# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_cu_shr3_0m
_database_code_depnum_ccdc_archive 'CCDC 2107786'
loop_
_audit_author_name
_audit_author_address
RongChen
;wuhan university
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H37 N O4), 2(C3 H8 O), H2 O'
_chemical_formula_sum            'C62 H92 N2 O11'
_chemical_formula_weight         1041.37

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   11.2135(2)
_cell_length_b                   20.8037(5)
_cell_length_c                   25.7149(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.6200(10)
_cell_angle_gamma                90
_cell_volume                     5996.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9470
_cell_measurement_theta_min      4.48
_cell_measurement_theta_max      68.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   0.3368
_exptl_transmission_factor_max   0.5853
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60964
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         69.464
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             19434
_reflns_number_gt                18955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.791

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1073P)²+2.8981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         19434
_refine_ls_number_parameters     1387
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O17 O 0.5095(3) 0.8154(2) 0.5452(2) 0.0750(13) Uani 1 1 d . . . . .
H129 H 0.5196 0.8147 0.5130 0.113 Uiso 1 1 calc R U . . .
O1 O 0.8475(3) 0.52774(14) 0.89245(12) 0.0358(6) Uani 1 1 d . . . . .
H139 H 0.9184 0.5230 0.9033 0.054 Uiso 1 1 calc R U . . .
O1S O 0.1174(4) 0.8303(2) 0.0451(2) 0.0767(13) Uani 1 1 d . . . . .
O2 O 0.8998(2) 0.70999(13) 1.00021(12) 0.0335(6) Uani 1 1 d . . . . .
H138 H 0.8291 0.7062 0.9889 0.050 Uiso 1 1 calc R U . . .
O2S O 0.0637(5) 0.4890(3) 0.4892(3) 0.106(2) Uani 1 1 d . . . . .
O3 O 0.6207(2) 0.52503(14) 0.98446(12) 0.0359(6) Uani 1 1 d . . . . .
H137 H 0.5881 0.4888 0.9862 0.054 Uiso 1 1 calc R U . . .
C129 C 0.6136(9) 0.7402(4) 0.6156(3) 0.099(3) Uani 1 1 d . . . . .
H136 H 0.5878 0.7594 0.6482 0.149 Uiso 1 1 calc R U . . .
H134 H 0.6925 0.7207 0.6210 0.149 Uiso 1 1 calc R U . . .
H12C H 0.5563 0.7072 0.6042 0.149 Uiso 1 1 calc R U . . .
O4 O 1.0430(2) 0.51797(14) 0.94930(12) 0.0357(6) Uani 1 1 d . . . . .
O5 O 0.1071(2) 0.89355(13) 0.52753(11) 0.0301(6) Uani 1 1 d . . . . .
H5 H 0.1796 0.8946 0.5366 0.045 Uiso 1 1 calc R U . . .
O6 O 0.3836(2) 0.70691(15) 0.51327(13) 0.0411(7) Uani 1 1 d . . . . .
H128 H 0.4193 0.6727 0.5215 0.062 Uiso 1 1 calc R U . . .
O7 O 0.1992(3) 0.71250(15) 0.63082(12) 0.0395(7) Uani 1 1 d . . . . .
H130 H 0.1272 0.7063 0.6225 0.059 Uiso 1 1 calc R U . . .
O8 O -0.0118(3) 0.69662(15) 0.58583(12) 0.0395(7) Uani 1 1 d . . . . .
O9 O 0.6581(2) 0.72679(12) -0.02986(10) 0.0269(5) Uani 1 1 d . . . . .
H132 H 0.6123 0.6958 -0.0366 0.040 Uiso 1 1 calc R U . . .
O10 O 0.9040(2) 0.89252(14) 0.07961(11) 0.0349(6) Uani 1 1 d . . . . .
H126 H 0.9232 0.9243 0.0616 0.052 Uiso 1 1 calc R U . . .
O11 O 0.5137(2) 0.92060(12) 0.00776(10) 0.0273(5) Uani 1 1 d . . . . .
O13 O 0.5263(2) 0.60577(14) 0.53309(11) 0.0346(6) Uani 1 1 d . . . . .
O14 O 0.9390(2) 0.56550(15) 0.56438(12) 0.0358(6) Uani 1 1 d . . . . .
H14 H 0.9600 0.6019 0.5754 0.054 Uiso 1 1 calc R U . . .
O15 O 0.7232(2) 0.63759(13) 0.48588(11) 0.0319(6) Uani 1 1 d . . . . .
H125 H 0.6541 0.6348 0.4975 0.048 Uiso 1 1 calc R U . . .
O19 O 0.3452(3) 0.61004(19) 0.65383(12) 0.0525(9) Uani 1 1 d . . . . .
H19 H 0.2913 0.6353 0.6434 0.079 Uiso 1 1 calc R U . . .
O18 O 0.4954(3) 0.12958(14) 0.05299(12) 0.0357(6) Uani 1 1 d . . . . .
H18 H 0.4730 0.0953 0.0385 0.053 Uiso 1 1 calc R U . . .
O12 O 0.7310(2) 0.94812(12) -0.02315(10) 0.0271(5) Uani 1 1 d . . . . .
H12 H 0.6564 0.9465 -0.0213 0.041 Uiso 1 1 calc R U . . .
N3 N 0.4529(3) 0.85122(16) 0.06963(12) 0.0268(6) Uani 1 1 d . . . . .
H29 H 0.3914 0.8745 0.0789 0.032 Uiso 1 1 calc R U . . .
C119 C 0.7405(4) 0.3985(2) 0.82776(17) 0.0422(10) Uani 1 1 d . . . . .
H119 H 0.7276 0.3513 0.8231 0.051 Uiso 1 1 calc R U . . .
C1 C 1.0367(4) 0.7195(3) 1.2371(2) 0.0516(12) Uani 1 1 d . . . . .
H1 H 1.0177 0.7439 1.2669 0.062 Uiso 1 1 calc R U . . .
C2 C 1.0741(4) 0.6566(3) 1.2423(2) 0.0492(11) Uani 1 1 d . . . . .
H2 H 1.0802 0.6377 1.2759 0.059 Uiso 1 1 calc R U . . .
C3 C 1.1026(4) 0.6212(2) 1.19927(18) 0.0393(10) Uani 1 1 d . . . . .
H3 H 1.1270 0.5777 1.2035 0.047 Uiso 1 1 calc R U . . .
C4 C 1.0964(3) 0.6479(2) 1.14977(18) 0.0352(9) Uani 1 1 d . . . . .
C5 C 1.1320(3) 0.6092(2) 1.10271(17) 0.0346(9) Uani 1 1 d . . . . .
H5A H 1.2042 0.5839 1.1120 0.042 Uiso 1 1 calc R U . . .
H5B H 1.1530 0.6393 1.0746 0.042 Uiso 1 1 calc R U . . .
C6 C 1.0350(3) 0.5634(2) 1.08199(17) 0.0316(8) Uani 1 1 d . . . . .
H6 H 1.0154 0.5313 1.1094 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9192(3) 0.59670(19) 1.06167(17) 0.0306(8) Uani 1 1 d . . . . .
H7 H 0.9237 0.6429 1.0722 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9245(3) 0.59392(18) 1.00137(16) 0.0289(8) Uani 1 1 d . . . . .
C9 C 0.9695(3) 0.65967(19) 0.98048(17) 0.0311(8) Uani 1 1 d . . . . .
H9 H 1.0526 0.6658 0.9948 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9760(4) 0.6622(2) 0.92059(18) 0.0361(9) Uani 1 1 d . . . . .
H10 H 1.0360 0.6299 0.9093 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8542(4) 0.64631(19) 0.89333(16) 0.0321(8) Uani 1 1 d . . . . .
H11 H 0.7985 0.6827 0.9001 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8613(4) 0.6382(2) 0.83493(18) 0.0398(10) Uani 1 1 d . . . . .
H135 H 0.7827 0.6225 0.8218 0.048 Uiso 1 1 calc R U . . .
H133 H 0.9199 0.6038 0.8284 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8949(5) 0.6962(2) 0.80177(18) 0.0464(11) Uani 1 1 d . . . . .
H13 H 0.8408 0.7327 0.8102 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8775(7) 0.6800(3) 0.7448(2) 0.0744(19) Uani 1 1 d . . . . .
H14A H 0.7947 0.6666 0.7380 0.112 Uiso 1 1 calc R U . . .
H14B H 0.9313 0.6449 0.7357 0.112 Uiso 1 1 calc R U . . .
H14C H 0.8950 0.7179 0.7237 0.112 Uiso 1 1 calc R U . . .
C15 C 0.8018(3) 0.58037(18) 0.97474(16) 0.0294(8) Uani 1 1 d . . . . .
H15 H 0.7485 0.6157 0.9865 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7980(3) 0.58425(19) 0.91544(16) 0.0307(8) Uani 1 1 d . . . . .
H16 H 0.7118 0.5851 0.9045 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0226(4) 0.7290(2) 0.9084(2) 0.0429(10) Uani 1 1 d . . . . .
H17 H 1.0367 0.7567 0.9373 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0454(5) 0.7527(3) 0.8624(2) 0.0498(12) Uani 1 1 d . . . . .
C19 C 1.0959(6) 0.8196(3) 0.8585(3) 0.0669(16) Uani 1 1 d . . . . .
H19A H 1.0968 0.8400 0.8928 0.100 Uiso 1 1 calc R U . . .
H19B H 1.0463 0.8450 0.8342 0.100 Uiso 1 1 calc R U . . .
H19C H 1.1775 0.8173 0.8459 0.100 Uiso 1 1 calc R U . . .
C20 C 1.0260(6) 0.7177(3) 0.8131(2) 0.0670(16) Uani 1 1 d . . . . .
H20A H 1.0778 0.6792 0.8135 0.080 Uiso 1 1 calc R U . . .
H20B H 1.0514 0.7456 0.7842 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7469(3) 0.51865(19) 0.99536(16) 0.0306(8) Uani 1 1 d . . . . .
H21 H 0.7781 0.4812 0.9755 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7721(3) 0.5082(2) 1.05226(17) 0.0346(9) Uani 1 1 d . . . . .
C23 C 0.8028(3) 0.5688(2) 1.08275(17) 0.0325(8) Uani 1 1 d . . . . .
H23 H 0.7386 0.6007 1.0739 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8055(4) 0.5622(2) 1.14211(18) 0.0397(10) Uani 1 1 d . . . . .
H24A H 0.8607 0.5276 1.1525 0.060 Uiso 1 1 calc R U . . .
H24B H 0.7253 0.5519 1.1538 0.060 Uiso 1 1 calc R U . . .
H24C H 0.8324 0.6027 1.1579 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7666(5) 0.4500(2) 1.0724(2) 0.0505(12) Uani 1 1 d . . . . .
H25A H 0.7466 0.4143 1.0508 0.061 Uiso 1 1 calc R U . . .
H25B H 0.7827 0.4438 1.1085 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0193(3) 0.54265(18) 0.99226(17) 0.0302(8) Uani 1 1 d . . . . .
N1 N 1.0770(3) 0.52999(16) 1.03590(13) 0.0312(7) Uani 1 1 d . . . . .
H1A H 1.1374 0.5030 1.0375 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0575(4) 0.7107(2) 1.14453(19) 0.0393(10) Uani 1 1 d . . . . .
H27 H 1.0513 0.7296 1.1110 0.047 Uiso 1 1 calc R U . . .
C28 C 1.0270(4) 0.7465(2) 1.1883(2) 0.0482(12) Uani 1 1 d . . . . .
H28 H 0.9997 0.7895 1.1843 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3204(7) 0.8938(4) 0.7596(2) 0.0765(19) Uani 1 1 d . . . . .
H30A H 0.2856 0.8626 0.7833 0.115 Uiso 1 1 calc R U . . .
H30B H 0.3222 0.9363 0.7760 0.115 Uiso 1 1 calc R U . . .
H30C H 0.4019 0.8806 0.7517 0.115 Uiso 1 1 calc R U . . .
C31 C 0.2447(5) 0.8967(3) 0.70917(18) 0.0494(12) Uani 1 1 d . . . . .
H31 H 0.2848 0.9268 0.6849 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2404(4) 0.8308(2) 0.68374(17) 0.0425(10) Uani 1 1 d . . . . .
H32A H 0.1823 0.8040 0.7023 0.051 Uiso 1 1 calc R U . . .
H32B H 0.3197 0.8104 0.6886 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2064(4) 0.8300(2) 0.62535(16) 0.0329(9) Uani 1 1 d . . . . .
H33 H 0.2546 0.8642 0.6085 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2436(4) 0.7661(2) 0.60205(16) 0.0328(8) Uani 1 1 d . . . . .
H34 H 0.3326 0.7642 0.6057 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2133(3) 0.76106(19) 0.54349(16) 0.0306(8) Uani 1 1 d . . . . .
H35 H 0.2617 0.7956 0.5271 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0832(3) 0.77692(19) 0.52784(16) 0.0295(8) Uani 1 1 d . . . . .
C37 C 0.0632(3) 0.7808(2) 0.46742(16) 0.0320(8) Uani 1 1 d . . . . .
H37 H 0.0644 0.8269 0.4565 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0643(4) 0.7535(2) 0.45777(18) 0.0373(9) Uani 1 1 d . . . . .
H38 H -0.0629 0.7223 0.4282 0.045 Uiso 1 1 calc R U . . .
C39 C -0.1603(4) 0.8050(2) 0.44571(19) 0.0429(10) Uani 1 1 d . . . . .
H39A H -0.2397 0.7841 0.4447 0.051 Uiso 1 1 calc R U . . .
H39B H -0.1594 0.8369 0.4743 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1434(4) 0.8393(3) 0.39537(18) 0.0442(11) Uani 1 1 d . . . . .
C41 C -0.1698(5) 0.8072(4) 0.3486(2) 0.0648(17) Uani 1 1 d . . . . .
H41 H -0.1982 0.7641 0.3492 0.078 Uiso 1 1 calc R U . . .
C42 C -0.1548(7) 0.8375(6) 0.3026(3) 0.098(3) Uani 1 1 d . . . . .
H42 H -0.1736 0.8153 0.2711 0.118 Uiso 1 1 calc R U . . .
C43 C -0.1129(6) 0.9000(7) 0.3004(3) 0.103(4) Uani 1 1 d . . . . .
H43 H -0.1021 0.9203 0.2678 0.124 Uiso 1 1 calc R U . . .
C44 C 0.0739(4) 0.8449(2) 0.61262(16) 0.0333(8) Uani 1 1 d . . . . .
H44 H 0.0251 0.8105 0.6289 0.040 Uiso 1 1 calc R U . . .
C45 C 0.0497(3) 0.8419(2) 0.55352(16) 0.0311(8) Uani 1 1 d . . . . .
H45 H -0.0381 0.8478 0.5476 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1614(4) 0.7437(2) 0.43828(17) 0.0367(9) Uani 1 1 d . . . . .
H46 H 0.2335 0.7720 0.4394 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1290(4) 0.7336(3) 0.38017(18) 0.0457(11) Uani 1 1 d . . . . .
H47A H 0.0648 0.7018 0.3767 0.069 Uiso 1 1 calc R U . . .
H47B H 0.1992 0.7182 0.3621 0.069 Uiso 1 1 calc R U . . .
H47C H 0.1023 0.7744 0.3648 0.069 Uiso 1 1 calc R U . . .
C48 C 0.1957(4) 0.6841(2) 0.46791(18) 0.0414(10) Uani 1 1 d . . . . .
C49 C 0.2569(4) 0.6985(2) 0.51940(18) 0.0363(9) Uani 1 1 d . . . . .
H49 H 0.2431 0.6621 0.5440 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1758(7) 0.6244(3) 0.4536(3) 0.0711(18) Uani 1 1 d . . . . .
H50A H 0.1357 0.6156 0.4213 0.085 Uiso 1 1 calc R U . . .
H50B H 0.2015 0.5900 0.4755 0.085 Uiso 1 1 calc R U . . .
N2 N -0.0893(3) 0.71902(18) 0.50518(15) 0.0392(8) Uani 1 1 d . . . . .
H2A H -0.1534 0.6950 0.5082 0.047 Uiso 1 1 calc R U . . .
C52 C -0.0089(3) 0.7261(2) 0.54385(18) 0.0349(9) Uani 1 1 d . . . . .
C53 C -0.0864(5) 0.9330(4) 0.3472(3) 0.074(2) Uani 1 1 d . . . . .
H53 H -0.0584 0.9761 0.3467 0.089 Uiso 1 1 calc R U . . .
C54 C -0.1016(4) 0.9017(3) 0.3938(2) 0.0484(12) Uani 1 1 d . . . . .
H54 H -0.0829 0.9235 0.4254 0.058 Uiso 1 1 calc R U . . .
C55 C 0.0268(4) 0.9094(2) 0.63086(17) 0.0394(10) Uani 1 1 d . . . . .
H55 H -0.0253 0.9297 0.6062 0.047 Uiso 1 1 calc R U . . .
C56 C 0.0436(4) 0.9427(2) 0.67395(18) 0.0435(11) Uani 1 1 d . . . . .
C57 C 0.1220(5) 0.9239(3) 0.7200(2) 0.0626(15) Uani 1 1 d . . . . .
H57A H 0.0784 0.8916 0.7404 0.075 Uiso 1 1 calc R U . . .
H57B H 0.1331 0.9624 0.7423 0.075 Uiso 1 1 calc R U . . .
C58 C -0.0215(6) 1.0055(3) 0.6804(2) 0.0575(14) Uani 1 1 d . . . . .
H58A H -0.0744 1.0129 0.6500 0.086 Uiso 1 1 calc R U . . .
H58B H 0.0364 1.0406 0.6836 0.086 Uiso 1 1 calc R U . . .
H58C H -0.0689 1.0037 0.7118 0.086 Uiso 1 1 calc R U . . .
C59 C 0.4542(4) 0.5612(2) 0.16119(18) 0.0388(10) Uani 1 1 d . . . . .
H59 H 0.4705 0.5218 0.1788 0.047 Uiso 1 1 calc R U . . .
C60 C 0.4748(4) 0.5666(2) 0.10875(18) 0.0361(9) Uani 1 1 d . . . . .
H60 H 0.5047 0.5309 0.0902 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4520(3) 0.6245(2) 0.08292(16) 0.0309(8) Uani 1 1 d . . . . .
H61 H 0.4672 0.6282 0.0469 0.037 Uiso 1 1 calc R U . . .
C62 C 0.4071(3) 0.6767(2) 0.10975(15) 0.0290(8) Uani 1 1 d . . . . .
C63 C 0.3828(3) 0.7398(2) 0.08210(15) 0.0293(8) Uani 1 1 d . . . . .
H63A H 0.3054 0.7572 0.0931 0.035 Uiso 1 1 calc R U . . .
H63B H 0.3771 0.7322 0.0441 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4816(3) 0.78932(18) 0.09406(15) 0.0264(8) Uani 1 1 d . . . . .
H64 H 0.4912 0.7951 0.1326 0.032 Uiso 1 1 calc R U . . .
C65 C 0.6035(3) 0.77145(17) 0.07113(14) 0.0240(7) Uani 1 1 d . . . . .
H65 H 0.5985 0.7266 0.0572 0.029 Uiso 1 1 calc R U . . .
C66 C 0.6197(3) 0.81845(17) 0.02468(14) 0.0235(7) Uani 1 1 d . . . . .
C67 C 0.5904(3) 0.78478(17) -0.02817(15) 0.0248(7) Uani 1 1 d . . . . .
H67 H 0.5038 0.7731 -0.0291 0.030 Uiso 1 1 calc R U . . .
C68 C 0.6150(3) 0.82543(18) -0.07666(15) 0.0277(8) Uani 1 1 d . . . . .
H68 H 0.5609 0.8636 -0.0766 0.033 Uiso 1 1 calc R U . . .
C69 C 0.7449(3) 0.84978(18) -0.07602(15) 0.0281(8) Uani 1 1 d . . . . .
H69 H 0.7983 0.8116 -0.0792 0.034 Uiso 1 1 calc R U . . .
C70 C 0.7749(4) 0.8973(2) -0.11979(16) 0.0334(9) Uani 1 1 d . . . . .
H70A H 0.7196 0.9342 -0.1175 0.040 Uiso 1 1 calc R U . . .
H70B H 0.8564 0.9140 -0.1124 0.040 Uiso 1 1 calc R U . . .
C71 C 0.7701(4) 0.8737(2) -0.17550(16) 0.0380(9) Uani 1 1 d . . . . .
H71 H 0.8199 0.8339 -0.1781 0.046 Uiso 1 1 calc R U . . .
C72 C 0.8224(5) 0.9261(2) -0.21019(18) 0.0471(11) Uani 1 1 d . . . . .
H72A H 0.9039 0.9360 -0.1981 0.071 Uiso 1 1 calc R U . . .
H72B H 0.7731 0.9649 -0.2084 0.071 Uiso 1 1 calc R U . . .
H72C H 0.8234 0.9107 -0.2462 0.071 Uiso 1 1 calc R U . . .
C73 C 0.4095(4) 0.6132(2) 0.18807(16) 0.0370(9) Uani 1 1 d . . . . .
H73 H 0.3954 0.6096 0.2242 0.044 Uiso 1 1 calc R U . . .
C74 C 0.3856(3) 0.6704(2) 0.16234(16) 0.0323(8) Uani 1 1 d . . . . .
H74 H 0.3541 0.7057 0.1809 0.039 Uiso 1 1 calc R U . . .
C75 C 0.7481(3) 0.84513(17) 0.02403(14) 0.0235(7) Uani 1 1 d . . . . .
H75 H 0.8021 0.8069 0.0243 0.028 Uiso 1 1 calc R U . . .
C76 C 0.7785(3) 0.88411(17) -0.02415(15) 0.0257(7) Uani 1 1 d . . . . .
H76 H 0.8673 0.8888 -0.0234 0.031 Uiso 1 1 calc R U . . .
C77 C 0.6430(5) 0.8585(2) -0.19453(18) 0.0447(11) Uani 1 1 d . . . . .
H77A H 0.5907 0.8946 -0.1848 0.054 Uiso 1 1 calc R U . . .
H77B H 0.6419 0.8561 -0.2330 0.054 Uiso 1 1 calc R U . . .
C78 C 0.5908(4) 0.7970(2) -0.17378(17) 0.0400(10) Uani 1 1 d . . . . .
C79 C 0.5815(4) 0.7845(2) -0.12343(17) 0.0363(9) Uani 1 1 d . . . . .
H79 H 0.5489 0.7436 -0.1156 0.044 Uiso 1 1 calc R U . . .
C80 C 0.5521(6) 0.7492(3) -0.2144(2) 0.0589(14) Uani 1 1 d . . . . .
H80A H 0.5210 0.7107 -0.1976 0.088 Uiso 1 1 calc R U . . .
H80B H 0.6204 0.7375 -0.2354 0.088 Uiso 1 1 calc R U . . .
H80C H 0.4895 0.7682 -0.2369 0.088 Uiso 1 1 calc R U . . .
C81 C 0.7773(3) 0.88214(18) 0.07424(15) 0.0269(8) Uani 1 1 d . . . . .
H81 H 0.7360 0.9247 0.0727 0.032 Uiso 1 1 calc R U . . .
C82 C 0.7359(3) 0.84538(19) 0.12182(15) 0.0285(8) Uani 1 1 d . . . . .
C83 C 0.7208(4) 0.8750(2) 0.16679(17) 0.0388(9) Uani 1 1 d . . . . .
H83A H 0.6911 0.8519 0.1955 0.047 Uiso 1 1 calc R U . . .
H83B H 0.7396 0.9193 0.1703 0.047 Uiso 1 1 calc R U . . .
C84 C 0.7091(3) 0.77510(18) 0.11168(15) 0.0266(7) Uani 1 1 d . . . . .
H84 H 0.7803 0.7569 0.0944 0.032 Uiso 1 1 calc R U . . .
C85 C 0.6893(3) 0.7341(2) 0.15988(16) 0.0327(8) Uani 1 1 d . . . . .
H85A H 0.6241 0.7524 0.1797 0.049 Uiso 1 1 calc R U . . .
H85B H 0.7625 0.7334 0.1816 0.049 Uiso 1 1 calc R U . . .
H85C H 0.6687 0.6902 0.1492 0.049 Uiso 1 1 calc R U . . .
C86 C 0.5246(3) 0.86967(17) 0.03308(14) 0.0234(7) Uani 1 1 d . . . . .
C87 C 0.7443(7) 0.6294(3) 0.28936(19) 0.0608(15) Uani 1 1 d . . . . .
H87A H 0.8298 0.6356 0.2964 0.091 Uiso 1 1 calc R U . . .
H87B H 0.7021 0.6700 0.2946 0.091 Uiso 1 1 calc R U . . .
H87C H 0.7313 0.6151 0.2533 0.091 Uiso 1 1 calc R U . . .
C88 C 0.6965(5) 0.5782(2) 0.32654(17) 0.0417(10) Uani 1 1 d . . . . .
H88 H 0.7390 0.5368 0.3200 0.050 Uiso 1 1 calc R U . . .
C89 C 0.7223(4) 0.5982(2) 0.38245(16) 0.0353(9) Uani 1 1 d . . . . .
H89A H 0.6682 0.6342 0.3906 0.042 Uiso 1 1 calc R U . . .
H89B H 0.8048 0.6151 0.3847 0.042 Uiso 1 1 calc R U . . .
C90 C 0.7101(3) 0.5472(2) 0.42466(15) 0.0300(8) Uani 1 1 d . . . . .
H90 H 0.7577 0.5089 0.4143 0.036 Uiso 1 1 calc R U . . .
C91 C 0.7675(3) 0.57455(19) 0.47518(15) 0.0282(8) Uani 1 1 d . . . . .
H91 H 0.8545 0.5796 0.4686 0.034 Uiso 1 1 calc R U . . .
C92 C 0.7588(3) 0.52862(18) 0.52158(14) 0.0245(7) Uani 1 1 d . . . . .
H92 H 0.8091 0.4906 0.5131 0.029 Uiso 1 1 calc R U . . .
C93 C 0.6326(3) 0.50192(18) 0.53091(14) 0.0244(7) Uani 1 1 d . . . . .
C94 C 0.6347(3) 0.44879(19) 0.57398(14) 0.0264(8) Uani 1 1 d . . . . .
H94 H 0.6193 0.4061 0.5571 0.032 Uiso 1 1 calc R U . . .
C95 C 0.5292(4) 0.4647(2) 0.60995(16) 0.0343(9) Uani 1 1 d . . . . .
H95 H 0.5598 0.4676 0.6468 0.041 Uiso 1 1 calc R U . . .
C96 C 0.4257(4) 0.4160(3) 0.60667(18) 0.0441(11) Uani 1 1 d . . . . .
H96A H 0.3558 0.4338 0.6244 0.053 Uiso 1 1 calc R U . . .
H96B H 0.4023 0.4085 0.5697 0.053 Uiso 1 1 calc R U . . .
C97 C 0.4618(4) 0.3531(3) 0.6317(2) 0.0520(13) Uani 1 1 d . . . . .
C98 C 0.4699(5) 0.3484(4) 0.6858(3) 0.0662(17) Uani 1 1 d . . . . .
H98 H 0.4464 0.3839 0.7064 0.079 Uiso 1 1 calc R U . . .
C99 C 0.5105(6) 0.2942(4) 0.7096(3) 0.080(2) Uani 1 1 d . . . . .
H99 H 0.5151 0.2918 0.7465 0.096 Uiso 1 1 calc R U . . .
C100 C 0.5457(6) 0.2418(4) 0.6796(4) 0.092(3) Uani 1 1 d . . . . .
H100 H 0.5756 0.2041 0.6961 0.110 Uiso 1 1 calc R U . . .
C101 C 0.5651(6) 0.5683(3) 0.3145(3) 0.0693(18) Uani 1 1 d . . . . .
H10A H 0.5237 0.6088 0.3233 0.083 Uiso 1 1 calc R U . . .
H10B H 0.5553 0.5624 0.2765 0.083 Uiso 1 1 calc R U . . .
C102 C 0.5005(5) 0.5147(3) 0.33994(18) 0.0473(11) Uani 1 1 d . . . . .
C103 C 0.5135(4) 0.4955(3) 0.38827(18) 0.0485(12) Uani 1 1 d . . . . .
H103 H 0.4732 0.4566 0.3958 0.058 Uiso 1 1 calc R U . . .
C104 C 0.5817(3) 0.5244(2) 0.43420(14) 0.0300(8) Uani 1 1 d . . . . .
H104 H 0.5357 0.5629 0.4455 0.036 Uiso 1 1 calc R U . . .
C105 C 0.5793(3) 0.47588(18) 0.47887(14) 0.0253(7) Uani 1 1 d . . . . .
H105 H 0.4942 0.4638 0.4844 0.030 Uiso 1 1 calc R U . . .
O16 O 0.6425(2) 0.41913(13) 0.46486(10) 0.0299(6) Uani 1 1 d . . . . .
H16A H 0.5955 0.3877 0.4643 0.045 Uiso 1 1 calc R U . . .
C107 C 0.8137(3) 0.55712(19) 0.57164(15) 0.0300(8) Uani 1 1 d . . . . .
H107 H 0.7768 0.6001 0.5779 0.036 Uiso 1 1 calc R U . . .
C108 C 0.7914(3) 0.5139(2) 0.61800(15) 0.0321(8) Uani 1 1 d . . . . .
C109 C 0.8000(5) 0.5372(3) 0.66513(19) 0.0535(13) Uani 1 1 d . . . . .
H10F H 0.7837 0.5106 0.6941 0.064 Uiso 1 1 calc R U . . .
H10G H 0.8224 0.5808 0.6704 0.064 Uiso 1 1 calc R U . . .
C110 C 0.7570(3) 0.44620(19) 0.60369(14) 0.0279(8) Uani 1 1 d . . . . .
H110 H 0.8167 0.4307 0.5784 0.033 Uiso 1 1 calc R U . . .
C111 C 0.4947(5) 0.3011(3) 0.6023(3) 0.0599(15) Uani 1 1 d . . . . .
H111 H 0.4886 0.3033 0.5655 0.072 Uiso 1 1 calc R U . . .
C112 C 0.5372(5) 0.2449(3) 0.6265(3) 0.076(2) Uani 1 1 d . . . . .
H112 H 0.5599 0.2091 0.6061 0.091 Uiso 1 1 calc R U . . .
N4 N 0.4905(3) 0.52801(18) 0.59261(13) 0.0352(8) Uani 1 1 d . . . . .
H4 H 0.4338 0.5493 0.6081 0.042 Uiso 1 1 calc R U . . .
C114 C 0.5458(3) 0.55158(19) 0.55205(15) 0.0280(8) Uani 1 1 d . . . . .
C29 C 0.7586(4) 0.3985(2) 0.64839(16) 0.0367(9) Uani 1 1 d . . . . .
H11A H 0.7061 0.4138 0.6756 0.055 Uiso 1 1 calc R U . . .
H11B H 0.8401 0.3943 0.6627 0.055 Uiso 1 1 calc R U . . .
H11C H 0.7305 0.3566 0.6357 0.055 Uiso 1 1 calc R U . . .
C116 C 0.4151(7) 0.4813(4) 0.3038(2) 0.0722(19) Uani 1 1 d . . . . .
H11D H 0.3806 0.4442 0.3214 0.108 Uiso 1 1 calc R U . . .
H11E H 0.4571 0.4666 0.2731 0.108 Uiso 1 1 calc R U . . .
H11F H 0.3513 0.5111 0.2931 0.108 Uiso 1 1 calc R U . . .
C117 C 0.8563(5) 0.4161(3) 0.80387(18) 0.0471(11) Uani 1 1 d . . . . .
H11G H 0.9223 0.3962 0.8238 0.071 Uiso 1 1 calc R U . . .
H11H H 0.8658 0.4629 0.8043 0.071 Uiso 1 1 calc R U . . .
H11I H 0.8566 0.4006 0.7679 0.071 Uiso 1 1 calc R U . . .
C118 C 0.6363(5) 0.4335(4) 0.8023(2) 0.077(2) Uani 1 1 d . . . . .
H11J H 0.6551 0.4794 0.7996 0.116 Uiso 1 1 calc R U . . .
H11K H 0.5654 0.4279 0.8232 0.116 Uiso 1 1 calc R U . . .
H11L H 0.6207 0.4160 0.7674 0.116 Uiso 1 1 calc R U . . .
O20 O 0.7431(3) 0.41250(14) 0.88252(11) 0.0345(6) Uani 1 1 d . . . . .
H20 H 0.7769 0.4480 0.8878 0.052 Uiso 1 1 calc R U . . .
C120 C 0.3654(7) 0.6182(4) 0.7079(2) 0.077(2) Uani 1 1 d . . . . .
H120 H 0.3912 0.6637 0.7139 0.092 Uiso 1 1 calc R U . . .
C123 C 0.6996(5) 0.8393(5) 0.5814(3) 0.081(2) Uani 1 1 d . . . . .
H12A H 0.7005 0.8682 0.5513 0.121 Uiso 1 1 calc R U . . .
H12B H 0.7788 0.8201 0.5868 0.121 Uiso 1 1 calc R U . . .
H12D H 0.6787 0.8637 0.6124 0.121 Uiso 1 1 calc R U . . .
C124 C 0.5912(5) 0.1169(3) 0.0869(3) 0.0667(17) Uani 1 1 d . . . . .
H124 H 0.5494 0.1319 0.1186 0.080 Uiso 1 1 calc R U . . .
C121 C 0.4679(10) 0.5753(6) 0.7246(3) 0.124(4) Uani 1 1 d . . . . .
H12F H 0.5341 0.5813 0.7010 0.187 Uiso 1 1 calc R U . . .
H12G H 0.4419 0.5303 0.7235 0.187 Uiso 1 1 calc R U . . .
H12H H 0.4943 0.5863 0.7601 0.187 Uiso 1 1 calc R U . . .
C122 C 0.2540(12) 0.6083(8) 0.7360(4) 0.179(8) Uani 1 1 d . . . . .
H12I H 0.2267 0.5639 0.7309 0.268 Uiso 1 1 calc R U . . .
H12J H 0.1927 0.6380 0.7224 0.268 Uiso 1 1 calc R U . . .
H12K H 0.2685 0.6164 0.7731 0.268 Uiso 1 1 calc R U . . .
C125 C 0.6801(8) 0.1683(5) 0.0887(5) 0.116(4) Uani 1 1 d . . . . .
H12L H 0.7245 0.1681 0.0564 0.174 Uiso 1 1 calc R U . . .
H12M H 0.7354 0.1614 0.1183 0.174 Uiso 1 1 calc R U . . .
H12N H 0.6400 0.2098 0.0925 0.174 Uiso 1 1 calc R U . . .
C126 C 0.6087(14) 0.0559(5) 0.1050(6) 0.210(10) Uani 1 1 d . . . . .
H12E H 0.5367 0.0410 0.1220 0.315 Uiso 1 1 calc R U . . .
H12O H 0.6761 0.0556 0.1302 0.315 Uiso 1 1 calc R U . . .
H12P H 0.6261 0.0274 0.0759 0.315 Uiso 1 1 calc R U . . .
C127 C 0.6204(8) 0.7936(6) 0.5729(5) 0.122(4) Uani 1 1 d . . . . .
H131 H 0.6593 0.7692 0.5445 0.146 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O17 C127 1.486(9) . ?
O17 H129 0.8400 . ?
O1 C16 1.435(5) . ?
O1 H139 0.8400 . ?
O2 C9 1.410(5) . ?
O2 H138 0.8400 . ?
O3 C21 1.441(4) . ?
O3 H137 0.8400 . ?
C129 C127 1.565(13) . ?
C129 H136 0.9800 . ?
C129 H134 0.9800 . ?
C129 H12C 0.9800 . ?
O4 C26 1.253(5) . ?
O5 C45 1.428(5) . ?
O5 H5 0.8400 . ?
O6 C49 1.445(5) . ?
O6 H128 0.8400 . ?
O7 C34 1.435(5) . ?
O7 H130 0.8400 . ?
O8 C52 1.242(5) . ?
O9 C67 1.427(4) . ?
O9 H132 0.8400 . ?
O10 C81 1.440(4) . ?
O10 H126 0.8400 . ?
O11 C86 1.248(5) . ?
O13 C114 1.245(5) . ?
O14 C107 1.433(5) . ?
O14 H14 0.8400 . ?
O15 C91 1.432(5) . ?
O15 H125 0.8400 . ?
O19 C120 1.414(6) . ?
O19 H19 0.8400 . ?
O18 C124 1.390(6) . ?
O18 H18 0.8400 . ?
O12 C76 1.434(4) . ?
O12 H12 0.8400 . ?
N3 C86 1.312(5) . ?
N3 C64 1.465(5) . ?
N3 H29 0.8800 . ?
C119 O20 1.437(5) . ?
C119 C117 1.498(6) . ?
C119 C118 1.510(8) . ?
C119 H119 1.0000 . ?
C1 C28 1.376(8) . ?
C1 C2 1.379(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C27 1.382(6) . ?
C4 C5 1.516(6) . ?
C5 C6 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.463(5) . ?
C6 C7 1.550(5) . ?
C6 H6 1.0000 . ?
C7 C23 1.541(5) . ?
C7 C8 1.555(6) . ?
C7 H7 1.0000 . ?
C8 C26 1.529(5) . ?
C8 C15 1.546(5) . ?
C8 C9 1.559(5) . ?
C9 C10 1.544(6) . ?
C9 H9 1.0000 . ?
C10 C17 1.521(6) . ?
C10 C11 1.553(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.516(6) . ?
C11 C16 1.551(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.530(6) . ?
C12 H135 0.9900 . ?
C12 H133 0.9900 . ?
C13 C14 1.511(7) . ?
C13 C20 1.556(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C21 1.525(5) . ?
C15 C16 1.526(6) . ?
C15 H15 1.0000 . ?
C16 H16 1.0000 . ?
C17 C18 1.313(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.474(8) . ?
C18 C19 1.507(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.498(6) . ?
C21 H21 1.0000 . ?
C22 C25 1.318(7) . ?
C22 C23 1.520(6) . ?
C23 C24 1.532(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 N1 1.306(6) . ?
N1 H1A 0.8800 . ?
C27 C28 1.400(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.531(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(7) . ?
C31 C57 1.521(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.539(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(6) . ?
C33 C44 1.544(6) . ?
C33 H33 1.0000 . ?
C34 C35 1.538(6) . ?
C34 H34 1.0000 . ?
C35 C49 1.528(6) . ?
C35 C36 1.538(5) . ?
C35 H35 1.0000 . ?
C36 C52 1.543(5) . ?
C36 C45 1.555(6) . ?
C36 C37 1.566(6) . ?
C37 C38 1.552(5) . ?
C37 C46 1.554(6) . ?
C37 H37 1.0000 . ?
C38 N2 1.449(6) . ?
C38 C39 1.543(6) . ?
C38 H38 1.0000 . ?
C39 C40 1.495(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C54 1.380(8) . ?
C40 C41 1.400(8) . ?
C41 C42 1.356(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(15) . ?
C42 H42 0.9500 . ?
C43 C53 1.410(14) . ?
C43 H43 0.9500 . ?
C44 C55 1.520(6) . ?
C44 C45 1.537(6) . ?
C44 H44 1.0000 . ?
C45 H45 1.0000 . ?
C46 C48 1.500(7) . ?
C46 C47 1.542(6) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.312(8) . ?
C48 C49 1.504(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9500 . ?
C50 H50B 0.9500 . ?
N2 C52 1.331(6) . ?
N2 H2A 0.8800 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.316(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.506(8) . ?
C56 C58 1.508(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.379(7) . ?
C59 C73 1.385(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.395(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(6) . ?
C61 H61 0.9500 . ?
C62 C74 1.387(6) . ?
C62 C63 1.514(6) . ?
C63 C64 1.538(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.549(5) . ?
C64 H64 1.0000 . ?
C65 C84 1.557(5) . ?
C65 C66 1.558(5) . ?
C65 H65 1.0000 . ?
C66 C86 1.527(5) . ?
C66 C75 1.543(5) . ?
C66 C67 1.556(5) . ?
C67 C68 1.538(5) . ?
C67 H67 1.0000 . ?
C68 C79 1.512(6) . ?
C68 C69 1.542(5) . ?
C68 H68 1.0000 . ?
C69 C70 1.543(5) . ?
C69 C76 1.550(5) . ?
C69 H69 1.0000 . ?
C70 C71 1.514(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C77 1.527(7) . ?
C71 C72 1.535(6) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.385(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.527(5) . ?
C75 C81 1.531(5) . ?
C75 H75 1.0000 . ?
C76 H76 1.0000 . ?
C77 C78 1.511(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.327(6) . ?
C78 C80 1.498(7) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.526(5) . ?
C81 H81 1.0000 . ?
C82 C83 1.326(6) . ?
C82 C84 1.514(5) . ?
C83 H83A 0.9500 . ?
C83 H83B 0.9500 . ?
C84 C85 1.526(5) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C88 1.537(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C101 1.511(8) . ?
C88 C89 1.517(6) . ?
C88 H88 1.0000 . ?
C89 C90 1.527(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C104 1.542(5) . ?
C90 C91 1.542(5) . ?
C90 H90 1.0000 . ?
C91 C92 1.534(5) . ?
C91 H91 1.0000 . ?
C92 C107 1.531(5) . ?
C92 C93 1.545(5) . ?
C92 H92 1.0000 . ?
C93 C114 1.529(5) . ?
C93 C105 1.548(5) . ?
C93 C94 1.564(5) . ?
C94 C110 1.552(5) . ?
C94 C95 1.558(5) . ?
C94 H94 1.0000 . ?
C95 N4 1.453(6) . ?
C95 C96 1.542(6) . ?
C95 H95 1.0000 . ?
C96 C97 1.509(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C111 1.375(9) . ?
C97 C98 1.396(8) . ?
C98 C99 1.356(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.399(13) . ?
C99 H99 0.9500 . ?
C100 C112 1.367(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.492(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.310(7) . ?
C102 C116 1.487(7) . ?
C103 C104 1.513(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.530(5) . ?
C104 H104 1.0000 . ?
C105 O16 1.428(4) . ?
C105 H105 1.0000 . ?
O16 H16A 0.8400 . ?
C107 C108 1.519(6) . ?
C107 H107 1.0000 . ?
C108 C109 1.306(6) . ?
C108 C110 1.503(6) . ?
C109 H10F 0.9500 . ?
C109 H10G 0.9500 . ?
C110 C29 1.518(5) . ?
C110 H110 1.0000 . ?
C111 C112 1.402(9) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
N4 C114 1.323(5) . ?
N4 H4 0.8800 . ?
C29 H11A 0.9800 . ?
C29 H11B 0.9800 . ?
C29 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
O20 H20 0.8400 . ?
C120 C122 1.475(14) . ?
C120 C121 1.508(10) . ?
C120 H120 1.0000 . ?
C123 C127 1.316(13) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12D 0.9800 . ?
C124 C126 1.362(10) . ?
C124 C125 1.462(10) . ?
C124 H124 1.0000 . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C127 H131 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C127 O17 H129 109.5 . . ?
C16 O1 H139 109.5 . . ?
C9 O2 H138 109.5 . . ?
C21 O3 H137 109.5 . . ?
C127 C129 H136 109.5 . . ?
C127 C129 H134 109.5 . . ?
H136 C129 H134 109.5 . . ?
C127 C129 H12C 109.5 . . ?
H136 C129 H12C 109.5 . . ?
H134 C129 H12C 109.5 . . ?
C45 O5 H5 109.5 . . ?
C49 O6 H128 109.5 . . ?
C34 O7 H130 109.5 . . ?
C67 O9 H132 109.5 . . ?
C81 O10 H126 109.5 . . ?
C107 O14 H14 109.5 . . ?
C91 O15 H125 109.5 . . ?
C120 O19 H19 109.5 . . ?
C124 O18 H18 109.5 . . ?
C76 O12 H12 109.5 . . ?
C86 N3 C64 115.6(3) . . ?
C86 N3 H29 122.2 . . ?
C64 N3 H29 122.2 . . ?
O20 C119 C117 111.0(4) . . ?
O20 C119 C118 108.8(4) . . ?
C117 C119 C118 111.9(4) . . ?
O20 C119 H119 108.3 . . ?
C117 C119 H119 108.3 . . ?
C118 C119 H119 108.3 . . ?
C28 C1 C2 119.5(5) . . ?
C28 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C27 C4 C3 118.4(4) . . ?
C27 C4 C5 120.9(4) . . ?
C3 C4 C5 120.8(4) . . ?
C4 C5 C6 114.1(3) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 C5 109.6(3) . . ?
N1 C6 C7 103.0(3) . . ?
C5 C6 C7 114.8(3) . . ?
N1 C6 H6 109.7 . . ?
C5 C6 H6 109.7 . . ?
C7 C6 H6 109.7 . . ?
C23 C7 C6 115.0(3) . . ?
C23 C7 C8 113.2(3) . . ?
C6 C7 C8 105.3(3) . . ?
C23 C7 H7 107.6 . . ?
C6 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C26 C8 C15 114.8(3) . . ?
C26 C8 C7 103.0(3) . . ?
C15 C8 C7 112.9(3) . . ?
C26 C8 C9 109.0(3) . . ?
C15 C8 C9 107.5(3) . . ?
C7 C8 C9 109.5(3) . . ?
O2 C9 C10 112.1(3) . . ?
O2 C9 C8 109.8(3) . . ?
C10 C9 C8 113.5(3) . . ?
O2 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C8 C9 H9 107.0 . . ?
C17 C10 C9 105.2(4) . . ?
C17 C10 C11 113.8(4) . . ?
C9 C10 C11 112.2(3) . . ?
C17 C10 H10 108.5 . . ?
C9 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C12 C11 C16 107.7(3) . . ?
C12 C11 C10 113.6(3) . . ?
C16 C11 C10 111.9(3) . . ?
C12 C11 H11 107.8 . . ?
C16 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H135 107.6 . . ?
C13 C12 H135 107.6 . . ?
C11 C12 H133 107.6 . . ?
C13 C12 H133 107.6 . . ?
H135 C12 H133 107.0 . . ?
C14 C13 C12 109.7(4) . . ?
C14 C13 C20 109.9(5) . . ?
C12 C13 C20 111.7(4) . . ?
C14 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
C20 C13 H13 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C15 C16 113.1(3) . . ?
C21 C15 C8 111.2(3) . . ?
C16 C15 C8 115.6(3) . . ?
C21 C15 H15 105.3 . . ?
C16 C15 H15 105.3 . . ?
C8 C15 H15 105.3 . . ?
O1 C16 C15 111.6(3) . . ?
O1 C16 C11 111.4(3) . . ?
C15 C16 C11 114.2(3) . . ?
O1 C16 H16 106.3 . . ?
C15 C16 H16 106.3 . . ?
C11 C16 H16 106.3 . . ?
C18 C17 C10 127.3(5) . . ?
C18 C17 H17 116.4 . . ?
C10 C17 H17 116.4 . . ?
C17 C18 C20 124.2(5) . . ?
C17 C18 C19 119.4(5) . . ?
C20 C18 C19 116.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C13 114.7(5) . . ?
C18 C20 H20A 108.6 . . ?
C13 C20 H20A 108.6 . . ?
C18 C20 H20B 108.6 . . ?
C13 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O3 C21 C22 111.1(3) . . ?
O3 C21 C15 105.0(3) . . ?
C22 C21 C15 113.3(3) . . ?
O3 C21 H21 109.1 . . ?
C22 C21 H21 109.1 . . ?
C15 C21 H21 109.1 . . ?
C25 C22 C21 120.5(4) . . ?
C25 C22 C23 124.9(4) . . ?
C21 C22 C23 114.6(4) . . ?
C22 C23 C24 115.9(4) . . ?
C22 C23 C7 108.2(3) . . ?
C24 C23 C7 113.0(3) . . ?
C22 C23 H23 106.4 . . ?
C24 C23 H23 106.4 . . ?
C7 C23 H23 106.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 120.0 . . ?
C22 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
O4 C26 N1 124.3(3) . . ?
O4 C26 C8 125.9(4) . . ?
N1 C26 C8 109.8(3) . . ?
C26 N1 C6 116.0(3) . . ?
C26 N1 H1A 122.0 . . ?
C6 N1 H1A 122.0 . . ?
C4 C27 C28 120.6(5) . . ?
C4 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C1 C28 C27 120.0(5) . . ?
C1 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C57 113.4(5) . . ?
C32 C31 C30 109.8(5) . . ?
C57 C31 C30 110.0(5) . . ?
C32 C31 H31 107.8 . . ?
C57 C31 H31 107.8 . . ?
C30 C31 H31 107.8 . . ?
C31 C32 C33 115.8(4) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 109.3(4) . . ?
C34 C33 C44 111.4(3) . . ?
C32 C33 C44 114.5(4) . . ?
C34 C33 H33 107.1 . . ?
C32 C33 H33 107.1 . . ?
C44 C33 H33 107.1 . . ?
O7 C34 C33 111.9(3) . . ?
O7 C34 C35 112.5(3) . . ?
C33 C34 C35 112.9(3) . . ?
O7 C34 H34 106.3 . . ?
C33 C34 H34 106.3 . . ?
C35 C34 H34 106.3 . . ?
C49 C35 C34 113.0(3) . . ?
C49 C35 C36 112.9(3) . . ?
C34 C35 C36 115.0(3) . . ?
C49 C35 H35 104.9 . . ?
C34 C35 H35 104.9 . . ?
C36 C35 H35 104.9 . . ?
C35 C36 C52 114.9(3) . . ?
C35 C36 C45 108.3(3) . . ?
C52 C36 C45 108.1(3) . . ?
C35 C36 C37 112.3(3) . . ?
C52 C36 C37 102.8(3) . . ?
C45 C36 C37 110.3(3) . . ?
C38 C37 C46 113.8(3) . . ?
C38 C37 C36 104.2(3) . . ?
C46 C37 C36 111.7(3) . . ?
C38 C37 H37 109.0 . . ?
C46 C37 H37 109.0 . . ?
C36 C37 H37 109.0 . . ?
N2 C38 C39 111.2(4) . . ?
N2 C38 C37 104.2(3) . . ?
C39 C38 C37 114.4(4) . . ?
N2 C38 H38 108.9 . . ?
C39 C38 H38 108.9 . . ?
C37 C38 H38 108.9 . . ?
C40 C39 C38 113.6(4) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C54 C40 C41 119.2(5) . . ?
C54 C40 C39 121.8(4) . . ?
C41 C40 C39 119.0(6) . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 121.6(8) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C53 119.1(7) . . ?
C42 C43 H43 120.5 . . ?
C53 C43 H43 120.5 . . ?
C55 C44 C45 106.7(3) . . ?
C55 C44 C33 116.9(4) . . ?
C45 C44 C33 110.1(3) . . ?
C55 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C33 C44 H44 107.6 . . ?
O5 C45 C44 111.3(3) . . ?
O5 C45 C36 109.8(3) . . ?
C44 C45 C36 114.7(3) . . ?
O5 C45 H45 106.9 . . ?
C44 C45 H45 106.9 . . ?
C36 C45 H45 106.9 . . ?
C48 C46 C47 115.4(4) . . ?
C48 C46 C37 109.9(4) . . ?
C47 C46 C37 112.6(3) . . ?
C48 C46 H46 106.1 . . ?
C47 C46 H46 106.1 . . ?
C37 C46 H46 106.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C46 126.9(5) . . ?
C50 C48 C49 120.4(5) . . ?
C46 C48 C49 112.7(4) . . ?
O6 C49 C48 110.7(4) . . ?
O6 C49 C35 105.5(3) . . ?
C48 C49 C35 112.5(3) . . ?
O6 C49 H49 109.3 . . ?
C48 C49 H49 109.3 . . ?
C35 C49 H49 109.3 . . ?
C48 C50 H50A 120.0 . . ?
C48 C50 H50B 120.0 . . ?
H50A C50 H50B 120.0 . . ?
C52 N2 C38 115.5(3) . . ?
C52 N2 H2A 122.2 . . ?
C38 N2 H2A 122.2 . . ?
O8 C52 N2 124.1(4) . . ?
O8 C52 C36 127.2(4) . . ?
N2 C52 C36 108.7(4) . . ?
C54 C53 C43 118.9(8) . . ?
C54 C53 H53 120.5 . . ?
C43 C53 H53 120.5 . . ?
C53 C54 C40 121.4(6) . . ?
C53 C54 H54 119.3 . . ?
C40 C54 H54 119.3 . . ?
C56 C55 C44 133.0(5) . . ?
C56 C55 H55 113.5 . . ?
C44 C55 H55 113.5 . . ?
C55 C56 C57 126.3(5) . . ?
C55 C56 C58 119.4(5) . . ?
C57 C56 C58 114.3(5) . . ?
C56 C57 C31 117.6(4) . . ?
C56 C57 H57A 107.9 . . ?
C31 C57 H57A 107.9 . . ?
C56 C57 H57B 107.9 . . ?
C31 C57 H57B 107.9 . . ?
H57A C57 H57B 107.2 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C73 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C73 C59 H59 120.1 . . ?
C59 C60 C61 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C74 C62 C61 119.1(4) . . ?
C74 C62 C63 120.4(4) . . ?
C61 C62 C63 120.5(3) . . ?
C62 C63 C64 111.6(3) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
N3 C64 C63 110.8(3) . . ?
N3 C64 C65 103.5(3) . . ?
C63 C64 C65 113.7(3) . . ?
N3 C64 H64 109.6 . . ?
C63 C64 H64 109.6 . . ?
C65 C64 H64 109.6 . . ?
C64 C65 C84 113.3(3) . . ?
C64 C65 C66 105.3(3) . . ?
C84 C65 C66 112.3(3) . . ?
C64 C65 H65 108.6 . . ?
C84 C65 H65 108.6 . . ?
C66 C65 H65 108.6 . . ?
C86 C66 C75 113.9(3) . . ?
C86 C66 C67 107.9(3) . . ?
C75 C66 C67 109.1(3) . . ?
C86 C66 C65 103.4(3) . . ?
C75 C66 C65 111.3(3) . . ?
C67 C66 C65 111.1(3) . . ?
O9 C67 C68 109.4(3) . . ?
O9 C67 C66 107.9(3) . . ?
C68 C67 C66 115.0(3) . . ?
O9 C67 H67 108.1 . . ?
C68 C67 H67 108.1 . . ?
C66 C67 H67 108.1 . . ?
C79 C68 C67 106.8(3) . . ?
C79 C68 C69 114.0(3) . . ?
C67 C68 C69 111.3(3) . . ?
C79 C68 H68 108.2 . . ?
C67 C68 H68 108.2 . . ?
C69 C68 H68 108.2 . . ?
C68 C69 C70 115.4(3) . . ?
C68 C69 C76 111.5(3) . . ?
C70 C69 C76 106.2(3) . . ?
C68 C69 H69 107.8 . . ?
C70 C69 H69 107.8 . . ?
C76 C69 H69 107.8 . . ?
C71 C70 C69 118.6(3) . . ?
C71 C70 H70A 107.7 . . ?
C69 C70 H70A 107.7 . . ?
C71 C70 H70B 107.7 . . ?
C69 C70 H70B 107.7 . . ?
H70A C70 H70B 107.1 . . ?
C70 C71 C77 112.2(4) . . ?
C70 C71 C72 108.3(4) . . ?
C77 C71 C72 109.2(4) . . ?
C70 C71 H71 109.0 . . ?
C77 C71 H71 109.0 . . ?
C72 C71 H71 109.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C59 120.1(4) . . ?
C74 C73 H73 120.0 . . ?
C59 C73 H73 120.0 . . ?
C73 C74 C62 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C62 C74 H74 119.7 . . ?
C76 C75 C81 111.7(3) . . ?
C76 C75 C66 115.4(3) . . ?
C81 C75 C66 110.4(3) . . ?
C76 C75 H75 106.2 . . ?
C81 C75 H75 106.2 . . ?
C66 C75 H75 106.2 . . ?
O12 C76 C75 112.8(3) . . ?
O12 C76 C69 111.2(3) . . ?
C75 C76 C69 113.5(3) . . ?
O12 C76 H76 106.2 . . ?
C75 C76 H76 106.2 . . ?
C69 C76 H76 106.2 . . ?
C78 C77 C71 115.4(4) . . ?
C78 C77 H77A 108.4 . . ?
C71 C77 H77A 108.4 . . ?
C78 C77 H77B 108.4 . . ?
C71 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
C79 C78 C80 121.5(4) . . ?
C79 C78 C77 123.5(4) . . ?
C80 C78 C77 115.0(4) . . ?
C78 C79 C68 129.9(4) . . ?
C78 C79 H79 115.1 . . ?
C68 C79 H79 115.1 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O10 C81 C82 108.7(3) . . ?
O10 C81 C75 110.1(3) . . ?
C82 C81 C75 111.2(3) . . ?
O10 C81 H81 109.0 . . ?
C82 C81 H81 109.0 . . ?
C75 C81 H81 109.0 . . ?
C83 C82 C84 124.7(4) . . ?
C83 C82 C81 121.1(4) . . ?
C84 C82 C81 114.2(3) . . ?
C82 C83 H83A 120.0 . . ?
C82 C83 H83B 120.0 . . ?
H83A C83 H83B 120.0 . . ?
C82 C84 C85 115.6(3) . . ?
C82 C84 C65 107.8(3) . . ?
C85 C84 C65 113.1(3) . . ?
C82 C84 H84 106.6 . . ?
C85 C84 H84 106.6 . . ?
C65 C84 H84 106.6 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C86 N3 124.7(3) . . ?
O11 C86 C66 125.2(3) . . ?
N3 C86 C66 110.0(3) . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C101 C88 C89 113.0(4) . . ?
C101 C88 C87 108.8(4) . . ?
C89 C88 C87 109.8(4) . . ?
C101 C88 H88 108.4 . . ?
C89 C88 H88 108.4 . . ?
C87 C88 H88 108.4 . . ?
C88 C89 C90 117.7(4) . . ?
C88 C89 H89A 107.9 . . ?
C90 C89 H89A 107.9 . . ?
C88 C89 H89B 107.9 . . ?
C90 C89 H89B 107.9 . . ?
H89A C89 H89B 107.2 . . ?
C89 C90 C104 115.4(3) . . ?
C89 C90 C91 107.4(3) . . ?
C104 C90 C91 110.4(3) . . ?
C89 C90 H90 107.8 . . ?
C104 C90 H90 107.8 . . ?
C91 C90 H90 107.8 . . ?
O15 C91 C92 113.0(3) . . ?
O15 C91 C90 111.2(3) . . ?
C92 C91 C90 113.0(3) . . ?
O15 C91 H91 106.4 . . ?
C92 C91 H91 106.4 . . ?
C90 C91 H91 106.4 . . ?
C107 C92 C91 112.3(3) . . ?
C107 C92 C93 110.9(3) . . ?
C91 C92 C93 115.1(3) . . ?
C107 C92 H92 105.9 . . ?
C91 C92 H92 105.9 . . ?
C93 C92 H92 105.9 . . ?
C114 C93 C92 114.0(3) . . ?
C114 C93 C105 108.0(3) . . ?
C92 C93 C105 108.9(3) . . ?
C114 C93 C94 102.9(3) . . ?
C92 C93 C94 111.6(3) . . ?
C105 C93 C94 111.2(3) . . ?
C110 C94 C95 113.0(3) . . ?
C110 C94 C93 111.6(3) . . ?
C95 C94 C93 105.9(3) . . ?
C110 C94 H94 108.7 . . ?
C95 C94 H94 108.7 . . ?
C93 C94 H94 108.7 . . ?
N4 C95 C96 111.2(3) . . ?
N4 C95 C94 103.6(3) . . ?
C96 C95 C94 114.3(4) . . ?
N4 C95 H95 109.2 . . ?
C96 C95 H95 109.2 . . ?
C94 C95 H95 109.2 . . ?
C97 C96 C95 110.7(4) . . ?
C97 C96 H96A 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
C111 C97 C98 118.8(6) . . ?
C111 C97 C96 121.4(5) . . ?
C98 C97 C96 119.7(6) . . ?
C99 C98 C97 121.3(8) . . ?
C99 C98 H98 119.3 . . ?
C97 C98 H98 119.3 . . ?
C98 C99 C100 119.7(7) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C112 C100 C99 120.2(7) . . ?
C112 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C102 C101 C88 119.7(4) . . ?
C102 C101 H10A 107.4 . . ?
C88 C101 H10A 107.4 . . ?
C102 C101 H10B 107.4 . . ?
C88 C101 H10B 107.4 . . ?
H10A C101 H10B 106.9 . . ?
C103 C102 C116 120.3(5) . . ?
C103 C102 C101 126.9(5) . . ?
C116 C102 C101 112.8(4) . . ?
C102 C103 C104 131.3(5) . . ?
C102 C103 H103 114.4 . . ?
C104 C103 H103 114.4 . . ?
C103 C104 C105 107.7(4) . . ?
C103 C104 C90 116.8(3) . . ?
C105 C104 C90 111.0(3) . . ?
C103 C104 H104 106.9 . . ?
C105 C104 H104 106.9 . . ?
C90 C104 H104 106.9 . . ?
O16 C105 C104 109.7(3) . . ?
O16 C105 C93 109.0(3) . . ?
C104 C105 C93 113.8(3) . . ?
O16 C105 H105 108.1 . . ?
C104 C105 H105 108.1 . . ?
C93 C105 H105 108.1 . . ?
C105 O16 H16A 109.5 . . ?
O14 C107 C108 111.0(3) . . ?
O14 C107 C92 108.1(3) . . ?
C108 C107 C92 111.1(3) . . ?
O14 C107 H107 108.9 . . ?
C108 C107 H107 108.9 . . ?
C92 C107 H107 108.9 . . ?
C109 C108 C110 125.9(4) . . ?
C109 C108 C107 119.9(4) . . ?
C110 C108 C107 114.1(3) . . ?
C108 C109 H10F 120.0 . . ?
C108 C109 H10G 120.0 . . ?
H10F C109 H10G 120.0 . . ?
C108 C110 C29 115.5(3) . . ?
C108 C110 C94 107.8(3) . . ?
C29 C110 C94 112.7(3) . . ?
C108 C110 H110 106.8 . . ?
C29 C110 H110 106.8 . . ?
C94 C110 H110 106.8 . . ?
C97 C111 C112 120.4(7) . . ?
C97 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C100 C112 C111 119.6(8) . . ?
C100 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C114 N4 C95 115.8(3) . . ?
C114 N4 H4 122.1 . . ?
C95 N4 H4 122.1 . . ?
O13 C114 N4 124.3(4) . . ?
O13 C114 C93 125.4(3) . . ?
N4 C114 C93 110.3(3) . . ?
C110 C29 H11A 109.5 . . ?
C110 C29 H11B 109.5 . . ?
H11A C29 H11B 109.5 . . ?
C110 C29 H11C 109.5 . . ?
H11A C29 H11C 109.5 . . ?
H11B C29 H11C 109.5 . . ?
C102 C116 H11D 109.5 . . ?
C102 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C102 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C119 C117 H11G 109.5 . . ?
C119 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C119 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C119 C118 H11J 109.5 . . ?
C119 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C119 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C119 O20 H20 109.5 . . ?
O19 C120 C122 110.4(8) . . ?
O19 C120 C121 107.9(5) . . ?
C122 C120 C121 115.3(8) . . ?
O19 C120 H120 107.6 . . ?
C122 C120 H120 107.6 . . ?
C121 C120 H120 107.6 . . ?
C127 C123 H12A 109.5 . . ?
C127 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C127 C123 H12D 109.5 . . ?
H12A C123 H12D 109.5 . . ?
H12B C123 H12D 109.5 . . ?
C126 C124 O18 119.5(5) . . ?
C126 C124 C125 125.3(7) . . ?
O18 C124 C125 113.2(6) . . ?
C126 C124 H124 94.6 . . ?
O18 C124 H124 94.6 . . ?
C125 C124 H124 94.6 . . ?
C120 C121 H12F 109.5 . . ?
C120 C121 H12G 109.5 . . ?
H12F C121 H12G 109.5 . . ?
C120 C121 H12H 109.5 . . ?
H12F C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
C120 C122 H12K 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
C124 C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
H12L C125 H12N 109.5 . . ?
H12M C125 H12N 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12O 109.5 . . ?
H12E C126 H12O 109.5 . . ?
C124 C126 H12P 109.5 . . ?
H12E C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
C123 C127 O17 114.3(8) . . ?
C123 C127 C129 116.3(8) . . ?
O17 C127 C129 119.7(8) . . ?
C123 C127 H131 100.5 . . ?
O17 C127 H131 100.5 . . ?
C129 C127 H131 100.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C27 -1.8(6) . . . . ?
C2 C3 C4 C5 177.9(4) . . . . ?
C27 C4 C5 C6 -99.3(5) . . . . ?
C3 C4 C5 C6 81.1(5) . . . . ?
C4 C5 C6 N1 178.3(4) . . . . ?
C4 C5 C6 C7 63.0(5) . . . . ?
N1 C6 C7 C23 110.3(4) . . . . ?
C5 C6 C7 C23 -130.6(4) . . . . ?
N1 C6 C7 C8 -15.1(4) . . . . ?
C5 C6 C7 C8 104.1(4) . . . . ?
C23 C7 C8 C26 -109.7(3) . . . . ?
C6 C7 C8 C26 16.8(4) . . . . ?
C23 C7 C8 C15 14.7(4) . . . . ?
C6 C7 C8 C15 141.2(3) . . . . ?
C23 C7 C8 C9 134.4(3) . . . . ?
C6 C7 C8 C9 -99.1(3) . . . . ?
C26 C8 C9 O2 -164.7(3) . . . . ?
C15 C8 C9 O2 70.3(4) . . . . ?
C7 C8 C9 O2 -52.7(4) . . . . ?
C26 C8 C9 C10 69.0(4) . . . . ?
C15 C8 C9 C10 -56.0(4) . . . . ?
C7 C8 C9 C10 -179.0(3) . . . . ?
O2 C9 C10 C17 55.5(4) . . . . ?
C8 C9 C10 C17 -179.4(3) . . . . ?
O2 C9 C10 C11 -68.7(4) . . . . ?
C8 C9 C10 C11 56.4(4) . . . . ?
C17 C10 C11 C12 69.6(5) . . . . ?
C9 C10 C11 C12 -171.1(3) . . . . ?
C17 C10 C11 C16 -168.2(4) . . . . ?
C9 C10 C11 C16 -48.9(4) . . . . ?
C16 C11 C12 C13 170.5(4) . . . . ?
C10 C11 C12 C13 -65.1(5) . . . . ?
C11 C12 C13 C14 -171.0(5) . . . . ?
C11 C12 C13 C20 66.8(6) . . . . ?
C26 C8 C15 C21 62.0(4) . . . . ?
C7 C8 C15 C21 -55.7(4) . . . . ?
C9 C8 C15 C21 -176.5(3) . . . . ?
C26 C8 C15 C16 -68.7(4) . . . . ?
C7 C8 C15 C16 173.6(3) . . . . ?
C9 C8 C15 C16 52.8(4) . . . . ?
C21 C15 C16 O1 -52.0(4) . . . . ?
C8 C15 C16 O1 77.8(4) . . . . ?
C21 C15 C16 C11 -179.5(3) . . . . ?
C8 C15 C16 C11 -49.7(4) . . . . ?
C12 C11 C16 O1 43.6(4) . . . . ?
C10 C11 C16 O1 -81.9(4) . . . . ?
C12 C11 C16 C15 171.2(3) . . . . ?
C10 C11 C16 C15 45.7(4) . . . . ?
C9 C10 C17 C18 178.2(5) . . . . ?
C11 C10 C17 C18 -58.5(6) . . . . ?
C10 C17 C18 C20 1.7(9) . . . . ?
C10 C17 C18 C19 -177.6(5) . . . . ?
C17 C18 C20 C13 59.4(8) . . . . ?
C19 C18 C20 C13 -121.3(6) . . . . ?
C14 C13 C20 C18 162.6(5) . . . . ?
C12 C13 C20 C18 -75.4(6) . . . . ?
C16 C15 C21 O3 -70.3(4) . . . . ?
C8 C15 C21 O3 157.7(3) . . . . ?
C16 C15 C21 C22 168.3(3) . . . . ?
C8 C15 C21 C22 36.3(4) . . . . ?
O3 C21 C22 C25 84.4(5) . . . . ?
C15 C21 C22 C25 -157.7(4) . . . . ?
O3 C21 C22 C23 -95.5(4) . . . . ?
C15 C21 C22 C23 22.4(4) . . . . ?
C25 C22 C23 C24 -11.1(6) . . . . ?
C21 C22 C23 C24 168.8(3) . . . . ?
C25 C22 C23 C7 117.0(5) . . . . ?
C21 C22 C23 C7 -63.1(4) . . . . ?
C6 C7 C23 C22 -79.7(4) . . . . ?
C8 C7 C23 C22 41.5(4) . . . . ?
C6 C7 C23 C24 50.1(5) . . . . ?
C8 C7 C23 C24 171.2(3) . . . . ?
C15 C8 C26 O4 46.9(5) . . . . ?
C7 C8 C26 O4 170.0(4) . . . . ?
C9 C8 C26 O4 -73.7(5) . . . . ?
C15 C8 C26 N1 -136.0(4) . . . . ?
C7 C8 C26 N1 -12.8(4) . . . . ?
C9 C8 C26 N1 103.4(4) . . . . ?
O4 C26 N1 C6 -179.5(4) . . . . ?
C8 C26 N1 C6 3.3(5) . . . . ?
C5 C6 N1 C26 -114.8(4) . . . . ?
C7 C6 N1 C26 7.8(4) . . . . ?
C3 C4 C27 C28 1.0(6) . . . . ?
C5 C4 C27 C28 -178.7(4) . . . . ?
C2 C1 C28 C27 -1.3(7) . . . . ?
C4 C27 C28 C1 0.5(7) . . . . ?
C57 C31 C32 C33 76.7(5) . . . . ?
C30 C31 C32 C33 -159.8(5) . . . . ?
C31 C32 C33 C34 162.0(4) . . . . ?
C31 C32 C33 C44 -72.1(5) . . . . ?
C32 C33 C34 O7 52.1(4) . . . . ?
C44 C33 C34 O7 -75.5(4) . . . . ?
C32 C33 C34 C35 -179.8(3) . . . . ?
C44 C33 C34 C35 52.6(4) . . . . ?
O7 C34 C35 C49 -55.5(4) . . . . ?
C33 C34 C35 C49 176.8(3) . . . . ?
O7 C34 C35 C36 76.1(4) . . . . ?
C33 C34 C35 C36 -51.6(4) . . . . ?
C49 C35 C36 C52 60.2(5) . . . . ?
C34 C35 C36 C52 -71.4(5) . . . . ?
C49 C35 C36 C45 -178.8(3) . . . . ?
C34 C35 C36 C45 49.5(4) . . . . ?
C49 C35 C36 C37 -56.8(4) . . . . ?
C34 C35 C36 C37 171.6(3) . . . . ?
C35 C36 C37 C38 144.8(3) . . . . ?
C52 C36 C37 C38 20.9(4) . . . . ?
C45 C36 C37 C38 -94.3(4) . . . . ?
C35 C36 C37 C46 21.5(5) . . . . ?
C52 C36 C37 C46 -102.4(4) . . . . ?
C45 C36 C37 C46 142.4(3) . . . . ?
C46 C37 C38 N2 104.2(4) . . . . ?
C36 C37 C38 N2 -17.7(4) . . . . ?
C46 C37 C38 C39 -134.1(4) . . . . ?
C36 C37 C38 C39 104.0(4) . . . . ?
N2 C38 C39 C40 -176.3(4) . . . . ?
C37 C38 C39 C40 65.9(5) . . . . ?
C38 C39 C40 C54 -105.7(5) . . . . ?
C38 C39 C40 C41 73.8(5) . . . . ?
C54 C40 C41 C42 -0.4(7) . . . . ?
C39 C40 C41 C42 -179.9(5) . . . . ?
C40 C41 C42 C43 0.4(9) . . . . ?
C41 C42 C43 C53 -0.7(10) . . . . ?
C34 C33 C44 C55 -176.5(3) . . . . ?
C32 C33 C44 C55 58.8(5) . . . . ?
C34 C33 C44 C45 -54.5(4) . . . . ?
C32 C33 C44 C45 -179.3(3) . . . . ?
C55 C44 C45 O5 59.1(4) . . . . ?
C33 C44 C45 O5 -68.8(4) . . . . ?
C55 C44 C45 C36 -175.6(3) . . . . ?
C33 C44 C45 C36 56.5(4) . . . . ?
C35 C36 C45 O5 73.2(4) . . . . ?
C52 C36 C45 O5 -161.8(3) . . . . ?
C37 C36 C45 O5 -50.0(4) . . . . ?
C35 C36 C45 C44 -52.9(4) . . . . ?
C52 C36 C45 C44 72.2(4) . . . . ?
C37 C36 C45 C44 -176.1(3) . . . . ?
C38 C37 C46 C48 -80.9(4) . . . . ?
C36 C37 C46 C48 36.8(5) . . . . ?
C38 C37 C46 C47 49.3(5) . . . . ?
C36 C37 C46 C47 167.0(4) . . . . ?
C47 C46 C48 C50 -16.5(8) . . . . ?
C37 C46 C48 C50 112.1(6) . . . . ?
C47 C46 C48 C49 164.7(4) . . . . ?
C37 C46 C48 C49 -66.7(5) . . . . ?
C50 C48 C49 O6 94.7(6) . . . . ?
C46 C48 C49 O6 -86.4(4) . . . . ?
C50 C48 C49 C35 -147.5(5) . . . . ?
C46 C48 C49 C35 31.4(5) . . . . ?
C34 C35 C49 O6 -77.2(4) . . . . ?
C36 C35 C49 O6 150.1(3) . . . . ?
C34 C35 C49 C48 162.0(4) . . . . ?
C36 C35 C49 C48 29.3(5) . . . . ?
C39 C38 N2 C52 -116.2(4) . . . . ?
C37 C38 N2 C52 7.6(5) . . . . ?
C38 N2 C52 O8 -174.9(4) . . . . ?
C38 N2 C52 C36 6.5(5) . . . . ?
C35 C36 C52 O8 41.8(6) . . . . ?
C45 C36 C52 O8 -79.3(5) . . . . ?
C37 C36 C52 O8 164.0(4) . . . . ?
C35 C36 C52 N2 -139.6(4) . . . . ?
C45 C36 C52 N2 99.4(4) . . . . ?
C37 C36 C52 N2 -17.3(4) . . . . ?
C42 C43 C53 C54 0.8(9) . . . . ?
C43 C53 C54 C40 -0.8(7) . . . . ?
C41 C40 C54 C53 0.5(7) . . . . ?
C39 C40 C54 C53 -179.9(4) . . . . ?
C45 C44 C55 C56 -164.3(5) . . . . ?
C33 C44 C55 C56 -40.6(6) . . . . ?
C44 C55 C56 C57 0.8(8) . . . . ?
C44 C55 C56 C58 -177.9(4) . . . . ?
C55 C56 C57 C31 43.8(8) . . . . ?
C58 C56 C57 C31 -137.5(5) . . . . ?
C32 C31 C57 C56 -68.4(7) . . . . ?
C30 C31 C57 C56 168.2(6) . . . . ?
C73 C59 C60 C61 0.6(6) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C61 C62 C74 0.1(5) . . . . ?
C60 C61 C62 C63 179.6(3) . . . . ?
C74 C62 C63 C64 77.5(4) . . . . ?
C61 C62 C63 C64 -102.1(4) . . . . ?
C86 N3 C64 C63 -114.7(4) . . . . ?
C86 N3 C64 C65 7.5(4) . . . . ?
C62 C63 C64 N3 -176.5(3) . . . . ?
C62 C63 C64 C65 67.5(4) . . . . ?
N3 C64 C65 C84 110.1(3) . . . . ?
C63 C64 C65 C84 -129.7(3) . . . . ?
N3 C64 C65 C66 -13.1(4) . . . . ?
C63 C64 C65 C66 107.1(3) . . . . ?
C64 C65 C66 C86 14.1(4) . . . . ?
C84 C65 C66 C86 -109.7(3) . . . . ?
C64 C65 C66 C75 136.8(3) . . . . ?
C84 C65 C66 C75 13.0(4) . . . . ?
C64 C65 C66 C67 -101.4(3) . . . . ?
C84 C65 C66 C67 134.8(3) . . . . ?
C86 C66 C67 O9 -164.9(3) . . . . ?
C75 C66 C67 O9 70.9(3) . . . . ?
C65 C66 C67 O9 -52.1(4) . . . . ?
C86 C66 C67 C68 72.7(4) . . . . ?
C75 C66 C67 C68 -51.5(4) . . . . ?
C65 C66 C67 C68 -174.5(3) . . . . ?
O9 C67 C68 C79 58.2(4) . . . . ?
C66 C67 C68 C79 179.8(3) . . . . ?
O9 C67 C68 C69 -66.8(4) . . . . ?
C66 C67 C68 C69 54.8(4) . . . . ?
C79 C68 C69 C70 65.8(4) . . . . ?
C67 C68 C69 C70 -173.4(3) . . . . ?
C79 C68 C69 C76 -172.9(3) . . . . ?
C67 C68 C69 C76 -52.1(4) . . . . ?
C68 C69 C70 C71 -65.4(5) . . . . ?
C76 C69 C70 C71 170.5(4) . . . . ?
C69 C70 C71 C77 68.3(5) . . . . ?
C69 C70 C71 C72 -171.1(4) . . . . ?
C60 C59 C73 C74 0.1(6) . . . . ?
C59 C73 C74 C62 -0.7(6) . . . . ?
C61 C62 C74 C73 0.7(6) . . . . ?
C63 C62 C74 C73 -178.9(3) . . . . ?
C86 C66 C75 C76 -71.8(4) . . . . ?
C67 C66 C75 C76 48.7(4) . . . . ?
C65 C66 C75 C76 171.7(3) . . . . ?
C86 C66 C75 C81 56.0(4) . . . . ?
C67 C66 C75 C81 176.6(3) . . . . ?
C65 C66 C75 C81 -60.4(4) . . . . ?
C81 C75 C76 O12 -49.7(4) . . . . ?
C66 C75 C76 O12 77.6(4) . . . . ?
C81 C75 C76 C69 -177.3(3) . . . . ?
C66 C75 C76 C69 -50.1(4) . . . . ?
C68 C69 C76 O12 -78.1(4) . . . . ?
C70 C69 C76 O12 48.3(4) . . . . ?
C68 C69 C76 C75 50.3(4) . . . . ?
C70 C69 C76 C75 176.8(3) . . . . ?
C70 C71 C77 C78 -74.9(5) . . . . ?
C72 C71 C77 C78 164.9(4) . . . . ?
C71 C77 C78 C79 56.9(7) . . . . ?
C71 C77 C78 C80 -121.6(5) . . . . ?
C80 C78 C79 C68 179.9(5) . . . . ?
C77 C78 C79 C68 1.5(8) . . . . ?
C67 C68 C79 C78 -177.1(5) . . . . ?
C69 C68 C79 C78 -53.8(6) . . . . ?
C76 C75 C81 O10 -64.8(4) . . . . ?
C66 C75 C81 O10 165.3(3) . . . . ?
C76 C75 C81 C82 174.7(3) . . . . ?
C66 C75 C81 C82 44.8(4) . . . . ?
O10 C81 C82 C83 78.1(4) . . . . ?
C75 C81 C82 C83 -160.6(4) . . . . ?
O10 C81 C82 C84 -104.9(3) . . . . ?
C75 C81 C82 C84 16.4(4) . . . . ?
C83 C82 C84 C85 -13.6(5) . . . . ?
C81 C82 C84 C85 169.4(3) . . . . ?
C83 C82 C84 C65 114.1(4) . . . . ?
C81 C82 C84 C65 -62.9(4) . . . . ?
C64 C65 C84 C82 -73.7(4) . . . . ?
C66 C65 C84 C82 45.5(4) . . . . ?
C64 C65 C84 C85 55.4(4) . . . . ?
C66 C65 C84 C85 174.6(3) . . . . ?
C64 N3 C86 O11 179.5(3) . . . . ?
C64 N3 C86 C66 1.8(4) . . . . ?
C75 C66 C86 O11 51.2(5) . . . . ?
C67 C66 C86 O11 -70.0(4) . . . . ?
C65 C66 C86 O11 172.2(3) . . . . ?
C75 C66 C86 N3 -131.2(3) . . . . ?
C67 C66 C86 N3 107.6(3) . . . . ?
C65 C66 C86 N3 -10.2(4) . . . . ?
C101 C88 C89 C90 73.1(5) . . . . ?
C87 C88 C89 C90 -165.3(4) . . . . ?
C88 C89 C90 C104 -69.0(5) . . . . ?
C88 C89 C90 C91 167.4(4) . . . . ?
C89 C90 C91 O15 50.3(4) . . . . ?
C104 C90 C91 O15 -76.4(4) . . . . ?
C89 C90 C91 C92 178.6(3) . . . . ?
C104 C90 C91 C92 51.9(4) . . . . ?
O15 C91 C92 C107 -51.4(4) . . . . ?
C90 C91 C92 C107 -178.7(3) . . . . ?
O15 C91 C92 C93 76.8(4) . . . . ?
C90 C91 C92 C93 -50.5(4) . . . . ?
C107 C92 C93 C114 57.3(4) . . . . ?
C91 C92 C93 C114 -71.6(4) . . . . ?
C107 C92 C93 C105 178.0(3) . . . . ?
C91 C92 C93 C105 49.2(4) . . . . ?
C107 C92 C93 C94 -58.7(4) . . . . ?
C91 C92 C93 C94 172.4(3) . . . . ?
C114 C93 C94 C110 -111.3(3) . . . . ?
C92 C93 C94 C110 11.4(4) . . . . ?
C105 C93 C94 C110 133.3(3) . . . . ?
C114 C93 C94 C95 12.1(4) . . . . ?
C92 C93 C94 C95 134.7(3) . . . . ?
C105 C93 C94 C95 -103.4(3) . . . . ?
C110 C94 C95 N4 112.5(3) . . . . ?
C93 C94 C95 N4 -9.9(4) . . . . ?
C110 C94 C95 C96 -126.3(4) . . . . ?
C93 C94 C95 C96 111.2(4) . . . . ?
N4 C95 C96 C97 -172.0(4) . . . . ?
C94 C95 C96 C97 71.1(5) . . . . ?
C95 C96 C97 C111 -100.8(5) . . . . ?
C95 C96 C97 C98 74.9(5) . . . . ?
C111 C97 C98 C99 0.8(7) . . . . ?
C96 C97 C98 C99 -175.0(5) . . . . ?
C97 C98 C99 C100 0.3(9) . . . . ?
C98 C99 C100 C112 -1.2(9) . . . . ?
C89 C88 C101 C102 -66.4(7) . . . . ?
C87 C88 C101 C102 171.4(5) . . . . ?
C88 C101 C102 C103 39.9(10) . . . . ?
C88 C101 C102 C116 -139.2(6) . . . . ?
C116 C102 C103 C104 -172.1(6) . . . . ?
C101 C102 C103 C104 8.9(10) . . . . ?
C102 C103 C104 C105 -172.1(6) . . . . ?
C102 C103 C104 C90 -46.4(8) . . . . ?
C89 C90 C104 C103 58.7(5) . . . . ?
C91 C90 C104 C103 -179.3(4) . . . . ?
C89 C90 C104 C105 -177.3(3) . . . . ?
C91 C90 C104 C105 -55.3(4) . . . . ?
C103 C104 C105 O16 64.6(4) . . . . ?
C90 C104 C105 O16 -64.4(4) . . . . ?
C103 C104 C105 C93 -173.1(3) . . . . ?
C90 C104 C105 C93 57.9(4) . . . . ?
C114 C93 C105 O16 -166.0(3) . . . . ?
C92 C93 C105 O16 69.7(4) . . . . ?
C94 C93 C105 O16 -53.8(4) . . . . ?
C114 C93 C105 C104 71.3(4) . . . . ?
C92 C93 C105 C104 -53.0(4) . . . . ?
C94 C93 C105 C104 -176.5(3) . . . . ?
C91 C92 C107 O14 -64.5(4) . . . . ?
C93 C92 C107 O14 165.2(3) . . . . ?
C91 C92 C107 C108 173.6(3) . . . . ?
C93 C92 C107 C108 43.3(4) . . . . ?
O14 C107 C108 C109 79.3(5) . . . . ?
C92 C107 C108 C109 -160.4(4) . . . . ?
O14 C107 C108 C110 -102.3(4) . . . . ?
C92 C107 C108 C110 17.9(4) . . . . ?
C109 C108 C110 C29 -13.6(6) . . . . ?
C107 C108 C110 C29 168.1(3) . . . . ?
C109 C108 C110 C94 113.4(5) . . . . ?
C107 C108 C110 C94 -64.9(4) . . . . ?
C95 C94 C110 C108 -72.1(4) . . . . ?
C93 C94 C110 C108 47.1(4) . . . . ?
C95 C94 C110 C29 56.5(5) . . . . ?
C93 C94 C110 C29 175.7(3) . . . . ?
C98 C97 C111 C112 -0.9(7) . . . . ?
C96 C97 C111 C112 174.8(4) . . . . ?
C99 C100 C112 C111 1.0(9) . . . . ?
C97 C111 C112 C100 0.1(8) . . . . ?
C96 C95 N4 C114 -119.4(4) . . . . ?
C94 C95 N4 C114 3.7(5) . . . . ?
C95 N4 C114 O13 -177.8(4) . . . . ?
C95 N4 C114 C93 4.4(5) . . . . ?
C92 C93 C114 O13 50.8(5) . . . . ?
C105 C93 C114 O13 -70.4(4) . . . . ?
C94 C93 C114 O13 171.9(3) . . . . ?
C92 C93 C114 N4 -131.4(3) . . . . ?
C105 C93 C114 N4 107.4(3) . . . . ?
C94 C93 C114 N4 -10.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20 O1 0.84 1.84 2.677(4) 174.2 .
C117 H11H O1 0.98 2.65 3.256(6) 120.3 .
N4 H4 O19 0.88 2.01 2.862(5) 163.4 .
O16 H16A O17 0.84 1.92 2.758(5) 173.6 2_646
C104 H104 O13 1.00 2.43 3.131(5) 126.8 .
C92 H92 O5 1.00 2.47 3.444(5) 164.4 2_646
C75 H75 O2 1.00 2.38 3.351(4) 162.5 1_554
C68 H68 O11 1.00 2.54 3.172(5) 120.9 .
N2 H2A O15 0.88 1.90 2.734(4) 156.5 1_455
C44 H44 O8 1.00 2.64 3.298(5) 123.1 .
C37 H37 O5 1.00 2.33 2.845(5) 110.8 .
C33 H33 O16 1.00 2.51 3.452(5) 156.1 2_656
N1 H1A O12 0.88 1.91 2.772(4) 166.0 2_746
C15 H15 O9 1.00 2.55 3.447(4) 148.6 1_556
C11 H11 O9 1.00 2.59 3.433(5) 141.4 1_556
C10 H10 O4 1.00 2.55 3.175(5) 120.7 .
C7 H7 O2 1.00 2.33 2.843(5) 110.9 .
N3 H29 O20 0.88 1.99 2.850(4) 164.1 2_656
O12 H12 O11 0.84 1.86 2.647(4) 154.4 .
O18 H18 O3 0.84 1.89 2.699(4) 162.7 2_646
O19 H19 O7 0.84 1.93 2.742(4) 162.0 .
O15 H125 O13 0.84 1.82 2.634(4) 161.1 .
O14 H14 O8 0.84 2.01 2.834(4) 165.8 1_655
O10 H126 O4 0.84 2.01 2.782(4) 153.5 2_756
O9 H132 O18 0.84 1.87 2.711(4) 177.1 2_655
O7 H130 O8 0.84 1.81 2.625(4) 163.4 .
O6 H128 O13 0.84 1.86 2.684(4) 167.6 .
O5 H5 O16 0.84 2.06 2.860(4) 158.6 2_656
O3 H137 O11 0.84 1.83 2.655(4) 166.9 2_646
O2 H138 O9 0.84 2.01 2.819(4) 161.3 1_556
O1 H139 O4 0.84 1.81 2.608(4) 158.4 .
O1 H139 O4 0.84 1.81 2.608(4) 158.4 .
O2 H138 O9 0.84 2.01 2.819(4) 161.3 1_556
O3 H137 O11 0.84 1.83 2.655(4) 166.9 2_646
O5 H5 O16 0.84 2.06 2.860(4) 158.6 2_656
O6 H128 O13 0.84 1.86 2.684(4) 167.6 .
O7 H130 O8 0.84 1.81 2.625(4) 163.4 .
O9 H132 O18 0.84 1.87 2.711(4) 177.1 2_655
O10 H126 O4 0.84 2.01 2.782(4) 153.5 2_756
O14 H14 O8 0.84 2.01 2.834(4) 165.8 1_655
O15 H125 O13 0.84 1.82 2.634(4) 161.1 .
O19 H19 O7 0.84 1.93 2.742(4) 162.0 .
O18 H18 O3 0.84 1.89 2.699(4) 162.7 2_646
O12 H12 O11 0.84 1.86 2.647(4) 154.4 .
N3 H29 O20 0.88 1.99 2.850(4) 164.1 2_656
C7 H7 O2 1.00 2.33 2.843(5) 110.9 .
C10 H10 O4 1.00 2.55 3.175(5) 120.7 .
C11 H11 O9 1.00 2.59 3.433(5) 141.4 1_556
C15 H15 O9 1.00 2.55 3.447(4) 148.6 1_556
N1 H1A O12 0.88 1.91 2.772(4) 166.0 2_746
C33 H33 O16 1.00 2.51 3.452(5) 156.1 2_656
C37 H37 O5 1.00 2.33 2.845(5) 110.8 .
C44 H44 O8 1.00 2.64 3.298(5) 123.1 .
N2 H2A O15 0.88 1.90 2.734(4) 156.5 1_455
C68 H68 O11 1.00 2.54 3.172(5) 120.9 .
C75 H75 O2 1.00 2.38 3.351(4) 162.5 1_554
C92 H92 O5 1.00 2.47 3.444(5) 164.4 2_646
C104 H104 O13 1.00 2.43 3.131(5) 126.8 .
O16 H16A O17 0.84 1.92 2.758(5) 173.6 2_646
N4 H4 O19 0.88 2.01 2.862(5) 163.4 .
C117 H11H O1 0.98 2.65 3.256(6) 120.3 .
O20 H20 O1 0.84 1.84 2.677(4) 174.2 .

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_cu_shr4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2107813'
loop_
_audit_author_name
_audit_author_address
RongChen
;Kunming Institute of Botany
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H39 N O4, H2 O'
_chemical_formula_sum            'C29 H41 N O5'
_chemical_formula_weight         483.63

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'

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

_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.
;

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

_cell_length_a                   10.0184(8)
_cell_length_b                   10.0382(8)
_cell_length_c                   51.346(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5163.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      70.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   0.4207
_exptl_transmission_factor_max   0.5856
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24369
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         1.721
_diffrn_reflns_theta_max         70.373
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             8839
_reflns_number_gt                8758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.857
_reflns_Friedel_fraction_full    0.899

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+3.1420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3559 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8839
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O5 O 1.0218(2) 0.5617(2) 0.76611(4) 0.0184(4) Uani 1 1 d . . . . .
O4 O 0.9834(2) 0.0223(2) 0.48943(4) 0.0175(4) Uani 1 1 d . . . . .
H4 H 1.0390 0.0814 0.4854 0.026 Uiso 1 1 calc R U . . .
O1 O 0.6471(2) 0.2683(2) 0.51640(4) 0.0179(4) Uani 1 1 d . . . . .
O8 O 0.7698(2) 0.22512(19) 0.74195(4) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.8262 0.1670 0.7377 0.026 Uiso 1 1 calc R U . . .
O2 O 0.4419(2) -0.1310(2) 0.49400(4) 0.0201(5) Uani 1 1 d . . . . .
H2 H 0.4463 -0.1572 0.5095 0.030 Uiso 1 1 calc R U . . .
O3 O 0.5089(2) -0.1492(2) 0.54417(4) 0.0216(5) Uani 1 1 d . . . . .
O7 O 0.5933(2) 0.6870(2) 0.79737(4) 0.0234(5) Uani 1 1 d . . . . .
O2S O 0.1942(2) 0.9023(2) 0.51878(4) 0.0248(5) Uani 1 1 d . . . . .
H2SA H 0.1128 0.9131 0.5076 0.037 Uiso 1 1 d R U . . .
H2SB H 0.2593 0.9009 0.5056 0.037 Uiso 1 1 d R U . . .
O6 O 0.6106(2) 0.7612(2) 0.74772(4) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.5807 0.7451 0.7627 0.036 Uiso 1 1 calc R U . . .
O1S O 0.6559(3) 0.0124(2) 0.77231(4) 0.0284(5) Uani 1 1 d . . . . .
H1SA H 0.6572 0.0882 0.7623 0.043 Uiso 1 1 d R U . . .
H1SB H 0.6315 -0.0423 0.7616 0.043 Uiso 1 1 d R U . . .
N1 N 0.7039(3) 0.3056(2) 0.47395(4) 0.0169(5) Uani 1 1 d . . . . .
H78 H 0.6875 0.3917 0.4742 0.020 Uiso 1 1 calc R U . . .
N2 N 1.0472(3) 0.5100(2) 0.72307(4) 0.0172(5) Uani 1 1 d . . . . .
H77 H 1.1322 0.5315 0.7222 0.021 Uiso 1 1 calc R U . . .
C46 C 0.9769(3) 0.5202(3) 0.74508(5) 0.0160(6) Uani 1 1 d . . . . .
C17 C 0.6899(3) 0.2301(3) 0.49494(5) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.6951(3) -0.0230(3) 0.52992(5) 0.0151(6) Uani 1 1 d . . . . .
H7 H 0.6575 0.0582 0.5385 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5100(3) 0.0303(3) 0.46252(5) 0.0164(6) Uani 1 1 d . . . . .
C44 C 0.8343(3) 0.3287(3) 0.75596(5) 0.0155(6) Uani 1 1 d . . . . .
H44 H 0.9274 0.3010 0.7605 0.019 Uiso 1 1 calc R U . . .
C31 C 0.8266(3) 0.4547(3) 0.71066(5) 0.0163(6) Uani 1 1 d . . . . .
H31 H 0.7866 0.3669 0.7058 0.020 Uiso 1 1 calc R U . . .
C45 C 0.8375(3) 0.4635(3) 0.74064(5) 0.0151(6) Uani 1 1 d . . . . .
C15 C 0.8792(3) 0.0799(3) 0.50438(5) 0.0156(6) Uani 1 1 d . . . . .
H15 H 0.9070 0.1704 0.5105 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7529(3) 0.0885(3) 0.45909(5) 0.0157(6) Uani 1 1 d . . . . .
H2A H 0.8404 0.0491 0.4537 0.019 Uiso 1 1 calc R U . . .
C43 C 0.7548(3) 0.3574(3) 0.78122(5) 0.0159(6) Uani 1 1 d . . . . .
H43 H 0.6648 0.3158 0.7791 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6585(3) -0.0214(3) 0.50057(5) 0.0163(6) Uani 1 1 d . . . . .
H6A H 0.6930 -0.1065 0.4930 0.020 Uiso 1 1 calc R U . . .
C30 C 0.9726(3) 0.4606(3) 0.70067(5) 0.0174(6) Uani 1 1 d . . . . .
H30 H 0.9789 0.5266 0.6861 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9514(3) -0.1928(3) 0.56888(6) 0.0212(6) Uani 1 1 d . . . . .
H11A H 1.0249 -0.2391 0.5781 0.025 Uiso 1 1 calc R U . . .
H11B H 0.9525 -0.2227 0.5505 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7333(3) 0.5109(3) 0.78261(5) 0.0163(6) Uani 1 1 d . . . . .
H36 H 0.8141 0.5538 0.7904 0.020 Uiso 1 1 calc R U . . .
C14 C 0.8494(3) -0.0096(3) 0.52814(5) 0.0160(6) Uani 1 1 d . . . . .
H14 H 0.8841 -0.1002 0.5237 0.019 Uiso 1 1 calc R U . . .
C33 C 0.7642(3) 0.6969(3) 0.71482(5) 0.0178(6) Uani 1 1 d . . . . .
C48 C 0.9538(3) 0.2688(3) 0.66877(5) 0.0203(6) Uani 1 1 d . . . . .
C8 C 0.6535(3) -0.1467(3) 0.54533(5) 0.0163(6) Uani 1 1 d . . . . .
H8A H 0.6899 -0.2281 0.5366 0.020 Uiso 1 1 calc R U . . .
C54 C 0.7401(4) 0.5822(3) 0.67071(5) 0.0230(7) Uani 1 1 d . . . . .
H54A H 0.6721 0.6461 0.6650 0.035 Uiso 1 1 calc R U . . .
H54B H 0.7224 0.4952 0.6628 0.035 Uiso 1 1 calc R U . . .
H54C H 0.8285 0.6137 0.6654 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8186(3) 0.2940(3) 0.80470(5) 0.0183(6) Uani 1 1 d . . . . .
H42 H 0.9133 0.2914 0.8054 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7440(3) 0.0906(3) 0.48908(5) 0.0154(6) Uani 1 1 d . . . . .
C41 C 0.7510(4) 0.2409(3) 0.82476(5) 0.0214(6) Uani 1 1 d . . . . .
C35 C 0.7253(3) 0.5463(3) 0.75336(5) 0.0161(6) Uani 1 1 d . . . . .
H35 H 0.6389 0.5097 0.7468 0.019 Uiso 1 1 calc R U . . .
C1 C 0.7479(3) 0.2372(3) 0.45054(5) 0.0164(6) Uani 1 1 d . . . . .
H1 H 0.6790 0.2482 0.4366 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6369(3) 0.0027(3) 0.44763(5) 0.0169(6) Uani 1 1 d . . . . .
H3 H 0.6605 -0.0922 0.4514 0.020 Uiso 1 1 calc R U . . .
C47 C 1.0299(3) 0.3256(3) 0.69159(5) 0.0213(6) Uani 1 1 d . . . . .
H47A H 1.1246 0.3375 0.6866 0.026 Uiso 1 1 calc R U . . .
H47B H 1.0267 0.2616 0.7062 0.026 Uiso 1 1 calc R U . . .
C37 C 0.6108(3) 0.5444(3) 0.79916(6) 0.0192(6) Uani 1 1 d . . . . .
H37 H 0.5307 0.4989 0.7917 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5134(3) -0.0076(3) 0.49135(5) 0.0164(6) Uani 1 1 d . . . . .
H5 H 0.4677 0.0630 0.5018 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9233(3) 0.2240(3) 0.41573(6) 0.0222(7) Uani 1 1 d . . . . .
C32 C 0.7356(3) 0.5692(3) 0.70022(5) 0.0185(6) Uani 1 1 d . . . . .
H32 H 0.6419 0.5437 0.7047 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6987(3) -0.1445(3) 0.57396(5) 0.0194(6) Uani 1 1 d . . . . .
H9A H 0.7222 -0.0515 0.5785 0.023 Uiso 1 1 calc R U . . .
H9B H 0.6216 -0.1701 0.5849 0.023 Uiso 1 1 calc R U . . .
C34 C 0.7337(3) 0.6909(3) 0.74400(5) 0.0181(6) Uani 1 1 d . . . . .
H34 H 0.8062 0.7376 0.7538 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6251(3) 0.5064(3) 0.82810(5) 0.0212(6) Uani 1 1 d . . . . .
H38A H 0.7213 0.4938 0.8317 0.025 Uiso 1 1 calc R U . . .
H38B H 0.5949 0.5834 0.8386 0.025 Uiso 1 1 calc R U . . .
C28 C 1.0618(4) 0.0065(4) 0.59181(6) 0.0268(7) Uani 1 1 d . . . . .
H28A H 1.1540 -0.0235 0.5893 0.040 Uiso 1 1 calc R U . . .
H28B H 1.0276 -0.0280 0.6084 0.040 Uiso 1 1 calc R U . . .
H28C H 1.0592 0.1041 0.5920 0.040 Uiso 1 1 calc R U . . .
C49 C 0.9512(4) 0.3332(3) 0.64473(6) 0.0265(7) Uani 1 1 d . . . . .
H49 H 1.0044 0.4104 0.6421 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8169(3) -0.2338(3) 0.58139(5) 0.0212(6) Uani 1 1 d . . . . .
H10 H 0.7958 -0.3258 0.5752 0.025 Uiso 1 1 calc R U . . .
C53 C 0.8786(4) 0.1538(3) 0.67166(6) 0.0242(7) Uani 1 1 d . . . . .
H53 H 0.8808 0.1071 0.6878 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8826(3) 0.2918(3) 0.44071(6) 0.0208(6) Uani 1 1 d . . . . .
H18A H 0.8750 0.3890 0.4377 0.025 Uiso 1 1 calc R U . . .
H18B H 0.9520 0.2770 0.4541 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8548(4) 0.2505(3) 0.39266(6) 0.0248(7) Uani 1 1 d . . . . .
H24 H 0.7885 0.3181 0.3924 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5512(4) 0.3828(3) 0.83792(6) 0.0247(7) Uani 1 1 d . . . . .
H39 H 0.4555 0.3928 0.8327 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8823(4) 0.1793(4) 0.37009(7) 0.0311(8) Uani 1 1 d . . . . .
H23 H 0.8339 0.1973 0.3546 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6263(3) 0.0135(3) 0.41800(5) 0.0211(6) Uani 1 1 d . . . . .
H25A H 0.5570 -0.0474 0.4117 0.032 Uiso 1 1 calc R U . . .
H25B H 0.7121 -0.0102 0.4101 0.032 Uiso 1 1 calc R U . . .
H25C H 0.6029 0.1051 0.4132 0.032 Uiso 1 1 calc R U . . .
C13 C 0.9246(3) 0.0347(3) 0.55191(5) 0.0177(6) Uani 1 1 d . . . . .
H13 H 0.9358 0.1279 0.5543 0.021 Uiso 1 1 calc R U . . .
C12 C 0.9765(3) -0.0445(3) 0.56976(5) 0.0198(6) Uani 1 1 d . . . . .
C26 C 0.3997(3) 0.0816(3) 0.45236(6) 0.0233(7) Uani 1 1 d . . . . .
H26A H 0.3967 0.1039 0.4344 0.028 Uiso 1 1 calc R U . . .
H26B H 0.3237 0.0961 0.4631 0.028 Uiso 1 1 calc R U . . .
C55 C 0.8089(3) 0.8082(3) 0.70428(6) 0.0230(7) Uani 1 1 d . . . . .
H55A H 0.8258 0.8122 0.6861 0.028 Uiso 1 1 calc R U . . .
H55B H 0.8243 0.8842 0.7149 0.028 Uiso 1 1 calc R U . . .
C40 C 0.6017(3) 0.2502(3) 0.82619(6) 0.0234(7) Uani 1 1 d . . . . .
H40A H 0.5676 0.1755 0.8369 0.028 Uiso 1 1 calc R U . . .
H40B H 0.5646 0.2402 0.8084 0.028 Uiso 1 1 calc R U . . .
C52 C 0.7998(4) 0.1053(4) 0.65137(6) 0.0310(8) Uani 1 1 d . . . . .
H52 H 0.7494 0.0260 0.6537 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8271(4) -0.2396(4) 0.61110(6) 0.0275(7) Uani 1 1 d . . . . .
H27A H 0.8448 -0.1501 0.6179 0.041 Uiso 1 1 calc R U . . .
H27B H 0.9001 -0.2994 0.6161 0.041 Uiso 1 1 calc R U . . .
H27C H 0.7430 -0.2729 0.6183 0.041 Uiso 1 1 calc R U . . .
C51 C 0.7951(4) 0.1727(4) 0.62796(6) 0.0326(8) Uani 1 1 d . . . . .
H51 H 0.7396 0.1416 0.6143 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4655(4) 0.7327(4) 0.80609(6) 0.0318(8) Uani 1 1 d . . . . .
H58A H 0.3952 0.6805 0.7976 0.048 Uiso 1 1 calc R U . . .
H58B H 0.4549 0.8270 0.8016 0.048 Uiso 1 1 calc R U . . .
H58C H 0.4591 0.7220 0.8250 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4484(4) -0.2679(3) 0.55391(6) 0.0280(7) Uani 1 1 d . . . . .
H29A H 0.4922 -0.3457 0.5462 0.042 Uiso 1 1 calc R U . . .
H29B H 0.3534 -0.2685 0.5494 0.042 Uiso 1 1 calc R U . . .
H29C H 0.4581 -0.2711 0.5729 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0229(4) 0.1272(4) 0.41550(7) 0.0313(8) Uani 1 1 d . . . . .
H20 H 1.0717 0.1090 0.4310 0.038 Uiso 1 1 calc R U . . .
C50 C 0.8724(4) 0.2863(4) 0.62462(6) 0.0335(8) Uani 1 1 d . . . . .
H50 H 0.8710 0.3321 0.6084 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5557(4) 0.3813(4) 0.86784(6) 0.0369(9) Uani 1 1 d . . . . .
H56A H 0.6488 0.3810 0.8737 0.055 Uiso 1 1 calc R U . . .
H56B H 0.5105 0.3012 0.8743 0.055 Uiso 1 1 calc R U . . .
H56C H 0.5105 0.4607 0.8746 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9800(4) 0.0823(4) 0.37021(7) 0.0388(10) Uani 1 1 d . . . . .
H22 H 0.9984 0.0330 0.3548 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0513(4) 0.0571(4) 0.39285(8) 0.0402(10) Uani 1 1 d . . . . .
H21 H 1.1199 -0.0083 0.3929 0.048 Uiso 1 1 calc R U . . .
C57 C 0.8236(4) 0.1773(4) 0.84735(6) 0.0329(8) Uani 1 1 d . . . . .
H57A H 0.9200 0.1808 0.8442 0.049 Uiso 1 1 calc R U . . .
H57B H 0.7954 0.0843 0.8491 0.049 Uiso 1 1 calc R U . . .
H57C H 0.8025 0.2257 0.8634 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C46 1.241(4) . ?
O4 C15 1.419(3) . ?
O4 H4 0.8400 . ?
O1 C17 1.243(4) . ?
O8 C44 1.420(4) . ?
O8 H8 0.8400 . ?
O2 C5 1.438(4) . ?
O2 H2 0.8400 . ?
O3 C29 1.427(4) . ?
O3 C8 1.450(4) . ?
O7 C58 1.432(4) . ?
O7 C37 1.445(4) . ?
O2S H2SA 1.0029 . ?
O2S H2SB 0.9384 . ?
O6 C34 1.433(4) . ?
O6 H6 0.8400 . ?
O1S H1SA 0.9200 . ?
O1S H1SB 0.8140 . ?
N1 C17 1.325(4) . ?
N1 C1 1.453(4) . ?
N1 H78 0.8800 . ?
N2 C46 1.335(4) . ?
N2 C30 1.459(4) . ?
N2 H77 0.8800 . ?
C46 C45 1.525(4) . ?
C17 C16 1.531(4) . ?
C7 C8 1.531(4) . ?
C7 C6 1.551(4) . ?
C7 C14 1.554(4) . ?
C7 H7 1.0000 . ?
C4 C26 1.326(4) . ?
C4 C3 1.510(4) . ?
C4 C5 1.529(4) . ?
C44 C43 1.549(4) . ?
C44 C45 1.566(4) . ?
C44 H44 1.0000 . ?
C31 C45 1.546(4) . ?
C31 C30 1.551(4) . ?
C31 C32 1.561(4) . ?
C31 H31 1.0000 . ?
C45 C35 1.543(4) . ?
C15 C14 1.545(4) . ?
C15 C16 1.570(4) . ?
C15 H15 1.0000 . ?
C2 C16 1.543(4) . ?
C2 C1 1.557(4) . ?
C2 C3 1.562(4) . ?
C2 H2A 1.0000 . ?
C43 C42 1.506(4) . ?
C43 C36 1.557(4) . ?
C43 H43 1.0000 . ?
C6 C16 1.532(4) . ?
C6 C5 1.535(4) . ?
C6 H6A 1.0000 . ?
C30 C47 1.544(4) . ?
C30 H30 1.0000 . ?
C11 C12 1.511(4) . ?
C11 C10 1.549(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C36 C37 1.530(4) . ?
C36 C35 1.545(4) . ?
C36 H36 1.0000 . ?
C14 C13 1.502(4) . ?
C14 H14 1.0000 . ?
C33 C55 1.320(4) . ?
C33 C32 1.512(4) . ?
C33 C34 1.531(4) . ?
C48 C53 1.387(5) . ?
C48 C49 1.393(4) . ?
C48 C47 1.510(4) . ?
C8 C9 1.539(4) . ?
C8 H8A 1.0000 . ?
C54 C32 1.521(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C42 C41 1.343(4) . ?
C42 H42 0.9500 . ?
C41 C40 1.501(5) . ?
C41 C57 1.510(4) . ?
C35 C34 1.531(4) . ?
C35 H35 1.0000 . ?
C1 C18 1.542(4) . ?
C1 H1 1.0000 . ?
C3 C25 1.529(4) . ?
C3 H3 1.0000 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C37 C38 1.541(4) . ?
C37 H37 1.0000 . ?
C5 H5 1.0000 . ?
C19 C20 1.393(5) . ?
C19 C24 1.394(5) . ?
C19 C18 1.508(4) . ?
C32 H32 1.0000 . ?
C9 C10 1.534(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C34 H34 1.0000 . ?
C38 C39 1.531(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C28 C12 1.508(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C49 C50 1.382(5) . ?
C49 H49 0.9500 . ?
C10 C27 1.530(4) . ?
C10 H10 1.0000 . ?
C53 C52 1.394(5) . ?
C53 H53 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C24 C23 1.389(5) . ?
C24 H24 0.9500 . ?
C39 C56 1.537(4) . ?
C39 C40 1.546(5) . ?
C39 H39 1.0000 . ?
C23 C22 1.380(6) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 C12 1.320(4) . ?
C13 H13 0.9500 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C55 H55A 0.9500 . ?
C55 H55B 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C52 C51 1.380(5) . ?
C52 H52 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C51 C50 1.389(5) . ?
C51 H51 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 C21 1.389(5) . ?
C20 H20 0.9500 . ?
C50 H50 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C22 C21 1.388(6) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O4 H4 109.5 . . ?
C44 O8 H8 109.5 . . ?
C5 O2 H2 109.5 . . ?
C29 O3 C8 115.1(2) . . ?
C58 O7 C37 114.0(3) . . ?
H2SA O2S H2SB 98.9 . . ?
C34 O6 H6 109.5 . . ?
H1SA O1S H1SB 100.6 . . ?
C17 N1 C1 115.8(2) . . ?
C17 N1 H78 122.1 . . ?
C1 N1 H78 122.1 . . ?
C46 N2 C30 115.0(3) . . ?
C46 N2 H77 122.5 . . ?
C30 N2 H77 122.5 . . ?
O5 C46 N2 124.8(3) . . ?
O5 C46 C45 125.9(3) . . ?
N2 C46 C45 109.1(2) . . ?
O1 C17 N1 125.5(3) . . ?
O1 C17 C16 125.3(3) . . ?
N1 C17 C16 109.0(2) . . ?
C8 C7 C6 116.5(2) . . ?
C8 C7 C14 111.8(2) . . ?
C6 C7 C14 100.2(2) . . ?
C8 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C14 C7 H7 109.3 . . ?
C26 C4 C3 125.0(3) . . ?
C26 C4 C5 119.7(3) . . ?
C3 C4 C5 115.2(2) . . ?
O8 C44 C43 109.0(2) . . ?
O8 C44 C45 112.8(2) . . ?
C43 C44 C45 105.7(2) . . ?
O8 C44 H44 109.7 . . ?
C43 C44 H44 109.7 . . ?
C45 C44 H44 109.7 . . ?
C45 C31 C30 105.1(2) . . ?
C45 C31 C32 110.0(2) . . ?
C30 C31 C32 114.1(2) . . ?
C45 C31 H31 109.2 . . ?
C30 C31 H31 109.2 . . ?
C32 C31 H31 109.2 . . ?
C46 C45 C35 113.7(2) . . ?
C46 C45 C31 103.6(2) . . ?
C35 C45 C31 113.6(2) . . ?
C46 C45 C44 105.4(2) . . ?
C35 C45 C44 103.8(2) . . ?
C31 C45 C44 116.7(2) . . ?
O4 C15 C14 109.4(2) . . ?
O4 C15 C16 113.1(2) . . ?
C14 C15 C16 105.5(2) . . ?
O4 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
C16 C15 H15 109.6 . . ?
C16 C2 C1 105.4(2) . . ?
C16 C2 C3 109.9(2) . . ?
C1 C2 C3 113.5(2) . . ?
C16 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C42 C43 C44 111.9(3) . . ?
C42 C43 C36 116.1(2) . . ?
C44 C43 C36 107.1(2) . . ?
C42 C43 H43 107.1 . . ?
C44 C43 H43 107.1 . . ?
C36 C43 H43 107.1 . . ?
C16 C6 C5 110.2(2) . . ?
C16 C6 C7 104.5(2) . . ?
C5 C6 C7 121.6(2) . . ?
C16 C6 H6A 106.6 . . ?
C5 C6 H6A 106.6 . . ?
C7 C6 H6A 106.6 . . ?
N2 C30 C47 110.2(2) . . ?
N2 C30 C31 103.6(2) . . ?
C47 C30 C31 114.6(2) . . ?
N2 C30 H30 109.4 . . ?
C47 C30 H30 109.4 . . ?
C31 C30 H30 109.4 . . ?
C12 C11 C10 113.2(3) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C37 C36 C35 116.6(2) . . ?
C37 C36 C43 110.7(2) . . ?
C35 C36 C43 101.0(2) . . ?
C37 C36 H36 109.4 . . ?
C35 C36 H36 109.4 . . ?
C43 C36 H36 109.4 . . ?
C13 C14 C15 111.8(2) . . ?
C13 C14 C7 118.5(2) . . ?
C15 C14 C7 106.8(2) . . ?
C13 C14 H14 106.3 . . ?
C15 C14 H14 106.3 . . ?
C7 C14 H14 106.3 . . ?
C55 C33 C32 125.3(3) . . ?
C55 C33 C34 120.2(3) . . ?
C32 C33 C34 114.4(2) . . ?
C53 C48 C49 118.1(3) . . ?
C53 C48 C47 120.4(3) . . ?
C49 C48 C47 121.5(3) . . ?
O3 C8 C7 105.4(2) . . ?
O3 C8 C9 109.5(2) . . ?
C7 C8 C9 113.7(2) . . ?
O3 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C32 C54 H54A 109.5 . . ?
C32 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C32 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C42 C43 124.6(3) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
C17 C16 C6 113.5(2) . . ?
C17 C16 C2 103.3(2) . . ?
C6 C16 C2 114.0(2) . . ?
C17 C16 C15 105.6(2) . . ?
C6 C16 C15 103.9(2) . . ?
C2 C16 C15 116.6(2) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 C57 120.9(3) . . ?
C40 C41 C57 118.0(3) . . ?
C34 C35 C45 109.8(2) . . ?
C34 C35 C36 121.4(2) . . ?
C45 C35 C36 104.5(2) . . ?
C34 C35 H35 106.8 . . ?
C45 C35 H35 106.8 . . ?
C36 C35 H35 106.8 . . ?
N1 C1 C18 111.6(2) . . ?
N1 C1 C2 103.3(2) . . ?
C18 C1 C2 113.9(3) . . ?
N1 C1 H1 109.3 . . ?
C18 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C4 C3 C25 115.6(3) . . ?
C4 C3 C2 109.5(2) . . ?
C25 C3 C2 112.8(2) . . ?
C4 C3 H3 106.1 . . ?
C25 C3 H3 106.1 . . ?
C2 C3 H3 106.1 . . ?
C48 C47 C30 112.2(3) . . ?
C48 C47 H47A 109.2 . . ?
C30 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C30 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O7 C37 C36 106.2(2) . . ?
O7 C37 C38 108.5(2) . . ?
C36 C37 C38 114.0(2) . . ?
O7 C37 H37 109.3 . . ?
C36 C37 H37 109.3 . . ?
C38 C37 H37 109.3 . . ?
O2 C5 C4 107.2(2) . . ?
O2 C5 C6 111.4(2) . . ?
C4 C5 C6 110.0(2) . . ?
O2 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 C18 121.0(3) . . ?
C24 C19 C18 120.2(3) . . ?
C33 C32 C54 114.5(2) . . ?
C33 C32 C31 110.1(2) . . ?
C54 C32 C31 112.8(2) . . ?
C33 C32 H32 106.3 . . ?
C54 C32 H32 106.3 . . ?
C31 C32 H32 106.3 . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
O6 C34 C33 106.4(2) . . ?
O6 C34 C35 112.2(3) . . ?
C33 C34 C35 110.8(2) . . ?
O6 C34 H34 109.1 . . ?
C33 C34 H34 109.1 . . ?
C35 C34 H34 109.1 . . ?
C39 C38 C37 118.2(3) . . ?
C39 C38 H38A 107.7 . . ?
C37 C38 H38A 107.7 . . ?
C39 C38 H38B 107.7 . . ?
C37 C38 H38B 107.7 . . ?
H38A C38 H38B 107.1 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C50 C49 C48 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C27 C10 C9 108.8(3) . . ?
C27 C10 C11 111.4(3) . . ?
C9 C10 C11 114.4(2) . . ?
C27 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C48 C53 C52 121.2(3) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C19 C18 C1 110.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C38 C39 C56 108.9(3) . . ?
C38 C39 C40 114.3(3) . . ?
C56 C39 C40 111.8(3) . . ?
C38 C39 H39 107.2 . . ?
C56 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 C14 125.7(3) . . ?
C12 C13 H13 117.2 . . ?
C14 C13 H13 117.2 . . ?
C13 C12 C28 122.7(3) . . ?
C13 C12 C11 120.5(3) . . ?
C28 C12 C11 116.8(3) . . ?
C4 C26 H26A 120.0 . . ?
C4 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C33 C55 H55A 120.0 . . ?
C33 C55 H55B 120.0 . . ?
H55A C55 H55B 120.0 . . ?
C41 C40 C39 113.5(3) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C39 C56 H56A 109.5 . . ?
C39 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C39 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C41 C57 H57A 109.5 . . ?
C41 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C41 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N2 C46 O5 -179.0(3) . . . . ?
C30 N2 C46 C45 5.1(3) . . . . ?
C1 N1 C17 O1 -176.2(3) . . . . ?
C1 N1 C17 C16 7.7(4) . . . . ?
O5 C46 C45 C35 45.3(4) . . . . ?
N2 C46 C45 C35 -138.9(2) . . . . ?
O5 C46 C45 C31 169.1(3) . . . . ?
N2 C46 C45 C31 -15.1(3) . . . . ?
O5 C46 C45 C44 -67.7(3) . . . . ?
N2 C46 C45 C44 108.1(2) . . . . ?
C30 C31 C45 C46 18.6(3) . . . . ?
C32 C31 C45 C46 -104.6(3) . . . . ?
C30 C31 C45 C35 142.5(2) . . . . ?
C32 C31 C45 C35 19.3(3) . . . . ?
C30 C31 C45 C44 -96.8(3) . . . . ?
C32 C31 C45 C44 140.0(3) . . . . ?
O8 C44 C45 C46 -138.2(2) . . . . ?
C43 C44 C45 C46 102.7(3) . . . . ?
O8 C44 C45 C35 101.9(3) . . . . ?
C43 C44 C45 C35 -17.1(3) . . . . ?
O8 C44 C45 C31 -23.9(4) . . . . ?
C43 C44 C45 C31 -142.9(3) . . . . ?
O8 C44 C43 C42 101.0(3) . . . . ?
C45 C44 C43 C42 -137.5(3) . . . . ?
O8 C44 C43 C36 -130.7(2) . . . . ?
C45 C44 C43 C36 -9.2(3) . . . . ?
C8 C7 C6 C16 -164.7(3) . . . . ?
C14 C7 C6 C16 -44.0(3) . . . . ?
C8 C7 C6 C5 70.1(4) . . . . ?
C14 C7 C6 C5 -169.2(3) . . . . ?
C46 N2 C30 C47 -116.0(3) . . . . ?
C46 N2 C30 C31 7.1(3) . . . . ?
C45 C31 C30 N2 -15.9(3) . . . . ?
C32 C31 C30 N2 104.6(3) . . . . ?
C45 C31 C30 C47 104.2(3) . . . . ?
C32 C31 C30 C47 -135.2(2) . . . . ?
C42 C43 C36 C37 -78.5(3) . . . . ?
C44 C43 C36 C37 155.7(2) . . . . ?
C42 C43 C36 C35 157.4(3) . . . . ?
C44 C43 C36 C35 31.5(3) . . . . ?
O4 C15 C14 C13 94.4(3) . . . . ?
C16 C15 C14 C13 -143.6(2) . . . . ?
O4 C15 C14 C7 -134.4(2) . . . . ?
C16 C15 C14 C7 -12.5(3) . . . . ?
C8 C7 C14 C13 -74.4(3) . . . . ?
C6 C7 C14 C13 161.5(2) . . . . ?
C8 C7 C14 C15 158.3(2) . . . . ?
C6 C7 C14 C15 34.3(3) . . . . ?
C29 O3 C8 C7 170.7(2) . . . . ?
C29 O3 C8 C9 -66.6(3) . . . . ?
C6 C7 C8 O3 -62.8(3) . . . . ?
C14 C7 C8 O3 -177.2(2) . . . . ?
C6 C7 C8 C9 177.3(3) . . . . ?
C14 C7 C8 C9 62.9(3) . . . . ?
C44 C43 C42 C41 -143.7(3) . . . . ?
C36 C43 C42 C41 92.9(4) . . . . ?
O1 C17 C16 C6 44.0(4) . . . . ?
N1 C17 C16 C6 -139.8(3) . . . . ?
O1 C17 C16 C2 167.9(3) . . . . ?
N1 C17 C16 C2 -15.9(3) . . . . ?
O1 C17 C16 C15 -69.1(4) . . . . ?
N1 C17 C16 C15 107.1(3) . . . . ?
C5 C6 C16 C17 55.0(3) . . . . ?
C7 C6 C16 C17 -77.2(3) . . . . ?
C5 C6 C16 C2 -62.8(3) . . . . ?
C7 C6 C16 C2 165.0(2) . . . . ?
C5 C6 C16 C15 169.2(2) . . . . ?
C7 C6 C16 C15 37.0(3) . . . . ?
C1 C2 C16 C17 17.6(3) . . . . ?
C3 C2 C16 C17 -105.0(3) . . . . ?
C1 C2 C16 C6 141.2(3) . . . . ?
C3 C2 C16 C6 18.5(3) . . . . ?
C1 C2 C16 C15 -97.7(3) . . . . ?
C3 C2 C16 C15 139.6(2) . . . . ?
O4 C15 C16 C17 -135.7(2) . . . . ?
C14 C15 C16 C17 104.8(3) . . . . ?
O4 C15 C16 C6 104.7(3) . . . . ?
C14 C15 C16 C6 -14.9(3) . . . . ?
O4 C15 C16 C2 -21.6(3) . . . . ?
C14 C15 C16 C2 -141.2(2) . . . . ?
C43 C42 C41 C40 -4.7(5) . . . . ?
C43 C42 C41 C57 179.0(3) . . . . ?
C46 C45 C35 C34 55.1(3) . . . . ?
C31 C45 C35 C34 -63.1(3) . . . . ?
C44 C45 C35 C34 169.1(2) . . . . ?
C46 C45 C35 C36 -76.5(3) . . . . ?
C31 C45 C35 C36 165.3(2) . . . . ?
C44 C45 C35 C36 37.5(3) . . . . ?
C37 C36 C35 C34 73.0(4) . . . . ?
C43 C36 C35 C34 -167.0(3) . . . . ?
C37 C36 C35 C45 -162.5(2) . . . . ?
C43 C36 C35 C45 -42.5(3) . . . . ?
C17 N1 C1 C18 -118.7(3) . . . . ?
C17 N1 C1 C2 4.1(4) . . . . ?
C16 C2 C1 N1 -13.7(3) . . . . ?
C3 C2 C1 N1 106.6(3) . . . . ?
C16 C2 C1 C18 107.5(3) . . . . ?
C3 C2 C1 C18 -132.2(3) . . . . ?
C26 C4 C3 C25 -10.8(4) . . . . ?
C5 C4 C3 C25 168.2(2) . . . . ?
C26 C4 C3 C2 118.0(3) . . . . ?
C5 C4 C3 C2 -63.0(3) . . . . ?
C16 C2 C3 C4 40.8(3) . . . . ?
C1 C2 C3 C4 -77.0(3) . . . . ?
C16 C2 C3 C25 171.1(2) . . . . ?
C1 C2 C3 C25 53.3(3) . . . . ?
C53 C48 C47 C30 -112.5(3) . . . . ?
C49 C48 C47 C30 64.2(4) . . . . ?
N2 C30 C47 C48 178.7(2) . . . . ?
C31 C30 C47 C48 62.3(3) . . . . ?
C58 O7 C37 C36 165.0(2) . . . . ?
C58 O7 C37 C38 -72.0(3) . . . . ?
C35 C36 C37 O7 -60.6(3) . . . . ?
C43 C36 C37 O7 -175.3(2) . . . . ?
C35 C36 C37 C38 179.9(3) . . . . ?
C43 C36 C37 C38 65.3(3) . . . . ?
C26 C4 C5 O2 76.8(3) . . . . ?
C3 C4 C5 O2 -102.2(3) . . . . ?
C26 C4 C5 C6 -161.9(3) . . . . ?
C3 C4 C5 C6 19.0(3) . . . . ?
C16 C6 C5 O2 160.1(2) . . . . ?
C7 C6 C5 O2 -77.3(3) . . . . ?
C16 C6 C5 C4 41.4(3) . . . . ?
C7 C6 C5 C4 164.0(2) . . . . ?
C55 C33 C32 C54 -9.8(5) . . . . ?
C34 C33 C32 C54 168.8(3) . . . . ?
C55 C33 C32 C31 118.6(3) . . . . ?
C34 C33 C32 C31 -62.8(3) . . . . ?
C45 C31 C32 C33 40.4(3) . . . . ?
C30 C31 C32 C33 -77.4(3) . . . . ?
C45 C31 C32 C54 169.7(3) . . . . ?
C30 C31 C32 C54 51.9(3) . . . . ?
O3 C8 C9 C10 137.6(3) . . . . ?
C7 C8 C9 C10 -104.9(3) . . . . ?
C55 C33 C34 O6 75.2(4) . . . . ?
C32 C33 C34 O6 -103.5(3) . . . . ?
C55 C33 C34 C35 -162.5(3) . . . . ?
C32 C33 C34 C35 18.8(4) . . . . ?
C45 C35 C34 O6 160.3(2) . . . . ?
C36 C35 C34 O6 -77.7(3) . . . . ?
C45 C35 C34 C33 41.5(3) . . . . ?
C36 C35 C34 C33 163.5(3) . . . . ?
O7 C37 C38 C39 137.4(3) . . . . ?
C36 C37 C38 C39 -104.4(3) . . . . ?
C53 C48 C49 C50 2.2(5) . . . . ?
C47 C48 C49 C50 -174.6(3) . . . . ?
C8 C9 C10 C27 -168.3(3) . . . . ?
C8 C9 C10 C11 66.4(4) . . . . ?
C12 C11 C10 C27 -80.1(3) . . . . ?
C12 C11 C10 C9 43.8(3) . . . . ?
C49 C48 C53 C52 -1.6(5) . . . . ?
C47 C48 C53 C52 175.2(3) . . . . ?
C20 C19 C18 C1 -104.4(3) . . . . ?
C24 C19 C18 C1 71.0(4) . . . . ?
N1 C1 C18 C19 -177.3(2) . . . . ?
C2 C1 C18 C19 66.2(3) . . . . ?
C20 C19 C24 C23 1.9(5) . . . . ?
C18 C19 C24 C23 -173.6(3) . . . . ?
C37 C38 C39 C56 -168.3(3) . . . . ?
C37 C38 C39 C40 66.0(4) . . . . ?
C19 C24 C23 C22 -1.0(5) . . . . ?
C15 C14 C13 C12 -143.4(3) . . . . ?
C7 C14 C13 C12 91.7(4) . . . . ?
C14 C13 C12 C28 174.2(3) . . . . ?
C14 C13 C12 C11 -6.2(5) . . . . ?
C10 C11 C12 C13 -83.1(4) . . . . ?
C10 C11 C12 C28 96.6(3) . . . . ?
C42 C41 C40 C39 -83.9(4) . . . . ?
C57 C41 C40 C39 92.5(3) . . . . ?
C38 C39 C40 C41 42.9(4) . . . . ?
C56 C39 C40 C41 -81.3(4) . . . . ?
C48 C53 C52 C51 -0.4(5) . . . . ?
C53 C52 C51 C50 1.9(6) . . . . ?
C24 C19 C20 C21 -1.2(5) . . . . ?
C18 C19 C20 C21 174.3(3) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C52 C51 C50 C49 -1.3(6) . . . . ?
C24 C23 C22 C21 -0.6(6) . . . . ?
C23 C22 C21 C20 1.3(6) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29A O4 0.98 2.55 3.405(4) 146.1 4_446
C58 H58A O8 0.98 2.66 3.413(4) 134.1 3_656
C18 H18B O1 0.99 2.51 3.499(4) 172.9 4_556
C47 H47B O5 0.99 2.51 3.464(4) 163.1 3_746
C36 H36 O5 1.00 2.43 3.054(4) 120.1 .
C2 H2A O4 1.00 2.34 2.864(4) 111.5 .
C31 H31 O8 1.00 2.35 2.866(3) 111.4 .
C7 H7 O1 1.00 2.40 3.044(3) 121.6 .
N2 H77 O1S 0.88 2.15 2.984(4) 157.9 3_756
N1 H78 O2S 0.88 2.10 2.958(3) 164.5 4_566
O1S H1SB O6 0.81 2.11 2.856(3) 152.8 1_545
O1S H1SA O8 0.92 2.06 2.880(3) 147.5 .
O6 H6 O7 0.84 1.88 2.662(3) 154.5 .
O2S H2SB O2 0.94 1.95 2.809(3) 150.9 1_565
O2S H2SA O4 1.00 1.94 2.861(3) 151.8 1_465
O2 H2 O3 0.84 1.89 2.668(3) 153.9 .
O8 H8 O5 0.84 1.86 2.687(3) 165.9 3_746
O4 H4 O1 0.84 1.86 2.683(3) 166.3 4_556
C29 H29A O4 0.98 2.55 3.405(4) 146.1 4_446
C58 H58A O8 0.98 2.66 3.413(4) 134.1 3_656
C18 H18B O1 0.99 2.51 3.499(4) 172.9 4_556
C47 H47B O5 0.99 2.51 3.464(4) 163.1 3_746
C36 H36 O5 1.00 2.43 3.054(4) 120.1 .
C2 H2A O4 1.00 2.34 2.864(4) 111.5 .
C31 H31 O8 1.00 2.35 2.866(3) 111.4 .
C7 H7 O1 1.00 2.40 3.044(3) 121.6 .
N2 H77 O1S 0.88 2.15 2.984(4) 157.9 3_756
N1 H78 O2S 0.88 2.10 2.958(3) 164.5 4_566
O1S H1SB O6 0.81 2.11 2.856(3) 152.8 1_545
O1S H1SA O8 0.92 2.06 2.880(3) 147.5 .
O6 H6 O7 0.84 1.88 2.662(3) 154.5 .
O2S H2SB O2 0.94 1.95 2.809(3) 150.9 1_565
O2S H2SA O4 1.00 1.94 2.861(3) 151.8 1_465
O2 H2 O3 0.84 1.89 2.668(3) 153.9 .
O8 H8 O5 0.84 1.86 2.687(3) 165.9 3_746
O4 H4 O1 0.84 1.86 2.683(3) 166.3 4_556
O4 H4 O1 0.84 1.86 2.683(3) 166.3 4_556
O8 H8 O5 0.84 1.86 2.687(3) 165.9 3_746
O2 H2 O3 0.84 1.89 2.668(3) 153.9 .
O2S H2SA O4 1.00 1.94 2.861(3) 151.8 1_465
O2S H2SB O2 0.94 1.95 2.809(3) 150.9 1_565
O6 H6 O7 0.84 1.88 2.662(3) 154.5 .
O1S H1SA O8 0.92 2.06 2.880(3) 147.5 .
O1S H1SB O6 0.81 2.11 2.856(3) 152.8 1_545
N1 H78 O2S 0.88 2.10 2.958(3) 164.5 4_566
N2 H77 O1S 0.88 2.15 2.984(4) 157.9 3_756
C7 H7 O1 1.00 2.40 3.044(3) 121.6 .
C31 H31 O8 1.00 2.35 2.866(3) 111.4 .
C2 H2A O4 1.00 2.34 2.864(4) 111.5 .
C36 H36 O5 1.00 2.43 3.054(4) 120.1 .
C47 H47B O5 0.99 2.51 3.464(4) 163.1 3_746
C18 H18B O1 0.99 2.51 3.499(4) 172.9 4_556
C58 H58A O8 0.98 2.66 3.413(4) 134.1 3_656
C29 H29A O4 0.98 2.55 3.405(4) 146.1 4_446

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060

