1 1 d . B .
H17A H 0.5282 0.2068 0.7317 0.030 Uiso 1 1 calc R . .
C18 C 0.2465(4) 0.3255(3) 0.5692(2) 0.0432(8) Uani 1 1 d . B .
H18A H 0.2135 0.3965 0.5680 0.065 Uiso 1 1 calc R . .
H18B H 0.1989 0.2800 0.6158 0.065 Uiso 1 1 calc R . .
H18C H 0.2310 0.3357 0.5021 0.065 Uiso 1 1 calc R . .
C20 C 0.3637(3) 0.1715(2) 0.7945(2) 0.0279(6) Uani 1 1 d . . .
C21 C 0.4292(4) 0.0629(3) 0.8642(2) 0.0429(8) Uani 1 1 d . B .
H21A H 0.5217 0.0227 0.8680 0.051 Uiso 1 1 calc R . .
C22 C 0.2252(3) 0.1987(2) 0.8164(2) 0.0284(6) Uani 1 1 d . B .
H22A H 0.1554 0.2675 0.7821 0.034 Uiso 1 1 calc R . .
C23 C 0.2127(4) 0.1083(3) 0.8948(2) 0.0379(7) Uani 1 1 d . . .
H23A H 0.1319 0.1035 0.9235 0.045 Uiso 1 1 calc R B .
C28 C 1.0732(3) 0.0673(2) 0.7175(2) 0.0339(6) Uani 1 1 d . . .
H28A H 1.1388 0.1026 0.7053 0.051 Uiso 1 1 calc R . .
H28B H 1.1191 -0.0078 0.7292 0.051 Uiso 1 1 calc R . .
H28C H 1.0280 0.0671 0.7763 0.051 Uiso 1 1 calc R . .
C29 C 1.0241(3) 0.1432(2) 0.5230(2) 0.0229(5) Uani 1 1 d . . .
H29A H 1.0864 0.1833 0.5021 0.027 Uiso 1 1 calc R . .
H29B H 1.0657 0.0727 0.5220 0.027 Uiso 1 1 calc R . .
C30 C 0.6837(2) 0.3777(2) 0.46470(18) 0.0202(5) Uani 1 1 d . . .
C32 C 0.8155(3) 0.3220(2) 0.71838(19) 0.0214(5) Uani 1 1 d . . .
C33 C 0.7152(3) 0.3189(2) 0.7977(2) 0.0255(5) Uani 1 1 d . . .
H33A H 0.6245 0.3407 0.7659 0.031 Uiso 1 1 calc R . .
C34 C 0.7548(4) 0.1995(3) 0.8842(2) 0.0397(7) Uani 1 1 d . . .
H34A H 0.7585 0.1508 0.8568 0.060 Uiso 1 1 calc R . .
H34B H 0.6880 0.1958 0.9326 0.060 Uiso 1 1 calc R . .
H34C H 0.8427 0.1769 0.9174 0.060 Uiso 1 1 calc R . .
C35 C 0.7075(4) 0.3994(3) 0.8366(2) 0.0393(7) Uani 1 1 d . . .
H35A H 0.6828 0.4732 0.7805 0.059 Uiso 1 1 calc R . .
H35B H 0.7948 0.3784 0.8697 0.059 Uiso 1 1 calc R . .
H35C H 0.6399 0.3976 0.8843 0.059 Uiso 1 1 calc R . .
C36 C 0.9544(3) 0.2173(2) 0.3002(2) 0.0304(6) Uani 1 1 d . . .
C37 C 0.9001(4) 0.2762(3) 0.1891(2) 0.0430(8) Uani 1 1 d . . .
H37A H 0.8270 0.3480 0.1722 0.052 Uiso 1 1 calc R . .
C38 C 1.0139(8) 0.2927(10) 0.1218(4) 0.128(5) Uani 0.96(3) 1 d P . .
H10A H 0.9782 0.3300 0.0516 0.191 Uiso 0.96(16) 1 calc PR . .
H10B H 1.0832 0.2216 0.1374 0.191 Uiso 1.0(2) 1 calc PR . .
H10C H 1.0527 0.3369 0.1334 0.191 Uiso 0.96(19) 1 calc PR . .
C39 C 0.8461(9) 0.2021(5) 0.1714(5) 0.112(3) Uani 1 1 d . . .
H39A H 0.7727 0.1906 0.2129 0.168 Uiso 1 1 calc R . .
H39B H 0.9182 0.1317 0.1891 0.168 Uiso 1 1 calc R . .
H39C H 0.8132 0.2370 0.1009 0.168 Uiso 1 1 calc R . .
O1' O 0.5892(2) 0.74535(16) 0.64909(14) 0.0269(4) Uani 1 1 d . . .
O2' O 0.6722(3) 0.8594(2) 0.66463(18) 0.0580(8) Uani 1 1 d . . .
O3' O 0.77453(18) 0.61861(15) 0.57700(13) 0.0236(4) Uani 1 1 d . . .
H3'A H 0.7798 0.5538 0.6018 0.035 Uiso 1 1 calc R . .
O4' O 0.61015(16) 0.73114(13) 0.33596(12) 0.0188(3) Uani 1 1 d . . .
O5' O 0.81494(19) 0.64583(17) 0.29674(16) 0.0299(4) Uani 1 1 d . . .
O6' O 0.4578(2) 1.10010(16) 0.33334(17) 0.0350(5) Uani 1 1 d . . .
H6'A H 0.4172 1.1673 0.2992 0.052 Uiso 1 1 calc R . .
O7' O 0.3500(2) 1.02649(17) 0.16357(16) 0.0360(5) Uani 1 1 d . . .
O8' O 0.4025(3) 1.17222(18) 0.13740(18) 0.0450(6) Uani 1 1 d . . .
O9' O 0.3852(2) 0.48052(16) 0.34188(15) 0.0342(5) Uani 1 1 d . B .
O10' O 0.28068(18) 0.65898(14) 0.28017(13) 0.0241(4) Uani 1 1 d . B .
O11' O -0.0027(2) 0.99864(17) 0.06867(16) 0.0383(5) Uani 1 1 d . B .
O12' O 0.60241(19) 0.52420(15) 0.58803(14) 0.0269(4) Uani 1 1 d . B .
C1' C 0.5869(3) 0.7913(2) 0.54037(19) 0.0212(5) Uani 1 1 d . . .
C2' C 0.6475(2) 0.6899(2) 0.51852(18) 0.0183(5) Uani 1 1 d . B .
C3' C 0.6749(2) 0.75006(19) 0.40347(18) 0.0175(5) Uani 1 1 d . . .
H3'B H 0.7738 0.7236 0.3991 0.021 Uiso 1 1 calc R . .
C4' C 0.6256(2) 0.87390(19) 0.37493(19) 0.0192(5) Uani 1 1 d . . .
C5' C 0.4667(3) 0.9160(2) 0.3728(2) 0.0219(5) Uani 1 1 d . . .
H5'A H 0.4340 0.8814 0.3418 0.026 Uiso 1 1 calc R . .
C6' C 0.3948(3) 1.0421(2) 0.3102(2) 0.0292(6) Uani 1 1 d . . .
H6'B H 0.3017 1.0606 0.3304 0.035 Uiso 1 1 calc R . .
C7' C 0.3825(3) 1.0770(2) 0.1969(2) 0.0303(6) Uani 1 1 d . . .
C8' C 0.4072(2) 0.69168(19) 0.49996(17) 0.0178(5) Uani 1 1 d . B .
C9' C 0.3491(3) 0.7931(2) 0.5167(2) 0.0294(6) Uani 1 1 d . . .
H9'A H 0.3549 0.7600 0.5912 0.035 Uiso 1 1 calc R . .
C10' C 0.4395(3) 0.8644(2) 0.4881(2) 0.0231(5) Uani 1 1 d . . .
C11C C 0.2005(4) 0.8463(3) 0.4881(3) 0.0501(9) Uani 1 1 d . . .
H103 H 0.1553 0.8025 0.5411 0.060 Uiso 1 1 calc R . .
H101 H 0.1692 0.9194 0.4840 0.060 Uiso 1 1 calc R . .
C12C C 0.1605(4) 0.8580(3) 0.3906(3) 0.0538(9) Uani 1 1 d . . .
H12D H 0.2077 0.8997 0.3376 0.065 Uiso 1 1 calc R . .
H12E H 0.0631 0.8996 0.3730 0.065 Uiso 1 1 calc R . .
C13' C 0.1953(3) 0.7417(2) 0.3955(2) 0.0273(6) Uani 1 1 d . B .
C14' C 0.3314(2) 0.66128(18) 0.45931(18) 0.0178(5) Uani 1 1 d . . .
C15' C 0.3776(2) 0.55343(19) 0.45864(18) 0.0161(4) Uani 1 1 d . B .
C16' C 0.3530(3) 0.5592(2) 0.35770(19) 0.0217(5) Uani 1 1 d . . .
C17' C 0.2315(3) 0.7623(2) 0.2870(2) 0.0230(5) Uani 1 1 d . . .
H17B H 0.3055 0.7917 0.2716 0.028 Uiso 1 1 calc R B .
C19' C 0.3765(3) 0.9505(2) 0.5280(2) 0.0296(6) Uani 1 1 d . . .
H19A H 0.3626 0.9128 0.5986 0.044 Uiso 1 1 calc R . .
H19B H 0.2905 1.0034 0.4894 0.044 Uiso 1 1 calc R . .
H19C H 0.4375 0.9886 0.5207 0.044 Uiso 1 1 calc R . .
C18' C 0.0849(3) 0.6932(3) 0.4294(2) 0.0388(7) Uani 1 1 d . . .
H18D H 0.1156 0.6221 0.4308 0.058 Uiso 1 1 calc R B .
H18E H 0.0042 0.7423 0.3826 0.058 Uiso 1 1 calc R . .
H18F H 0.0646 0.6842 0.4963 0.058 Uiso 1 1 calc R . .
C20' C 0.1188(3) 0.8409(2) 0.2042(2) 0.0254(5) Uani 1 1 d . B .
C21' C 0.1123(3) 0.9444(2) 0.1346(2) 0.0366(7) Uani 1 1 d . . .
H21B H 0.1776 0.9744 0.1322 0.044 Uiso 1 1 calc R B .
C22' C -0.0005(3) 0.8295(2) 0.17930(19) 0.0262(5) Uani 1 1 d . . .
H22B H -0.0254 0.7673 0.2128 0.031 Uiso 1 1 calc R B .
C23' C -0.0697(3) 0.9261(3) 0.0980(2) 0.0323(6) Uani 1 1 d . B .
H23B H -0.1521 0.9415 0.0660 0.039 Uiso 1 1 calc R . .
C28' C 0.6856(3) 0.9384(2) 0.2813(2) 0.0255(5) Uani 1 1 d . . .
H28D H 0.7835 0.9046 0.2916 0.038 Uiso 1 1 calc R . .
H28E H 0.6584 1.0138 0.2694 0.038 Uiso 1 1 calc R . .
H28F H 0.6532 0.9379 0.2235 0.038 Uiso 1 1 calc R . .
C29' C 0.6707(3) 0.8625(2) 0.47651(19) 0.0208(5) Uani 1 1 d . . .
H29C H 0.7682 0.8236 0.4957 0.025 Uiso 1 1 calc R . .
H29D H 0.6415 0.9333 0.4770 0.025 Uiso 1 1 calc R . .
C30' C 0.5522(3) 0.6253(2) 0.53931(17) 0.0188(5) Uani 1 1 d . . .
C31' C 0.3828(5) 1.2118(3) 0.0291(3) 0.0583(10) Uani 1 1 d . . .
H31G H 0.3998 1.2800 -0.0074 0.087 Uiso 1 1 calc R . .
H31H H 0.2907 1.2246 0.0108 0.087 Uiso 1 1 calc R . .
H31I H 0.4451 1.1570 0.0118 0.087 Uiso 1 1 calc R . .
C32' C 0.6919(3) 0.68272(19) 0.28312(18) 0.0197(5) Uani 1 1 d . . .
C33' C 0.6094(3) 0.6849(2) 0.20455(19) 0.0241(5) Uani 1 1 d . . .
H33B H 0.5292 0.6677 0.2347 0.029 Uiso 1 1 calc R . .
C34' C 0.6907(3) 0.5993(2) 0.1698(2) 0.0325(6) Uani 1 1 d . . .
H34D H 0.7202 0.5263 0.2275 0.049 Uiso 1 1 calc R . .
H34E H 0.7691 0.6157 0.1391 0.049 Uiso 1 1 calc R . .
H34F H 0.6341 0.6021 0.1210 0.049 Uiso 1 1 calc R . .
C35' C 0.5603(4) 0.8028(3) 0.1145(3) 0.0490(9) Uani 1 1 d . . .
H35D H 0.5093 0.8550 0.1384 0.073 Uiso 1 1 calc R . .
H35E H 0.5030 0.8068 0.0653 0.073 Uiso 1 1 calc R . .
H35F H 0.6378 0.8205 0.0835 0.073 Uiso 1 1 calc R . .
C36' C 0.6331(4) 0.7834(3) 0.7019(2) 0.0386(7) Uani 1 1 d . D .
C37' C 0.6180(5) 0.7216(4) 0.8141(3) 0.0578(9) Uani 1 1 d . . .
H37B H 0.6162 0.6485 0.8317 0.069 Uiso 1 1 calc R C 1
C38' C 0.7352(7) 0.7090(5) 0.8773(4) 0.0578(9) Uani 0.702(8) 1 d P D 1
H38A H 0.8203 0.6647 0.8649 0.087 Uiso 0.702(8) 1 calc PR D 1
H38B H 0.7224 0.6734 0.9483 0.087 Uiso 0.702(8) 1 calc PR D 1
H38C H 0.7368 0.7812 0.8583 0.087 Uiso 0.702(8) 1 calc PR D 1
C39' C 0.4828(7) 0.7930(5) 0.8357(4) 0.0578(9) Uani 0.702(8) 1 d P D 1
H39D H 0.4078 0.8016 0.7967 0.087 Uiso 0.702(8) 1 calc PR D 1
H39E H 0.4853 0.8648 0.8168 0.087 Uiso 0.702(8) 1 calc PR D 1
H39F H 0.4713 0.7569 0.9069 0.087 Uiso 0.702(8) 1 calc PR D 1
N1 N 0.0012(4) 0.7059(2) 0.6865(2) 0.0514(8) Uani 1 1 d . . .
C4E C 0.0170(4) 0.6145(3) 0.7204(3) 0.0400(7) Uani 1 1 d . . .
C3E C 0.0396(4) 0.4978(3) 0.7652(3) 0.0511(9) Uani 1 1 d . . .
H3E1 H 0.1359 0.4554 0.7814 0.077 Uiso 1 1 calc R . .
H3E2 H 0.0039 0.4839 0.7178 0.077 Uiso 1 1 calc R . .
H3E3 H -0.0058 0.4763 0.8263 0.077 Uiso 1 1 calc R . .
N2 N 0.1804(5) 0.5066(4) 0.9807(3) 0.0728(11) Uani 1 1 d . . .
C1E C 0.3002(5) 0.6191(4) 0.8290(3) 0.0649(12) Uani 1 1 d . . .
H1E1 H 0.2465 0.6971 0.8010 0.097 Uiso 1 1 calc R . .
H1E2 H 0.3076 0.5967 0.7772 0.097 Uiso 1 1 calc R . .
H1E3 H 0.3897 0.6053 0.8537 0.097 Uiso 1 1 calc R . .
C2E C 0.2348(5) 0.5561(4) 0.9125(4) 0.0669(11) Uani 1 1 d . . .
N3 N 0.5679(5) 0.4961(3) 0.0191(3) 0.0686(10) Uani 1 1 d . . .
C7E C 0.5263(4) 0.4410(4) 0.0887(3) 0.0565(9) Uani 1 1 d . . .
N4 N 0.2388(3) 0.2914(2) 0.3251(2) 0.0467(7) Uani 1 1 d . . .
C6E C 0.1762(3) 0.3845(3) 0.2861(2) 0.0366(7) Uani 1 1 d . . .
C5E C 0.0977(4) 0.5024(3) 0.2364(3) 0.0509(9) Uani 1 1 d . . .
H5E1 H 0.1511 0.5416 0.2405 0.076 Uiso 1 1 calc R . .
H5E2 H 0.0160 0.5170 0.2695 0.076 Uiso 1 1 calc R . .
H5E3 H 0.0736 0.5269 0.1662 0.076 Uiso 1 1 calc R . .
C8E C 0.4734(7) 0.3724(5) 0.1769(5) 0.096(2) Uani 1 1 d . . .
H8E1 H 0.5327 0.2960 0.2030 0.144 Uiso 1 1 calc R . .
H8E2 H 0.3837 0.3807 0.1580 0.144 Uiso 1 1 calc R . .
H8E3 H 0.4687 0.3950 0.2284 0.144 Uiso 1 1 calc R . .
C10 C 0.7978(2) 0.1381(2) 0.5173(2) 0.0215(5) Uani 1 1 d . B .
C19 C 0.8278(3) 0.0531(2) 0.4773(2) 0.0274(6) Uani 1 1 d . . .
H19D H 0.7907 0.0910 0.4075 0.041 Uiso 1 1 calc R B .
H19E H 0.7867 -0.0006 0.5175 0.041 Uiso 1 1 calc R . .
H19F H 0.9248 0.0160 0.4821 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.349(3) . ?
O1 C1 1.436(3) . ?
O2 C36 1.197(4) . ?
O3 C2 1.415(3) . ?
O3 H3A 0.8200 . ?
O4 C32 1.354(3) . ?
O4 C3 1.446(3) . ?
O5 C32 1.207(3) . ?
O6 C6 1.414(4) . ?
O6 H6 0.8200 . ?
O7 C7 1.186(5) . ?
O9 C16 1.195(3) . ?
O10 C16 1.354(3) . ?
O10 C17 1.458(3) . ?
O11 C21 1.352(4) . ?
O11 C23 1.400(5) . ?
O12 C30 1.215(3) . ?
C1 C29 1.537(4) . ?
C1 C2 1.552(3) . ?
C1 C10 1.553(3) . ?
C2 C30 1.529(3) . ?
C2 C3 1.554(3) . ?
C3 C4 1.543(3) . ?
C3 H3B 0.9800 . ?
C4 C28 1.513(4) . ?
C4 C29 1.541(4) . ?
C4 C5 1.554(3) . ?
C5 C6 1.533(4) . ?
C5 C10 1.579(4) . ?
C5 H5A 0.9800 . ?
C6 C7 1.524(5) . ?
C6 H6B 0.9800 . ?
C7 O8B 1.187(10) . ?
C7 O8A 1.583(11) . ?
O8A C31A 1.396(12) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
O8B C31B 1.492(12) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C8 C14 1.345(3) . ?
C8 C30 1.478(3) . ?
C8 C9 1.516(3) . ?
C9 C11B 1.412(6) . ?
C9 C10 1.551(4) . ?
C9 C11A 1.715(6) . ?
C11A C12A 1.010(8) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13 1.617(6) . ?
C12A H108 0.9700 . ?
C12A H106 0.9700 . ?
C11B C12B 1.528(8) . ?
C11B H104 0.9700 . ?
C11B H102 0.9700 . ?
C12B C13 1.526(5) . ?
C12B H107 0.9700 . ?
C12B H105 0.9700 . ?
C13 C14 1.513(3) . ?
C13 C18 1.523(5) . ?
C13 C17 1.552(4) . ?
C14 C15 1.478(3) . ?
C15 C15' 1.358(3) . ?
C15 C16 1.511(3) . ?
C17 C20 1.486(4) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.365(4) . ?
C20 C22 1.419(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.333(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C32 C33 1.512(4) . ?
C33 C35 1.513(4) . ?
C33 C34 1.530(4) . ?
C33 H33A 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.514(4) . ?
C37 C38 1.508(6) . ?
C37 C39 1.518(7) . ?
C37 H37A 0.9800 . ?
C38 H10A 0.9600 . ?
C38 H10B 0.9600 . ?
C38 H10C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O1' C36' 1.344(3) . ?
O1' C1' 1.435(3) . ?
O2' C36' 1.191(4) . ?
O3' C2' 1.410(3) . ?
O3' H3'A 0.8200 . ?
O4' C32' 1.352(3) . ?
O4' C3' 1.442(3) . ?
O5' C32' 1.205(3) . ?
O6' C6' 1.413(3) . ?
O6' H6'A 0.8200 . ?
O7' C7' 1.211(4) . ?
O8' C7' 1.336(4) . ?
O8' C31' 1.446(5) . ?
O9' C16' 1.205(3) . ?
O10' C16' 1.348(3) . ?
O10' C17' 1.458(3) . ?
O11' C21' 1.362(4) . ?
O11' C23' 1.364(4) . ?
O12' C30' 1.219(3) . ?
C1' C29' 1.533(3) . ?
C1' C10' 1.550(4) . ?
C1' C2' 1.562(3) . ?
C2' C30' 1.532(3) . ?
C2' C3' 1.576(3) . ?
C3' C4' 1.536(3) . ?
C3' H3'B 0.9800 . ?
C4' C28' 1.509(3) . ?
C4' C29' 1.545(3) . ?
C4' C5' 1.560(3) . ?
C5' C6' 1.531(4) . ?
C5' C10' 1.570(4) . ?
C5' H5'A 0.9800 . ?
C6' C7' 1.523(4) . ?
C6' H6'B 0.9800 . ?
C8' C14' 1.341(3) . ?
C8' C30' 1.476(4) . ?
C8' C9' 1.516(3) . ?
C9' C11C 1.472(5) . ?
C9' C10' 1.550(3) . ?
C9' H9'A 0.9800 . ?
C10' C19' 1.551(3) . ?
C11C C12C 1.466(6) . ?
C11C H103 0.9700 . ?
C11C H101 0.9700 . ?
C12C C13' 1.570(4) . ?
C12C H12D 0.9700 . ?
C12C H12E 0.9700 . ?
C13' C18' 1.504(4) . ?
C13' C14' 1.524(3) . ?
C13' C17' 1.543(4) . ?
C14' C15' 1.476(3) . ?
C15' C16' 1.510(3) . ?
C17' C20' 1.484(4) . ?
C17' H17B 0.9800 . ?
C19' H19A 0.9600 . ?
C19' H19B 0.9600 . ?
C19' H19C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C20' C21' 1.353(4) . ?
C20' C22' 1.429(4) . ?
C21' H21B 0.9300 . ?
C22' C23' 1.344(4) . ?
C22' H22B 0.9300 . ?
C23' H23B 0.9300 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C31' H31G 0.9600 . ?
C31' H31H 0.9600 . ?
C31' H31I 0.9600 . ?
C32' C33' 1.504(4) . ?
C33' C34' 1.524(4) . ?
C33' C35' 1.533(4) . ?
C33' H33B 0.9800 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' C37' 1.511(4) . ?
C37' C38' 1.527(7) . ?
C37' C39' 1.544(8) . ?
C37' H37B 0.9800 . ?
C38' H38A 0.9600 . ?
C38' H38B 0.9600 . ?
C38' H38C 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
N1 C4E 1.135(4) . ?
C4E C3E 1.439(5) . ?
C3E H3E1 0.9600 . ?
C3E H3E2 0.9600 . ?
C3E H3E3 0.9600 . ?
N2 C2E 1.180(6) . ?
C1E C2E 1.450(7) . ?
C1E H1E1 0.9600 . ?
C1E H1E2 0.9600 . ?
C1E H1E3 0.9600 . ?
N3 C7E 1.144(5) . ?
C7E C8E 1.443(6) . ?
N4 C6E 1.141(4) . ?
C6E C5E 1.443(4) . ?
C5E H5E1 0.9600 . ?
C5E H5E2 0.9600 . ?
C5E H5E3 0.9600 . ?
C8E H8E1 0.9600 . ?
C8E H8E2 0.9600 . ?
C8E H8E3 0.9600 . ?
C10 C19 1.540(3) . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 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
C36 O1 C1 123.0(2) . . ?
C2 O3 H3A 109.5 . . ?
C32 O4 C3 117.83(18) . . ?
C6 O6 H6 109.5 . . ?
C16 O10 C17 124.85(19) . . ?
C21 O11 C23 106.5(2) . . ?
O1 C1 C29 122.9(2) . . ?
O1 C1 C2 107.01(19) . . ?
C29 C1 C2 101.24(19) . . ?
O1 C1 C10 110.9(2) . . ?
C29 C1 C10 103.3(2) . . ?
C2 C1 C10 110.82(19) . . ?
O3 C2 C30 109.6(2) . . ?
O3 C2 C1 108.79(19) . . ?
C30 C2 C1 113.19(19) . . ?
O3 C2 C3 108.28(19) . . ?
C30 C2 C3 115.44(19) . . ?
C1 C2 C3 101.07(19) . . ?
O4 C3 C4 111.74(19) . . ?
O4 C3 C2 114.59(19) . . ?
C4 C3 C2 105.11(19) . . ?
O4 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C28 C4 C29 116.8(2) . . ?
C28 C4 C3 112.4(2) . . ?
C29 C4 C3 99.29(19) . . ?
C28 C4 C5 116.6(2) . . ?
C29 C4 C5 102.9(2) . . ?
C3 C4 C5 107.1(2) . . ?
C6 C5 C4 115.0(2) . . ?
C6 C5 C10 115.2(2) . . ?
C4 C5 C10 104.0(2) . . ?
C6 C5 H5A 107.4 . . ?
C4 C5 H5A 107.4 . . ?
C10 C5 H5A 107.4 . . ?
O6 C6 C7 113.4(3) . . ?
O6 C6 C5 111.5(2) . . ?
C7 C6 C5 111.0(2) . . ?
O6 C6 H6B 106.8 . . ?
C7 C6 H6B 106.8 . . ?
C5 C6 H6B 106.8 . . ?
O7 C7 O8B 121.4(6) . . ?
O7 C7 C6 124.9(4) . . ?
O8B C7 C6 111.5(6) . . ?
O7 C7 O8A 126.7(5) . . ?
O8B C7 O8A 23.8(7) . . ?
C6 C7 O8A 107.8(5) . . ?
C31A O8A C7 110.8(8) . . ?
O8A C31A H31A 109.5 . . ?
O8A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
O8A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C7 O8B C31B 118.6(8) . . ?
O8B C31B H31D 109.5 . . ?
O8B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
O8B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C14 C8 C30 122.9(2) . . ?
C14 C8 C9 121.9(2) . . ?
C30 C8 C9 115.1(2) . . ?
C11B C9 C8 111.7(3) . . ?
C11B C9 C10 126.2(3) . . ?
C8 C9 C10 115.6(2) . . ?
C11B C9 C11A 35.9(3) . . ?
C8 C9 C11A 108.6(3) . . ?
C10 C9 C11A 103.2(3) . . ?
C12A C11A C9 117.1(5) . . ?
C12A C11A H11A 108.0 . . ?
C9 C11A H11A 108.0 . . ?
C12A C11A H11B 108.0 . . ?
C9 C11A H11B 108.0 . . ?
H11A C11A H11B 107.3 . . ?
C11A C12A C13 136.6(5) . . ?
C11A C12A H108 103.0 . . ?
C13 C12A H108 103.0 . . ?
C11A C12A H106 103.0 . . ?
C13 C12A H106 103.0 . . ?
H108 C12A H106 105.1 . . ?
C9 C11B C12B 127.0(4) . . ?
C9 C11B H104 105.6 . . ?
C12B C11B H104 105.6 . . ?
C9 C11B H102 105.6 . . ?
C12B C11B H102 105.6 . . ?
H104 C11B H102 106.1 . . ?
C13 C12B C11B 112.4(4) . . ?
C13 C12B H107 109.1 . . ?
C11B C12B H107 109.1 . . ?
C13 C12B H105 109.1 . . ?
C11B C12B H105 109.1 . . ?
H107 C12B H105 107.9 . . ?
C14 C13 C18 112.0(2) . . ?
C14 C13 C12B 115.1(3) . . ?
C18 C13 C12B 95.4(4) . . ?
C14 C13 C17 102.2(2) . . ?
C18 C13 C17 111.6(2) . . ?
C12B C13 C17 120.8(4) . . ?
C14 C13 C12A 106.8(3) . . ?
C18 C13 C12A 122.8(4) . . ?
C12B C13 C12A 28.7(2) . . ?
C17 C13 C12A 98.9(3) . . ?
C8 C14 C15 124.1(2) . . ?
C8 C14 C13 123.2(2) . . ?
C15 C14 C13 112.3(2) . . ?
C15' C15 C14 125.0(2) . . ?
C15' C15 C16 119.4(2) . . ?
C14 C15 C16 114.7(2) . . ?
O9 C16 O10 116.1(2) . . ?
O9 C16 C15 126.2(2) . . ?
O10 C16 C15 117.5(2) . . ?
O10 C17 C20 105.5(2) . . ?
O10 C17 C13 111.1(2) . . ?
C20 C17 C13 116.7(2) . . ?
O10 C17 H17A 107.7 . . ?
C20 C17 H17A 107.7 . . ?
C13 C17 H17A 107.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C22 105.8(3) . . ?
C21 C20 C17 125.3(3) . . ?
C22 C20 C17 128.8(3) . . ?
O11 C21 C20 110.4(3) . . ?
O11 C21 H21A 124.8 . . ?
C20 C21 H21A 124.8 . . ?
C23 C22 C20 108.1(3) . . ?
C23 C22 H22A 126.0 . . ?
C20 C22 H22A 126.0 . . ?
C22 C23 O11 109.2(3) . . ?
C22 C23 H23A 125.4 . . ?
O11 C23 H23A 125.4 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 C4 94.19(19) . . ?
C1 C29 H29A 112.9 . . ?
C4 C29 H29A 112.9 . . ?
C1 C29 H29B 112.9 . . ?
C4 C29 H29B 112.9 . . ?
H29A C29 H29B 110.3 . . ?
O12 C30 C8 125.4(2) . . ?
O12 C30 C2 118.0(2) . . ?
C8 C30 C2 116.6(2) . . ?
O5 C32 O4 123.3(2) . . ?
O5 C32 C33 125.4(2) . . ?
O4 C32 C33 111.3(2) . . ?
C32 C33 C35 111.9(2) . . ?
C32 C33 C34 108.9(2) . . ?
C35 C33 C34 111.7(2) . . ?
C32 C33 H33A 108.1 . . ?
C35 C33 H33A 108.1 . . ?
C34 C33 H33A 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 O1 124.9(3) . . ?
O2 C36 C37 124.3(3) . . ?
O1 C36 C37 110.7(2) . . ?
C38 C37 C36 110.3(3) . . ?
C38 C37 C39 107.6(6) . . ?
C36 C37 C39 108.1(3) . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C39 C37 H37A 110.3 . . ?
C37 C38 H10A 109.5 . . ?
C37 C38 H10B 109.5 . . ?
H10A C38 H10B 109.5 . . ?
C37 C38 H10C 109.5 . . ?
H10A C38 H10C 109.5 . . ?
H10B C38 H10C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36' O1' C1' 123.2(2) . . ?
C2' O3' H3'A 109.5 . . ?
C32' O4' C3' 117.39(18) . . ?
C6' O6' H6'A 109.5 . . ?
C7' O8' C31' 115.4(3) . . ?
C16' O10' C17' 123.5(2) . . ?
C21' O11' C23' 106.0(2) . . ?
O1' C1' C29' 123.4(2) . . ?
O1' C1' C10' 111.2(2) . . ?
C29' C1' C10' 103.3(2) . . ?
O1' C1' C2' 106.12(19) . . ?
C29' C1' C2' 101.39(18) . . ?
C10' C1' C2' 110.95(19) . . ?
O3' C2' C30' 110.30(19) . . ?
O3' C2' C1' 109.09(19) . . ?
C30' C2' C1' 113.33(19) . . ?
O3' C2' C3' 108.21(18) . . ?
C30' C2' C3' 114.97(19) . . ?
C1' C2' C3' 100.41(18) . . ?
O4' C3' C4' 112.16(19) . . ?
O4' C3' C2' 114.20(18) . . ?
C4' C3' C2' 105.07(18) . . ?
O4' C3' H3'B 108.4 . . ?
C4' C3' H3'B 108.4 . . ?
C2' C3' H3'B 108.4 . . ?
C28' C4' C3' 112.09(19) . . ?
C28' C4' C29' 116.7(2) . . ?
C3' C4' C29' 99.17(19) . . ?
C28' C4' C5' 117.2(2) . . ?
C3' C4' C5' 107.09(18) . . ?
C29' C4' C5' 102.66(19) . . ?
C6' C5' C4' 114.6(2) . . ?
C6' C5' C10' 115.5(2) . . ?
C4' C5' C10' 104.3(2) . . ?
C6' C5' H5'A 107.3 . . ?
C4' C5' H5'A 107.3 . . ?
C10' C5' H5'A 107.3 . . ?
O6' C6' C7' 113.3(2) . . ?
O6' C6' C5' 111.5(2) . . ?
C7' C6' C5' 110.9(2) . . ?
O6' C6' H6'B 106.9 . . ?
C7' C6' H6'B 106.9 . . ?
C5' C6' H6'B 106.9 . . ?
O7' C7' O8' 123.0(3) . . ?
O7' C7' C6' 123.1(3) . . ?
O8' C7' C6' 113.8(2) . . ?
C14' C8' C30' 123.2(2) . . ?
C14' C8' C9' 123.0(2) . . ?
C30' C8' C9' 113.7(2) . . ?
C11C C9' C8' 110.4(2) . . ?
C11C C9' C10' 120.6(3) . . ?
C8' C9' C10' 115.2(2) . . ?
C11C C9' H9'A 102.5 . . ?
C8' C9' H9'A 102.5 . . ?
C10' C9' H9'A 102.5 . . ?
C1' C10' C9' 110.8(2) . . ?
C1' C10' C19' 108.3(2) . . ?
C9' C10' C19' 107.41(19) . . ?
C1' C10' C5' 101.16(19) . . ?
C9' C10' C5' 114.5(2) . . ?
C19' C10' C5' 114.5(2) . . ?
C12C C11C C9' 113.3(3) . . ?
C12C C11C H103 108.9 . . ?
C9' C11C H103 108.9 . . ?
C12C C11C H101 108.9 . . ?
C9' C11C H101 108.9 . . ?
H103 C11C H101 107.7 . . ?
C11C C12C C13' 111.5(3) . . ?
C11C C12C H12D 109.3 . . ?
C13' C12C H12D 109.3 . . ?
C11C C12C H12E 109.3 . . ?
C13' C12C H12E 109.3 . . ?
H12D C12C H12E 108.0 . . ?
C18' C13' C14' 112.0(2) . . ?
C18' C13' C17' 113.0(2) . . ?
C14' C13' C17' 102.3(2) . . ?
C18' C13' C12C 115.4(3) . . ?
C14' C13' C12C 109.5(2) . . ?
C17' C13' C12C 103.5(3) . . ?
C8' C14' C15' 124.4(2) . . ?
C8' C14' C13' 122.7(2) . . ?
C15' C14' C13' 112.4(2) . . ?
C15 C15' C14' 124.4(2) . . ?
C15 C15' C16' 118.9(2) . . ?
C14' C15' C16' 115.7(2) . . ?
O9' C16' O10' 116.4(2) . . ?
O9' C16' C15' 125.3(2) . . ?
O10' C16' C15' 118.1(2) . . ?
O10' C17' C20' 105.8(2) . . ?
O10' C17' C13' 111.14(19) . . ?
C20' C17' C13' 116.1(2) . . ?
O10' C17' H17B 107.9 . . ?
C20' C17' H17B 107.9 . . ?
C13' C17' H17B 107.9 . . ?
C10' C19' H19A 109.5 . . ?
C10' C19' H19B 109.5 . . ?
H19A C19' H19B 109.5 . . ?
C10' C19' H19C 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C21' C20' C22' 105.7(2) . . ?
C21' C20' C17' 123.4(3) . . ?
C22' C20' C17' 130.9(2) . . ?
C20' C21' O11' 110.9(3) . . ?
C20' C21' H21B 124.5 . . ?
O11' C21' H21B 124.5 . . ?
C23' C22' C20' 106.5(2) . . ?
C23' C22' H22B 126.7 . . ?
C20' C22' H22B 126.7 . . ?
C22' C23' O11' 110.8(2) . . ?
C22' C23' H23B 124.6 . . ?
O11' C23' H23B 124.6 . . ?
C4' C28' H28D 109.5 . . ?
C4' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C4' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C1' C29' C4' 94.41(18) . . ?
C1' C29' H29C 112.8 . . ?
C4' C29' H29C 112.8 . . ?
C1' C29' H29D 112.8 . . ?
C4' C29' H29D 112.8 . . ?
H29C C29' H29D 110.3 . . ?
O12' C30' C8' 126.0(2) . . ?
O12' C30' C2' 117.2(2) . . ?
C8' C30' C2' 116.8(2) . . ?
O8' C31' H31G 109.5 . . ?
O8' C31' H31H 109.5 . . ?
H31G C31' H31H 109.5 . . ?
O8' C31' H31I 109.5 . . ?
H31G C31' H31I 109.5 . . ?
H31H C31' H31I 109.5 . . ?
O5' C32' O4' 123.4(2) . . ?
O5' C32' C33' 125.4(2) . . ?
O4' C32' C33' 111.1(2) . . ?
C32' C33' C34' 111.9(2) . . ?
C32' C33' C35' 108.4(2) . . ?
C34' C33' C35' 111.1(2) . . ?
C32' C33' H33B 108.4 . . ?
C34' C33' H33B 108.4 . . ?
C35' C33' H33B 108.4 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33' C35' H35D 109.5 . . ?
C33' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C33' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
O2' C36' O1' 124.5(3) . . ?
O2' C36' C37' 124.5(3) . . ?
O1' C36' C37' 110.9(2) . . ?
C36' C37' C38' 109.9(3) . . ?
C36' C37' C39' 107.4(4) . . ?
C38' C37' C39' 108.3(4) . . ?
C36' C37' H37B 110.4 . . ?
C38' C37' H37B 110.4 . . ?
C39' C37' H37B 110.4 . . ?
C37' C38' H38A 109.5 . . ?
C37' C38' H38B 109.5 . . ?
H38A C38' H38B 109.5 . . ?
C37' C38' H38C 109.5 . . ?
H38A C38' H38C 109.5 . . ?
H38B C38' H38C 109.5 . . ?
C37' C39' H39D 109.5 . . ?
C37' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
N1 C4E C3E 178.6(4) . . ?
C4E C3E H3E1 109.5 . . ?
C4E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C4E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
C2E C1E H1E1 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
C2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
N2 C2E C1E 178.8(5) . . ?
N3 C7E C8E 179.3(5) . . ?
N4 C6E C5E 179.7(4) . . ?
C6E C5E H5E1 109.5 . . ?
C6E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
C6E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
C7E C8E H8E1 109.5 . . ?
C7E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C19 C10 C9 107.3(2) . . ?
C19 C10 C1 108.51(19) . . ?
C9 C10 C1 112.0(2) . . ?
C19 C10 C5 114.0(2) . . ?
C9 C10 C5 114.0(2) . . ?
C1 C10 C5 101.01(19) . . ?
C10 C19 H19D 109.5 . . ?
C10 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C10 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 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
C36 O1 C1 C29 21.2(4) . . . . ?
C36 O1 C1 C2 137.4(2) . . . . ?
C36 O1 C1 C10 -101.6(3) . . . . ?
O1 C1 C2 O3 -52.5(2) . . . . ?
C29 C1 C2 O3 77.3(2) . . . . ?
C10 C1 C2 O3 -173.6(2) . . . . ?
O1 C1 C2 C30 69.6(2) . . . . ?
C29 C1 C2 C30 -160.6(2) . . . . ?
C10 C1 C2 C30 -51.4(3) . . . . ?
O1 C1 C2 C3 -166.31(18) . . . . ?
C29 C1 C2 C3 -36.5(2) . . . . ?
C10 C1 C2 C3 72.6(2) . . . . ?
C32 O4 C3 C4 121.7(2) . . . . ?
C32 O4 C3 C2 -118.9(2) . . . . ?
O3 C2 C3 O4 122.8(2) . . . . ?
C30 C2 C3 O4 -0.5(3) . . . . ?
C1 C2 C3 O4 -123.02(19) . . . . ?
O3 C2 C3 C4 -114.2(2) . . . . ?
C30 C2 C3 C4 122.6(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
O4 C3 C4 C28 -75.0(3) . . . . ?
C2 C3 C4 C28 160.1(2) . . . . ?
O4 C3 C4 C29 160.90(19) . . . . ?
C2 C3 C4 C29 36.0(2) . . . . ?
O4 C3 C4 C5 54.3(3) . . . . ?
C2 C3 C4 C5 -70.6(2) . . . . ?
C28 C4 C5 C6 -33.7(3) . . . . ?
C29 C4 C5 C6 95.4(2) . . . . ?
C3 C4 C5 C6 -160.5(2) . . . . ?
C28 C4 C5 C10 -160.5(2) . . . . ?
C29 C4 C5 C10 -31.5(2) . . . . ?
C3 C4 C5 C10 72.6(2) . . . . ?
C4 C5 C6 O6 -47.6(3) . . . . ?
C10 C5 C6 O6 73.4(3) . . . . ?
C4 C5 C6 C7 80.0(4) . . . . ?
C10 C5 C6 C7 -159.1(3) . . . . ?
O6 C6 C7 O7 167.9(4) . . . . ?
C5 C6 C7 O7 41.4(6) . . . . ?
O6 C6 C7 O8B -28.8(7) . . . . ?
C5 C6 C7 O8B -155.4(7) . . . . ?
O6 C6 C7 O8A -3.8(6) . . . . ?
C5 C6 C7 O8A -130.3(5) . . . . ?
O7 C7 O8A C31A 4.8(11) . . . . ?
O8B C7 O8A C31A -81(2) . . . . ?
C6 C7 O8A C31A 176.4(7) . . . . ?
O7 C7 O8B C31B -10.2(13) . . . . ?
C6 C7 O8B C31B -174.2(7) . . . . ?
O8A C7 O8B C31B 100.4(19) . . . . ?
C14 C8 C9 C11B 10.5(5) . . . . ?
C30 C8 C9 C11B -164.9(3) . . . . ?
C14 C8 C9 C10 -143.0(3) . . . . ?
C30 C8 C9 C10 41.6(4) . . . . ?
C14 C8 C9 C11A -27.6(4) . . . . ?
C30 C8 C9 C11A 157.0(3) . . . . ?
C11B C9 C11A C12A -78.5(8) . . . . ?
C8 C9 C11A C12A 23.1(8) . . . . ?
C10 C9 C11A C12A 146.3(7) . . . . ?
C9 C11A C12A C13 -7.0(14) . . . . ?
C8 C9 C11B C12B -28.1(7) . . . . ?
C10 C9 C11B C12B 122.1(6) . . . . ?
C11A C9 C11B C12B 63.9(6) . . . . ?
C9 C11B C12B C13 17.1(9) . . . . ?
C11B C12B C13 C14 10.8(7) . . . . ?
C11B C12B C13 C18 128.2(5) . . . . ?
C11B C12B C13 C17 -112.6(5) . . . . ?
C11B C12B C13 C12A -68.1(6) . . . . ?
C11A C12A C13 C14 -6.6(13) . . . . ?
C11A C12A C13 C18 124.7(11) . . . . ?
C11A C12A C13 C12B 105.3(13) . . . . ?
C11A C12A C13 C17 -112.3(11) . . . . ?
C30 C8 C14 C15 3.5(4) . . . . ?
C9 C8 C14 C15 -171.5(2) . . . . ?
C30 C8 C14 C13 -168.4(2) . . . . ?
C9 C8 C14 C13 16.6(4) . . . . ?
C18 C13 C14 C8 -135.1(3) . . . . ?
C12B C13 C14 C8 -27.5(5) . . . . ?
C17 C13 C14 C8 105.3(3) . . . . ?
C12A C13 C14 C8 2.0(5) . . . . ?
C18 C13 C14 C15 52.2(3) . . . . ?
C12B C13 C14 C15 159.8(4) . . . . ?
C17 C13 C14 C15 -67.4(3) . . . . ?
C12A C13 C14 C15 -170.7(4) . . . . ?
C8 C14 C15 C15' 62.3(3) . . . . ?
C13 C14 C15 C15' -125.0(3) . . . . ?
C8 C14 C15 C16 -128.9(2) . . . . ?
C13 C14 C15 C16 43.7(3) . . . . ?
C17 O10 C16 O9 175.0(2) . . . . ?
C17 O10 C16 C15 -0.2(3) . . . . ?
C15' C15 C16 O9 -12.5(4) . . . . ?
C14 C15 C16 O9 178.1(3) . . . . ?
C15' C15 C16 O10 162.2(2) . . . . ?
C14 C15 C16 O10 -7.2(3) . . . . ?
C16 O10 C17 C20 -154.6(2) . . . . ?
C16 O10 C17 C13 -27.3(3) . . . . ?
C14 C13 C17 O10 57.6(3) . . . . ?
C18 C13 C17 O10 -62.3(3) . . . . ?
C12B C13 C17 O10 -173.1(4) . . . . ?
C12A C13 C17 O10 167.0(3) . . . . ?
C14 C13 C17 C20 178.5(2) . . . . ?
C18 C13 C17 C20 58.6(3) . . . . ?
C12B C13 C17 C20 -52.2(5) . . . . ?
C12A C13 C17 C20 -72.1(4) . . . . ?
O10 C17 C20 C21 -130.3(3) . . . . ?
C13 C17 C20 C21 105.8(3) . . . . ?
O10 C17 C20 C22 49.2(4) . . . . ?
C13 C17 C20 C22 -74.7(4) . . . . ?
C23 O11 C21 C20 0.5(4) . . . . ?
C22 C20 C21 O11 0.1(4) . . . . ?
C17 C20 C21 O11 179.6(3) . . . . ?
C21 C20 C22 C23 -0.7(3) . . . . ?
C17 C20 C22 C23 179.8(3) . . . . ?
C20 C22 C23 O11 1.0(3) . . . . ?
C21 O11 C23 C22 -1.0(4) . . . . ?
O1 C1 C29 C4 177.5(2) . . . . ?
C2 C1 C29 C4 58.5(2) . . . . ?
C10 C1 C29 C4 -56.3(2) . . . . ?
C28 C4 C29 C1 -178.1(2) . . . . ?
C3 C4 C29 C1 -57.1(2) . . . . ?
C5 C4 C29 C1 52.9(2) . . . . ?
C14 C8 C30 O12 -38.3(4) . . . . ?
C9 C8 C30 O12 137.0(3) . . . . ?
C14 C8 C30 C2 143.6(2) . . . . ?
C9 C8 C30 C2 -41.1(3) . . . . ?
O3 C2 C30 O12 -9.8(3) . . . . ?
C1 C2 C30 O12 -131.4(2) . . . . ?
C3 C2 C30 O12 112.8(2) . . . . ?
O3 C2 C30 C8 168.5(2) . . . . ?
C1 C2 C30 C8 46.8(3) . . . . ?
C3 C2 C30 C8 -69.0(3) . . . . ?
C3 O4 C32 O5 6.6(3) . . . . ?
C3 O4 C32 C33 -172.65(19) . . . . ?
O5 C32 C33 C35 15.1(4) . . . . ?
O4 C32 C33 C35 -165.7(2) . . . . ?
O5 C32 C33 C34 -108.9(3) . . . . ?
O4 C32 C33 C34 70.3(3) . . . . ?
C1 O1 C36 O2 -0.3(4) . . . . ?
C1 O1 C36 C37 175.6(2) . . . . ?
O2 C36 C37 C38 -41.8(7) . . . . ?
O1 C36 C37 C38 142.3(6) . . . . ?
O2 C36 C37 C39 75.5(5) . . . . ?
O1 C36 C37 C39 -100.4(4) . . . . ?
C36' O1' C1' C29' 18.8(4) . . . . ?
C36' O1' C1' C10' -104.6(3) . . . . ?
C36' O1' C1' C2' 134.7(3) . . . . ?
O1' C1' C2' O3' -52.2(2) . . . . ?
C29' C1' C2' O3' 77.8(2) . . . . ?
C10' C1' C2' O3' -173.04(19) . . . . ?
O1' C1' C2' C30' 71.1(2) . . . . ?
C29' C1' C2' C30' -158.9(2) . . . . ?
C10' C1' C2' C30' -49.7(3) . . . . ?
O1' C1' C2' C3' -165.75(18) . . . . ?
C29' C1' C2' C3' -35.8(2) . . . . ?
C10' C1' C2' C3' 73.4(2) . . . . ?
C32' O4' C3' C4' 120.2(2) . . . . ?
C32' O4' C3' C2' -120.4(2) . . . . ?
O3' C2' C3' O4' 121.4(2) . . . . ?
C30' C2' C3' O4' -2.4(3) . . . . ?
C1' C2' C3' O4' -124.4(2) . . . . ?
O3' C2' C3' C4' -115.3(2) . . . . ?
C30' C2' C3' C4' 120.9(2) . . . . ?
C1' C2' C3' C4' -1.0(2) . . . . ?
O4' C3' C4' C28' -74.6(2) . . . . ?
C2' C3' C4' C28' 160.7(2) . . . . ?
O4' C3' C4' C29' 161.54(18) . . . . ?
C2' C3' C4' C29' 36.9(2) . . . . ?
O4' C3' C4' C5' 55.2(2) . . . . ?
C2' C3' C4' C5' -69.4(2) . . . . ?
C28' C4' C5' C6' -32.0(3) . . . . ?
C3' C4' C5' C6' -158.9(2) . . . . ?
C29' C4' C5' C6' 97.2(2) . . . . ?
C28' C4' C5' C10' -159.3(2) . . . . ?
C3' C4' C5' C10' 73.8(2) . . . . ?
C29' C4' C5' C10' -30.1(2) . . . . ?
C4' C5' C6' O6' -47.1(3) . . . . ?
C10' C5' C6' O6' 74.3(3) . . . . ?
C4' C5' C6' C7' 80.1(3) . . . . ?
C10' C5' C6' C7' -158.5(2) . . . . ?
C31' O8' C7' O7' 0.0(4) . . . . ?
C31' O8' C7' C6' -176.2(3) . . . . ?
O6' C6' C7' O7' 169.0(3) . . . . ?
C5' C6' C7' O7' 42.7(4) . . . . ?
O6' C6' C7' O8' -14.9(3) . . . . ?
C5' C6' C7' O8' -141.1(2) . . . . ?
C14' C8' C9' C11C 3.3(4) . . . . ?
C30' C8' C9' C11C -172.5(3) . . . . ?
C14' C8' C9' C10' -137.6(3) . . . . ?
C30' C8' C9' C10' 46.6(3) . . . . ?
O1' C1' C10' C9' -65.3(2) . . . . ?
C29' C1' C10' C9' 160.47(19) . . . . ?
C2' C1' C10' C9' 52.5(3) . . . . ?
O1' C1' C10' C19' 52.3(2) . . . . ?
C29' C1' C10' C19' -82.0(2) . . . . ?
C2' C1' C10' C19' 170.09(19) . . . . ?
O1' C1' C10' C5' 172.90(18) . . . . ?
C29' C1' C10' C5' 38.7(2) . . . . ?
C2' C1' C10' C5' -69.3(2) . . . . ?
C11C C9' C10' C1' 171.3(3) . . . . ?
C8' C9' C10' C1' -52.1(3) . . . . ?
C11C C9' C10' C19' 53.2(4) . . . . ?
C8' C9' C10' C19' -170.1(2) . . . . ?
C11C C9' C10' C5' -75.1(3) . . . . ?
C8' C9' C10' C5' 61.6(3) . . . . ?
C6' C5' C10' C1' -131.5(2) . . . . ?
C4' C5' C10' C1' -4.7(2) . . . . ?
C6' C5' C10' C9' 109.3(3) . . . . ?
C4' C5' C10' C9' -124.0(2) . . . . ?
C6' C5' C10' C19' -15.4(3) . . . . ?
C4' C5' C10' C19' 111.4(2) . . . . ?
C8' C9' C11C C12C -45.4(4) . . . . ?
C10' C9' C11C C12C 93.1(4) . . . . ?
C9' C11C C12C C13' 64.3(4) . . . . ?
C11C C12C C13' C18' 89.3(4) . . . . ?
C11C C12C C13' C14' -38.1(4) . . . . ?
C11C C12C C13' C17' -146.7(3) . . . . ?
C30' C8' C14' C15' 6.9(4) . . . . ?
C9' C8' C14' C15' -168.6(2) . . . . ?
C30' C8' C14' C13' -164.3(2) . . . . ?
C9' C8' C14' C13' 20.3(4) . . . . ?
C18' C13' C14' C8' -131.4(3) . . . . ?
C17' C13' C14' C8' 107.3(2) . . . . ?
C12C C13' C14' C8' -2.1(4) . . . . ?
C18' C13' C14' C15' 56.5(3) . . . . ?
C17' C13' C14' C15' -64.8(2) . . . . ?
C12C C13' C14' C15' -174.2(2) . . . . ?
C14 C15 C15' C14' -173.6(2) . . . . ?
C16 C15 C15' C14' 18.1(3) . . . . ?
C14 C15 C15' C16' 18.1(3) . . . . ?
C16 C15 C15' C16' -150.2(2) . . . . ?
C8' C14' C15' C15 58.9(3) . . . . ?
C13' C14' C15' C15 -129.1(2) . . . . ?
C8' C14' C15' C16' -132.4(2) . . . . ?
C13' C14' C15' C16' 39.5(3) . . . . ?
C17' O10' C16' O9' 178.9(2) . . . . ?
C17' O10' C16' C15' 3.5(3) . . . . ?
C15 C15' C16' O9' -11.8(4) . . . . ?
C14' C15' C16' O9' 178.9(2) . . . . ?
C15 C15' C16' O10' 163.1(2) . . . . ?
C14' C15' C16' O10' -6.2(3) . . . . ?
C16' O10' C17' C20' -159.8(2) . . . . ?
C16' O10' C17' C13' -33.1(3) . . . . ?
C18' C13' C17' O10' -60.3(3) . . . . ?
C14' C13' C17' O10' 60.3(3) . . . . ?
C12C C13' C17' O10' 174.2(2) . . . . ?
C18' C13' C17' C20' 60.6(3) . . . . ?
C14' C13' C17' C20' -178.8(2) . . . . ?
C12C C13' C17' C20' -65.0(3) . . . . ?
O10' C17' C20' C21' -128.1(3) . . . . ?
C13' C17' C20' C21' 108.2(3) . . . . ?
O10' C17' C20' C22' 52.3(4) . . . . ?
C13' C17' C20' C22' -71.4(4) . . . . ?
C22' C20' C21' O11' 0.5(4) . . . . ?
C17' C20' C21' O11' -179.2(3) . . . . ?
C23' O11' C21' C20' -0.3(4) . . . . ?
C21' C20' C22' C23' -0.5(3) . . . . ?
C17' C20' C22' C23' 179.1(3) . . . . ?
C20' C22' C23' O11' 0.3(3) . . . . ?
C21' O11' C23' C22' 0.0(3) . . . . ?
O1' C1' C29' C4' 176.8(2) . . . . ?
C10' C1' C29' C4' -56.4(2) . . . . ?
C2' C1' C29' C4' 58.6(2) . . . . ?
C28' C4' C29' C1' -178.4(2) . . . . ?
C3' C4' C29' C1' -57.9(2) . . . . ?
C5' C4' C29' C1' 52.0(2) . . . . ?
C14' C8' C30' O12' -40.2(4) . . . . ?
C9' C8' C30' O12' 135.6(3) . . . . ?
C14' C8' C30' C2' 141.1(2) . . . . ?
C9' C8' C30' C2' -43.1(3) . . . . ?
O3' C2' C30' O12' -10.6(3) . . . . ?
C1' C2' C30' O12' -133.2(2) . . . . ?
C3' C2' C30' O12' 112.1(2) . . . . ?
O3' C2' C30' C8' 168.26(19) . . . . ?
C1' C2' C30' C8' 45.6(3) . . . . ?
C3' C2' C30' C8' -69.1(3) . . . . ?
C3' O4' C32' O5' 7.1(3) . . . . ?
C3' O4' C32' C33' -171.07(19) . . . . ?
O5' C32' C33' C34' 21.2(4) . . . . ?
O4' C32' C33' C34' -160.7(2) . . . . ?
O5' C32' C33' C35' -101.7(3) . . . . ?
O4' C32' C33' C35' 76.5(3) . . . . ?
C1' O1' C36' O2' 1.2(5) . . . . ?
C1' O1' C36' C37' 177.7(3) . . . . ?
O2' C36' C37' C38' -38.1(6) . . . . ?
O1' C36' C37' C38' 145.4(4) . . . . ?
O2' C36' C37' C39' 79.5(5) . . . . ?
O1' C36' C37' C39' -97.0(4) . . . . ?
C11B C9 C10 C19 44.4(5) . . . . ?
C8 C9 C10 C19 -166.5(3) . . . . ?
C11A C9 C10 C19 75.1(3) . . . . ?
C11B C9 C10 C1 163.3(4) . . . . ?
C8 C9 C10 C1 -47.5(4) . . . . ?
C11A C9 C10 C1 -165.9(2) . . . . ?
C11B C9 C10 C5 -82.8(4) . . . . ?
C8 C9 C10 C5 66.4(3) . . . . ?
C11A C9 C10 C5 -52.0(3) . . . . ?
O1 C1 C10 C19 51.2(3) . . . . ?
C29 C1 C10 C19 -82.3(2) . . . . ?
C2 C1 C10 C19 170.0(2) . . . . ?
O1 C1 C10 C9 -67.0(3) . . . . ?
C29 C1 C10 C9 159.5(2) . . . . ?
C2 C1 C10 C9 51.7(3) . . . . ?
O1 C1 C10 C5 171.34(19) . . . . ?
C29 C1 C10 C5 37.8(2) . . . . ?
C2 C1 C10 C5 -69.9(2) . . . . ?
C6 C5 C10 C19 -14.2(3) . . . . ?
C4 C5 C10 C19 112.6(2) . . . . ?
C6 C5 C10 C9 109.4(3) . . . . ?
C4 C5 C10 C9 -123.8(2) . . . . ?
C6 C5 C10 C1 -130.3(2) . . . . ?
C4 C5 C10 C1 -3.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_sl-4
_database_code_depnum_ccdc_archive 'CCDC 1818989'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H91 N2 O24'
_chemical_formula_weight         1392.49

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

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

_cell_length_a                   15.2487(11)
_cell_length_b                   16.1229(11)
_cell_length_c                   29.1352(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7163.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2964
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42708
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.52
_reflns_number_total             15927
_reflns_number_gt                11429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0966P)²+0.4240P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(7)
_refine_ls_number_reflns         15927
_refine_ls_number_parameters     922
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002

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
O1 O 0.62848(13) 0.34747(12) 0.08915(6) 0.0417(4) Uani 1 1 d U . .
O2 O 0.6306(2) 0.43401(19) 0.02951(8) 0.0835(9) Uani 1 1 d U . .
O3 O 0.78307(15) 0.30328(13) 0.05059(6) 0.0495(5) Uani 1 1 d U . .
H3 H 0.7898 0.3472 0.0369 0.074 Uiso 1 1 calc R . .
O4 O 0.92686(13) 0.33307(13) 0.14092(7) 0.0475(5) Uani 1 1 d U . .
O5 O 1.0266(2) 0.3333(3) 0.08569(14) 0.1343(17) Uani 1 1 d U . .
O6 O 0.73536(17) 0.56088(12) 0.19678(8) 0.0589(6) Uani 1 1 d U . .
H6 H 0.7303 0.5968 0.2165 0.088 Uiso 1 1 calc R . .
O7 O 0.8852(2) 0.56975(17) 0.24853(10) 0.0833(8) Uani 1 1 d U . .
O8 O 0.87718(19) 0.43572(16) 0.26571(9) 0.0733(7) Uani 1 1 d U . .
O9 O 0.77008(17) -0.07919(13) 0.18334(8) 0.0620(6) Uani 1 1 d U . .
O10 O 0.82265(14) 0.00629(12) 0.23431(7) 0.0493(5) Uani 1 1 d U . .
O11 O 0.8731(3) 0.0344(3) 0.37037(11) 0.1201(14) Uani 1 1 d U . .
O12 O 0.84546(14) 0.18667(12) 0.10335(7) 0.0470(5) Uani 1 1 d U . .
H12 H 0.8457 0.1413 0.1160 0.070 Uiso 1 1 calc R . .
C1 C 0.70771(17) 0.37584(16) 0.11130(9) 0.0345(5) Uani 1 1 d U . .
C2 C 0.78463(18) 0.31816(17) 0.09901(8) 0.0369(6) Uani 1 1 d U . .
C3 C 0.86461(18) 0.37315(17) 0.11169(9) 0.0398(6) Uani 1 1 d U . .
H3A H 0.8941 0.3906 0.0834 0.048 Uiso 1 1 calc R . .
C4 C 0.82429(18) 0.44926(16) 0.13489(9) 0.0392(6) Uani 1 1 d U . .
C5 C 0.77963(18) 0.41869(15) 0.18057(8) 0.0353(5) Uani 1 1 d U . .
H5 H 0.8175 0.3760 0.1940 0.042 Uiso 1 1 calc R . .
C6 C 0.7673(2) 0.48746(17) 0.21698(10) 0.0458(7) Uani 1 1 d U . .
H6A H 0.7227 0.4680 0.2386 0.055 Uiso 1 1 calc R . .
C7 C 0.8506(2) 0.5040(2) 0.24442(10) 0.0532(8) Uani 1 1 d U . .
C8 C 0.73707(17) 0.21892(15) 0.16116(8) 0.0316(5) Uani 1 1 d U . .
C9 C 0.67882(18) 0.28565(15) 0.18259(8) 0.0337(5) Uani 1 1 d U . .
H9 H 0.6183 0.2705 0.1750 0.040 Uiso 1 1 calc R . .
C10 C 0.69268(17) 0.37476(15) 0.16382(8) 0.0326(5) Uani 1 1 d U . .
C11 C 0.6853(2) 0.28397(17) 0.23592(9) 0.0434(7) Uani 1 1 d U . .
H11A H 0.6922 0.3403 0.2471 0.052 Uiso 1 1 calc R . .
H11B H 0.6309 0.2623 0.2483 0.052 Uiso 1 1 calc R . .
C12 C 0.7605(2) 0.23199(16) 0.25345(9) 0.0424(6) Uani 1 1 d U . .
H12A H 0.7623 0.2347 0.2867 0.051 Uiso 1 1 calc R . .
H12B H 0.8154 0.2540 0.2418 0.051 Uiso 1 1 calc R . .
C13 C 0.75027(18) 0.14176(15) 0.23825(8) 0.0359(5) Uani 1 1 d U . .
C14 C 0.74488(17) 0.13913(15) 0.18548(9) 0.0341(5) Uani 1 1 d U . .
C15 C 0.75098(17) 0.06283(15) 0.16597(9) 0.0355(5) Uani 1 1 d U . .
C16 C 0.78098(19) -0.00790(17) 0.19511(10) 0.0439(6) Uani 1 1 d U . .
C17 C 0.8330(2) 0.09102(17) 0.25060(10) 0.0422(6) Uani 1 1 d U . .
H17 H 0.8835 0.1158 0.2349 0.051 Uiso 1 1 calc R . .
C18 C 0.6678(2) 0.10341(17) 0.25958(10) 0.0441(6) Uani 1 1 d U . .
H18A H 0.6673 0.1141 0.2920 0.066 Uiso 1 1 calc R . .
H18B H 0.6679 0.0446 0.2544 0.066 Uiso 1 1 calc R . .
H18C H 0.6167 0.1275 0.2458 0.066 Uiso 1 1 calc R . .
C19 C 0.60846(19) 0.42379(17) 0.17526(10) 0.0428(6) Uani 1 1 d U . .
H19A H 0.6153 0.4804 0.1657 0.064 Uiso 1 1 calc R . .
H19B H 0.5982 0.4220 0.2078 0.064 Uiso 1 1 calc R . .
H19C H 0.5596 0.3995 0.1595 0.064 Uiso 1 1 calc R . .
C20 C 0.8545(2) 0.0833(2) 0.30027(11) 0.0533(8) Uani 1 1 d U . .
C21 C 0.8395(4) 0.0169(3) 0.32804(14) 0.0850(13) Uani 1 1 d U . .
H21 H 0.8113 -0.0319 0.3196 0.102 Uiso 1 1 calc R . .
C22 C 0.8970(3) 0.1400(3) 0.32868(14) 0.0829(12) Uani 1 1 d U . .
H22 H 0.9160 0.1926 0.3200 0.099 Uiso 1 1 calc R . .
C23 C 0.9059(3) 0.1073(4) 0.36947(14) 0.0797(13) Uani 1 1 d U . .
H23 H 0.9325 0.1334 0.3943 0.096 Uiso 1 1 calc R . .
C28 C 0.8915(2) 0.5185(2) 0.13852(11) 0.0543(8) Uani 1 1 d U . .
H28A H 0.9355 0.5036 0.1606 0.082 Uiso 1 1 calc R . .
H28B H 0.8629 0.5687 0.1481 0.082 Uiso 1 1 calc R . .
H28C H 0.9185 0.5271 0.1091 0.082 Uiso 1 1 calc R . .
C29 C 0.7462(2) 0.46260(16) 0.10260(9) 0.0420(6) Uani 1 1 d U . .
H29A H 0.7637 0.4711 0.0709 0.050 Uiso 1 1 calc R . .
H29B H 0.7077 0.5070 0.1126 0.050 Uiso 1 1 calc R . .
C30 C 0.78477(17) 0.23640(16) 0.12367(9) 0.0354(6) Uani 1 1 d U . .
C31 C 0.9540(3) 0.4442(4) 0.29553(18) 0.1047(16) Uani 1 1 d U . .
H31A H 0.9973 0.4779 0.2806 0.157 Uiso 1 1 calc R . .
H31B H 0.9781 0.3904 0.3017 0.157 Uiso 1 1 calc R . .
H31C H 0.9369 0.4699 0.3239 0.157 Uiso 1 1 calc R . .
C32 C 1.0065(2) 0.3155(3) 0.12314(15) 0.0702(10) Uani 1 1 d U A .
C33 C 1.0637(3) 0.2720(4) 0.15658(19) 0.1120(19) Uani 1 1 d DU . .
C34A C 1.1491(11) 0.2529(10) 0.1367(5) 0.165(6) Uiso 0.589(10) 1 d P A 1
H34A H 1.1444 0.2515 0.1039 0.247 Uiso 0.589(10) 1 calc PR A 1
H34B H 1.1687 0.1999 0.1477 0.247 Uiso 0.589(10) 1 calc PR A 1
H34C H 1.1906 0.2948 0.1456 0.247 Uiso 0.589(10) 1 calc PR A 1
C35A C 1.0448(11) 0.2801(10) 0.2070(4) 0.165(6) Uiso 0.589(10) 1 d PD A 1
H35A H 1.0872 0.2488 0.2241 0.248 Uiso 0.589(10) 1 calc PR A 1
H35B H 0.9871 0.2594 0.2133 0.248 Uiso 0.589(10) 1 calc PR A 1
H35C H 1.0481 0.3375 0.2157 0.248 Uiso 0.589(10) 1 calc PR A 1
C34B C 1.0884(14) 0.1891(12) 0.1480(7) 0.148(7) Uiso 0.411(10) 1 d P A 2
H34G H 1.1378 0.1882 0.1276 0.222 Uiso 0.411(10) 1 calc PR A 2
H34H H 1.0402 0.1600 0.1342 0.222 Uiso 0.411(10) 1 calc PR A 2
H34I H 1.1040 0.1627 0.1764 0.222 Uiso 0.411(10) 1 calc PR A 2
C35B C 1.0162(13) 0.2028(11) 0.1776(7) 0.152(7) Uiso 0.411(10) 1 d PD A 2
H35I H 0.9689 0.2240 0.1959 0.228 Uiso 0.411(10) 1 calc PR A 2
H35G H 1.0554 0.1716 0.1967 0.228 Uiso 0.411(10) 1 calc PR A 2
H35H H 0.9930 0.1676 0.1540 0.228 Uiso 0.411(10) 1 calc PR A 2
C36 C 0.5982(2) 0.37846(19) 0.05015(10) 0.0477(7) Uani 1 1 d U . .
C37 C 0.5143(3) 0.3368(2) 0.03569(14) 0.0762(12) Uani 1 1 d U . .
H37 H 0.5151 0.2796 0.0470 0.091 Uiso 1 1 calc R . .
C38 C 0.4394(3) 0.3824(5) 0.0591(3) 0.159(3) Uani 1 1 d U . .
H38A H 0.4425 0.3733 0.0917 0.238 Uiso 1 1 calc R . .
H38B H 0.3844 0.3619 0.0477 0.238 Uiso 1 1 calc R . .
H38C H 0.4439 0.4407 0.0528 0.238 Uiso 1 1 calc R . .
C39 C 0.5058(7) 0.3348(6) -0.0146(2) 0.213(6) Uani 1 1 d U . .
H39A H 0.5053 0.3905 -0.0263 0.320 Uiso 1 1 calc R . .
H39B H 0.4522 0.3075 -0.0228 0.320 Uiso 1 1 calc R . .
H39C H 0.5545 0.3052 -0.0275 0.320 Uiso 1 1 calc R . .
O1' O 0.41596(13) 0.14835(11) 0.16829(6) 0.0429(4) Uani 1 1 d U . .
O2' O 0.30826(19) 0.15011(17) 0.22119(9) 0.0773(8) Uani 1 1 d U . .
O3' O 0.45210(15) 0.00505(14) 0.21451(6) 0.0493(5) Uani 1 1 d U . .
H3' H 0.4921 -0.0233 0.2249 0.074 Uiso 1 1 calc R . .
O4' O 0.45748(13) -0.13372(11) 0.12400(6) 0.0406(4) Uani 1 1 d U . .
O5' O 0.3987(2) -0.24526(14) 0.15805(9) 0.0721(7) Uani 1 1 d U . .
O6' O 0.21738(14) 0.03274(14) 0.05281(8) 0.0569(6) Uani 1 1 d U . .
H6' H 0.1859 0.0431 0.0307 0.085 Uiso 1 1 calc R . .
O7' O 0.22439(18) -0.11042(16) 0.00149(9) 0.0709(7) Uani 1 1 d U . .
O8' O 0.36843(18) -0.09623(16) -0.00771(8) 0.0699(7) Uani 1 1 d U . .
O9' O 0.81489(13) -0.04166(13) 0.05911(7) 0.0524(5) Uani 1 1 d U . .
O10' O 0.89195(14) 0.02251(14) 0.11196(9) 0.0598(6) Uani 1 1 d U . .
O11' O 0.7418(3) -0.1971(3) -0.05951(13) 0.1162(13) Uani 1 1 d U . .
O12' O 0.59479(13) -0.04770(12) 0.17459(6) 0.0447(5) Uani 1 1 d U . .
H12' H 0.6391 -0.0614 0.1606 0.067 Uiso 1 1 calc R . .
C1' C 0.39363(17) 0.07072(15) 0.14731(8) 0.0345(5) Uani 1 1 d U . .
C2' C 0.45348(18) 0.00099(16) 0.16543(8) 0.0339(5) Uani 1 1 d U . .
C3' C 0.40235(18) -0.07798(15) 0.14957(9) 0.0352(5) Uani 1 1 d U . .
H3'A H 0.3796 -0.1069 0.1766 0.042 Uiso 1 1 calc R . .
C4' C 0.32481(18) -0.04401(15) 0.12142(8) 0.0355(5) Uani 1 1 d U . .
C5' C 0.36511(17) -0.00418(15) 0.07733(8) 0.0331(5) Uani 1 1 d U . .
H5' H 0.4130 -0.0401 0.0669 0.040 Uiso 1 1 calc R . .
C6' C 0.2996(2) 0.00499(18) 0.03728(9) 0.0427(6) Uani 1 1 d U . .
H6'A H 0.3228 0.0477 0.0166 0.051 Uiso 1 1 calc R . .
C7' C 0.2904(2) -0.0750(2) 0.00924(10) 0.0488(7) Uani 1 1 d U . .
C8' C 0.57195(17) 0.04493(14) 0.11060(8) 0.0311(5) Uani 1 1 d U . .
C9' C 0.50499(17) 0.09218(15) 0.08155(8) 0.0336(5) Uani 1 1 d U . .
H9' H 0.5175 0.1513 0.0860 0.040 Uiso 1 1 calc R . .
C10' C 0.40697(17) 0.07965(15) 0.09464(8) 0.0319(5) Uani 1 1 d U . .
C11' C 0.52013(19) 0.07407(18) 0.02930(9) 0.0414(6) Uani 1 1 d U . .
H11C H 0.4640 0.0628 0.0149 0.050 Uiso 1 1 calc R . .
H11D H 0.5447 0.1231 0.0149 0.050 Uiso 1 1 calc R . .
C12' C 0.58092(19) 0.00133(19) 0.02097(9) 0.0416(6) Uani 1 1 d U . .
H12C H 0.5863 -0.0082 -0.0118 0.050 Uiso 1 1 calc R . .
H12D H 0.5561 -0.0482 0.0348 0.050 Uiso 1 1 calc R . .
C13' C 0.67143(18) 0.01743(16) 0.04126(9) 0.0373(6) Uani 1 1 d U . .
C14' C 0.66178(17) 0.03675(14) 0.09294(8) 0.0318(5) Uani 1 1 d U . .
C15' C 0.73789(18) 0.03804(15) 0.11734(9) 0.0373(6) Uani 1 1 d U . .
C16' C 0.81997(19) 0.00661(18) 0.09625(10) 0.0449(7) Uani 1 1 d U . .
C17' C 0.72813(19) -0.06132(18) 0.04046(10) 0.0459(7) Uani 1 1 d U . .
H17' H 0.7007 -0.1024 0.0607 0.055 Uiso 1 1 calc R . .
C18' C 0.7155(2) 0.09052(19) 0.01633(10) 0.0500(7) Uani 1 1 d U . .
H18D H 0.7113 0.0824 -0.0162 0.075 Uiso 1 1 calc R . .
H18E H 0.7761 0.0935 0.0251 0.075 Uiso 1 1 calc R . .
H18F H 0.6865 0.1412 0.0246 0.075 Uiso 1 1 calc R . .
C19' C 0.3590(2) 0.15810(16) 0.07771(10) 0.0437(6) Uani 1 1 d U . .
H19D H 0.2972 0.1523 0.0832 0.066 Uiso 1 1 calc R . .
H19E H 0.3693 0.1652 0.0454 0.066 Uiso 1 1 calc R . .
H19F H 0.3807 0.2056 0.0940 0.066 Uiso 1 1 calc R . .
C20' C 0.7434(2) -0.1011(2) -0.00490(11) 0.0538(8) Uani 1 1 d U . .
C21' C 0.7170(4) -0.1765(3) -0.01663(17) 0.0962(15) Uani 1 1 d U . .
H21' H 0.6849 -0.2112 0.0026 0.115 Uiso 1 1 calc R . .
C22' C 0.7894(3) -0.0735(3) -0.04407(16) 0.0931(14) Uani 1 1 d U . .
H22' H 0.8175 -0.0226 -0.0473 0.112 Uiso 1 1 calc R . .
C23' C 0.7856(3) -0.1318(4) -0.07491(14) 0.0841(13) Uani 1 1 d U . .
H23' H 0.8104 -0.1280 -0.1040 0.101 Uiso 1 1 calc R . .
C28' C 0.2536(2) -0.10877(18) 0.11582(11) 0.0496(7) Uani 1 1 d U . .
H28D H 0.2752 -0.1535 0.0972 0.074 Uiso 1 1 calc R . .
H28E H 0.2035 -0.0842 0.1013 0.074 Uiso 1 1 calc R . .
H28F H 0.2371 -0.1297 0.1454 0.074 Uiso 1 1 calc R . .
C29' C 0.30172(18) 0.03223(16) 0.15102(9) 0.0391(6) Uani 1 1 d U . .
H29C H 0.2565 0.0666 0.1374 0.047 Uiso 1 1 calc R . .
H29D H 0.2860 0.0177 0.1823 0.047 Uiso 1 1 calc R . .
C30' C 0.54594(17) 0.00314(15) 0.14810(8) 0.0336(5) Uani 1 1 d U . .
C31' C 0.3691(4) -0.1685(3) -0.03741(14) 0.0893(13) Uani 1 1 d U . .
H31D H 0.3242 -0.1628 -0.0603 0.134 Uiso 1 1 calc R . .
H31E H 0.3583 -0.2174 -0.0195 0.134 Uiso 1 1 calc R . .
H31F H 0.4252 -0.1730 -0.0521 0.134 Uiso 1 1 calc R . .
C32' C 0.4517(2) -0.21592(18) 0.13248(11) 0.0486(7) Uani 1 1 d U . .
C33' C 0.5197(3) -0.2625(2) 0.10581(16) 0.0707(10) Uani 1 1 d U . .
H33' H 0.5766 -0.2375 0.1132 0.085 Uiso 1 1 calc R . .
C34' C 0.5062(4) -0.2524(3) 0.05575(19) 0.1134(19) Uani 1 1 d U . .
H34D H 0.4481 -0.2702 0.0478 0.170 Uiso 1 1 calc R . .
H34E H 0.5484 -0.2853 0.0394 0.170 Uiso 1 1 calc R . .
H34F H 0.5134 -0.1951 0.0476 0.170 Uiso 1 1 calc R . .
C35' C 0.5249(4) -0.3535(3) 0.1196(2) 0.1102(18) Uani 1 1 d U . .
H35D H 0.5185 -0.3583 0.1523 0.165 Uiso 1 1 calc R . .
H35E H 0.5806 -0.3759 0.1105 0.165 Uiso 1 1 calc R . .
H35F H 0.4787 -0.3838 0.1048 0.165 Uiso 1 1 calc R . .
C36' C 0.3712(2) 0.18159(19) 0.20326(10) 0.0480(7) Uani 1 1 d U . .
C37' C 0.4095(2) 0.2632(2) 0.21745(13) 0.0654(10) Uani 1 1 d DU . .
H37' H 0.4669 0.2694 0.2028 0.079 Uiso 1 1 calc R . .
C38' C 0.3508(5) 0.3327(3) 0.2013(3) 0.139(2) Uani 1 1 d DU . .
H38D H 0.3405 0.3271 0.1690 0.209 Uiso 1 1 calc R . .
H38E H 0.3787 0.3850 0.2073 0.209 Uiso 1 1 calc R . .
H38F H 0.2960 0.3303 0.2175 0.209 Uiso 1 1 calc R . .
C39' C 0.4217(5) 0.2662(4) 0.26805(16) 0.1173(19) Uani 1 1 d DU . .
H39D H 0.3667 0.2557 0.2830 0.176 Uiso 1 1 calc R . .
H39E H 0.4429 0.3200 0.2767 0.176 Uiso 1 1 calc R . .
H39F H 0.4635 0.2248 0.2771 0.176 Uiso 1 1 calc R . .
C1A C 0.8540(4) 0.7467(3) 0.1796(2) 0.1042(17) Uani 1 1 d U . .
H1AA H 0.8574 0.6897 0.1890 0.156 Uiso 1 1 calc R . .
H1AB H 0.8364 0.7803 0.2052 0.156 Uiso 1 1 calc R . .
H1AC H 0.9105 0.7647 0.1689 0.156 Uiso 1 1 calc R . .
C2A C 0.7913(3) 0.7549(3) 0.14355(19) 0.0859(13) Uani 1 1 d U . .
N1 N 0.7402(3) 0.7613(4) 0.11555(19) 0.1214(17) Uani 1 1 d U . .
C1B C 0.0238(3) 0.9110(4) 0.0436(2) 0.1039(16) Uani 1 1 d U . .
H1BA H -0.0278 0.9103 0.0247 0.156 Uiso 1 1 calc R . .
H1BB H 0.0748 0.9040 0.0247 0.156 Uiso 1 1 calc R . .
H1BC H 0.0274 0.9630 0.0595 0.156 Uiso 1 1 calc R . .
C2B C 0.0193(4) 0.8470(4) 0.0751(3) 0.1117(19) Uani 1 1 d U . .
N2 N 0.0166(6) 0.7961(5) 0.1011(3) 0.183(3) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.324(3) . ?
O1 C1 1.444(3) . ?
O2 C36 1.186(4) . ?
O3 C2 1.431(3) . ?
O4 C32 1.351(4) . ?
O4 C3 1.430(3) . ?
O5 C32 1.169(5) . ?
O6 C6 1.409(4) . ?
O7 C7 1.191(4) . ?
O8 C7 1.326(4) . ?
O8 C31 1.465(5) . ?
O9 C16 1.211(3) . ?
O10 C16 1.327(3) . ?
O10 C17 1.455(3) . ?
O11 C23 1.278(6) . ?
O11 C21 1.365(5) . ?
O12 C30 1.360(3) . ?
C1 C29 1.538(4) . ?
C1 C2 1.539(4) . ?
C1 C10 1.547(3) . ?
C2 C30 1.501(4) . ?
C2 C3 1.552(4) . ?
C3 C4 1.530(4) . ?
C4 C28 1.519(4) . ?
C4 C29 1.532(4) . ?
C4 C5 1.574(4) . ?
C5 C6 1.546(4) . ?
C5 C10 1.580(4) . ?
C6 C7 1.524(5) . ?
C8 C30 1.342(4) . ?
C8 C14 1.474(4) . ?
C8 C9 1.529(3) . ?
C9 C10 1.552(3) . ?
C9 C11 1.557(3) . ?
C10 C19 1.544(4) . ?
C11 C12 1.510(4) . ?
C12 C13 1.529(4) . ?
C13 C18 1.533(4) . ?
C13 C14 1.540(3) . ?
C13 C17 1.546(4) . ?
C14 C15 1.358(4) . ?
C15 C15' 1.486(4) . ?
C15 C16 1.494(4) . ?
C17 C20 1.489(4) . ?
C20 C21 1.361(5) . ?
C20 C22 1.393(5) . ?
C22 C23 1.307(6) . ?
C32 C33 1.484(7) . ?
C33 C34B 1.41(2) . ?
C33 C34A 1.458(16) . ?
C33 C35B 1.463(14) . ?
C33 C35A 1.502(12) . ?
C36 C37 1.506(5) . ?
C37 C39 1.470(7) . ?
C37 C38 1.520(8) . ?
O1' C36' 1.338(3) . ?
O1' C1' 1.434(3) . ?
O2' C36' 1.205(4) . ?
O3' C2' 1.432(3) . ?
O4' C32' 1.351(4) . ?
O4' C3' 1.439(3) . ?
O5' C32' 1.197(4) . ?
O6' C6' 1.405(4) . ?
O7' C7' 1.179(4) . ?
O8' C7' 1.332(4) . ?
O8' C31' 1.451(4) . ?
O9' C16' 1.335(3) . ?
O9' C17' 1.465(4) . ?
O10' C16' 1.217(4) . ?
O11' C23' 1.326(6) . ?
O11' C21' 1.347(5) . ?
O12' C30' 1.350(3) . ?
C1' C29' 1.537(4) . ?
C1' C2' 1.541(4) . ?
C1' C10' 1.555(3) . ?
C2' C30' 1.498(4) . ?
C2' C3' 1.563(4) . ?
C3' C4' 1.540(4) . ?
C4' C28' 1.515(4) . ?
C4' C29' 1.542(4) . ?
C4' C5' 1.562(3) . ?
C5' C6' 1.544(4) . ?
C5' C10' 1.578(4) . ?
C6' C7' 1.534(4) . ?
C8' C30' 1.343(3) . ?
C8' C14' 1.469(4) . ?
C8' C9' 1.530(4) . ?
C9' C10' 1.556(4) . ?
C9' C11' 1.567(3) . ?
C10' C19' 1.542(4) . ?
C11' C12' 1.514(4) . ?
C12' C13' 1.524(4) . ?
C13' C17' 1.536(4) . ?
C13' C18' 1.539(4) . ?
C13' C14' 1.544(3) . ?
C14' C15' 1.361(4) . ?
C15' C16' 1.484(4) . ?
C17' C20' 1.488(4) . ?
C20' C21' 1.325(5) . ?
C20' C22' 1.412(6) . ?
C22' C23' 1.301(6) . ?
C32' C33' 1.498(5) . ?
C33' C34' 1.482(7) . ?
C33' C35' 1.524(6) . ?
C36' C37' 1.497(5) . ?
C37' C39' 1.487(6) . ?
C37' C38' 1.509(6) . ?
C1A C2A 1.427(7) . ?
C2A N1 1.133(6) . ?
C1B C2B 1.384(9) . ?
C2B N2 1.116(9) . ?

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
C36 O1 C1 123.7(2) . . ?
C32 O4 C3 117.6(3) . . ?
C7 O8 C31 116.4(3) . . ?
C16 O10 C17 119.7(2) . . ?
C23 O11 C21 108.6(4) . . ?
O1 C1 C29 122.3(2) . . ?
O1 C1 C2 110.0(2) . . ?
C29 C1 C2 102.7(2) . . ?
O1 C1 C10 108.3(2) . . ?
C29 C1 C10 103.3(2) . . ?
C2 C1 C10 109.6(2) . . ?
O3 C2 C30 108.9(2) . . ?
O3 C2 C1 108.5(2) . . ?
C30 C2 C1 114.8(2) . . ?
O3 C2 C3 110.1(2) . . ?
C30 C2 C3 112.7(2) . . ?
C1 C2 C3 101.4(2) . . ?
O4 C3 C4 111.5(2) . . ?
O4 C3 C2 113.9(2) . . ?
C4 C3 C2 104.3(2) . . ?
C28 C4 C3 110.4(2) . . ?
C28 C4 C29 117.6(2) . . ?
C3 C4 C29 98.8(2) . . ?
C28 C4 C5 117.6(2) . . ?
C3 C4 C5 107.2(2) . . ?
C29 C4 C5 103.1(2) . . ?
C6 C5 C4 114.1(2) . . ?
C6 C5 C10 115.6(2) . . ?
C4 C5 C10 104.03(19) . . ?
O6 C6 C7 111.1(2) . . ?
O6 C6 C5 111.0(2) . . ?
C7 C6 C5 112.6(2) . . ?
O7 C7 O8 123.8(3) . . ?
O7 C7 C6 125.3(3) . . ?
O8 C7 C6 110.8(3) . . ?
C30 C8 C14 122.1(2) . . ?
C30 C8 C9 120.0(2) . . ?
C14 C8 C9 117.7(2) . . ?
C8 C9 C10 115.4(2) . . ?
C8 C9 C11 111.0(2) . . ?
C10 C9 C11 111.0(2) . . ?
C19 C10 C1 109.3(2) . . ?
C19 C10 C9 106.5(2) . . ?
C1 C10 C9 112.27(19) . . ?
C19 C10 C5 113.7(2) . . ?
C1 C10 C5 100.13(19) . . ?
C9 C10 C5 114.9(2) . . ?
C12 C11 C9 113.3(2) . . ?
C11 C12 C13 110.7(2) . . ?
C12 C13 C18 110.5(2) . . ?
C12 C13 C14 108.7(2) . . ?
C18 C13 C14 110.5(2) . . ?
C12 C13 C17 110.7(2) . . ?
C18 C13 C17 111.2(2) . . ?
C14 C13 C17 105.1(2) . . ?
C15 C14 C8 126.5(2) . . ?
C15 C14 C13 116.0(2) . . ?
C8 C14 C13 117.4(2) . . ?
C14 C15 C15' 129.3(2) . . ?
C14 C15 C16 118.3(2) . . ?
C15' C15 C16 112.2(2) . . ?
O9 C16 O10 118.2(2) . . ?
O9 C16 C15 121.5(3) . . ?
O10 C16 C15 120.3(2) . . ?
O10 C17 C20 105.2(2) . . ?
O10 C17 C13 109.4(2) . . ?
C20 C17 C13 116.7(2) . . ?
C21 C20 C22 104.0(3) . . ?
C21 C20 C17 127.3(3) . . ?
C22 C20 C17 128.7(3) . . ?
C20 C21 O11 108.1(4) . . ?
C23 C22 C20 108.9(5) . . ?
O11 C23 C22 110.4(4) . . ?
C4 C29 C1 93.9(2) . . ?
C8 C30 O12 126.8(2) . . ?
C8 C30 C2 125.0(2) . . ?
O12 C30 C2 108.1(2) . . ?
O5 C32 O4 122.8(4) . . ?
O5 C32 C33 125.1(4) . . ?
O4 C32 C33 112.1(4) . . ?
C34B C33 C34A 59.5(10) . . ?
C34B C33 C35B 59.0(11) . . ?
C34A C33 C35B 116.6(11) . . ?
C34B C33 C32 119.3(9) . . ?
C34A C33 C32 111.4(7) . . ?
C35B C33 C32 110.1(9) . . ?
C34B C33 C35A 107.9(11) . . ?
C34A C33 C35A 125.2(9) . . ?
C35B C33 C35A 64.1(10) . . ?
C32 C33 C35A 119.2(7) . . ?
O2 C36 O1 125.1(3) . . ?
O2 C36 C37 123.2(3) . . ?
O1 C36 C37 111.6(3) . . ?
C39 C37 C36 111.3(5) . . ?
C39 C37 C38 113.1(6) . . ?
C36 C37 C38 107.3(4) . . ?
C36' O1' C1' 123.6(2) . . ?
C32' O4' C3' 118.7(2) . . ?
C7' O8' C31' 115.7(3) . . ?
C16' O9' C17' 118.6(2) . . ?
C23' O11' C21' 105.0(3) . . ?
O1' C1' C29' 122.6(2) . . ?
O1' C1' C2' 110.5(2) . . ?
C29' C1' C2' 102.8(2) . . ?
O1' C1' C10' 107.99(19) . . ?
C29' C1' C10' 103.1(2) . . ?
C2' C1' C10' 109.16(19) . . ?
O3' C2' C30' 110.5(2) . . ?
O3' C2' C1' 107.5(2) . . ?
C30' C2' C1' 115.1(2) . . ?
O3' C2' C3' 109.0(2) . . ?
C30' C2' C3' 112.9(2) . . ?
C1' C2' C3' 101.4(2) . . ?
O4' C3' C4' 113.3(2) . . ?
O4' C3' C2' 111.8(2) . . ?
C4' C3' C2' 104.5(2) . . ?
C28' C4' C3' 111.3(2) . . ?
C28' C4' C29' 116.5(2) . . ?
C3' C4' C29' 99.3(2) . . ?
C28' C4' C5' 118.5(2) . . ?
C3' C4' C5' 106.4(2) . . ?
C29' C4' C5' 102.8(2) . . ?
C6' C5' C4' 114.0(2) . . ?
C6' C5' C10' 114.9(2) . . ?
C4' C5' C10' 104.39(19) . . ?
O6' C6' C7' 111.0(2) . . ?
O6' C6' C5' 111.4(2) . . ?
C7' C6' C5' 112.4(2) . . ?
O7' C7' O8' 124.6(3) . . ?
O7' C7' C6' 125.9(3) . . ?
O8' C7' C6' 109.4(3) . . ?
C30' C8' C14' 121.0(2) . . ?
C30' C8' C9' 120.2(2) . . ?
C14' C8' C9' 118.2(2) . . ?
C8' C9' C10' 116.2(2) . . ?
C8' C9' C11' 110.3(2) . . ?
C10' C9' C11' 110.8(2) . . ?
C19' C10' C1' 109.2(2) . . ?
C19' C10' C9' 105.7(2) . . ?
C1' C10' C9' 112.3(2) . . ?
C19' C10' C5' 114.1(2) . . ?
C1' C10' C5' 100.56(19) . . ?
C9' C10' C5' 114.9(2) . . ?
C12' C11' C9' 113.0(2) . . ?
C11' C12' C13' 111.1(2) . . ?
C12' C13' C17' 111.3(2) . . ?
C12' C13' C18' 110.0(2) . . ?
C17' C13' C18' 112.3(2) . . ?
C12' C13' C14' 109.0(2) . . ?
C17' C13' C14' 103.6(2) . . ?
C18' C13' C14' 110.3(2) . . ?
C15' C14' C8' 127.6(2) . . ?
C15' C14' C13' 115.5(2) . . ?
C8' C14' C13' 116.6(2) . . ?
C14' C15' C16' 119.8(2) . . ?
C14' C15' C15 128.1(2) . . ?
C16' C15' C15 111.9(2) . . ?
O10' C16' O9' 118.7(3) . . ?
O10' C16' C15' 122.2(2) . . ?
O9' C16' C15' 119.1(2) . . ?
O9' C17' C20' 106.3(2) . . ?
O9' C17' C13' 108.9(2) . . ?
C20' C17' C13' 117.3(3) . . ?
C21' C20' C22' 103.4(3) . . ?
C21' C20' C17' 125.3(4) . . ?
C22' C20' C17' 131.3(3) . . ?
C20' C21' O11' 112.3(5) . . ?
C23' C22' C20' 107.9(5) . . ?
C22' C23' O11' 111.3(4) . . ?
C1' C29' C4' 94.3(2) . . ?
C8' C30' O12' 127.3(2) . . ?
C8' C30' C2' 124.3(2) . . ?
O12' C30' C2' 108.2(2) . . ?
O5' C32' O4' 123.0(3) . . ?
O5' C32' C33' 126.3(3) . . ?
O4' C32' C33' 110.6(3) . . ?
C34' C33' C32' 111.1(4) . . ?
C34' C33' C35' 111.9(4) . . ?
C32' C33' C35' 112.4(4) . . ?
O2' C36' O1' 124.6(3) . . ?
O2' C36' C37' 124.1(3) . . ?
O1' C36' C37' 111.3(3) . . ?
C39' C37' C36' 110.6(4) . . ?
C39' C37' C38' 111.0(4) . . ?
C36' C37' C38' 109.6(4) . . ?
N1 C2A C1A 178.6(6) . . ?
N2 C2B C1B 178.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.385
_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_exp_9289
_database_code_depnum_ccdc_archive 'CCDC 1818988'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H84 O24'
_chemical_formula_sum            'C70 H84 O24'
_chemical_formula_weight         1309.37
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(5)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   14.7018(1)
_cell_length_b                   14.7018(1)
_cell_length_c                   53.2893(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9975.00(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    71339
_cell_measurement_theta_min      3.2880
_cell_measurement_theta_max      66.9570

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4176
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7349
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            136495
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         67.02
_reflns_number_total             11839
_reflns_number_gt                11490
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1648P)²+3.5728P] 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       0.00051(11)
_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   0.01(2)
_refine_ls_number_reflns         11839
_refine_ls_number_parameters     805
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.2119
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.159
_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
C1 C 0.3672(3) 0.8890(4) 1.04533(7) 0.0516(9) Uani 1 1 d . . .
C2 C 0.3279(3) 0.7879(4) 1.02960(8) 0.0520(9) Uani 1 1 d . . .
C3 C 0.3130(3) 0.7084(4) 1.05040(9) 0.0580(10) Uani 1 1 d . . .
H3 H 0.2383 0.6553 1.0511 0.070 Uiso 1 1 calc R . .
C4 C 0.3418(3) 0.7717(4) 1.07524(8) 0.0568(10) Uani 1 1 d . . .
C5 C 0.4637(3) 0.8464(3) 1.07520(7) 0.0471(8) Uani 1 1 d . . .
H5 H 0.4956 0.8057 1.0692 0.057 Uiso 1 1 calc R . .
C6 C 0.5121(4) 0.8925(4) 1.10095(8) 0.0570(10) Uani 1 1 d . . .
H6 H 0.5817 0.9532 1.0976 0.068 Uiso 1 1 calc R . .
C7 C 0.5295(4) 0.8202(4) 1.11763(8) 0.0635(11) Uani 1 1 d . . .
C8 C 0.5158(3) 0.8486(3) 1.01352(6) 0.0397(7) Uani 1 1 d . . .
C9 C 0.5571(3) 0.9361(3) 1.03333(6) 0.0408(7) Uani 1 1 d . . .
H9 H 0.5711 0.9988 1.0238 0.049 Uiso 1 1 calc R . .
C10 C 0.4812(3) 0.9296(3) 1.05439(6) 0.0452(8) Uani 1 1 d . . .
C11 C 0.6656(3) 0.9638(3) 1.04412(7) 0.0482(8) Uani 1 1 d . . .
H11A H 0.7170 1.0344 1.0389 0.058 Uiso 1 1 calc R . .
H11B H 0.6620 0.9634 1.0623 0.058 Uiso 1 1 calc R . .
C12 C 0.7021(3) 0.8890(3) 1.03586(7) 0.0464(8) Uani 1 1 d . . .
H12A H 0.6599 0.8219 1.0441 0.056 Uiso 1 1 calc R . .
H12B H 0.7745 0.9166 1.0410 0.056 Uiso 1 1 calc R . .
C13 C 0.6937(3) 0.8723(3) 1.00736(7) 0.0427(7) Uani 1 1 d U . .
C14 C 0.5792(3) 0.8263(3) 0.99961(6) 0.0369(6) Uani 1 1 d . . .
C15 C 0.5511(3) 0.7739(3) 0.97347(6) 0.0382(6) Uani 1 1 d U . .
C16 C 0.6411(3) 0.7599(3) 0.96173(7) 0.0434(7) Uani 1 1 d U . .
C17 C 0.7294(4) 0.7930(4) 1.00169(8) 0.0556(7) Uani 1 1 d U . .
H17 H 0.6838 0.7281 1.0109 0.067 Uiso 1 1 calc R . .
C18 C 0.7614(3) 0.9760(3) 0.99326(8) 0.0507(8) Uani 1 1 d . . .
H18A H 0.7393 1.0253 0.9977 0.076 Uiso 1 1 calc R . .
H18B H 0.7534 0.9633 0.9755 0.076 Uiso 1 1 calc R . .
H18C H 0.8338 1.0042 0.9978 0.076 Uiso 1 1 calc R . .
C19 C 0.5268(4) 1.0413(3) 1.06448(7) 0.0540(9) Uani 1 1 d . . .
H19A H 0.5301 1.0869 1.0512 0.081 Uiso 1 1 calc R . .
H19B H 0.5962 1.0652 1.0709 0.081 Uiso 1 1 calc R . .
H19C H 0.4829 1.0419 1.0777 0.081 Uiso 1 1 calc R . .
C20 C 0.8420(4) 0.8280(4) 1.00829(10) 0.0650(7) Uani 1 1 d U . .
C21 C 0.8794(5) 0.8074(5) 1.03053(12) 0.0735(8) Uani 1 1 d U . .
H21 H 0.8384 0.7694 1.0441 0.088 Uiso 1 1 calc R . .
C22 C 0.9277(4) 0.8868(5) 0.99491(12) 0.0758(8) Uani 1 1 d U . .
H22 H 0.9278 0.9139 0.9791 0.091 Uiso 1 1 calc R . .
C23 C 1.0154(4) 0.9025(5) 1.00714(12) 0.0769(9) Uani 1 1 d U . .
H23 H 1.0843 0.9414 1.0015 0.092 Uiso 1 1 calc RD . .
C28 C 0.2956(4) 0.7008(5) 1.09787(10) 0.0774(15) Uani 1 1 d . . .
H28A H 0.2206 0.6695 1.0977 0.116 Uiso 1 1 calc R . .
H28B H 0.3232 0.7413 1.1129 0.116 Uiso 1 1 calc R . .
H28C H 0.3138 0.6465 1.0973 0.116 Uiso 1 1 calc R . .
C29 C 0.3007(4) 0.8452(4) 1.06942(9) 0.0635(11) Uani 1 1 d . . .
H29A H 0.3184 0.8984 1.0822 0.076 Uiso 1 1 calc R . .
H29B H 0.2257 0.8085 1.0662 0.076 Uiso 1 1 calc R . .
C30 C 0.4027(3) 0.8087(3) 1.00771(7) 0.0446(8) Uani 1 1 d . . .
C31 C 0.6166(10) 0.7226(10) 1.12204(16) 0.129(4) Uani 1 1 d . . .
H31A H 0.6867 0.7395 1.1176 0.193 Uiso 1 1 calc R . .
H31B H 0.5694 0.6490 1.1194 0.193 Uiso 1 1 calc R . .
H31C H 0.6147 0.7393 1.1394 0.193 Uiso 1 1 calc R . .
C36 C 0.3197(4) 0.5499(4) 1.05070(13) 0.0799(11) Uani 1 1 d DU . .
C37A C 0.3814(6) 0.4932(6) 1.0517(2) 0.0815(12) Uani 0.579(16) 1 d PDU A 1
H37A H 0.3953 0.4815 1.0344 0.098 Uiso 0.579(16) 1 calc PR A 1
C38A C 0.4857(7) 0.5593(8) 1.0643(3) 0.097(3) Uani 0.579(16) 1 d PDU A 1
H38A H 0.5082 0.6323 1.0618 0.145 Uiso 0.579(16) 1 calc PR A 1
H38B H 0.5365 0.5441 1.0571 0.145 Uiso 0.579(16) 1 calc PR A 1
H38C H 0.4792 0.5440 1.0819 0.145 Uiso 0.579(16) 1 calc PR A 1
C39A C 0.3163(9) 0.3869(6) 1.0637(3) 0.091(3) Uani 0.579(16) 1 d PDU A 1
H39A H 0.2987 0.3953 1.0805 0.136 Uiso 0.579(16) 1 calc PR A 1
H39B H 0.3557 0.3509 1.0639 0.136 Uiso 0.579(16) 1 calc PR A 1
H39C H 0.2531 0.3466 1.0541 0.136 Uiso 0.579(16) 1 calc PR A 1
C37B C 0.3970(8) 0.5117(9) 1.0543(2) 0.0815(12) Uani 0.421(16) 1 d PDU A 2
H37B H 0.4476 0.5401 1.0405 0.098 Uiso 0.421(16) 1 calc PR A 2
C38B C 0.4580(13) 0.5531(12) 1.0784(3) 0.090(3) Uani 0.421(16) 1 d PDU A 2
H38D H 0.4940 0.6285 1.0783 0.135 Uiso 0.421(16) 1 calc PR A 2
H38E H 0.5082 0.5299 1.0799 0.135 Uiso 0.421(16) 1 calc PR A 2
H38F H 0.4105 0.5274 1.0924 0.135 Uiso 0.421(16) 1 calc PR A 2
C39B C 0.3433(15) 0.3935(9) 1.0527(4) 0.093(3) Uani 0.421(16) 1 d PDU A 2
H39D H 0.2724 0.3635 1.0587 0.140 Uiso 0.421(16) 1 calc PR A 2
H39E H 0.3806 0.3689 1.0629 0.140 Uiso 0.421(16) 1 calc PR A 2
H39F H 0.3428 0.3729 1.0356 0.140 Uiso 0.421(16) 1 calc PR A 2
C32 C 0.3223(6) 1.0243(5) 1.03648(10) 0.0857(13) Uani 1 1 d DU . .
C33A C 0.3235(5) 1.0910(5) 1.01480(11) 0.0950(13) Uani 0.610(18) 1 d PDU B 1
H33A H 0.2889 1.0439 1.0006 0.114 Uiso 0.610(18) 1 calc PR B 1
C34A C 0.2594(9) 1.1414(9) 1.0215(3) 0.105(3) Uani 0.610(18) 1 d PDU B 1
H34A H 0.1860 1.0897 1.0208 0.157 Uiso 0.610(18) 1 calc PR B 1
H34B H 0.2740 1.1968 1.0098 0.157 Uiso 0.610(18) 1 calc PR B 1
H34C H 0.2771 1.1699 1.0382 0.157 Uiso 0.610(18) 1 calc PR B 1
C35A C 0.4337(7) 1.1679(11) 1.0069(3) 0.113(3) Uani 0.610(18) 1 d PDU B 1
H35A H 0.4658 1.2226 1.0192 0.170 Uiso 0.610(18) 1 calc PR B 1
H35B H 0.4325 1.1980 0.9910 0.170 Uiso 0.610(18) 1 calc PR B 1
H35C H 0.4733 1.1325 1.0054 0.170 Uiso 0.610(18) 1 calc PR B 1
C33B C 0.3235(5) 1.0910(5) 1.01480(11) 0.0950(13) Uani 0.390(18) 1 d PDU B 2
H33B H 0.2614 1.0463 1.0046 0.114 Uiso 0.390(18) 1 calc PR B 2
C34B C 0.4175(14) 1.1242(17) 0.9980(4) 0.105(3) Uani 0.390(18) 1 d PDU B 2
H34D H 0.4363 1.0704 0.9979 0.157 Uiso 0.390(18) 1 calc PR B 2
H34E H 0.4754 1.1884 1.0042 0.157 Uiso 0.390(18) 1 calc PR B 2
H34F H 0.4005 1.1349 0.9813 0.157 Uiso 0.390(18) 1 calc PR B 2
C35B C 0.312(2) 1.1826(13) 1.0234(4) 0.105(3) Uani 0.390(18) 1 d PDU B 2
H35D H 0.2960 1.2124 1.0092 0.157 Uiso 0.390(18) 1 calc PR B 2
H35E H 0.3769 1.2349 1.0308 0.157 Uiso 0.390(18) 1 calc PR B 2
H35F H 0.2567 1.1589 1.0355 0.157 Uiso 0.390(18) 1 calc PR B 2
C1' C 0.3892(3) 0.9027(3) 0.91091(8) 0.0502(8) Uani 1 1 d . . .
C2' C 0.4888(3) 0.9216(3) 0.92572(7) 0.0470(8) Uani 1 1 d . . .
C3' C 0.5713(3) 0.9588(3) 0.90405(7) 0.0485(8) Uani 1 1 d . . .
H3' H 0.6165 1.0352 0.9052 0.058 Uiso 1 1 d R . .
C4' C 0.5042(3) 0.9338(3) 0.88008(7) 0.0521(9) Uani 1 1 d . . .
C5' C 0.4279(3) 0.8115(3) 0.87917(7) 0.0466(8) Uani 1 1 d . . .
H5' H 0.4649 0.7777 0.8863 0.056 Uiso 1 1 calc R . .
C6' C 0.3894(4) 0.7657(4) 0.85290(7) 0.0537(9) Uani 1 1 d . . .
H6' H 0.3286 0.6951 0.8550 0.064 Uiso 1 1 calc R . .
C7' C 0.4734(4) 0.7549(4) 0.83860(8) 0.0593(10) Uani 1 1 d . . .
C8' C 0.3907(3) 0.7294(3) 0.93648(6) 0.0391(7) Uani 1 1 d . . .
C9' C 0.3081(3) 0.7054(3) 0.91720(7) 0.0436(7) Uani 1 1 d . . .
H9' H 0.2460 0.6965 0.9262 0.052 Uiso 1 1 calc R . .
C10' C 0.3367(3) 0.7932(3) 0.89784(7) 0.0457(8) Uani 1 1 d . . .
C11' C 0.2785(3) 0.5979(3) 0.90597(7) 0.0498(8) Uani 1 1 d . . .
H11C H 0.2279 0.5813 0.8926 0.060 Uiso 1 1 calc R . .
H11D H 0.3406 0.6010 0.8988 0.060 Uiso 1 1 calc R . .
C12' C 0.2321(4) 0.5113(3) 0.92569(8) 0.0569(10) Uani 1 1 d . . .
H12C H 0.2410 0.4536 0.9199 0.068 Uiso 1 1 calc R . .
H12D H 0.1572 0.4854 0.9267 0.068 Uiso 1 1 calc R . .
C13' C 0.2788(3) 0.5421(3) 0.95265(8) 0.0470(8) Uani 1 1 d . . .
C14' C 0.3795(3) 0.6470(3) 0.95335(6) 0.0386(7) Uani 1 1 d . . .
C15' C 0.4529(3) 0.6669(3) 0.97106(7) 0.0408(7) Uani 1 1 d . . .
C16' C 0.4464(3) 0.5840(3) 0.98697(7) 0.0487(8) Uani 1 1 d . . .
C17' C 0.3031(4) 0.4582(3) 0.96160(8) 0.0549(8) Uani 1 1 d U . .
H17' H 0.3465 0.4504 0.9488 0.066 Uiso 1 1 calc R . .
C18' C 0.2007(4) 0.5512(4) 0.97027(10) 0.0629(11) Uani 1 1 d . . .
H18D H 0.1968 0.6125 0.9660 0.094 Uiso 1 1 calc R . .
H18E H 0.2242 0.5567 0.9873 0.094 Uiso 1 1 calc R . .
H18F H 0.1326 0.4899 0.9685 0.094 Uiso 1 1 calc R . .
C19' C 0.2335(3) 0.7712(4) 0.88542(8) 0.0578(10) Uani 1 1 d . . .
H19D H 0.1830 0.7607 0.8981 0.087 Uiso 1 1 calc R . .
H19E H 0.2070 0.7092 0.8752 0.087 Uiso 1 1 calc R . .
H19F H 0.2460 0.8299 0.8751 0.087 Uiso 1 1 calc R . .
C20' C 0.2077(4) 0.3512(4) 0.96610(10) 0.0670(8) Uani 1 1 d U . .
C21' C 0.1475(5) 0.3138(5) 0.98751(12) 0.0766(9) Uani 1 1 d U . .
H21' H 0.1609 0.3518 1.0023 0.092 Uiso 1 1 calc R . .
C22' C 0.1646(5) 0.2743(5) 0.94909(12) 0.0821(10) Uani 1 1 d U . .
H22' H 0.1886 0.2786 0.9328 0.098 Uiso 1 1 calc R . .
C23' C 0.0812(5) 0.1898(5) 0.95912(13) 0.0867(10) Uani 1 1 d U . .
H23' H 0.0393 0.1254 0.9513 0.104 Uiso 1 1 calc RD . .
C28' C 0.5741(4) 0.9851(4) 0.85707(9) 0.0667(12) Uani 1 1 d . . .
H28D H 0.6227 1.0577 0.8606 0.100 Uiso 1 1 calc R . .
H28E H 0.5310 0.9802 0.8430 0.100 Uiso 1 1 calc R . .
H28F H 0.6122 0.9496 0.8532 0.100 Uiso 1 1 calc R . .
C29' C 0.4353(4) 0.9780(4) 0.88856(8) 0.0580(10) Uani 1 1 d . . .
H29C H 0.3827 0.9684 0.8762 0.070 Uiso 1 1 calc R . .
H29D H 0.4754 1.0511 0.8936 0.070 Uiso 1 1 calc R . .
C30' C 0.4728(3) 0.8270(3) 0.93994(6) 0.0412(7) Uani 1 1 d . . .
C31' C 0.5521(6) 0.7655(7) 0.79964(10) 0.094(2) Uani 1 1 d . . .
H31D H 0.5397 0.7709 0.7822 0.141 Uiso 1 1 calc R . .
H31E H 0.5433 0.6973 0.8030 0.141 Uiso 1 1 calc R . .
H31F H 0.6224 0.8185 0.8039 0.141 Uiso 1 1 calc R . .
C36' C 0.7312(3) 0.9667(3) 0.91436(8) 0.0551(7) Uani 1 1 d U . .
C37' C 0.8061(4) 0.9333(4) 0.90470(9) 0.0607(7) Uani 1 1 d U . .
H37' H 0.7653 0.8575 0.9016 0.073 Uiso 1 1 calc R . .
C38' C 0.8484(5) 0.9857(5) 0.87981(12) 0.0793(11) Uani 1 1 d U . .
H38G H 0.7912 0.9672 0.8684 0.119 Uiso 1 1 calc R . .
H38H H 0.8943 0.9629 0.8731 0.119 Uiso 1 1 calc R . .
H38I H 0.8868 1.0605 0.8821 0.119 Uiso 1 1 calc R . .
C39' C 0.8912(5) 0.9518(6) 0.92292(13) 0.0827(12) Uani 1 1 d U . .
H39G H 0.8925 0.9963 0.9363 0.124 Uiso 1 1 calc R . .
H39H H 0.9578 0.9851 0.9144 0.124 Uiso 1 1 calc R . .
H39I H 0.8780 0.8858 0.9297 0.124 Uiso 1 1 calc R . .
C32' C 0.2837(4) 0.9744(4) 0.92717(9) 0.0719(11) Uani 1 1 d DU . .
C33D C 0.2288(10) 0.9738(10) 0.95116(16) 0.0833(12) Uani 0.400(13) 1 d PDU C 1
H33D H 0.2845 1.0226 0.9625 0.100 Uiso 0.400(13) 1 calc PR C 1
C34D C 0.1588(15) 1.0195(15) 0.9471(4) 0.093(3) Uani 0.400(13) 1 d PDU C 1
H34G H 0.1947 1.0817 0.9370 0.140 Uiso 0.400(13) 1 calc PR C 1
H34H H 0.1411 1.0371 0.9630 0.140 Uiso 0.400(13) 1 calc PR C 1
H34I H 0.0958 0.9690 0.9387 0.140 Uiso 0.400(13) 1 calc PR C 1
C35D C 0.1763(13) 0.8701(11) 0.9646(3) 0.087(3) Uani 0.400(13) 1 d PDU C 1
H35G H 0.1665 0.8155 0.9531 0.131 Uiso 0.400(13) 1 calc PR C 1
H35H H 0.1093 0.8563 0.9708 0.131 Uiso 0.400(13) 1 calc PRD C 1
H35I H 0.2195 0.8724 0.9783 0.131 Uiso 0.400(13) 1 calc PR C 1
C33C C 0.2136(7) 0.9611(7) 0.94919(15) 0.0833(12) Uani 0.600(13) 1 d PDU C 2
H33C H 0.2518 0.9608 0.9642 0.100 Uiso 0.600(13) 1 calc PR C 2
C34C C 0.1993(10) 1.0553(7) 0.9515(3) 0.090(2) Uani 0.600(13) 1 d PDU C 2
H34J H 0.2663 1.1171 0.9542 0.136 Uiso 0.600(13) 1 calc PR C 2
H34K H 0.1540 1.0456 0.9655 0.136 Uiso 0.600(13) 1 calc PR C 2
H34L H 0.1685 1.0633 0.9364 0.136 Uiso 0.600(13) 1 calc PR C 2
C35C C 0.1135(9) 0.8582(7) 0.9489(3) 0.109(3) Uani 0.600(13) 1 d PDU C 2
H35J H 0.0717 0.8558 0.9348 0.163 Uiso 0.600(13) 1 calc PR C 2
H35K H 0.0755 0.8504 0.9642 0.163 Uiso 0.600(13) 1 calc PR C 2
H35L H 0.1291 0.8023 0.9476 0.163 Uiso 0.600(13) 1 calc PR C 2
O1 O 0.3580(3) 0.9625(3) 1.02933(7) 0.0686(8) Uani 1 1 d . B .
O2 O 0.2948(6) 1.0285(6) 1.05728(10) 0.127(2) Uani 1 1 d . B .
O3 O 0.2270(3) 0.7557(3) 1.01918(7) 0.0723(9) Uani 1 1 d . . .
H3A H 0.1828 0.7300 1.0303 0.108 Uiso 1 1 d R . .
O4 O 0.2248(5) 0.5001(4) 1.05344(16) 0.1255(17) Uani 1 1 d U A .
O5 O 0.3717(3) 0.6545(2) 1.04721(7) 0.0634(7) Uani 1 1 d U A .
O6 O 0.4547(4) 0.9312(3) 1.11437(6) 0.0786(11) Uani 1 1 d . . .
H6A H 0.4390 0.9037 1.1283 0.118 Uiso 1 1 calc R . .
O7 O 0.5018(4) 0.8026(4) 1.13919(7) 0.0835(11) Uani 1 1 d . . .
O8 O 0.5848(4) 0.7835(4) 1.10641(8) 0.0887(12) Uani 1 1 d . . .
O9 O 0.6378(2) 0.7424(2) 0.93945(6) 0.0573(7) Uani 1 1 d U . .
O10 O 0.7209(2) 0.7683(3) 0.97493(6) 0.0573(6) Uani 1 1 d U . .
O11 O 0.9833(4) 0.8513(4) 1.02891(10) 0.0888(8) Uani 1 1 d U . .
O12 O 0.3678(3) 0.7995(4) 0.98702(6) 0.0751(11) Uani 1 1 d . . .
O1' O 0.3183(3) 0.9061(3) 0.92856(6) 0.0630(8) Uani 1 1 d . C .
O2' O 0.2978(6) 1.0303(5) 0.90966(12) 0.119(2) Uani 1 1 d . C .
O3' O 0.5188(3) 1.0069(2) 0.94264(6) 0.0575(7) Uani 1 1 d . . .
H3'A H 0.5106 1.0525 0.9359 0.086 Uiso 1 1 d R . .
O4' O 0.7509(3) 1.0340(3) 0.92961(7) 0.0707(8) Uani 1 1 d U . .
O5' O 0.6374(2) 0.9126(2) 0.90291(5) 0.0499(5) Uani 1 1 d U . .
O6' O 0.3553(3) 0.8275(3) 0.83960(6) 0.0624(8) Uani 1 1 d . . .
H6'A H 0.2992 0.7887 0.8327 0.094 Uiso 1 1 calc R . .
O7' O 0.5237(4) 0.7199(4) 0.84793(7) 0.0842(12) Uani 1 1 d . . .
O8' O 0.4790(3) 0.7798(4) 0.81438(6) 0.0763(10) Uani 1 1 d . . .
O9' O 0.5139(3) 0.5980(2) 1.00211(7) 0.0672(9) Uani 1 1 d . . .
O12' O 0.5493(2) 0.85222(19) 0.95729(4) 0.0424(5) Uani 1 1 d . . .
O10' O 0.3620(2) 0.4872(2) 0.98516(5) 0.0534(6) Uani 1 1 d . . .
O11' O 0.0693(4) 0.2185(4) 0.98436(9) 0.0941(9) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.435(6) . ?
C1 C2 1.545(6) . ?
C1 C29 1.546(6) . ?
C1 C10 1.549(6) . ?
C2 O3 1.425(5) . ?
C2 C30 1.525(5) . ?
C2 C3 1.545(7) . ?
C3 O5 1.444(6) . ?
C3 C4 1.551(6) . ?
C3 H3 0.9800 . ?
C4 C29 1.510(7) . ?
C4 C28 1.515(6) . ?
C4 C5 1.565(6) . ?
C5 C6 1.538(6) . ?
C5 C10 1.574(5) . ?
C5 H5 0.9800 . ?
C6 O6 1.424(6) . ?
C6 C7 1.502(7) . ?
C6 H6 0.9800 . ?
C7 O7 1.203(6) . ?
C7 O8 1.323(7) . ?
C8 C14 1.354(5) . ?
C8 C30 1.494(5) . ?
C8 C9 1.535(5) . ?
C9 C11 1.546(5) . ?
C9 C10 1.551(5) . ?
C9 H9 0.9800 . ?
C10 C19 1.528(5) . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.534(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.525(5) . ?
C13 C17 1.528(6) . ?
C13 C18 1.537(5) . ?
C14 C15 1.544(4) . ?
C15 O12' 1.449(4) . ?
C15 C15' 1.518(5) . ?
C15 C16 1.566(5) . ?
C16 O9 1.211(5) . ?
C16 O10 1.320(5) . ?
C17 O10 1.461(5) . ?
C17 C20 1.510(7) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.325(8) . ?
C20 C21 1.401(8) . ?
C21 O11 1.331(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(8) . ?
C22 H22 0.9300 . ?
C23 O11 1.334(8) . ?
C23 H23 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O12 1.194(5) . ?
C31 O8 1.460(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C36 O4 1.218(8) . ?
C36 O5 1.344(6) . ?
C36 C37A 1.509(2) . ?
C36 C37B 1.511(2) . ?
C37A C38A 1.501(6) . ?
C37A C39A 1.506(6) . ?
C37A H37A 0.9800 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C37B C38B 1.509(6) . ?
C37B C39B 1.510(6) . ?
C37B H37B 0.9800 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C32 O2 1.192(8) . ?
C32 O1 1.313(7) . ?
C32 C33A 1.5099(16) . ?
C33A C35A 1.499(6) . ?
C33A C34A 1.506(5) . ?
C33A H33A 0.9800 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C1' O1' 1.423(5) . ?
C1' C29' 1.534(6) . ?
C1' C10' 1.559(6) . ?
C1' C2' 1.561(6) . ?
C2' O3' 1.423(5) . ?
C2' C30' 1.496(5) . ?
C2' C3' 1.562(5) . ?
C3' O5' 1.438(5) . ?
C3' C4' 1.541(5) . ?
C3' H3' 0.9799 . ?
C4' C29' 1.521(6) . ?
C4' C28' 1.534(6) . ?
C4' C5' 1.573(6) . ?
C5' C6' 1.534(5) . ?
C5' C10' 1.581(5) . ?
C5' H5' 0.9800 . ?
C6' O6' 1.427(5) . ?
C6' C7' 1.525(6) . ?
C6' H6' 0.9800 . ?
C7' O7' 1.199(6) . ?
C7' O8' 1.333(6) . ?
C8' C30' 1.348(5) . ?
C8' C14' 1.450(5) . ?
C8' C9' 1.493(5) . ?
C9' C11' 1.537(5) . ?
C9' C10' 1.538(5) . ?
C9' H9' 0.9800 . ?
C10' C19' 1.534(5) . ?
C11' C12' 1.524(6) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' C13' 1.559(6) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C14' 1.514(5) . ?
C13' C17' 1.522(6) . ?
C13' C18' 1.539(6) . ?
C14' C15' 1.351(5) . ?
C15' C16' 1.449(5) . ?
C16' O9' 1.214(5) . ?
C16' O10' 1.344(5) . ?
C17' O10' 1.462(5) . ?
C17' C20' 1.514(7) . ?
C17' H17' 0.9800 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' C22' 1.336(8) . ?
C20' C21' 1.379(8) . ?
C21' O11' 1.304(8) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.345(9) . ?
C22' H22' 0.9300 . ?
C23' O11' 1.447(9) . ?
C23' H23' 0.9300 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' O12' 1.357(4) . ?
C31' O8' 1.429(7) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C36' O4' 1.199(6) . ?
C36' O5' 1.345(5) . ?
C36' C37' 1.504(7) . ?
C37' C39' 1.497(7) . ?
C37' C38' 1.504(8) . ?
C37' H37' 0.9800 . ?
C38' H38G 0.9600 . ?
C38' H38H 0.9600 . ?
C38' H38I 0.9600 . ?
C39' H39G 0.9600 . ?
C39' H39H 0.9600 . ?
C39' H39I 0.9600 . ?
C32' O2' 1.191(7) . ?
C32' O1' 1.335(6) . ?
C32' C33C 1.509(2) . ?
C32' C33D 1.509(2) . ?
C33D C34D 1.500(6) . ?
C33D C35D 1.501(6) . ?
C33D H33D 0.9800 . ?
C34D H34G 0.9600 . ?
C34D H34H 0.9600 . ?
C34D H34I 0.9600 . ?
C35D H35G 0.9600 . ?
C35D H35H 0.9600 . ?
C35D H35I 0.9600 . ?
C33C C35C 1.492(6) . ?
C33C C34C 1.506(5) . ?
C33C H33C 0.9800 . ?
C34C H34J 0.9600 . ?
C34C H34K 0.9600 . ?
C34C H34L 0.9600 . ?
C35C H35J 0.9600 . ?
C35C H35K 0.9600 . ?
C35C H35L 0.9600 . ?
O3 H3A 0.8201 . ?
O6 H6A 0.8200 . ?
O3' H3'A 0.8199 . ?
O6' H6'A 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
O1 C1 C2 105.8(3) . . ?
O1 C1 C29 122.0(4) . . ?
C2 C1 C29 101.3(4) . . ?
O1 C1 C10 112.7(4) . . ?
C2 C1 C10 110.5(3) . . ?
C29 C1 C10 103.8(3) . . ?
O3 C2 C30 107.1(3) . . ?
O3 C2 C1 111.0(4) . . ?
C30 C2 C1 109.7(3) . . ?
O3 C2 C3 107.3(4) . . ?
C30 C2 C3 121.0(4) . . ?
C1 C2 C3 100.5(3) . . ?
O5 C3 C2 115.7(3) . . ?
O5 C3 C4 111.8(4) . . ?
C2 C3 C4 105.4(4) . . ?
O5 C3 H3 107.9 . . ?
C2 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C29 C4 C28 117.0(4) . . ?
C29 C4 C3 99.6(4) . . ?
C28 C4 C3 111.8(4) . . ?
C29 C4 C5 103.0(4) . . ?
C28 C4 C5 116.5(4) . . ?
C3 C4 C5 107.1(3) . . ?
C6 C5 C4 115.0(3) . . ?
C6 C5 C10 115.2(3) . . ?
C4 C5 C10 103.4(3) . . ?
C6 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
C10 C5 H5 107.6 . . ?
O6 C6 C7 109.3(4) . . ?
O6 C6 C5 112.8(4) . . ?
C7 C6 C5 114.9(4) . . ?
O6 C6 H6 106.4 . . ?
C7 C6 H6 106.4 . . ?
C5 C6 H6 106.4 . . ?
O7 C7 O8 123.7(5) . . ?
O7 C7 C6 123.9(5) . . ?
O8 C7 C6 112.2(4) . . ?
C14 C8 C30 123.9(3) . . ?
C14 C8 C9 123.3(3) . . ?
C30 C8 C9 111.6(3) . . ?
C8 C9 C11 113.6(3) . . ?
C8 C9 C10 118.4(3) . . ?
C11 C9 C10 111.2(3) . . ?
C8 C9 H9 103.9 . . ?
C11 C9 H9 103.9 . . ?
C10 C9 H9 103.9 . . ?
C19 C10 C1 109.4(3) . . ?
C19 C10 C9 105.8(3) . . ?
C1 C10 C9 113.9(3) . . ?
C19 C10 C5 113.6(3) . . ?
C1 C10 C5 101.3(3) . . ?
C9 C10 C5 113.0(3) . . ?
C12 C11 C9 113.2(3) . . ?
C12 C11 H11A 108.9 . . ?
C9 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C9 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 112.1(3) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C17 109.4(3) . . ?
C14 C13 C12 108.8(3) . . ?
C17 C13 C12 106.7(3) . . ?
C14 C13 C18 109.3(3) . . ?
C17 C13 C18 111.2(3) . . ?
C12 C13 C18 111.4(3) . . ?
C8 C14 C13 119.0(3) . . ?
C8 C14 C15 124.8(3) . . ?
C13 C14 C15 115.2(3) . . ?
O12' C15 C15' 112.8(3) . . ?
O12' C15 C14 104.3(3) . . ?
C15' C15 C14 118.1(3) . . ?
O12' C15 C16 102.6(3) . . ?
C15' C15 C16 105.0(3) . . ?
C14 C15 C16 113.1(3) . . ?
O9 C16 O10 118.7(3) . . ?
O9 C16 C15 118.3(3) . . ?
O10 C16 C15 123.0(3) . . ?
O10 C17 C20 104.8(4) . . ?
O10 C17 C13 111.3(3) . . ?
C20 C17 C13 115.5(4) . . ?
O10 C17 H17 108.3 . . ?
C20 C17 H17 108.3 . . ?
C13 C17 H17 108.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 104.4(5) . . ?
C22 C20 C17 128.3(5) . . ?
C21 C20 C17 127.3(5) . . ?
O11 C21 C20 108.6(5) . . ?
O11 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
C20 C22 C23 111.4(6) . . ?
C20 C22 H22 124.3 . . ?
C23 C22 H22 124.3 . . ?
O11 C23 C22 106.5(5) . . ?
O11 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 C1 94.2(3) . . ?
C4 C29 H29A 112.9 . . ?
C1 C29 H29A 112.9 . . ?
C4 C29 H29B 112.9 . . ?
C1 C29 H29B 112.9 . . ?
H29A C29 H29B 110.3 . . ?
O12 C30 C8 124.5(4) . . ?
O12 C30 C2 117.3(4) . . ?
C8 C30 C2 118.0(3) . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C36 O5 122.0(5) . . ?
O4 C36 C37A 119.2(6) . . ?
O5 C36 C37A 118.9(5) . . ?
O4 C36 C37B 127.6(7) . . ?
O5 C36 C37B 109.9(6) . . ?
C37A C36 C37B 11.0(6) . . ?
C38A C37A C39A 113.5(6) . . ?
C38A C37A C36 111.1(7) . . ?
C39A C37A C36 110.1(7) . . ?
C38A C37A H37A 107.3 . . ?
C39A C37A H37A 107.3 . . ?
C36 C37A H37A 107.3 . . ?
C38B C37B C39B 112.1(6) . . ?
C38B C37B C36 111.3(8) . . ?
C39B C37B C36 111.3(9) . . ?
C38B C37B H37B 107.3 . . ?
C39B C37B H37B 107.3 . . ?
C36 C37B H37B 107.3 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
O2 C32 O1 124.7(5) . . ?
O2 C32 C33A 124.9(6) . . ?
O1 C32 C33A 110.4(5) . . ?
C35A C33A C34A 113.7(5) . . ?
C35A C33A C32 111.2(7) . . ?
C34A C33A C32 109.3(6) . . ?
C35A C33A H33A 107.4 . . ?
C34A C33A H33A 107.4 . . ?
C32 C33A H33A 107.4 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O1' C1' C29' 123.7(3) . . ?
O1' C1' C10' 109.8(3) . . ?
C29' C1' C10' 102.2(3) . . ?
O1' C1' C2' 107.3(3) . . ?
C29' C1' C2' 103.2(3) . . ?
C10' C1' C2' 110.3(3) . . ?
O3' C2' C30' 109.5(3) . . ?
O3' C2' C1' 109.1(3) . . ?
C30' C2' C1' 113.1(3) . . ?
O3' C2' C3' 108.4(3) . . ?
C30' C2' C3' 115.7(3) . . ?
C1' C2' C3' 100.6(3) . . ?
O5' C3' C4' 110.8(3) . . ?
O5' C3' C2' 117.1(3) . . ?
C4' C3' C2' 103.7(3) . . ?
O5' C3' H3' 108.2 . . ?
C4' C3' H3' 108.2 . . ?
C2' C3' H3' 108.4 . . ?
C29' C4' C28' 116.9(4) . . ?
C29' C4' C3' 97.8(3) . . ?
C28' C4' C3' 110.7(4) . . ?
C29' C4' C5' 104.5(3) . . ?
C28' C4' C5' 117.2(4) . . ?
C3' C4' C5' 107.7(3) . . ?
C6' C5' C4' 115.2(3) . . ?
C6' C5' C10' 113.9(3) . . ?
C4' C5' C10' 103.6(3) . . ?
C6' C5' H5' 107.9 . . ?
C4' C5' H5' 107.9 . . ?
C10' C5' H5' 107.9 . . ?
O6' C6' C7' 112.3(4) . . ?
O6' C6' C5' 110.1(3) . . ?
C7' C6' C5' 111.2(3) . . ?
O6' C6' H6' 107.7 . . ?
C7' C6' H6' 107.7 . . ?
C5' C6' H6' 107.7 . . ?
O7' C7' O8' 123.5(4) . . ?
O7' C7' C6' 122.9(4) . . ?
O8' C7' C6' 113.4(4) . . ?
C30' C8' C14' 118.1(3) . . ?
C30' C8' C9' 122.3(3) . . ?
C14' C8' C9' 119.4(3) . . ?
C8' C9' C11' 106.7(3) . . ?
C8' C9' C10' 114.5(3) . . ?
C11' C9' C10' 114.9(3) . . ?
C8' C9' H9' 106.7 . . ?
C11' C9' H9' 106.7 . . ?
C10' C9' H9' 106.7 . . ?
C19' C10' C9' 106.6(3) . . ?
C19' C10' C1' 109.8(3) . . ?
C9' C10' C1' 110.7(3) . . ?
C19' C10' C5' 115.4(3) . . ?
C9' C10' C5' 114.7(3) . . ?
C1' C10' C5' 99.5(3) . . ?
C12' C11' C9' 111.7(3) . . ?
C12' C11' H11C 109.3 . . ?
C9' C11' H11C 109.3 . . ?
C12' C11' H11D 109.3 . . ?
C9' C11' H11D 109.3 . . ?
H11C C11' H11D 107.9 . . ?
C11' C12' C13' 116.4(3) . . ?
C11' C12' H12C 108.2 . . ?
C13' C12' H12C 108.2 . . ?
C11' C12' H12D 108.2 . . ?
C13' C12' H12D 108.2 . . ?
H12C C12' H12D 107.3 . . ?
C14' C13' C17' 108.1(3) . . ?
C14' C13' C18' 106.8(3) . . ?
C17' C13' C18' 111.5(4) . . ?
C14' C13' C12' 112.5(3) . . ?
C17' C13' C12' 107.5(3) . . ?
C18' C13' C12' 110.4(4) . . ?
C15' C14' C8' 120.5(3) . . ?
C15' C14' C13' 120.4(3) . . ?
C8' C14' C13' 118.7(3) . . ?
C14' C15' C16' 121.1(3) . . ?
C14' C15' C15 121.8(3) . . ?
C16' C15' C15 116.8(3) . . ?
O9' C16' O10' 118.1(3) . . ?
O9' C16' C15' 122.8(4) . . ?
O10' C16' C15' 119.1(3) . . ?
O10' C17' C20' 105.8(4) . . ?
O10' C17' C13' 112.2(3) . . ?
C20' C17' C13' 114.8(4) . . ?
O10' C17' H17' 107.9 . . ?
C20' C17' H17' 107.9 . . ?
C13' C17' H17' 107.9 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C10' C19' H19D 109.5 . . ?
C10' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C10' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C22' C20' C21' 106.6(5) . . ?
C22' C20' C17' 124.9(5) . . ?
C21' C20' C17' 128.5(5) . . ?
O11' C21' C20' 111.6(5) . . ?
O11' C21' H21' 124.2 . . ?
C20' C21' H21' 124.2 . . ?
C20' C22' C23' 109.9(6) . . ?
C20' C22' H22' 125.1 . . ?
C23' C22' H22' 125.1 . . ?
C22' C23' O11' 106.7(5) . . ?
C22' C23' H23' 126.7 . . ?
O11' C23' H23' 126.7 . . ?
C4' C28' H28D 109.5 . . ?
C4' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C4' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C4' C29' C1' 94.0(3) . . ?
C4' C29' H29C 112.9 . . ?
C1' C29' H29C 112.9 . . ?
C4' C29' H29D 112.9 . . ?
C1' C29' H29D 112.9 . . ?
H29C C29' H29D 110.3 . . ?
C8' C30' O12' 124.2(3) . . ?
C8' C30' C2' 124.2(3) . . ?
O12' C30' C2' 111.6(3) . . ?
O8' C31' H31D 109.5 . . ?
O8' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
O8' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
O4' C36' O5' 123.3(4) . . ?
O4' C36' C37' 125.9(4) . . ?
O5' C36' C37' 110.7(4) . . ?
C39' C37' C38' 112.6(5) . . ?
C39' C37' C36' 113.6(4) . . ?
C38' C37' C36' 108.5(4) . . ?
C39' C37' H37' 107.2 . . ?
C38' C37' H37' 107.2 . . ?
C36' C37' H37' 107.2 . . ?
C37' C38' H38G 109.5 . . ?
C37' C38' H38H 109.5 . . ?
H38G C38' H38H 109.5 . . ?
C37' C38' H38I 109.5 . . ?
H38G C38' H38I 109.5 . . ?
H38H C38' H38I 109.5 . . ?
C37' C39' H39G 109.5 . . ?
C37' C39' H39H 109.5 . . ?
H39G C39' H39H 109.5 . . ?
C37' C39' H39I 109.5 . . ?
H39G C39' H39I 109.5 . . ?
H39H C39' H39I 109.5 . . ?
O2' C32' O1' 124.2(4) . . ?
O2' C32' C33C 124.8(6) . . ?
O1' C32' C33C 110.6(5) . . ?
O2' C32' C33D 125.2(6) . . ?
O1' C32' C33D 110.6(6) . . ?
C33C C32' C33D 8.8(8) . . ?
C34D C33D C35D 113.8(6) . . ?
C34D C33D C32' 111.1(9) . . ?
C35D C33D C32' 114.3(8) . . ?
C34D C33D H33D 105.6 . . ?
C35D C33D H33D 105.6 . . ?
C32' C33D H33D 105.6 . . ?
C35C C33C C34C 114.4(6) . . ?
C35C C33C C32' 112.8(7) . . ?
C34C C33C C32' 110.3(7) . . ?
C35C C33C H33C 106.2 . . ?
C34C C33C H33C 106.2 . . ?
C32' C33C H33C 106.2 . . ?
C33C C34C H34J 109.5 . . ?
C33C C34C H34K 109.5 . . ?
H34J C34C H34K 109.5 . . ?
C33C C34C H34L 109.5 . . ?
H34J C34C H34L 109.5 . . ?
H34K C34C H34L 109.5 . . ?
C33C C35C H35J 109.5 . . ?
C33C C35C H35K 109.5 . . ?
H35J C35C H35K 109.5 . . ?
C33C C35C H35L 109.5 . . ?
H35J C35C H35L 109.5 . . ?
H35K C35C H35L 109.5 . . ?
C32 O1 C1 124.7(4) . . ?
C2 O3 H3A 109.0 . . ?
C36 O5 C3 117.3(4) . . ?
C6 O6 H6A 109.5 . . ?
C7 O8 C31 116.3(5) . . ?
C16 O10 C17 120.3(3) . . ?
C21 O11 C23 109.0(5) . . ?
C32' O1' C1' 123.4(4) . . ?
C2' O3' H3'A 109.6 . . ?
C36' O5' C3' 115.9(3) . . ?
C6' O6' H6'A 109.5 . . ?
C7' O8' C31' 116.1(4) . . ?
C30' O12' C15 122.0(3) . . ?
C16' O10' C17' 118.0(3) . . ?
C21' O11' C23' 105.3(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
O1 C1 C2 O3 -52.1(4) . . . . ?
C29 C1 C2 O3 76.0(4) . . . . ?
C10 C1 C2 O3 -174.4(3) . . . . ?
O1 C1 C2 C30 66.1(4) . . . . ?
C29 C1 C2 C30 -165.8(3) . . . . ?
C10 C1 C2 C30 -56.3(4) . . . . ?
O1 C1 C2 C3 -165.4(3) . . . . ?
C29 C1 C2 C3 -37.2(4) . . . . ?
C10 C1 C2 C3 72.3(4) . . . . ?
O3 C2 C3 O5 121.6(4) . . . . ?
C30 C2 C3 O5 -1.6(6) . . . . ?
C1 C2 C3 O5 -122.4(4) . . . . ?
O3 C2 C3 C4 -114.4(4) . . . . ?
C30 C2 C3 C4 122.4(4) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
O5 C3 C4 C29 161.7(4) . . . . ?
C2 C3 C4 C29 35.2(4) . . . . ?
O5 C3 C4 C28 -74.0(5) . . . . ?
C2 C3 C4 C28 159.5(4) . . . . ?
O5 C3 C4 C5 54.7(5) . . . . ?
C2 C3 C4 C5 -71.7(4) . . . . ?
C29 C4 C5 C6 92.3(4) . . . . ?
C28 C4 C5 C6 -37.2(6) . . . . ?
C3 C4 C5 C6 -163.2(4) . . . . ?
C29 C4 C5 C10 -34.2(4) . . . . ?
C28 C4 C5 C10 -163.7(4) . . . . ?
C3 C4 C5 C10 70.3(4) . . . . ?
C4 C5 C6 O6 -45.6(5) . . . . ?
C10 C5 C6 O6 74.5(5) . . . . ?
C4 C5 C6 C7 80.5(5) . . . . ?
C10 C5 C6 C7 -159.3(4) . . . . ?
O6 C6 C7 O7 -2.7(7) . . . . ?
C5 C6 C7 O7 -130.7(6) . . . . ?
O6 C6 C7 O8 -178.4(5) . . . . ?
C5 C6 C7 O8 53.6(6) . . . . ?
C14 C8 C9 C11 -24.6(5) . . . . ?
C30 C8 C9 C11 167.8(3) . . . . ?
C14 C8 C9 C10 -157.9(3) . . . . ?
C30 C8 C9 C10 34.5(4) . . . . ?
O1 C1 C10 C19 48.8(4) . . . . ?
C2 C1 C10 C19 167.0(3) . . . . ?
C29 C1 C10 C19 -85.2(4) . . . . ?
O1 C1 C10 C9 -69.4(4) . . . . ?
C2 C1 C10 C9 48.8(4) . . . . ?
C29 C1 C10 C9 156.6(3) . . . . ?
O1 C1 C10 C5 169.0(3) . . . . ?
C2 C1 C10 C5 -72.8(4) . . . . ?
C29 C1 C10 C5 35.0(4) . . . . ?
C8 C9 C10 C19 -158.9(3) . . . . ?
C11 C9 C10 C19 66.7(4) . . . . ?
C8 C9 C10 C1 -38.7(5) . . . . ?
C11 C9 C10 C1 -173.0(3) . . . . ?
C8 C9 C10 C5 76.1(4) . . . . ?
C11 C9 C10 C5 -58.2(4) . . . . ?
C6 C5 C10 C19 -10.1(5) . . . . ?
C4 C5 C10 C19 116.3(4) . . . . ?
C6 C5 C10 C1 -127.3(4) . . . . ?
C4 C5 C10 C1 -0.9(4) . . . . ?
C6 C5 C10 C9 110.5(4) . . . . ?
C4 C5 C10 C9 -123.2(3) . . . . ?
C8 C9 C11 C12 -8.4(4) . . . . ?
C10 C9 C11 C12 128.2(3) . . . . ?
C9 C11 C12 C13 49.9(4) . . . . ?
C11 C12 C13 C14 -60.3(4) . . . . ?
C11 C12 C13 C17 -178.2(3) . . . . ?
C11 C12 C13 C18 60.3(4) . . . . ?
C30 C8 C14 C13 179.6(3) . . . . ?
C9 C8 C14 C13 13.6(5) . . . . ?
C30 C8 C14 C15 11.5(5) . . . . ?
C9 C8 C14 C15 -154.6(3) . . . . ?
C17 C13 C14 C8 144.7(3) . . . . ?
C12 C13 C14 C8 28.4(4) . . . . ?
C18 C13 C14 C8 -93.4(4) . . . . ?
C17 C13 C14 C15 -46.1(4) . . . . ?
C12 C13 C14 C15 -162.3(3) . . . . ?
C18 C13 C14 C15 75.9(4) . . . . ?
C8 C14 C15 O12' 68.2(4) . . . . ?
C13 C14 C15 O12' -100.4(3) . . . . ?
C8 C14 C15 C15' -57.9(5) . . . . ?
C13 C14 C15 C15' 133.5(3) . . . . ?
C8 C14 C15 C16 178.9(3) . . . . ?
C13 C14 C15 C16 10.3(4) . . . . ?
O12' C15 C16 O9 -51.8(4) . . . . ?
C15' C15 C16 O9 66.3(4) . . . . ?
C14 C15 C16 O9 -163.5(3) . . . . ?
O12' C15 C16 O10 127.0(4) . . . . ?
C15' C15 C16 O10 -115.0(4) . . . . ?
C14 C15 C16 O10 15.2(5) . . . . ?
C14 C13 C17 O10 60.5(4) . . . . ?
C12 C13 C17 O10 177.9(3) . . . . ?
C18 C13 C17 O10 -60.4(4) . . . . ?
C14 C13 C17 C20 179.7(4) . . . . ?
C12 C13 C17 C20 -62.8(5) . . . . ?
C18 C13 C17 C20 58.9(5) . . . . ?
O10 C17 C20 C22 39.4(7) . . . . ?
C13 C17 C20 C22 -83.4(7) . . . . ?
O10 C17 C20 C21 -142.6(5) . . . . ?
C13 C17 C20 C21 94.6(6) . . . . ?
C22 C20 C21 O11 -2.1(7) . . . . ?
C17 C20 C21 O11 179.6(5) . . . . ?
C21 C20 C22 C23 1.1(7) . . . . ?
C17 C20 C22 C23 179.4(5) . . . . ?
C20 C22 C23 O11 0.3(8) . . . . ?
C28 C4 C29 C1 -177.0(4) . . . . ?
C3 C4 C29 C1 -56.4(4) . . . . ?
C5 C4 C29 C1 53.8(4) . . . . ?
O1 C1 C29 C4 176.0(4) . . . . ?
C2 C1 C29 C4 59.3(4) . . . . ?
C10 C1 C29 C4 -55.4(4) . . . . ?
C14 C8 C30 O12 -37.9(6) . . . . ?
C9 C8 C30 O12 129.6(4) . . . . ?
C14 C8 C30 C2 148.2(4) . . . . ?
C9 C8 C30 C2 -44.3(4) . . . . ?
O3 C2 C30 O12 2.9(6) . . . . ?
C1 C2 C30 O12 -117.6(4) . . . . ?
C3 C2 C30 O12 126.2(5) . . . . ?
O3 C2 C30 C8 177.3(3) . . . . ?
C1 C2 C30 C8 56.8(5) . . . . ?
C3 C2 C30 C8 -59.5(5) . . . . ?
O4 C36 C37A C38A -143.4(10) . . . . ?
O5 C36 C37A C38A 35.5(11) . . . . ?
C37B C36 C37A C38A -1(4) . . . . ?
O4 C36 C37A C39A -16.8(12) . . . . ?
O5 C36 C37A C39A 162.0(8) . . . . ?
C37B C36 C37A C39A 125(4) . . . . ?
O4 C36 C37B C38B -104.9(13) . . . . ?
O5 C36 C37B C38B 66.4(12) . . . . ?
C37A C36 C37B C38B -147(5) . . . . ?
O4 C36 C37B C39B 20.9(16) . . . . ?
O5 C36 C37B C39B -167.8(10) . . . . ?
C37A C36 C37B C39B -22(4) . . . . ?
O2 C32 C33A C35A 111.6(11) . . . . ?
O1 C32 C33A C35A -67.1(10) . . . . ?
O2 C32 C33A C34A -14.8(11) . . . . ?
O1 C32 C33A C34A 166.6(7) . . . . ?
O1' C1' C2' O3' -45.0(4) . . . . ?
C29' C1' C2' O3' 87.0(4) . . . . ?
C10' C1' C2' O3' -164.6(3) . . . . ?
O1' C1' C2' C30' 77.1(4) . . . . ?
C29' C1' C2' C30' -150.9(3) . . . . ?
C10' C1' C2' C30' -42.4(4) . . . . ?
O1' C1' C2' C3' -158.9(3) . . . . ?
C29' C1' C2' C3' -26.9(4) . . . . ?
C10' C1' C2' C3' 81.6(4) . . . . ?
O3' C2' C3' O5' 111.8(4) . . . . ?
C30' C2' C3' O5' -11.6(5) . . . . ?
C1' C2' C3' O5' -133.8(3) . . . . ?
O3' C2' C3' C4' -125.8(3) . . . . ?
C30' C2' C3' C4' 110.8(4) . . . . ?
C1' C2' C3' C4' -11.4(4) . . . . ?
O5' C3' C4' C29' 172.5(3) . . . . ?
C2' C3' C4' C29' 46.0(4) . . . . ?
O5' C3' C4' C28' -64.8(5) . . . . ?
C2' C3' C4' C28' 168.7(4) . . . . ?
O5' C3' C4' C5' 64.5(4) . . . . ?
C2' C3' C4' C5' -62.0(4) . . . . ?
C29' C4' C5' C6' 101.5(4) . . . . ?
C28' C4' C5' C6' -29.7(5) . . . . ?
C3' C4' C5' C6' -155.3(3) . . . . ?
C29' C4' C5' C10' -23.5(4) . . . . ?
C28' C4' C5' C10' -154.7(4) . . . . ?
C3' C4' C5' C10' 79.7(4) . . . . ?
C4' C5' C6' O6' -46.9(5) . . . . ?
C10' C5' C6' O6' 72.6(4) . . . . ?
C4' C5' C6' C7' 78.3(5) . . . . ?
C10' C5' C6' C7' -162.3(4) . . . . ?
O6' C6' C7' O7' 168.5(5) . . . . ?
C5' C6' C7' O7' 44.7(7) . . . . ?
O6' C6' C7' O8' -16.7(6) . . . . ?
C5' C6' C7' O8' -140.6(4) . . . . ?
C30' C8' C9' C11' 141.9(3) . . . . ?
C14' C8' C9' C11' -42.5(4) . . . . ?
C30' C8' C9' C10' 13.6(5) . . . . ?
C14' C8' C9' C10' -170.8(3) . . . . ?
C8' C9' C10' C19' -162.3(3) . . . . ?
C11' C9' C10' C19' 73.5(4) . . . . ?
C8' C9' C10' C1' -43.0(4) . . . . ?
C11' C9' C10' C1' -167.1(3) . . . . ?
C8' C9' C10' C5' 68.6(4) . . . . ?
C11' C9' C10' C5' -55.5(4) . . . . ?
O1' C1' C10' C19' 56.7(4) . . . . ?
C29' C1' C10' C19' -76.1(4) . . . . ?
C2' C1' C10' C19' 174.7(3) . . . . ?
O1' C1' C10' C9' -60.7(4) . . . . ?
C29' C1' C10' C9' 166.5(3) . . . . ?
C2' C1' C10' C9' 57.3(4) . . . . ?
O1' C1' C10' C5' 178.2(3) . . . . ?
C29' C1' C10' C5' 45.4(4) . . . . ?
C2' C1' C10' C5' -63.7(4) . . . . ?
C6' C5' C10' C19' -21.4(5) . . . . ?
C4' C5' C10' C19' 104.4(4) . . . . ?
C6' C5' C10' C9' 103.1(4) . . . . ?
C4' C5' C10' C9' -131.0(3) . . . . ?
C6' C5' C10' C1' -138.8(3) . . . . ?
C4' C5' C10' C1' -12.9(3) . . . . ?
C8' C9' C11' C12' 62.4(4) . . . . ?
C10' C9' C11' C12' -169.4(3) . . . . ?
C9' C11' C12' C13' -35.4(5) . . . . ?
C11' C12' C13' C14' -12.9(5) . . . . ?
C11' C12' C13' C17' -131.9(4) . . . . ?
C11' C12' C13' C18' 106.3(4) . . . . ?
C30' C8' C14' C15' -3.8(5) . . . . ?
C9' C8' C14' C15' -179.5(3) . . . . ?
C30' C8' C14' C13' 169.6(3) . . . . ?
C9' C8' C14' C13' -6.2(5) . . . . ?
C17' C13' C14' C15' -33.0(5) . . . . ?
C18' C13' C14' C15' 87.1(4) . . . . ?
C12' C13' C14' C15' -151.6(4) . . . . ?
C17' C13' C14' C8' 153.6(3) . . . . ?
C18' C13' C14' C8' -86.3(4) . . . . ?
C12' C13' C14' C8' 35.0(5) . . . . ?
C8' C14' C15' C16' -175.9(3) . . . . ?
C13' C14' C15' C16' 10.8(5) . . . . ?
C8' C14' C15' C15 -2.2(5) . . . . ?
C13' C14' C15' C15 -175.5(3) . . . . ?
O12' C15 C15' C14' 7.5(5) . . . . ?
C14 C15 C15' C14' 129.3(3) . . . . ?
C16 C15 C15' C14' -103.5(4) . . . . ?
O12' C15 C15' C16' -178.6(3) . . . . ?
C14 C15 C15' C16' -56.7(4) . . . . ?
C16 C15 C15' C16' 70.5(4) . . . . ?
C14' C15' C16' O9' 175.8(4) . . . . ?
C15 C15' C16' O9' 1.8(6) . . . . ?
C14' C15' C16' O10' -4.6(5) . . . . ?
C15 C15' C16' O10' -178.6(3) . . . . ?
C14' C13' C17' O10' 49.6(4) . . . . ?
C18' C13' C17' O10' -67.5(4) . . . . ?
C12' C13' C17' O10' 171.3(3) . . . . ?
C14' C13' C17' C20' 170.4(4) . . . . ?
C18' C13' C17' C20' 53.3(5) . . . . ?
C12' C13' C17' C20' -67.8(5) . . . . ?
O10' C17' C20' C22' -143.6(6) . . . . ?
C13' C17' C20' C22' 92.2(7) . . . . ?
O10' C17' C20' C21' 37.7(7) . . . . ?
C13' C17' C20' C21' -86.5(7) . . . . ?
C22' C20' C21' O11' -0.6(8) . . . . ?
C17' C20' C21' O11' 178.3(5) . . . . ?
C21' C20' C22' C23' -1.2(8) . . . . ?
C17' C20' C22' C23' 179.9(6) . . . . ?
C20' C22' C23' O11' 2.3(8) . . . . ?
C28' C4' C29' C1' -178.9(4) . . . . ?
C3' C4' C29' C1' -60.8(4) . . . . ?
C5' C4' C29' C1' 49.8(4) . . . . ?
O1' C1' C29' C4' 176.6(4) . . . . ?
C10' C1' C29' C4' -59.4(4) . . . . ?
C2' C1' C29' C4' 55.1(4) . . . . ?
C14' C8' C30' O12' 4.1(5) . . . . ?
C9' C8' C30' O12' 179.7(3) . . . . ?
C14' C8' C30' C2' -173.7(3) . . . . ?
C9' C8' C30' C2' 1.9(5) . . . . ?
O3' C2' C30' C8' 135.4(4) . . . . ?
C1' C2' C30' C8' 13.4(5) . . . . ?
C3' C2' C30' C8' -101.8(4) . . . . ?
O3' C2' C30' O12' -42.7(4) . . . . ?
C1' C2' C30' O12' -164.6(3) . . . . ?
C3' C2' C30' O12' 80.1(4) . . . . ?
O4' C36' C37' C39' 27.1(7) . . . . ?
O5' C36' C37' C39' -155.0(5) . . . . ?
O4' C36' C37' C38' -99.1(6) . . . . ?
O5' C36' C37' C38' 78.9(5) . . . . ?
O2' C32' C33D C34D 21.9(16) . . . . ?
O1' C32' C33D C34D -160.5(11) . . . . ?
C33C C32' C33D C34D -69(5) . . . . ?
O2' C32' C33D C35D 152.4(11) . . . . ?
O1' C32' C33D C35D -30.0(13) . . . . ?
C33C C32' C33D C35D 62(5) . . . . ?
O2' C32' C33C C35C 106.5(11) . . . . ?
O1' C32' C33C C35C -66.4(10) . . . . ?
C33D C32' C33C C35C -158(5) . . . . ?
O2' C32' C33C C34C -22.8(13) . . . . ?
O1' C32' C33C C34C 164.3(8) . . . . ?
C33D C32' C33C C34C 73(5) . . . . ?
O2 C32 O1 C1 1.4(11) . . . . ?
C33A C32 O1 C1 -179.9(5) . . . . ?
C2 C1 O1 C32 137.4(5) . . . . ?
C29 C1 O1 C32 22.9(8) . . . . ?
C10 C1 O1 C32 -101.7(6) . . . . ?
O4 C36 O5 C3 8.7(9) . . . . ?
C37A C36 O5 C3 -170.1(6) . . . . ?
C37B C36 O5 C3 -163.2(6) . . . . ?
C2 C3 O5 C36 -133.4(5) . . . . ?
C4 C3 O5 C36 106.0(5) . . . . ?
O7 C7 O8 C31 -2.9(10) . . . . ?
C6 C7 O8 C31 172.9(7) . . . . ?
O9 C16 O10 C17 177.9(4) . . . . ?
C15 C16 O10 C17 -0.8(6) . . . . ?
C20 C17 O10 C16 -163.4(4) . . . . ?
C13 C17 O10 C16 -37.9(5) . . . . ?
C20 C21 O11 C23 2.3(7) . . . . ?
C22 C23 O11 C21 -1.6(7) . . . . ?
O2' C32' O1' C1' 9.6(10) . . . . ?
C33C C32' O1' C1' -177.5(6) . . . . ?
C33D C32' O1' C1' -168.1(7) . . . . ?
C29' C1' O1' C32' 1.0(7) . . . . ?
C10' C1' O1' C32' -119.5(5) . . . . ?
C2' C1' O1' C32' 120.6(5) . . . . ?
O4' C36' O5' C3' 17.7(6) . . . . ?
C37' C36' O5' C3' -160.4(3) . . . . ?
C4' C3' O5' C36' 147.1(3) . . . . ?
C2' C3' O5' C36' -94.2(4) . . . . ?
O7' C7' O8' C31' -1.8(9) . . . . ?
C6' C7' O8' C31' -176.5(6) . . . . ?
C8' C30' O12' C15 1.9(5) . . . . ?
C2' C30' O12' C15 180.0(3) . . . . ?
C15' C15 O12' C30' -7.3(4) . . . . ?
C14 C15 O12' C30' -136.7(3) . . . . ?
C16 C15 O12' C30' 105.1(3) . . . . ?
O9' C16' O10' C17' -156.3(4) . . . . ?
C15' C16' O10' C17' 24.1(5) . . . . ?
C20' C17' O10' C16' -174.2(4) . . . . ?
C13' C17' O10' C16' -48.2(5) . . . . ?
C20' C21' O11' C23' 2.0(7) . . . . ?
C22' C23' O11' C21' -2.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.068

# start Validation Reply Form
_vrf_PLAT220_exp_9289            
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.5 Ratio 
RESPONSE:  Three isobutyl groups are disordered over two sites. 
;
_vrf_PLAT340_exp_9289            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00674 Ang.  
RESPONSE:  Isobutyl groups are disordered 
;
# end Validation Reply Form 
