# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_170421H4
_database_code_depnum_ccdc_archive 'CCDC 1880191'
loop_
_audit_author_name
_audit_author_address
'Jiecheng Ji'
; College of Chemistry, State Key Laboratory of Biotherapy,Sichuan University
China
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C81 H118 N2 O10'
_chemical_formula_moiety         'C81 H118 N2 O10'
_chemical_formula_weight         1279.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.0829(2)
_cell_length_b                   14.8643(3)
_cell_length_c                   21.7404(15)
_cell_angle_alpha                89.974(6)
_cell_angle_beta                 89.321(6)
_cell_angle_gamma                75.472(7)
_cell_volume                     3779.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17842
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396.00
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.945

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            73844
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_theta_max         68.254
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13647
_reflns_number_gt                6903
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2672
_refine_ls_wR_factor_gt          0.2333
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13647
_refine_ls_number_parameters     839
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00067(18)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65867(17) 0.52082(14) 0.84764(9) 0.0526(6) Uani 1 1 d . . . . .
O2 O 0.59925(18) 0.29318(13) 0.65556(9) 0.0540(6) Uani 1 1 d . . . . .
O3 O 0.56965(17) 0.65374(13) 0.62966(9) 0.0521(6) Uani 1 1 d . . . . .
O4 O 0.28224(17) 0.46636(13) 0.51812(9) 0.0507(5) Uani 1 1 d . . . . .
O5 O 0.29738(17) 0.60707(14) 0.96296(9) 0.0556(6) Uani 1 1 d . . . . .
O6 O 0.45055(18) 0.24587(14) 0.87616(10) 0.0602(6) Uani 1 1 d . . . . .
O7 O -0.04438(18) 0.51473(14) 0.66434(10) 0.0593(6) Uani 1 1 d . . . . .
O8 O -0.01229(18) 0.76821(14) 0.82107(9) 0.0581(6) Uani 1 1 d . . . . .
O9 O 0.13408(19) 0.81390(14) 0.60807(10) 0.0608(6) Uani 1 1 d . . . . .
O10 O 0.02192(19) 0.40157(15) 0.88435(11) 0.0662(7) Uani 1 1 d . . . . .
N81 N 0.2682(5) 0.2663(4) 0.6847(2) 0.142(2) Uani 1 1 d . . . . .
N94 N 0.3369(5) 0.7870(4) 0.8010(3) 0.151(2) Uani 1 1 d . . . . .
C11 C 0.6433(2) 0.4664(2) 0.79823(13) 0.0465(8) Uani 1 1 d . . . . .
C12 C 0.3186(3) 0.6079(2) 0.55035(13) 0.0443(7) Uani 1 1 d . . . . .
C13 C 0.5333(3) 0.5127(2) 0.59709(13) 0.0458(7) Uani 1 1 d . . . . .
C14 C 0.6161(3) 0.3472(2) 0.70464(13) 0.0464(8) Uani 1 1 d . . . . .
C15 C 0.3560(3) 0.5111(2) 0.54633(13) 0.0462(7) Uani 1 1 d . . . . .
C16 C 0.6511(2) 0.4914(2) 0.73732(13) 0.0456(7) Uani 1 1 d . . . . .
H16 H 0.6660 0.5497 0.7279 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4958(3) 0.6097(2) 0.60101(13) 0.0454(7) Uani 1 1 d . . . . .
C18 C 0.6099(2) 0.3219(2) 0.76562(13) 0.0461(7) Uani 1 1 d . . . . .
H18 H 0.5963 0.2631 0.7749 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6232(2) 0.3799(2) 0.81370(13) 0.0449(7) Uani 1 1 d . . . . .
C20 C 0.4499(3) 0.4796(2) 0.92390(13) 0.0484(8) Uani 1 1 d . . . . .
H20 H 0.5024 0.5175 0.9261 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6375(2) 0.4326(2) 0.68943(13) 0.0443(7) Uani 1 1 d . . . . .
C22 C 0.0881(3) 0.7401(2) 0.62351(14) 0.0509(8) Uani 1 1 d . . . . .
C23 C 0.3907(3) 0.6556(2) 0.57705(13) 0.0473(8) Uani 1 1 d . . . . .
H23 H 0.3675 0.7216 0.5790 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4095(3) 0.3347(2) 0.89981(14) 0.0510(8) Uani 1 1 d . . . . .
C25 C 0.1165(2) 0.6633(2) 0.58343(13) 0.0463(7) Uani 1 1 d . . . . .
C26 C 0.3378(3) 0.5163(2) 0.94288(13) 0.0491(8) Uani 1 1 d . . . . .
C27 C 0.0707(3) 0.5880(2) 0.59663(14) 0.0500(8) Uani 1 1 d . . . . .
H27 H 0.0881 0.5354 0.5701 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0293(3) 0.6657(2) 0.68705(14) 0.0482(8) Uani 1 1 d . . . . .
C29 C 0.6473(2) 0.46073(19) 0.62280(13) 0.0471(8) Uani 1 1 d . . . . .
H29A H 0.7017 0.5006 0.6198 0.057 Uiso 1 1 calc R U . . .
H29B H 0.6785 0.4043 0.5977 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4882(3) 0.3892(2) 0.90182(13) 0.0469(7) Uani 1 1 d . . . . .
C31 C 0.4614(3) 0.4647(2) 0.56917(13) 0.0473(8) Uani 1 1 d . . . . .
H31 H 0.4853 0.3990 0.5658 0.057 Uiso 1 1 calc R U . . .
C32 C 0.0159(3) 0.7407(2) 0.67353(14) 0.0504(8) Uani 1 1 d . . . . .
H32 H -0.0032 0.7940 0.6994 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1999(2) 0.6581(2) 0.53089(13) 0.0490(8) Uani 1 1 d . . . . .
H33A H 0.1996 0.7217 0.5172 0.059 Uiso 1 1 calc R U . . .
H33B H 0.1764 0.6249 0.4958 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0006(3) 0.6768(2) 0.83795(14) 0.0499(8) Uani 1 1 d . . . . .
C35 C 0.2605(3) 0.4616(2) 0.94175(13) 0.0490(8) Uani 1 1 d . . . . .
C36 C 0.0008(3) 0.5882(2) 0.64738(14) 0.0505(8) Uani 1 1 d . . . . .
C37 C 0.6554(3) 0.6168(2) 0.83679(13) 0.0492(8) Uani 1 1 d . . . . .
H37A H 0.5775 0.6512 0.8247 0.059 Uiso 1 1 calc R U . . .
H37B H 0.7094 0.6221 0.8032 0.059 Uiso 1 1 calc R U . . .
C38 C -0.0487(3) 0.6242(2) 0.79896(14) 0.0495(8) Uani 1 1 d . . . . .
C39 C 0.6100(2) 0.3531(2) 0.87969(13) 0.0483(8) Uani 1 1 d . . . . .
H39A H 0.6613 0.3788 0.9058 0.058 Uiso 1 1 calc R U . . .
H39B H 0.6326 0.2846 0.8834 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1359(3) 0.5003(2) 0.96065(14) 0.0535(8) Uani 1 1 d . . . . .
H40A H 0.1045 0.4495 0.9770 0.064 Uiso 1 1 calc R U . . .
H40B H 0.1306 0.5472 0.9936 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2166(3) 0.3324(2) 0.49230(15) 0.0558(9) Uani 1 1 d . . . . .
H41A H 0.2144 0.3478 0.4479 0.067 Uiso 1 1 calc R U . . .
H41B H 0.1418 0.3641 0.5109 0.067 Uiso 1 1 calc R U . . .
C42 C 0.0668(3) 0.5445(2) 0.90569(14) 0.0512(8) Uani 1 1 d . . . . .
C43 C 0.3100(3) 0.3668(2) 0.52244(14) 0.0514(8) Uani 1 1 d . . . . .
H43A H 0.3166 0.3477 0.5661 0.062 Uiso 1 1 calc R U . . .
H43B H 0.3842 0.3398 0.5016 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2979(3) 0.3700(2) 0.92080(13) 0.0502(8) Uani 1 1 d . . . . .
H44 H 0.2462 0.3312 0.9209 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3709(3) 0.6678(2) 0.95532(14) 0.0533(8) Uani 1 1 d . . . . .
H45A H 0.3941 0.6690 0.9116 0.064 Uiso 1 1 calc R U . . .
H45B H 0.4407 0.6453 0.9800 0.064 Uiso 1 1 calc R U . . .
C46 C -0.1086(3) 0.6664(2) 0.74105(13) 0.0500(8) Uani 1 1 d . . . . .
H46A H -0.1655 0.6317 0.7297 0.060 Uiso 1 1 calc R U . . .
H46B H -0.1506 0.7314 0.7499 0.060 Uiso 1 1 calc R U . . .
C47 C -0.0419(3) 0.5324(2) 0.81485(14) 0.0535(8) Uani 1 1 d . . . . .
H47 H -0.0758 0.4957 0.7889 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6885(3) 0.6566(2) 0.89560(13) 0.0534(8) Uani 1 1 d . . . . .
H48A H 0.7651 0.6201 0.9082 0.064 Uiso 1 1 calc R U . . .
H48B H 0.6332 0.6520 0.9287 0.064 Uiso 1 1 calc R U . . .
C49 C 0.0577(3) 0.6369(2) 0.89057(14) 0.0528(8) Uani 1 1 d . . . . .
H49 H 0.0912 0.6738 0.9167 0.063 Uiso 1 1 calc R U . . .
C50 C 0.0130(3) 0.4929(2) 0.86760(15) 0.0512(8) Uani 1 1 d . . . . .
C51 C 0.5347(3) 0.75301(19) 0.63447(15) 0.0551(9) Uani 1 1 d . . . . .
H51A H 0.4598 0.7725 0.6560 0.066 Uiso 1 1 calc R U . . .
H51B H 0.5271 0.7813 0.5930 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3083(3) 0.7646(2) 0.97606(14) 0.0552(8) Uani 1 1 d . . . . .
H52A H 0.2766 0.7616 1.0180 0.066 Uiso 1 1 calc R U . . .
H52B H 0.2438 0.7895 0.9481 0.066 Uiso 1 1 calc R U . . .
C53 C 0.5823(3) 0.2032(2) 0.66871(15) 0.0592(9) Uani 1 1 d . . . . .
H53A H 0.5201 0.2083 0.6996 0.071 Uiso 1 1 calc R U . . .
H53B H 0.6531 0.1623 0.6854 0.071 Uiso 1 1 calc R U . . .
C54 C 0.6902(3) 0.7584(2) 0.88678(15) 0.0586(9) Uani 1 1 d . . . . .
H54A H 0.7434 0.7628 0.8525 0.070 Uiso 1 1 calc R U . . .
H54B H 0.6129 0.7947 0.8753 0.070 Uiso 1 1 calc R U . . .
C55 C -0.0120(3) 0.4307(2) 0.63022(15) 0.0591(9) Uani 1 1 d . . . . .
H55A H 0.0714 0.4136 0.6218 0.071 Uiso 1 1 calc R U . . .
H55B H -0.0527 0.4368 0.5906 0.071 Uiso 1 1 calc R U . . .
C56 C -0.0460(3) 0.3577(2) 0.67102(16) 0.0615(9) Uani 1 1 d . . . . .
H56A H 0.0007 0.3494 0.7087 0.074 Uiso 1 1 calc R U . . .
H56B H -0.1271 0.3812 0.6838 0.074 Uiso 1 1 calc R U . . .
C57 C 0.6253(3) 0.7841(2) 0.67041(16) 0.0609(9) Uani 1 1 d . . . . .
H57A H 0.7009 0.7594 0.6504 0.073 Uiso 1 1 calc R U . . .
H57B H 0.6288 0.7584 0.7126 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0388(3) 0.8261(2) 0.85818(15) 0.0596(9) Uani 1 1 d . . . . .
H58A H 0.1232 0.8039 0.8563 0.071 Uiso 1 1 calc R U . . .
H58B H 0.0135 0.8247 0.9016 0.071 Uiso 1 1 calc R U . . .
C59 C 0.0011(3) 0.9236(2) 0.83307(15) 0.0643(10) Uani 1 1 d . . . . .
H59A H 0.0180 0.9221 0.7884 0.077 Uiso 1 1 calc R U . . .
H59B H 0.0461 0.9626 0.8528 0.077 Uiso 1 1 calc R U . . .
C60 C 0.5511(3) 0.1636(2) 0.60948(16) 0.0665(10) Uani 1 1 d . . . . .
H60A H 0.5430 0.1001 0.6177 0.080 Uiso 1 1 calc R U . . .
H60B H 0.4754 0.2017 0.5966 0.080 Uiso 1 1 calc R U . . .
C61 C -0.1255(3) 0.9682(2) 0.84360(16) 0.0663(10) Uani 1 1 d . . . . .
H61A H -0.1702 0.9254 0.8285 0.080 Uiso 1 1 calc R U . . .
H61B H -0.1405 0.9769 0.8883 0.080 Uiso 1 1 calc R U . . .
C62 C -0.0650(3) 0.3603(2) 0.86443(17) 0.0658(10) Uani 1 1 d . . . . .
H62A H -0.0531 0.3437 0.8203 0.079 Uiso 1 1 calc R U . . .
H62B H -0.1405 0.4051 0.8693 0.079 Uiso 1 1 calc R U . . .
C63 C 0.3749(3) 0.1877(2) 0.86882(16) 0.0647(10) Uani 1 1 d . . . . .
H63A H 0.3101 0.2186 0.8425 0.078 Uiso 1 1 calc R U . . .
H63B H 0.3440 0.1748 0.9093 0.078 Uiso 1 1 calc R U . . .
C64 C 0.2369(3) 0.2275(2) 0.50012(16) 0.0668(10) Uani 1 1 d . . . . .
H64A H 0.3112 0.1964 0.4808 0.080 Uiso 1 1 calc R U . . .
H64B H 0.2417 0.2126 0.5446 0.080 Uiso 1 1 calc R U . . .
C65 C 0.3875(3) 0.8293(2) 0.97618(17) 0.0654(10) Uani 1 1 d . . . . .
H65A H 0.4133 0.8366 0.9335 0.078 Uiso 1 1 calc R U . . .
H65B H 0.4559 0.8009 1.0007 0.078 Uiso 1 1 calc R U . . .
C66 C 0.5999(3) 0.8898(2) 0.67390(19) 0.0801(12) Uani 1 1 d . . . . .
H66A H 0.6016 0.9150 0.6319 0.096 Uiso 1 1 calc R U . . .
H66B H 0.5220 0.9146 0.6912 0.096 Uiso 1 1 calc R U . . .
C67 C 0.4409(3) 0.0986(2) 0.83933(19) 0.0799(12) Uani 1 1 d . . . . .
H67A H 0.5081 0.0712 0.8649 0.096 Uiso 1 1 calc R U . . .
H67B H 0.4696 0.1131 0.7986 0.096 Uiso 1 1 calc R U . . .
C68 C 0.1437(3) 0.1887(2) 0.47203(18) 0.0810(12) Uani 1 1 d . . . . .
H68A H 0.1615 0.1214 0.4785 0.097 Uiso 1 1 calc R U . . .
H68B H 0.0700 0.2180 0.4917 0.097 Uiso 1 1 calc R U . . .
H68C H 0.1395 0.2018 0.4278 0.097 Uiso 1 1 calc R U . . .
C69 C 0.7271(3) 0.8005(2) 0.94451(15) 0.0743(11) Uani 1 1 d . . . . .
H69A H 0.7269 0.8654 0.9367 0.089 Uiso 1 1 calc R U . . .
H69B H 0.6738 0.7975 0.9783 0.089 Uiso 1 1 calc R U . . .
H69C H 0.8043 0.7655 0.9556 0.089 Uiso 1 1 calc R U . . .
C70 C -0.0312(3) 0.2642(2) 0.64031(18) 0.0759(11) Uani 1 1 d . . . . .
H70A H 0.0489 0.2412 0.6257 0.091 Uiso 1 1 calc R U . . .
H70B H -0.0816 0.2708 0.6042 0.091 Uiso 1 1 calc R U . . .
C71 C 0.1523(3) 0.9694(2) 0.6152(2) 0.0815(12) Uani 1 1 d . . . . .
H71A H 0.1234 0.9812 0.5728 0.098 Uiso 1 1 calc R U . . .
H71B H 0.1277 1.0283 0.6386 0.098 Uiso 1 1 calc R U . . .
C72 C 0.1000(3) 0.8964(2) 0.64507(18) 0.0752(11) Uani 1 1 d . . . . .
H72A H 0.1281 0.8836 0.6876 0.090 Uiso 1 1 calc R U . . .
H72B H 0.0156 0.9186 0.6466 0.090 Uiso 1 1 calc R U . . .
C73 C 0.2790(3) 0.9399(3) 0.61324(18) 0.0792(11) Uani 1 1 d . . . . .
H73A H 0.3037 0.8830 0.5878 0.095 Uiso 1 1 calc R U . . .
H73B H 0.3078 0.9246 0.6554 0.095 Uiso 1 1 calc R U . . .
C74 C 0.0333(3) 0.1252(2) 0.95085(18) 0.0820(12) Uani 1 1 d . . . . .
H74A H 0.1105 0.0839 0.9525 0.098 Uiso 1 1 calc R U . . .
H74B H 0.0079 0.1468 0.9925 0.098 Uiso 1 1 calc R U . . .
H74C H -0.0193 0.0914 0.9338 0.098 Uiso 1 1 calc R U . . .
C75 C 0.6329(4) 0.1589(3) 0.55727(18) 0.0849(12) Uani 1 1 d . . . . .
H75A H 0.6016 0.1344 0.5208 0.102 Uiso 1 1 calc R U . . .
H75B H 0.6376 0.2229 0.5474 0.102 Uiso 1 1 calc R U . . .
C77 C -0.0628(4) 0.2749(3) 0.9013(2) 0.0944(14) Uani 1 1 d . . . . .
H77A H -0.0944 0.2961 0.9425 0.113 Uiso 1 1 calc R U . . .
H77B H -0.1176 0.2442 0.8820 0.113 Uiso 1 1 calc R U . . .
C78 C 0.3305(4) 0.9254(2) 1.00273(19) 0.0855(12) Uani 1 1 d . . . . .
H78A H 0.3851 0.9643 1.0017 0.103 Uiso 1 1 calc R U . . .
H78B H 0.2637 0.9545 0.9781 0.103 Uiso 1 1 calc R U . . .
H78C H 0.3063 0.9188 1.0453 0.103 Uiso 1 1 calc R U . . .
C79 C -0.1663(4) 1.0607(2) 0.81198(19) 0.0873(13) Uani 1 1 d . . . . .
H79A H -0.2481 1.0858 0.8204 0.105 Uiso 1 1 calc R U . . .
H79B H -0.1238 1.1040 0.8274 0.105 Uiso 1 1 calc R U . . .
H79C H -0.1535 1.0525 0.7675 0.105 Uiso 1 1 calc R U . . .
C80 C -0.0606(3) 0.1939(2) 0.6853(2) 0.0880(13) Uani 1 1 d . . . . .
H80A H -0.0505 0.1338 0.6646 0.106 Uiso 1 1 calc R U . . .
H80B H -0.0098 0.1868 0.7208 0.106 Uiso 1 1 calc R U . . .
H80C H -0.1402 0.2163 0.6993 0.106 Uiso 1 1 calc R U . . .
C82 C 0.6855(4) 0.9220(2) 0.7135(2) 0.1018(16) Uani 1 1 d . . . . .
H82A H 0.6663 0.9901 0.7145 0.122 Uiso 1 1 calc R U . . .
H82B H 0.6830 0.8981 0.7553 0.122 Uiso 1 1 calc R U . . .
H82C H 0.7626 0.8986 0.6960 0.122 Uiso 1 1 calc R U . . .
C83 C 0.3321(3) 1.0159(3) 0.5865(2) 0.0938(14) Uani 1 1 d . . . . .
H83A H 0.4156 0.9935 0.5860 0.113 Uiso 1 1 calc R U . . .
H83B H 0.3051 1.0304 0.5444 0.113 Uiso 1 1 calc R U . . .
H83C H 0.3092 1.0719 0.6120 0.113 Uiso 1 1 calc R U . . .
C84 C 0.2649(5) 0.3264(6) 0.7156(3) 0.123(2) Uani 1 1 d . . . . .
C85 C 0.3714(4) 0.0259(3) 0.8307(2) 0.0999(15) Uani 1 1 d . . . . .
H85A H 0.4244 -0.0341 0.8192 0.120 Uiso 1 1 calc R U . . .
H85B H 0.3350 0.0170 0.8705 0.120 Uiso 1 1 calc R U . . .
C86 C 0.2961(5) 0.4852(5) 0.7249(2) 0.130(2) Uani 1 1 d . . . . .
H86A H 0.2420 0.5086 0.6912 0.156 Uiso 1 1 calc R U . . .
H86B H 0.3730 0.4621 0.7061 0.156 Uiso 1 1 calc R U . . .
C87 C 0.0348(4) 0.2082(3) 0.9103(3) 0.135(2) Uani 1 1 d . . . . .
H87A H 0.0913 0.2389 0.9277 0.162 Uiso 1 1 calc R U . . .
H87B H 0.0643 0.1837 0.8694 0.162 Uiso 1 1 calc R U . . .
C88 C 0.2985(4) 0.5657(5) 0.7667(2) 0.135(2) Uani 1 1 d . . . . .
H88A H 0.2227 0.5869 0.7871 0.163 Uiso 1 1 calc R U . . .
H88B H 0.3552 0.5429 0.7993 0.163 Uiso 1 1 calc R U . . .
C89 C 0.7507(4) 0.1010(3) 0.5674(2) 0.1230(18) Uani 1 1 d . . . . .
H89A H 0.7976 0.1024 0.5305 0.148 Uiso 1 1 calc R U . . .
H89B H 0.7841 0.1255 0.6025 0.148 Uiso 1 1 calc R U . . .
H89C H 0.7480 0.0368 0.5759 0.148 Uiso 1 1 calc R U . . .
C90 C 0.3266(6) 0.6470(5) 0.7366(3) 0.155(3) Uani 1 1 d . . . . .
H90A H 0.4016 0.6246 0.7156 0.186 Uiso 1 1 calc R U . . .
H90B H 0.2693 0.6691 0.7043 0.186 Uiso 1 1 calc R U . . .
C91 C 0.2805(5) 0.0510(3) 0.7830(3) 0.139(2) Uani 1 1 d . . . . .
H91A H 0.2401 0.0016 0.7802 0.166 Uiso 1 1 calc R U . . .
H91B H 0.2261 0.1095 0.7945 0.166 Uiso 1 1 calc R U . . .
H91C H 0.3157 0.0583 0.7431 0.166 Uiso 1 1 calc R U . . .
C92 C 0.2636(6) 0.4071(6) 0.7539(3) 0.160(3) Uani 1 1 d . . . . .
H92A H 0.1854 0.4301 0.7712 0.192 Uiso 1 1 calc R U . . .
H92B H 0.3154 0.3862 0.7888 0.192 Uiso 1 1 calc R U . . .
C93 C 0.3320(5) 0.7262(5) 0.7737(3) 0.112(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C11 1.387(3) . ?
O1 C37 1.436(3) . ?
O2 C14 1.383(3) . ?
O2 C53 1.431(3) . ?
O3 C17 1.385(3) . ?
O3 C51 1.433(3) . ?
O4 C15 1.387(3) . ?
O4 C43 1.436(3) . ?
O5 C26 1.383(3) . ?
O5 C45 1.425(3) . ?
O6 C24 1.386(3) . ?
O6 C63 1.417(3) . ?
O7 C36 1.385(3) . ?
O7 C55 1.419(3) . ?
O8 C34 1.379(3) . ?
O8 C58 1.432(3) . ?
O9 C22 1.388(3) . ?
O9 C72 1.436(3) . ?
O10 C50 1.383(3) . ?
O10 C62 1.415(3) . ?
N81 C84 1.110(8) . ?
N94 C93 1.096(7) . ?
C11 C16 1.384(4) . ?
C11 C19 1.406(4) . ?
C12 C23 1.386(4) . ?
C12 C15 1.397(4) . ?
C12 C33 1.507(4) . ?
C13 C31 1.399(4) . ?
C13 C17 1.402(4) . ?
C13 C29 1.513(4) . ?
C14 C18 1.384(4) . ?
C14 C21 1.397(4) . ?
C15 C31 1.384(4) . ?
C16 C21 1.397(3) . ?
C16 H16 0.9500 . ?
C17 C23 1.390(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C39 1.506(4) . ?
C20 C26 1.385(4) . ?
C20 C30 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C29 1.519(4) . ?
C22 C32 1.384(4) . ?
C22 C25 1.406(4) . ?
C23 H23 0.9500 . ?
C24 C44 1.390(4) . ?
C24 C30 1.397(4) . ?
C25 C27 1.396(4) . ?
C25 C33 1.503(4) . ?
C26 C35 1.384(4) . ?
C27 C36 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.388(4) . ?
C28 C36 1.410(4) . ?
C28 C46 1.505(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C39 1.507(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.389(4) . ?
C34 C49 1.397(4) . ?
C35 C44 1.397(4) . ?
C35 C40 1.522(4) . ?
C37 C48 1.509(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C47 1.391(4) . ?
C38 C46 1.515(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C42 1.518(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.507(4) . ?
C41 C64 1.527(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C49 1.389(4) . ?
C42 C50 1.400(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 0.9500 . ?
C45 C52 1.514(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C50 1.386(4) . ?
C47 H47 0.9500 . ?
C48 C54 1.530(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 0.9500 . ?
C51 C57 1.516(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C65 1.518(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C60 1.507(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C69 1.523(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.532(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C70 1.510(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C66 1.525(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.510(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C61 1.522(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C75 1.486(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C79 1.508(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C77 1.495(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C67 1.503(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C68 1.522(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C78 1.531(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C82 1.520(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C85 1.539(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C80 1.533(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.484(5) . ?
C71 C72 1.526(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C83 1.541(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C87 1.519(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C89 1.485(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C77 C87 1.353(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C92 1.458(8) . ?
C85 C91 1.497(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C92 1.455(7) . ?
C86 C88 1.509(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C90 1.484(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C93 1.442(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

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
C11 O1 C37 118.5(2) . . ?
C14 O2 C53 117.8(2) . . ?
C17 O3 C51 117.4(2) . . ?
C15 O4 C43 116.8(2) . . ?
C26 O5 C45 117.4(2) . . ?
C24 O6 C63 119.6(3) . . ?
C36 O7 C55 118.8(2) . . ?
C34 O8 C58 118.8(2) . . ?
C22 O9 C72 117.2(2) . . ?
C50 O10 C62 117.3(2) . . ?
C16 C11 O1 123.8(3) . . ?
C16 C11 C19 120.8(2) . . ?
O1 C11 C19 115.4(3) . . ?
C23 C12 C15 118.0(3) . . ?
C23 C12 C33 120.8(3) . . ?
C15 C12 C33 121.0(2) . . ?
C31 C13 C17 117.9(3) . . ?
C31 C13 C29 120.7(3) . . ?
C17 C13 C29 121.4(2) . . ?
O2 C14 C18 123.9(3) . . ?
O2 C14 C21 115.7(3) . . ?
C18 C14 C21 120.4(2) . . ?
C31 C15 O4 123.3(3) . . ?
C31 C15 C12 120.7(3) . . ?
O4 C15 C12 116.1(3) . . ?
C11 C16 C21 121.2(3) . . ?
C11 C16 H16 119.4 . . ?
C21 C16 H16 119.4 . . ?
O3 C17 C23 124.2(3) . . ?
O3 C17 C13 115.6(3) . . ?
C23 C17 C13 120.2(3) . . ?
C14 C18 C19 122.0(3) . . ?
C14 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C11 117.5(3) . . ?
C18 C19 C39 121.0(3) . . ?
C11 C19 C39 121.4(2) . . ?
C26 C20 C30 122.3(3) . . ?
C26 C20 H20 118.8 . . ?
C30 C20 H20 118.8 . . ?
C14 C21 C16 118.1(3) . . ?
C14 C21 C29 121.2(2) . . ?
C16 C21 C29 120.7(3) . . ?
C32 C22 O9 123.8(3) . . ?
C32 C22 C25 120.7(3) . . ?
O9 C22 C25 115.5(3) . . ?
C12 C23 C17 121.8(3) . . ?
C12 C23 H23 119.1 . . ?
C17 C23 H23 119.1 . . ?
O6 C24 C44 123.9(3) . . ?
O6 C24 C30 115.8(3) . . ?
C44 C24 C30 120.4(3) . . ?
C27 C25 C22 117.5(3) . . ?
C27 C25 C33 120.3(3) . . ?
C22 C25 C33 122.0(3) . . ?
O5 C26 C35 117.1(3) . . ?
O5 C26 C20 123.0(3) . . ?
C35 C26 C20 119.9(3) . . ?
C36 C27 C25 121.5(3) . . ?
C36 C27 H27 119.3 . . ?
C25 C27 H27 119.3 . . ?
C32 C28 C36 117.3(3) . . ?
C32 C28 C46 122.2(3) . . ?
C36 C28 C46 120.6(3) . . ?
C13 C29 C21 112.2(2) . . ?
C13 C29 H29A 109.2 . . ?
C21 C29 H29A 109.2 . . ?
C13 C29 H29B 109.2 . . ?
C21 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C20 C30 C24 117.6(3) . . ?
C20 C30 C39 120.6(3) . . ?
C24 C30 C39 121.8(3) . . ?
C15 C31 C13 121.4(3) . . ?
C15 C31 H31 119.3 . . ?
C13 C31 H31 119.3 . . ?
C22 C32 C28 122.0(3) . . ?
C22 C32 H32 119.0 . . ?
C28 C32 H32 119.0 . . ?
C25 C33 C12 110.4(2) . . ?
C25 C33 H33A 109.6 . . ?
C12 C33 H33A 109.6 . . ?
C25 C33 H33B 109.6 . . ?
C12 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O8 C34 C38 115.6(3) . . ?
O8 C34 C49 124.1(3) . . ?
C38 C34 C49 120.3(3) . . ?
C26 C35 C44 118.7(3) . . ?
C26 C35 C40 121.4(3) . . ?
C44 C35 C40 119.9(3) . . ?
C27 C36 O7 124.5(3) . . ?
C27 C36 C28 121.0(3) . . ?
O7 C36 C28 114.4(3) . . ?
O1 C37 C48 107.8(2) . . ?
O1 C37 H37A 110.1 . . ?
C48 C37 H37A 110.1 . . ?
O1 C37 H37B 110.1 . . ?
C48 C37 H37B 110.1 . . ?
H37A C37 H37B 108.5 . . ?
C34 C38 C47 118.1(3) . . ?
C34 C38 C46 120.6(3) . . ?
C47 C38 C46 121.3(3) . . ?
C19 C39 C30 110.9(2) . . ?
C19 C39 H39A 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C42 C40 C35 110.1(3) . . ?
C42 C40 H40A 109.6 . . ?
C35 C40 H40A 109.6 . . ?
C42 C40 H40B 109.6 . . ?
C35 C40 H40B 109.6 . . ?
H40A C40 H40B 108.2 . . ?
C43 C41 C64 110.8(3) . . ?
C43 C41 H41A 109.5 . . ?
C64 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C64 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C49 C42 C50 117.9(3) . . ?
C49 C42 C40 121.0(3) . . ?
C50 C42 C40 121.1(3) . . ?
O4 C43 C41 108.6(2) . . ?
O4 C43 H43A 110.0 . . ?
C41 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
C41 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C24 C44 C35 121.1(3) . . ?
C24 C44 H44 119.5 . . ?
C35 C44 H44 119.5 . . ?
O5 C45 C52 109.2(2) . . ?
O5 C45 H45A 109.8 . . ?
C52 C45 H45A 109.8 . . ?
O5 C45 H45B 109.8 . . ?
C52 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C28 C46 C38 114.0(3) . . ?
C28 C46 H46A 108.8 . . ?
C38 C46 H46A 108.8 . . ?
C28 C46 H46B 108.8 . . ?
C38 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C50 C47 C38 121.8(3) . . ?
C50 C47 H47 119.1 . . ?
C38 C47 H47 119.1 . . ?
C37 C48 C54 110.6(3) . . ?
C37 C48 H48A 109.5 . . ?
C54 C48 H48A 109.5 . . ?
C37 C48 H48B 109.5 . . ?
C54 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C42 C49 C34 121.6(3) . . ?
C42 C49 H49 119.2 . . ?
C34 C49 H49 119.2 . . ?
O10 C50 C47 123.1(3) . . ?
O10 C50 C42 116.6(3) . . ?
C47 C50 C42 120.3(3) . . ?
O3 C51 C57 107.6(2) . . ?
O3 C51 H51A 110.2 . . ?
C57 C51 H51A 110.2 . . ?
O3 C51 H51B 110.2 . . ?
C57 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
C45 C52 C65 111.2(3) . . ?
C45 C52 H52A 109.4 . . ?
C65 C52 H52A 109.4 . . ?
C45 C52 H52B 109.4 . . ?
C65 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
O2 C53 C60 107.7(3) . . ?
O2 C53 H53A 110.2 . . ?
C60 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
C60 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C69 C54 C48 112.4(3) . . ?
C69 C54 H54A 109.1 . . ?
C48 C54 H54A 109.1 . . ?
C69 C54 H54B 109.1 . . ?
C48 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
O7 C55 C56 105.1(3) . . ?
O7 C55 H55A 110.7 . . ?
C56 C55 H55A 110.7 . . ?
O7 C55 H55B 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C70 C56 C55 114.0(3) . . ?
C70 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C70 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.6 . . ?
C51 C57 C66 111.4(3) . . ?
C51 C57 H57A 109.4 . . ?
C66 C57 H57A 109.4 . . ?
C51 C57 H57B 109.4 . . ?
C66 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
O8 C58 C59 107.3(3) . . ?
O8 C58 H58A 110.2 . . ?
C59 C58 H58A 110.2 . . ?
O8 C58 H58B 110.2 . . ?
C59 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C58 C59 C61 113.3(3) . . ?
C58 C59 H59A 108.9 . . ?
C61 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
C61 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C75 C60 C53 116.0(3) . . ?
C75 C60 H60A 108.3 . . ?
C53 C60 H60A 108.3 . . ?
C75 C60 H60B 108.3 . . ?
C53 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
C79 C61 C59 113.3(3) . . ?
C79 C61 H61A 108.9 . . ?
C59 C61 H61A 108.9 . . ?
C79 C61 H61B 108.9 . . ?
C59 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
O10 C62 C77 110.0(3) . . ?
O10 C62 H62A 109.7 . . ?
C77 C62 H62A 109.7 . . ?
O10 C62 H62B 109.7 . . ?
C77 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
O6 C63 C67 107.9(3) . . ?
O6 C63 H63A 110.1 . . ?
C67 C63 H63A 110.1 . . ?
O6 C63 H63B 110.1 . . ?
C67 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C68 C64 C41 113.3(3) . . ?
C68 C64 H64A 108.9 . . ?
C41 C64 H64A 108.9 . . ?
C68 C64 H64B 108.9 . . ?
C41 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C52 C65 C78 112.8(3) . . ?
C52 C65 H65A 109.0 . . ?
C78 C65 H65A 109.0 . . ?
C52 C65 H65B 109.0 . . ?
C78 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C82 C66 C57 112.0(3) . . ?
C82 C66 H66A 109.2 . . ?
C57 C66 H66A 109.2 . . ?
C82 C66 H66B 109.2 . . ?
C57 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C63 C67 C85 114.2(3) . . ?
C63 C67 H67A 108.7 . . ?
C85 C67 H67A 108.7 . . ?
C63 C67 H67B 108.7 . . ?
C85 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C54 C69 H69A 109.5 . . ?
C54 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C54 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C56 C70 C80 110.6(3) . . ?
C56 C70 H70A 109.5 . . ?
C80 C70 H70A 109.5 . . ?
C56 C70 H70B 109.5 . . ?
C80 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C73 C71 C72 112.2(3) . . ?
C73 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
C73 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
O9 C72 C71 107.0(3) . . ?
O9 C72 H72A 110.3 . . ?
C71 C72 H72A 110.3 . . ?
O9 C72 H72B 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.6 . . ?
C71 C73 C83 112.2(3) . . ?
C71 C73 H73A 109.2 . . ?
C83 C73 H73A 109.2 . . ?
C71 C73 H73B 109.2 . . ?
C83 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C87 C74 H74A 109.5 . . ?
C87 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C87 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C89 C75 C60 115.8(4) . . ?
C89 C75 H75A 108.3 . . ?
C60 C75 H75A 108.3 . . ?
C89 C75 H75B 108.3 . . ?
C60 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C87 C77 C62 122.1(4) . . ?
C87 C77 H77A 106.8 . . ?
C62 C77 H77A 106.8 . . ?
C87 C77 H77B 106.8 . . ?
C62 C77 H77B 106.8 . . ?
H77A C77 H77B 106.7 . . ?
C65 C78 H78A 109.5 . . ?
C65 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C65 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C80 H80A 109.5 . . ?
C70 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C70 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C66 C82 H82A 109.5 . . ?
C66 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C66 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N81 C84 C92 177.3(8) . . ?
C91 C85 C67 114.3(4) . . ?
C91 C85 H85A 108.7 . . ?
C67 C85 H85A 108.7 . . ?
C91 C85 H85B 108.7 . . ?
C67 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C92 C86 C88 115.9(5) . . ?
C92 C86 H86A 108.3 . . ?
C88 C86 H86A 108.3 . . ?
C92 C86 H86B 108.3 . . ?
C88 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
C77 C87 C74 120.0(5) . . ?
C77 C87 H87A 107.3 . . ?
C74 C87 H87A 107.3 . . ?
C77 C87 H87B 107.3 . . ?
C74 C87 H87B 107.3 . . ?
H87A C87 H87B 106.9 . . ?
C90 C88 C86 115.8(5) . . ?
C90 C88 H88A 108.3 . . ?
C86 C88 H88A 108.3 . . ?
C90 C88 H88B 108.3 . . ?
C86 C88 H88B 108.3 . . ?
H88A C88 H88B 107.4 . . ?
C75 C89 H89A 109.5 . . ?
C75 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C75 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C93 C90 C88 119.1(5) . . ?
C93 C90 H90A 107.5 . . ?
C88 C90 H90A 107.5 . . ?
C93 C90 H90B 107.5 . . ?
C88 C90 H90B 107.5 . . ?
H90A C90 H90B 107.0 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C86 C92 C84 117.5(5) . . ?
C86 C92 H92A 107.9 . . ?
C84 C92 H92A 107.9 . . ?
C86 C92 H92B 107.9 . . ?
C84 C92 H92B 107.9 . . ?
H92A C92 H92B 107.2 . . ?
N94 C93 C90 178.8(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
C37 O1 C11 C16 15.5(4) . . . . ?
C37 O1 C11 C19 -167.0(2) . . . . ?
C53 O2 C14 C18 -4.5(4) . . . . ?
C53 O2 C14 C21 177.2(2) . . . . ?
C43 O4 C15 C31 10.4(4) . . . . ?
C43 O4 C15 C12 -170.1(2) . . . . ?
C23 C12 C15 C31 0.9(4) . . . . ?
C33 C12 C15 C31 -174.4(3) . . . . ?
C23 C12 C15 O4 -178.7(2) . . . . ?
C33 C12 C15 O4 6.1(4) . . . . ?
O1 C11 C16 C21 178.4(3) . . . . ?
C19 C11 C16 C21 1.0(4) . . . . ?
C51 O3 C17 C23 -0.2(4) . . . . ?
C51 O3 C17 C13 179.8(2) . . . . ?
C31 C13 C17 O3 179.3(2) . . . . ?
C29 C13 C17 O3 0.0(4) . . . . ?
C31 C13 C17 C23 -0.7(4) . . . . ?
C29 C13 C17 C23 -179.9(3) . . . . ?
O2 C14 C18 C19 -177.5(3) . . . . ?
C21 C14 C18 C19 0.8(5) . . . . ?
C14 C18 C19 C11 0.0(4) . . . . ?
C14 C18 C19 C39 176.7(3) . . . . ?
C16 C11 C19 C18 -0.9(4) . . . . ?
O1 C11 C19 C18 -178.5(2) . . . . ?
C16 C11 C19 C39 -177.6(3) . . . . ?
O1 C11 C19 C39 4.8(4) . . . . ?
O2 C14 C21 C16 177.8(2) . . . . ?
C18 C14 C21 C16 -0.6(4) . . . . ?
O2 C14 C21 C29 -3.0(4) . . . . ?
C18 C14 C21 C29 178.6(3) . . . . ?
C11 C16 C21 C14 -0.2(4) . . . . ?
C11 C16 C21 C29 -179.5(3) . . . . ?
C72 O9 C22 C32 -2.7(5) . . . . ?
C72 O9 C22 C25 175.3(3) . . . . ?
C15 C12 C23 C17 -1.9(4) . . . . ?
C33 C12 C23 C17 173.4(3) . . . . ?
O3 C17 C23 C12 -178.1(3) . . . . ?
C13 C17 C23 C12 1.8(4) . . . . ?
C63 O6 C24 C44 4.0(5) . . . . ?
C63 O6 C24 C30 -176.1(3) . . . . ?
C32 C22 C25 C27 -1.0(5) . . . . ?
O9 C22 C25 C27 -179.1(2) . . . . ?
C32 C22 C25 C33 -176.4(3) . . . . ?
O9 C22 C25 C33 5.5(4) . . . . ?
C45 O5 C26 C35 -170.5(3) . . . . ?
C45 O5 C26 C20 9.0(4) . . . . ?
C30 C20 C26 O5 -177.7(3) . . . . ?
C30 C20 C26 C35 1.8(5) . . . . ?
C22 C25 C27 C36 -0.4(4) . . . . ?
C33 C25 C27 C36 175.0(3) . . . . ?
C31 C13 C29 C21 -89.0(3) . . . . ?
C17 C13 C29 C21 90.3(3) . . . . ?
C14 C21 C29 C13 90.3(3) . . . . ?
C16 C21 C29 C13 -90.5(3) . . . . ?
C26 C20 C30 C24 -0.7(4) . . . . ?
C26 C20 C30 C39 178.0(3) . . . . ?
O6 C24 C30 C20 178.6(2) . . . . ?
C44 C24 C30 C20 -1.6(5) . . . . ?
O6 C24 C30 C39 -0.1(4) . . . . ?
C44 C24 C30 C39 179.8(3) . . . . ?
O4 C15 C31 C13 179.7(3) . . . . ?
C12 C15 C31 C13 0.2(4) . . . . ?
C17 C13 C31 C15 -0.3(4) . . . . ?
C29 C13 C31 C15 178.9(3) . . . . ?
O9 C22 C32 C28 179.3(3) . . . . ?
C25 C22 C32 C28 1.4(5) . . . . ?
C36 C28 C32 C22 -0.3(5) . . . . ?
C46 C28 C32 C22 -179.4(3) . . . . ?
C27 C25 C33 C12 -82.0(3) . . . . ?
C22 C25 C33 C12 93.3(3) . . . . ?
C23 C12 C33 C25 -88.1(3) . . . . ?
C15 C12 C33 C25 87.0(3) . . . . ?
C58 O8 C34 C38 -178.4(3) . . . . ?
C58 O8 C34 C49 2.1(5) . . . . ?
O5 C26 C35 C44 179.0(2) . . . . ?
C20 C26 C35 C44 -0.5(5) . . . . ?
O5 C26 C35 C40 1.1(4) . . . . ?
C20 C26 C35 C40 -178.4(3) . . . . ?
C25 C27 C36 O7 -177.8(3) . . . . ?
C25 C27 C36 C28 1.5(5) . . . . ?
C55 O7 C36 C27 4.2(5) . . . . ?
C55 O7 C36 C28 -175.1(3) . . . . ?
C32 C28 C36 C27 -1.1(5) . . . . ?
C46 C28 C36 C27 178.0(3) . . . . ?
C32 C28 C36 O7 178.2(2) . . . . ?
C46 C28 C36 O7 -2.6(4) . . . . ?
C11 O1 C37 C48 -173.2(2) . . . . ?
O8 C34 C38 C47 -177.8(2) . . . . ?
C49 C34 C38 C47 1.7(5) . . . . ?
O8 C34 C38 C46 1.9(4) . . . . ?
C49 C34 C38 C46 -178.6(3) . . . . ?
C18 C19 C39 C30 -91.0(3) . . . . ?
C11 C19 C39 C30 85.6(3) . . . . ?
C20 C30 C39 C19 -84.3(3) . . . . ?
C24 C30 C39 C19 94.3(3) . . . . ?
C26 C35 C40 C42 87.6(3) . . . . ?
C44 C35 C40 C42 -90.2(3) . . . . ?
C35 C40 C42 C49 -87.2(3) . . . . ?
C35 C40 C42 C50 90.9(4) . . . . ?
C15 O4 C43 C41 176.8(2) . . . . ?
C64 C41 C43 O4 -175.4(2) . . . . ?
O6 C24 C44 C35 -177.3(3) . . . . ?
C30 C24 C44 C35 2.8(5) . . . . ?
C26 C35 C44 C24 -1.8(5) . . . . ?
C40 C35 C44 C24 176.1(3) . . . . ?
C26 O5 C45 C52 176.2(2) . . . . ?
C32 C28 C46 C38 -93.4(3) . . . . ?
C36 C28 C46 C38 87.5(3) . . . . ?
C34 C38 C46 C28 83.4(4) . . . . ?
C47 C38 C46 C28 -96.9(3) . . . . ?
C34 C38 C47 C50 -0.6(5) . . . . ?
C46 C38 C47 C50 179.7(3) . . . . ?
O1 C37 C48 C54 178.3(2) . . . . ?
C50 C42 C49 C34 -2.3(5) . . . . ?
C40 C42 C49 C34 175.9(3) . . . . ?
O8 C34 C49 C42 179.2(3) . . . . ?
C38 C34 C49 C42 -0.2(5) . . . . ?
C62 O10 C50 C47 -27.8(4) . . . . ?
C62 O10 C50 C42 154.6(3) . . . . ?
C38 C47 C50 O10 -179.5(3) . . . . ?
C38 C47 C50 C42 -2.0(5) . . . . ?
C49 C42 C50 O10 -178.9(3) . . . . ?
C40 C42 C50 O10 2.9(5) . . . . ?
C49 C42 C50 C47 3.4(5) . . . . ?
C40 C42 C50 C47 -174.8(3) . . . . ?
C17 O3 C51 C57 176.8(2) . . . . ?
O5 C45 C52 C65 173.1(2) . . . . ?
C14 O2 C53 C60 172.9(3) . . . . ?
C37 C48 C54 C69 -178.1(3) . . . . ?
C36 O7 C55 C56 163.6(3) . . . . ?
O7 C55 C56 C70 173.4(3) . . . . ?
O3 C51 C57 C66 175.8(3) . . . . ?
C34 O8 C58 C59 -174.2(2) . . . . ?
O8 C58 C59 C61 68.9(3) . . . . ?
O2 C53 C60 C75 55.3(4) . . . . ?
C58 C59 C61 C79 -173.0(3) . . . . ?
C50 O10 C62 C77 -162.8(3) . . . . ?
C24 O6 C63 C67 176.9(3) . . . . ?
C43 C41 C64 C68 178.5(3) . . . . ?
C45 C52 C65 C78 -174.5(3) . . . . ?
C51 C57 C66 C82 176.1(3) . . . . ?
O6 C63 C67 C85 177.5(3) . . . . ?
C55 C56 C70 C80 176.8(3) . . . . ?
C22 O9 C72 C71 -174.6(3) . . . . ?
C73 C71 C72 O9 -61.3(4) . . . . ?
C72 C71 C73 C83 -176.7(3) . . . . ?
C53 C60 C75 C89 60.5(4) . . . . ?
O10 C62 C77 C87 -49.4(6) . . . . ?
C63 C67 C85 C91 69.8(5) . . . . ?
C62 C77 C87 C74 176.9(4) . . . . ?
C92 C86 C88 C90 -177.4(5) . . . . ?
C86 C88 C90 C93 -179.2(5) . . . . ?
C88 C86 C92 C84 -177.4(5) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        H4-1
####################################################################### 
# 
# 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_170417H6
_database_code_depnum_ccdc_archive 'CCDC 1880192'
loop_
_audit_author_name
_audit_author_address
'Jiecheng Ji'
;College of Chemistry, State Key Laboratory of Biotherapy,Sichuan University
China
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C101 H158 N2 O10'
_chemical_formula_moiety         'C101 H158 N2 O10'
_chemical_formula_weight         1560.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.4095(4)
_cell_length_b                   20.4957(6)
_cell_length_c                   21.0073(15)
_cell_angle_alpha                112.176(8)
_cell_angle_beta                 96.805(7)
_cell_angle_gamma                98.937(7)
_cell_volume                     4795.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14050
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      67.78
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.486
_exptl_crystal_size_min          0.380
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716.00
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  0.819

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            93405
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.675
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17328
_reflns_number_gt                6161
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.2434
_refine_ls_wR_factor_gt          0.2141
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17328
_refine_ls_number_parameters     1019
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1109P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00017(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.55883(18) 0.48516(12) 0.59930(10) 0.0695(6) Uani 1 1 d . . . . .
O2 O 0.45143(19) 0.67774(13) 1.00315(11) 0.0750(7) Uani 1 1 d . . . . .
O3 O 0.68528(18) 0.50373(12) 0.84417(11) 0.0744(7) Uani 1 1 d . . . . .
O4 O 0.57747(19) 0.73706(12) 0.79911(10) 0.0753(7) Uani 1 1 d . . . . .
O5 O 0.2684(2) 0.66158(12) 0.58711(11) 0.0765(7) Uani 1 1 d . . . . .
O6 O 0.05506(19) 0.55095(12) 0.91885(11) 0.0766(7) Uani 1 1 d . . . . .
O7 O -0.03050(19) 0.55576(13) 0.68511(12) 0.0792(7) Uani 1 1 d . . . . .
O8 O 0.33632(18) 0.37925(13) 0.88239(11) 0.0724(6) Uani 1 1 d . . . . .
O9 O 0.0261(2) 0.30710(12) 0.67762(12) 0.0816(7) Uani 1 1 d . . . . .
O10 O 0.1460(2) 0.36938(12) 0.47747(12) 0.0835(7) Uani 1 1 d . . . . .
N78 N 0.2417(4) 0.7529(3) 0.8375(2) 0.1388(16) Uani 1 1 d . . . . .
N97 N 0.3566(4) 0.3340(3) 0.6719(3) 0.1353(17) Uani 1 1 d . . . . .
C11 C 0.3151(3) 0.5651(2) 0.97128(16) 0.0705(10) Uani 1 1 d . . . . .
H11 H 0.2611 0.5910 0.9902 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5012(3) 0.5663(2) 0.94913(16) 0.0654(9) Uani 1 1 d . . . . .
C13 C 0.4210(3) 0.6027(2) 0.97479(16) 0.0640(9) Uani 1 1 d . . . . .
C15 C 0.6282(3) 0.61389(18) 0.88534(16) 0.0650(9) Uani 1 1 d . . . . .
C16 C 0.3675(3) 0.45430(19) 0.91237(16) 0.0635(9) Uani 1 1 d . . . . .
C17 C 0.3450(3) 0.61951(19) 0.59130(18) 0.0698(10) Uani 1 1 d . . . . .
C18 C 0.6574(3) 0.56089(18) 0.83069(17) 0.0668(9) Uani 1 1 d . . . . .
C19 C 0.0338(3) 0.36693(18) 0.73899(18) 0.0700(10) Uani 1 1 d . . . . .
C20 C 0.3838(3) 0.50182(18) 0.54802(17) 0.0689(9) Uani 1 1 d . . . . .
H20 H 0.3629 0.4521 0.5174 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0992(3) 0.43759(18) 0.86343(18) 0.0653(9) Uani 1 1 d . . . . .
C22 C 0.2880(3) 0.4902(2) 0.94041(16) 0.0644(9) Uani 1 1 d . . . . .
C23 C 0.4867(3) 0.5288(2) 0.59422(18) 0.0681(9) Uani 1 1 d . . . . .
C24 C 0.6041(3) 0.67383(18) 0.87596(15) 0.0659(9) Uani 1 1 d . . . . .
H24 H 0.5875 0.7118 0.9138 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1194(3) 0.4862(2) 0.54060(18) 0.0708(10) Uani 1 1 d . . . . .
C26 C 0.4746(3) 0.4913(2) 0.91783(16) 0.0684(9) Uani 1 1 d . . . . .
H26 H 0.5293 0.4654 0.9002 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1706(3) 0.44922(17) 0.93224(16) 0.0714(10) Uani 1 1 d . . . . .
H27A H 0.1733 0.4019 0.9340 0.086 Uiso 1 1 calc R U . . .
H27B H 0.1369 0.4767 0.9716 0.086 Uiso 1 1 calc R U . . .
C28 C 0.4494(3) 0.64703(19) 0.63632(17) 0.0705(10) Uani 1 1 d . . . . .
H28 H 0.4714 0.6970 0.6658 0.085 Uiso 1 1 calc R U . . .
C29 C 0.6038(3) 0.67908(18) 0.81156(17) 0.0684(9) Uani 1 1 d . . . . .
C30 C 0.1971(3) 0.51524(17) 0.50119(17) 0.0736(10) Uani 1 1 d . . . . .
H30A H 0.2005 0.4756 0.4567 0.088 Uiso 1 1 calc R U . . .
H30B H 0.1684 0.5528 0.4899 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6324(3) 0.62561(18) 0.75657(16) 0.0656(9) Uani 1 1 d . . . . .
C32 C 0.0991(3) 0.4139(2) 0.52965(18) 0.0730(10) Uani 1 1 d . . . . .
C33 C 0.2863(3) 0.73325(17) 0.63916(17) 0.0758(10) Uani 1 1 d . . . . .
H33A H 0.3551 0.7633 0.6368 0.091 Uiso 1 1 calc R U . . .
H33B H 0.2940 0.7329 0.6865 0.091 Uiso 1 1 calc R U . . .
C34 C -0.0097(3) 0.4373(2) 0.62084(18) 0.0715(10) Uani 1 1 d . . . . .
C35 C 0.6101(3) 0.37099(17) 0.57238(16) 0.0732(10) Uani 1 1 d . . . . .
H35A H 0.6253 0.3815 0.6230 0.088 Uiso 1 1 calc R U . . .
H35B H 0.6798 0.3893 0.5602 0.088 Uiso 1 1 calc R U . . .
C36 C 0.3121(3) 0.54694(19) 0.54653(16) 0.0662(9) Uani 1 1 d . . . . .
C37 C 0.6175(3) 0.60618(18) 0.95365(15) 0.0716(10) Uani 1 1 d . . . . .
H37A H 0.6724 0.5794 0.9637 0.086 Uiso 1 1 calc R U . . .
H37B H 0.6338 0.6546 0.9925 0.086 Uiso 1 1 calc R U . . .
C38 C -0.0144(3) 0.48059(18) 0.79351(19) 0.0724(10) Uani 1 1 d . . . . .
H38 H -0.0520 0.5167 0.7909 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5230(3) 0.40945(17) 0.55813(16) 0.0694(9) Uani 1 1 d . . . . .
H39A H 0.5089 0.4003 0.5078 0.083 Uiso 1 1 calc R U . . .
H39B H 0.4527 0.3909 0.5696 0.083 Uiso 1 1 calc R U . . .
C40 C 0.6578(3) 0.56622(18) 0.76629(16) 0.0691(9) Uani 1 1 d . . . . .
H40 H 0.6757 0.5286 0.7287 0.083 Uiso 1 1 calc R U . . .
C41 C 0.7254(3) 0.38647(18) 0.81448(16) 0.0728(10) Uani 1 1 d . . . . .
H41A H 0.6726 0.3763 0.8431 0.087 Uiso 1 1 calc R U . . .
H41B H 0.7997 0.4085 0.8452 0.087 Uiso 1 1 calc R U . . .
C42 C 0.0127(3) 0.5098(2) 0.63245(18) 0.0690(9) Uani 1 1 d . . . . .
C43 C -0.0202(3) 0.41957(19) 0.73288(18) 0.0692(9) Uani 1 1 d . . . . .
C44 C 0.6333(3) 0.63157(17) 0.68639(15) 0.0689(9) Uani 1 1 d . . . . .
H44A H 0.6580 0.6830 0.6949 0.083 Uiso 1 1 calc R U . . .
H44B H 0.6878 0.6052 0.6631 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4136(3) 0.34021(18) 0.84840(17) 0.0741(10) Uani 1 1 d . . . . .
H45A H 0.4828 0.3507 0.8826 0.089 Uiso 1 1 calc R U . . .
H45B H 0.4325 0.3552 0.8108 0.089 Uiso 1 1 calc R U . . .
C46 C 0.4359(3) 0.21656(19) 0.77387(18) 0.0787(10) Uani 1 1 d . . . . .
H46A H 0.5112 0.2293 0.8027 0.094 Uiso 1 1 calc R U . . .
H46B H 0.4427 0.2301 0.7337 0.094 Uiso 1 1 calc R U . . .
C47 C 0.0452(3) 0.48979(19) 0.85779(19) 0.0689(9) Uani 1 1 d . . . . .
C48 C 0.7303(3) 0.31616(17) 0.75568(17) 0.0730(10) Uani 1 1 d . . . . .
H48A H 0.6539 0.2911 0.7293 0.088 Uiso 1 1 calc R U . . .
H48B H 0.7736 0.3274 0.7230 0.088 Uiso 1 1 calc R U . . .
C49 C 0.3718(3) 0.71790(19) 1.03025(17) 0.0796(11) Uani 1 1 d . . . . .
H49A H 0.3480 0.7070 1.0692 0.095 Uiso 1 1 calc R U . . .
H49B H 0.3055 0.7055 0.9932 0.095 Uiso 1 1 calc R U . . .
C50 C 0.0759(3) 0.53378(19) 0.59208(17) 0.0736(10) Uani 1 1 d . . . . .
H50 H 0.0894 0.5834 0.5998 0.088 Uiso 1 1 calc R U . . .
C51 C 0.0921(3) 0.37566(19) 0.80338(19) 0.0718(10) Uani 1 1 d . . . . .
H51 H 0.1276 0.3388 0.8065 0.086 Uiso 1 1 calc R U . . .
C52 C 0.0337(3) 0.38976(19) 0.56895(17) 0.0731(10) Uani 1 1 d . . . . .
H52 H 0.0183 0.3399 0.5602 0.088 Uiso 1 1 calc R U . . .
C53 C 0.6891(3) 0.43924(17) 0.78648(17) 0.0722(10) Uani 1 1 d . . . . .
H53A H 0.7422 0.4505 0.7585 0.087 Uiso 1 1 calc R U . . .
H53B H 0.6147 0.4177 0.7558 0.087 Uiso 1 1 calc R U . . .
C54 C 0.0022(3) 0.65736(18) 0.99053(18) 0.0771(10) Uani 1 1 d . . . . .
H54A H 0.0793 0.6860 1.0025 0.093 Uiso 1 1 calc R U . . .
H54B H -0.0064 0.6357 1.0250 0.093 Uiso 1 1 calc R U . . .
C55 C 0.5743(3) 0.28979(17) 0.53066(17) 0.0778(10) Uani 1 1 d . . . . .
H55A H 0.5084 0.2711 0.5462 0.093 Uiso 1 1 calc R U . . .
H55B H 0.5518 0.2798 0.4805 0.093 Uiso 1 1 calc R U . . .
C56 C -0.0837(3) 0.41049(17) 0.66270(17) 0.0742(10) Uani 1 1 d . . . . .
H56A H -0.1440 0.4374 0.6706 0.089 Uiso 1 1 calc R U . . .
H56B H -0.1185 0.3588 0.6351 0.089 Uiso 1 1 calc R U . . .
C57 C 0.6639(3) 0.24974(18) 0.53834(17) 0.0797(10) Uani 1 1 d . . . . .
H57A H 0.6845 0.2587 0.5884 0.096 Uiso 1 1 calc R U . . .
H57B H 0.7305 0.2698 0.5245 0.096 Uiso 1 1 calc R U . . .
C58 C 0.5478(3) 0.79306(17) 0.85467(17) 0.0761(10) Uani 1 1 d . . . . .
H58A H 0.6122 0.8179 0.8940 0.091 Uiso 1 1 calc R U . . .
H58B H 0.4861 0.7724 0.8720 0.091 Uiso 1 1 calc R U . . .
C59 C 0.1874(3) 0.76311(18) 0.62483(18) 0.0785(10) Uani 1 1 d . . . . .
H59A H 0.1789 0.7607 0.5765 0.094 Uiso 1 1 calc R U . . .
H59B H 0.1197 0.7325 0.6278 0.094 Uiso 1 1 calc R U . . .
C60 C 0.4268(3) 0.79688(19) 1.05618(18) 0.0828(11) Uani 1 1 d . . . . .
H60A H 0.4496 0.8064 1.0164 0.099 Uiso 1 1 calc R U . . .
H60B H 0.4948 0.8074 1.0913 0.099 Uiso 1 1 calc R U . . .
C61 C -0.0597(3) 0.67040(18) 0.75830(19) 0.0799(10) Uani 1 1 d . . . . .
H61A H -0.1369 0.6453 0.7539 0.096 Uiso 1 1 calc R U . . .
H61B H -0.0141 0.6701 0.8001 0.096 Uiso 1 1 calc R U . . .
C62 C -0.0171(3) 0.59863(19) 0.91889(18) 0.0823(11) Uani 1 1 d . . . . .
H62A H -0.0955 0.5717 0.9052 0.099 Uiso 1 1 calc R U . . .
H62B H -0.0024 0.6197 0.8846 0.099 Uiso 1 1 calc R U . . .
C63 C 0.3928(3) 0.13507(19) 0.74590(18) 0.0794(10) Uani 1 1 d . . . . .
H63A H 0.3892 0.1209 0.7859 0.095 Uiso 1 1 calc R U . . .
H63B H 0.3164 0.1222 0.7184 0.095 Uiso 1 1 calc R U . . .
C64 C 0.3625(3) 0.26078(18) 0.81780(18) 0.0770(10) Uani 1 1 d . . . . .
H64A H 0.2890 0.2516 0.7882 0.092 Uiso 1 1 calc R U . . .
H64B H 0.3510 0.2452 0.8562 0.092 Uiso 1 1 calc R U . . .
C65 C -0.0155(3) 0.62966(18) 0.69406(18) 0.0792(11) Uani 1 1 d . . . . .
H65A H -0.0561 0.6329 0.6523 0.095 Uiso 1 1 calc R U . . .
H65B H 0.0644 0.6507 0.7001 0.095 Uiso 1 1 calc R U . . .
C66 C 0.5125(3) 0.84575(17) 0.82687(17) 0.0773(10) Uani 1 1 d . . . . .
H66A H 0.4496 0.8199 0.7867 0.093 Uiso 1 1 calc R U . . .
H66B H 0.5749 0.8658 0.8096 0.093 Uiso 1 1 calc R U . . .
C67 C 0.1608(3) 0.30240(18) 0.47796(18) 0.0801(11) Uani 1 1 d . . . . .
H67A H 0.0880 0.2685 0.4657 0.096 Uiso 1 1 calc R U . . .
H67B H 0.1986 0.3092 0.5250 0.096 Uiso 1 1 calc R U . . .
C68 C 0.1039(3) 0.87397(18) 0.65545(18) 0.0835(11) Uani 1 1 d . . . . .
H68A H 0.1033 0.8707 0.6072 0.100 Uiso 1 1 calc R U . . .
H68B H 0.0317 0.8456 0.6555 0.100 Uiso 1 1 calc R U . . .
C69 C 0.7906(3) 0.19671(19) 0.72089(18) 0.0857(11) Uani 1 1 d . . . . .
H69A H 0.7151 0.1704 0.6937 0.103 Uiso 1 1 calc R U . . .
H69B H 0.8341 0.2097 0.6891 0.103 Uiso 1 1 calc R U . . .
C70 C 0.7822(3) 0.26557(18) 0.78068(18) 0.0804(11) Uani 1 1 d . . . . .
H70A H 0.7372 0.2526 0.8117 0.096 Uiso 1 1 calc R U . . .
H70B H 0.8576 0.2912 0.8086 0.096 Uiso 1 1 calc R U . . .
C71 C 0.2534(3) 0.20046(19) 0.4155(2) 0.0910(12) Uani 1 1 d . . . . .
H71A H 0.3003 0.2051 0.4592 0.109 Uiso 1 1 calc R U . . .
H71B H 0.1820 0.1669 0.4080 0.109 Uiso 1 1 calc R U . . .
C72 C 0.0762(3) 0.19935(18) 0.60652(19) 0.0872(11) Uani 1 1 d . . . . .
H72A H 0.1025 0.2242 0.5772 0.105 Uiso 1 1 calc R U . . .
H72B H -0.0032 0.1757 0.5869 0.105 Uiso 1 1 calc R U . . .
C73 C 0.1965(3) 0.83964(18) 0.67475(18) 0.0814(11) Uani 1 1 d . . . . .
H73A H 0.2690 0.8689 0.6764 0.098 Uiso 1 1 calc R U . . .
H73B H 0.1952 0.8410 0.7223 0.098 Uiso 1 1 calc R U . . .
C74 C -0.0694(3) 0.76527(19) 1.06703(19) 0.0897(12) Uani 1 1 d . . . . .
H74A H 0.0069 0.7957 1.0823 0.108 Uiso 1 1 calc R U . . .
H74B H -0.0804 0.7423 1.1003 0.108 Uiso 1 1 calc R U . . .
C75 C 0.0875(3) 0.25444(18) 0.68053(18) 0.0823(11) Uani 1 1 d . . . . .
H75A H 0.0577 0.2307 0.7100 0.099 Uiso 1 1 calc R U . . .
H75B H 0.1667 0.2778 0.7012 0.099 Uiso 1 1 calc R U . . .
C76 C 0.3517(3) 0.84819(19) 1.08922(19) 0.0905(12) Uani 1 1 d . . . . .
H76A H 0.3190 0.8332 1.1236 0.109 Uiso 1 1 calc R U . . .
H76B H 0.3983 0.8975 1.1151 0.109 Uiso 1 1 calc R U . . .
C77 C 0.4775(3) 0.90734(18) 0.88209(17) 0.0847(11) Uani 1 1 d . . . . .
H77A H 0.4197 0.8869 0.9022 0.102 Uiso 1 1 calc R U . . .
H77B H 0.5424 0.9354 0.9204 0.102 Uiso 1 1 calc R U . . .
C79 C 0.2310(3) 0.27342(18) 0.42437(17) 0.0823(11) Uani 1 1 d . . . . .
H79A H 0.3031 0.3084 0.4380 0.099 Uiso 1 1 calc R U . . .
H79B H 0.1934 0.2700 0.3786 0.099 Uiso 1 1 calc R U . . .
C80 C 0.6317(3) 0.16908(19) 0.49551(18) 0.0924(12) Uani 1 1 d . . . . .
H80A H 0.6991 0.1489 0.4960 0.111 Uiso 1 1 calc R U . . .
H80B H 0.6020 0.1599 0.4463 0.111 Uiso 1 1 calc R U . . .
C81 C -0.0790(3) 0.70709(19) 0.99523(19) 0.0881(11) Uani 1 1 d . . . . .
H81A H -0.0670 0.7302 0.9622 0.106 Uiso 1 1 calc R U . . .
H81B H -0.1557 0.6774 0.9798 0.106 Uiso 1 1 calc R U . . .
C82 C 0.4651(3) 0.0935(2) 0.7004(2) 0.0931(12) Uani 1 1 d . . . . .
H82A H 0.5410 0.1055 0.7283 0.112 Uiso 1 1 calc R U . . .
H82B H 0.4702 0.1086 0.6611 0.112 Uiso 1 1 calc R U . . .
C83 C 0.1135(3) 0.95171(19) 0.7033(2) 0.0964(12) Uani 1 1 d . . . . .
H83A H 0.1124 0.9552 0.7515 0.116 Uiso 1 1 calc R U . . .
H83B H 0.1859 0.9804 0.7039 0.116 Uiso 1 1 calc R U . . .
C84 C -0.1525(3) 0.8136(2) 1.0707(2) 0.1045(13) Uani 1 1 d . . . . .
H84A H -0.1450 0.8341 1.0352 0.125 Uiso 1 1 calc R U . . .
H84B H -0.2288 0.7839 1.0588 0.125 Uiso 1 1 calc R U . . .
C85 C -0.0583(4) 0.7471(2) 0.7686(2) 0.1038(14) Uani 1 1 d . . . . .
H85A H -0.1050 0.7471 0.7270 0.125 Uiso 1 1 calc R U . . .
H85B H 0.0187 0.7716 0.7718 0.125 Uiso 1 1 calc R U . . .
C86 C 0.1371(4) 0.08690(19) 0.5300(2) 0.0964(13) Uani 1 1 d . . . . .
H86A H 0.0584 0.0625 0.5085 0.116 Uiso 1 1 calc R U . . .
H86B H 0.1650 0.1124 0.5015 0.116 Uiso 1 1 calc R U . . .
C87 C 0.4327(3) 0.95776(19) 0.85396(19) 0.0974(12) Uani 1 1 d . . . . .
H87A H 0.3679 0.9292 0.8157 0.117 Uiso 1 1 calc R U . . .
H87B H 0.4905 0.9772 0.8332 0.117 Uiso 1 1 calc R U . . .
C88 C -0.1003(4) 0.7899(2) 0.8340(3) 0.1214(17) Uani 1 1 d D . . . .
H88A H -0.0422 0.7978 0.8743 0.146 Uiso 1 1 calc R U . . .
H88B H -0.1659 0.7568 0.8359 0.146 Uiso 1 1 calc R U . . .
C89 C 0.2591(3) 0.8507(2) 1.0377(2) 0.1038(13) Uani 1 1 d . . . . .
H89A H 0.2901 0.8561 0.9982 0.125 Uiso 1 1 calc R U . . .
H89B H 0.2045 0.8040 1.0186 0.125 Uiso 1 1 calc R U . . .
C90 C 0.8455(3) 0.1472(2) 0.7463(2) 0.1031(13) Uani 1 1 d . . . . .
H90A H 0.8488 0.1038 0.7060 0.124 Uiso 1 1 calc R U . . .
H90B H 0.9210 0.1725 0.7724 0.124 Uiso 1 1 calc R U . . .
H90C H 0.8019 0.1332 0.7769 0.124 Uiso 1 1 calc R U . . .
C91 C 0.5446(4) 0.12971(19) 0.5224(2) 0.1119(14) Uani 1 1 d . . . . .
H91A H 0.5273 0.0779 0.4927 0.134 Uiso 1 1 calc R U . . .
H91B H 0.5741 0.1376 0.5707 0.134 Uiso 1 1 calc R U . . .
H91C H 0.4768 0.1485 0.5210 0.134 Uiso 1 1 calc R U . . .
C92 C 0.3480(5) 0.3909(4) 0.6849(3) 0.1132(19) Uani 1 1 d . . . . .
C93 C 0.2037(4) 0.0302(2) 0.5274(2) 0.1085(14) Uani 1 1 d . . . . .
H93A H 0.2823 0.0546 0.5493 0.130 Uiso 1 1 calc R U . . .
H93B H 0.1753 0.0042 0.5553 0.130 Uiso 1 1 calc R U . . .
C94 C 0.1426(3) 0.14204(19) 0.60362(19) 0.0925(12) Uani 1 1 d . . . . .
H94A H 0.2213 0.1662 0.6251 0.111 Uiso 1 1 calc R U . . .
H94B H 0.1144 0.1165 0.6320 0.111 Uiso 1 1 calc R U . . .
C95 C 0.3963(4) 1.0226(2) 0.9084(2) 0.1149(15) Uani 1 1 d . . . . .
H95A H 0.4579 1.0481 0.9494 0.138 Uiso 1 1 calc R U . . .
H95B H 0.3833 1.0570 0.8870 0.138 Uiso 1 1 calc R U . . .
C96 C 0.4206(3) 0.0118(2) 0.6708(2) 0.1012(13) Uani 1 1 d . . . . .
H96A H 0.4704 -0.0127 0.6417 0.121 Uiso 1 1 calc R U . . .
H96B H 0.4169 -0.0037 0.7094 0.121 Uiso 1 1 calc R U . . .
H96C H 0.3461 -0.0006 0.6422 0.121 Uiso 1 1 calc R U . . .
C98 C 0.0221(4) 0.9835(2) 0.6818(2) 0.1164(15) Uani 1 1 d . . . . .
H98A H 0.0326 1.0339 0.7146 0.140 Uiso 1 1 calc R U . . .
H98B H 0.0238 0.9812 0.6345 0.140 Uiso 1 1 calc R U . . .
H98C H -0.0498 0.9561 0.6821 0.140 Uiso 1 1 calc R U . . .
C99 C 0.3104(4) 0.1689(2) 0.3554(2) 0.1149(16) Uani 1 1 d . . . . .
H99A H 0.3844 0.2005 0.3646 0.138 Uiso 1 1 calc R U . . .
H99B H 0.2664 0.1676 0.3122 0.138 Uiso 1 1 calc R U . . .
C100 C 0.3348(5) 0.0490(2) 0.2776(2) 0.157(2) Uani 1 1 d . . . . .
H10A H 0.3434 0.0020 0.2767 0.189 Uiso 1 1 calc R U . . .
H10B H 0.2682 0.0426 0.2439 0.189 Uiso 1 1 calc R U . . .
H10C H 0.4003 0.0713 0.2651 0.189 Uiso 1 1 calc R U . . .
C101 C 0.3007(4) 0.5071(3) 0.7564(3) 0.1244(17) Uani 1 1 d . . . . .
H10D H 0.3533 0.5108 0.7975 0.149 Uiso 1 1 calc R U . . .
H10E H 0.2268 0.4822 0.7583 0.149 Uiso 1 1 calc R U . . .
C102 C 0.3246(5) 0.0929(3) 0.3435(2) 0.148(2) Uani 1 1 d . . . . .
H10Y H 0.3914 0.0970 0.3769 0.177 Uiso 1 1 calc R U . . .
H10Z H 0.2599 0.0685 0.3557 0.177 Uiso 1 1 calc R U . . .
C103 C -0.1362(4) 0.8746(2) 1.1419(2) 0.1309(16) Uani 1 1 d . . . . .
H10F H -0.1916 0.9038 1.1412 0.157 Uiso 1 1 calc R U . . .
H10G H -0.1452 0.8547 1.1771 0.157 Uiso 1 1 calc R U . . .
H10H H -0.0614 0.9049 1.1535 0.157 Uiso 1 1 calc R U . . .
C104 C 0.1991(4) -0.0239(2) 0.4539(2) 0.1226(16) Uani 1 1 d . . . . .
H10I H 0.2436 -0.0589 0.4558 0.147 Uiso 1 1 calc R U . . .
H10J H 0.1218 -0.0492 0.4322 0.147 Uiso 1 1 calc R U . . .
H10K H 0.2289 0.0012 0.4262 0.147 Uiso 1 1 calc R U . . .
C105 C 0.2932(4) 0.5803(3) 0.7659(2) 0.1159(15) Uani 1 1 d . . . . .
H10L H 0.3678 0.6057 0.7658 0.139 Uiso 1 1 calc R U . . .
H10M H 0.2429 0.5767 0.7239 0.139 Uiso 1 1 calc R U . . .
C106 C 0.2979(4) 1.0022(3) 0.9321(3) 0.156(2) Uani 1 1 d . . . . .
H10N H 0.2801 1.0454 0.9659 0.188 Uiso 1 1 calc R U . . .
H10O H 0.2359 0.9781 0.8920 0.188 Uiso 1 1 calc R U . . .
H10P H 0.3106 0.9692 0.9545 0.188 Uiso 1 1 calc R U . . .
C107 C 0.1023(4) 0.9083(2) 1.0146(3) 0.1441(18) Uani 1 1 d . . . . .
H10Q H 0.0661 0.9481 1.0365 0.173 Uiso 1 1 calc R U . . .
H10R H 0.1299 0.9130 0.9744 0.173 Uiso 1 1 calc R U . . .
H10S H 0.0485 0.8623 0.9987 0.173 Uiso 1 1 calc R U . . .
C108 C 0.1992(4) 0.9104(2) 1.0676(3) 0.1253(16) Uani 1 1 d . . . . .
H10T H 0.2524 0.9574 1.0842 0.150 Uiso 1 1 calc R U . . .
H10U H 0.1711 0.9067 1.1086 0.150 Uiso 1 1 calc R U . . .
C109 C -0.0683(6) 0.8977(3) 0.8299(3) 0.195(3) Uani 1 1 d . . . . .
H10V H -0.0863 0.9449 0.8391 0.234 Uiso 1 1 calc R U . . .
H10W H 0.0073 0.9044 0.8547 0.234 Uiso 1 1 calc R U . . .
H10X H -0.0730 0.8716 0.7794 0.234 Uiso 1 1 calc R U . . .
C110 C 0.3321(6) 0.4630(3) 0.6980(3) 0.198(3) Uani 1 1 d . . . . .
H11A H 0.4031 0.4903 0.6950 0.238 Uiso 1 1 calc R U . . .
H11B H 0.2766 0.4581 0.6576 0.238 Uiso 1 1 calc R U . . .
C111 C 0.5203(3) 0.60142(19) 0.63778(16) 0.0659(9) Uani 1 1 d . . . . .
C112 C 0.2450(4) 0.6963(3) 0.8331(3) 0.1114(17) Uani 1 1 d . . . . .
C115 C -0.1341(6) 0.8631(3) 0.8503(4) 0.278(6) Uani 1 1 d D . . . .
H11C H -0.2109 0.8557 0.8255 0.333 Uiso 1 1 calc R U . . .
H11D H -0.1303 0.8887 0.9012 0.333 Uiso 1 1 calc R U . . .
C311 C 0.2564(5) 0.6265(4) 0.8262(3) 0.170(2) Uani 1 1 d . . . . .
H31A H 0.1833 0.6003 0.8278 0.204 Uiso 1 1 calc R U . . .
H31B H 0.3089 0.6323 0.8683 0.204 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C23 1.383(4) . ?
O1 C39 1.427(3) . ?
O2 C13 1.392(4) . ?
O2 C49 1.418(3) . ?
O3 C18 1.387(3) . ?
O3 C53 1.429(3) . ?
O4 C29 1.386(3) . ?
O4 C58 1.427(3) . ?
O5 C17 1.396(4) . ?
O5 C33 1.425(3) . ?
O6 C47 1.390(4) . ?
O6 C62 1.424(4) . ?
O7 C42 1.381(4) . ?
O7 C65 1.433(3) . ?
O8 C16 1.392(4) . ?
O8 C45 1.428(3) . ?
O9 C19 1.384(4) . ?
O9 C75 1.430(3) . ?
O10 C32 1.391(4) . ?
O10 C67 1.416(3) . ?
N78 C112 1.137(5) . ?
N97 C92 1.119(6) . ?
C11 C22 1.389(4) . ?
C11 C13 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(4) . ?
C12 C26 1.391(4) . ?
C12 C37 1.517(4) . ?
C15 C18 1.382(4) . ?
C15 C24 1.386(4) . ?
C15 C37 1.520(4) . ?
C16 C22 1.378(4) . ?
C16 C26 1.393(4) . ?
C17 C36 1.388(4) . ?
C17 C28 1.403(4) . ?
C18 C40 1.398(4) . ?
C19 C51 1.389(4) . ?
C19 C43 1.392(4) . ?
C20 C36 1.385(4) . ?
C20 C23 1.400(4) . ?
C20 H20 0.9500 . ?
C21 C47 1.381(4) . ?
C21 C51 1.393(4) . ?
C21 C27 1.517(4) . ?
C22 C27 1.519(4) . ?
C23 C111 1.384(4) . ?
C24 C29 1.397(4) . ?
C24 H24 0.9500 . ?
C25 C50 1.385(4) . ?
C25 C32 1.387(4) . ?
C25 C30 1.535(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C111 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C31 1.387(4) . ?
C30 C36 1.513(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C40 1.383(4) . ?
C31 C44 1.526(4) . ?
C32 C52 1.388(4) . ?
C33 C59 1.502(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C52 1.388(4) . ?
C34 C42 1.389(4) . ?
C34 C56 1.522(4) . ?
C35 C39 1.499(4) . ?
C35 C55 1.521(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C47 1.391(4) . ?
C38 C43 1.393(4) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C41 C53 1.512(4) . ?
C41 C48 1.519(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C50 1.388(4) . ?
C43 C56 1.517(4) . ?
C44 C111 1.519(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C64 1.503(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C64 1.525(4) . ?
C46 C63 1.526(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C70 1.518(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C60 1.512(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C62 1.493(4) . ?
C54 C81 1.526(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C57 1.509(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C80 1.513(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C66 1.504(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C73 1.500(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C76 1.537(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C85 1.500(4) . ?
C61 C65 1.512(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C82 1.507(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C77 1.520(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C79 1.506(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C83 1.506(4) . ?
C68 C73 1.528(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C90 1.522(4) . ?
C69 C70 1.523(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C99 1.499(5) . ?
C71 C79 1.509(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C75 1.512(4) . ?
C72 C94 1.523(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C81 1.506(4) . ?
C74 C84 1.527(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C89 1.503(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C87 1.513(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C91 1.535(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C96 1.530(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C98 1.498(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C103 1.510(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C88 1.527(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C93 1.516(4) . ?
C86 C94 1.518(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C95 1.562(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C115 1.5431(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C108 1.503(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C110 1.447(6) . ?
C93 C104 1.510(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C106 1.434(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C102 1.526(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C102 1.371(5) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C110 1.365(6) . ?
C101 C105 1.456(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10Y 0.9900 . ?
C102 H10Z 0.9900 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C105 C311 1.441(6) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C107 C108 1.523(5) . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
C109 C115 1.219(8) . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C112 C311 1.413(6) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?

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
C23 O1 C39 117.8(3) . . ?
C13 O2 C49 118.7(3) . . ?
C18 O3 C53 118.8(2) . . ?
C29 O4 C58 118.0(2) . . ?
C17 O5 C33 119.0(3) . . ?
C47 O6 C62 118.2(3) . . ?
C42 O7 C65 117.7(3) . . ?
C16 O8 C45 117.7(3) . . ?
C19 O9 C75 117.7(3) . . ?
C32 O10 C67 119.0(3) . . ?
C22 C11 C13 120.5(3) . . ?
C22 C11 H11 119.7 . . ?
C13 C11 H11 119.7 . . ?
C13 C12 C26 119.1(3) . . ?
C13 C12 C37 121.5(3) . . ?
C26 C12 C37 119.3(3) . . ?
C12 C13 O2 116.4(3) . . ?
C12 C13 C11 120.7(3) . . ?
O2 C13 C11 122.8(3) . . ?
C18 C15 C24 118.6(3) . . ?
C18 C15 C37 121.5(3) . . ?
C24 C15 C37 119.8(3) . . ?
C22 C16 O8 116.1(3) . . ?
C22 C16 C26 121.5(3) . . ?
O8 C16 C26 122.4(3) . . ?
C36 C17 O5 115.4(4) . . ?
C36 C17 C28 120.9(3) . . ?
O5 C17 C28 123.7(3) . . ?
C15 C18 O3 116.0(3) . . ?
C15 C18 C40 120.5(3) . . ?
O3 C18 C40 123.4(3) . . ?
O9 C19 C51 123.2(3) . . ?
O9 C19 C43 115.9(3) . . ?
C51 C19 C43 120.8(3) . . ?
C36 C20 C23 120.6(3) . . ?
C36 C20 H20 119.7 . . ?
C23 C20 H20 119.7 . . ?
C47 C21 C51 118.4(3) . . ?
C47 C21 C27 121.0(3) . . ?
C51 C21 C27 120.5(3) . . ?
C16 C22 C11 118.3(3) . . ?
C16 C22 C27 120.8(3) . . ?
C11 C22 C27 120.7(3) . . ?
O1 C23 C111 116.8(4) . . ?
O1 C23 C20 122.5(3) . . ?
C111 C23 C20 120.7(3) . . ?
C15 C24 C29 120.8(3) . . ?
C15 C24 H24 119.6 . . ?
C29 C24 H24 119.6 . . ?
C50 C25 C32 119.2(3) . . ?
C50 C25 C30 119.5(3) . . ?
C32 C25 C30 121.1(3) . . ?
C12 C26 C16 119.7(3) . . ?
C12 C26 H26 120.1 . . ?
C16 C26 H26 120.1 . . ?
C21 C27 C22 111.1(3) . . ?
C21 C27 H27A 109.4 . . ?
C22 C27 H27A 109.4 . . ?
C21 C27 H27B 109.4 . . ?
C22 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C111 C28 C17 120.1(3) . . ?
C111 C28 H28 119.9 . . ?
C17 C28 H28 119.9 . . ?
O4 C29 C31 116.6(3) . . ?
O4 C29 C24 123.0(3) . . ?
C31 C29 C24 120.4(3) . . ?
C36 C30 C25 109.3(3) . . ?
C36 C30 H30A 109.8 . . ?
C25 C30 H30A 109.8 . . ?
C36 C30 H30B 109.8 . . ?
C25 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C40 C31 C29 118.6(3) . . ?
C40 C31 C44 120.8(3) . . ?
C29 C31 C44 120.5(3) . . ?
C25 C32 C52 119.9(4) . . ?
C25 C32 O10 116.0(3) . . ?
C52 C32 O10 124.0(3) . . ?
O5 C33 C59 107.3(3) . . ?
O5 C33 H33A 110.2 . . ?
C59 C33 H33A 110.2 . . ?
O5 C33 H33B 110.2 . . ?
C59 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C52 C34 C42 118.6(3) . . ?
C52 C34 C56 121.0(3) . . ?
C42 C34 C56 120.3(3) . . ?
C39 C35 C55 111.9(3) . . ?
C39 C35 H35A 109.2 . . ?
C55 C35 H35A 109.2 . . ?
C39 C35 H35B 109.2 . . ?
C55 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C20 C36 C17 118.6(4) . . ?
C20 C36 C30 119.5(3) . . ?
C17 C36 C30 121.7(3) . . ?
C12 C37 C15 110.6(3) . . ?
C12 C37 H37A 109.5 . . ?
C15 C37 H37A 109.5 . . ?
C12 C37 H37B 109.5 . . ?
C15 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C47 C38 C43 121.5(3) . . ?
C47 C38 H38 119.3 . . ?
C43 C38 H38 119.3 . . ?
O1 C39 C35 110.1(3) . . ?
O1 C39 H39A 109.6 . . ?
C35 C39 H39A 109.6 . . ?
O1 C39 H39B 109.6 . . ?
C35 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C31 C40 C18 120.8(3) . . ?
C31 C40 H40 119.6 . . ?
C18 C40 H40 119.6 . . ?
C53 C41 C48 111.7(3) . . ?
C53 C41 H41A 109.3 . . ?
C48 C41 H41A 109.3 . . ?
C53 C41 H41B 109.3 . . ?
C48 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
O7 C42 C50 122.5(3) . . ?
O7 C42 C34 117.1(3) . . ?
C50 C42 C34 120.4(4) . . ?
C19 C43 C38 117.7(3) . . ?
C19 C43 C56 121.1(3) . . ?
C38 C43 C56 121.2(3) . . ?
C111 C44 C31 112.9(3) . . ?
C111 C44 H44A 109.0 . . ?
C31 C44 H44A 109.0 . . ?
C111 C44 H44B 109.0 . . ?
C31 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O8 C45 C64 109.2(3) . . ?
O8 C45 H45A 109.8 . . ?
C64 C45 H45A 109.8 . . ?
O8 C45 H45B 109.8 . . ?
C64 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C64 C46 C63 114.1(3) . . ?
C64 C46 H46A 108.7 . . ?
C63 C46 H46A 108.7 . . ?
C64 C46 H46B 108.7 . . ?
C63 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C21 C47 O6 116.6(3) . . ?
C21 C47 C38 120.6(3) . . ?
O6 C47 C38 122.9(3) . . ?
C70 C48 C41 113.8(3) . . ?
C70 C48 H48A 108.8 . . ?
C41 C48 H48A 108.8 . . ?
C70 C48 H48B 108.8 . . ?
C41 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
O2 C49 C60 107.1(3) . . ?
O2 C49 H49A 110.3 . . ?
C60 C49 H49A 110.3 . . ?
O2 C49 H49B 110.3 . . ?
C60 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
C25 C50 C42 120.7(3) . . ?
C25 C50 H50 119.6 . . ?
C42 C50 H50 119.6 . . ?
C19 C51 C21 121.0(3) . . ?
C19 C51 H51 119.5 . . ?
C21 C51 H51 119.5 . . ?
C34 C52 C32 121.1(3) . . ?
C34 C52 H52 119.5 . . ?
C32 C52 H52 119.5 . . ?
O3 C53 C41 108.9(3) . . ?
O3 C53 H53A 109.9 . . ?
C41 C53 H53A 109.9 . . ?
O3 C53 H53B 109.9 . . ?
C41 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C62 C54 C81 111.6(3) . . ?
C62 C54 H54A 109.3 . . ?
C81 C54 H54A 109.3 . . ?
C62 C54 H54B 109.3 . . ?
C81 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C57 C55 C35 113.5(3) . . ?
C57 C55 H55A 108.9 . . ?
C35 C55 H55A 108.9 . . ?
C57 C55 H55B 108.9 . . ?
C35 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C43 C56 C34 112.6(3) . . ?
C43 C56 H56A 109.1 . . ?
C34 C56 H56A 109.1 . . ?
C43 C56 H56B 109.1 . . ?
C34 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C55 C57 C80 114.6(3) . . ?
C55 C57 H57A 108.6 . . ?
C80 C57 H57A 108.6 . . ?
C55 C57 H57B 108.6 . . ?
C80 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
O4 C58 C66 108.2(3) . . ?
O4 C58 H58A 110.1 . . ?
C66 C58 H58A 110.1 . . ?
O4 C58 H58B 110.1 . . ?
C66 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C73 C59 C33 113.2(3) . . ?
C73 C59 H59A 108.9 . . ?
C33 C59 H59A 108.9 . . ?
C73 C59 H59B 108.9 . . ?
C33 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C49 C60 C76 113.6(3) . . ?
C49 C60 H60A 108.8 . . ?
C76 C60 H60A 108.8 . . ?
C49 C60 H60B 108.8 . . ?
C76 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C85 C61 C65 112.5(3) . . ?
C85 C61 H61A 109.1 . . ?
C65 C61 H61A 109.1 . . ?
C85 C61 H61B 109.1 . . ?
C65 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
O6 C62 C54 109.2(3) . . ?
O6 C62 H62A 109.8 . . ?
C54 C62 H62A 109.8 . . ?
O6 C62 H62B 109.8 . . ?
C54 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C82 C63 C46 112.4(3) . . ?
C82 C63 H63A 109.1 . . ?
C46 C63 H63A 109.1 . . ?
C82 C63 H63B 109.1 . . ?
C46 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C45 C64 C46 111.7(3) . . ?
C45 C64 H64A 109.3 . . ?
C46 C64 H64A 109.3 . . ?
C45 C64 H64B 109.3 . . ?
C46 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
O7 C65 C61 108.1(3) . . ?
O7 C65 H65A 110.1 . . ?
C61 C65 H65A 110.1 . . ?
O7 C65 H65B 110.1 . . ?
C61 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
C58 C66 C77 112.4(3) . . ?
C58 C66 H66A 109.1 . . ?
C77 C66 H66A 109.1 . . ?
C58 C66 H66B 109.1 . . ?
C77 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
O10 C67 C79 106.6(3) . . ?
O10 C67 H67A 110.4 . . ?
C79 C67 H67A 110.4 . . ?
O10 C67 H67B 110.4 . . ?
C79 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C83 C68 C73 114.8(3) . . ?
C83 C68 H68A 108.6 . . ?
C73 C68 H68A 108.6 . . ?
C83 C68 H68B 108.6 . . ?
C73 C68 H68B 108.6 . . ?
H68A C68 H68B 107.5 . . ?
C90 C69 C70 112.8(3) . . ?
C90 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
C90 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C48 C70 C69 113.1(3) . . ?
C48 C70 H70A 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C48 C70 H70B 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C99 C71 C79 113.1(3) . . ?
C99 C71 H71A 109.0 . . ?
C79 C71 H71A 109.0 . . ?
C99 C71 H71B 109.0 . . ?
C79 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C75 C72 C94 111.9(3) . . ?
C75 C72 H72A 109.2 . . ?
C94 C72 H72A 109.2 . . ?
C75 C72 H72B 109.2 . . ?
C94 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C59 C73 C68 113.9(3) . . ?
C59 C73 H73A 108.8 . . ?
C68 C73 H73A 108.8 . . ?
C59 C73 H73B 108.8 . . ?
C68 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C81 C74 C84 113.9(3) . . ?
C81 C74 H74A 108.8 . . ?
C84 C74 H74A 108.8 . . ?
C81 C74 H74B 108.8 . . ?
C84 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
O9 C75 C72 107.8(3) . . ?
O9 C75 H75A 110.1 . . ?
C72 C75 H75A 110.1 . . ?
O9 C75 H75B 110.1 . . ?
C72 C75 H75B 110.1 . . ?
H75A C75 H75B 108.5 . . ?
C89 C76 C60 114.5(3) . . ?
C89 C76 H76A 108.6 . . ?
C60 C76 H76A 108.6 . . ?
C89 C76 H76B 108.6 . . ?
C60 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
C87 C77 C66 113.4(3) . . ?
C87 C77 H77A 108.9 . . ?
C66 C77 H77A 108.9 . . ?
C87 C77 H77B 108.9 . . ?
C66 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C67 C79 C71 114.6(3) . . ?
C67 C79 H79A 108.6 . . ?
C71 C79 H79A 108.6 . . ?
C67 C79 H79B 108.6 . . ?
C71 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C57 C80 C91 113.3(3) . . ?
C57 C80 H80A 108.9 . . ?
C91 C80 H80A 108.9 . . ?
C57 C80 H80B 108.9 . . ?
C91 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C74 C81 C54 114.9(3) . . ?
C74 C81 H81A 108.6 . . ?
C54 C81 H81A 108.6 . . ?
C74 C81 H81B 108.6 . . ?
C54 C81 H81B 108.6 . . ?
H81A C81 H81B 107.5 . . ?
C63 C82 C96 112.6(3) . . ?
C63 C82 H82A 109.1 . . ?
C96 C82 H82A 109.1 . . ?
C63 C82 H82B 109.1 . . ?
C96 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C98 C83 C68 113.0(3) . . ?
C98 C83 H83A 109.0 . . ?
C68 C83 H83A 109.0 . . ?
C98 C83 H83B 109.0 . . ?
C68 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C103 C84 C74 113.0(4) . . ?
C103 C84 H84A 109.0 . . ?
C74 C84 H84A 109.0 . . ?
C103 C84 H84B 109.0 . . ?
C74 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C61 C85 C88 113.6(3) . . ?
C61 C85 H85A 108.8 . . ?
C88 C85 H85A 108.8 . . ?
C61 C85 H85B 108.8 . . ?
C88 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C93 C86 C94 113.7(3) . . ?
C93 C86 H86A 108.8 . . ?
C94 C86 H86A 108.8 . . ?
C93 C86 H86B 108.8 . . ?
C94 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C77 C87 C95 115.9(3) . . ?
C77 C87 H87A 108.3 . . ?
C95 C87 H87A 108.3 . . ?
C77 C87 H87B 108.3 . . ?
C95 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
C85 C88 C115 125.9(4) . . ?
C85 C88 H88A 105.8 . . ?
C115 C88 H88A 105.8 . . ?
C85 C88 H88B 105.8 . . ?
C115 C88 H88B 105.8 . . ?
H88A C88 H88B 106.2 . . ?
C108 C89 C76 114.6(4) . . ?
C108 C89 H89A 108.6 . . ?
C76 C89 H89A 108.6 . . ?
C108 C89 H89B 108.6 . . ?
C76 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
C69 C90 H90A 109.5 . . ?
C69 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C69 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C80 C91 H91A 109.5 . . ?
C80 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C80 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N97 C92 C110 176.7(7) . . ?
C104 C93 C86 113.5(3) . . ?
C104 C93 H93A 108.9 . . ?
C86 C93 H93A 108.9 . . ?
C104 C93 H93B 108.9 . . ?
C86 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C86 C94 C72 113.9(3) . . ?
C86 C94 H94A 108.8 . . ?
C72 C94 H94A 108.8 . . ?
C86 C94 H94B 108.8 . . ?
C72 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
C106 C95 C87 113.9(4) . . ?
C106 C95 H95A 108.8 . . ?
C87 C95 H95A 108.8 . . ?
C106 C95 H95B 108.8 . . ?
C87 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C82 C96 H96A 109.5 . . ?
C82 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C82 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C83 C98 H98A 109.5 . . ?
C83 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C83 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C71 C99 C102 112.6(4) . . ?
C71 C99 H99A 109.1 . . ?
C102 C99 H99A 109.1 . . ?
C71 C99 H99B 109.1 . . ?
C102 C99 H99B 109.1 . . ?
H99A C99 H99B 107.8 . . ?
C102 C100 H10A 109.5 . . ?
C102 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C102 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C110 C101 C105 120.3(5) . . ?
C110 C101 H10D 107.3 . . ?
C105 C101 H10D 107.3 . . ?
C110 C101 H10E 107.3 . . ?
C105 C101 H10E 107.3 . . ?
H10D C101 H10E 106.9 . . ?
C100 C102 C99 117.2(4) . . ?
C100 C102 H10Y 108.0 . . ?
C99 C102 H10Y 108.0 . . ?
C100 C102 H10Z 108.0 . . ?
C99 C102 H10Z 108.0 . . ?
H10Y C102 H10Z 107.2 . . ?
C84 C103 H10F 109.5 . . ?
C84 C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C84 C103 H10H 109.5 . . ?
H10F C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C93 C104 H10I 109.5 . . ?
C93 C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C93 C104 H10K 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C311 C105 C101 120.7(5) . . ?
C311 C105 H10L 107.1 . . ?
C101 C105 H10L 107.1 . . ?
C311 C105 H10M 107.1 . . ?
C101 C105 H10M 107.1 . . ?
H10L C105 H10M 106.8 . . ?
C95 C106 H10N 109.5 . . ?
C95 C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C95 C106 H10P 109.5 . . ?
H10N C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
C108 C107 H10Q 109.5 . . ?
C108 C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C108 C107 H10S 109.5 . . ?
H10Q C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
C89 C108 C107 112.6(4) . . ?
C89 C108 H10T 109.1 . . ?
C107 C108 H10T 109.1 . . ?
C89 C108 H10U 109.1 . . ?
C107 C108 H10U 109.1 . . ?
H10T C108 H10U 107.8 . . ?
C115 C109 H10V 109.5 . . ?
C115 C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C115 C109 H10X 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?
C101 C110 C92 124.9(5) . . ?
C101 C110 H11A 106.1 . . ?
C92 C110 H11A 106.1 . . ?
C101 C110 H11B 106.1 . . ?
C92 C110 H11B 106.1 . . ?
H11A C110 H11B 106.3 . . ?
C23 C111 C28 119.0(4) . . ?
C23 C111 C44 121.1(3) . . ?
C28 C111 C44 119.9(3) . . ?
N78 C112 C311 175.9(6) . . ?
C109 C115 C88 106.3(5) . . ?
C109 C115 H11C 110.5 . . ?
C88 C115 H11C 110.5 . . ?
C109 C115 H11D 110.5 . . ?
C88 C115 H11D 110.5 . . ?
H11C C115 H11D 108.7 . . ?
C112 C311 C105 120.0(5) . . ?
C112 C311 H31A 107.3 . . ?
C105 C311 H31A 107.3 . . ?
C112 C311 H31B 107.3 . . ?
C105 C311 H31B 107.3 . . ?
H31A C311 H31B 106.9 . . ?

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
C26 C12 C13 O2 -177.7(2) . . . . ?
C37 C12 C13 O2 1.8(4) . . . . ?
C26 C12 C13 C11 1.6(5) . . . . ?
C37 C12 C13 C11 -178.9(3) . . . . ?
C49 O2 C13 C12 179.9(3) . . . . ?
C49 O2 C13 C11 0.6(4) . . . . ?
C22 C11 C13 C12 -1.4(5) . . . . ?
C22 C11 C13 O2 177.9(3) . . . . ?
C45 O8 C16 C22 175.7(2) . . . . ?
C45 O8 C16 C26 -8.2(4) . . . . ?
C33 O5 C17 C36 169.0(3) . . . . ?
C33 O5 C17 C28 -11.8(5) . . . . ?
C24 C15 C18 O3 177.3(3) . . . . ?
C37 C15 C18 O3 -5.2(5) . . . . ?
C24 C15 C18 C40 -2.8(5) . . . . ?
C37 C15 C18 C40 174.6(3) . . . . ?
C53 O3 C18 C15 164.5(3) . . . . ?
C53 O3 C18 C40 -15.3(5) . . . . ?
C75 O9 C19 C51 -4.3(5) . . . . ?
C75 O9 C19 C43 175.2(3) . . . . ?
O8 C16 C22 C11 179.7(2) . . . . ?
C26 C16 C22 C11 3.5(5) . . . . ?
O8 C16 C22 C27 -5.5(4) . . . . ?
C26 C16 C22 C27 178.3(3) . . . . ?
C13 C11 C22 C16 -1.2(4) . . . . ?
C13 C11 C22 C27 -176.0(3) . . . . ?
C39 O1 C23 C111 176.1(2) . . . . ?
C39 O1 C23 C20 -3.3(4) . . . . ?
C36 C20 C23 O1 177.5(3) . . . . ?
C36 C20 C23 C111 -1.9(5) . . . . ?
C18 C15 C24 C29 3.1(5) . . . . ?
C37 C15 C24 C29 -174.4(3) . . . . ?
C13 C12 C26 C16 0.6(4) . . . . ?
C37 C12 C26 C16 -178.9(3) . . . . ?
C22 C16 C26 C12 -3.2(5) . . . . ?
O8 C16 C26 C12 -179.2(3) . . . . ?
C47 C21 C27 C22 -85.3(4) . . . . ?
C51 C21 C27 C22 90.9(4) . . . . ?
C16 C22 C27 C21 -85.7(4) . . . . ?
C11 C22 C27 C21 89.0(3) . . . . ?
C36 C17 C28 C111 -1.5(5) . . . . ?
O5 C17 C28 C111 179.4(3) . . . . ?
C58 O4 C29 C31 -179.9(3) . . . . ?
C58 O4 C29 C24 -0.9(5) . . . . ?
C15 C24 C29 O4 178.3(3) . . . . ?
C15 C24 C29 C31 -2.7(5) . . . . ?
C50 C25 C30 C36 78.8(4) . . . . ?
C32 C25 C30 C36 -95.8(4) . . . . ?
O4 C29 C31 C40 -179.1(3) . . . . ?
C24 C29 C31 C40 1.9(5) . . . . ?
O4 C29 C31 C44 -0.4(5) . . . . ?
C24 C29 C31 C44 -179.4(3) . . . . ?
C50 C25 C32 C52 1.6(5) . . . . ?
C30 C25 C32 C52 176.2(3) . . . . ?
C50 C25 C32 O10 -179.6(3) . . . . ?
C30 C25 C32 O10 -4.9(5) . . . . ?
C67 O10 C32 C25 159.6(3) . . . . ?
C67 O10 C32 C52 -21.5(5) . . . . ?
C17 O5 C33 C59 -175.6(2) . . . . ?
C23 C20 C36 C17 0.6(5) . . . . ?
C23 C20 C36 C30 -174.2(3) . . . . ?
O5 C17 C36 C20 -179.7(3) . . . . ?
C28 C17 C36 C20 1.1(5) . . . . ?
O5 C17 C36 C30 -5.0(4) . . . . ?
C28 C17 C36 C30 175.8(3) . . . . ?
C25 C30 C36 C20 82.7(4) . . . . ?
C25 C30 C36 C17 -91.9(4) . . . . ?
C13 C12 C37 C15 -96.9(3) . . . . ?
C26 C12 C37 C15 82.6(4) . . . . ?
C18 C15 C37 C12 -87.4(4) . . . . ?
C24 C15 C37 C12 90.0(4) . . . . ?
C23 O1 C39 C35 -178.1(2) . . . . ?
C55 C35 C39 O1 178.8(2) . . . . ?
C29 C31 C40 C18 -1.6(5) . . . . ?
C44 C31 C40 C18 179.7(3) . . . . ?
C15 C18 C40 C31 2.1(5) . . . . ?
O3 C18 C40 C31 -178.1(3) . . . . ?
C65 O7 C42 C50 4.7(5) . . . . ?
C65 O7 C42 C34 -175.2(3) . . . . ?
C52 C34 C42 O7 -179.1(3) . . . . ?
C56 C34 C42 O7 2.9(4) . . . . ?
C52 C34 C42 C50 0.9(5) . . . . ?
C56 C34 C42 C50 -177.0(3) . . . . ?
O9 C19 C43 C38 179.9(3) . . . . ?
C51 C19 C43 C38 -0.6(5) . . . . ?
O9 C19 C43 C56 0.3(5) . . . . ?
C51 C19 C43 C56 179.9(3) . . . . ?
C47 C38 C43 C19 1.5(5) . . . . ?
C47 C38 C43 C56 -178.9(3) . . . . ?
C40 C31 C44 C111 92.2(4) . . . . ?
C29 C31 C44 C111 -86.5(4) . . . . ?
C16 O8 C45 C64 -178.1(2) . . . . ?
C51 C21 C47 O6 -179.6(2) . . . . ?
C27 C21 C47 O6 -3.4(5) . . . . ?
C51 C21 C47 C38 -0.2(5) . . . . ?
C27 C21 C47 C38 176.0(3) . . . . ?
C62 O6 C47 C21 -167.1(3) . . . . ?
C62 O6 C47 C38 13.6(5) . . . . ?
C43 C38 C47 C21 -1.1(5) . . . . ?
C43 C38 C47 O6 178.2(3) . . . . ?
C53 C41 C48 C70 171.5(3) . . . . ?
C13 O2 C49 C60 -179.2(2) . . . . ?
C32 C25 C50 C42 0.0(5) . . . . ?
C30 C25 C50 C42 -174.7(3) . . . . ?
O7 C42 C50 C25 178.8(3) . . . . ?
C34 C42 C50 C25 -1.3(5) . . . . ?
O9 C19 C51 C21 178.7(3) . . . . ?
C43 C19 C51 C21 -0.8(5) . . . . ?
C47 C21 C51 C19 1.1(5) . . . . ?
C27 C21 C51 C19 -175.1(3) . . . . ?
C42 C34 C52 C32 0.6(5) . . . . ?
C56 C34 C52 C32 178.5(3) . . . . ?
C25 C32 C52 C34 -1.9(5) . . . . ?
O10 C32 C52 C34 179.3(3) . . . . ?
C18 O3 C53 C41 177.8(3) . . . . ?
C48 C41 C53 O3 179.5(2) . . . . ?
C39 C35 C55 C57 174.6(3) . . . . ?
C19 C43 C56 C34 -86.6(4) . . . . ?
C38 C43 C56 C34 93.8(4) . . . . ?
C52 C34 C56 C43 97.5(4) . . . . ?
C42 C34 C56 C43 -84.6(4) . . . . ?
C35 C55 C57 C80 -178.1(3) . . . . ?
C29 O4 C58 C66 -174.7(3) . . . . ?
O5 C33 C59 C73 -178.3(3) . . . . ?
O2 C49 C60 C76 -178.5(3) . . . . ?
C47 O6 C62 C54 176.1(3) . . . . ?
C81 C54 C62 O6 -175.7(3) . . . . ?
C64 C46 C63 C82 177.7(3) . . . . ?
O8 C45 C64 C46 173.7(2) . . . . ?
C63 C46 C64 C45 175.6(3) . . . . ?
C42 O7 C65 C61 -174.8(3) . . . . ?
C85 C61 C65 O7 -174.4(3) . . . . ?
O4 C58 C66 C77 179.2(3) . . . . ?
C32 O10 C67 C79 -169.9(3) . . . . ?
C41 C48 C70 C69 -177.7(3) . . . . ?
C90 C69 C70 C48 178.5(3) . . . . ?
C33 C59 C73 C68 172.7(3) . . . . ?
C83 C68 C73 C59 -177.8(3) . . . . ?
C19 O9 C75 C72 -173.7(3) . . . . ?
C94 C72 C75 O9 177.9(3) . . . . ?
C49 C60 C76 C89 -72.4(4) . . . . ?
C58 C66 C77 C87 -175.3(3) . . . . ?
O10 C67 C79 C71 -178.3(3) . . . . ?
C99 C71 C79 C67 172.3(3) . . . . ?
C55 C57 C80 C91 -70.1(4) . . . . ?
C84 C74 C81 C54 -179.2(3) . . . . ?
C62 C54 C81 C74 176.6(3) . . . . ?
C46 C63 C82 C96 -178.6(3) . . . . ?
C73 C68 C83 C98 179.1(3) . . . . ?
C81 C74 C84 C103 -176.1(3) . . . . ?
C65 C61 C85 C88 -178.8(3) . . . . ?
C66 C77 C87 C95 -179.4(3) . . . . ?
C61 C85 C88 C115 -165.3(5) . . . . ?
C60 C76 C89 C108 -169.0(3) . . . . ?
C94 C86 C93 C104 -179.3(3) . . . . ?
C93 C86 C94 C72 179.7(3) . . . . ?
C75 C72 C94 C86 -178.0(3) . . . . ?
C77 C87 C95 C106 -69.9(5) . . . . ?
C79 C71 C99 C102 -175.7(3) . . . . ?
C71 C99 C102 C100 155.7(4) . . . . ?
C110 C101 C105 C311 177.9(6) . . . . ?
C76 C89 C108 C107 -176.9(4) . . . . ?
C105 C101 C110 C92 176.6(5) . . . . ?
O1 C23 C111 C28 -177.9(2) . . . . ?
C20 C23 C111 C28 1.5(5) . . . . ?
O1 C23 C111 C44 2.5(4) . . . . ?
C20 C23 C111 C44 -178.1(3) . . . . ?
C17 C28 C111 C23 0.2(5) . . . . ?
C17 C28 C111 C44 179.8(3) . . . . ?
C31 C44 C111 C23 -86.3(4) . . . . ?
C31 C44 C111 C28 94.2(4) . . . . ?
C85 C88 C115 C109 -38.3(9) . . . . ?
C101 C105 C311 C112 -177.2(5) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        H6-1
####################################################################### 
# 
# 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_495
_database_code_depnum_ccdc_archive 'CCDC 1880195'
loop_
_audit_author_name
_audit_author_address
'Jiecheng Ji '
;College of Chemistry, State Key Laboratory of Biotherapy, Sichuan University
China
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        H5-1
_chemical_formula_moiety         'C85.67 H117.04 O10, C6 H8 N2'
_chemical_formula_sum            'C91 H131.01 N2 O10'
_chemical_formula_weight         1412.98
_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'
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'

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

_cell_length_a                   12.1416(3)
_cell_length_b                   18.0125(6)
_cell_length_c                   21.0862(9)
_cell_angle_alpha                71.058(4)
_cell_angle_beta                 84.427(3)
_cell_angle_gamma                84.478(2)
_cell_volume                     4331.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10822
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6540
_cell_measurement_theta_min      3.6160
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29531
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         3.666
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  72.00   1.00    1.07    --   39.96 -99.00 150.00   71
  2  ω     30.00  81.00   1.00    1.07    --   39.96-125.00  60.00   51
  3  ω     45.00  81.00   1.00    1.07    --   39.96-125.00 -60.00   36
  4  ω     29.00 130.00   1.00    4.27    --  108.10 -77.00 -90.00  101
  5  ω     73.00 121.00   1.00    4.27    --  108.10-125.00 -60.00   48
  6  ω     78.00 133.00   1.00    4.27    --  108.10 -61.00  30.00   55
  7  ω     68.00 115.00   1.00    4.27    --  108.10-125.00  90.00   47
  8  ω     60.00 133.00   1.00    4.27    --  108.10 -61.00 120.00   73
  9  ω     89.00 150.00   1.00    4.27    --  108.10  45.00 120.00   61
 10  ω     98.00 126.00   1.00    4.27    --  108.10 125.00  60.00   28
 11  ω    153.00 178.00   1.00    4.27    --  108.10 125.00 -30.00   25
 12  ω     47.00 178.00   1.00    4.27    --  108.10  15.00-120.00  131
 13  ω     46.00 139.00   1.00    4.27    --  108.10 -30.00-120.00   93
 14  ω     37.00  63.00   1.00    4.27    --  108.10-125.00 -60.00   26
 15  ω     34.00  97.00   1.00    4.27    --  108.10 -45.00   0.00   63
 16  ω     45.00 109.00   1.00    4.27    --  108.10 -94.00 120.00   64
 17  ω    -46.00  -4.00   1.00    1.07    --  -39.96 125.00   0.00   42
 18  ω    -86.00  42.00   1.00    1.07    --  -39.96  19.00   0.00  128
 19  ω   -113.00 -14.00   1.00    1.07    --  -39.96 -37.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233921000
_diffrn_orient_matrix_UB_12      0.0390811000
_diffrn_orient_matrix_UB_13      0.0554264000
_diffrn_orient_matrix_UB_21      0.0063112000
_diffrn_orient_matrix_UB_22      -0.0816246000
_diffrn_orient_matrix_UB_23      0.0540313000
_diffrn_orient_matrix_UB_31      0.1254693000
_diffrn_orient_matrix_UB_32      0.0050468000
_diffrn_orient_matrix_UB_33      0.0020980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12567
_reflns_number_total             16963
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         16963
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1334
_refine_ls_restrained_S_all      1.678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3915
_refine_ls_wR_factor_ref         0.4254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C026, C02H, C02Q, C4, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3A, C3AA, C4AA, C5AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C026 \\sim C02H \\sim C02Q \\sim C4 \\sim C6: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
C01Y \\sim C02F: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C3A \\sim C3AA \\sim C4AA \\sim C5AA: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
4. Others
 Sof(H02U)=Sof(C1AB)=1-FVAR(1)
 Sof(H02T)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00T(H00C,H00D), C00V(H00E,H00F), C010(H01A,H01B), C013(H01C,
 H01D), C014(H01E,H01F), C017(H01G,H01H), C018(H01I,H01J), C01B(H01K,H01L),
 C01C(H01M,H01N), C01D(H01O,H01P), C01E(H01Q,H01R), C01H(H01T,H01U), C01I(H01V,
 H01W), C01J(H01X,H01Y), C01K(H01Z,H), C01L(H01,HA), C01M(H0AA,HB), C01N(H1AA,
 HC), C01O(H2AA,HD), C01P(H3AA,HE), C01R(H4AA,HF), C01S(H5AA,HG), C01T(H6AA,HH),
  C01U(H7AA,HI), C01V(H8AA,HJ), C01W(H9AA,HK), C01Y(H0BA,HL), C01Z(H1BA,HM),
 C020(H02A,H02B), C021(H02C,H02D), C022(H3BA,HN), C023(H4BA,HO), C024(H02E,
 H02F), C025(H02G,H02H), C027(H02I,H02J), C02A(H5BA,HP), C02D(H6BA,HQ),
 C02H(H02Y,HR), C02Q(H2BA,HW), C2(H2A,H2B), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00O(H00O), C00P(H00P), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C016(H016), C01G(H01S), C026(H026), C02F(H02T),
 C02F(H02U), C1(H1), C4AA(H4AB), C3A(H3A)
5.c Idealised Me refined as rotating group:
 C028(H02K,H02L,H02M), C02C(H02N,H02O,H02P), C02E(H02Q,H02R,H02S), C02G(H02V,
 H02W,H02X), C02J(H02Z,HS,HT), C02M(H02,HU,HV), C0AA(H0AB,H0AC,H0AD), C6(H6A,
 H6B,H6C), C1AA(H1AB,H1AC,H1AD)
5.d :
 C5AA(H5AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.4388(2) 0.50325(17) 0.60439(13) 0.0309(6) Uani 1 1 d . . . . .
O002 O 1.0630(2) 0.41069(16) 0.68693(14) 0.0329(6) Uani 1 1 d . . . . .
O003 O 0.3316(2) 0.45713(16) 0.85286(13) 0.0319(6) Uani 1 1 d . . . . .
O004 O 0.6266(2) 0.57525(16) 0.92270(13) 0.0323(6) Uani 1 1 d . . . . .
O005 O 0.8063(2) 0.63144(17) 0.50216(14) 0.0351(6) Uani 1 1 d . . . . .
O006 O 0.8053(2) 0.31346(16) 0.55950(14) 0.0349(6) Uani 1 1 d . . . . .
O007 O 0.8932(2) 0.66573(16) 0.72385(14) 0.0360(6) Uani 1 1 d . . . . .
O008 O 0.5353(3) 0.21823(18) 0.76220(16) 0.0454(8) Uani 1 1 d . . . . .
O009 O 0.6420(3) 0.25061(18) 0.98983(16) 0.0419(7) Uani 1 1 d . . . . .
O00A O 0.9946(3) 0.3910(2) 0.92773(17) 0.0541(9) Uani 1 1 d . . . . .
C00B C 0.7136(3) 0.4393(2) 0.53965(17) 0.0274(7) Uani 1 1 d . . . . .
C00C C 0.7118(3) 0.3593(2) 0.57074(18) 0.0275(7) Uani 1 1 d . . . . .
C00D C 0.5294(3) 0.4574(2) 0.59080(17) 0.0277(7) Uani 1 1 d . . . . .
C00E C 0.8819(3) 0.5012(2) 0.54691(17) 0.0254(7) Uani 1 1 d . . . . .
C00F C 0.8716(3) 0.5780(2) 0.54866(17) 0.0269(7) Uani 1 1 d . . . . .
C00G C 0.4325(3) 0.3407(2) 0.73913(19) 0.0295(7) Uani 1 1 d . . . . .
C00H C 0.6404(3) 0.3310(2) 0.97463(18) 0.0308(7) Uani 1 1 d . . . . .
C00I C 0.5356(3) 0.4553(2) 0.93604(17) 0.0274(7) Uani 1 1 d . . . . .
H00I H 0.469468 0.484013 0.922222 0.033 Uiso 1 1 calc R . . . .
C00J C 0.3820(3) 0.4022(2) 0.76081(18) 0.0290(7) Uani 1 1 d . . . . .
H00J H 0.347250 0.445410 0.730163 0.035 Uiso 1 1 calc R . . . .
C00K C 0.9914(3) 0.5415(2) 0.64121(17) 0.0260(7) Uani 1 1 d . . . . .
C00L C 0.3829(3) 0.4001(2) 0.82745(18) 0.0263(7) Uani 1 1 d . . . . .
C00M C 0.9995(3) 0.4644(2) 0.63979(18) 0.0262(7) Uani 1 1 d . . . . .
C00N C 0.5265(3) 0.3761(2) 0.62202(18) 0.0302(8) Uani 1 1 d . . . . .
C00O C 0.9272(3) 0.5980(2) 0.59492(18) 0.0281(7) Uani 1 1 d . . . . .
H00O H 0.921473 0.649829 0.594967 0.034 Uiso 1 1 calc R . . . .
C00P C 0.6220(3) 0.4883(2) 0.54922(18) 0.0276(7) Uani 1 1 d . . . . .
H00P H 0.622409 0.542306 0.527702 0.033 Uiso 1 1 calc R . . . .
C00Q C 0.4439(3) 0.5870(2) 0.57663(18) 0.0308(7) Uani 1 1 d . . . . .
H00A H 0.451490 0.602522 0.527939 0.037 Uiso 1 1 calc R . . . .
H00B H 0.507481 0.603352 0.591910 0.037 Uiso 1 1 calc R . . . .
C00R C 0.9965(3) 0.5444(2) 0.76110(18) 0.0288(7) Uani 1 1 d . . . . .
C00S C 0.7273(3) 0.4523(2) 0.96139(17) 0.0310(8) Uani 1 1 d . . . . .
C00T C 0.8174(3) 0.4766(2) 0.49986(18) 0.0275(7) Uani 1 1 d . . . . .
H00C H 0.862520 0.439114 0.482521 0.033 Uiso 1 1 calc R . . . .
H00D H 0.796742 0.522113 0.462219 0.033 Uiso 1 1 calc R . . . .
C00U C 0.6276(3) 0.4948(2) 0.93933(17) 0.0292(7) Uani 1 1 d . . . . .
C00V C 1.0545(3) 0.5632(2) 0.69082(18) 0.0296(7) Uani 1 1 d . . . . .
H00E H 1.065202 0.619109 0.673570 0.036 Uiso 1 1 calc R . . . .
H00F H 1.127172 0.535300 0.693894 0.036 Uiso 1 1 calc R . . . .
C00W C 0.4353(3) 0.3357(2) 0.87427(18) 0.0278(7) Uani 1 1 d . . . . .
C00X C 0.9470(3) 0.4450(2) 0.59246(18) 0.0266(7) Uani 1 1 d . . . . .
H00X H 0.955383 0.393617 0.591118 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.7326(3) 0.3706(3) 0.97901(19) 0.0342(8) Uani 1 1 d . . . . .
H00Y H 0.798022 0.341686 0.993942 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.6177(3) 0.3274(2) 0.61162(18) 0.0295(7) Uani 1 1 d . . . . .
H00Z H 0.616666 0.273232 0.631816 0.035 Uiso 1 1 calc R . . . .
C010 C 0.2986(3) 0.5310(2) 0.80638(18) 0.0294(7) Uani 1 1 d . . . . .
H01A H 0.250513 0.523689 0.775054 0.035 Uiso 1 1 calc R . . . .
H01B H 0.363184 0.556590 0.781059 0.035 Uiso 1 1 calc R . . . .
C011 C 0.4859(3) 0.2744(2) 0.85282(19) 0.0307(7) Uani 1 1 d . . . . .
H011 H 0.520321 0.231118 0.883590 0.037 Uiso 1 1 calc R . . . .
C012 C 0.5417(3) 0.3740(2) 0.95309(17) 0.0280(7) Uani 1 1 d . . . . .
C013 C 0.4412(3) 0.3337(2) 0.94622(17) 0.0289(7) Uani 1 1 d . . . . .
H01C H 0.445690 0.279437 0.975367 0.035 Uiso 1 1 calc R . . . .
H01D H 0.374218 0.359864 0.960224 0.035 Uiso 1 1 calc R . . . .
C014 C 0.3386(3) 0.6254(2) 0.59932(19) 0.0339(8) Uani 1 1 d . . . . .
H01E H 0.330789 0.608281 0.648052 0.041 Uiso 1 1 calc R . . . .
H01F H 0.275658 0.608844 0.583589 0.041 Uiso 1 1 calc R . . . .
C015 C 0.9172(3) 0.5985(2) 0.77633(18) 0.0311(8) Uani 1 1 d . . . . .
C016 C 0.8667(3) 0.5831(2) 0.84098(19) 0.0323(8) Uani 1 1 d . . . . .
H016 H 0.814656 0.620096 0.850612 0.039 Uiso 1 1 calc R . . . .
C017 C 0.2376(3) 0.5810(2) 0.84580(19) 0.0321(8) Uani 1 1 d . . . . .
H01G H 0.286313 0.587288 0.877263 0.038 Uiso 1 1 calc R . . . .
H01H H 0.174064 0.554278 0.871488 0.038 Uiso 1 1 calc R . . . .
C018 C 0.5335(3) 0.6197(2) 0.88896(19) 0.0317(8) Uani 1 1 d . . . . .
H01I H 0.466583 0.608986 0.918614 0.038 Uiso 1 1 calc R . . . .
H01J H 0.524066 0.604922 0.849579 0.038 Uiso 1 1 calc R . . . .
C019 C 0.4860(3) 0.2768(2) 0.7864(2) 0.0343(8) Uani 1 1 d . . . . .
C01A C 0.8930(3) 0.5130(3) 0.89165(19) 0.0351(8) Uani 1 1 d . . . . .
C01B C 0.7641(3) 0.7021(2) 0.5148(2) 0.0348(8) Uani 1 1 d . . . . .
H01K H 0.823795 0.736185 0.509711 0.042 Uiso 1 1 calc R . . . .
H01L H 0.730551 0.690271 0.560297 0.042 Uiso 1 1 calc R . . . .
C01C C 0.5530(3) 0.7059(2) 0.8684(2) 0.0358(8) Uani 1 1 d . . . . .
H01M H 0.624647 0.714899 0.843480 0.043 Uiso 1 1 calc R . . . .
H01N H 0.554599 0.721319 0.908278 0.043 Uiso 1 1 calc R . . . .
C01D C 1.0810(3) 0.3329(2) 0.6844(2) 0.0347(8) Uani 1 1 d . . . . .
H01O H 1.123560 0.332678 0.643108 0.042 Uiso 1 1 calc R . . . .
H01P H 1.010633 0.310998 0.685740 0.042 Uiso 1 1 calc R . . . .
C01E C 0.4269(3) 0.3422(2) 0.66744(19) 0.0330(8) Uani 1 1 d . . . . .
H01Q H 0.360343 0.373188 0.649628 0.040 Uiso 1 1 calc R . . . .
H01R H 0.421127 0.288982 0.667135 0.040 Uiso 1 1 calc R . . . .
C01F C 0.9723(3) 0.4594(3) 0.8765(2) 0.0352(8) Uani 1 1 d . . . . .
C01G C 1.0240(3) 0.4755(2) 0.81143(19) 0.0336(8) Uani 1 1 d . . . . .
H01S H 1.077567 0.439307 0.802012 0.040 Uiso 1 1 calc R . . . .
C01H C 1.1440(3) 0.2845(3) 0.7445(2) 0.0385(9) Uani 1 1 d . . . . .
H01T H 1.208692 0.311308 0.746080 0.046 Uiso 1 1 calc R . . . .
H01U H 1.097087 0.280412 0.785236 0.046 Uiso 1 1 calc R . . . .
C01I C 0.8203(3) 0.2357(2) 0.6038(2) 0.0364(8) Uani 1 1 d . . . . .
H01V H 0.766795 0.202961 0.596792 0.044 Uiso 1 1 calc R . . . .
H01W H 0.809893 0.235414 0.650075 0.044 Uiso 1 1 calc R . . . .
C01J C 0.9368(3) 0.2044(3) 0.5895(2) 0.0397(9) Uani 1 1 d . . . . .
H01X H 0.989354 0.238827 0.594920 0.048 Uiso 1 1 calc R . . . .
H01Y H 0.945823 0.204308 0.543356 0.048 Uiso 1 1 calc R . . . .
C01K C 0.1985(3) 0.6616(2) 0.8001(2) 0.0349(8) Uani 1 1 d . . . . .
H01Z H 0.156770 0.654881 0.765607 0.042 Uiso 1 1 calc R . . . .
H H 0.262762 0.690030 0.777970 0.042 Uiso 1 1 calc R . . . .
C01L C 0.8308(3) 0.4942(3) 0.96061(19) 0.0376(9) Uani 1 1 d . . . . .
H01 H 0.809898 0.542545 0.971035 0.045 Uiso 1 1 calc R . . . .
HA H 0.878531 0.461004 0.994515 0.045 Uiso 1 1 calc R . . . .
C01M C 0.6789(3) 0.7422(3) 0.4651(2) 0.0394(9) Uani 1 1 d . . . . .
H0AA H 0.619820 0.707483 0.470937 0.047 Uiso 1 1 calc R . . . .
HB H 0.713095 0.751838 0.419917 0.047 Uiso 1 1 calc R . . . .
C01N C 0.3386(4) 0.7144(3) 0.5728(2) 0.0405(9) Uani 1 1 d . . . . .
H1AA H 0.400204 0.730735 0.589975 0.049 Uiso 1 1 calc R . . . .
HC H 0.349894 0.731029 0.524198 0.049 Uiso 1 1 calc R . . . .
C01O C 0.8103(4) 0.7214(2) 0.7369(2) 0.0384(9) Uani 1 1 d . . . . .
H2AA H 0.835094 0.744045 0.768501 0.046 Uiso 1 1 calc R . . . .
HD H 0.742442 0.695938 0.756061 0.046 Uiso 1 1 calc R . . . .
C01P C 0.7901(4) 0.7849(3) 0.6709(2) 0.0428(9) Uani 1 1 d . . . . .
H3AA H 0.732367 0.822553 0.678990 0.051 Uiso 1 1 calc R . . . .
HE H 0.762591 0.761100 0.640855 0.051 Uiso 1 1 calc R . . . .
N01Q N 0.5783(5) 0.6322(4) 0.7124(3) 0.0756(15) Uani 1 1 d . . . . .
C01R C 0.4636(3) 0.7564(3) 0.8253(2) 0.0414(9) Uani 1 1 d . . . . .
H4AA H 0.393232 0.751123 0.851834 0.050 Uiso 1 1 calc R . . . .
HF H 0.456874 0.737048 0.787986 0.050 Uiso 1 1 calc R . . . .
C01S C 1.1807(4) 0.2031(3) 0.7424(2) 0.0440(10) Uani 1 1 d . . . . .
H5AA H 1.227444 0.207604 0.701526 0.053 Uiso 1 1 calc R . . . .
HG H 1.115712 0.176862 0.740238 0.053 Uiso 1 1 calc R . . . .
C01T C 0.9618(4) 0.1211(3) 0.6365(3) 0.0456(10) Uani 1 1 d . . . . .
H6AA H 0.947869 0.120821 0.682688 0.055 Uiso 1 1 calc R . . . .
HH H 0.911637 0.086349 0.629193 0.055 Uiso 1 1 calc R . . . .
C01U C 0.6297(4) 0.8197(3) 0.4731(3) 0.0489(11) Uani 1 1 d . . . . .
H7AA H 0.594628 0.809933 0.518127 0.059 Uiso 1 1 calc R . . . .
HI H 0.688908 0.854119 0.467922 0.059 Uiso 1 1 calc R . . . .
C01V C 0.1261(4) 0.7108(3) 0.8371(3) 0.0468(10) Uani 1 1 d . . . . .
H8AA H 0.061512 0.682605 0.859105 0.056 Uiso 1 1 calc R . . . .
HJ H 0.167590 0.717623 0.871625 0.056 Uiso 1 1 calc R . . . .
C01W C 0.2321(4) 0.7552(3) 0.5923(3) 0.0502(11) Uani 1 1 d . . . . .
H9AA H 0.219751 0.737778 0.640899 0.060 Uiso 1 1 calc R . . . .
HK H 0.170537 0.740009 0.574201 0.060 Uiso 1 1 calc R . . . .
C01X C 0.6246(5) 0.5753(5) 0.7118(3) 0.0602(14) Uani 1 1 d . . . . .
C01Y C 0.8909(6) 0.8287(4) 0.6361(3) 0.0705(13) Uani 1 1 d . U . . .
H0BA H 0.916167 0.854776 0.665110 0.085 Uiso 1 1 calc R . . . .
HL H 0.949919 0.790811 0.629926 0.085 Uiso 1 1 calc R . . . .
C01Z C 1.0810(4) 0.0890(3) 0.6266(3) 0.0521(11) Uani 1 1 d . . . . .
H1BA H 1.131371 0.123196 0.634588 0.062 Uiso 1 1 calc R . . . .
HM H 1.095406 0.089630 0.580390 0.062 Uiso 1 1 calc R . . . .
C020 C 0.7400(5) 0.2044(3) 1.0145(3) 0.0550(12) Uani 1 1 d . . . . .
H02A H 0.762634 0.217346 1.052338 0.066 Uiso 1 1 calc R . . . .
H02B H 0.800016 0.213782 0.979621 0.066 Uiso 1 1 calc R . . . .
C021 C 0.4868(5) 0.8429(3) 0.7977(3) 0.0601(14) Uani 1 1 d . . . . .
H02C H 0.557578 0.848169 0.771594 0.072 Uiso 1 1 calc R . . . .
H02D H 0.492305 0.862519 0.834935 0.072 Uiso 1 1 calc R . . . .
C022 C 0.7691(5) 0.3689(4) 0.7649(3) 0.0651(16) Uani 1 1 d . . . . .
H3BA H 0.834979 0.381969 0.734682 0.078 Uiso 1 1 calc R . . . .
HN H 0.719674 0.345911 0.744149 0.078 Uiso 1 1 calc R . . . .
C023 C 0.7127(4) 0.4429(4) 0.7744(3) 0.0581(14) Uani 1 1 d . . . . .
H4BA H 0.645351 0.430507 0.803319 0.070 Uiso 1 1 calc R . . . .
HO H 0.761143 0.465599 0.796061 0.070 Uiso 1 1 calc R . . . .
C024 C 1.2432(5) 0.1524(3) 0.8014(4) 0.0712(18) Uani 1 1 d . . . . .
H02E H 1.302391 0.181797 0.807034 0.085 Uiso 1 1 calc R . . . .
H02F H 1.193171 0.142582 0.841530 0.085 Uiso 1 1 calc R . . . .
C025 C 0.5890(5) 0.1525(3) 0.8093(3) 0.0623(16) Uani 1 1 d . . . . .
H02G H 0.534782 0.123258 0.842651 0.075 Uiso 1 1 calc R . . . .
H02H H 0.641538 0.170177 0.832250 0.075 Uiso 1 1 calc R . . . .
C026 C 1.0915(6) 0.3461(5) 0.9239(4) 0.0931(18) Uani 1 1 d . U . . .
H026 H 1.138348 0.351464 0.885285 0.112 Uiso 1 1 calc R . . . .
C027 C 0.5448(6) 0.8608(4) 0.4224(4) 0.0751(18) Uani 1 1 d . . . . .
H02I H 0.483704 0.827465 0.429043 0.090 Uiso 1 1 calc R . . . .
H02J H 0.578791 0.868348 0.377412 0.090 Uiso 1 1 calc R . . . .
C028 C 0.0881(5) 0.7908(4) 0.7910(4) 0.0722(17) Uani 1 1 d . . . . .
H02K H 0.065971 0.785595 0.750229 0.108 Uiso 1 1 calc GR . . . .
H02L H 0.147883 0.824969 0.780625 0.108 Uiso 1 1 calc GR . . . .
H02M H 0.026387 0.812558 0.812834 0.108 Uiso 1 1 calc GR . . . .
N029 N 0.8925(6) 0.1790(5) 0.8138(5) 0.109(3) Uani 1 1 d . . . . .
C02A C 0.6850(6) 0.5010(5) 0.7085(3) 0.0733(18) Uani 1 1 d . . . . .
H5BA H 0.753403 0.513736 0.680675 0.088 Uiso 1 1 calc R . . . .
HP H 0.640406 0.476258 0.686323 0.088 Uiso 1 1 calc R . . . .
C02B C 0.8542(5) 0.2374(5) 0.8213(4) 0.079(2) Uani 1 1 d . . . . .
C02C C 0.2343(6) 0.8443(4) 0.5668(4) 0.0768(19) Uani 1 1 d . . . . .
H02N H 0.251029 0.861618 0.519030 0.115 Uiso 1 1 calc GR . . . .
H02O H 0.290107 0.860033 0.588193 0.115 Uiso 1 1 calc GR . . . .
H02P H 0.163177 0.867630 0.577071 0.115 Uiso 1 1 calc GR . . . .
C02D C 0.8018(6) 0.3090(5) 0.8303(4) 0.0766(19) Uani 1 1 d . . . . .
H6BA H 0.852446 0.331628 0.850715 0.092 Uiso 1 1 calc R . . . .
HQ H 0.736225 0.296652 0.860906 0.092 Uiso 1 1 calc R . . . .
C02E C 1.1040(6) 0.0050(4) 0.6737(4) 0.0749(18) Uani 1 1 d . . . . .
H02Q H 1.180117 -0.012130 0.666472 0.112 Uiso 1 1 calc GR . . . .
H02R H 1.056654 -0.029551 0.664567 0.112 Uiso 1 1 calc GR . . . .
H02S H 1.089466 0.004000 0.719525 0.112 Uiso 1 1 calc GR . . . .
C02F C 0.8713(6) 0.8884(4) 0.5695(3) 0.0732(13) Uani 1 1 d . U . . .
H02T H 0.809418 0.885225 0.547951 0.088 Uiso 0.348(15) 1 calc R . P A 1
H02U H 0.913789 0.883867 0.531638 0.088 Uiso 0.652(15) 1 calc R . P A 2
C02G C 0.3969(7) 0.8929(4) 0.7535(5) 0.092(3) Uani 1 1 d . . . . .
H02V H 0.393854 0.875575 0.715236 0.138 Uiso 1 1 calc GR . . . .
H02W H 0.413906 0.947062 0.738653 0.138 Uiso 1 1 calc GR . . . .
H02X H 0.326435 0.887357 0.778940 0.138 Uiso 1 1 calc GR . . . .
C02H C 1.1106(7) 0.2859(5) 0.9927(5) 0.1006(17) Uani 1 1 d . U . . .
H02Y H 1.140182 0.311251 1.020932 0.121 Uiso 1 1 calc R . . . .
HR H 1.040516 0.265521 1.014117 0.121 Uiso 1 1 calc R . . . .
C02J C 1.2916(7) 0.0766(4) 0.7964(5) 0.105(3) Uani 1 1 d . . . . .
H02Z H 1.339239 0.085152 0.755923 0.157 Uiso 1 1 calc GR . . . .
HS H 1.233412 0.044545 0.795444 0.157 Uiso 1 1 calc GR . . . .
HT H 1.333997 0.050325 0.834538 0.157 Uiso 1 1 calc GR . . . .
C02K C 0.7109(9) 0.1188(4) 1.0363(6) 0.118(4) Uani 1 1 d . . . . .
C02M C 0.4998(8) 0.9406(5) 0.4288(6) 0.118(4) Uani 1 1 d . . . . .
H02 H 0.436653 0.959724 0.402486 0.178 Uiso 1 1 calc GR . . . .
HU H 0.556378 0.977397 0.412822 0.178 Uiso 1 1 calc GR . . . .
HV H 0.478104 0.934884 0.475069 0.178 Uiso 1 1 calc GR . . . .
C02Q C 1.1899(8) 0.2195(6) 0.9860(5) 0.1098(18) Uani 1 1 d . U . . .
H2BA H 1.152972 0.187324 0.966719 0.132 Uiso 1 1 calc R . . . .
HW H 1.252067 0.240996 0.955053 0.132 Uiso 1 1 calc R . . . .
C1 C 0.9037(10) 0.0769(7) 1.0936(6) 0.117(3) Uani 1 1 d . . . . .
H1 H 0.887051 0.119389 1.109683 0.141 Uiso 1 1 calc R . . . .
C2 C 0.8471(11) 0.0742(7) 1.0377(8) 0.145(5) Uani 1 1 d . . . . .
H2A H 0.844083 0.019806 1.040027 0.173 Uiso 1 1 calc R . . . .
H2B H 0.888889 0.100815 0.996238 0.173 Uiso 1 1 calc R . . . .
C0AA C 0.9840(10) 0.0174(8) 1.1252(7) 0.144(5) Uani 1 1 d . . . . .
H0AB H 0.964873 -0.032394 1.123554 0.216 Uiso 1 1 calc GR . . . .
H0AC H 0.985881 0.015122 1.171211 0.216 Uiso 1 1 calc GR . . . .
H0AD H 1.055555 0.029127 1.102253 0.216 Uiso 1 1 calc GR . . . .
C4 C 1.2326(9) 0.1691(6) 1.0507(6) 0.1176(19) Uani 1 1 d . U . . .
H4A H 1.171574 0.146582 1.082147 0.141 Uiso 1 1 calc R . . . .
H4B H 1.271727 0.200020 1.070100 0.141 Uiso 1 1 calc R . . . .
C6 C 1.3147(10) 0.1008(7) 1.0364(6) 0.132(3) Uani 1 1 d . U . . .
H6A H 1.330823 0.112584 0.988790 0.197 Uiso 1 1 calc GR . . . .
H6B H 1.280358 0.051676 1.054036 0.197 Uiso 1 1 calc GR . . . .
H6C H 1.382337 0.096952 1.057679 0.197 Uiso 1 1 calc GR . . . .
C1AA C 0.9418(12) 0.9496(8) 0.5376(7) 0.051(4) Uani 0.348(15) 1 d . . P A 1
H1AB H 0.951780 0.977820 0.567897 0.076 Uiso 0.348(15) 1 calc GR . P A 1
H1AC H 0.909169 0.984827 0.498209 0.076 Uiso 0.348(15) 1 calc GR . P A 1
H1AD H 1.012378 0.927688 0.524800 0.076 Uiso 0.348(15) 1 calc GR . P A 1
C1AB C 0.7948(10) 0.9481(6) 0.5625(6) 0.079(3) Uani 0.652(15) 1 d . . P A 2
C2AA C 0.6485(9) 0.1010(4) 0.7710(5) 0.122(4) Uani 1 1 d . . . . .
C4AA C 0.7530(9) -0.0356(6) 0.7584(6) 0.1100(18) Uani 1 1 d . U . . .
H4AB H 0.796092 0.001560 0.763824 0.132 Uiso 1 1 calc R . . . .
C3AA C 0.6866(9) 0.0082(6) 0.7128(6) 0.1089(18) Uani 1 1 d . U . . .
C3A C 0.6126(14) 0.0550(9) 0.7527(8) 0.1082(19) Uani 0.67(2) 1 d . U . B 2
H3A H 0.537692 0.045992 0.762209 0.130 Uiso 1 1 calc R . . B 2
C5AA C 0.7925(9) -0.0983(7) 0.7988(6) 0.1146(19) Uani 1 1 d . U . . .
H5AB H 0.821740 -0.144579 0.828710 0.138 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
O001 C00D 1.376(4) . ?
O001 C00Q 1.435(5) . ?
O002 C00M 1.378(4) . ?
O002 C01D 1.414(5) . ?
O003 C00L 1.379(4) . ?
O003 C010 1.421(5) . ?
O004 C00U 1.374(5) . ?
O004 C018 1.427(5) . ?
O005 C00F 1.381(4) . ?
O005 C01B 1.422(5) . ?
O006 C00C 1.386(4) . ?
O006 C01I 1.415(5) . ?
O007 C015 1.378(5) . ?
O007 C01O 1.423(5) . ?
O008 C019 1.379(5) . ?
O008 C025 1.424(7) . ?
O009 C00H 1.376(5) . ?
O009 C020 1.424(6) . ?
O00A C01F 1.374(5) . ?
O00A C026 1.373(8) . ?
C00B C00C 1.377(5) . ?
C00B C00P 1.393(5) . ?
C00B C00T 1.529(4) . ?
C00C C00Z 1.411(5) . ?
C00D C00N 1.399(6) . ?
C00D C00P 1.398(5) . ?
C00E C00F 1.390(5) . ?
C00E C00T 1.515(5) . ?
C00E C00X 1.391(5) . ?
C00F C00O 1.393(5) . ?
C00G C00J 1.398(5) . ?
C00G C019 1.406(6) . ?
C00G C01E 1.511(5) . ?
C00H C00Y 1.410(6) . ?
C00H C012 1.393(5) . ?
C00I H00I 0.9300 . ?
C00I C00U 1.400(5) . ?
C00I C012 1.386(5) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.394(5) . ?
C00K C00M 1.392(5) . ?
C00K C00O 1.395(5) . ?
C00K C00V 1.521(5) . ?
C00L C00W 1.400(5) . ?
C00M C00X 1.385(5) . ?
C00N C00Z 1.390(5) . ?
C00N C01E 1.514(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00A 0.9700 . ?
C00Q H00B 0.9700 . ?
C00Q C014 1.505(5) . ?
C00R C00V 1.524(5) . ?
C00R C015 1.394(5) . ?
C00R C01G 1.383(6) . ?
C00S C00U 1.403(5) . ?
C00S C00Y 1.392(6) . ?
C00S C01L 1.523(5) . ?
C00T H00C 0.9700 . ?
C00T H00D 0.9700 . ?
C00V H00E 0.9700 . ?
C00V H00F 0.9700 . ?
C00W C011 1.393(5) . ?
C00W C013 1.514(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C017 1.512(5) . ?
C011 H011 0.9300 . ?
C011 C019 1.387(5) . ?
C012 C013 1.522(5) . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C014 H01E 0.9700 . ?
C014 H01F 0.9700 . ?
C014 C01N 1.517(6) . ?
C015 C016 1.392(5) . ?
C016 H016 0.9300 . ?
C016 C01A 1.398(6) . ?
C017 H01G 0.9700 . ?
C017 H01H 0.9700 . ?
C017 C01K 1.520(5) . ?
C018 H01I 0.9700 . ?
C018 H01J 0.9700 . ?
C018 C01C 1.507(5) . ?
C01A C01F 1.386(6) . ?
C01A C01L 1.521(5) . ?
C01B H01K 0.9700 . ?
C01B H01L 0.9700 . ?
C01B C01M 1.505(5) . ?
C01C H01M 0.9700 . ?
C01C H01N 0.9700 . ?
C01C C01R 1.515(6) . ?
C01D H01O 0.9700 . ?
C01D H01P 0.9700 . ?
C01D C01H 1.514(6) . ?
C01E H01Q 0.9700 . ?
C01E H01R 0.9700 . ?
C01F C01G 1.404(5) . ?
C01G H01S 0.9300 . ?
C01H H01T 0.9700 . ?
C01H H01U 0.9700 . ?
C01H C01S 1.503(6) . ?
C01I H01V 0.9700 . ?
C01I H01W 0.9700 . ?
C01I C01J 1.510(5) . ?
C01J H01X 0.9700 . ?
C01J H01Y 0.9700 . ?
C01J C01T 1.527(7) . ?
C01K H01Z 0.9700 . ?
C01K H 0.9700 . ?
C01K C01V 1.527(6) . ?
C01L H01 0.9700 . ?
C01L HA 0.9700 . ?
C01M H0AA 0.9700 . ?
C01M HB 0.9700 . ?
C01M C01U 1.518(6) . ?
C01N H1AA 0.9700 . ?
C01N HC 0.9700 . ?
C01N C01W 1.513(6) . ?
C01O H2AA 0.9700 . ?
C01O HD 0.9700 . ?
C01O C01P 1.511(6) . ?
C01P H3AA 0.9700 . ?
C01P HE 0.9700 . ?
C01P C01Y 1.516(7) . ?
N01Q C01X 1.124(9) . ?
C01R H4AA 0.9700 . ?
C01R HF 0.9700 . ?
C01R C021 1.520(6) . ?
C01S H5AA 0.9700 . ?
C01S HG 0.9700 . ?
C01S C024 1.506(7) . ?
C01T H6AA 0.9700 . ?
C01T HH 0.9700 . ?
C01T C01Z 1.526(6) . ?
C01U H7AA 0.9700 . ?
C01U HI 0.9700 . ?
C01U C027 1.518(8) . ?
C01V H8AA 0.9700 . ?
C01V HJ 0.9700 . ?
C01V C028 1.510(7) . ?
C01W H9AA 0.9700 . ?
C01W HK 0.9700 . ?
C01W C02C 1.521(7) . ?
C01X C02A 1.482(11) . ?
C01Y H0BA 0.9700 . ?
C01Y HL 0.9700 . ?
C01Y C02F 1.490(9) . ?
C01Z H1BA 0.9700 . ?
C01Z HM 0.9700 . ?
C01Z C02E 1.534(8) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C02K 1.526(10) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C02G 1.527(9) . ?
C022 H3BA 0.9700 . ?
C022 HN 0.9700 . ?
C022 C023 1.502(9) . ?
C022 C02D 1.510(10) . ?
C023 H4BA 0.9700 . ?
C023 HO 0.9700 . ?
C023 C02A 1.489(9) . ?
C024 H02E 0.9700 . ?
C024 H02F 0.9700 . ?
C024 C02J 1.467(10) . ?
C025 H02G 0.9700 . ?
C025 H02H 0.9700 . ?
C025 C2AA 1.511(7) . ?
C026 H026 0.9300 . ?
C026 C02H 1.526(11) . ?
C027 H02I 0.9700 . ?
C027 H02J 0.9700 . ?
C027 C02M 1.532(11) . ?
C028 H02K 0.9600 . ?
C028 H02L 0.9600 . ?
C028 H02M 0.9600 . ?
N029 C02B 1.160(11) . ?
C02A H5BA 0.9700 . ?
C02A HP 0.9700 . ?
C02B C02D 1.444(11) . ?
C02C H02N 0.9600 . ?
C02C H02O 0.9600 . ?
C02C H02P 0.9600 . ?
C02D H6BA 0.9700 . ?
C02D HQ 0.9700 . ?
C02E H02Q 0.9600 . ?
C02E H02R 0.9600 . ?
C02E H02S 0.9600 . ?
C02F H02T 0.9300 . ?
C02F H02U 0.9300 . ?
C02F C1AA 1.410(13) . ?
C02F C1AB 1.331(13) . ?
C02G H02V 0.9600 . ?
C02G H02W 0.9600 . ?
C02G H02X 0.9600 . ?
C02H H02Y 0.9700 . ?
C02H HR 0.9700 . ?
C02H C02Q 1.496(12) . ?
C02J H02Z 0.9600 . ?
C02J HS 0.9600 . ?
C02J HT 0.9600 . ?
C02K C2 1.765(15) . ?
C02M H02 0.9600 . ?
C02M HU 0.9600 . ?
C02M HV 0.9600 . ?
C02Q H2BA 0.9700 . ?
C02Q HW 0.9700 . ?
C02Q C4 1.483(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.438(15) . ?
C1 C0AA 1.415(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA H0AD 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.595(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C2AA C3A 1.154(18) . ?
C4AA H4AB 0.9300 . ?
C4AA C3AA 1.317(14) . ?
C4AA C5AA 1.257(15) . ?
C3AA C3A 1.548(18) . ?
C3A H3A 0.9300 . ?
C5AA H5AB 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O001 C00Q 117.3(3) . . ?
C00M O002 C01D 118.5(3) . . ?
C00L O003 C010 117.9(3) . . ?
C00U O004 C018 116.6(3) . . ?
C00F O005 C01B 118.3(3) . . ?
C00C O006 C01I 118.3(3) . . ?
C015 O007 C01O 117.5(3) . . ?
C019 O008 C025 116.6(4) . . ?
C00H O009 C020 118.5(4) . . ?
C026 O00A C01F 119.8(4) . . ?
C00C C00B C00P 119.4(3) . . ?
C00C C00B C00T 121.7(3) . . ?
C00P C00B C00T 118.7(3) . . ?
O006 C00C C00Z 122.9(3) . . ?
C00B C00C O006 116.8(3) . . ?
C00B C00C C00Z 120.2(3) . . ?
O001 C00D C00N 116.6(3) . . ?
O001 C00D C00P 123.2(3) . . ?
C00P C00D C00N 120.2(3) . . ?
C00F C00E C00T 121.2(3) . . ?
C00F C00E C00X 119.0(3) . . ?
C00X C00E C00T 119.6(3) . . ?
O005 C00F C00E 116.5(3) . . ?
O005 C00F C00O 123.5(3) . . ?
C00E C00F C00O 120.0(3) . . ?
C00J C00G C019 118.0(3) . . ?
C00J C00G C01E 120.8(4) . . ?
C019 C00G C01E 121.2(3) . . ?
O009 C00H C00Y 123.5(4) . . ?
O009 C00H C012 116.9(3) . . ?
C012 C00H C00Y 119.6(4) . . ?
C00U C00I H00I 119.5 . . ?
C012 C00I H00I 119.5 . . ?
C012 C00I C00U 120.9(3) . . ?
C00G C00J H00J 119.3 . . ?
C00L C00J C00G 121.3(4) . . ?
C00L C00J H00J 119.3 . . ?
C00M C00K C00O 118.4(3) . . ?
C00M C00K C00V 120.2(3) . . ?
C00O C00K C00V 121.3(3) . . ?
O003 C00L C00J 124.5(3) . . ?
O003 C00L C00W 115.3(3) . . ?
C00J C00L C00W 120.2(3) . . ?
O002 C00M C00K 116.1(3) . . ?
O002 C00M C00X 123.3(3) . . ?
C00X C00M C00K 120.5(3) . . ?
C00D C00N C01E 120.4(3) . . ?
C00Z C00N C00D 118.8(3) . . ?
C00Z C00N C01E 120.8(4) . . ?
C00F C00O C00K 121.1(3) . . ?
C00F C00O H00O 119.5 . . ?
C00K C00O H00O 119.5 . . ?
C00B C00P C00D 120.8(3) . . ?
C00B C00P H00P 119.6 . . ?
C00D C00P H00P 119.6 . . ?
O001 C00Q H00A 110.0 . . ?
O001 C00Q H00B 110.0 . . ?
O001 C00Q C014 108.4(3) . . ?
H00A C00Q H00B 108.4 . . ?
C014 C00Q H00A 110.0 . . ?
C014 C00Q H00B 110.0 . . ?
C015 C00R C00V 120.0(3) . . ?
C01G C00R C00V 121.2(3) . . ?
C01G C00R C015 118.7(3) . . ?
C00U C00S C01L 121.0(4) . . ?
C00Y C00S C00U 118.5(3) . . ?
C00Y C00S C01L 120.2(4) . . ?
C00B C00T H00C 110.1 . . ?
C00B C00T H00D 110.1 . . ?
C00E C00T C00B 107.9(3) . . ?
C00E C00T H00C 110.1 . . ?
C00E C00T H00D 110.1 . . ?
H00C C00T H00D 108.4 . . ?
O004 C00U C00I 123.5(3) . . ?
O004 C00U C00S 116.3(3) . . ?
C00I C00U C00S 120.2(4) . . ?
C00K C00V C00R 113.9(3) . . ?
C00K C00V H00E 108.8 . . ?
C00K C00V H00F 108.8 . . ?
C00R C00V H00E 108.8 . . ?
C00R C00V H00F 108.8 . . ?
H00E C00V H00F 107.7 . . ?
C00L C00W C013 121.1(3) . . ?
C011 C00W C00L 118.7(3) . . ?
C011 C00W C013 120.2(3) . . ?
C00E C00X H00X 119.5 . . ?
C00M C00X C00E 120.9(3) . . ?
C00M C00X H00X 119.5 . . ?
C00H C00Y H00Y 119.4 . . ?
C00S C00Y C00H 121.2(4) . . ?
C00S C00Y H00Y 119.4 . . ?
C00C C00Z H00Z 119.7 . . ?
C00N C00Z C00C 120.7(3) . . ?
C00N C00Z H00Z 119.7 . . ?
O003 C010 H01A 110.1 . . ?
O003 C010 H01B 110.1 . . ?
O003 C010 C017 107.9(3) . . ?
H01A C010 H01B 108.4 . . ?
C017 C010 H01A 110.1 . . ?
C017 C010 H01B 110.1 . . ?
C00W C011 H011 119.4 . . ?
C019 C011 C00W 121.2(4) . . ?
C019 C011 H011 119.4 . . ?
C00H C012 C013 121.2(3) . . ?
C00I C012 C00H 119.5(3) . . ?
C00I C012 C013 119.2(3) . . ?
C00W C013 C012 110.8(3) . . ?
C00W C013 H01C 109.5 . . ?
C00W C013 H01D 109.5 . . ?
C012 C013 H01C 109.5 . . ?
C012 C013 H01D 109.5 . . ?
H01C C013 H01D 108.1 . . ?
C00Q C014 H01E 109.3 . . ?
C00Q C014 H01F 109.3 . . ?
C00Q C014 C01N 111.5(3) . . ?
H01E C014 H01F 108.0 . . ?
C01N C014 H01E 109.3 . . ?
C01N C014 H01F 109.3 . . ?
O007 C015 C00R 115.8(3) . . ?
O007 C015 C016 123.8(4) . . ?
C016 C015 C00R 120.4(4) . . ?
C015 C016 H016 119.5 . . ?
C015 C016 C01A 121.0(4) . . ?
C01A C016 H016 119.5 . . ?
C010 C017 H01G 109.2 . . ?
C010 C017 H01H 109.2 . . ?
C010 C017 C01K 111.8(3) . . ?
H01G C017 H01H 107.9 . . ?
C01K C017 H01G 109.2 . . ?
C01K C017 H01H 109.2 . . ?
O004 C018 H01I 109.9 . . ?
O004 C018 H01J 109.9 . . ?
O004 C018 C01C 108.8(3) . . ?
H01I C018 H01J 108.3 . . ?
C01C C018 H01I 109.9 . . ?
C01C C018 H01J 109.9 . . ?
O008 C019 C00G 115.6(3) . . ?
O008 C019 C011 123.8(4) . . ?
C011 C019 C00G 120.6(3) . . ?
C016 C01A C01L 120.3(4) . . ?
C01F C01A C016 118.6(3) . . ?
C01F C01A C01L 121.0(4) . . ?
O005 C01B H01K 110.1 . . ?
O005 C01B H01L 110.1 . . ?
O005 C01B C01M 108.1(3) . . ?
H01K C01B H01L 108.4 . . ?
C01M C01B H01K 110.1 . . ?
C01M C01B H01L 110.1 . . ?
C018 C01C H01M 109.3 . . ?
C018 C01C H01N 109.3 . . ?
C018 C01C C01R 111.7(3) . . ?
H01M C01C H01N 107.9 . . ?
C01R C01C H01M 109.3 . . ?
C01R C01C H01N 109.3 . . ?
O002 C01D H01O 110.1 . . ?
O002 C01D H01P 110.1 . . ?
O002 C01D C01H 108.1(3) . . ?
H01O C01D H01P 108.4 . . ?
C01H C01D H01O 110.1 . . ?
C01H C01D H01P 110.1 . . ?
C00G C01E C00N 113.2(3) . . ?
C00G C01E H01Q 108.9 . . ?
C00G C01E H01R 108.9 . . ?
C00N C01E H01Q 108.9 . . ?
C00N C01E H01R 108.9 . . ?
H01Q C01E H01R 107.7 . . ?
O00A C01F C01A 116.4(3) . . ?
O00A C01F C01G 123.2(4) . . ?
C01A C01F C01G 120.3(4) . . ?
C00R C01G C01F 121.0(4) . . ?
C00R C01G H01S 119.5 . . ?
C01F C01G H01S 119.5 . . ?
C01D C01H H01T 109.0 . . ?
C01D C01H H01U 109.0 . . ?
H01T C01H H01U 107.8 . . ?
C01S C01H C01D 112.8(4) . . ?
C01S C01H H01T 109.0 . . ?
C01S C01H H01U 109.0 . . ?
O006 C01I H01V 110.1 . . ?
O006 C01I H01W 110.1 . . ?
O006 C01I C01J 107.8(3) . . ?
H01V C01I H01W 108.5 . . ?
C01J C01I H01V 110.1 . . ?
C01J C01I H01W 110.1 . . ?
C01I C01J H01X 109.3 . . ?
C01I C01J H01Y 109.3 . . ?
C01I C01J C01T 111.6(3) . . ?
H01X C01J H01Y 108.0 . . ?
C01T C01J H01X 109.3 . . ?
C01T C01J H01Y 109.3 . . ?
C017 C01K H01Z 108.9 . . ?
C017 C01K H 108.9 . . ?
C017 C01K C01V 113.6(4) . . ?
H01Z C01K H 107.7 . . ?
C01V C01K H01Z 108.9 . . ?
C01V C01K H 108.9 . . ?
C00S C01L H01 109.7 . . ?
C00S C01L HA 109.7 . . ?
C01A C01L C00S 109.8(3) . . ?
C01A C01L H01 109.7 . . ?
C01A C01L HA 109.7 . . ?
H01 C01L HA 108.2 . . ?
C01B C01M H0AA 109.1 . . ?
C01B C01M HB 109.1 . . ?
C01B C01M C01U 112.7(4) . . ?
H0AA C01M HB 107.8 . . ?
C01U C01M H0AA 109.1 . . ?
C01U C01M HB 109.1 . . ?
C014 C01N H1AA 109.0 . . ?
C014 C01N HC 109.0 . . ?
H1AA C01N HC 107.8 . . ?
C01W C01N C014 113.1(4) . . ?
C01W C01N H1AA 109.0 . . ?
C01W C01N HC 109.0 . . ?
O007 C01O H2AA 110.2 . . ?
O007 C01O HD 110.2 . . ?
O007 C01O C01P 107.8(3) . . ?
H2AA C01O HD 108.5 . . ?
C01P C01O H2AA 110.2 . . ?
C01P C01O HD 110.2 . . ?
C01O C01P H3AA 108.6 . . ?
C01O C01P HE 108.6 . . ?
C01O C01P C01Y 114.9(4) . . ?
H3AA C01P HE 107.5 . . ?
C01Y C01P H3AA 108.6 . . ?
C01Y C01P HE 108.6 . . ?
C01C C01R H4AA 109.0 . . ?
C01C C01R HF 109.0 . . ?
C01C C01R C021 113.1(4) . . ?
H4AA C01R HF 107.8 . . ?
C021 C01R H4AA 109.0 . . ?
C021 C01R HF 109.0 . . ?
C01H C01S H5AA 108.6 . . ?
C01H C01S HG 108.6 . . ?
C01H C01S C024 114.7(5) . . ?
H5AA C01S HG 107.6 . . ?
C024 C01S H5AA 108.6 . . ?
C024 C01S HG 108.6 . . ?
C01J C01T H6AA 108.9 . . ?
C01J C01T HH 108.9 . . ?
H6AA C01T HH 107.7 . . ?
C01Z C01T C01J 113.3(4) . . ?
C01Z C01T H6AA 108.9 . . ?
C01Z C01T HH 108.9 . . ?
C01M C01U H7AA 109.0 . . ?
C01M C01U HI 109.0 . . ?
H7AA C01U HI 107.8 . . ?
C027 C01U C01M 112.7(5) . . ?
C027 C01U H7AA 109.0 . . ?
C027 C01U HI 109.0 . . ?
C01K C01V H8AA 109.0 . . ?
C01K C01V HJ 109.0 . . ?
H8AA C01V HJ 107.8 . . ?
C028 C01V C01K 112.9(4) . . ?
C028 C01V H8AA 109.0 . . ?
C028 C01V HJ 109.0 . . ?
C01N C01W H9AA 109.1 . . ?
C01N C01W HK 109.1 . . ?
C01N C01W C02C 112.5(4) . . ?
H9AA C01W HK 107.8 . . ?
C02C C01W H9AA 109.1 . . ?
C02C C01W HK 109.1 . . ?
N01Q C01X C02A 178.0(6) . . ?
C01P C01Y H0BA 108.7 . . ?
C01P C01Y HL 108.7 . . ?
H0BA C01Y HL 107.6 . . ?
C02F C01Y C01P 114.4(6) . . ?
C02F C01Y H0BA 108.7 . . ?
C02F C01Y HL 108.7 . . ?
C01T C01Z H1BA 109.1 . . ?
C01T C01Z HM 109.1 . . ?
C01T C01Z C02E 112.4(5) . . ?
H1BA C01Z HM 107.8 . . ?
C02E C01Z H1BA 109.1 . . ?
C02E C01Z HM 109.1 . . ?
O009 C020 H02A 110.5 . . ?
O009 C020 H02B 110.5 . . ?
O009 C020 C02K 106.2(5) . . ?
H02A C020 H02B 108.7 . . ?
C02K C020 H02A 110.5 . . ?
C02K C020 H02B 110.5 . . ?
C01R C021 H02C 109.1 . . ?
C01R C021 H02D 109.1 . . ?
C01R C021 C02G 112.6(5) . . ?
H02C C021 H02D 107.8 . . ?
C02G C021 H02C 109.1 . . ?
C02G C021 H02D 109.1 . . ?
H3BA C022 HN 107.8 . . ?
C023 C022 H3BA 109.1 . . ?
C023 C022 HN 109.1 . . ?
C023 C022 C02D 112.5(5) . . ?
C02D C022 H3BA 109.1 . . ?
C02D C022 HN 109.1 . . ?
C022 C023 H4BA 109.5 . . ?
C022 C023 HO 109.5 . . ?
H4BA C023 HO 108.1 . . ?
C02A C023 C022 110.6(5) . . ?
C02A C023 H4BA 109.5 . . ?
C02A C023 HO 109.5 . . ?
C01S C024 H02E 108.4 . . ?
C01S C024 H02F 108.4 . . ?
H02E C024 H02F 107.4 . . ?
C02J C024 C01S 115.6(7) . . ?
C02J C024 H02E 108.4 . . ?
C02J C024 H02F 108.4 . . ?
O008 C025 H02G 110.2 . . ?
O008 C025 H02H 110.2 . . ?
O008 C025 C2AA 107.8(6) . . ?
H02G C025 H02H 108.5 . . ?
C2AA C025 H02G 110.2 . . ?
C2AA C025 H02H 110.2 . . ?
O00A C026 H026 125.2 . . ?
O00A C026 C02H 109.6(6) . . ?
C02H C026 H026 125.2 . . ?
C01U C027 H02I 109.2 . . ?
C01U C027 H02J 109.2 . . ?
C01U C027 C02M 112.2(7) . . ?
H02I C027 H02J 107.9 . . ?
C02M C027 H02I 109.2 . . ?
C02M C027 H02J 109.2 . . ?
C01V C028 H02K 109.5 . . ?
C01V C028 H02L 109.5 . . ?
C01V C028 H02M 109.5 . . ?
H02K C028 H02L 109.5 . . ?
H02K C028 H02M 109.5 . . ?
H02L C028 H02M 109.5 . . ?
C01X C02A C023 115.5(5) . . ?
C01X C02A H5BA 108.4 . . ?
C01X C02A HP 108.4 . . ?
C023 C02A H5BA 108.4 . . ?
C023 C02A HP 108.4 . . ?
H5BA C02A HP 107.5 . . ?
N029 C02B C02D 177.5(8) . . ?
C01W C02C H02N 109.5 . . ?
C01W C02C H02O 109.5 . . ?
C01W C02C H02P 109.5 . . ?
H02N C02C H02O 109.5 . . ?
H02N C02C H02P 109.5 . . ?
H02O C02C H02P 109.5 . . ?
C022 C02D H6BA 109.1 . . ?
C022 C02D HQ 109.1 . . ?
C02B C02D C022 112.4(6) . . ?
C02B C02D H6BA 109.1 . . ?
C02B C02D HQ 109.1 . . ?
H6BA C02D HQ 107.8 . . ?
C01Z C02E H02Q 109.5 . . ?
C01Z C02E H02R 109.5 . . ?
C01Z C02E H02S 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
H02Q C02E H02S 109.5 . . ?
H02R C02E H02S 109.5 . . ?
C01Y C02F H02T 118.4 . . ?
C01Y C02F H02U 119.0 . . ?
C1AA C02F C01Y 123.2(8) . . ?
C1AA C02F H02T 118.4 . . ?
C1AB C02F C01Y 122.1(8) . . ?
C1AB C02F H02U 119.0 . . ?
C021 C02G H02V 109.5 . . ?
C021 C02G H02W 109.5 . . ?
C021 C02G H02X 109.5 . . ?
H02V C02G H02W 109.5 . . ?
H02V C02G H02X 109.5 . . ?
H02W C02G H02X 109.5 . . ?
C026 C02H H02Y 109.5 . . ?
C026 C02H HR 109.5 . . ?
H02Y C02H HR 108.1 . . ?
C02Q C02H C026 110.6(8) . . ?
C02Q C02H H02Y 109.5 . . ?
C02Q C02H HR 109.5 . . ?
C024 C02J H02Z 109.5 . . ?
C024 C02J HS 109.5 . . ?
C024 C02J HT 109.5 . . ?
H02Z C02J HS 109.5 . . ?
H02Z C02J HT 109.5 . . ?
HS C02J HT 109.5 . . ?
C020 C02K C2 98.3(7) . . ?
C027 C02M H02 109.5 . . ?
C027 C02M HU 109.5 . . ?
C027 C02M HV 109.5 . . ?
H02 C02M HU 109.5 . . ?
H02 C02M HV 109.5 . . ?
HU C02M HV 109.5 . . ?
C02H C02Q H2BA 108.9 . . ?
C02H C02Q HW 108.9 . . ?
H2BA C02Q HW 107.7 . . ?
C4 C02Q C02H 113.4(10) . . ?
C4 C02Q H2BA 108.9 . . ?
C4 C02Q HW 108.9 . . ?
C2 C1 H1 118.8 . . ?
C0AA C1 H1 118.8 . . ?
C0AA C1 C2 122.5(11) . . ?
C02K C2 H2A 109.1 . . ?
C02K C2 H2B 109.1 . . ?
C1 C2 C02K 112.5(11) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C0AA H0AB 109.5 . . ?
C1 C0AA H0AC 109.5 . . ?
C1 C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C02Q C4 H4A 110.1 . . ?
C02Q C4 H4B 110.1 . . ?
C02Q C4 C6 108.1(10) . . ?
H4A C4 H4B 108.4 . . ?
C6 C4 H4A 110.1 . . ?
C6 C4 H4B 110.1 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C02F C1AA H1AB 109.5 . . ?
C02F C1AA H1AC 109.5 . . ?
C02F C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C3A C2AA C025 128.5(12) . . ?
C3AA C4AA H4AB 101.9 . . ?
C5AA C4AA H4AB 101.9 . . ?
C5AA C4AA C3AA 156.2(12) . . ?
C4AA C3AA C3A 101.9(11) . . ?
C2AA C3A C3AA 121.2(14) . . ?
C2AA C3A H3A 119.4 . . ?
C3AA C3A H3A 119.4 . . ?
C4AA C5AA H5AB 180.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 51.2 14.6 ?
2 0.476 0.157 0.371 34.2 0.0 ?
3 0.524 0.843 0.629 34.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.530
# start Validation Reply Form
_vrf_PLAT097_exp_495             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.03 eA-3  
RESPONSE:The residual density should be a ghost peak.
;
# 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_h7-1
_database_code_depnum_ccdc_archive 'CCDC 1880193'
loop_
_audit_author_name
_audit_author_address
'Jiecheng Ji '
;College of Chemistry, State Key Laboratory of Biotherapy,Sichuan University
China
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        H7-1
_chemical_formula_moiety         'C105 H170 O10, C6 H4 N2'
_chemical_formula_sum            'C111 H174 N2 O10'
_chemical_formula_weight         1696.51
_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'
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'

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

_cell_length_a                   12.9813(5)
_cell_length_b                   20.4770(8)
_cell_length_c                   22.1377(9)
_cell_angle_alpha                67.441(4)
_cell_angle_beta                 75.269(4)
_cell_angle_gamma                83.834(3)
_cell_volume                     5255.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7050
_cell_measurement_theta_min      3.7700
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.316
_diffrn_reflns_theta_min         3.521
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  77.00   1.00    1.00    --   39.71 -99.00 120.00   76
  2  ω     72.00 121.00   1.00    6.00    --  108.73-125.00  30.00   49
  3  ω     44.00 103.00   1.00    6.00    --  108.73 -94.00-120.00   59
  4  ω     92.00 121.00   1.00    6.00    --  108.73-125.00-150.00   29
  5  ω     40.00 139.00   1.00    6.00    --  108.73 -30.00   0.00   99
  6  ω     96.00 123.00   1.00    6.00    --  108.73  45.00-120.00   27
  7  ω    141.00 176.00   1.00    6.00    --  108.73 125.00 -60.00   35
  8  ω    108.00 135.00   1.00    6.00    --  108.73 125.00 -60.00   27
  9  ω     83.00 171.00   1.00    6.00    --  108.73  61.00  30.00   88
 10  ω     36.00 138.00   1.00    6.00    --  108.73 -61.00-120.00  102
 11  ω     33.00  83.00   1.00    1.00    --   39.71-125.00 -90.00   50
 12  ω     35.00  62.00   1.00    6.00    --  108.73-125.00-150.00   27
 13  ω     28.00 170.00   1.00    6.00    --  108.73 -15.00-150.00  142
 14  ω     34.00 106.00   1.00    6.00    --  108.73 -45.00 120.00   72
 15  ω     30.00 130.00   1.00    6.00    --  108.73 -77.00  30.00  100
 16  ω    -49.00 -12.00   1.00    1.00    --  -39.71 125.00   0.00   37
 17  ω    -81.00  -5.00   1.00    1.00    --  -39.71 125.00 -60.00   76
 18  ω   -115.00 -33.00   1.00    1.00    --  -39.71 -37.00 150.00   82
 19  ω   -117.00  -4.00   1.00    1.00    --  -39.71 -19.00-150.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0656127000
_diffrn_orient_matrix_UB_12      0.0083172000
_diffrn_orient_matrix_UB_13      -0.0710606000
_diffrn_orient_matrix_UB_21      -0.0653654000
_diffrn_orient_matrix_UB_22      0.0667148000
_diffrn_orient_matrix_UB_23      -0.0302834000
_diffrn_orient_matrix_UB_31      0.0805089000
_diffrn_orient_matrix_UB_32      0.0460180000
_diffrn_orient_matrix_UB_33      0.0059198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13945
_reflns_number_total             20670
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         20670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+11.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00a,H00b), C013(H01a,H01b), C014(H01c,H01d), C017(H01e,H01f), C018(H01g,
 H01h), C01A(H01i,H01j), C01B(H01k,H01l), C01C(H01m,H01n), C01D(H01o,H01p),
 C01E(H01q,H01r), C01F(H01s,H01t), C01G(H01u,H01v), C01H(H01w,H01x), C01I(H01y,
 H), C01J(H01z,Ha), C01K(H01,Hb), C01L(H0aa,Hc), C01M(H1aa,Hd), C01N(H2aa,He),
 C01O(H3aa,Hf), C01P(H4aa,Hg), C01Q(H5aa,Hh), C01R(H6aa,Hi), C01S(H7aa,Hj),
 C01T(H8aa,Hk), C01U(H9aa,Hl), C01V(H0ba,Hm), C01W(H1ba,Hn), C01X(H2ba,Ho),
 C01Y(H3ba,Hp), C01Z(H4ba,Hq), C020(H02a,H02b), C021(H02c,H02d), C022(H02e,
 H02f), C023(H02g,H02h), C024(H02i,H02j), C025(H02k,H02l), C026(H02m,H02n),
 C027(H02o,H02p), C028(H02q,H02r), C029(H02s,H02t), C02A(H02u,H02v), C02B(H02w,
 H02x), C02C(H02y,Hr), C02D(H02z,Hs), C02E(H02,Ht), C02F(H5ba,Hu), C02G(H6ba,
 Hv), C02H(H7ba,Hw), C02I(H8ba,Hx), C02J(H9ba,Hy), C02K(H0ca,Hz), C02N(H3ca,
 H9da), C02O(H4ca,H0ea), C02P(H5ca,H1ea), C02Q(H6ca,H2ea), C02S(H8ca,H5ea),
 C02V(H0da,H8ea), C02X(H2da,H1fa), C02Y(H3da,H2fa), C02Z(H4da,H3fa), C034(H03g,
 H03h), C037(H03l,H03m), C038(H03n,H03o), C03A(H03s,H03t)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00L(H00L), C00V(H00V), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C016(H016), C019(H019), C03C(H03x), C03D(H03y),
 C03E(H03z), C03F(H03)
2.c Idealised Me refined as rotating group:
 C02L(H1ca,H5da,H6da), C02M(H2ca,H7da,H8da), C02R(H7ca,H3ea,H4ea), C02T(H9ca,
 H6ea,H7ea), C02W(H1da,H9ea,H0fa), C030(H03a,H03b,H03c), C033(H03d,H03e,H03f),
 C035(H03i,H03j,H03k), C039(H03p,H03q,H03r), C03B(H03u,H03v,H03w)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.44418(16) 0.10961(11) 0.49373(11) 0.0233(4) Uani 1 1 d . . . . .
O002 O 0.57989(16) 0.40650(11) 0.57290(11) 0.0237(5) Uani 1 1 d . . . . .
O003 O 0.35344(17) 0.36464(11) 0.44211(12) 0.0265(5) Uani 1 1 d . . . . .
O004 O 0.80506(18) 0.20021(12) 0.67341(12) 0.0278(5) Uani 1 1 d . . . . .
O005 O 0.98005(17) 0.42351(12) 0.44169(12) 0.0281(5) Uani 1 1 d . . . . .
O006 O 0.72124(18) 0.49889(13) 0.29626(12) 0.0290(5) Uani 1 1 d . . . . .
O007 O 0.72949(18) -0.01266(13) 0.62784(12) 0.0306(5) Uani 1 1 d . . . . .
O008 O 0.84646(17) 0.05941(12) 0.35522(12) 0.0290(5) Uani 1 1 d . . . . .
O009 O 1.05669(17) 0.17091(12) 0.45936(12) 0.0281(5) Uani 1 1 d . . . . .
O00A O 0.63076(19) 0.27659(13) 0.25181(12) 0.0318(5) Uani 1 1 d . . . . .
C00B C 0.5436(2) 0.09519(15) 0.45995(17) 0.0212(6) Uani 1 1 d . . . . .
C00C C 0.7531(2) 0.47881(15) 0.40623(16) 0.0218(6) Uani 1 1 d . . . . .
H00C H 0.822585 0.494886 0.386805 0.026 Uiso 1 1 calc R . . . .
C00D C 0.6878(2) 0.47918(16) 0.36465(16) 0.0232(6) Uani 1 1 d . . . . .
C00E C 0.6112(2) 0.43149(15) 0.50420(16) 0.0201(6) Uani 1 1 d . . . . .
C00F C 0.9385(2) 0.24298(16) 0.57265(16) 0.0222(6) Uani 1 1 d . . . . .
C00G C 0.8497(2) 0.03419(16) 0.52255(17) 0.0232(6) Uani 1 1 d . . . . .
C00H C 0.7448(2) 0.07241(16) 0.38780(17) 0.0233(6) Uani 1 1 d . . . . .
C00I C 0.7174(2) 0.45525(15) 0.47535(16) 0.0205(6) Uani 1 1 d . . . . .
C00J C 0.5445(2) 0.43537(15) 0.46228(16) 0.0211(6) Uani 1 1 d . . . . .
H00J H 0.473807 0.421873 0.481406 0.025 Uiso 1 1 calc R . . . .
C00K C 0.9380(2) 0.36621(16) 0.49799(16) 0.0219(6) Uani 1 1 d . . . . .
C00L C 0.9327(2) 0.07952(17) 0.47930(17) 0.0238(6) Uani 1 1 d . . . . .
H00L H 0.958895 0.080218 0.435862 0.029 Uiso 1 1 calc R . . . .
C00M C 0.5809(2) 0.45879(15) 0.39301(16) 0.0209(6) Uani 1 1 d . . . . .
C00N C 0.7904(2) 0.45080(16) 0.52053(17) 0.0230(6) Uani 1 1 d . . . . .
H00A H 0.843288 0.487688 0.497158 0.028 Uiso 1 1 calc R . . . .
H00B H 0.749175 0.458153 0.560642 0.028 Uiso 1 1 calc R . . . .
C00O C 0.9405(2) 0.12206(16) 0.56559(17) 0.0234(6) Uani 1 1 d . . . . .
C00P C 0.4972(2) 0.38906(16) 0.34710(16) 0.0225(6) Uani 1 1 d . . . . .
C00Q C 0.9765(2) 0.12366(16) 0.50052(17) 0.0234(6) Uani 1 1 d . . . . .
C00R C 0.7179(2) 0.03859(16) 0.45704(17) 0.0228(6) Uani 1 1 d . . . . .
C00S C 0.8469(2) 0.25651(16) 0.61562(16) 0.0222(6) Uani 1 1 d . . . . .
C00T C 0.5690(2) 0.12774(15) 0.39018(17) 0.0223(6) Uani 1 1 d . . . . .
C00U C 0.5641(2) 0.30030(17) 0.29866(16) 0.0240(6) Uani 1 1 d . . . . .
C00V C 0.9837(2) 0.29854(17) 0.51398(17) 0.0241(6) Uani 1 1 d . . . . .
H00V H 1.045084 0.290403 0.485129 0.029 Uiso 1 1 calc R . . . .
C00W C 0.4920(2) 0.25075(16) 0.34960(16) 0.0221(6) Uani 1 1 d . . . . .
C00X C 0.8127(2) 0.03304(16) 0.58713(17) 0.0248(6) Uani 1 1 d . . . . .
C00Y C 0.8581(2) 0.07587(16) 0.60921(17) 0.0240(6) Uani 1 1 d . . . . .
H00Y H 0.833622 0.073756 0.653210 0.029 Uiso 1 1 calc R . . . .
C00Z C 0.6704(2) 0.11608(16) 0.35411(17) 0.0229(6) Uani 1 1 d . . . . .
H00Z H 0.688190 0.137547 0.307474 0.028 Uiso 1 1 calc R . . . .
C010 C 0.4221(2) 0.27216(16) 0.39764(16) 0.0224(6) Uani 1 1 d . . . . .
H010 H 0.373244 0.239980 0.431342 0.027 Uiso 1 1 calc R . . . .
C011 C 0.8010(2) 0.32387(16) 0.59923(16) 0.0224(6) Uani 1 1 d . . . . .
H011 H 0.739738 0.332081 0.628102 0.027 Uiso 1 1 calc R . . . .
C012 C 0.4231(2) 0.34014(16) 0.39679(16) 0.0216(6) Uani 1 1 d . . . . .
C013 C 0.5072(2) 0.46122(16) 0.34882(17) 0.0236(6) Uani 1 1 d . . . . .
H01A H 0.437333 0.477973 0.365837 0.028 Uiso 1 1 calc R . . . .
H01B H 0.534696 0.494300 0.303504 0.028 Uiso 1 1 calc R . . . .
C014 C 0.4750(2) 0.37775(16) 0.60319(16) 0.0229(6) Uani 1 1 d . . . . .
H01C H 0.467925 0.338160 0.590774 0.028 Uiso 1 1 calc R . . . .
H01D H 0.422280 0.413450 0.587569 0.028 Uiso 1 1 calc R . . . .
C015 C 0.8455(2) 0.37922(16) 0.54022(16) 0.0219(6) Uani 1 1 d . . . . .
C016 C 0.6170(2) 0.05025(16) 0.49290(16) 0.0217(6) Uani 1 1 d . . . . .
H016 H 0.598684 0.027678 0.539426 0.026 Uiso 1 1 calc R . . . .
C017 C 0.4217(2) 0.07753(16) 0.56519(16) 0.0232(6) Uani 1 1 d . . . . .
H01E H 0.474634 0.091609 0.581696 0.028 Uiso 1 1 calc R . . . .
H01F H 0.425255 0.026489 0.578698 0.028 Uiso 1 1 calc R . . . .
C018 C 0.1685(2) 0.29423(16) 0.61228(17) 0.0243(6) Uani 1 1 d . . . . .
H01G H 0.139448 0.258294 0.602973 0.029 Uiso 1 1 calc R . . . .
H01H H 0.220215 0.271318 0.638923 0.029 Uiso 1 1 calc R . . . .
C019 C 0.5666(2) 0.36822(17) 0.29809(17) 0.0249(6) Uani 1 1 d . . . . .
H019 H 0.615438 0.400396 0.264378 0.030 Uiso 1 1 calc R . . . .
C01A C 0.2258(2) 0.34908(16) 0.54553(17) 0.0251(6) Uani 1 1 d . . . . .
H01I H 0.173810 0.379070 0.522347 0.030 Uiso 1 1 calc R . . . .
H01J H 0.269353 0.378744 0.554073 0.030 Uiso 1 1 calc R . . . .
C01B C 0.2950(2) 0.31221(16) 0.50213(16) 0.0235(6) Uani 1 1 d . . . . .
H01K H 0.343939 0.279764 0.526312 0.028 Uiso 1 1 calc R . . . .
H01L H 0.251139 0.285334 0.490613 0.028 Uiso 1 1 calc R . . . .
C01C C 0.0221(3) 0.26655(18) 0.71775(17) 0.0283(7) Uani 1 1 d . . . . .
H01M H -0.001622 0.230661 0.705906 0.034 Uiso 1 1 calc R . . . .
H01N H 0.072439 0.244346 0.745630 0.034 Uiso 1 1 calc R . . . .
C01D C 0.3118(2) 0.09950(16) 0.59566(17) 0.0248(6) Uani 1 1 d . . . . .
H01O H 0.258790 0.084875 0.579596 0.030 Uiso 1 1 calc R . . . .
H01P H 0.307954 0.150589 0.581648 0.030 Uiso 1 1 calc R . . . .
C01E C 0.7973(2) -0.00819(17) 0.49538(17) 0.0245(6) Uani 1 1 d . . . . .
H01Q H 0.851194 -0.025677 0.465734 0.029 Uiso 1 1 calc R . . . .
H01R H 0.761041 -0.048496 0.532275 0.029 Uiso 1 1 calc R . . . .
C01F C 0.4901(2) 0.17576(16) 0.35253(16) 0.0231(6) Uani 1 1 d . . . . .
H01S H 0.506609 0.176209 0.307107 0.028 Uiso 1 1 calc R . . . .
H01T H 0.418926 0.157038 0.374523 0.028 Uiso 1 1 calc R . . . .
C01G C 0.0791(3) 0.32434(17) 0.65344(17) 0.0273(7) Uani 1 1 d . . . . .
H01U H 0.028226 0.348839 0.626620 0.033 Uiso 1 1 calc R . . . .
H01V H 0.108071 0.358482 0.665109 0.033 Uiso 1 1 calc R . . . .
C01H C 0.9886(2) 0.16941(16) 0.58976(17) 0.0245(6) Uani 1 1 d . . . . .
H01W H 0.979615 0.147336 0.638127 0.029 Uiso 1 1 calc R . . . .
H01X H 1.064367 0.173597 0.569540 0.029 Uiso 1 1 calc R . . . .
C01I C 1.0962(2) 0.17425(18) 0.39188(18) 0.0284(7) Uani 1 1 d . . . . .
H01Y H 1.037764 0.180797 0.370091 0.034 Uiso 1 1 calc R . . . .
H H 1.133573 0.130685 0.391582 0.034 Uiso 1 1 calc R . . . .
C01J C 0.4573(2) 0.35368(16) 0.67809(17) 0.0241(6) Uani 1 1 d . . . . .
H01Z H 0.464423 0.393779 0.689781 0.029 Uiso 1 1 calc R . . . .
HA H 0.511947 0.319187 0.692823 0.029 Uiso 1 1 calc R . . . .
C01K C 0.5030(3) -0.03821(18) 0.77811(18) 0.0302(7) Uani 1 1 d . . . . .
H01 H 0.471238 0.008762 0.764911 0.036 Uiso 1 1 calc R . . . .
HB H 0.547145 -0.041116 0.808444 0.036 Uiso 1 1 calc R . . . .
C01L C 0.7063(3) 0.21269(17) 0.71418(17) 0.0291(7) Uani 1 1 d . . . . .
H0AA H 0.653984 0.231197 0.687156 0.035 Uiso 1 1 calc R . . . .
HC H 0.716074 0.247410 0.732130 0.035 Uiso 1 1 calc R . . . .
C01M C 0.2883(3) 0.06615(18) 0.67183(18) 0.0288(7) Uani 1 1 d . . . . .
H1AA H 0.300294 0.015520 0.684961 0.035 Uiso 1 1 calc R . . . .
HD H 0.338170 0.084323 0.687401 0.035 Uiso 1 1 calc R . . . .
C01N C 1.0744(2) 0.41396(17) 0.39597(17) 0.0269(7) Uani 1 1 d . . . . .
H2AA H 1.058332 0.388472 0.370563 0.032 Uiso 1 1 calc R . . . .
HE H 1.126781 0.386765 0.420495 0.032 Uiso 1 1 calc R . . . .
C01O C 0.3218(3) 0.30790(18) 0.79000(17) 0.0284(7) Uani 1 1 d . . . . .
H3AA H 0.321553 0.352882 0.795144 0.034 Uiso 1 1 calc R . . . .
HF H 0.377835 0.278664 0.809511 0.034 Uiso 1 1 calc R . . . .
C01P C 0.3474(3) 0.32072(17) 0.71534(17) 0.0275(7) Uani 1 1 d . . . . .
H4AA H 0.293489 0.351861 0.695188 0.033 Uiso 1 1 calc R . . . .
HG H 0.344899 0.276106 0.709997 0.033 Uiso 1 1 calc R . . . .
C01Q C 0.6662(3) 0.00121(17) 0.68483(17) 0.0277(7) Uani 1 1 d . . . . .
H5AA H 0.640945 0.049878 0.670953 0.033 Uiso 1 1 calc R . . . .
HH H 0.708434 -0.006143 0.717319 0.033 Uiso 1 1 calc R . . . .
C01R C 0.8325(3) 0.5083(2) 0.26630(18) 0.0323(7) Uani 1 1 d . . . . .
H6AA H 0.872902 0.469388 0.291671 0.039 Uiso 1 1 calc R . . . .
HI H 0.855950 0.552039 0.265536 0.039 Uiso 1 1 calc R . . . .
C01S C 0.8870(3) 0.10631(19) 0.28789(18) 0.0314(7) Uani 1 1 d . . . . .
H7AA H 0.877498 0.155015 0.284874 0.038 Uiso 1 1 calc R . . . .
HJ H 0.849694 0.099917 0.257779 0.038 Uiso 1 1 calc R . . . .
C01T C 0.1758(3) 0.07931(18) 0.70691(18) 0.0299(7) Uani 1 1 d . . . . .
H8AA H 0.125622 0.059791 0.692692 0.036 Uiso 1 1 calc R . . . .
HK H 0.162793 0.129897 0.693159 0.036 Uiso 1 1 calc R . . . .
C01U C 1.3791(3) 0.54275(19) 0.20832(18) 0.0312(7) Uani 1 1 d . . . . .
H9AA H 1.356376 0.533183 0.174053 0.037 Uiso 1 1 calc R . . . .
HL H 1.421430 0.502559 0.229788 0.037 Uiso 1 1 calc R . . . .
C01V C 1.1180(3) 0.48624(18) 0.34881(18) 0.0292(7) Uani 1 1 d . . . . .
H0BA H 1.064652 0.513145 0.325008 0.035 Uiso 1 1 calc R . . . .
HM H 1.132943 0.511432 0.374793 0.035 Uiso 1 1 calc R . . . .
C01W C 0.5730(3) -0.04831(18) 0.71596(17) 0.0294(7) Uani 1 1 d . . . . .
H1BA H 0.599166 -0.096749 0.728074 0.035 Uiso 1 1 calc R . . . .
HN H 0.530863 -0.040072 0.683225 0.035 Uiso 1 1 calc R . . . .
C01X C 0.4145(3) -0.09251(19) 0.81552(18) 0.0328(7) Uani 1 1 d . . . . .
H2BA H 0.364393 -0.085140 0.787535 0.039 Uiso 1 1 calc R . . . .
HO H 0.445091 -0.139536 0.823193 0.039 Uiso 1 1 calc R . . . .
C01Y C 0.6671(3) 0.14411(17) 0.77139(18) 0.0314(7) Uani 1 1 d . . . . .
H3BA H 0.716340 0.128006 0.800734 0.038 Uiso 1 1 calc R . . . .
HP H 0.664115 0.108102 0.753475 0.038 Uiso 1 1 calc R . . . .
C01Z C 1.1776(3) 0.1259(2) 0.17934(19) 0.0342(8) Uani 1 1 d . . . . .
H4BA H 1.187208 0.080031 0.175282 0.041 Uiso 1 1 calc R . . . .
HQ H 1.210751 0.123872 0.214676 0.041 Uiso 1 1 calc R . . . .
C020 C 0.7086(3) 0.3245(2) 0.20078(18) 0.0337(8) Uani 1 1 d . . . . .
H02A H 0.756739 0.338225 0.220852 0.040 Uiso 1 1 calc R . . . .
H02B H 0.674310 0.366739 0.174971 0.040 Uiso 1 1 calc R . . . .
C021 C 1.0052(3) 0.08895(19) 0.26873(19) 0.0325(7) Uani 1 1 d . . . . .
H02C H 1.040066 0.090669 0.301983 0.039 Uiso 1 1 calc R . . . .
H02D H 1.013272 0.041322 0.268683 0.039 Uiso 1 1 calc R . . . .
C022 C 1.1710(3) 0.2358(2) 0.35538(19) 0.0334(8) Uani 1 1 d . . . . .
H02E H 1.223796 0.231089 0.380935 0.040 Uiso 1 1 calc R . . . .
H02F H 1.130912 0.279134 0.353342 0.040 Uiso 1 1 calc R . . . .
C023 C 1.2187(3) 0.48067(18) 0.29841(18) 0.0315(7) Uani 1 1 d . . . . .
H02G H 1.200061 0.465653 0.266024 0.038 Uiso 1 1 calc R . . . .
H02H H 1.264526 0.444390 0.321845 0.038 Uiso 1 1 calc R . . . .
C024 C 1.2809(3) 0.54927(18) 0.26064(19) 0.0325(7) Uani 1 1 d . . . . .
H02I H 1.234530 0.586187 0.238536 0.039 Uiso 1 1 calc R . . . .
H02J H 1.302656 0.563304 0.292671 0.039 Uiso 1 1 calc R . . . .
C025 C 0.1562(3) 0.0469(2) 0.78302(19) 0.0388(8) Uani 1 1 d . . . . .
H02K H 0.206203 0.066974 0.796963 0.047 Uiso 1 1 calc R . . . .
H02L H 0.170910 -0.003480 0.796403 0.047 Uiso 1 1 calc R . . . .
C026 C 0.2150(3) 0.2721(2) 0.82891(18) 0.0334(8) Uani 1 1 d . . . . .
H02M H 0.159199 0.300474 0.808521 0.040 Uiso 1 1 calc R . . . .
H02N H 0.216135 0.226336 0.825171 0.040 Uiso 1 1 calc R . . . .
C027 C 0.5182(3) 0.09269(19) 0.87595(19) 0.0375(8) Uani 1 1 d . . . . .
H02O H 0.523350 0.050309 0.865658 0.045 Uiso 1 1 calc R . . . .
H02P H 0.564742 0.086252 0.905851 0.045 Uiso 1 1 calc R . . . .
C028 C 1.2276(3) 0.2420(2) 0.2847(2) 0.0368(8) Uani 1 1 d . . . . .
H02Q H 1.175803 0.238671 0.261190 0.044 Uiso 1 1 calc R . . . .
H02R H 1.277573 0.202787 0.286806 0.044 Uiso 1 1 calc R . . . .
C029 C 1.0584(3) 0.1407(2) 0.19968(19) 0.0351(8) Uani 1 1 d . . . . .
H02S H 1.048409 0.188334 0.199643 0.042 Uiso 1 1 calc R . . . .
H02T H 1.023999 0.138200 0.166536 0.042 Uiso 1 1 calc R . . . .
C02A C 1.4490(3) 0.6080(2) 0.17443(19) 0.0370(8) Uani 1 1 d . . . . .
H02U H 1.467641 0.619983 0.208647 0.044 Uiso 1 1 calc R . . . .
H02V H 1.409084 0.647491 0.149482 0.044 Uiso 1 1 calc R . . . .
C02B C -0.0732(3) 0.2933(2) 0.7584(2) 0.0388(8) Uani 1 1 d . . . . .
H02W H -0.123493 0.316048 0.730628 0.047 Uiso 1 1 calc R . . . .
H02X H -0.049715 0.328359 0.771367 0.047 Uiso 1 1 calc R . . . .
C02C C 0.3548(3) -0.0884(2) 0.8826(2) 0.0381(8) Uani 1 1 d . . . . .
H02Y H 0.324534 -0.041234 0.874664 0.046 Uiso 1 1 calc R . . . .
HR H 0.405252 -0.095482 0.910266 0.046 Uiso 1 1 calc R . . . .
C02D C 0.1885(3) 0.2618(2) 0.90286(19) 0.0382(8) Uani 1 1 d . . . . .
H02Z H 0.185418 0.307636 0.906694 0.046 Uiso 1 1 calc R . . . .
HS H 0.245027 0.234376 0.923081 0.046 Uiso 1 1 calc R . . . .
C02E C 0.8490(3) 0.5104(2) 0.19555(19) 0.0368(8) Uani 1 1 d . . . . .
H02 H 0.816970 0.553453 0.169185 0.044 Uiso 1 1 calc R . . . .
HT H 0.812609 0.470708 0.196854 0.044 Uiso 1 1 calc R . . . .
C02F C 0.5570(3) 0.1549(2) 0.8114(2) 0.0396(9) Uani 1 1 d . . . . .
H5BA H 0.558164 0.196409 0.822218 0.047 Uiso 1 1 calc R . . . .
HU H 0.506538 0.164197 0.783288 0.047 Uiso 1 1 calc R . . . .
C02G C 1.3530(3) 0.1683(2) 0.0945(2) 0.0438(9) Uani 1 1 d . . . . .
H6BA H 1.364944 0.122703 0.089825 0.053 Uiso 1 1 calc R . . . .
HV H 1.383922 0.166301 0.130689 0.053 Uiso 1 1 calc R . . . .
C02H C 1.2340(3) 0.1817(2) 0.1130(2) 0.0393(8) Uani 1 1 d . . . . .
H7BA H 1.202788 0.182389 0.077323 0.047 Uiso 1 1 calc R . . . .
HW H 1.222051 0.227825 0.116433 0.047 Uiso 1 1 calc R . . . .
C02I C 0.4048(3) 0.1009(2) 0.9121(2) 0.0432(9) Uani 1 1 d . . . . .
H8BA H 0.357638 0.102126 0.884063 0.052 Uiso 1 1 calc R . . . .
HX H 0.397861 0.145986 0.917784 0.052 Uiso 1 1 calc R . . . .
C02J C 1.2873(3) 0.3113(2) 0.2452(2) 0.0415(9) Uani 1 1 d . . . . .
H9BA H 1.235269 0.349401 0.236422 0.050 Uiso 1 1 calc R . . . .
HY H 1.327307 0.318645 0.273591 0.050 Uiso 1 1 calc R . . . .
C02K C 0.3687(4) 0.0430(2) 0.9804(2) 0.0476(10) Uani 1 1 d . . . . .
H0CA H 0.378962 -0.002233 0.975041 0.057 Uiso 1 1 calc R . . . .
HZ H 0.413782 0.043334 1.009150 0.057 Uiso 1 1 calc R . . . .
C02L C 0.0824(3) 0.2242(2) 0.9418(2) 0.0461(10) Uani 1 1 d . . . . .
H1CA H 0.025482 0.252488 0.923794 0.069 Uiso 1 1 calc GR . . . .
H5DA H 0.070900 0.217463 0.988384 0.069 Uiso 1 1 calc GR . . . .
H6DA H 0.084441 0.179085 0.937641 0.069 Uiso 1 1 calc GR . . . .
C02M C -0.1293(3) 0.2336(2) 0.8217(2) 0.0480(10) Uani 1 1 d . . . . .
H2CA H -0.146970 0.196701 0.809499 0.072 Uiso 1 1 calc GR . . . .
H7DA H -0.193174 0.251686 0.843236 0.072 Uiso 1 1 calc GR . . . .
H8DA H -0.082744 0.214920 0.852052 0.072 Uiso 1 1 calc GR . . . .
C02N C 0.0437(4) 0.0580(2) 0.8201(2) 0.0501(11) Uani 1 1 d . . . . .
H3CA H 0.027048 0.108194 0.804764 0.060 Uiso 1 1 calc R . . . .
H9DA H -0.006125 0.034987 0.808867 0.060 Uiso 1 1 calc R . . . .
C02O C 1.1427(3) 0.5707(3) 0.1035(2) 0.0501(11) Uani 1 1 d . . . . .
H4CA H 1.182926 0.530699 0.127477 0.060 Uiso 1 1 calc R . . . .
H0EA H 1.138401 0.565526 0.062430 0.060 Uiso 1 1 calc R . . . .
C02P C 0.2658(3) -0.1421(2) 0.9213(2) 0.0472(10) Uani 1 1 d . . . . .
H5CA H 0.212638 -0.133034 0.895107 0.057 Uiso 1 1 calc R . . . .
H1EA H 0.294974 -0.189144 0.926887 0.057 Uiso 1 1 calc R . . . .
C02Q C 0.7694(4) 0.2861(2) 0.1558(2) 0.0500(11) Uani 1 1 d . . . . .
H6CA H 0.804740 0.245067 0.182480 0.060 Uiso 1 1 calc R . . . .
H2EA H 0.718709 0.269251 0.139687 0.060 Uiso 1 1 calc R . . . .
C02R C 1.5509(3) 0.5968(3) 0.1267(2) 0.0472(10) Uani 1 1 d . . . . .
H7CA H 1.532917 0.584760 0.092800 0.071 Uiso 1 1 calc GR . . . .
H3EA H 1.592307 0.559194 0.151494 0.071 Uiso 1 1 calc GR . . . .
H4EA H 1.591512 0.639551 0.105676 0.071 Uiso 1 1 calc GR . . . .
C02S C 0.9676(4) 0.5075(2) 0.1605(2) 0.0476(10) Uani 1 1 d . . . . .
H8CA H 1.000207 0.465717 0.188354 0.057 Uiso 1 1 calc R . . . .
H5EA H 0.972009 0.502390 0.118112 0.057 Uiso 1 1 calc R . . . .
C02T C 1.4096(4) 0.2251(3) 0.0291(2) 0.0559(12) Uani 1 1 d . . . . .
H9CA H 1.381920 0.225808 -0.007393 0.084 Uiso 1 1 calc GR . . . .
H6EA H 1.484652 0.214810 0.020488 0.084 Uiso 1 1 calc GR . . . .
H7EA H 1.397905 0.270491 0.033258 0.084 Uiso 1 1 calc GR . . . .
N02U N 0.5092(6) 0.1909(3) 0.6380(4) 0.097(2) Uani 1 1 d . . . . .
C02V C 1.0300(4) 0.5707(2) 0.1471(2) 0.0490(10) Uani 1 1 d . . . . .
H0DA H 1.035032 0.571917 0.189635 0.059 Uiso 1 1 calc R . . . .
H8EA H 0.992364 0.613070 0.124726 0.059 Uiso 1 1 calc R . . . .
C02W C 0.2541(4) 0.0493(3) 1.0151(2) 0.0562(12) Uani 1 1 d . . . . .
H1DA H 0.208249 0.044589 0.989167 0.084 Uiso 1 1 calc GR . . . .
H9EA H 0.242153 0.094714 1.019178 0.084 Uiso 1 1 calc GR . . . .
H0FA H 0.238817 0.012744 1.059033 0.084 Uiso 1 1 calc GR . . . .
C02X C 1.3621(4) 0.3172(3) 0.1802(2) 0.0570(12) Uani 1 1 d . . . . .
H2DA H 1.322951 0.309539 0.151588 0.068 Uiso 1 1 calc R . . . .
H1FA H 1.415671 0.280045 0.188640 0.068 Uiso 1 1 calc R . . . .
C02Y C 1.2002(4) 0.6383(3) 0.0859(3) 0.0564(12) Uani 1 1 d . . . . .
H3DA H 1.155423 0.678237 0.066908 0.068 Uiso 1 1 calc R . . . .
H2FA H 1.210833 0.640631 0.126857 0.068 Uiso 1 1 calc R . . . .
C02Z C 1.1284(4) 0.3951(3) 0.0560(3) 0.0630(13) Uani 1 1 d . . . . .
H4DA H 1.160006 0.350727 0.080405 0.076 Uiso 1 1 calc R . . . .
H3FA H 1.106135 0.421015 0.085780 0.076 Uiso 1 1 calc R . . . .
C030 C 0.2125(4) -0.1400(3) 0.9899(2) 0.0634(14) Uani 1 1 d . . . . .
H03A H 0.181340 -0.093998 0.984719 0.095 Uiso 1 1 calc GR . . . .
H03B H 0.264439 -0.149531 1.016382 0.095 Uiso 1 1 calc GR . . . .
H03C H 0.157830 -0.175041 1.012083 0.095 Uiso 1 1 calc GR . . . .
C031 C 0.5659(9) 0.2017(3) 0.5900(5) 0.104(3) Uani 1 1 d . . . . .
C032 C 0.9054(6) 0.3107(4) 0.3200(5) 0.084(2) Uani 1 1 d . . . . .
C033 C 1.3053(4) 0.6447(3) 0.0374(3) 0.0719(17) Uani 1 1 d . . . . .
H03D H 1.294831 0.647502 -0.004953 0.108 Uiso 1 1 calc GR . . . .
H03E H 1.348759 0.604074 0.054650 0.108 Uiso 1 1 calc GR . . . .
H03F H 1.340070 0.686670 0.031132 0.108 Uiso 1 1 calc GR . . . .
C034 C 1.4185(5) 0.3890(3) 0.1423(3) 0.0659(14) Uani 1 1 d . . . . .
H03G H 1.364810 0.425812 0.132012 0.079 Uiso 1 1 calc R . . . .
H03H H 1.454161 0.397724 0.171976 0.079 Uiso 1 1 calc R . . . .
C035 C 0.0288(4) 0.0294(4) 0.8959(3) 0.0717(16) Uani 1 1 d . . . . .
H03I H 0.079784 0.050503 0.907393 0.108 Uiso 1 1 calc GR . . . .
H03J H 0.039188 -0.021024 0.911984 0.108 Uiso 1 1 calc GR . . . .
H03K H -0.041910 0.040440 0.916275 0.108 Uiso 1 1 calc GR . . . .
N036 N 0.9574(7) 0.3132(4) 0.2723(4) 0.113(2) Uani 1 1 d . . . . .
C037 C 0.8517(4) 0.3302(3) 0.0958(3) 0.080(2) Uani 1 1 d . . . . .
H03L H 0.868736 0.307148 0.063431 0.096 Uiso 1 1 calc R . . . .
H03M H 0.819172 0.375599 0.074862 0.096 Uiso 1 1 calc R . . . .
C038 C 0.9460(5) 0.3427(3) 0.1072(3) 0.0736(16) Uani 1 1 d . . . . .
H03N H 0.974629 0.298236 0.133689 0.088 Uiso 1 1 calc R . . . .
H03O H 0.931730 0.372953 0.133105 0.088 Uiso 1 1 calc R . . . .
C039 C 1.2121(4) 0.4368(4) -0.0031(4) 0.087(2) Uani 1 1 d . . . . .
H03P H 1.238670 0.410211 -0.031512 0.131 Uiso 1 1 calc GR . . . .
H03Q H 1.269510 0.446187 0.012382 0.131 Uiso 1 1 calc GR . . . .
H03R H 1.181849 0.480666 -0.028112 0.131 Uiso 1 1 calc GR . . . .
C03A C 1.0331(4) 0.3793(4) 0.0394(4) 0.089(2) Uani 1 1 d . . . . .
H03S H 1.052264 0.347891 0.014676 0.107 Uiso 1 1 calc R . . . .
H03T H 1.004083 0.422649 0.011328 0.107 Uiso 1 1 calc R . . . .
C03B C 1.4954(5) 0.3951(4) 0.0807(3) 0.0854(19) Uani 1 1 d . . . . .
H03U H 1.460163 0.390655 0.049277 0.128 Uiso 1 1 calc GR . . . .
H03V H 1.548306 0.358395 0.089855 0.128 Uiso 1 1 calc GR . . . .
H03W H 1.528977 0.440415 0.061960 0.128 Uiso 1 1 calc GR . . . .
C03C C 0.7567(10) 0.2557(6) 0.4159(6) 0.142(4) Uani 1 1 d . . . . .
H03X H 0.763783 0.219683 0.399198 0.170 Uiso 1 1 calc R . . . .
C03D C 0.6837(8) 0.2160(8) 0.5224(8) 0.192(7) Uani 1 1 d . . . . .
H03Y H 0.754136 0.200822 0.520824 0.231 Uiso 1 1 calc R . . . .
C03E C 0.8327(10) 0.3040(6) 0.3857(7) 0.170(5) Uani 1 1 d . . . . .
H03Z H 0.840531 0.334465 0.406320 0.204 Uiso 1 1 calc R . . . .
C03F C 0.6419(17) 0.2488(7) 0.4841(9) 0.259(11) Uani 1 1 d . . . . .
H03 H 0.572762 0.266711 0.485886 0.311 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
O001 C00B 1.381(3) . ?
O001 C017 1.424(4) . ?
O002 C00E 1.369(4) . ?
O002 C014 1.434(3) . ?
O003 C012 1.379(4) . ?
O003 C01B 1.436(4) . ?
O004 C00S 1.382(4) . ?
O004 C01L 1.429(4) . ?
O005 C00K 1.378(4) . ?
O005 C01N 1.426(4) . ?
O006 C00D 1.370(4) . ?
O006 C01R 1.428(4) . ?
O007 C00X 1.389(4) . ?
O007 C01Q 1.430(4) . ?
O008 C00H 1.386(4) . ?
O008 C01S 1.426(4) . ?
O009 C00Q 1.381(4) . ?
O009 C01I 1.428(4) . ?
O00A C00U 1.378(4) . ?
O00A C020 1.429(4) . ?
C00B C00T 1.392(5) . ?
C00B C016 1.392(4) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.399(4) . ?
C00C C00I 1.382(5) . ?
C00D C00M 1.406(4) . ?
C00E C00I 1.414(4) . ?
C00E C00J 1.398(4) . ?
C00F C00S 1.397(4) . ?
C00F C00V 1.396(4) . ?
C00F C01H 1.521(4) . ?
C00G C00L 1.395(4) . ?
C00G C00X 1.379(5) . ?
C00G C01E 1.521(4) . ?
C00H C00R 1.384(5) . ?
C00H C00Z 1.400(4) . ?
C00I C00N 1.517(4) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.386(5) . ?
C00K C00V 1.397(4) . ?
C00K C015 1.393(4) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.390(4) . ?
C00M C013 1.517(4) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00N C015 1.514(4) . ?
C00O C00Q 1.385(5) . ?
C00O C00Y 1.401(4) . ?
C00O C01H 1.521(4) . ?
C00P C012 1.401(4) . ?
C00P C013 1.513(4) . ?
C00P C019 1.395(5) . ?
C00R C016 1.397(4) . ?
C00R C01E 1.520(4) . ?
C00S C011 1.392(4) . ?
C00T C00Z 1.404(4) . ?
C00T C01F 1.516(4) . ?
C00U C00W 1.402(4) . ?
C00U C019 1.390(4) . ?
C00V H00V 0.9300 . ?
C00W C010 1.389(4) . ?
C00W C01F 1.515(4) . ?
C00X C00Y 1.394(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.386(4) . ?
C011 H011 0.9300 . ?
C011 C015 1.395(4) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C014 C01J 1.500(5) . ?
C016 H016 0.9300 . ?
C017 H01E 0.9700 . ?
C017 H01F 0.9700 . ?
C017 C01D 1.515(4) . ?
C018 H01G 0.9700 . ?
C018 H01H 0.9700 . ?
C018 C01A 1.532(4) . ?
C018 C01G 1.515(4) . ?
C019 H019 0.9300 . ?
C01A H01I 0.9700 . ?
C01A H01J 0.9700 . ?
C01A C01B 1.507(4) . ?
C01B H01K 0.9700 . ?
C01B H01L 0.9700 . ?
C01C H01M 0.9700 . ?
C01C H01N 0.9700 . ?
C01C C01G 1.528(5) . ?
C01C C02B 1.519(5) . ?
C01D H01O 0.9700 . ?
C01D H01P 0.9700 . ?
C01D C01M 1.517(5) . ?
C01E H01Q 0.9700 . ?
C01E H01R 0.9700 . ?
C01F H01S 0.9700 . ?
C01F H01T 0.9700 . ?
C01G H01U 0.9700 . ?
C01G H01V 0.9700 . ?
C01H H01W 0.9700 . ?
C01H H01X 0.9700 . ?
C01I H01Y 0.9700 . ?
C01I H 0.9700 . ?
C01I C022 1.506(4) . ?
C01J H01Z 0.9700 . ?
C01J HA 0.9700 . ?
C01J C01P 1.534(4) . ?
C01K H01 0.9700 . ?
C01K HB 0.9700 . ?
C01K C01W 1.518(5) . ?
C01K C01X 1.525(5) . ?
C01L H0AA 0.9700 . ?
C01L HC 0.9700 . ?
C01L C01Y 1.515(4) . ?
C01M H1AA 0.9700 . ?
C01M HD 0.9700 . ?
C01M C01T 1.518(4) . ?
C01N H2AA 0.9700 . ?
C01N HE 0.9700 . ?
C01N C01V 1.515(4) . ?
C01O H3AA 0.9700 . ?
C01O HF 0.9700 . ?
C01O C01P 1.522(5) . ?
C01O C026 1.526(4) . ?
C01P H4AA 0.9700 . ?
C01P HG 0.9700 . ?
C01Q H5AA 0.9700 . ?
C01Q HH 0.9700 . ?
C01Q C01W 1.506(4) . ?
C01R H6AA 0.9700 . ?
C01R HI 0.9700 . ?
C01R C02E 1.510(5) . ?
C01S H7AA 0.9700 . ?
C01S HJ 0.9700 . ?
C01S C021 1.526(4) . ?
C01T H8AA 0.9700 . ?
C01T HK 0.9700 . ?
C01T C025 1.518(5) . ?
C01U H9AA 0.9700 . ?
C01U HL 0.9700 . ?
C01U C024 1.522(5) . ?
C01U C02A 1.522(5) . ?
C01V H0BA 0.9700 . ?
C01V HM 0.9700 . ?
C01V C023 1.514(4) . ?
C01W H1BA 0.9700 . ?
C01W HN 0.9700 . ?
C01X H2BA 0.9700 . ?
C01X HO 0.9700 . ?
C01X C02C 1.519(5) . ?
C01Y H3BA 0.9700 . ?
C01Y HP 0.9700 . ?
C01Y C02F 1.521(5) . ?
C01Z H4BA 0.9700 . ?
C01Z HQ 0.9700 . ?
C01Z C029 1.529(5) . ?
C01Z C02H 1.530(5) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C02Q 1.517(5) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C029 1.521(5) . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C022 C028 1.514(5) . ?
C023 H02G 0.9700 . ?
C023 H02H 0.9700 . ?
C023 C024 1.524(5) . ?
C024 H02I 0.9700 . ?
C024 H02J 0.9700 . ?
C025 H02K 0.9700 . ?
C025 H02L 0.9700 . ?
C025 C02N 1.523(5) . ?
C026 H02M 0.9700 . ?
C026 H02N 0.9700 . ?
C026 C02D 1.519(5) . ?
C027 H02O 0.9700 . ?
C027 H02P 0.9700 . ?
C027 C02F 1.515(5) . ?
C027 C02I 1.511(5) . ?
C028 H02Q 0.9700 . ?
C028 H02R 0.9700 . ?
C028 C02J 1.523(5) . ?
C029 H02S 0.9700 . ?
C029 H02T 0.9700 . ?
C02A H02U 0.9700 . ?
C02A H02V 0.9700 . ?
C02A C02R 1.526(5) . ?
C02B H02W 0.9700 . ?
C02B H02X 0.9700 . ?
C02B C02M 1.531(6) . ?
C02C H02Y 0.9700 . ?
C02C HR 0.9700 . ?
C02C C02P 1.525(5) . ?
C02D H02Z 0.9700 . ?
C02D HS 0.9700 . ?
C02D C02L 1.531(5) . ?
C02E H02 0.9700 . ?
C02E HT 0.9700 . ?
C02E C02S 1.544(5) . ?
C02F H5BA 0.9700 . ?
C02F HU 0.9700 . ?
C02G H6BA 0.9700 . ?
C02G HV 0.9700 . ?
C02G C02H 1.518(5) . ?
C02G C02T 1.529(6) . ?
C02H H7BA 0.9700 . ?
C02H HW 0.9700 . ?
C02I H8BA 0.9700 . ?
C02I HX 0.9700 . ?
C02I C02K 1.514(5) . ?
C02J H9BA 0.9700 . ?
C02J HY 0.9700 . ?
C02J C02X 1.487(6) . ?
C02K H0CA 0.9700 . ?
C02K HZ 0.9700 . ?
C02K C02W 1.508(6) . ?
C02L H1CA 0.9600 . ?
C02L H5DA 0.9600 . ?
C02L H6DA 0.9600 . ?
C02M H2CA 0.9600 . ?
C02M H7DA 0.9600 . ?
C02M H8DA 0.9600 . ?
C02N H3CA 0.9700 . ?
C02N H9DA 0.9700 . ?
C02N C035 1.516(7) . ?
C02O H4CA 0.9700 . ?
C02O H0EA 0.9700 . ?
C02O C02V 1.535(6) . ?
C02O C02Y 1.512(7) . ?
C02P H5CA 0.9700 . ?
C02P H1EA 0.9700 . ?
C02P C030 1.516(6) . ?
C02Q H6CA 0.9700 . ?
C02Q H2EA 0.9700 . ?
C02Q C037 1.512(6) . ?
C02R H7CA 0.9600 . ?
C02R H3EA 0.9600 . ?
C02R H4EA 0.9600 . ?
C02S H8CA 0.9700 . ?
C02S H5EA 0.9700 . ?
C02S C02V 1.493(6) . ?
C02T H9CA 0.9600 . ?
C02T H6EA 0.9600 . ?
C02T H7EA 0.9600 . ?
N02U C031 1.084(11) . ?
C02V H0DA 0.9700 . ?
C02V H8EA 0.9700 . ?
C02W H1DA 0.9600 . ?
C02W H9EA 0.9600 . ?
C02W H0FA 0.9600 . ?
C02X H2DA 0.9700 . ?
C02X H1FA 0.9700 . ?
C02X C034 1.541(7) . ?
C02Y H3DA 0.9700 . ?
C02Y H2FA 0.9700 . ?
C02Y C033 1.490(7) . ?
C02Z H4DA 0.9700 . ?
C02Z H3FA 0.9700 . ?
C02Z C039 1.497(7) . ?
C02Z C03A 1.476(8) . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 0.9600 . ?
C031 C03D 1.807(17) . ?
C032 N036 1.085(10) . ?
C032 C03E 1.483(14) . ?
C033 H03D 0.9600 . ?
C033 H03E 0.9600 . ?
C033 H03F 0.9600 . ?
C034 H03G 0.9700 . ?
C034 H03H 0.9700 . ?
C034 C03B 1.440(8) . ?
C035 H03I 0.9600 . ?
C035 H03J 0.9600 . ?
C035 H03K 0.9600 . ?
C037 H03L 0.9700 . ?
C037 H03M 0.9700 . ?
C037 C038 1.380(9) . ?
C038 H03N 0.9700 . ?
C038 H03O 0.9700 . ?
C038 C03A 1.595(8) . ?
C039 H03P 0.9600 . ?
C039 H03Q 0.9600 . ?
C039 H03R 0.9600 . ?
C03A H03S 0.9700 . ?
C03A H03T 0.9700 . ?
C03B H03U 0.9600 . ?
C03B H03V 0.9600 . ?
C03B H03W 0.9600 . ?
C03C H03X 0.9300 . ?
C03C C03E 1.329(13) . ?
C03C C03F 1.81(2) . ?
C03D H03Y 0.9300 . ?
C03D C03F 1.087(15) . ?
C03E H03Z 0.9300 . ?
C03F H03 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B O001 C017 116.1(2) . . ?
C00E O002 C014 117.5(2) . . ?
C012 O003 C01B 116.6(2) . . ?
C00S O004 C01L 116.6(2) . . ?
C00K O005 C01N 119.0(2) . . ?
C00D O006 C01R 118.6(3) . . ?
C00X O007 C01Q 117.6(2) . . ?
C00H O008 C01S 117.9(3) . . ?
C00Q O009 C01I 118.1(2) . . ?
C00U O00A C020 117.6(3) . . ?
O001 C00B C00T 117.2(3) . . ?
O001 C00B C016 122.7(3) . . ?
C00T C00B C016 120.1(3) . . ?
C00D C00C H00C 119.0 . . ?
C00I C00C H00C 119.0 . . ?
C00I C00C C00D 121.9(3) . . ?
O006 C00D C00C 123.9(3) . . ?
O006 C00D C00M 116.5(3) . . ?
C00C C00D C00M 119.6(3) . . ?
O002 C00E C00I 116.7(3) . . ?
O002 C00E C00J 123.8(3) . . ?
C00J C00E C00I 119.5(3) . . ?
C00S C00F C01H 120.7(3) . . ?
C00V C00F C00S 118.6(3) . . ?
C00V C00F C01H 120.7(3) . . ?
C00L C00G C01E 118.9(3) . . ?
C00X C00G C00L 119.0(3) . . ?
C00X C00G C01E 122.0(3) . . ?
O008 C00H C00Z 123.3(3) . . ?
C00R C00H O008 116.5(3) . . ?
C00R C00H C00Z 120.2(3) . . ?
C00C C00I C00E 118.5(3) . . ?
C00C C00I C00N 121.7(3) . . ?
C00E C00I C00N 119.7(3) . . ?
C00E C00J H00J 119.1 . . ?
C00M C00J C00E 121.8(3) . . ?
C00M C00J H00J 119.1 . . ?
O005 C00K C00V 123.7(3) . . ?
O005 C00K C015 116.0(3) . . ?
C015 C00K C00V 120.4(3) . . ?
C00G C00L H00L 119.7 . . ?
C00Q C00L C00G 120.6(3) . . ?
C00Q C00L H00L 119.7 . . ?
C00D C00M C013 120.7(3) . . ?
C00J C00M C00D 118.6(3) . . ?
C00J C00M C013 120.7(3) . . ?
C00I C00N H00A 109.6 . . ?
C00I C00N H00B 109.6 . . ?
H00A C00N H00B 108.1 . . ?
C015 C00N C00I 110.4(2) . . ?
C015 C00N H00A 109.6 . . ?
C015 C00N H00B 109.6 . . ?
C00Q C00O C00Y 118.7(3) . . ?
C00Q C00O C01H 121.2(3) . . ?
C00Y C00O C01H 120.1(3) . . ?
C012 C00P C013 121.1(3) . . ?
C019 C00P C012 118.5(3) . . ?
C019 C00P C013 120.4(3) . . ?
O009 C00Q C00L 123.1(3) . . ?
O009 C00Q C00O 116.3(3) . . ?
C00O C00Q C00L 120.6(3) . . ?
C00H C00R C016 119.3(3) . . ?
C00H C00R C01E 121.6(3) . . ?
C016 C00R C01E 119.1(3) . . ?
O004 C00S C00F 116.8(3) . . ?
O004 C00S C011 122.8(3) . . ?
C011 C00S C00F 120.3(3) . . ?
C00B C00T C00Z 119.0(3) . . ?
C00B C00T C01F 121.5(3) . . ?
C00Z C00T C01F 119.5(3) . . ?
O00A C00U C00W 115.9(3) . . ?
O00A C00U C019 123.9(3) . . ?
C019 C00U C00W 120.2(3) . . ?
C00F C00V C00K 120.9(3) . . ?
C00F C00V H00V 119.5 . . ?
C00K C00V H00V 119.5 . . ?
C00U C00W C01F 121.2(3) . . ?
C010 C00W C00U 118.2(3) . . ?
C010 C00W C01F 120.6(3) . . ?
O007 C00X C00Y 122.8(3) . . ?
C00G C00X O007 116.6(3) . . ?
C00G C00X C00Y 120.6(3) . . ?
C00O C00Y H00Y 119.8 . . ?
C00X C00Y C00O 120.5(3) . . ?
C00X C00Y H00Y 119.8 . . ?
C00H C00Z C00T 120.5(3) . . ?
C00H C00Z H00Z 119.7 . . ?
C00T C00Z H00Z 119.7 . . ?
C00W C010 H010 119.1 . . ?
C012 C010 C00W 121.9(3) . . ?
C012 C010 H010 119.1 . . ?
C00S C011 H011 119.5 . . ?
C00S C011 C015 121.1(3) . . ?
C015 C011 H011 119.5 . . ?
O003 C012 C00P 115.9(3) . . ?
O003 C012 C010 124.1(3) . . ?
C010 C012 C00P 119.9(3) . . ?
C00M C013 H01A 109.4 . . ?
C00M C013 H01B 109.4 . . ?
C00P C013 C00M 111.3(3) . . ?
C00P C013 H01A 109.4 . . ?
C00P C013 H01B 109.4 . . ?
H01A C013 H01B 108.0 . . ?
O002 C014 H01C 110.0 . . ?
O002 C014 H01D 110.0 . . ?
O002 C014 C01J 108.6(2) . . ?
H01C C014 H01D 108.4 . . ?
C01J C014 H01C 110.0 . . ?
C01J C014 H01D 110.0 . . ?
C00K C015 C00N 120.7(3) . . ?
C00K C015 C011 118.7(3) . . ?
C011 C015 C00N 120.5(3) . . ?
C00B C016 C00R 120.9(3) . . ?
C00B C016 H016 119.5 . . ?
C00R C016 H016 119.5 . . ?
O001 C017 H01E 109.6 . . ?
O001 C017 H01F 109.6 . . ?
O001 C017 C01D 110.5(3) . . ?
H01E C017 H01F 108.1 . . ?
C01D C017 H01E 109.6 . . ?
C01D C017 H01F 109.6 . . ?
H01G C018 H01H 107.6 . . ?
C01A C018 H01G 108.7 . . ?
C01A C018 H01H 108.7 . . ?
C01G C018 H01G 108.7 . . ?
C01G C018 H01H 108.7 . . ?
C01G C018 C01A 114.3(3) . . ?
C00P C019 H019 119.4 . . ?
C00U C019 C00P 121.3(3) . . ?
C00U C019 H019 119.4 . . ?
C018 C01A H01I 109.7 . . ?
C018 C01A H01J 109.7 . . ?
H01I C01A H01J 108.2 . . ?
C01B C01A C018 109.8(3) . . ?
C01B C01A H01I 109.7 . . ?
C01B C01A H01J 109.7 . . ?
O003 C01B C01A 108.6(2) . . ?
O003 C01B H01K 110.0 . . ?
O003 C01B H01L 110.0 . . ?
C01A C01B H01K 110.0 . . ?
C01A C01B H01L 110.0 . . ?
H01K C01B H01L 108.4 . . ?
H01M C01C H01N 107.7 . . ?
C01G C01C H01M 108.8 . . ?
C01G C01C H01N 108.8 . . ?
C02B C01C H01M 108.8 . . ?
C02B C01C H01N 108.8 . . ?
C02B C01C C01G 113.8(3) . . ?
C017 C01D H01O 109.5 . . ?
C017 C01D H01P 109.5 . . ?
C017 C01D C01M 110.6(3) . . ?
H01O C01D H01P 108.1 . . ?
C01M C01D H01O 109.5 . . ?
C01M C01D H01P 109.5 . . ?
C00G C01E H01Q 109.8 . . ?
C00G C01E H01R 109.8 . . ?
C00R C01E C00G 109.5(2) . . ?
C00R C01E H01Q 109.8 . . ?
C00R C01E H01R 109.8 . . ?
H01Q C01E H01R 108.2 . . ?
C00T C01F H01S 109.2 . . ?
C00T C01F H01T 109.2 . . ?
C00W C01F C00T 112.2(2) . . ?
C00W C01F H01S 109.2 . . ?
C00W C01F H01T 109.2 . . ?
H01S C01F H01T 107.9 . . ?
C018 C01G C01C 111.7(3) . . ?
C018 C01G H01U 109.3 . . ?
C018 C01G H01V 109.3 . . ?
C01C C01G H01U 109.3 . . ?
C01C C01G H01V 109.3 . . ?
H01U C01G H01V 107.9 . . ?
C00F C01H C00O 113.1(2) . . ?
C00F C01H H01W 109.0 . . ?
C00F C01H H01X 109.0 . . ?
C00O C01H H01W 109.0 . . ?
C00O C01H H01X 109.0 . . ?
H01W C01H H01X 107.8 . . ?
O009 C01I H01Y 110.2 . . ?
O009 C01I H 110.2 . . ?
O009 C01I C022 107.6(3) . . ?
H01Y C01I H 108.5 . . ?
C022 C01I H01Y 110.2 . . ?
C022 C01I H 110.2 . . ?
C014 C01J H01Z 109.1 . . ?
C014 C01J HA 109.1 . . ?
C014 C01J C01P 112.6(3) . . ?
H01Z C01J HA 107.8 . . ?
C01P C01J H01Z 109.1 . . ?
C01P C01J HA 109.1 . . ?
H01 C01K HB 107.7 . . ?
C01W C01K H01 108.9 . . ?
C01W C01K HB 108.9 . . ?
C01W C01K C01X 113.5(3) . . ?
C01X C01K H01 108.9 . . ?
C01X C01K HB 108.9 . . ?
O004 C01L H0AA 109.8 . . ?
O004 C01L HC 109.8 . . ?
O004 C01L C01Y 109.6(3) . . ?
H0AA C01L HC 108.2 . . ?
C01Y C01L H0AA 109.8 . . ?
C01Y C01L HC 109.8 . . ?
C01D C01M H1AA 108.6 . . ?
C01D C01M HD 108.6 . . ?
H1AA C01M HD 107.6 . . ?
C01T C01M C01D 114.5(3) . . ?
C01T C01M H1AA 108.6 . . ?
C01T C01M HD 108.6 . . ?
O005 C01N H2AA 110.1 . . ?
O005 C01N HE 110.1 . . ?
O005 C01N C01V 108.2(3) . . ?
H2AA C01N HE 108.4 . . ?
C01V C01N H2AA 110.1 . . ?
C01V C01N HE 110.1 . . ?
H3AA C01O HF 107.7 . . ?
C01P C01O H3AA 108.8 . . ?
C01P C01O HF 108.8 . . ?
C01P C01O C026 113.7(3) . . ?
C026 C01O H3AA 108.8 . . ?
C026 C01O HF 108.8 . . ?
C01J C01P H4AA 109.1 . . ?
C01J C01P HG 109.1 . . ?
C01O C01P C01J 112.6(3) . . ?
C01O C01P H4AA 109.1 . . ?
C01O C01P HG 109.1 . . ?
H4AA C01P HG 107.8 . . ?
O007 C01Q H5AA 110.0 . . ?
O007 C01Q HH 110.0 . . ?
O007 C01Q C01W 108.4(3) . . ?
H5AA C01Q HH 108.4 . . ?
C01W C01Q H5AA 110.0 . . ?
C01W C01Q HH 110.0 . . ?
O006 C01R H6AA 110.3 . . ?
O006 C01R HI 110.3 . . ?
O006 C01R C02E 107.0(3) . . ?
H6AA C01R HI 108.6 . . ?
C02E C01R H6AA 110.3 . . ?
C02E C01R HI 110.3 . . ?
O008 C01S H7AA 110.3 . . ?
O008 C01S HJ 110.3 . . ?
O008 C01S C021 107.3(3) . . ?
H7AA C01S HJ 108.5 . . ?
C021 C01S H7AA 110.3 . . ?
C021 C01S HJ 110.3 . . ?
C01M C01T H8AA 109.0 . . ?
C01M C01T HK 109.0 . . ?
C01M C01T C025 113.0(3) . . ?
H8AA C01T HK 107.8 . . ?
C025 C01T H8AA 109.0 . . ?
C025 C01T HK 109.0 . . ?
H9AA C01U HL 107.6 . . ?
C024 C01U H9AA 108.7 . . ?
C024 C01U HL 108.7 . . ?
C024 C01U C02A 114.3(3) . . ?
C02A C01U H9AA 108.7 . . ?
C02A C01U HL 108.7 . . ?
C01N C01V H0BA 109.3 . . ?
C01N C01V HM 109.3 . . ?
H0BA C01V HM 108.0 . . ?
C023 C01V C01N 111.5(3) . . ?
C023 C01V H0BA 109.3 . . ?
C023 C01V HM 109.3 . . ?
C01K C01W H1BA 109.3 . . ?
C01K C01W HN 109.3 . . ?
C01Q C01W C01K 111.7(3) . . ?
C01Q C01W H1BA 109.3 . . ?
C01Q C01W HN 109.3 . . ?
H1BA C01W HN 107.9 . . ?
C01K C01X H2BA 109.0 . . ?
C01K C01X HO 109.0 . . ?
H2BA C01X HO 107.8 . . ?
C02C C01X C01K 113.0(3) . . ?
C02C C01X H2BA 109.0 . . ?
C02C C01X HO 109.0 . . ?
C01L C01Y H3BA 109.6 . . ?
C01L C01Y HP 109.6 . . ?
C01L C01Y C02F 110.2(3) . . ?
H3BA C01Y HP 108.1 . . ?
C02F C01Y H3BA 109.6 . . ?
C02F C01Y HP 109.6 . . ?
H4BA C01Z HQ 107.7 . . ?
C029 C01Z H4BA 108.9 . . ?
C029 C01Z HQ 108.9 . . ?
C029 C01Z C02H 113.3(3) . . ?
C02H C01Z H4BA 108.9 . . ?
C02H C01Z HQ 108.9 . . ?
O00A C020 H02A 110.3 . . ?
O00A C020 H02B 110.3 . . ?
O00A C020 C02Q 107.0(3) . . ?
H02A C020 H02B 108.6 . . ?
C02Q C020 H02A 110.3 . . ?
C02Q C020 H02B 110.3 . . ?
C01S C021 H02C 109.4 . . ?
C01S C021 H02D 109.4 . . ?
H02C C021 H02D 108.0 . . ?
C029 C021 C01S 111.4(3) . . ?
C029 C021 H02C 109.4 . . ?
C029 C021 H02D 109.4 . . ?
C01I C022 H02E 108.8 . . ?
C01I C022 H02F 108.8 . . ?
C01I C022 C028 113.7(3) . . ?
H02E C022 H02F 107.7 . . ?
C028 C022 H02E 108.8 . . ?
C028 C022 H02F 108.8 . . ?
C01V C023 H02G 108.7 . . ?
C01V C023 H02H 108.7 . . ?
C01V C023 C024 114.1(3) . . ?
H02G C023 H02H 107.6 . . ?
C024 C023 H02G 108.7 . . ?
C024 C023 H02H 108.7 . . ?
C01U C024 C023 112.8(3) . . ?
C01U C024 H02I 109.0 . . ?
C01U C024 H02J 109.0 . . ?
C023 C024 H02I 109.0 . . ?
C023 C024 H02J 109.0 . . ?
H02I C024 H02J 107.8 . . ?
C01T C025 H02K 108.6 . . ?
C01T C025 H02L 108.6 . . ?
C01T C025 C02N 114.6(3) . . ?
H02K C025 H02L 107.6 . . ?
C02N C025 H02K 108.6 . . ?
C02N C025 H02L 108.6 . . ?
C01O C026 H02M 108.9 . . ?
C01O C026 H02N 108.9 . . ?
H02M C026 H02N 107.7 . . ?
C02D C026 C01O 113.3(3) . . ?
C02D C026 H02M 108.9 . . ?
C02D C026 H02N 108.9 . . ?
H02O C027 H02P 107.7 . . ?
C02F C027 H02O 108.8 . . ?
C02F C027 H02P 108.8 . . ?
C02I C027 H02O 108.8 . . ?
C02I C027 H02P 108.8 . . ?
C02I C027 C02F 113.9(3) . . ?
C022 C028 H02Q 109.2 . . ?
C022 C028 H02R 109.2 . . ?
C022 C028 C02J 112.2(3) . . ?
H02Q C028 H02R 107.9 . . ?
C02J C028 H02Q 109.2 . . ?
C02J C028 H02R 109.2 . . ?
C01Z C029 H02S 109.0 . . ?
C01Z C029 H02T 109.0 . . ?
C021 C029 C01Z 112.9(3) . . ?
C021 C029 H02S 109.0 . . ?
C021 C029 H02T 109.0 . . ?
H02S C029 H02T 107.8 . . ?
C01U C02A H02U 109.1 . . ?
C01U C02A H02V 109.1 . . ?
C01U C02A C02R 112.4(3) . . ?
H02U C02A H02V 107.9 . . ?
C02R C02A H02U 109.1 . . ?
C02R C02A H02V 109.1 . . ?
C01C C02B H02W 109.2 . . ?
C01C C02B H02X 109.2 . . ?
C01C C02B C02M 112.1(3) . . ?
H02W C02B H02X 107.9 . . ?
C02M C02B H02W 109.2 . . ?
C02M C02B H02X 109.2 . . ?
C01X C02C H02Y 108.7 . . ?
C01X C02C HR 108.7 . . ?
C01X C02C C02P 114.3(3) . . ?
H02Y C02C HR 107.6 . . ?
C02P C02C H02Y 108.7 . . ?
C02P C02C HR 108.7 . . ?
C026 C02D H02Z 109.0 . . ?
C026 C02D HS 109.0 . . ?
C026 C02D C02L 112.9(3) . . ?
H02Z C02D HS 107.8 . . ?
C02L C02D H02Z 109.0 . . ?
C02L C02D HS 109.0 . . ?
C01R C02E H02 109.0 . . ?
C01R C02E HT 109.0 . . ?
C01R C02E C02S 113.1(3) . . ?
H02 C02E HT 107.8 . . ?
C02S C02E H02 109.0 . . ?
C02S C02E HT 109.0 . . ?
C01Y C02F H5BA 108.7 . . ?
C01Y C02F HU 108.7 . . ?
C027 C02F C01Y 114.1(3) . . ?
C027 C02F H5BA 108.7 . . ?
C027 C02F HU 108.7 . . ?
H5BA C02F HU 107.6 . . ?
H6BA C02G HV 107.8 . . ?
C02H C02G H6BA 109.0 . . ?
C02H C02G HV 109.0 . . ?
C02H C02G C02T 113.0(4) . . ?
C02T C02G H6BA 109.0 . . ?
C02T C02G HV 109.0 . . ?
C01Z C02H H7BA 109.0 . . ?
C01Z C02H HW 109.0 . . ?
C02G C02H C01Z 113.1(3) . . ?
C02G C02H H7BA 109.0 . . ?
C02G C02H HW 109.0 . . ?
H7BA C02H HW 107.8 . . ?
C027 C02I H8BA 108.6 . . ?
C027 C02I HX 108.6 . . ?
C027 C02I C02K 114.6(4) . . ?
H8BA C02I HX 107.6 . . ?
C02K C02I H8BA 108.6 . . ?
C02K C02I HX 108.6 . . ?
C028 C02J H9BA 108.1 . . ?
C028 C02J HY 108.1 . . ?
H9BA C02J HY 107.3 . . ?
C02X C02J C028 116.6(4) . . ?
C02X C02J H9BA 108.1 . . ?
C02X C02J HY 108.1 . . ?
C02I C02K H0CA 108.6 . . ?
C02I C02K HZ 108.6 . . ?
H0CA C02K HZ 107.6 . . ?
C02W C02K C02I 114.6(4) . . ?
C02W C02K H0CA 108.6 . . ?
C02W C02K HZ 108.6 . . ?
C02D C02L H1CA 109.5 . . ?
C02D C02L H5DA 109.5 . . ?
C02D C02L H6DA 109.5 . . ?
H1CA C02L H5DA 109.5 . . ?
H1CA C02L H6DA 109.5 . . ?
H5DA C02L H6DA 109.5 . . ?
C02B C02M H2CA 109.5 . . ?
C02B C02M H7DA 109.5 . . ?
C02B C02M H8DA 109.5 . . ?
H2CA C02M H7DA 109.5 . . ?
H2CA C02M H8DA 109.5 . . ?
H7DA C02M H8DA 109.5 . . ?
C025 C02N H3CA 108.9 . . ?
C025 C02N H9DA 108.9 . . ?
H3CA C02N H9DA 107.7 . . ?
C035 C02N C025 113.3(4) . . ?
C035 C02N H3CA 108.9 . . ?
C035 C02N H9DA 108.9 . . ?
H4CA C02O H0EA 108.0 . . ?
C02V C02O H4CA 109.4 . . ?
C02V C02O H0EA 109.4 . . ?
C02Y C02O H4CA 109.4 . . ?
C02Y C02O H0EA 109.4 . . ?
C02Y C02O C02V 111.3(4) . . ?
C02C C02P H5CA 109.0 . . ?
C02C C02P H1EA 109.0 . . ?
H5CA C02P H1EA 107.8 . . ?
C030 C02P C02C 113.1(4) . . ?
C030 C02P H5CA 109.0 . . ?
C030 C02P H1EA 109.0 . . ?
C020 C02Q H6CA 108.6 . . ?
C020 C02Q H2EA 108.6 . . ?
H6CA C02Q H2EA 107.6 . . ?
C037 C02Q C020 114.8(4) . . ?
C037 C02Q H6CA 108.6 . . ?
C037 C02Q H2EA 108.6 . . ?
C02A C02R H7CA 109.5 . . ?
C02A C02R H3EA 109.5 . . ?
C02A C02R H4EA 109.5 . . ?
H7CA C02R H3EA 109.5 . . ?
H7CA C02R H4EA 109.5 . . ?
H3EA C02R H4EA 109.5 . . ?
C02E C02S H8CA 108.6 . . ?
C02E C02S H5EA 108.6 . . ?
H8CA C02S H5EA 107.6 . . ?
C02V C02S C02E 114.5(4) . . ?
C02V C02S H8CA 108.6 . . ?
C02V C02S H5EA 108.6 . . ?
C02G C02T H9CA 109.5 . . ?
C02G C02T H6EA 109.5 . . ?
C02G C02T H7EA 109.5 . . ?
H9CA C02T H6EA 109.5 . . ?
H9CA C02T H7EA 109.5 . . ?
H6EA C02T H7EA 109.5 . . ?
C02O C02V H0DA 109.0 . . ?
C02O C02V H8EA 109.0 . . ?
C02S C02V C02O 112.8(4) . . ?
C02S C02V H0DA 109.0 . . ?
C02S C02V H8EA 109.0 . . ?
H0DA C02V H8EA 107.8 . . ?
C02K C02W H1DA 109.5 . . ?
C02K C02W H9EA 109.5 . . ?
C02K C02W H0FA 109.5 . . ?
H1DA C02W H9EA 109.5 . . ?
H1DA C02W H0FA 109.5 . . ?
H9EA C02W H0FA 109.5 . . ?
C02J C02X H2DA 108.7 . . ?
C02J C02X H1FA 108.7 . . ?
C02J C02X C034 114.0(4) . . ?
H2DA C02X H1FA 107.6 . . ?
C034 C02X H2DA 108.7 . . ?
C034 C02X H1FA 108.7 . . ?
C02O C02Y H3DA 108.9 . . ?
C02O C02Y H2FA 108.9 . . ?
H3DA C02Y H2FA 107.7 . . ?
C033 C02Y C02O 113.6(5) . . ?
C033 C02Y H3DA 108.9 . . ?
C033 C02Y H2FA 108.9 . . ?
H4DA C02Z H3FA 107.5 . . ?
C039 C02Z H4DA 108.5 . . ?
C039 C02Z H3FA 108.5 . . ?
C03A C02Z H4DA 108.5 . . ?
C03A C02Z H3FA 108.5 . . ?
C03A C02Z C039 115.2(5) . . ?
C02P C030 H03A 109.5 . . ?
C02P C030 H03B 109.5 . . ?
C02P C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
N02U C031 C03D 166.0(10) . . ?
N036 C032 C03E 177.3(9) . . ?
C02Y C033 H03D 109.5 . . ?
C02Y C033 H03E 109.5 . . ?
C02Y C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C02X C034 H03G 108.4 . . ?
C02X C034 H03H 108.4 . . ?
H03G C034 H03H 107.5 . . ?
C03B C034 C02X 115.3(5) . . ?
C03B C034 H03G 108.4 . . ?
C03B C034 H03H 108.4 . . ?
C02N C035 H03I 109.5 . . ?
C02N C035 H03J 109.5 . . ?
C02N C035 H03K 109.5 . . ?
H03I C035 H03J 109.5 . . ?
H03I C035 H03K 109.5 . . ?
H03J C035 H03K 109.5 . . ?
C02Q C037 H03L 107.9 . . ?
C02Q C037 H03M 107.9 . . ?
H03L C037 H03M 107.2 . . ?
C038 C037 C02Q 117.5(5) . . ?
C038 C037 H03L 107.9 . . ?
C038 C037 H03M 107.9 . . ?
C037 C038 H03N 109.0 . . ?
C037 C038 H03O 109.0 . . ?
C037 C038 C03A 112.9(5) . . ?
H03N C038 H03O 107.8 . . ?
C03A C038 H03N 109.0 . . ?
C03A C038 H03O 109.0 . . ?
C02Z C039 H03P 109.5 . . ?
C02Z C039 H03Q 109.5 . . ?
C02Z C039 H03R 109.5 . . ?
H03P C039 H03Q 109.5 . . ?
H03P C039 H03R 109.5 . . ?
H03Q C039 H03R 109.5 . . ?
C02Z C03A C038 109.4(6) . . ?
C02Z C03A H03S 109.8 . . ?
C02Z C03A H03T 109.8 . . ?
C038 C03A H03S 109.8 . . ?
C038 C03A H03T 109.8 . . ?
H03S C03A H03T 108.2 . . ?
C034 C03B H03U 109.5 . . ?
C034 C03B H03V 109.5 . . ?
C034 C03B H03W 109.5 . . ?
H03U C03B H03V 109.5 . . ?
H03U C03B H03W 109.5 . . ?
H03V C03B H03W 109.5 . . ?
C03E C03C H03X 114.9 . . ?
C03E C03C C03F 130.3(11) . . ?
C03F C03C H03X 114.9 . . ?
C031 C03D H03Y 133.2 . . ?
C03F C03D C031 93.6(15) . . ?
C03F C03D H03Y 133.2 . . ?
C032 C03E H03Z 119.0 . . ?
C03C C03E C032 121.9(9) . . ?
C03C C03E H03Z 119.0 . . ?
C03C C03F H03 133.3 . . ?
C03D C03F C03C 93.4(16) . . ?
C03D C03F H03 133.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.339 0.151 0.768 9.6 0.1 ?
2 0.396 0.782 0.086 16.2 0.1 ?
3 0.604 0.218 0.914 16.2 0.1 ?
4 0.661 0.849 0.232 9.6 0.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.465
# start Validation Reply Form
_vrf_PLAT097_h7-1                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.52 eA-3  
RESPONSE:The residual density should be a ghost peak.
;
# end Validation Reply Form

