# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2012141_0m
_database_code_depnum_ccdc_archive 'CCDC 2126622'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 O9'
_chemical_formula_weight         915.17

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.473(3)
_cell_length_b                   14.587(3)
_cell_length_c                   15.394(3)
_cell_angle_alpha                66.398(3)
_cell_angle_beta                 80.934(3)
_cell_angle_gamma                62.894(2)
_cell_volume                     2649.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4324
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30064
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.42
_reflns_number_total             11735
_reflns_number_gt                6463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0932P)²+0.0852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11735
_refine_ls_number_parameters     614
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.13242(12) 0.83757(11) -0.02877(10) 0.0490(4) Uani 1 1 d . . .
O5 O 0.52647(10) 0.49448(12) 0.13228(10) 0.0476(4) Uani 1 1 d . . .
O1 O 0.35690(12) 0.41800(12) 0.49258(10) 0.0526(4) Uani 1 1 d . . .
O8 O -0.03254(11) 0.72169(13) 0.33703(12) 0.0575(4) Uani 1 1 d . . .
O2 O 0.37834(13) 0.05945(12) 0.57439(11) 0.0577(4) Uani 1 1 d . . .
O3 O 0.04020(13) 0.69148(13) -0.20650(11) 0.0626(5) Uani 1 1 d . . .
O6 O 0.73799(12) 0.66685(14) 0.11904(14) 0.0688(5) Uani 1 1 d . . .
O7 O -0.13452(13) 1.04262(14) 0.40510(13) 0.0737(5) Uani 1 1 d . . .
C21 C 0.45245(14) 0.64903(16) 0.17965(13) 0.0334(4) Uani 1 1 d . . .
C11 C 0.15461(14) 0.65142(16) 0.04655(13) 0.0333(4) Uani 1 1 d . . .
C43 C 0.27337(14) 0.50275(15) 0.30611(13) 0.0333(4) Uani 1 1 d . . .
C46 C 0.37338(14) 0.51925(15) 0.28086(13) 0.0349(5) Uani 1 1 d . . .
H46A H 0.4235 0.4630 0.2574 0.042 Uiso 1 1 calc R . .
H46B H 0.4033 0.5105 0.3374 0.042 Uiso 1 1 calc R . .
C44 C 0.19983(14) 0.63784(15) 0.13692(13) 0.0327(4) Uani 1 1 d . . .
C42 C 0.16755(14) 0.70903(16) 0.27014(13) 0.0340(4) Uani 1 1 d . . .
C41 C 0.35087(14) 0.63551(15) 0.20473(13) 0.0325(4) Uani 1 1 d . . .
C45 C 0.30156(14) 0.65161(16) 0.11474(13) 0.0330(4) Uani 1 1 d . . .
H45A H 0.2872 0.7251 0.0677 0.040 Uiso 1 1 calc R . .
H45B H 0.3502 0.5976 0.0884 0.040 Uiso 1 1 calc R . .
C1 C 0.29903(15) 0.38446(16) 0.37819(13) 0.0357(5) Uani 1 1 d . . .
C49 C 0.22643(15) 0.52180(15) 0.21382(13) 0.0348(5) Uani 1 1 d . . .
H49A H 0.2753 0.4666 0.1887 0.042 Uiso 1 1 calc R . .
H49B H 0.1638 0.5106 0.2286 0.042 Uiso 1 1 calc R . .
C48 C 0.19432(15) 0.59107(16) 0.34436(13) 0.0364(5) Uani 1 1 d . . .
H48A H 0.2229 0.5826 0.4015 0.044 Uiso 1 1 calc R . .
H48B H 0.1315 0.5803 0.3607 0.044 Uiso 1 1 calc R . .
C50 C 0.12205(14) 0.72336(16) 0.17908(13) 0.0348(5) Uani 1 1 d . . .
H50A H 0.1052 0.7978 0.1327 0.042 Uiso 1 1 calc R . .
H50B H 0.0584 0.7140 0.1934 0.042 Uiso 1 1 calc R . .
C47 C 0.26981(15) 0.72178(16) 0.24434(14) 0.0364(5) Uani 1 1 d . . .
H47A H 0.2545 0.7957 0.1975 0.044 Uiso 1 1 calc R . .
H47B H 0.2992 0.7145 0.3005 0.044 Uiso 1 1 calc R . .
C22 C 0.53861(15) 0.57506(17) 0.14585(14) 0.0379(5) Uani 1 1 d . . .
C31 C 0.08850(15) 0.79781(16) 0.30813(13) 0.0367(5) Uani 1 1 d . . .
C2 C 0.34305(16) 0.34436(17) 0.46899(14) 0.0393(5) Uani 1 1 d . . .
C16 C 0.12270(15) 0.75131(17) -0.03427(14) 0.0380(5) Uani 1 1 d . . .
C12 C 0.14427(15) 0.56632(17) 0.03733(14) 0.0397(5) Uani 1 1 d . . .
H12 H 0.1640 0.4994 0.0892 0.048 Uiso 1 1 calc R . .
C26 C 0.46675(16) 0.73215(17) 0.18903(14) 0.0397(5) Uani 1 1 d . . .
H26 H 0.4114 0.7835 0.2095 0.048 Uiso 1 1 calc R . .
C4 C 0.35148(16) 0.16418(17) 0.50628(15) 0.0445(5) Uani 1 1 d . . .
C13 C 0.10644(16) 0.57322(18) -0.04400(15) 0.0442(5) Uani 1 1 d . . .
H13 H 0.1009 0.5131 -0.0461 0.053 Uiso 1 1 calc R . .
C14 C 0.07760(16) 0.67148(18) -0.12085(15) 0.0443(5) Uani 1 1 d . . .
C25 C 0.55925(16) 0.74363(18) 0.16970(15) 0.0440(5) Uani 1 1 d U . .
H25 H 0.5651 0.8010 0.1771 0.053 Uiso 1 1 calc R . .
C3 C 0.36881(16) 0.23594(17) 0.53120(14) 0.0447(5) Uani 1 1 d . . .
H3 H 0.3982 0.2113 0.5906 0.054 Uiso 1 1 calc R . .
C36 C -0.01005(16) 0.80163(18) 0.34001(16) 0.0456(5) Uani 1 1 d . . .
O9 O 0.39195(18) 1.04333(18) 0.77098(15) 0.0983(7) Uani 1 1 d . . .
H9 H 0.3917 1.0417 0.7184 0.147 Uiso 1 1 calc R . .
C6 C 0.28419(16) 0.30853(17) 0.35689(15) 0.0441(5) Uani 1 1 d . . .
H6 H 0.2560 0.3317 0.2973 0.053 Uiso 1 1 calc R . .
C32 C 0.10695(16) 0.88119(18) 0.31084(15) 0.0436(5) Uani 1 1 d . . .
H32 H 0.1707 0.8818 0.2905 0.052 Uiso 1 1 calc R . .
C24 C 0.64153(16) 0.66813(19) 0.13948(16) 0.0474(5) Uani 1 1 d U . .
C34 C -0.05784(18) 0.96557(19) 0.37262(16) 0.0516(6) Uani 1 1 d . . .
C5 C 0.30871(17) 0.19943(17) 0.41875(16) 0.0481(6) Uani 1 1 d . . .
H5 H 0.2964 0.1519 0.4011 0.058 Uiso 1 1 calc R . .
C15 C 0.08507(17) 0.75977(18) -0.11548(15) 0.0446(5) Uani 1 1 d . . .
H15 H 0.0644 0.8265 -0.1676 0.054 Uiso 1 1 calc R . .
C33 C 0.03612(18) 0.96483(19) 0.34213(16) 0.0501(6) Uani 1 1 d . . .
H33 H 0.0528 1.0193 0.3422 0.060 Uiso 1 1 calc R . .
C23 C 0.63050(16) 0.58497(18) 0.12710(15) 0.0475(6) Uani 1 1 d U . .
H23 H 0.6861 0.5348 0.1057 0.057 Uiso 1 1 calc R . .
C35 C -0.08053(17) 0.8838(2) 0.37154(17) 0.0553(6) Uani 1 1 d . . .
H35 H -0.1445 0.8840 0.3924 0.066 Uiso 1 1 calc R . .
C19 C 0.1106(2) 0.93613(18) -0.11108(17) 0.0606(7) Uani 1 1 d . . .
H19A H 0.0386 0.9698 -0.1318 0.073 Uiso 1 1 calc R . .
H19B H 0.1545 0.9192 -0.1623 0.073 Uiso 1 1 calc R . .
C9 C 0.3746(2) -0.02273(18) 0.54799(17) 0.0582(6) Uani 1 1 d . . .
H9A H 0.4200 -0.0324 0.4956 0.070 Uiso 1 1 calc R . .
H9B H 0.3044 0.0003 0.5283 0.070 Uiso 1 1 calc R . .
C27 C 0.61478(18) 0.40454(19) 0.11827(18) 0.0563(6) Uani 1 1 d . . .
H27A H 0.6651 0.3677 0.1702 0.068 Uiso 1 1 calc R . .
H27B H 0.6474 0.4311 0.0596 0.068 Uiso 1 1 calc R . .
C7 C 0.3964(2) 0.3868(2) 0.58384(16) 0.0633(7) Uani 1 1 d . . .
H7A H 0.4696 0.3359 0.5902 0.076 Uiso 1 1 calc R . .
H7B H 0.3596 0.3503 0.6325 0.076 Uiso 1 1 calc R . .
C28 C 0.5783(2) 0.3262(2) 0.11400(18) 0.0658(7) Uani 1 1 d U . .
H28A H 0.5425 0.3039 0.1708 0.099 Uiso 1 1 calc R . .
H28B H 0.6368 0.2620 0.1083 0.099 Uiso 1 1 calc R . .
H28C H 0.5319 0.3621 0.0601 0.099 Uiso 1 1 calc R . .
C37 C -0.1171(2) 1.1302(2) 0.4052(2) 0.0711(8) Uani 1 1 d . . .
H37A H -0.1024 1.1712 0.3417 0.085 Uiso 1 1 calc R . .
H37B H -0.0581 1.1009 0.4467 0.085 Uiso 1 1 calc R . .
C39 C -0.1209(2) 0.7083(2) 0.3834(2) 0.0810(9) Uani 1 1 d . . .
H39A H -0.1841 0.7705 0.3501 0.097 Uiso 1 1 calc R . .
H39B H -0.1220 0.7041 0.4480 0.097 Uiso 1 1 calc R . .
C51 C 0.5757(2) 0.9174(2) 0.8088(2) 0.0769(8) Uani 1 1 d . . .
C10 C 0.4095(2) -0.1294(2) 0.6329(2) 0.0797(9) Uani 1 1 d . . .
H10A H 0.4764 -0.1479 0.6552 0.120 Uiso 1 1 calc R . .
H10B H 0.4140 -0.1877 0.6156 0.120 Uiso 1 1 calc R . .
H10C H 0.3604 -0.1210 0.6822 0.120 Uiso 1 1 calc R . .
C17 C 0.0356(2) 0.6035(2) -0.2210(2) 0.0721(8) Uani 1 1 d . . .
H17A H -0.0100 0.5769 -0.1759 0.086 Uiso 1 1 calc R . .
H17B H 0.1042 0.5423 -0.2128 0.086 Uiso 1 1 calc R . .
C29 C 0.7517(2) 0.7591(2) 0.1104(3) 0.0821(9) Uani 1 1 d . . .
H29A H 0.7388 0.7698 0.1702 0.099 Uiso 1 1 calc R . .
H29B H 0.7040 0.8256 0.0624 0.099 Uiso 1 1 calc R . .
C20 C 0.1313(2) 1.0128(2) -0.0852(2) 0.0786(9) Uani 1 1 d . . .
H20A H 0.0851 1.0318 -0.0367 0.118 Uiso 1 1 calc R . .
H20B H 0.1205 1.0791 -0.1401 0.118 Uiso 1 1 calc R . .
H20C H 0.2018 0.9773 -0.0621 0.118 Uiso 1 1 calc R . .
C8 C 0.3811(3) 0.4902(2) 0.5938(2) 0.0902(10) Uani 1 1 d . . .
H8A H 0.4192 0.5245 0.5463 0.135 Uiso 1 1 calc R . .
H8B H 0.4056 0.4722 0.6556 0.135 Uiso 1 1 calc R . .
H8C H 0.3086 0.5405 0.5860 0.135 Uiso 1 1 calc R . .
C57 C 0.4627(3) 0.9386(3) 0.8325(2) 0.0882(9) Uani 1 1 d . . .
H57 H 0.4504 0.8809 0.8259 0.106 Uiso 1 1 calc R . .
C56 C 0.6009(3) 0.9986(3) 0.7446(2) 0.0927(10) Uani 1 1 d . . .
H56 H 0.5489 1.0688 0.7131 0.111 Uiso 1 1 calc R . .
C40 C -0.1129(2) 0.6022(3) 0.3828(3) 0.0985(11) Uani 1 1 d . . .
H40A H -0.1133 0.6080 0.3185 0.148 Uiso 1 1 calc R . .
H40B H -0.1709 0.5892 0.4148 0.148 Uiso 1 1 calc R . .
H40C H -0.0495 0.5417 0.4149 0.148 Uiso 1 1 calc R . .
C18 C -0.0055(3) 0.6488(3) -0.3203(2) 0.0975(11) Uani 1 1 d . . .
H18A H -0.0689 0.7154 -0.3301 0.146 Uiso 1 1 calc R . .
H18B H -0.0187 0.5947 -0.3300 0.146 Uiso 1 1 calc R . .
H18C H 0.0447 0.6655 -0.3644 0.146 Uiso 1 1 calc R . .
C38 C -0.2136(3) 1.2056(3) 0.4395(3) 0.1080(12) Uani 1 1 d . . .
H38A H -0.2664 1.2496 0.3900 0.162 Uiso 1 1 calc R . .
H38B H -0.1978 1.2535 0.4566 0.162 Uiso 1 1 calc R . .
H38C H -0.2381 1.1616 0.4939 0.162 Uiso 1 1 calc R . .
C30 C 0.8625(2) 0.7360(3) 0.0826(3) 0.1082(12) Uani 1 1 d U . .
H30A H 0.9079 0.6851 0.1373 0.162 Uiso 1 1 calc R . .
H30B H 0.8696 0.8042 0.0577 0.162 Uiso 1 1 calc R . .
H30C H 0.8805 0.7041 0.0351 0.162 Uiso 1 1 calc R . .
C52 C 0.6534(3) 0.8136(3) 0.8523(3) 0.1092(12) Uani 1 1 d . . .
H52 H 0.6372 0.7565 0.8942 0.131 Uiso 1 1 calc R . .
C53 C 0.7565(4) 0.7939(4) 0.8338(4) 0.1290(15) Uani 1 1 d . . .
H53 H 0.8089 0.7236 0.8643 0.155 Uiso 1 1 calc R . .
C55 C 0.7060(4) 0.9762(4) 0.7259(3) 0.1202(13) Uani 1 1 d . . .
H55 H 0.7231 1.0314 0.6814 0.144 Uiso 1 1 calc R . .
C58 C 0.4416(3) 0.9335(4) 0.9307(2) 0.1393(17) Uani 1 1 d . . .
H58A H 0.4563 0.9874 0.9390 0.209 Uiso 1 1 calc R . .
H58B H 0.4849 0.8606 0.9737 0.209 Uiso 1 1 calc R . .
H58C H 0.3700 0.9492 0.9432 0.209 Uiso 1 1 calc R . .
C54 C 0.7817(3) 0.8752(5) 0.7723(4) 0.1373(17) Uani 1 1 d . . .
H54 H 0.8510 0.8615 0.7620 0.165 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C16 1.364(2) . ?
O4 C19 1.423(3) . ?
O5 C22 1.361(2) . ?
O5 C27 1.419(3) . ?
O1 C2 1.363(2) . ?
O1 C7 1.418(3) . ?
O8 C36 1.364(2) . ?
O8 C39 1.419(3) . ?
O2 C4 1.374(2) . ?
O2 C9 1.436(3) . ?
O3 C14 1.375(2) . ?
O3 C17 1.419(3) . ?
O6 C24 1.375(2) . ?
O6 C29 1.400(3) . ?
O7 C34 1.372(3) . ?
O7 C37 1.411(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.417(3) . ?
C21 C41 1.541(3) . ?
C11 C12 1.379(3) . ?
C11 C16 1.414(3) . ?
C11 C44 1.533(3) . ?
C43 C1 1.536(3) . ?
C43 C48 1.539(3) . ?
C43 C46 1.539(3) . ?
C43 C49 1.540(3) . ?
C46 C41 1.543(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C44 C49 1.536(3) . ?
C44 C45 1.543(3) . ?
C44 C50 1.544(3) . ?
C42 C50 1.540(3) . ?
C42 C31 1.541(3) . ?
C42 C48 1.541(3) . ?
C42 C47 1.546(3) . ?
C41 C47 1.541(3) . ?
C41 C45 1.543(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C1 C6 1.382(3) . ?
C1 C2 1.410(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C22 C23 1.376(3) . ?
C31 C32 1.376(3) . ?
C31 C36 1.417(3) . ?
C2 C3 1.386(3) . ?
C16 C15 1.380(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9300 . ?
C26 C25 1.396(3) . ?
C26 H26 0.9300 . ?
C4 C5 1.372(3) . ?
C4 C3 1.377(3) . ?
C13 C14 1.371(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(3) . ?
C25 C24 1.374(3) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C36 C35 1.381(3) . ?
O9 C57 1.415(3) . ?
O9 H9 0.8200 . ?
C6 C5 1.394(3) . ?
C6 H6 0.9300 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9300 . ?
C24 C23 1.380(3) . ?
C34 C33 1.364(3) . ?
C34 C35 1.381(3) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C33 H33 0.9300 . ?
C23 H23 0.9300 . ?
C35 H35 0.9300 . ?
C19 C20 1.484(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C9 C10 1.500(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C27 C28 1.487(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C7 C8 1.490(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C37 C38 1.507(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 C40 1.501(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C51 C56 1.362(4) . ?
C51 C52 1.372(4) . ?
C51 C57 1.532(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 C18 1.498(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C29 C30 1.508(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C57 C58 1.472(5) . ?
C57 H57 0.9800 . ?
C56 C55 1.409(5) . ?
C56 H56 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C52 C53 1.389(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.349(6) . ?
C53 H53 0.9300 . ?
C55 C54 1.348(6) . ?
C55 H55 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C54 H54 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O4 C19 119.17(16) . . ?
C22 O5 C27 119.76(16) . . ?
C2 O1 C7 120.75(17) . . ?
C36 O8 C39 119.87(17) . . ?
C4 O2 C9 117.83(17) . . ?
C14 O3 C17 119.10(18) . . ?
C24 O6 C29 119.25(19) . . ?
C34 O7 C37 118.2(2) . . ?
C26 C21 C22 115.44(18) . . ?
C26 C21 C41 123.09(17) . . ?
C22 C21 C41 121.46(17) . . ?
C12 C11 C16 115.07(18) . . ?
C12 C11 C44 122.43(17) . . ?
C16 C11 C44 122.48(17) . . ?
C1 C43 C48 111.78(15) . . ?
C1 C43 C46 109.80(15) . . ?
C48 C43 C46 109.48(16) . . ?
C1 C43 C49 110.38(16) . . ?
C48 C43 C49 107.67(15) . . ?
C46 C43 C49 107.63(15) . . ?
C43 C46 C41 110.99(15) . . ?
C43 C46 H46A 109.4 . . ?
C41 C46 H46A 109.4 . . ?
C43 C46 H46B 109.4 . . ?
C41 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C11 C44 C49 111.53(16) . . ?
C11 C44 C45 109.82(15) . . ?
C49 C44 C45 107.10(15) . . ?
C11 C44 C50 111.21(15) . . ?
C49 C44 C50 107.39(15) . . ?
C45 C44 C50 109.67(15) . . ?
C50 C42 C31 109.16(15) . . ?
C50 C42 C48 109.85(16) . . ?
C31 C42 C48 111.21(15) . . ?
C50 C42 C47 107.53(15) . . ?
C31 C42 C47 111.24(16) . . ?
C48 C42 C47 107.77(15) . . ?
C21 C41 C47 112.49(16) . . ?
C21 C41 C46 109.88(15) . . ?
C47 C41 C46 107.56(15) . . ?
C21 C41 C45 109.61(14) . . ?
C47 C41 C45 107.11(15) . . ?
C46 C41 C45 110.14(16) . . ?
C44 C45 C41 111.29(15) . . ?
C44 C45 H45A 109.4 . . ?
C41 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C41 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C6 C1 C2 115.36(18) . . ?
C6 C1 C43 122.05(18) . . ?
C2 C1 C43 122.53(18) . . ?
C44 C49 C43 113.92(16) . . ?
C44 C49 H49A 108.8 . . ?
C43 C49 H49A 108.8 . . ?
C44 C49 H49B 108.8 . . ?
C43 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C43 C48 C42 111.00(15) . . ?
C43 C48 H48A 109.4 . . ?
C42 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
C42 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C42 C50 C44 111.04(15) . . ?
C42 C50 H50A 109.4 . . ?
C44 C50 H50A 109.4 . . ?
C42 C50 H50B 109.4 . . ?
C44 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C41 C47 C42 113.09(16) . . ?
C41 C47 H47A 109.0 . . ?
C42 C47 H47A 109.0 . . ?
C41 C47 H47B 109.0 . . ?
C42 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
O5 C22 C23 121.52(18) . . ?
O5 C22 C21 117.31(17) . . ?
C23 C22 C21 121.17(19) . . ?
C32 C31 C36 115.04(18) . . ?
C32 C31 C42 122.57(18) . . ?
C36 C31 C42 122.36(18) . . ?
O1 C2 C3 122.15(19) . . ?
O1 C2 C1 116.65(17) . . ?
C3 C2 C1 121.2(2) . . ?
O4 C16 C15 121.81(18) . . ?
O4 C16 C11 117.16(17) . . ?
C15 C16 C11 121.02(19) . . ?
C11 C12 C13 124.77(19) . . ?
C11 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C21 C26 C25 123.98(19) . . ?
C21 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C5 C4 O2 124.3(2) . . ?
C5 C4 C3 120.07(19) . . ?
O2 C4 C3 115.64(19) . . ?
C14 C13 C12 117.9(2) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 O3 125.2(2) . . ?
C13 C14 C15 119.92(19) . . ?
O3 C14 C15 114.85(19) . . ?
C24 C25 C26 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
O8 C36 C35 121.7(2) . . ?
O8 C36 C31 117.12(18) . . ?
C35 C36 C31 121.2(2) . . ?
C57 O9 H9 109.5 . . ?
C1 C6 C5 124.3(2) . . ?
C1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C31 C32 C33 124.2(2) . . ?
C31 C32 H32 117.9 . . ?
C33 C32 H32 117.9 . . ?
C25 C24 O6 125.6(2) . . ?
C25 C24 C23 119.8(2) . . ?
O6 C24 C23 114.6(2) . . ?
C33 C34 O7 125.2(2) . . ?
C33 C34 C35 119.2(2) . . ?
O7 C34 C35 115.6(2) . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C14 C15 C16 121.28(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C34 C35 C36 121.3(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
O4 C19 C20 107.26(19) . . ?
O4 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O4 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O2 C9 C10 107.6(2) . . ?
O2 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O2 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O5 C27 C28 107.27(19) . . ?
O5 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O5 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
O1 C7 C8 107.23(19) . . ?
O1 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C37 C38 108.0(2) . . ?
O7 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O7 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O8 C39 C40 106.7(2) . . ?
O8 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O8 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C56 C51 C52 119.1(3) . . ?
C56 C51 C57 121.8(3) . . ?
C52 C51 C57 119.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C17 C18 107.1(2) . . ?
O3 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O3 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O6 C29 C30 107.0(2) . . ?
O6 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O6 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C57 C58 108.4(3) . . ?
O9 C57 C51 111.9(3) . . ?
C58 C57 C51 111.0(3) . . ?
O9 C57 H57 108.5 . . ?
C58 C57 H57 108.5 . . ?
C51 C57 H57 108.5 . . ?
C51 C56 C55 120.0(4) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C51 C52 C53 119.9(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C54 C55 C56 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C54 C53 119.7(5) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?

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
C1 C43 C46 C41 177.16(15) . . . . ?
C48 C43 C46 C41 -59.77(19) . . . . ?
C49 C43 C46 C41 56.98(19) . . . . ?
C12 C11 C44 C49 -2.3(2) . . . . ?
C16 C11 C44 C49 179.21(17) . . . . ?
C12 C11 C44 C45 116.3(2) . . . . ?
C16 C11 C44 C45 -62.2(2) . . . . ?
C12 C11 C44 C50 -122.16(19) . . . . ?
C16 C11 C44 C50 59.4(2) . . . . ?
C26 C21 C41 C47 -2.1(2) . . . . ?
C22 C21 C41 C47 177.34(17) . . . . ?
C26 C21 C41 C46 -121.84(19) . . . . ?
C22 C21 C41 C46 57.5(2) . . . . ?
C26 C21 C41 C45 116.99(19) . . . . ?
C22 C21 C41 C45 -63.6(2) . . . . ?
C43 C46 C41 C21 -179.07(15) . . . . ?
C43 C46 C41 C47 58.18(19) . . . . ?
C43 C46 C41 C45 -58.22(19) . . . . ?
C11 C44 C45 C41 -178.56(15) . . . . ?
C49 C44 C45 C41 -57.29(19) . . . . ?
C50 C44 C45 C41 58.95(19) . . . . ?
C21 C41 C45 C44 179.57(15) . . . . ?
C47 C41 C45 C44 -58.1(2) . . . . ?
C46 C41 C45 C44 58.56(19) . . . . ?
C48 C43 C1 C6 122.3(2) . . . . ?
C46 C43 C1 C6 -116.0(2) . . . . ?
C49 C43 C1 C6 2.5(3) . . . . ?
C48 C43 C1 C2 -60.3(2) . . . . ?
C46 C43 C1 C2 61.4(2) . . . . ?
C49 C43 C1 C2 179.94(17) . . . . ?
C11 C44 C49 C43 179.37(15) . . . . ?
C45 C44 C49 C43 59.2(2) . . . . ?
C50 C44 C49 C43 -58.5(2) . . . . ?
C1 C43 C49 C44 -179.14(15) . . . . ?
C48 C43 C49 C44 58.6(2) . . . . ?
C46 C43 C49 C44 -59.3(2) . . . . ?
C1 C43 C48 C42 -178.58(15) . . . . ?
C46 C43 C48 C42 59.54(19) . . . . ?
C49 C43 C48 C42 -57.2(2) . . . . ?
C50 C42 C48 C43 59.1(2) . . . . ?
C31 C42 C48 C43 -179.94(16) . . . . ?
C47 C42 C48 C43 -57.8(2) . . . . ?
C31 C42 C50 C44 178.58(16) . . . . ?
C48 C42 C50 C44 -59.24(19) . . . . ?
C47 C42 C50 C44 57.8(2) . . . . ?
C11 C44 C50 C42 179.70(15) . . . . ?
C49 C44 C50 C42 57.4(2) . . . . ?
C45 C44 C50 C42 -58.63(19) . . . . ?
C21 C41 C47 C42 -179.82(15) . . . . ?
C46 C41 C47 C42 -58.7(2) . . . . ?
C45 C41 C47 C42 59.7(2) . . . . ?
C50 C42 C47 C41 -59.8(2) . . . . ?
C31 C42 C47 C41 -179.26(15) . . . . ?
C48 C42 C47 C41 58.6(2) . . . . ?
C27 O5 C22 C23 13.7(3) . . . . ?
C27 O5 C22 C21 -166.65(18) . . . . ?
C26 C21 C22 O5 -177.65(17) . . . . ?
C41 C21 C22 O5 2.9(3) . . . . ?
C26 C21 C22 C23 2.0(3) . . . . ?
C41 C21 C22 C23 -177.43(18) . . . . ?
C50 C42 C31 C32 -114.1(2) . . . . ?
C48 C42 C31 C32 124.6(2) . . . . ?
C47 C42 C31 C32 4.5(3) . . . . ?
C50 C42 C31 C36 63.8(2) . . . . ?
C48 C42 C31 C36 -57.5(2) . . . . ?
C47 C42 C31 C36 -177.65(18) . . . . ?
C7 O1 C2 C3 -1.6(3) . . . . ?
C7 O1 C2 C1 177.21(19) . . . . ?
C6 C1 C2 O1 -178.89(17) . . . . ?
C43 C1 C2 O1 3.5(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C43 C1 C2 C3 -177.63(18) . . . . ?
C19 O4 C16 C15 -4.8(3) . . . . ?
C19 O4 C16 C11 174.15(19) . . . . ?
C12 C11 C16 O4 -179.40(17) . . . . ?
C44 C11 C16 O4 -0.8(3) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C44 C11 C16 C15 178.12(18) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C44 C11 C12 C13 -178.13(18) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C41 C21 C26 C25 177.79(18) . . . . ?
C9 O2 C4 C5 8.8(3) . . . . ?
C9 O2 C4 C3 -172.06(19) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 O3 179.1(2) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C17 O3 C14 C13 -3.9(3) . . . . ?
C17 O3 C14 C15 176.2(2) . . . . ?
C21 C26 C25 C24 0.0(3) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
O2 C4 C3 C2 -178.83(18) . . . . ?
O1 C2 C3 C4 178.33(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C39 O8 C36 C35 -12.2(3) . . . . ?
C39 O8 C36 C31 168.6(2) . . . . ?
C32 C31 C36 O8 178.87(19) . . . . ?
C42 C31 C36 O8 0.8(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C42 C31 C36 C35 -178.4(2) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C43 C1 C6 C5 178.24(19) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
C42 C31 C32 C33 178.05(19) . . . . ?
C26 C25 C24 O6 -178.9(2) . . . . ?
C26 C25 C24 C23 1.3(3) . . . . ?
C29 O6 C24 C25 -12.6(4) . . . . ?
C29 O6 C24 C23 167.2(2) . . . . ?
C37 O7 C34 C33 1.7(4) . . . . ?
C37 O7 C34 C35 -178.1(2) . . . . ?
O2 C4 C5 C6 179.31(19) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
O3 C14 C15 C16 -179.10(19) . . . . ?
O4 C16 C15 C14 178.67(19) . . . . ?
C11 C16 C15 C14 -0.2(3) . . . . ?
O7 C34 C33 C32 -180.0(2) . . . . ?
C35 C34 C33 C32 -0.2(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
O5 C22 C23 C24 178.85(19) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C25 C24 C23 C22 -1.0(3) . . . . ?
O6 C24 C23 C22 179.25(19) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
O7 C34 C35 C36 179.7(2) . . . . ?
O8 C36 C35 C34 -178.8(2) . . . . ?
C31 C36 C35 C34 0.4(4) . . . . ?
C16 O4 C19 C20 -177.92(19) . . . . ?
C4 O2 C9 C10 178.6(2) . . . . ?
C22 O5 C27 C28 175.18(18) . . . . ?
C2 O1 C7 C8 -168.2(2) . . . . ?
C34 O7 C37 C38 177.5(2) . . . . ?
C36 O8 C39 C40 -169.6(2) . . . . ?
C14 O3 C17 C18 -178.7(2) . . . . ?
C24 O6 C29 C30 -176.8(2) . . . . ?
C56 C51 C57 O9 8.7(4) . . . . ?
C52 C51 C57 O9 -170.4(3) . . . . ?
C56 C51 C57 C58 -112.5(4) . . . . ?
C52 C51 C57 C58 68.4(4) . . . . ?
C52 C51 C56 C55 -1.9(5) . . . . ?
C57 C51 C56 C55 179.0(3) . . . . ?
C56 C51 C52 C53 2.9(5) . . . . ?
C57 C51 C52 C53 -178.0(3) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C51 C56 C55 C54 -0.9(6) . . . . ?
C56 C55 C54 C53 2.8(7) . . . . ?
C52 C53 C54 C55 -1.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 2126623'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 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         ?
_chemical_formula_sum            'C58 H73 F O9'
_chemical_formula_weight         933.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.545(13)
_cell_length_b                   14.729(13)
_cell_length_c                   15.409(13)
_cell_angle_alpha                66.675(11)
_cell_angle_beta                 81.233(12)
_cell_angle_gamma                62.481(11)
_cell_volume                     2686(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3715
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.20

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   0.98
_exptl_transmission_factor_max   0.99
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27184
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         25.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10084
_reflns_number_gt                5375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1087P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10084
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
C1_1 C 0.91274(17) 0.20352(18) 0.69180(15) 0.0424(6) Uani 1 1 d . . . . .
C2_1 C 0.89358(19) 0.1223(2) 0.68690(17) 0.0502(6) Uani 1 1 d . . . . .
H2_1 H 0.8293 0.1233 0.7054 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.9646(2) 0.0381(2) 0.65584(18) 0.0568(7) Uani 1 1 d . . . . .
H3_1 H 0.9476 -0.0148 0.6541 0.068 Uiso 1 1 calc R U . . .
C4_1 C 1.0599(2) 0.0356(2) 0.62800(18) 0.0575(7) Uani 1 1 d . . . . .
C5_1 C 1.0826(2) 0.1154(2) 0.63053(19) 0.0616(7) Uani 1 1 d . . . . .
H5_1 H 1.1471 0.1135 0.6114 0.074 Uiso 1 1 calc R U . . .
C6_1 C 1.01153(18) 0.1988(2) 0.66110(18) 0.0502(6) Uani 1 1 d . . . . .
C7_1 C 0.83346(16) 0.29192(18) 0.72951(15) 0.0400(5) Uani 1 1 d . . . . .
C8_1 C 0.80626(17) 0.40979(18) 0.65553(15) 0.0428(6) Uani 1 1 d . . . . .
H8A_1 H 0.8689 0.4200 0.6397 0.051 Uiso 1 1 calc R U . . .
H8B_1 H 0.7775 0.4188 0.5982 0.051 Uiso 1 1 calc R U . . .
C9_1 C 0.72686(17) 0.49771(18) 0.69462(15) 0.0402(5) Uani 1 1 d . . . . .
C10_1 C 0.62699(16) 0.48239(18) 0.71919(15) 0.0412(5) Uani 1 1 d . . . . .
H10A_1 H 0.5966 0.4921 0.6625 0.049 Uiso 1 1 calc R U . . .
H10B_1 H 0.5772 0.5381 0.7431 0.049 Uiso 1 1 calc R U . . .
C11_1 C 0.65005(16) 0.36605(18) 0.79467(15) 0.0386(5) Uani 1 1 d . . . . .
C12_1 C 0.73125(17) 0.27973(19) 0.75475(16) 0.0431(6) Uani 1 1 d . . . . .
H12A_1 H 0.7017 0.2874 0.6985 0.052 Uiso 1 1 calc R U . . .
H12B_1 H 0.7469 0.2064 0.8012 0.052 Uiso 1 1 calc R U . . .
C13_1 C 0.87905(16) 0.27698(18) 0.82134(15) 0.0415(6) Uani 1 1 d . . . . .
H13A_1 H 0.8962 0.2030 0.8672 0.050 Uiso 1 1 calc R U . . .
H13B_1 H 0.9424 0.2858 0.8077 0.050 Uiso 1 1 calc R U . . .
C14_1 C 0.80094(16) 0.36206(17) 0.86361(15) 0.0390(5) Uani 1 1 d . . . . .
C15_1 C 0.77418(17) 0.47806(18) 0.78732(15) 0.0414(6) Uani 1 1 d . . . . .
H15A_1 H 0.7255 0.5329 0.8126 0.050 Uiso 1 1 calc R U . . .
H15B_1 H 0.8368 0.4884 0.7732 0.050 Uiso 1 1 calc R U . . .
C16_1 C 0.69949(16) 0.34903(18) 0.88497(15) 0.0402(5) Uani 1 1 d . . . . .
H16A_1 H 0.7142 0.2759 0.9314 0.048 Uiso 1 1 calc R U . . .
H16B_1 H 0.6509 0.4025 0.9116 0.048 Uiso 1 1 calc R U . . .
C17_1 C 1.1198(3) -0.1293(2) 0.5958(2) 0.0791(9) Uani 1 1 d . . . . .
H17A_1 H 1.0618 -0.0998 0.5529 0.095 Uiso 1 1 calc R U . . .
H17B_1 H 1.1036 -0.1687 0.6586 0.095 Uiso 1 1 calc R U . . .
C18_1 C 1.2168(3) -0.2061(3) 0.5640(3) 0.1134(14) Uani 1 1 d . . . . .
H18A_1 H 1.2029 -0.2579 0.5522 0.170 Uiso 1 1 calc R U . . .
H18B_1 H 1.2705 -0.2451 0.6125 0.170 Uiso 1 1 calc R U . . .
H18C_1 H 1.2389 -0.1643 0.5071 0.170 Uiso 1 1 calc R U . . .
C19_1 C 1.1206(2) 0.2919(3) 0.6179(3) 0.0866(10) Uani 1 1 d . . . . .
H19A_1 H 1.1207 0.2958 0.5536 0.104 Uiso 1 1 calc R U . . .
H19B_1 H 1.1845 0.2304 0.6505 0.104 Uiso 1 1 calc R U . . .
C20_1 C 1.1124(3) 0.3972(3) 0.6177(3) 0.1045(13) Uani 1 1 d . . . . .
H20A_1 H 1.1695 0.4101 0.5850 0.157 Uiso 1 1 calc R U . . .
H20B_1 H 1.1141 0.3918 0.6817 0.157 Uiso 1 1 calc R U . . .
H20C_1 H 1.0484 0.4573 0.5863 0.157 Uiso 1 1 calc R U . . .
C21_1 C 0.70072(17) 0.61584(18) 0.62248(16) 0.0419(5) Uani 1 1 d . . . . .
C22_1 C 0.71605(18) 0.69084(19) 0.64326(17) 0.0496(6) Uani 1 1 d . . . . .
H22_1 H 0.7443 0.6677 0.7028 0.060 Uiso 1 1 calc R U . . .
C23_1 C 0.69233(19) 0.7988(2) 0.58163(18) 0.0546(7) Uani 1 1 d . . . . .
H23_1 H 0.7053 0.8453 0.5995 0.066 Uiso 1 1 calc R U . . .
C24_1 C 0.64946(18) 0.8345(2) 0.49419(17) 0.0504(6) Uani 1 1 d . . . . .
C25_1 C 0.63108(18) 0.7635(2) 0.46920(17) 0.0511(6) Uani 1 1 d . . . . .
H25_1 H 0.6011 0.7882 0.4100 0.061 Uiso 1 1 calc R U . . .
C26_1 C 0.65681(18) 0.65584(19) 0.53128(16) 0.0458(6) Uani 1 1 d . . . . .
C27_1 C 0.54882(16) 0.35265(18) 0.81970(15) 0.0396(5) Uani 1 1 d . . . . .
C28_1 C 0.53480(18) 0.26991(19) 0.80976(16) 0.0459(6) Uani 1 1 d . . . . .
H28_1 H 0.5900 0.2193 0.7887 0.055 Uiso 1 1 calc R U . . .
C29_1 C 0.44307(19) 0.2581(2) 0.82939(17) 0.0510(6) Uani 1 1 d . . . . .
H29_1 H 0.4379 0.2009 0.8221 0.061 Uiso 1 1 calc R U . . .
C30_1 C 0.36047(18) 0.3332(2) 0.85973(18) 0.0524(6) Uani 1 1 d . . . . .
C31_1 C 0.37062(18) 0.4164(2) 0.87181(18) 0.0537(7) Uani 1 1 d . . . . .
H31_1 H 0.3149 0.4663 0.8931 0.064 Uiso 1 1 calc R U . . .
C32_1 C 0.46209(17) 0.42667(19) 0.85287(16) 0.0445(6) Uani 1 1 d . . . . .
C33_1 C 0.84709(16) 0.34686(18) 0.95462(15) 0.0391(5) Uani 1 1 d . . . . .
C34_1 C 0.87934(17) 0.24714(19) 1.03488(16) 0.0443(6) Uani 1 1 d . . . . .
C35_1 C 0.91780(19) 0.2370(2) 1.11682(17) 0.0529(6) Uani 1 1 d . . . . .
H35_1 H 0.9388 0.1705 1.1684 0.064 Uiso 1 1 calc R U . . .
C36_1 C 0.92544(19) 0.3245(2) 1.12306(17) 0.0509(6) Uani 1 1 d . . . . .
C37_1 C 0.89536(18) 0.4234(2) 1.04658(18) 0.0520(6) Uani 1 1 d . . . . .
H37_1 H 0.9003 0.4828 1.0497 0.062 Uiso 1 1 calc R U . . .
C38_1 C 0.85730(18) 0.4318(2) 0.96439(16) 0.0459(6) Uani 1 1 d . . . . .
H38_1 H 0.8375 0.4983 0.9130 0.055 Uiso 1 1 calc R U . . .
C39_1 C 0.6253(2) 1.0204(2) 0.4526(2) 0.0656(8) Uani 1 1 d . . . . .
H39A_1 H 0.6952 0.9975 0.4730 0.079 Uiso 1 1 calc R U . . .
H39B_1 H 0.5797 1.0302 0.5045 0.079 Uiso 1 1 calc R U . . .
C40_1 C 0.5898(3) 1.1272(2) 0.3673(2) 0.0901(10) Uani 1 1 d . . . . .
H40A_1 H 0.6391 1.1186 0.3185 0.135 Uiso 1 1 calc R U . . .
H40B_1 H 0.5846 1.1851 0.3848 0.135 Uiso 1 1 calc R U . . .
H40C_1 H 0.5233 1.1456 0.3443 0.135 Uiso 1 1 calc R U . . .
C41_1 C 0.6034(3) 0.6135(2) 0.41664(19) 0.0717(8) Uani 1 1 d . . . . .
H41A_1 H 0.6402 0.6490 0.3685 0.086 Uiso 1 1 calc R U . . .
H41B_1 H 0.5302 0.6646 0.4095 0.086 Uiso 1 1 calc R U . . .
C42_1 C 0.6193(3) 0.5100(3) 0.4068(2) 0.1012(12) Uani 1 1 d . . . . .
H42A_1 H 0.6000 0.5267 0.3435 0.152 Uiso 1 1 calc R U . . .
H42B_1 H 0.5772 0.4796 0.4507 0.152 Uiso 1 1 calc R U . . .
H42C_1 H 0.6910 0.4576 0.4199 0.152 Uiso 1 1 calc R U . . .
C43_1 C 0.2501(2) 0.2444(3) 0.8860(3) 0.0907(11) Uani 1 1 d . . . . .
H43A_1 H 0.2986 0.1772 0.9327 0.109 Uiso 1 1 calc R U . . .
H43B_1 H 0.2619 0.2361 0.8253 0.109 Uiso 1 1 calc R U . . .
C44_1 C 0.1397(3) 0.2665(3) 0.9143(3) 0.1164(15) Uani 1 1 d . . . . .
H44A_1 H 0.0933 0.3188 0.8604 0.175 Uiso 1 1 calc R U . . .
H44B_1 H 0.1225 0.2958 0.9633 0.175 Uiso 1 1 calc R U . . .
H44C_1 H 0.1333 0.1989 0.9370 0.175 Uiso 1 1 calc R U . . .
C45_1 C 0.3846(2) 0.5963(2) 0.8814(2) 0.0633(7) Uani 1 1 d . . . . .
H45A_1 H 0.3528 0.5696 0.9399 0.076 Uiso 1 1 calc R U . . .
H45B_1 H 0.3338 0.6327 0.8298 0.076 Uiso 1 1 calc R U . . .
C46_1 C 0.4196(3) 0.6746(2) 0.8859(2) 0.0765(9) Uani 1 1 d . . . . .
H46A_1 H 0.4550 0.6966 0.8294 0.115 Uiso 1 1 calc R U . . .
H46B_1 H 0.4659 0.6393 0.9399 0.115 Uiso 1 1 calc R U . . .
H46C_1 H 0.3606 0.7384 0.8912 0.115 Uiso 1 1 calc R U . . .
C47_1 C 0.8913(2) 0.0635(2) 1.11048(19) 0.0661(8) Uani 1 1 d . . . . .
H47A_1 H 0.8479 0.0805 1.1616 0.079 Uiso 1 1 calc R U . . .
H47B_1 H 0.9633 0.0286 1.1314 0.079 Uiso 1 1 calc R U . . .
C48_1 C 0.8691(3) -0.0114(2) 1.0835(2) 0.0848(10) Uani 1 1 d . . . . .
H48A_1 H 0.7993 0.0263 1.0579 0.127 Uiso 1 1 calc R U . . .
H48B_1 H 0.8771 -0.0758 1.1384 0.127 Uiso 1 1 calc R U . . .
H48C_1 H 0.9166 -0.0328 1.0368 0.127 Uiso 1 1 calc R U . . .
C49_1 C 0.9636(3) 0.3915(3) 1.2260(2) 0.0837(10) Uani 1 1 d . . . . .
H49A_1 H 0.8940 0.4510 1.2180 0.100 Uiso 1 1 calc R U . . .
H49B_1 H 1.0079 0.4201 1.1821 0.100 Uiso 1 1 calc R U . . .
C50_1 C 1.0044(3) 0.3450(3) 1.3265(3) 0.1094(13) Uani 1 1 d . . . . .
H50A_1 H 1.0682 0.2790 1.3362 0.164 Uiso 1 1 calc R U . . .
H50B_1 H 0.9543 0.3281 1.3695 0.164 Uiso 1 1 calc R U . . .
H50C_1 H 1.0165 0.3983 1.3376 0.164 Uiso 1 1 calc R U . . .
O1_1 O 1.13687(15) -0.04252(16) 0.59672(15) 0.0806(6) Uani 1 1 d . . . . .
O2_1 O 1.03392(13) 0.27751(15) 0.66502(13) 0.0635(5) Uani 1 1 d . . . . .
O3_1 O 0.62278(14) 0.93907(14) 0.42552(12) 0.0647(5) Uani 1 1 d . . . . .
O4_1 O 0.64224(14) 0.58301(14) 0.50790(11) 0.0591(5) Uani 1 1 d . . . . .
O5_1 O 0.26399(14) 0.33459(16) 0.88028(15) 0.0757(6) Uani 1 1 d . . . . .
O6_1 O 0.47340(12) 0.50692(13) 0.86683(12) 0.0550(5) Uani 1 1 d . . . . .
O7_1 O 0.86962(13) 0.16195(13) 1.02872(11) 0.0560(5) Uani 1 1 d . . . . .
O8_1 O 0.96321(15) 0.30397(15) 1.20900(13) 0.0701(6) Uani 1 1 d . . . . .
C1_2 C 0.43206(17) 1.0856(2) 0.18723(19) 0.0887(10) Uani 1 1 d G . . . .
C2_2 C 0.4066(2) 1.00361(19) 0.25170(19) 0.1004(11) Uani 1 1 d G . . . .
H2_2 H 0.4588 0.9336 0.2828 0.120 Uiso 1 1 calc R U . . .
C3_2 C 0.3033(3) 1.0262(3) 0.2697(2) 0.1239(14) Uani 1 1 d G . . . .
H3A_2 H 0.2863 0.9714 0.3128 0.149 Uiso 0.263(7) 1 calc R U P A 2
C4_2 C 0.22529(17) 1.1308(4) 0.2232(3) 0.146(2) Uani 1 1 d G . . . .
H4_2 H 0.1561 1.1460 0.2352 0.175 Uiso 1 1 calc R U . . .
C5_2 C 0.2507(2) 1.2128(3) 0.1587(3) 0.1411(19) Uani 1 1 d G . . . .
H5A_2 H 0.1985 1.2828 0.1276 0.169 Uiso 0.737(7) 1 calc R U P A 1
C6_2 C 0.3541(3) 1.1902(2) 0.14075(19) 0.1171(14) Uani 1 1 d G . . . .
H6_2 H 0.3711 1.2451 0.0976 0.141 Uiso 1 1 calc R U . . .
C7_2 C 0.5447(3) 1.0608(3) 0.1650(3) 0.1000(11) Uani 1 1 d . . . . .
H7_2 H 0.5585 1.1174 0.1706 0.120 Uiso 1 1 calc R U . . .
C8_2 C 0.5652(3) 1.0630(4) 0.0666(3) 0.149(2) Uani 1 1 d . . . . .
H8A_2 H 0.5259 1.1364 0.0226 0.223 Uiso 1 1 calc R U . . .
H8B_2 H 0.5451 1.0132 0.0583 0.223 Uiso 1 1 calc R U . . .
H8C_2 H 0.6378 1.0407 0.0555 0.223 Uiso 1 1 calc R U . . .
O1_2 O 0.6142(2) 0.9562(2) 0.22745(17) 0.1066(8) Uani 1 1 d . . . . .
H1_2 H 0.6194 0.9602 0.2780 0.160 Uiso 1 1 calc R U . . .
F1_2 F 0.2815(4) 0.9509(5) 0.3351(3) 0.210(3) Uani 0.737(7) 1 d . . P A 1
F1A_2 F 0.1764(8) 1.3126(8) 0.1261(10) 0.183(7) Uani 0.263(7) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.379(3) . ?
C1_1 C6_1 1.421(3) . ?
C1_1 C7_1 1.539(3) . ?
C2_1 C3_1 1.403(3) . ?
C3_1 C4_1 1.375(4) . ?
C4_1 C5_1 1.375(4) . ?
C4_1 O1_1 1.376(3) . ?
C5_1 C6_1 1.392(3) . ?
C6_1 O2_1 1.365(3) . ?
C7_1 C13_1 1.548(3) . ?
C7_1 C8_1 1.551(3) . ?
C7_1 C12_1 1.552(3) . ?
C8_1 C9_1 1.548(3) . ?
C9_1 C10_1 1.540(3) . ?
C9_1 C15_1 1.545(3) . ?
C9_1 C21_1 1.547(3) . ?
C10_1 C11_1 1.553(3) . ?
C11_1 C16_1 1.542(3) . ?
C11_1 C27_1 1.546(3) . ?
C11_1 C12_1 1.549(3) . ?
C13_1 C14_1 1.546(3) . ?
C14_1 C33_1 1.539(3) . ?
C14_1 C16_1 1.545(3) . ?
C14_1 C15_1 1.545(3) . ?
C17_1 O1_1 1.415(3) . ?
C17_1 C18_1 1.505(4) . ?
C19_1 O2_1 1.417(3) . ?
C19_1 C20_1 1.499(4) . ?
C21_1 C22_1 1.379(3) . ?
C21_1 C26_1 1.414(3) . ?
C22_1 C23_1 1.395(3) . ?
C23_1 C24_1 1.368(4) . ?
C24_1 C25_1 1.387(4) . ?
C24_1 O3_1 1.388(3) . ?
C25_1 C26_1 1.388(3) . ?
C26_1 O4_1 1.366(3) . ?
C27_1 C28_1 1.392(3) . ?
C27_1 C32_1 1.419(3) . ?
C28_1 C29_1 1.397(3) . ?
C29_1 C30_1 1.377(3) . ?
C30_1 O5_1 1.383(3) . ?
C30_1 C31_1 1.383(4) . ?
C31_1 C32_1 1.382(3) . ?
C32_1 O6_1 1.365(3) . ?
C33_1 C38_1 1.392(3) . ?
C33_1 C34_1 1.417(3) . ?
C34_1 O7_1 1.366(3) . ?
C34_1 C35_1 1.385(3) . ?
C35_1 C36_1 1.384(3) . ?
C36_1 O8_1 1.378(3) . ?
C36_1 C37_1 1.383(3) . ?
C37_1 C38_1 1.397(3) . ?
C39_1 O3_1 1.433(3) . ?
C39_1 C40_1 1.512(4) . ?
C41_1 O4_1 1.416(3) . ?
C41_1 C42_1 1.499(4) . ?
C43_1 O5_1 1.401(3) . ?
C43_1 C44_1 1.513(4) . ?
C45_1 O6_1 1.424(3) . ?
C45_1 C46_1 1.488(4) . ?
C47_1 O7_1 1.429(3) . ?
C47_1 C48_1 1.493(4) . ?
C49_1 O8_1 1.416(3) . ?
C49_1 C50_1 1.511(4) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 C7_2 1.520(4) . ?
C2_2 C3_2 1.3900 . ?
C3_2 F1_2 1.300(4) . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 F1A_2 1.301(9) . ?
C5_2 C6_2 1.3900 . ?
C7_2 O1_2 1.416(4) . ?
C7_2 C8_2 1.491(5) . ?

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
C2_1 C1_1 C6_1 115.3(2) . . ?
C2_1 C1_1 C7_1 122.4(2) . . ?
C6_1 C1_1 C7_1 122.3(2) . . ?
C1_1 C2_1 C3_1 124.4(2) . . ?
C4_1 C3_1 C2_1 118.5(3) . . ?
C5_1 C4_1 C3_1 119.5(2) . . ?
C5_1 C4_1 O1_1 116.0(2) . . ?
C3_1 C4_1 O1_1 124.5(3) . . ?
C4_1 C5_1 C6_1 121.6(3) . . ?
O2_1 C6_1 C5_1 122.0(2) . . ?
O2_1 C6_1 C1_1 117.3(2) . . ?
C5_1 C6_1 C1_1 120.7(2) . . ?
C1_1 C7_1 C13_1 109.01(18) . . ?
C1_1 C7_1 C8_1 111.33(18) . . ?
C13_1 C7_1 C8_1 109.82(19) . . ?
C1_1 C7_1 C12_1 111.28(19) . . ?
C13_1 C7_1 C12_1 107.33(18) . . ?
C8_1 C7_1 C12_1 107.99(18) . . ?
C9_1 C8_1 C7_1 110.71(18) . . ?
C10_1 C9_1 C15_1 107.59(18) . . ?
C10_1 C9_1 C21_1 109.75(18) . . ?
C15_1 C9_1 C21_1 110.49(19) . . ?
C10_1 C9_1 C8_1 109.74(19) . . ?
C15_1 C9_1 C8_1 107.82(18) . . ?
C21_1 C9_1 C8_1 111.36(18) . . ?
C9_1 C10_1 C11_1 110.97(17) . . ?
C16_1 C11_1 C27_1 109.21(17) . . ?
C16_1 C11_1 C12_1 107.12(18) . . ?
C27_1 C11_1 C12_1 112.24(19) . . ?
C16_1 C11_1 C10_1 110.03(18) . . ?
C27_1 C11_1 C10_1 110.33(17) . . ?
C12_1 C11_1 C10_1 107.84(18) . . ?
C11_1 C12_1 C7_1 112.87(19) . . ?
C14_1 C13_1 C7_1 111.02(18) . . ?
C33_1 C14_1 C16_1 109.93(18) . . ?
C33_1 C14_1 C15_1 111.54(19) . . ?
C16_1 C14_1 C15_1 107.41(17) . . ?
C33_1 C14_1 C13_1 110.64(18) . . ?
C16_1 C14_1 C13_1 109.75(19) . . ?
C15_1 C14_1 C13_1 107.48(18) . . ?
C9_1 C15_1 C14_1 113.54(19) . . ?
C11_1 C16_1 C14_1 111.24(17) . . ?
O1_1 C17_1 C18_1 108.3(3) . . ?
O2_1 C19_1 C20_1 107.5(2) . . ?
C22_1 C21_1 C26_1 115.0(2) . . ?
C22_1 C21_1 C9_1 122.4(2) . . ?
C26_1 C21_1 C9_1 122.5(2) . . ?
C21_1 C22_1 C23_1 124.9(2) . . ?
C24_1 C23_1 C22_1 118.3(2) . . ?
C23_1 C24_1 C25_1 119.7(2) . . ?
C23_1 C24_1 O3_1 124.6(2) . . ?
C25_1 C24_1 O3_1 115.7(2) . . ?
C24_1 C25_1 C26_1 120.9(2) . . ?
O4_1 C26_1 C25_1 122.3(2) . . ?
O4_1 C26_1 C21_1 116.5(2) . . ?
C25_1 C26_1 C21_1 121.2(2) . . ?
C28_1 C27_1 C32_1 115.2(2) . . ?
C28_1 C27_1 C11_1 123.2(2) . . ?
C32_1 C27_1 C11_1 121.6(2) . . ?
C27_1 C28_1 C29_1 124.1(2) . . ?
C30_1 C29_1 C28_1 118.5(2) . . ?
C29_1 C30_1 O5_1 125.8(2) . . ?
C29_1 C30_1 C31_1 119.7(2) . . ?
O5_1 C30_1 C31_1 114.5(2) . . ?
C32_1 C31_1 C30_1 121.3(2) . . ?
O6_1 C32_1 C31_1 121.5(2) . . ?
O6_1 C32_1 C27_1 117.3(2) . . ?
C31_1 C32_1 C27_1 121.2(2) . . ?
C38_1 C33_1 C34_1 115.4(2) . . ?
C38_1 C33_1 C14_1 121.9(2) . . ?
C34_1 C33_1 C14_1 122.6(2) . . ?
O7_1 C34_1 C35_1 121.3(2) . . ?
O7_1 C34_1 C33_1 117.4(2) . . ?
C35_1 C34_1 C33_1 121.3(2) . . ?
C36_1 C35_1 C34_1 120.9(2) . . ?
O8_1 C36_1 C37_1 125.0(2) . . ?
O8_1 C36_1 C35_1 115.0(2) . . ?
C37_1 C36_1 C35_1 120.0(2) . . ?
C36_1 C37_1 C38_1 118.2(2) . . ?
C33_1 C38_1 C37_1 124.1(2) . . ?
O3_1 C39_1 C40_1 107.5(2) . . ?
O4_1 C41_1 C42_1 107.2(2) . . ?
O5_1 C43_1 C44_1 107.4(3) . . ?
O6_1 C45_1 C46_1 107.5(2) . . ?
O7_1 C47_1 C48_1 107.4(2) . . ?
O8_1 C49_1 C50_1 106.9(3) . . ?
C4_1 O1_1 C17_1 118.7(2) . . ?
C6_1 O2_1 C19_1 120.0(2) . . ?
C24_1 O3_1 C39_1 117.7(2) . . ?
C26_1 O4_1 C41_1 120.78(19) . . ?
C30_1 O5_1 C43_1 119.3(2) . . ?
C32_1 O6_1 C45_1 119.8(2) . . ?
C34_1 O7_1 C47_1 119.6(2) . . ?
C36_1 O8_1 C49_1 119.3(2) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C7_2 120.4(3) . . ?
C6_2 C1_2 C7_2 119.6(3) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
F1_2 C3_2 C4_2 120.8(4) . . ?
F1_2 C3_2 C2_2 119.0(4) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
F1A_2 C5_2 C6_2 121.8(6) . . ?
F1A_2 C5_2 C4_2 117.6(6) . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
O1_2 C7_2 C8_2 108.2(3) . . ?
O1_2 C7_2 C1_2 112.1(3) . . ?
C8_2 C7_2 C1_2 110.4(3) . . ?

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
C6_1 C1_1 C2_1 C3_1 1.0(4) . . . . ?
C7_1 C1_1 C2_1 C3_1 -177.9(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.1(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.6(4) . . . . ?
C2_1 C3_1 C4_1 O1_1 179.5(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.3(4) . . . . ?
O1_1 C4_1 C5_1 C6_1 -179.8(2) . . . . ?
C4_1 C5_1 C6_1 O2_1 179.1(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.6(4) . . . . ?
C2_1 C1_1 C6_1 O2_1 -179.8(2) . . . . ?
C7_1 C1_1 C6_1 O2_1 -0.8(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.2(3) . . . . ?
C7_1 C1_1 C6_1 C5_1 177.7(2) . . . . ?
C2_1 C1_1 C7_1 C13_1 115.2(2) . . . . ?
C6_1 C1_1 C7_1 C13_1 -63.7(3) . . . . ?
C2_1 C1_1 C7_1 C8_1 -123.5(2) . . . . ?
C6_1 C1_1 C7_1 C8_1 57.6(3) . . . . ?
C2_1 C1_1 C7_1 C12_1 -3.0(3) . . . . ?
C6_1 C1_1 C7_1 C12_1 178.1(2) . . . . ?
C1_1 C7_1 C8_1 C9_1 -179.76(18) . . . . ?
C13_1 C7_1 C8_1 C9_1 -58.9(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 57.8(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -59.5(2) . . . . ?
C7_1 C8_1 C9_1 C15_1 57.4(2) . . . . ?
C7_1 C8_1 C9_1 C21_1 178.74(18) . . . . ?
C15_1 C9_1 C10_1 C11_1 -57.4(2) . . . . ?
C21_1 C9_1 C10_1 C11_1 -177.67(17) . . . . ?
C8_1 C9_1 C10_1 C11_1 59.7(2) . . . . ?
C9_1 C10_1 C11_1 C16_1 58.5(2) . . . . ?
C9_1 C10_1 C11_1 C27_1 179.11(17) . . . . ?
C9_1 C10_1 C11_1 C12_1 -58.0(2) . . . . ?
C16_1 C11_1 C12_1 C7_1 -60.0(2) . . . . ?
C27_1 C11_1 C12_1 C7_1 -179.86(17) . . . . ?
C10_1 C11_1 C12_1 C7_1 58.4(2) . . . . ?
C1_1 C7_1 C12_1 C11_1 178.99(17) . . . . ?
C13_1 C7_1 C12_1 C11_1 59.8(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 -58.5(2) . . . . ?
C1_1 C7_1 C13_1 C14_1 -178.45(18) . . . . ?
C8_1 C7_1 C13_1 C14_1 59.3(2) . . . . ?
C12_1 C7_1 C13_1 C14_1 -57.8(2) . . . . ?
C7_1 C13_1 C14_1 C33_1 -179.78(18) . . . . ?
C7_1 C13_1 C14_1 C16_1 58.7(2) . . . . ?
C7_1 C13_1 C14_1 C15_1 -57.8(2) . . . . ?
C10_1 C9_1 C15_1 C14_1 59.4(2) . . . . ?
C21_1 C9_1 C15_1 C14_1 179.16(17) . . . . ?
C8_1 C9_1 C15_1 C14_1 -58.9(2) . . . . ?
C33_1 C14_1 C15_1 C9_1 -179.63(17) . . . . ?
C16_1 C14_1 C15_1 C9_1 -59.1(2) . . . . ?
C13_1 C14_1 C15_1 C9_1 58.9(2) . . . . ?
C27_1 C11_1 C16_1 C14_1 -179.77(17) . . . . ?
C12_1 C11_1 C16_1 C14_1 58.4(2) . . . . ?
C10_1 C11_1 C16_1 C14_1 -58.5(2) . . . . ?
C33_1 C14_1 C16_1 C11_1 178.90(18) . . . . ?
C15_1 C14_1 C16_1 C11_1 57.4(2) . . . . ?
C13_1 C14_1 C16_1 C11_1 -59.2(2) . . . . ?
C10_1 C9_1 C21_1 C22_1 116.5(2) . . . . ?
C15_1 C9_1 C21_1 C22_1 -2.0(3) . . . . ?
C8_1 C9_1 C21_1 C22_1 -121.8(2) . . . . ?
C10_1 C9_1 C21_1 C26_1 -61.8(3) . . . . ?
C15_1 C9_1 C21_1 C26_1 179.7(2) . . . . ?
C8_1 C9_1 C21_1 C26_1 59.9(3) . . . . ?
C26_1 C21_1 C22_1 C23_1 -0.5(4) . . . . ?
C9_1 C21_1 C22_1 C23_1 -178.9(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.8(4) . . . . ?
C22_1 C23_1 C24_1 C25_1 -0.1(4) . . . . ?
C22_1 C23_1 C24_1 O3_1 -179.4(2) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.8(4) . . . . ?
O3_1 C24_1 C25_1 C26_1 178.5(2) . . . . ?
C24_1 C25_1 C26_1 O4_1 -178.2(2) . . . . ?
C24_1 C25_1 C26_1 C21_1 1.2(4) . . . . ?
C22_1 C21_1 C26_1 O4_1 178.9(2) . . . . ?
C9_1 C21_1 C26_1 O4_1 -2.7(3) . . . . ?
C22_1 C21_1 C26_1 C25_1 -0.5(3) . . . . ?
C9_1 C21_1 C26_1 C25_1 177.9(2) . . . . ?
C16_1 C11_1 C27_1 C28_1 -116.8(2) . . . . ?
C12_1 C11_1 C27_1 C28_1 1.8(3) . . . . ?
C10_1 C11_1 C27_1 C28_1 122.1(2) . . . . ?
C16_1 C11_1 C27_1 C32_1 64.6(3) . . . . ?
C12_1 C11_1 C27_1 C32_1 -176.8(2) . . . . ?
C10_1 C11_1 C27_1 C32_1 -56.5(3) . . . . ?
C32_1 C27_1 C28_1 C29_1 0.6(3) . . . . ?
C11_1 C27_1 C28_1 C29_1 -178.1(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 0.6(4) . . . . ?
C28_1 C29_1 C30_1 O5_1 178.6(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 -1.3(4) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.8(4) . . . . ?
O5_1 C30_1 C31_1 C32_1 -179.1(2) . . . . ?
C30_1 C31_1 C32_1 O6_1 -178.4(2) . . . . ?
C30_1 C31_1 C32_1 C27_1 0.4(4) . . . . ?
C28_1 C27_1 C32_1 O6_1 177.80(19) . . . . ?
C11_1 C27_1 C32_1 O6_1 -3.5(3) . . . . ?
C28_1 C27_1 C32_1 C31_1 -1.1(3) . . . . ?
C11_1 C27_1 C32_1 C31_1 177.6(2) . . . . ?
C16_1 C14_1 C33_1 C38_1 -116.4(2) . . . . ?
C15_1 C14_1 C33_1 C38_1 2.6(3) . . . . ?
C13_1 C14_1 C33_1 C38_1 122.2(2) . . . . ?
C16_1 C14_1 C33_1 C34_1 61.8(3) . . . . ?
C15_1 C14_1 C33_1 C34_1 -179.16(19) . . . . ?
C13_1 C14_1 C33_1 C34_1 -59.6(3) . . . . ?
C38_1 C33_1 C34_1 O7_1 179.3(2) . . . . ?
C14_1 C33_1 C34_1 O7_1 1.0(3) . . . . ?
C38_1 C33_1 C34_1 C35_1 0.2(3) . . . . ?
C14_1 C33_1 C34_1 C35_1 -178.1(2) . . . . ?
O7_1 C34_1 C35_1 C36_1 -178.7(2) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.3(4) . . . . ?
C34_1 C35_1 C36_1 O8_1 178.9(2) . . . . ?
C34_1 C35_1 C36_1 C37_1 -0.6(4) . . . . ?
O8_1 C36_1 C37_1 C38_1 -179.2(2) . . . . ?
C35_1 C36_1 C37_1 C38_1 0.2(4) . . . . ?
C34_1 C33_1 C38_1 C37_1 -0.6(3) . . . . ?
C14_1 C33_1 C38_1 C37_1 177.7(2) . . . . ?
C36_1 C37_1 C38_1 C33_1 0.4(4) . . . . ?
C5_1 C4_1 O1_1 C17_1 177.6(3) . . . . ?
C3_1 C4_1 O1_1 C17_1 -2.5(4) . . . . ?
C18_1 C17_1 O1_1 C4_1 -177.0(3) . . . . ?
C5_1 C6_1 O2_1 C19_1 14.6(4) . . . . ?
C1_1 C6_1 O2_1 C19_1 -166.9(2) . . . . ?
C20_1 C19_1 O2_1 C6_1 168.4(3) . . . . ?
C23_1 C24_1 O3_1 C39_1 -10.0(3) . . . . ?
C25_1 C24_1 O3_1 C39_1 170.7(2) . . . . ?
C40_1 C39_1 O3_1 C24_1 -178.0(2) . . . . ?
C25_1 C26_1 O4_1 C41_1 2.5(4) . . . . ?
C21_1 C26_1 O4_1 C41_1 -177.0(2) . . . . ?
C42_1 C41_1 O4_1 C26_1 167.4(3) . . . . ?
C29_1 C30_1 O5_1 C43_1 10.7(4) . . . . ?
C31_1 C30_1 O5_1 C43_1 -169.4(3) . . . . ?
C44_1 C43_1 O5_1 C30_1 177.0(3) . . . . ?
C31_1 C32_1 O6_1 C45_1 -13.8(3) . . . . ?
C27_1 C32_1 O6_1 C45_1 167.4(2) . . . . ?
C46_1 C45_1 O6_1 C32_1 -175.1(2) . . . . ?
C35_1 C34_1 O7_1 C47_1 5.2(3) . . . . ?
C33_1 C34_1 O7_1 C47_1 -173.8(2) . . . . ?
C48_1 C47_1 O7_1 C34_1 177.3(2) . . . . ?
C37_1 C36_1 O8_1 C49_1 6.1(4) . . . . ?
C35_1 C36_1 O8_1 C49_1 -173.3(3) . . . . ?
C50_1 C49_1 O8_1 C36_1 177.5(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C7_2 C1_2 C2_2 C3_2 -178.2(3) . . . . ?
C1_2 C2_2 C3_2 F1_2 -175.1(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
F1_2 C3_2 C4_2 C5_2 175.0(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 F1A_2 -171.5(8) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
F1A_2 C5_2 C6_2 C1_2 171.1(8) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C7_2 C1_2 C6_2 C5_2 178.3(3) . . . . ?
C2_2 C1_2 C7_2 O1_2 -9.9(4) . . . . ?
C6_2 C1_2 C7_2 O1_2 171.8(2) . . . . ?
C2_2 C1_2 C7_2 C8_2 110.7(3) . . . . ?
C6_2 C1_2 C7_2 C8_2 -67.5(4) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_2104062_0m
_database_code_depnum_ccdc_archive 'CCDC 2126627'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H76 O9'
_chemical_formula_weight         929.20

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.634(10)
_cell_length_b                   14.681(10)
_cell_length_c                   15.413(11)
_cell_angle_alpha                66.757(9)
_cell_angle_beta                 81.050(10)
_cell_angle_gamma                62.720(10)
_cell_volume                     2703(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6102
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30680
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.56
_reflns_number_total             12044
_reflns_number_gt                6195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12044
_refine_ls_number_parameters     623
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.52411(11) 0.49250(12) 0.13324(11) 0.0564(4) Uani 1 1 d . . .
O1 O 0.35597(13) 0.41710(13) 0.49268(10) 0.0609(4) Uani 1 1 d . . .
O4 O 0.13063(13) 0.83440(12) -0.02568(11) 0.0640(5) Uani 1 1 d . . .
O2 O 0.37929(14) 0.06028(13) 0.57556(12) 0.0681(5) Uani 1 1 d . . .
O5 O -0.03139(12) 0.71839(15) 0.34045(14) 0.0760(5) Uani 1 1 d . . .
O3 O 0.04358(16) 0.68850(15) -0.20534(13) 0.0812(6) Uani 1 1 d . . .
O8 O 0.73129(13) 0.66347(15) 0.12378(15) 0.0820(6) Uani 1 1 d . . .
C41 C 0.44881(15) 0.64515(16) 0.18307(13) 0.0416(5) Uani 1 1 d . . .
O6 O -0.13399(15) 1.03920(17) 0.40644(17) 0.0955(7) Uani 1 1 d . . .
C3 C 0.34898(14) 0.63175(16) 0.20726(13) 0.0398(4) Uani 1 1 d . . .
C21 C 0.15522(15) 0.64813(16) 0.04860(14) 0.0433(5) Uani 1 1 d . . .
C11 C 0.29858(15) 0.38313(16) 0.37904(14) 0.0436(5) Uani 1 1 d . . .
C5 C 0.16662(15) 0.70551(16) 0.27261(14) 0.0434(5) Uani 1 1 d . . .
C1 C 0.27269(15) 0.49987(16) 0.30740(13) 0.0408(5) Uani 1 1 d . . .
C7 C 0.19971(14) 0.63426(16) 0.13925(13) 0.0408(5) Uani 1 1 d . . .
C8 C 0.22624(15) 0.51937(16) 0.21509(14) 0.0427(5) Uani 1 1 d . . .
H8A H 0.2747 0.4646 0.1897 0.051 Uiso 1 1 calc R . .
H8B H 0.1642 0.5084 0.2294 0.051 Uiso 1 1 calc R . .
C2 C 0.37118(14) 0.51650(16) 0.28238(13) 0.0414(5) Uani 1 1 d . . .
H2A H 0.4209 0.4607 0.2587 0.050 Uiso 1 1 calc R . .
H2B H 0.4009 0.5076 0.3389 0.050 Uiso 1 1 calc R . .
C42 C 0.53515(16) 0.57217(18) 0.14850(15) 0.0477(5) Uani 1 1 d . . .
C16 C 0.34239(17) 0.34379(18) 0.46970(15) 0.0483(5) Uani 1 1 d . . .
C22 C 0.12281(17) 0.74760(18) -0.03132(15) 0.0501(5) Uani 1 1 d . . .
C9 C 0.19354(16) 0.58838(16) 0.34600(14) 0.0449(5) Uani 1 1 d . . .
H9A H 0.1315 0.5777 0.3620 0.054 Uiso 1 1 calc R . .
H9B H 0.2217 0.5800 0.4031 0.054 Uiso 1 1 calc R . .
C4 C 0.26779(15) 0.71785(17) 0.24733(14) 0.0436(5) Uani 1 1 d . . .
H4A H 0.2967 0.7106 0.3035 0.052 Uiso 1 1 calc R . .
H4B H 0.2525 0.7912 0.2010 0.052 Uiso 1 1 calc R . .
C6 C 0.12208(15) 0.71953(16) 0.18131(14) 0.0443(5) Uani 1 1 d . . .
H6A H 0.1054 0.7933 0.1354 0.053 Uiso 1 1 calc R . .
H6B H 0.0591 0.7104 0.1951 0.053 Uiso 1 1 calc R . .
C10 C 0.29995(14) 0.64837(17) 0.11718(13) 0.0417(5) Uani 1 1 d . . .
H10A H 0.2852 0.7216 0.0709 0.050 Uiso 1 1 calc R . .
H10B H 0.3482 0.5952 0.0902 0.050 Uiso 1 1 calc R . .
C31 C 0.08797(16) 0.79353(17) 0.31063(15) 0.0477(5) Uani 1 1 d . . .
C26 C 0.14591(16) 0.56381(18) 0.03854(15) 0.0501(5) Uani 1 1 d . . .
H26 H 0.1650 0.4975 0.0900 0.060 Uiso 1 1 calc R . .
C15 C 0.36837(17) 0.23640(18) 0.53207(15) 0.0545(6) Uani 1 1 d . . .
H15 H 0.3973 0.2127 0.5912 0.065 Uiso 1 1 calc R . .
C14 C 0.35176(17) 0.16435(18) 0.50750(16) 0.0533(6) Uani 1 1 d . . .
C46 C 0.46270(16) 0.72621(17) 0.19496(14) 0.0471(5) Uani 1 1 d . . .
H46 H 0.4082 0.7760 0.2171 0.056 Uiso 1 1 calc R . .
C12 C 0.28356(17) 0.30740(18) 0.35862(16) 0.0520(5) Uani 1 1 d . . .
H12 H 0.2547 0.3302 0.2997 0.062 Uiso 1 1 calc R . .
C45 C 0.55383(18) 0.73804(18) 0.17570(16) 0.0533(6) Uani 1 1 d . . .
H45 H 0.5590 0.7949 0.1840 0.064 Uiso 1 1 calc R . .
C25 C 0.10987(18) 0.5706(2) -0.04349(17) 0.0572(6) Uani 1 1 d . . .
H25 H 0.1063 0.5103 -0.0466 0.069 Uiso 1 1 calc R . .
C32 C 0.10505(18) 0.87714(19) 0.31256(16) 0.0555(6) Uani 1 1 d . . .
H32 H 0.1677 0.8784 0.2915 0.067 Uiso 1 1 calc R . .
C44 C 0.63621(17) 0.66401(19) 0.14410(17) 0.0562(6) Uani 1 1 d . . .
C13 C 0.30874(18) 0.19862(18) 0.42043(16) 0.0572(6) Uani 1 1 d . . .
H13 H 0.2967 0.1510 0.4031 0.069 Uiso 1 1 calc R . .
C24 C 0.07984(18) 0.6682(2) -0.11925(17) 0.0589(6) Uani 1 1 d . . .
C36 C -0.00971(17) 0.7974(2) 0.34302(18) 0.0591(6) Uani 1 1 d . . .
C23 C 0.08556(19) 0.7565(2) -0.11322(16) 0.0591(6) Uani 1 1 d . . .
H23 H 0.0642 0.8230 -0.1646 0.071 Uiso 1 1 calc R . .
C33 C 0.03461(19) 0.9606(2) 0.34404(18) 0.0630(6) Uani 1 1 d . . .
H33 H 0.0509 1.0148 0.3441 0.076 Uiso 1 1 calc R . .
C43 C 0.62604(17) 0.58194(19) 0.13002(17) 0.0568(6) Uani 1 1 d . . .
H43 H 0.6811 0.5327 0.1078 0.068 Uiso 1 1 calc R . .
C34 C -0.0578(2) 0.9615(2) 0.3745(2) 0.0686(7) Uani 1 1 d . . .
C47 C 0.6119(2) 0.4045(2) 0.1174(2) 0.0682(7) Uani 1 1 d . . .
H47A H 0.6624 0.3677 0.1687 0.082 Uiso 1 1 calc R . .
H47B H 0.6432 0.4320 0.0588 0.082 Uiso 1 1 calc R . .
C19 C 0.3758(2) -0.0215(2) 0.5497(2) 0.0694(7) Uani 1 1 d . . .
H19A H 0.4200 -0.0310 0.4970 0.083 Uiso 1 1 calc R . .
H19B H 0.3061 0.0006 0.5311 0.083 Uiso 1 1 calc R . .
C17 C 0.3954(2) 0.3876(2) 0.58284(17) 0.0725(7) Uani 1 1 d . . .
H17A H 0.4678 0.3364 0.5893 0.087 Uiso 1 1 calc R . .
H17B H 0.3588 0.3526 0.6319 0.087 Uiso 1 1 calc R . .
O9 O 0.4089(2) 1.0375(2) 0.77031(19) 0.1292(9) Uani 1 1 d . . .
H9 H 0.4032 1.0315 0.7209 0.194 Uiso 1 1 calc R . .
C35 C -0.0786(2) 0.8792(2) 0.3750(2) 0.0760(8) Uani 1 1 d . . .
H35 H -0.1411 0.8786 0.3976 0.091 Uiso 1 1 calc R . .
C29 C 0.1041(3) 0.9340(2) -0.1056(2) 0.0808(9) Uani 1 1 d . . .
H29A H 0.0331 0.9635 -0.1255 0.097 Uiso 1 1 calc R . .
H29B H 0.1477 0.9203 -0.1576 0.097 Uiso 1 1 calc R . .
C37 C -0.1176(2) 0.7050(3) 0.3870(3) 0.0941(10) Uani 1 1 d . . .
H37A H -0.1805 0.7669 0.3546 0.113 Uiso 1 1 calc R . .
H37B H -0.1177 0.7009 0.4514 0.113 Uiso 1 1 calc R . .
C48 C 0.5765(3) 0.3267(2) 0.1122(2) 0.0839(9) Uani 1 1 d . . .
H48A H 0.5417 0.3039 0.1688 0.126 Uiso 1 1 calc R . .
H48B H 0.6348 0.2633 0.1057 0.126 Uiso 1 1 calc R . .
H48C H 0.5303 0.3626 0.0586 0.126 Uiso 1 1 calc R . .
C39 C -0.1181(2) 1.1272(2) 0.4041(2) 0.0851(9) Uani 1 1 d . . .
H39A H -0.1040 1.1665 0.3402 0.102 Uiso 1 1 calc R . .
H39B H -0.0598 1.1000 0.4449 0.102 Uiso 1 1 calc R . .
C20 C 0.4120(3) -0.1269(2) 0.6340(2) 0.0937(10) Uani 1 1 d . . .
H20A H 0.4784 -0.1445 0.6553 0.141 Uiso 1 1 calc R . .
H20B H 0.4168 -0.1853 0.6171 0.141 Uiso 1 1 calc R . .
H20C H 0.3641 -0.1187 0.6837 0.141 Uiso 1 1 calc R . .
C27 C 0.0410(3) 0.6016(3) -0.2213(2) 0.0913(10) Uani 1 1 d . . .
H27A H -0.0042 0.5746 -0.1775 0.110 Uiso 1 1 calc R . .
H27B H 0.1093 0.5411 -0.2130 0.110 Uiso 1 1 calc R . .
C49 C 0.7455(2) 0.7510(3) 0.1218(3) 0.0953(10) Uani 1 1 d . . .
H49A H 0.7346 0.7559 0.1839 0.114 Uiso 1 1 calc R . .
H49B H 0.6968 0.8194 0.0773 0.114 Uiso 1 1 calc R . .
C38 C -0.1106(3) 0.6002(3) 0.3865(3) 0.1043(12) Uani 1 1 d . . .
H38A H -0.1120 0.6058 0.3225 0.156 Uiso 1 1 calc R . .
H38B H -0.1679 0.5878 0.4189 0.156 Uiso 1 1 calc R . .
H38C H -0.0476 0.5398 0.4179 0.156 Uiso 1 1 calc R . .
C51 C 0.5940(3) 0.9147(3) 0.8023(3) 0.1013(10) Uani 1 1 d U . .
C18 C 0.3810(3) 0.4913(3) 0.5913(2) 0.1006(11) Uani 1 1 d . . .
H18A H 0.4178 0.5249 0.5427 0.151 Uiso 1 1 calc R . .
H18B H 0.4068 0.4744 0.6521 0.151 Uiso 1 1 calc R . .
H18C H 0.3091 0.5413 0.5846 0.151 Uiso 1 1 calc R . .
C50 C 0.8538(3) 0.7322(3) 0.0926(3) 0.1198(14) Uani 1 1 d . . .
H50A H 0.9012 0.6734 0.1432 0.180 Uiso 1 1 calc R . .
H50B H 0.8611 0.7984 0.0784 0.180 Uiso 1 1 calc R . .
H50C H 0.8683 0.7130 0.0376 0.180 Uiso 1 1 calc R . .
C52 C 0.6127(4) 0.9987(3) 0.7366(3) 0.1221(13) Uani 1 1 d . . .
H52 H 0.5587 1.0670 0.7067 0.147 Uiso 1 1 calc R . .
C28 C 0.0014(3) 0.6477(3) -0.3215(3) 0.1262(15) Uani 1 1 d . . .
H28A H -0.0616 0.7137 -0.3312 0.189 Uiso 1 1 calc R . .
H28B H -0.0108 0.5944 -0.3327 0.189 Uiso 1 1 calc R . .
H28C H 0.0515 0.6646 -0.3644 0.189 Uiso 1 1 calc R . .
C57 C 0.4837(4) 0.9360(3) 0.8312(3) 0.1225(13) Uani 1 1 d U . .
H57 H 0.4713 0.8759 0.8310 0.147 Uiso 1 1 calc R . .
C40 C -0.2147(3) 1.2034(3) 0.4375(3) 0.1267(14) Uani 1 1 d . . .
H40A H -0.2710 1.2336 0.3943 0.190 Uiso 1 1 calc R . .
H40B H -0.2042 1.2622 0.4401 0.190 Uiso 1 1 calc R . .
H40C H -0.2302 1.1628 0.4992 0.190 Uiso 1 1 calc R . .
C30 C 0.1178(3) 1.0121(3) -0.0799(3) 0.1303(15) Uani 1 1 d . . .
H30A H 0.0626 1.0400 -0.0408 0.195 Uiso 1 1 calc R . .
H30B H 0.1176 1.0721 -0.1360 0.195 Uiso 1 1 calc R . .
H30C H 0.1822 0.9759 -0.0457 0.195 Uiso 1 1 calc R . .
C56 C 0.6713(4) 0.8139(3) 0.8454(3) 0.1339(15) Uani 1 1 d . . .
H56 H 0.6570 0.7565 0.8879 0.161 Uiso 1 1 calc R . .
C53 C 0.7153(5) 0.9797(4) 0.7151(4) 0.1465(17) Uani 1 1 d U . .
H53 H 0.7301 1.0353 0.6697 0.176 Uiso 1 1 calc R . .
C55 C 0.7692(5) 0.7981(5) 0.8256(5) 0.1612(19) Uani 1 1 d U . .
H55 H 0.8230 0.7299 0.8564 0.193 Uiso 1 1 calc R . .
C54 C 0.7907(5) 0.8821(6) 0.7598(5) 0.171(2) Uani 1 1 d U . .
H54 H 0.8588 0.8699 0.7471 0.205 Uiso 1 1 calc R . .
C58 C 0.4669(4) 0.9389(4) 0.9300(3) 0.1380(16) Uani 1 1 d U . .
H58A H 0.5209 0.8729 0.9717 0.166 Uiso 1 1 calc R . .
H58B H 0.4748 1.0015 0.9288 0.166 Uiso 1 1 calc R . .
C59 C 0.3679(4) 0.9461(4) 0.9711(4) 0.177(2) Uani 1 1 d U . .
H59A H 0.3132 1.0073 0.9282 0.265 Uiso 1 1 calc R . .
H59B H 0.3621 0.9567 1.0297 0.265 Uiso 1 1 calc R . .
H59C H 0.3633 0.8792 0.9824 0.265 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C42 1.361(3) . ?
O7 C47 1.418(3) . ?
O1 C16 1.357(3) . ?
O1 C17 1.413(3) . ?
O4 C22 1.367(3) . ?
O4 C29 1.419(3) . ?
O2 C14 1.378(3) . ?
O2 C19 1.430(3) . ?
O5 C36 1.350(3) . ?
O5 C37 1.407(3) . ?
O3 C24 1.376(3) . ?
O3 C27 1.409(3) . ?
O8 C44 1.375(3) . ?
O8 C49 1.381(3) . ?
C41 C46 1.377(3) . ?
C41 C42 1.424(3) . ?
C41 C3 1.532(3) . ?
O6 C34 1.375(3) . ?
O6 C39 1.400(3) . ?
C3 C2 1.541(3) . ?
C3 C10 1.544(3) . ?
C3 C4 1.550(3) . ?
C21 C26 1.374(3) . ?
C21 C22 1.415(3) . ?
C21 C7 1.534(3) . ?
C11 C12 1.380(3) . ?
C11 C16 1.414(3) . ?
C11 C1 1.530(3) . ?
C5 C31 1.537(3) . ?
C5 C9 1.541(3) . ?
C5 C6 1.543(3) . ?
C5 C4 1.545(3) . ?
C1 C2 1.537(3) . ?
C1 C8 1.539(3) . ?
C1 C9 1.549(3) . ?
C7 C8 1.532(3) . ?
C7 C10 1.542(3) . ?
C7 C6 1.544(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C42 C43 1.377(3) . ?
C16 C15 1.387(3) . ?
C22 C23 1.388(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C31 C32 1.372(3) . ?
C31 C36 1.422(3) . ?
C26 C25 1.395(3) . ?
C26 H26 0.9300 . ?
C15 C14 1.379(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.375(3) . ?
C46 C45 1.395(3) . ?
C46 H46 0.9300 . ?
C12 C13 1.401(3) . ?
C12 H12 0.9300 . ?
C45 C44 1.380(3) . ?
C45 H45 0.9300 . ?
C25 C24 1.369(3) . ?
C25 H25 0.9300 . ?
C32 C33 1.398(3) . ?
C32 H32 0.9300 . ?
C44 C43 1.379(3) . ?
C13 H13 0.9300 . ?
C24 C23 1.376(3) . ?
C36 C35 1.381(3) . ?
C23 H23 0.9300 . ?
C33 C34 1.357(4) . ?
C33 H33 0.9300 . ?
C43 H43 0.9300 . ?
C34 C35 1.372(4) . ?
C47 C48 1.485(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C19 C20 1.496(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 C18 1.494(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O9 C57 1.421(4) . ?
O9 H9 0.8200 . ?
C35 H35 0.9300 . ?
C29 C30 1.453(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C37 C38 1.498(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C39 C40 1.515(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 C28 1.507(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C49 C50 1.506(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C51 C56 1.354(5) . ?
C51 C52 1.362(5) . ?
C51 C57 1.525(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 C53 1.407(6) . ?
C52 H52 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C57 C58 1.519(6) . ?
C57 H57 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C56 C55 1.348(7) . ?
C56 H56 0.9300 . ?
C53 C54 1.325(7) . ?
C53 H53 0.9300 . ?
C55 C54 1.385(7) . ?
C55 H55 0.9300 . ?
C54 H54 0.9300 . ?
C58 C59 1.463(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 O7 C47 119.83(18) . . ?
C16 O1 C17 121.08(17) . . ?
C22 O4 C29 119.80(18) . . ?
C14 O2 C19 117.9(2) . . ?
C36 O5 C37 119.87(19) . . ?
C24 O3 C27 119.0(2) . . ?
C44 O8 C49 119.4(2) . . ?
C46 C41 C42 115.19(19) . . ?
C46 C41 C3 122.92(18) . . ?
C42 C41 C3 121.87(18) . . ?
C34 O6 C39 118.4(2) . . ?
C41 C3 C2 110.07(15) . . ?
C41 C3 C10 109.80(15) . . ?
C2 C3 C10 110.20(16) . . ?
C41 C3 C4 112.45(16) . . ?
C2 C3 C4 107.48(16) . . ?
C10 C3 C4 106.77(16) . . ?
C26 C21 C22 115.09(19) . . ?
C26 C21 C7 122.26(18) . . ?
C22 C21 C7 122.64(18) . . ?
C12 C11 C16 115.09(19) . . ?
C12 C11 C1 122.24(19) . . ?
C16 C11 C1 122.64(18) . . ?
C31 C5 C9 111.28(17) . . ?
C31 C5 C6 109.22(16) . . ?
C9 C5 C6 109.81(17) . . ?
C31 C5 C4 111.46(17) . . ?
C9 C5 C4 107.63(16) . . ?
C6 C5 C4 107.34(16) . . ?
C11 C1 C2 109.79(16) . . ?
C11 C1 C8 111.12(17) . . ?
C2 C1 C8 107.39(15) . . ?
C11 C1 C9 111.63(16) . . ?
C2 C1 C9 109.39(17) . . ?
C8 C1 C9 107.40(16) . . ?
C8 C7 C21 111.69(17) . . ?
C8 C7 C10 107.40(15) . . ?
C21 C7 C10 109.46(15) . . ?
C8 C7 C6 107.60(16) . . ?
C21 C7 C6 110.96(16) . . ?
C10 C7 C6 109.64(17) . . ?
C7 C8 C1 114.12(16) . . ?
C7 C8 H8A 108.7 . . ?
C1 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C1 C2 C3 111.38(15) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O7 C42 C43 120.92(19) . . ?
O7 C42 C41 117.29(18) . . ?
C43 C42 C41 121.8(2) . . ?
O1 C16 C15 122.0(2) . . ?
O1 C16 C11 116.49(18) . . ?
C15 C16 C11 121.5(2) . . ?
O4 C22 C23 121.0(2) . . ?
O4 C22 C21 117.78(18) . . ?
C23 C22 C21 121.2(2) . . ?
C5 C9 C1 111.15(16) . . ?
C5 C9 H9A 109.4 . . ?
C1 C9 H9A 109.4 . . ?
C5 C9 H9B 109.4 . . ?
C1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C5 C4 C3 113.31(16) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C6 C7 111.02(15) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C10 C3 111.14(15) . . ?
C7 C10 H10A 109.4 . . ?
C3 C10 H10A 109.4 . . ?
C7 C10 H10B 109.4 . . ?
C3 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C32 C31 C36 114.73(19) . . ?
C32 C31 C5 122.50(19) . . ?
C36 C31 C5 122.73(19) . . ?
C21 C26 C25 124.6(2) . . ?
C21 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C13 C14 O2 124.2(2) . . ?
C13 C14 C15 120.1(2) . . ?
O2 C14 C15 115.7(2) . . ?
C41 C46 C45 123.8(2) . . ?
C41 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
C11 C12 C13 124.6(2) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C44 C45 C46 119.0(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C31 C32 C33 124.4(2) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
O8 C44 C43 114.5(2) . . ?
O8 C44 C45 125.9(2) . . ?
C43 C44 C45 119.6(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 O3 125.7(2) . . ?
C23 C24 O3 114.3(2) . . ?
O5 C36 C35 122.2(2) . . ?
O5 C36 C31 117.11(18) . . ?
C35 C36 C31 120.6(2) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C42 C43 C44 120.7(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C33 C34 C35 118.8(2) . . ?
C33 C34 O6 125.0(2) . . ?
C35 C34 O6 116.2(2) . . ?
O7 C47 C48 107.1(2) . . ?
O7 C47 H47A 110.3 . . ?
C48 C47 H47A 110.3 . . ?
O7 C47 H47B 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O2 C19 C20 107.5(2) . . ?
O2 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O2 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O1 C17 C18 107.2(2) . . ?
O1 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O1 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C57 O9 H9 109.5 . . ?
C34 C35 C36 122.1(2) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
O4 C29 C30 108.3(2) . . ?
O4 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O5 C37 C38 107.3(2) . . ?
O5 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O5 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C39 C40 107.9(3) . . ?
O6 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O6 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C27 C28 106.6(3) . . ?
O3 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O3 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
O8 C49 C50 108.2(3) . . ?
O8 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O8 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C56 C51 C52 121.7(5) . . ?
C56 C51 C57 119.0(4) . . ?
C52 C51 C57 119.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 C53 118.6(4) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 C57 C58 107.0(4) . . ?
O9 C57 C51 113.5(4) . . ?
C58 C57 C51 110.6(4) . . ?
O9 C57 H57 108.5 . . ?
C58 C57 H57 108.5 . . ?
C51 C57 H57 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C55 C56 C51 118.8(5) . . ?
C55 C56 H56 120.6 . . ?
C51 C56 H56 120.6 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C53 C54 C55 120.6(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C59 C58 C57 116.5(4) . . ?
C59 C58 H58A 108.2 . . ?
C57 C58 H58A 108.2 . . ?
C59 C58 H58B 108.2 . . ?
C57 C58 H58B 108.2 . . ?
H58A C58 H58B 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
C46 C41 C3 C2 -120.6(2) . . . . ?
C42 C41 C3 C2 57.9(2) . . . . ?
C46 C41 C3 C10 117.9(2) . . . . ?
C42 C41 C3 C10 -63.6(2) . . . . ?
C46 C41 C3 C4 -0.8(3) . . . . ?
C42 C41 C3 C4 177.67(17) . . . . ?
C12 C11 C1 C2 -116.8(2) . . . . ?
C16 C11 C1 C2 61.2(2) . . . . ?
C12 C11 C1 C8 1.8(3) . . . . ?
C16 C11 C1 C8 179.88(18) . . . . ?
C12 C11 C1 C9 121.7(2) . . . . ?
C16 C11 C1 C9 -60.3(2) . . . . ?
C26 C21 C7 C8 -2.6(3) . . . . ?
C22 C21 C7 C8 178.77(18) . . . . ?
C26 C21 C7 C10 116.2(2) . . . . ?
C22 C21 C7 C10 -62.4(2) . . . . ?
C26 C21 C7 C6 -122.6(2) . . . . ?
C22 C21 C7 C6 58.7(3) . . . . ?
C21 C7 C8 C1 179.20(15) . . . . ?
C10 C7 C8 C1 59.2(2) . . . . ?
C6 C7 C8 C1 -58.8(2) . . . . ?
C11 C1 C8 C7 -179.18(15) . . . . ?
C2 C1 C8 C7 -59.1(2) . . . . ?
C9 C1 C8 C7 58.5(2) . . . . ?
C11 C1 C2 C3 177.72(16) . . . . ?
C8 C1 C2 C3 56.8(2) . . . . ?
C9 C1 C2 C3 -59.5(2) . . . . ?
C41 C3 C2 C1 -179.32(15) . . . . ?
C10 C3 C2 C1 -58.1(2) . . . . ?
C4 C3 C2 C1 57.9(2) . . . . ?
C47 O7 C42 C43 13.4(3) . . . . ?
C47 O7 C42 C41 -167.3(2) . . . . ?
C46 C41 C42 O7 -178.30(17) . . . . ?
C3 C41 C42 O7 3.1(3) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
C3 C41 C42 C43 -177.62(19) . . . . ?
C17 O1 C16 C15 -1.5(3) . . . . ?
C17 O1 C16 C11 177.5(2) . . . . ?
C12 C11 C16 O1 -178.57(18) . . . . ?
C1 C11 C16 O1 3.3(3) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C1 C11 C16 C15 -177.75(19) . . . . ?
C29 O4 C22 C23 -2.4(3) . . . . ?
C29 O4 C22 C21 176.8(2) . . . . ?
C26 C21 C22 O4 -179.74(19) . . . . ?
C7 C21 C22 O4 -1.0(3) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C7 C21 C22 C23 178.2(2) . . . . ?
C31 C5 C9 C1 179.92(16) . . . . ?
C6 C5 C9 C1 58.9(2) . . . . ?
C4 C5 C9 C1 -57.7(2) . . . . ?
C11 C1 C9 C5 -178.98(16) . . . . ?
C2 C1 C9 C5 59.3(2) . . . . ?
C8 C1 C9 C5 -56.9(2) . . . . ?
C31 C5 C4 C3 -179.17(16) . . . . ?
C9 C5 C4 C3 58.5(2) . . . . ?
C6 C5 C4 C3 -59.6(2) . . . . ?
C41 C3 C4 C5 -179.76(15) . . . . ?
C2 C3 C4 C5 -58.5(2) . . . . ?
C10 C3 C4 C5 59.8(2) . . . . ?
C31 C5 C6 C7 178.70(17) . . . . ?
C9 C5 C6 C7 -59.0(2) . . . . ?
C4 C5 C6 C7 57.7(2) . . . . ?
C8 C7 C6 C5 57.4(2) . . . . ?
C21 C7 C6 C5 179.87(16) . . . . ?
C10 C7 C6 C5 -59.1(2) . . . . ?
C8 C7 C10 C3 -57.0(2) . . . . ?
C21 C7 C10 C3 -178.40(16) . . . . ?
C6 C7 C10 C3 59.7(2) . . . . ?
C41 C3 C10 C7 179.42(16) . . . . ?
C2 C3 C10 C7 58.0(2) . . . . ?
C4 C3 C10 C7 -58.4(2) . . . . ?
C9 C5 C31 C32 125.6(2) . . . . ?
C6 C5 C31 C32 -113.0(2) . . . . ?
C4 C5 C31 C32 5.5(3) . . . . ?
C9 C5 C31 C36 -56.9(3) . . . . ?
C6 C5 C31 C36 64.5(3) . . . . ?
C4 C5 C31 C36 -177.1(2) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
C7 C21 C26 C25 -177.3(2) . . . . ?
O1 C16 C15 C14 178.7(2) . . . . ?
C11 C16 C15 C14 -0.3(3) . . . . ?
C19 O2 C14 C13 8.8(3) . . . . ?
C19 O2 C14 C15 -172.3(2) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C16 C15 C14 O2 -179.16(19) . . . . ?
C42 C41 C46 C45 -0.3(3) . . . . ?
C3 C41 C46 C45 178.27(19) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
C1 C11 C12 C13 178.0(2) . . . . ?
C41 C46 C45 C44 -1.0(3) . . . . ?
C21 C26 C25 C24 -1.1(3) . . . . ?
C36 C31 C32 C33 0.5(3) . . . . ?
C5 C31 C32 C33 178.1(2) . . . . ?
C49 O8 C44 C43 170.5(3) . . . . ?
C49 O8 C44 C45 -9.1(4) . . . . ?
C46 C45 C44 O8 -178.8(2) . . . . ?
C46 C45 C44 C43 1.6(3) . . . . ?
O2 C14 C13 C12 179.3(2) . . . . ?
C15 C14 C13 C12 0.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C26 C25 C24 O3 179.3(2) . . . . ?
C27 O3 C24 C25 -3.6(4) . . . . ?
C27 O3 C24 C23 175.8(3) . . . . ?
C37 O5 C36 C35 -12.0(4) . . . . ?
C37 O5 C36 C31 168.3(3) . . . . ?
C32 C31 C36 O5 178.5(2) . . . . ?
C5 C31 C36 O5 0.9(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
C5 C31 C36 C35 -178.8(2) . . . . ?
C25 C24 C23 C22 0.8(4) . . . . ?
O3 C24 C23 C22 -178.6(2) . . . . ?
O4 C22 C23 C24 178.6(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
O7 C42 C43 C44 178.9(2) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
O8 C44 C43 C42 179.4(2) . . . . ?
C45 C44 C43 C42 -1.0(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C32 C33 C34 O6 -179.4(2) . . . . ?
C39 O6 C34 C33 2.9(4) . . . . ?
C39 O6 C34 C35 -177.6(3) . . . . ?
C42 O7 C47 C48 174.84(19) . . . . ?
C14 O2 C19 C20 178.2(2) . . . . ?
C16 O1 C17 C18 -169.0(2) . . . . ?
C33 C34 C35 C36 -1.8(4) . . . . ?
O6 C34 C35 C36 178.6(3) . . . . ?
O5 C36 C35 C34 -177.7(3) . . . . ?
C31 C36 C35 C34 1.9(4) . . . . ?
C22 O4 C29 C30 179.1(3) . . . . ?
C36 O5 C37 C38 -170.0(3) . . . . ?
C34 O6 C39 C40 176.9(3) . . . . ?
C24 O3 C27 C28 -178.2(3) . . . . ?
C44 O8 C49 C50 -176.8(3) . . . . ?
C56 C51 C52 C53 -1.4(6) . . . . ?
C57 C51 C52 C53 176.1(4) . . . . ?
C56 C51 C57 O9 -169.7(4) . . . . ?
C52 C51 C57 O9 12.8(5) . . . . ?
C56 C51 C57 C58 70.0(5) . . . . ?
C52 C51 C57 C58 -107.5(4) . . . . ?
C52 C51 C56 C55 3.0(7) . . . . ?
C57 C51 C56 C55 -174.4(4) . . . . ?
C51 C52 C53 C54 -1.1(7) . . . . ?
C51 C56 C55 C54 -2.3(9) . . . . ?
C52 C53 C54 C55 1.8(9) . . . . ?
C56 C55 C54 C53 -0.1(10) . . . . ?
O9 C57 C58 C59 62.7(5) . . . . ?
C51 C57 C58 C59 -173.3(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
O9 H9 O2 0.82 2.16 2.964(4) 165.3 1_565

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1857
_database_code_depnum_ccdc_archive 'CCDC 2126629'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 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         ?
_chemical_formula_sum            'C59 H76 O9'
_chemical_formula_weight         929.19

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   14.4940(2)
_cell_length_b                   14.71417(18)
_cell_length_c                   15.1622(2)
_cell_angle_alpha                66.8505(12)
_cell_angle_beta                 81.2416(11)
_cell_angle_gamma                63.0184(13)
_cell_volume                     2648.26(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49460
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         73.857
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             18715
_reflns_number_gt                18377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_max     0.759
_reflns_Friedel_fraction_full    0.787

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0723P)²+0.5767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 7747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18715
_refine_ls_number_parameters     1245
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.57011(18) 0.94373(17) 0.23727(17) 0.0447(5) Uani 1 1 d . . . . .
H1 H 0.5715 0.9668 0.2780 0.067 Uiso 1 1 calc R U . . .
C1 C 0.6299(3) 1.0839(3) 0.0689(3) 0.0678(10) Uani 1 1 d . . . . .
H1A H 0.6323 1.0485 0.0266 0.102 Uiso 1 1 calc R U . . .
H1B H 0.6799 1.0328 0.1206 0.102 Uiso 1 1 calc R U . . .
H1C H 0.6454 1.1454 0.0340 0.102 Uiso 1 1 calc R U . . .
C2 C 0.5224(3) 1.1233(3) 0.1091(3) 0.0525(8) Uani 1 1 d . . . . .
H2A H 0.5200 1.1595 0.1514 0.063 Uiso 1 1 calc R U . . .
H2B H 0.4722 1.1764 0.0569 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4939(2) 1.0289(2) 0.1642(2) 0.0422(6) Uani 1 1 d . . . . .
H3 H 0.4947 0.9970 0.1180 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3861(3) 1.0643(2) 0.2025(2) 0.0424(7) Uani 1 1 d . . . . .
C5 C 0.3635(3) 0.9976(3) 0.2886(3) 0.0508(9) Uani 1 1 d . . . . .
H5 H 0.4166 0.9319 0.3247 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2641(3) 1.0268(3) 0.3216(3) 0.0578(10) Uani 1 1 d . . . . .
H6 H 0.2504 0.9803 0.3788 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1852(3) 1.1248(3) 0.2695(4) 0.0637(11) Uani 1 1 d . . . . .
H7 H 0.1182 1.1457 0.2920 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2061(4) 1.1909(4) 0.1847(4) 0.0794(14) Uani 1 1 d . . . . .
H8 H 0.1525 1.2562 0.1486 0.095 Uiso 1 1 calc R U . . .
C9 C 0.3038(3) 1.1633(3) 0.1521(3) 0.0655(10) Uani 1 1 d . . . . .
H9 H 0.3163 1.2111 0.0951 0.079 Uiso 1 1 calc R U . . .
O2 O 0.40707(18) 0.04622(17) 0.78301(17) 0.0463(5) Uani 1 1 d . . . . .
H2 H 0.4042 0.0421 0.7312 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3711(3) -0.0440(3) 0.9892(3) 0.0587(9) Uani 1 1 d . . . . .
H10R H 0.3149 0.0130 0.9448 0.088 Uiso 1 1 calc R U . . .
H10S H 0.3645 -0.0287 1.0464 0.088 Uiso 1 1 calc R U . . .
H10T H 0.3692 -0.1130 1.0051 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4724(3) -0.0491(2) 0.9439(2) 0.0464(7) Uani 1 1 d . . . . .
H11N H 0.5286 -0.1130 0.9856 0.056 Uiso 1 1 calc R U . . .
H11O H 0.4792 0.0153 0.9391 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4838(2) -0.0551(2) 0.8445(2) 0.0410(7) Uani 1 1 d . . . . .
H12 H 0.4690 -0.1151 0.8479 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5924(3) -0.0777(2) 0.8113(2) 0.0418(7) Uani 1 1 d . . . . .
C14 C 0.6162(3) 0.0037(3) 0.7427(3) 0.0467(8) Uani 1 1 d . . . . .
H14 H 0.5635 0.0735 0.7139 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7186(3) -0.0181(3) 0.7164(3) 0.0564(10) Uani 1 1 d . . . . .
H15 H 0.7338 0.0369 0.6699 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7967(3) -0.1207(3) 0.7592(3) 0.0609(11) Uani 1 1 d . . . . .
H16 H 0.8649 -0.1351 0.7421 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7742(3) -0.2018(3) 0.8271(3) 0.0616(11) Uani 1 1 d . . . . .
H17 H 0.8273 -0.2712 0.8560 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6729(3) -0.1812(3) 0.8531(3) 0.0525(8) Uani 1 1 d . . . . .
H18 H 0.6585 -0.2371 0.8989 0.063 Uiso 1 1 calc R U . . .
O3 O 0.36205(15) 0.42131(14) 0.49967(13) 0.0263(4) Uani 1 1 d . . . . .
O4 O 0.38439(15) 0.06449(14) 0.58653(14) 0.0290(4) Uani 1 1 d . . . . .
O5 O 0.52758(13) 0.49924(14) 0.13459(14) 0.0240(4) Uani 1 1 d . . . . .
O6 O 0.73426(15) 0.67490(16) 0.12340(17) 0.0341(5) Uani 1 1 d . . . . .
O7 O -0.03163(15) 0.71860(16) 0.34457(17) 0.0331(5) Uani 1 1 d . . . . .
O8 O -0.13597(16) 1.04034(18) 0.41013(19) 0.0410(5) Uani 1 1 d . . . . .
O9 O 0.13134(16) 0.83566(14) -0.02461(14) 0.0299(4) Uani 1 1 d . . . . .
O10 O 0.04236(17) 0.68965(17) -0.20807(15) 0.0351(5) Uani 1 1 d . . . . .
C19 C 0.27573(18) 0.50284(18) 0.31253(18) 0.0184(5) Uani 1 1 d . . . . .
C20 C 0.37532(18) 0.51990(18) 0.28757(18) 0.0182(5) Uani 1 1 d . . . . .
H20A H 0.4050 0.5115 0.3450 0.022 Uiso 1 1 calc R U . . .
H20B H 0.4256 0.4647 0.2634 0.022 Uiso 1 1 calc R U . . .
C21 C 0.35150(17) 0.63493(18) 0.21141(18) 0.0177(5) Uani 1 1 d . . . . .
C22 C 0.27069(17) 0.71977(18) 0.25272(18) 0.0189(5) Uani 1 1 d . . . . .
H22A H 0.2551 0.7930 0.2061 0.023 Uiso 1 1 calc R U . . .
H22B H 0.3000 0.7121 0.3101 0.023 Uiso 1 1 calc R U . . .
C23 C 0.16892(18) 0.70596(19) 0.27792(19) 0.0194(5) Uani 1 1 d . . . . .
C24 C 0.12354(18) 0.72010(18) 0.18533(18) 0.0197(5) Uani 1 1 d . . . . .
H24A H 0.1063 0.7938 0.1389 0.024 Uiso 1 1 calc R U . . .
H24B H 0.0604 0.7103 0.1995 0.024 Uiso 1 1 calc R U . . .
C25 C 0.20178(18) 0.63601(18) 0.14232(18) 0.0182(5) Uani 1 1 d . . . . .
C26 C 0.30250(17) 0.65119(18) 0.12017(18) 0.0179(5) Uani 1 1 d . . . . .
H26A H 0.3513 0.5987 0.0925 0.021 Uiso 1 1 calc R U . . .
H26B H 0.2873 0.7243 0.0734 0.021 Uiso 1 1 calc R U . . .
C27 C 0.19591(18) 0.58883(19) 0.35285(18) 0.0203(5) Uani 1 1 d . . . . .
H27A H 0.2241 0.5804 0.4111 0.024 Uiso 1 1 calc R U . . .
H27B H 0.1336 0.5775 0.3687 0.024 Uiso 1 1 calc R U . . .
C28 C 0.22907(18) 0.52054(18) 0.21899(18) 0.0192(5) Uani 1 1 d . . . . .
H28A H 0.2782 0.4665 0.1931 0.023 Uiso 1 1 calc R U . . .
H28B H 0.1669 0.5088 0.2336 0.023 Uiso 1 1 calc R U . . .
C29 C 0.30276(18) 0.38554(19) 0.38543(18) 0.0188(5) Uani 1 1 d . . . . .
C30 C 0.34807(19) 0.34714(19) 0.47695(19) 0.0210(5) Uani 1 1 d . . . . .
C31 C 0.37530(19) 0.2399(2) 0.54116(19) 0.0230(5) Uani 1 1 d . . . . .
H31 H 0.4057 0.2166 0.6006 0.028 Uiso 1 1 calc R U . . .
C32 C 0.35713(19) 0.16742(19) 0.5165(2) 0.0227(5) Uani 1 1 d . . . . .
C33 C 0.3133(2) 0.2010(2) 0.4283(2) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.3008 0.1532 0.4114 0.029 Uiso 1 1 calc R U . . .
C34 C 0.28794(18) 0.30878(19) 0.36439(19) 0.0215(5) Uani 1 1 d . . . . .
H34 H 0.2595 0.3305 0.3044 0.026 Uiso 1 1 calc R U . . .
C35 C 0.45220(18) 0.65024(19) 0.18681(18) 0.0190(5) Uani 1 1 d . . . . .
C36 C 0.53839(19) 0.57922(19) 0.14992(19) 0.0208(5) Uani 1 1 d . . . . .
C37 C 0.6296(2) 0.5913(2) 0.1301(2) 0.0251(5) Uani 1 1 d . . . . .
H37 H 0.6847 0.5438 0.1060 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6398(2) 0.6731(2) 0.14547(19) 0.0245(5) Uani 1 1 d . . . . .
C39 C 0.5577(2) 0.74426(19) 0.18095(19) 0.0230(5) Uani 1 1 d . . . . .
H39 H 0.5632 0.7998 0.1914 0.028 Uiso 1 1 calc R U . . .
C40 C 0.46601(18) 0.73061(19) 0.20077(18) 0.0204(5) Uani 1 1 d . . . . .
H40 H 0.4113 0.7786 0.2247 0.024 Uiso 1 1 calc R U . . .
C41 C 0.08945(18) 0.7936(2) 0.31641(19) 0.0215(5) Uani 1 1 d . . . . .
C42 C -0.0097(2) 0.7979(2) 0.3477(2) 0.0270(6) Uani 1 1 d . . . . .
C43 C -0.0819(2) 0.8816(2) 0.3772(2) 0.0323(6) Uani 1 1 d . . . . .
H43 H -0.1468 0.8835 0.3957 0.039 Uiso 1 1 calc R U . . .
C44 C -0.0587(2) 0.9623(2) 0.3797(2) 0.0303(6) Uani 1 1 d . . . . .
C45 C 0.0377(2) 0.9595(2) 0.3517(2) 0.0285(6) Uani 1 1 d . . . . .
H45 H 0.0549 1.0125 0.3533 0.034 Uiso 1 1 calc R U . . .
C46 C 0.1086(2) 0.8757(2) 0.3211(2) 0.0247(5) Uani 1 1 d . . . . .
H46 H 0.1730 0.8749 0.3027 0.030 Uiso 1 1 calc R U . . .
C47 C 0.15617(17) 0.64965(19) 0.05029(18) 0.0200(5) Uani 1 1 d . . . . .
C48 C 0.12276(19) 0.7492(2) -0.0312(2) 0.0226(5) Uani 1 1 d . . . . .
C49 C 0.0843(2) 0.7582(2) -0.1135(2) 0.0269(6) Uani 1 1 d . . . . .
H49 H 0.0615 0.8248 -0.1651 0.032 Uiso 1 1 calc R U . . .
C50 C 0.0791(2) 0.6692(2) -0.1206(2) 0.0264(6) Uani 1 1 d . . . . .
C51 C 0.1096(2) 0.5709(2) -0.0434(2) 0.0256(5) Uani 1 1 d . . . . .
H51 H 0.1054 0.5110 -0.0465 0.031 Uiso 1 1 calc R U . . .
C52 C 0.14734(18) 0.56409(19) 0.03997(19) 0.0218(5) Uani 1 1 d . . . . .
H52 H 0.1679 0.4978 0.0919 0.026 Uiso 1 1 calc R U . . .
C53 C 0.4002(2) 0.3915(2) 0.5929(2) 0.0286(6) Uani 1 1 d . . . . .
H53A H 0.4728 0.3399 0.6010 0.034 Uiso 1 1 calc R U . . .
H53B H 0.3618 0.3578 0.6418 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3863(3) 0.4956(3) 0.6013(2) 0.0416(8) Uani 1 1 d . . . . .
H54A H 0.4239 0.5286 0.5520 0.062 Uiso 1 1 calc R U . . .
H54B H 0.4121 0.4790 0.6631 0.062 Uiso 1 1 calc R U . . .
H54C H 0.3141 0.5455 0.5941 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3800(2) -0.0177(2) 0.5603(2) 0.0288(6) Uani 1 1 d . . . . .
H55A H 0.4248 -0.0281 0.5073 0.035 Uiso 1 1 calc R U . . .
H55B H 0.3098 0.0046 0.5411 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4156(3) -0.1225(2) 0.6479(3) 0.0406(8) Uani 1 1 d . . . . .
H56A H 0.4206 -0.1813 0.6316 0.061 Uiso 1 1 calc R U . . .
H56B H 0.3667 -0.1133 0.6977 0.061 Uiso 1 1 calc R U . . .
H56C H 0.4823 -0.1395 0.6701 0.061 Uiso 1 1 calc R U . . .
C57 C 0.6192(2) 0.4098(2) 0.1230(2) 0.0280(6) Uani 1 1 d . . . . .
H57A H 0.6680 0.3769 0.1762 0.034 Uiso 1 1 calc R U . . .
H57B H 0.6521 0.4353 0.0639 0.034 Uiso 1 1 calc R U . . .
C58 C 0.5864(3) 0.3282(2) 0.1204(2) 0.0352(6) Uani 1 1 d . . . . .
H58A H 0.5426 0.3599 0.0646 0.053 Uiso 1 1 calc R U . . .
H58B H 0.5491 0.3080 0.1770 0.053 Uiso 1 1 calc R U . . .
H58C H 0.6465 0.2641 0.1179 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7468(2) 0.7653(2) 0.1233(3) 0.0370(7) Uani 1 1 d . . . . .
H59A H 0.7388 0.7671 0.1874 0.044 Uiso 1 1 calc R U . . .
H59B H 0.6954 0.8336 0.0806 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8547(3) 0.7502(3) 0.0893(3) 0.0485(9) Uani 1 1 d . . . . .
H60A H 0.8631 0.7441 0.0275 0.073 Uiso 1 1 calc R U . . .
H60B H 0.9049 0.6847 0.1343 0.073 Uiso 1 1 calc R U . . .
H60C H 0.8646 0.8122 0.0845 0.073 Uiso 1 1 calc R U . . .
C61 C -0.1240(2) 0.7105(3) 0.3869(3) 0.0370(7) Uani 1 1 d . . . . .
H61A H -0.1846 0.7724 0.3497 0.044 Uiso 1 1 calc R U . . .
H61B H -0.1288 0.7093 0.4519 0.044 Uiso 1 1 calc R U . . .
C62 C -0.1170(3) 0.6051(3) 0.3874(3) 0.0444(8) Uani 1 1 d . . . . .
H62A H -0.1152 0.6086 0.3226 0.067 Uiso 1 1 calc R U . . .
H62B H -0.1763 0.5944 0.4179 0.067 Uiso 1 1 calc R U . . .
H62C H -0.0551 0.5449 0.4220 0.067 Uiso 1 1 calc R U . . .
C63 C -0.1167(2) 1.1272(2) 0.4098(2) 0.0354(7) Uani 1 1 d . . . . .
H63A H -0.0997 1.1654 0.3459 0.043 Uiso 1 1 calc R U . . .
H63B H -0.0590 1.0982 0.4533 0.043 Uiso 1 1 calc R U . . .
C64 C -0.2138(3) 1.2052(3) 0.4416(3) 0.0546(10) Uani 1 1 d . . . . .
H64A H -0.2667 1.2442 0.3919 0.082 Uiso 1 1 calc R U . . .
H64B H -0.1989 1.2564 0.4539 0.082 Uiso 1 1 calc R U . . .
H64C H -0.2374 1.1643 0.4990 0.082 Uiso 1 1 calc R U . . .
C65 C 0.1035(3) 0.9346(2) -0.1072(2) 0.0370(7) Uani 1 1 d . . . . .
H65A H 0.0308 0.9651 -0.1242 0.044 Uiso 1 1 calc R U . . .
H65B H 0.1440 0.9195 -0.1611 0.044 Uiso 1 1 calc R U . . .
C66 C 0.1230(4) 1.0125(3) -0.0857(4) 0.0669(13) Uani 1 1 d . . . . .
H66A H 0.1067 1.0785 -0.1416 0.100 Uiso 1 1 calc R U . . .
H66B H 0.1947 0.9811 -0.0673 0.100 Uiso 1 1 calc R U . . .
H66C H 0.0805 1.0294 -0.0341 0.100 Uiso 1 1 calc R U . . .
C67 C 0.0375(2) 0.6023(2) -0.2238(2) 0.0373(7) Uani 1 1 d . . . . .
H67A H -0.0077 0.5757 -0.1783 0.045 Uiso 1 1 calc R U . . .
H67B H 0.1059 0.5419 -0.2162 0.045 Uiso 1 1 calc R U . . .
C68 C -0.0045(3) 0.6486(3) -0.3247(3) 0.0512(9) Uani 1 1 d . . . . .
H68A H 0.0445 0.6674 -0.3692 0.077 Uiso 1 1 calc R U . . .
H68B H -0.0686 0.7132 -0.3331 0.077 Uiso 1 1 calc R U . . .
H68C H -0.0162 0.5950 -0.3362 0.077 Uiso 1 1 calc R U . . .
O11 O 0.48127(13) 0.50993(14) 0.87578(14) 0.0242(4) Uani 1 1 d . . . . .
O12 O 0.26785(14) 0.34150(16) 0.88309(17) 0.0334(5) Uani 1 1 d . . . . .
O13 O 0.88084(16) 0.17001(14) 1.03135(14) 0.0293(4) Uani 1 1 d . . . . .
O14 O 0.95236(18) 0.32207(18) 1.22039(16) 0.0393(5) Uani 1 1 d . . . . .
O15 O 1.03357(15) 0.28957(17) 0.65850(18) 0.0368(5) Uani 1 1 d . . . . .
O16 O 1.13376(17) -0.03234(18) 0.5931(2) 0.0448(6) Uani 1 1 d . . . . .
O17 O 0.64321(15) 0.58505(14) 0.51081(13) 0.0271(4) Uani 1 1 d . . . . .
O18 O 0.61696(16) 0.94340(15) 0.42519(15) 0.0317(5) Uani 1 1 d . . . . .
C01O C 1.1252(2) 0.2982(3) 0.6140(3) 0.0381(7) Uani 1 1 d . . . . .
H01A H 1.1283 0.3003 0.5489 0.046 Uiso 1 1 calc R U . . .
H01B H 1.1866 0.2363 0.6500 0.046 Uiso 1 1 calc R U . . .
C01U C 1.1173(3) -0.1242(2) 0.6020(3) 0.0380(7) Uani 1 1 d . . . . .
H01C H 1.0602 -0.1006 0.5598 0.046 Uiso 1 1 calc R U . . .
H01D H 1.1006 -0.1583 0.6674 0.046 Uiso 1 1 calc R U . . .
C02A C 1.1180(2) 0.4037(3) 0.6140(3) 0.0396(7) Uani 1 1 d . . . . .
H02A H 1.0565 0.4639 0.5787 0.059 Uiso 1 1 calc R U . . .
H02B H 1.1777 0.4141 0.5843 0.059 Uiso 1 1 calc R U . . .
H02C H 1.1152 0.4002 0.6788 0.059 Uiso 1 1 calc R U . . .
C02F C 1.2151(3) -0.2043(3) 0.5749(3) 0.0557(10) Uani 1 1 d . . . . .
H02D H 1.2305 -0.1701 0.5098 0.083 Uiso 1 1 calc R U . . .
H02E H 1.2062 -0.2673 0.5808 0.083 Uiso 1 1 calc R U . . .
H02F H 1.2712 -0.2269 0.6169 0.083 Uiso 1 1 calc R U . . .
C69 C 0.65568(17) 0.37059(18) 0.80022(17) 0.0169(5) Uani 1 1 d . . . . .
C70 C 0.70595(17) 0.35544(18) 0.89082(18) 0.0180(5) Uani 1 1 d . . . . .
H70A H 0.7209 0.2829 0.9385 0.022 Uiso 1 1 calc R U . . .
H70B H 0.6579 0.4089 0.9178 0.022 Uiso 1 1 calc R U . . .
C71 C 0.80732(17) 0.36976(18) 0.86639(18) 0.0180(5) Uani 1 1 d . . . . .
C72 C 0.77912(17) 0.48554(18) 0.78976(17) 0.0175(5) Uani 1 1 d . . . . .
H72A H 0.8412 0.4973 0.7739 0.021 Uiso 1 1 calc R U . . .
H72B H 0.7309 0.5394 0.8163 0.021 Uiso 1 1 calc R U . . .
C73 C 0.73026(18) 0.50373(18) 0.69718(18) 0.0178(5) Uani 1 1 d . . . . .
C74 C 0.80851(18) 0.41703(19) 0.65630(18) 0.0193(5) Uani 1 1 d . . . . .
H74A H 0.7788 0.4257 0.5988 0.023 Uiso 1 1 calc R U . . .
H74B H 0.8709 0.4282 0.6390 0.023 Uiso 1 1 calc R U . . .
C75 C 0.83642(17) 0.29985(18) 0.73099(19) 0.0182(5) Uani 1 1 d . . . . .
C76 C 0.88381(18) 0.28606(18) 0.82250(19) 0.0193(5) Uani 1 1 d . . . . .
H76A H 0.9017 0.2124 0.8691 0.023 Uiso 1 1 calc R U . . .
H76B H 0.9468 0.2960 0.8069 0.023 Uiso 1 1 calc R U . . .
C77 C 0.63120(17) 0.48632(18) 0.72385(18) 0.0176(5) Uani 1 1 d . . . . .
H77A H 0.6003 0.4951 0.6669 0.021 Uiso 1 1 calc R U . . .
H77B H 0.5816 0.5412 0.7487 0.021 Uiso 1 1 calc R U . . .
C78 C 0.73472(18) 0.28631(19) 0.75845(18) 0.0187(5) Uani 1 1 d . . . . .
H78A H 0.7041 0.2940 0.7019 0.022 Uiso 1 1 calc R U . . .
H78B H 0.7508 0.2131 0.8053 0.022 Uiso 1 1 calc R U . . .
C79 C 0.55460(18) 0.35745(18) 0.82598(17) 0.0177(5) Uani 1 1 d . . . . .
C80 C 0.46831(19) 0.43071(19) 0.86014(18) 0.0199(5) Uani 1 1 d . . . . .
C81 C 0.37504(19) 0.4226(2) 0.8782(2) 0.0241(5) Uani 1 1 d . . . . .
H81 H 0.3195 0.4725 0.8996 0.029 Uiso 1 1 calc R U . . .
C82 C 0.36469(19) 0.3392(2) 0.8641(2) 0.0246(5) Uani 1 1 d . . . . .
C83 C 0.44725(19) 0.26365(19) 0.83414(19) 0.0228(5) Uani 1 1 d . . . . .
H83 H 0.4413 0.2070 0.8262 0.027 Uiso 1 1 calc R U . . .
C84 C 0.54015(19) 0.27419(19) 0.81597(18) 0.0210(5) Uani 1 1 d . . . . .
H84 H 0.5957 0.2227 0.7960 0.025 Uiso 1 1 calc R U . . .
C85 C 0.85257(17) 0.35687(19) 0.95809(18) 0.0192(5) Uani 1 1 d . . . . .
C86 C 0.88491(19) 0.2572(2) 1.0395(2) 0.0236(5) Uani 1 1 d . . . . .
C87 C 0.9180(2) 0.2498(2) 1.1245(2) 0.0283(6) Uani 1 1 d . . . . .
H87 H 0.9380 0.1841 1.1772 0.034 Uiso 1 1 calc R U . . .
C88 C 0.9217(2) 0.3399(2) 1.1316(2) 0.0276(6) Uani 1 1 d . . . . .
C89 C 0.8934(2) 0.4373(2) 1.0533(2) 0.0260(5) Uani 1 1 d . . . . .
H89 H 0.8966 0.4976 1.0566 0.031 Uiso 1 1 calc R U . . .
C90 C 0.85994(18) 0.4428(2) 0.96910(19) 0.0226(5) Uani 1 1 d . . . . .
H90 H 0.8412 0.5086 0.9166 0.027 Uiso 1 1 calc R U . . .
C91 C 0.70207(18) 0.62132(19) 0.62508(18) 0.0202(5) Uani 1 1 d . . . . .
C92 C 0.65647(19) 0.6598(2) 0.53304(19) 0.0217(5) Uani 1 1 d . . . . .
C93 C 0.6279(2) 0.7673(2) 0.4697(2) 0.0242(5) Uani 1 1 d . . . . .
H93 H 0.5969 0.7910 0.4104 0.029 Uiso 1 1 calc R U . . .
C94 C 0.64554(19) 0.8397(2) 0.4946(2) 0.0247(5) Uani 1 1 d . . . . .
C95 C 0.6901(2) 0.8057(2) 0.5835(2) 0.0261(6) Uani 1 1 d . . . . .
H95 H 0.7015 0.8536 0.6012 0.031 Uiso 1 1 calc R U . . .
C96 C 0.71729(19) 0.6969(2) 0.6458(2) 0.0241(5) Uani 1 1 d . . . . .
H96 H 0.7477 0.6741 0.7051 0.029 Uiso 1 1 calc R U . . .
C97 C 0.91354(19) 0.2130(2) 0.69098(19) 0.0218(5) Uani 1 1 d . . . . .
C98 C 1.0114(2) 0.2090(2) 0.6569(2) 0.0292(6) Uani 1 1 d . . . . .
C99 C 1.0813(2) 0.1277(3) 0.6237(3) 0.0375(7) Uani 1 1 d . . . . .
H99 H 1.1443 0.1282 0.6005 0.045 Uiso 1 1 calc R U . . .
C100 C 1.0577(2) 0.0457(2) 0.6248(2) 0.0316(6) Uani 1 1 d . . . . .
C101 C 0.9640(2) 0.0458(2) 0.6573(2) 0.0269(5) Uani 1 1 d . . . . .
H101 H 0.9472 -0.0083 0.6580 0.032 Uiso 1 1 calc R U . . .
C102 C 0.89422(19) 0.1291(2) 0.6896(2) 0.0242(5) Uani 1 1 d . . . . .
H102 H 0.8309 0.1283 0.7114 0.029 Uiso 1 1 calc R U . . .
C103 C 0.3921(2) 0.6002(2) 0.8879(2) 0.0294(6) Uani 1 1 d . . . . .
H10A H 0.3576 0.5752 0.9461 0.035 Uiso 1 1 calc R U . . .
H10B H 0.3436 0.6364 0.8339 0.035 Uiso 1 1 calc R U . . .
C104 C 0.4297(3) 0.6778(2) 0.8942(2) 0.0338(6) Uani 1 1 d . . . . .
H10C H 0.4680 0.6976 0.8383 0.051 Uiso 1 1 calc R U . . .
H10D H 0.4736 0.6426 0.9505 0.051 Uiso 1 1 calc R U . . .
H10E H 0.3713 0.7426 0.8978 0.051 Uiso 1 1 calc R U . . .
C105 C 0.2533(2) 0.2544(3) 0.8782(3) 0.0406(8) Uani 1 1 d . . . . .
H10F H 0.3015 0.1845 0.9221 0.049 Uiso 1 1 calc R U . . .
H10G H 0.2649 0.2536 0.8137 0.049 Uiso 1 1 calc R U . . .
C106 C 0.1434(3) 0.2735(3) 0.9054(3) 0.0503(9) Uani 1 1 d . . . . .
H10H H 0.0966 0.3454 0.8648 0.075 Uiso 1 1 calc R U . . .
H10I H 0.1345 0.2678 0.9711 0.075 Uiso 1 1 calc R U . . .
H10J H 0.1289 0.2195 0.8975 0.075 Uiso 1 1 calc R U . . .
C107 C 0.9053(3) 0.0709(2) 1.1148(2) 0.0371(7) Uani 1 1 d . . . . .
H10K H 0.8564 0.0844 1.1646 0.045 Uiso 1 1 calc R U . . .
H10L H 0.9745 0.0439 1.1398 0.045 Uiso 1 1 calc R U . . .
C108 C 0.8991(3) -0.0114(2) 1.0834(3) 0.0442(8) Uani 1 1 d . . . . .
H10M H 0.9541 -0.0316 1.0408 0.066 Uiso 1 1 calc R U . . .
H10N H 0.8336 0.0202 1.0509 0.066 Uiso 1 1 calc R U . . .
H10O H 0.9055 -0.0755 1.1387 0.066 Uiso 1 1 calc R U . . .
C109 C 0.9635(3) 0.4082(3) 1.2329(3) 0.0477(9) Uani 1 1 d . . . . .
H10P H 0.8973 0.4719 1.2232 0.057 Uiso 1 1 calc R U . . .
H10Q H 1.0116 0.4295 1.1875 0.057 Uiso 1 1 calc R U . . .
C110 C 1.0046(4) 0.3625(4) 1.3349(3) 0.0665(13) Uani 1 1 d . . . . .
H11A H 1.0676 0.2965 1.3447 0.100 Uiso 1 1 calc R U . . .
H11B H 0.9542 0.3465 1.3790 0.100 Uiso 1 1 calc R U . . .
H11C H 1.0182 0.4156 1.3455 0.100 Uiso 1 1 calc R U . . .
C111 C 0.6049(2) 0.6142(2) 0.4175(2) 0.0297(6) Uani 1 1 d . . . . .
H11D H 0.6411 0.6506 0.3685 0.036 Uiso 1 1 calc R U . . .
H11E H 0.5315 0.6633 0.4104 0.036 Uiso 1 1 calc R U . . .
C112 C 0.6234(3) 0.5091(3) 0.4086(2) 0.0422(8) Uani 1 1 d . . . . .
H11F H 0.5982 0.5249 0.3468 0.063 Uiso 1 1 calc R U . . .
H11G H 0.5874 0.4737 0.4579 0.063 Uiso 1 1 calc R U . . .
H11H H 0.6962 0.4616 0.4155 0.063 Uiso 1 1 calc R U . . .
C113 C 0.6230(2) 1.0240(2) 0.4513(2) 0.0320(6) Uani 1 1 d . . . . .
H11I H 0.6935 1.0005 0.4707 0.038 Uiso 1 1 calc R U . . .
H11J H 0.5783 1.0349 0.5044 0.038 Uiso 1 1 calc R U . . .
C114 C 0.5888(3) 1.1286(2) 0.3644(3) 0.0438(8) Uani 1 1 d . . . . .
H11K H 0.6366 1.1182 0.3141 0.066 Uiso 1 1 calc R U . . .
H11L H 0.5869 1.1862 0.3806 0.066 Uiso 1 1 calc R U . . .
H11M H 0.5209 1.1480 0.3431 0.066 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
O1 C3 1.429(3) . ?
O1 H1 0.8200 . ?
C1 C2 1.518(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.516(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(5) . ?
C3 H3 0.9800 . ?
C4 C5 1.388(5) . ?
C4 C9 1.398(5) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O2 C12 1.431(3) . ?
O2 H2 0.8200 . ?
C10 C11 1.506(5) . ?
C10 H10R 0.9600 . ?
C10 H10S 0.9600 . ?
C10 H10T 0.9600 . ?
C11 C12 1.523(4) . ?
C11 H11N 0.9700 . ?
C11 H11O 0.9700 . ?
C12 C13 1.502(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.386(5) . ?
C13 C18 1.391(4) . ?
C14 C15 1.397(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O3 C30 1.367(3) . ?
O3 C53 1.425(3) . ?
O4 C32 1.378(3) . ?
O4 C55 1.442(3) . ?
O5 C36 1.363(3) . ?
O5 C57 1.432(3) . ?
O6 C38 1.368(3) . ?
O6 C59 1.422(3) . ?
O7 C42 1.360(3) . ?
O7 C61 1.429(3) . ?
O8 C44 1.370(3) . ?
O8 C63 1.425(3) . ?
O9 C48 1.375(3) . ?
O9 C65 1.428(3) . ?
O10 C50 1.374(3) . ?
O10 C67 1.428(3) . ?
C19 C29 1.540(3) . ?
C19 C20 1.542(3) . ?
C19 C27 1.542(3) . ?
C19 C28 1.542(3) . ?
C20 C21 1.540(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.536(3) . ?
C21 C35 1.545(3) . ?
C21 C22 1.545(3) . ?
C22 C23 1.550(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C41 1.539(3) . ?
C23 C24 1.541(3) . ?
C23 C27 1.549(3) . ?
C24 C25 1.542(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C47 1.538(3) . ?
C25 C28 1.540(3) . ?
C25 C26 1.543(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.396(3) . ?
C29 C30 1.414(4) . ?
C30 C31 1.391(3) . ?
C31 C32 1.396(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(4) . ?
C33 C34 1.400(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.381(3) . ?
C35 C36 1.424(4) . ?
C36 C37 1.385(3) . ?
C37 C38 1.386(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(4) . ?
C39 C40 1.404(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.386(3) . ?
C41 C42 1.424(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(4) . ?
C45 C46 1.395(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.390(3) . ?
C47 C48 1.422(3) . ?
C48 C49 1.378(4) . ?
C49 C50 1.391(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.381(4) . ?
C51 C52 1.402(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.505(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.512(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.494(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.513(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.505(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.514(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.455(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.504(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O11 C80 1.371(3) . ?
O11 C103 1.425(3) . ?
O12 C82 1.377(3) . ?
O12 C105 1.421(3) . ?
O13 C86 1.364(3) . ?
O13 C107 1.439(3) . ?
O14 C88 1.370(3) . ?
O14 C109 1.433(4) . ?
O15 C98 1.371(3) . ?
O15 C01O 1.431(3) . ?
O16 C100 1.375(3) . ?
O16 C01U 1.429(3) . ?
O17 C92 1.365(3) . ?
O17 C111 1.428(3) . ?
O18 C94 1.379(3) . ?
O18 C113 1.431(3) . ?
C01O C02A 1.506(4) . ?
C01O H01A 0.9700 . ?
C01O H01B 0.9700 . ?
C01U C02F 1.502(5) . ?
C01U H01C 0.9700 . ?
C01U H01D 0.9700 . ?
C02A H02A 0.9600 . ?
C02A H02B 0.9600 . ?
C02A H02C 0.9600 . ?
C02F H02D 0.9600 . ?
C02F H02E 0.9600 . ?
C02F H02F 0.9600 . ?
C69 C78 1.536(3) . ?
C69 C79 1.536(3) . ?
C69 C70 1.544(3) . ?
C69 C77 1.547(3) . ?
C70 C71 1.547(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C85 1.535(3) . ?
C71 C76 1.539(3) . ?
C71 C72 1.541(3) . ?
C72 C73 1.542(3) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C91 1.537(3) . ?
C73 C77 1.538(3) . ?
C73 C74 1.547(3) . ?
C74 C75 1.546(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C97 1.535(3) . ?
C75 C76 1.543(3) . ?
C75 C78 1.549(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C84 1.399(3) . ?
C79 C80 1.419(3) . ?
C80 C81 1.387(3) . ?
C81 C82 1.399(3) . ?
C81 H81 0.9300 . ?
C82 C83 1.378(4) . ?
C83 C84 1.399(3) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C90 1.390(3) . ?
C85 C86 1.422(3) . ?
C86 C87 1.391(4) . ?
C87 C88 1.397(4) . ?
C87 H87 0.9300 . ?
C88 C89 1.382(4) . ?
C89 C90 1.394(4) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C96 1.379(3) . ?
C91 C92 1.423(4) . ?
C92 C93 1.389(3) . ?
C93 C94 1.391(4) . ?
C93 H93 0.9300 . ?
C94 C95 1.388(4) . ?
C95 C96 1.400(3) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 C102 1.392(3) . ?
C97 C98 1.416(4) . ?
C98 C99 1.389(4) . ?
C99 C100 1.390(4) . ?
C99 H99 0.9300 . ?
C100 C101 1.371(4) . ?
C101 C102 1.400(4) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C104 1.508(4) . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C105 C106 1.507(4) . ?
C105 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C106 H10J 0.9600 . ?
C107 C108 1.506(4) . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C108 H10M 0.9600 . ?
C108 H10N 0.9600 . ?
C108 H10O 0.9600 . ?
C109 C110 1.515(5) . ?
C109 H10P 0.9700 . ?
C109 H10Q 0.9700 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 C112 1.503(4) . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C113 C114 1.504(4) . ?
C113 H11I 0.9700 . ?
C113 H11J 0.9700 . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C114 H11M 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 111.4(3) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C4 112.1(3) . . ?
O1 C3 C2 111.8(3) . . ?
C4 C3 C2 113.5(3) . . ?
O1 C3 H3 106.3 . . ?
C4 C3 H3 106.3 . . ?
C2 C3 H3 106.3 . . ?
C5 C4 C9 116.9(3) . . ?
C5 C4 C3 121.1(3) . . ?
C9 C4 C3 122.0(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
C12 O2 H2 109.5 . . ?
C11 C10 H10R 109.5 . . ?
C11 C10 H10S 109.5 . . ?
H10R C10 H10S 109.5 . . ?
C11 C10 H10T 109.5 . . ?
H10R C10 H10T 109.5 . . ?
H10S C10 H10T 109.5 . . ?
C10 C11 C12 114.0(3) . . ?
C10 C11 H11N 108.8 . . ?
C12 C11 H11N 108.8 . . ?
C10 C11 H11O 108.8 . . ?
C12 C11 H11O 108.8 . . ?
H11N C11 H11O 107.7 . . ?
O2 C12 C13 113.5(2) . . ?
O2 C12 C11 106.7(2) . . ?
C13 C12 C11 110.4(2) . . ?
O2 C12 H12 108.7 . . ?
C13 C12 H12 108.7 . . ?
C11 C12 H12 108.7 . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C12 121.7(3) . . ?
C18 C13 C12 119.9(3) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C30 O3 C53 120.05(19) . . ?
C32 O4 C55 117.2(2) . . ?
C36 O5 C57 118.28(18) . . ?
C38 O6 C59 118.5(2) . . ?
C42 O7 C61 119.1(2) . . ?
C44 O8 C63 117.4(2) . . ?
C48 O9 C65 118.2(2) . . ?
C50 O10 C67 118.7(2) . . ?
C29 C19 C20 109.31(18) . . ?
C29 C19 C27 111.1(2) . . ?
C20 C19 C27 110.01(19) . . ?
C29 C19 C28 110.43(18) . . ?
C20 C19 C28 107.9(2) . . ?
C27 C19 C28 108.03(19) . . ?
C21 C20 C19 110.54(18) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C20 110.62(18) . . ?
C26 C21 C35 109.8(2) . . ?
C20 C21 C35 109.81(18) . . ?
C26 C21 C22 107.31(18) . . ?
C20 C21 C22 107.66(19) . . ?
C35 C21 C22 111.55(19) . . ?
C21 C22 C23 112.45(19) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C41 C23 C24 108.77(19) . . ?
C41 C23 C27 111.3(2) . . ?
C24 C23 C27 109.92(19) . . ?
C41 C23 C22 110.93(19) . . ?
C24 C23 C22 107.9(2) . . ?
C27 C23 C22 108.02(18) . . ?
C23 C24 C25 110.73(19) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C47 C25 C28 111.20(18) . . ?
C47 C25 C24 110.70(18) . . ?
C28 C25 C24 107.9(2) . . ?
C47 C25 C26 110.0(2) . . ?
C28 C25 C26 107.46(18) . . ?
C24 C25 C26 109.55(18) . . ?
C21 C26 C25 111.2(2) . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C19 C27 C23 110.1(2) . . ?
C19 C27 H27A 109.6 . . ?
C23 C27 H27A 109.6 . . ?
C19 C27 H27B 109.6 . . ?
C23 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C25 C28 C19 113.04(18) . . ?
C25 C28 H28A 109.0 . . ?
C19 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
C19 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C34 C29 C30 115.5(2) . . ?
C34 C29 C19 122.4(2) . . ?
C30 C29 C19 122.1(2) . . ?
O3 C30 C31 121.7(2) . . ?
O3 C30 C29 116.5(2) . . ?
C31 C30 C29 121.7(2) . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 O4 124.6(2) . . ?
C33 C32 C31 120.3(2) . . ?
O4 C32 C31 115.1(2) . . ?
C32 C33 C34 118.6(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C29 C34 C33 123.8(2) . . ?
C29 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C40 C35 C36 115.7(2) . . ?
C40 C35 C21 123.1(2) . . ?
C36 C35 C21 121.2(2) . . ?
O5 C36 C37 121.3(2) . . ?
O5 C36 C35 117.5(2) . . ?
C37 C36 C35 121.2(2) . . ?
C36 C37 C38 121.0(2) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
O6 C38 C39 125.7(2) . . ?
O6 C38 C37 114.7(2) . . ?
C39 C38 C37 119.7(2) . . ?
C38 C39 C40 118.5(2) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C35 C40 C39 123.9(2) . . ?
C35 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C46 C41 C42 115.1(2) . . ?
C46 C41 C23 122.2(2) . . ?
C42 C41 C23 122.7(2) . . ?
O7 C42 C43 121.6(2) . . ?
O7 C42 C41 117.0(2) . . ?
C43 C42 C41 121.3(2) . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
O8 C44 C45 125.1(3) . . ?
O8 C44 C43 115.7(2) . . ?
C45 C44 C43 119.3(3) . . ?
C44 C45 C46 118.9(2) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C41 C46 C45 124.4(2) . . ?
C41 C46 H46 117.8 . . ?
C45 C46 H46 117.8 . . ?
C52 C47 C48 115.1(2) . . ?
C52 C47 C25 122.1(2) . . ?
C48 C47 C25 122.7(2) . . ?
O9 C48 C49 121.5(2) . . ?
O9 C48 C47 117.1(2) . . ?
C49 C48 C47 121.4(2) . . ?
C48 C49 C50 121.1(2) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
O10 C50 C51 125.7(2) . . ?
O10 C50 C49 114.4(2) . . ?
C51 C50 C49 119.9(2) . . ?
C50 C51 C52 117.9(2) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C47 C52 C51 124.5(2) . . ?
C47 C52 H52 117.7 . . ?
C51 C52 H52 117.7 . . ?
O3 C53 C54 106.8(2) . . ?
O3 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O3 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 C56 106.9(2) . . ?
O4 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
O4 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C57 C58 107.0(2) . . ?
O5 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O5 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O6 C59 C60 107.1(3) . . ?
O6 C59 H59A 110.3 . . ?
C60 C59 H59A 110.3 . . ?
O6 C59 H59B 110.3 . . ?
C60 C59 H59B 110.3 . . ?
H59A C59 H59B 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C61 C62 106.4(2) . . ?
O7 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O7 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O8 C63 C64 107.9(3) . . ?
O8 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O8 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O9 C65 C66 108.9(3) . . ?
O9 C65 H65A 109.9 . . ?
C66 C65 H65A 109.9 . . ?
O9 C65 H65B 109.9 . . ?
C66 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O10 C67 C68 106.5(3) . . ?
O10 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O10 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C80 O11 C103 118.94(19) . . ?
C82 O12 C105 117.6(2) . . ?
C86 O13 C107 118.7(2) . . ?
C88 O14 C109 118.2(2) . . ?
C98 O15 C01O 119.1(2) . . ?
C100 O16 C01U 117.5(2) . . ?
C92 O17 C111 120.06(19) . . ?
C94 O18 C113 117.2(2) . . ?
O15 C01O C02A 105.8(2) . . ?
O15 C01O H01A 110.6 . . ?
C02A C01O H01A 110.6 . . ?
O15 C01O H01B 110.6 . . ?
C02A C01O H01B 110.6 . . ?
H01A C01O H01B 108.7 . . ?
O16 C01U C02F 107.8(3) . . ?
O16 C01U H01C 110.1 . . ?
C02F C01U H01C 110.1 . . ?
O16 C01U H01D 110.1 . . ?
C02F C01U H01D 110.1 . . ?
H01C C01U H01D 108.5 . . ?
C01O C02A H02A 109.5 . . ?
C01O C02A H02B 109.5 . . ?
H02A C02A H02B 109.5 . . ?
C01O C02A H02C 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C01U C02F H02D 109.5 . . ?
C01U C02F H02E 109.5 . . ?
H02D C02F H02E 109.5 . . ?
C01U C02F H02F 109.5 . . ?
H02D C02F H02F 109.5 . . ?
H02E C02F H02F 109.5 . . ?
C78 C69 C79 112.30(19) . . ?
C78 C69 C70 107.91(18) . . ?
C79 C69 C70 109.85(19) . . ?
C78 C69 C77 107.83(19) . . ?
C79 C69 C77 109.06(18) . . ?
C70 C69 C77 109.86(18) . . ?
C69 C70 C71 110.8(2) . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C85 C71 C76 111.91(18) . . ?
C85 C71 C72 111.03(18) . . ?
C76 C71 C72 107.9(2) . . ?
C85 C71 C70 108.7(2) . . ?
C76 C71 C70 109.98(18) . . ?
C72 C71 C70 107.17(17) . . ?
C71 C72 C73 113.02(18) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C91 C73 C77 109.24(18) . . ?
C91 C73 C72 110.15(18) . . ?
C77 C73 C72 108.07(19) . . ?
C91 C73 C74 112.0(2) . . ?
C77 C73 C74 109.35(18) . . ?
C72 C73 C74 107.97(19) . . ?
C75 C74 C73 110.68(19) . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C97 C75 C76 109.53(19) . . ?
C97 C75 C74 111.2(2) . . ?
C76 C75 C74 109.53(18) . . ?
C97 C75 C78 110.84(19) . . ?
C76 C75 C78 107.8(2) . . ?
C74 C75 C78 107.89(18) . . ?
C71 C76 C75 111.02(18) . . ?
C71 C76 H76A 109.4 . . ?
C75 C76 H76A 109.4 . . ?
C71 C76 H76B 109.4 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C73 C77 C69 110.79(18) . . ?
C73 C77 H77A 109.5 . . ?
C69 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C69 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C69 C78 C75 112.70(18) . . ?
C69 C78 H78A 109.1 . . ?
C75 C78 H78A 109.1 . . ?
C69 C78 H78B 109.1 . . ?
C75 C78 H78B 109.1 . . ?
H78A C78 H78B 107.8 . . ?
C84 C79 C80 115.2(2) . . ?
C84 C79 C69 122.7(2) . . ?
C80 C79 C69 122.0(2) . . ?
O11 C80 C81 121.0(2) . . ?
O11 C80 C79 117.0(2) . . ?
C81 C80 C79 122.0(2) . . ?
C80 C81 C82 119.9(2) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
O12 C82 C83 125.5(2) . . ?
O12 C82 C81 114.0(2) . . ?
C83 C82 C81 120.4(2) . . ?
C82 C83 C84 118.4(2) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 H83 120.8 . . ?
C83 C84 C79 123.9(2) . . ?
C83 C84 H84 118.0 . . ?
C79 C84 H84 118.0 . . ?
C90 C85 C86 115.5(2) . . ?
C90 C85 C71 122.5(2) . . ?
C86 C85 C71 121.9(2) . . ?
O13 C86 C87 121.4(2) . . ?
O13 C86 C85 117.6(2) . . ?
C87 C86 C85 121.0(2) . . ?
C86 C87 C88 120.7(2) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
O14 C88 C89 125.6(2) . . ?
O14 C88 C87 114.4(2) . . ?
C89 C88 C87 120.0(2) . . ?
C88 C89 C90 118.2(2) . . ?
C88 C89 H89 120.9 . . ?
C90 C89 H89 120.9 . . ?
C85 C90 C89 124.6(2) . . ?
C85 C90 H90 117.7 . . ?
C89 C90 H90 117.7 . . ?
C96 C91 C92 115.7(2) . . ?
C96 C91 C73 122.5(2) . . ?
C92 C91 C73 121.9(2) . . ?
O17 C92 C93 122.3(2) . . ?
O17 C92 C91 116.2(2) . . ?
C93 C92 C91 121.5(2) . . ?
C92 C93 C94 120.2(2) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
O18 C94 C95 124.4(2) . . ?
O18 C94 C93 115.3(2) . . ?
C95 C94 C93 120.3(2) . . ?
C94 C95 C96 117.9(2) . . ?
C94 C95 H95 121.0 . . ?
C96 C95 H95 121.0 . . ?
C91 C96 C95 124.4(2) . . ?
C91 C96 H96 117.8 . . ?
C95 C96 H96 117.8 . . ?
C102 C97 C98 114.9(2) . . ?
C102 C97 C75 122.3(2) . . ?
C98 C97 C75 122.7(2) . . ?
O15 C98 C99 121.7(2) . . ?
O15 C98 C97 116.5(2) . . ?
C99 C98 C97 121.8(2) . . ?
C98 C99 C100 120.5(3) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 H99 119.8 . . ?
C101 C100 O16 124.6(3) . . ?
C101 C100 C99 119.9(3) . . ?
O16 C100 C99 115.5(3) . . ?
C100 C101 C102 118.7(2) . . ?
C100 C101 H101 120.6 . . ?
C102 C101 H101 120.6 . . ?
C97 C102 C101 124.1(2) . . ?
C97 C102 H102 117.9 . . ?
C101 C102 H102 117.9 . . ?
O11 C103 C104 106.7(2) . . ?
O11 C103 H10A 110.4 . . ?
C104 C103 H10A 110.4 . . ?
O11 C103 H10B 110.4 . . ?
C104 C103 H10B 110.4 . . ?
H10A C103 H10B 108.6 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
O12 C105 C106 107.2(3) . . ?
O12 C105 H10F 110.3 . . ?
C106 C105 H10F 110.3 . . ?
O12 C105 H10G 110.3 . . ?
C106 C105 H10G 110.3 . . ?
H10F C105 H10G 108.5 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
O13 C107 C108 106.8(2) . . ?
O13 C107 H10K 110.4 . . ?
C108 C107 H10K 110.4 . . ?
O13 C107 H10L 110.4 . . ?
C108 C107 H10L 110.4 . . ?
H10K C107 H10L 108.6 . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
O14 C109 C110 106.2(3) . . ?
O14 C109 H10P 110.5 . . ?
C110 C109 H10P 110.5 . . ?
O14 C109 H10Q 110.5 . . ?
C110 C109 H10Q 110.5 . . ?
H10P C109 H10Q 108.7 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O17 C111 C112 106.6(2) . . ?
O17 C111 H11D 110.4 . . ?
C112 C111 H11D 110.4 . . ?
O17 C111 H11E 110.4 . . ?
C112 C111 H11E 110.4 . . ?
H11D C111 H11E 108.6 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
O18 C113 C114 107.0(3) . . ?
O18 C113 H11I 110.3 . . ?
C114 C113 H11I 110.3 . . ?
O18 C113 H11J 110.3 . . ?
C114 C113 H11J 110.3 . . ?
H11I C113 H11J 108.6 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 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
C1 C2 C3 O1 54.2(4) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
O1 C3 C4 C5 -19.1(4) . . . . ?
C2 C3 C4 C5 -146.9(3) . . . . ?
O1 C3 C4 C9 163.1(3) . . . . ?
C2 C3 C4 C9 35.3(4) . . . . ?
C9 C4 C5 C6 1.4(5) . . . . ?
C3 C4 C5 C6 -176.5(3) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C8 1.4(7) . . . . ?
C6 C7 C8 C9 -1.9(8) . . . . ?
C7 C8 C9 C4 2.2(8) . . . . ?
C5 C4 C9 C8 -1.9(6) . . . . ?
C3 C4 C9 C8 176.0(4) . . . . ?
C10 C11 C12 O2 65.1(3) . . . . ?
C10 C11 C12 C13 -171.1(2) . . . . ?
O2 C12 C13 C14 15.0(4) . . . . ?
C11 C12 C13 C14 -104.8(3) . . . . ?
O2 C12 C13 C18 -168.1(3) . . . . ?
C11 C12 C13 C18 72.1(3) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C15 176.9(3) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C12 C13 C18 C17 -176.5(3) . . . . ?
C29 C19 C20 C21 177.5(2) . . . . ?
C27 C19 C20 C21 -60.2(3) . . . . ?
C28 C19 C20 C21 57.4(2) . . . . ?
C19 C20 C21 C26 -58.2(3) . . . . ?
C19 C20 C21 C35 -179.6(2) . . . . ?
C19 C20 C21 C22 58.8(2) . . . . ?
C26 C21 C22 C23 59.6(2) . . . . ?
C20 C21 C22 C23 -59.5(2) . . . . ?
C35 C21 C22 C23 179.98(19) . . . . ?
C21 C22 C23 C41 -178.57(19) . . . . ?
C21 C22 C23 C24 -59.5(2) . . . . ?
C21 C22 C23 C27 59.2(3) . . . . ?
C41 C23 C24 C25 178.39(18) . . . . ?
C27 C23 C24 C25 -59.6(2) . . . . ?
C22 C23 C24 C25 58.0(2) . . . . ?
C23 C24 C25 C47 179.62(18) . . . . ?
C23 C24 C25 C28 57.8(2) . . . . ?
C23 C24 C25 C26 -58.9(2) . . . . ?
C20 C21 C26 C25 58.4(2) . . . . ?
C35 C21 C26 C25 179.79(18) . . . . ?
C22 C21 C26 C25 -58.8(2) . . . . ?
C47 C25 C26 C21 -178.46(18) . . . . ?
C28 C25 C26 C21 -57.3(2) . . . . ?
C24 C25 C26 C21 59.6(2) . . . . ?
C29 C19 C27 C23 -179.30(18) . . . . ?
C20 C19 C27 C23 59.5(2) . . . . ?
C28 C19 C27 C23 -58.0(2) . . . . ?
C41 C23 C27 C19 -179.88(19) . . . . ?
C24 C23 C27 C19 59.6(2) . . . . ?
C22 C23 C27 C19 -57.9(2) . . . . ?
C47 C25 C28 C19 179.68(19) . . . . ?
C24 C25 C28 C19 -58.8(2) . . . . ?
C26 C25 C28 C19 59.3(3) . . . . ?
C29 C19 C28 C25 -179.14(18) . . . . ?
C20 C19 C28 C25 -59.7(2) . . . . ?
C27 C19 C28 C25 59.2(2) . . . . ?
C20 C19 C29 C34 -116.9(2) . . . . ?
C27 C19 C29 C34 121.5(2) . . . . ?
C28 C19 C29 C34 1.7(3) . . . . ?
C20 C19 C29 C30 60.5(3) . . . . ?
C27 C19 C29 C30 -61.0(3) . . . . ?
C28 C19 C29 C30 179.1(2) . . . . ?
C53 O3 C30 C31 -3.4(4) . . . . ?
C53 O3 C30 C29 175.5(2) . . . . ?
C34 C29 C30 O3 -179.1(2) . . . . ?
C19 C29 C30 O3 3.2(3) . . . . ?
C34 C29 C30 C31 -0.2(4) . . . . ?
C19 C29 C30 C31 -177.9(2) . . . . ?
O3 C30 C31 C32 178.2(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C55 O4 C32 C33 9.1(4) . . . . ?
C55 O4 C32 C31 -172.1(2) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C30 C31 C32 O4 -178.2(2) . . . . ?
O4 C32 C33 C34 179.0(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C30 C29 C34 C33 1.2(4) . . . . ?
C19 C29 C34 C33 178.8(2) . . . . ?
C32 C33 C34 C29 -1.2(4) . . . . ?
C26 C21 C35 C40 118.8(2) . . . . ?
C20 C21 C35 C40 -119.3(2) . . . . ?
C22 C21 C35 C40 0.0(3) . . . . ?
C26 C21 C35 C36 -62.7(3) . . . . ?
C20 C21 C35 C36 59.2(3) . . . . ?
C22 C21 C35 C36 178.4(2) . . . . ?
C57 O5 C36 C37 17.0(4) . . . . ?
C57 O5 C36 C35 -163.3(2) . . . . ?
C40 C35 C36 O5 -179.6(2) . . . . ?
C21 C35 C36 O5 1.8(3) . . . . ?
C40 C35 C36 C37 0.2(4) . . . . ?
C21 C35 C36 C37 -178.4(2) . . . . ?
O5 C36 C37 C38 179.7(2) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C59 O6 C38 C39 -9.4(4) . . . . ?
C59 O6 C38 C37 170.8(3) . . . . ?
C36 C37 C38 O6 179.5(2) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
O6 C38 C39 C40 -179.4(2) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C36 C35 C40 C39 -0.1(4) . . . . ?
C21 C35 C40 C39 178.5(2) . . . . ?
C38 C39 C40 C35 -0.2(4) . . . . ?
C24 C23 C41 C46 -115.2(3) . . . . ?
C27 C23 C41 C46 123.6(2) . . . . ?
C22 C23 C41 C46 3.3(3) . . . . ?
C24 C23 C41 C42 63.4(3) . . . . ?
C27 C23 C41 C42 -57.9(3) . . . . ?
C22 C23 C41 C42 -178.1(2) . . . . ?
C61 O7 C42 C43 -10.2(4) . . . . ?
C61 O7 C42 C41 171.7(3) . . . . ?
C46 C41 C42 O7 -179.8(2) . . . . ?
C23 C41 C42 O7 1.6(4) . . . . ?
C46 C41 C42 C43 2.1(4) . . . . ?
C23 C41 C42 C43 -176.5(3) . . . . ?
O7 C42 C43 C44 -179.7(3) . . . . ?
C41 C42 C43 C44 -1.7(5) . . . . ?
C63 O8 C44 C45 2.3(5) . . . . ?
C63 O8 C44 C43 -177.4(3) . . . . ?
C42 C43 C44 O8 -180.0(3) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
O8 C44 C45 C46 -179.2(3) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C42 C41 C46 C45 -1.3(4) . . . . ?
C23 C41 C46 C45 177.3(3) . . . . ?
C44 C45 C46 C41 0.1(4) . . . . ?
C28 C25 C47 C52 -2.9(3) . . . . ?
C24 C25 C47 C52 -122.8(2) . . . . ?
C26 C25 C47 C52 116.0(2) . . . . ?
C28 C25 C47 C48 178.9(2) . . . . ?
C24 C25 C47 C48 59.0(3) . . . . ?
C26 C25 C47 C48 -62.2(3) . . . . ?
C65 O9 C48 C49 -2.7(4) . . . . ?
C65 O9 C48 C47 176.7(2) . . . . ?
C52 C47 C48 O9 -179.2(2) . . . . ?
C25 C47 C48 O9 -0.9(4) . . . . ?
C52 C47 C48 C49 0.3(4) . . . . ?
C25 C47 C48 C49 178.5(2) . . . . ?
O9 C48 C49 C50 177.9(2) . . . . ?
C47 C48 C49 C50 -1.5(4) . . . . ?
C67 O10 C50 C51 -2.2(4) . . . . ?
C67 O10 C50 C49 177.8(3) . . . . ?
C48 C49 C50 O10 -177.9(2) . . . . ?
C48 C49 C50 C51 2.1(4) . . . . ?
O10 C50 C51 C52 178.7(3) . . . . ?
C49 C50 C51 C52 -1.3(4) . . . . ?
C48 C47 C52 C51 0.5(4) . . . . ?
C25 C47 C52 C51 -177.8(2) . . . . ?
C50 C51 C52 C47 0.0(4) . . . . ?
C30 O3 C53 C54 -168.8(2) . . . . ?
C32 O4 C55 C56 178.6(2) . . . . ?
C36 O5 C57 C58 172.7(2) . . . . ?
C38 O6 C59 C60 -175.7(3) . . . . ?
C42 O7 C61 C62 -170.4(3) . . . . ?
C44 O8 C63 C64 177.4(3) . . . . ?
C48 O9 C65 C66 -177.4(3) . . . . ?
C50 O10 C67 C68 -179.6(3) . . . . ?
C98 O15 C01O C02A 171.1(3) . . . . ?
C100 O16 C01U C02F -172.8(3) . . . . ?
C78 C69 C70 C71 58.0(2) . . . . ?
C79 C69 C70 C71 -179.30(18) . . . . ?
C77 C69 C70 C71 -59.3(2) . . . . ?
C69 C70 C71 C85 178.57(17) . . . . ?
C69 C70 C71 C76 -58.6(2) . . . . ?
C69 C70 C71 C72 58.5(2) . . . . ?
C85 C71 C72 C73 -178.30(19) . . . . ?
C76 C71 C72 C73 58.7(2) . . . . ?
C70 C71 C72 C73 -59.7(3) . . . . ?
C71 C72 C73 C91 178.79(18) . . . . ?
C71 C72 C73 C77 59.5(2) . . . . ?
C71 C72 C73 C74 -58.7(2) . . . . ?
C91 C73 C74 C75 179.18(18) . . . . ?
C77 C73 C74 C75 -59.6(2) . . . . ?
C72 C73 C74 C75 57.8(2) . . . . ?
C73 C74 C75 C97 179.62(18) . . . . ?
C73 C74 C75 C76 -59.2(2) . . . . ?
C73 C74 C75 C78 57.9(2) . . . . ?
C85 C71 C76 C75 179.52(18) . . . . ?
C72 C71 C76 C75 -58.0(2) . . . . ?
C70 C71 C76 C75 58.6(2) . . . . ?
C97 C75 C76 C71 -178.35(18) . . . . ?
C74 C75 C76 C71 59.5(2) . . . . ?
C78 C75 C76 C71 -57.7(2) . . . . ?
C91 C73 C77 C69 -177.2(2) . . . . ?
C72 C73 C77 C69 -57.4(2) . . . . ?
C74 C73 C77 C69 59.9(3) . . . . ?
C78 C69 C77 C73 -58.8(2) . . . . ?
C79 C69 C77 C73 179.0(2) . . . . ?
C70 C69 C77 C73 58.6(3) . . . . ?
C79 C69 C78 C75 179.25(19) . . . . ?
C70 C69 C78 C75 -59.5(2) . . . . ?
C77 C69 C78 C75 59.1(2) . . . . ?
C97 C75 C78 C69 179.19(19) . . . . ?
C76 C75 C78 C69 59.3(2) . . . . ?
C74 C75 C78 C69 -58.9(3) . . . . ?
C78 C69 C79 C84 2.8(3) . . . . ?
C70 C69 C79 C84 -117.3(2) . . . . ?
C77 C69 C79 C84 122.2(2) . . . . ?
C78 C69 C79 C80 -176.1(2) . . . . ?
C70 C69 C79 C80 63.9(3) . . . . ?
C77 C69 C79 C80 -56.6(3) . . . . ?
C103 O11 C80 C81 -15.3(4) . . . . ?
C103 O11 C80 C79 165.4(2) . . . . ?
C84 C79 C80 O11 176.6(2) . . . . ?
C69 C79 C80 O11 -4.5(3) . . . . ?
C84 C79 C80 C81 -2.7(4) . . . . ?
C69 C79 C80 C81 176.2(2) . . . . ?
O11 C80 C81 C82 -178.3(2) . . . . ?
C79 C80 C81 C82 1.0(4) . . . . ?
C105 O12 C82 C83 4.8(4) . . . . ?
C105 O12 C82 C81 -174.9(3) . . . . ?
C80 C81 C82 O12 -179.0(2) . . . . ?
C80 C81 C82 C83 1.3(4) . . . . ?
O12 C82 C83 C84 178.7(2) . . . . ?
C81 C82 C83 C84 -1.6(4) . . . . ?
C82 C83 C84 C79 -0.3(4) . . . . ?
C80 C79 C84 C83 2.3(4) . . . . ?
C69 C79 C84 C83 -176.6(2) . . . . ?
C76 C71 C85 C90 124.1(2) . . . . ?
C72 C71 C85 C90 3.4(3) . . . . ?
C70 C71 C85 C90 -114.2(2) . . . . ?
C76 C71 C85 C86 -59.2(3) . . . . ?
C72 C71 C85 C86 -179.9(2) . . . . ?
C70 C71 C85 C86 62.5(3) . . . . ?
C107 O13 C86 C87 3.9(4) . . . . ?
C107 O13 C86 C85 -175.2(2) . . . . ?
C90 C85 C86 O13 -178.8(2) . . . . ?
C71 C85 C86 O13 4.3(3) . . . . ?
C90 C85 C86 C87 2.1(4) . . . . ?
C71 C85 C86 C87 -174.9(2) . . . . ?
O13 C86 C87 C88 -180.0(3) . . . . ?
C85 C86 C87 C88 -0.9(4) . . . . ?
C109 O14 C88 C89 -4.7(4) . . . . ?
C109 O14 C88 C87 176.8(3) . . . . ?
C86 C87 C88 O14 177.8(3) . . . . ?
C86 C87 C88 C89 -0.8(4) . . . . ?
O14 C88 C89 C90 -177.3(3) . . . . ?
C87 C88 C89 C90 1.1(4) . . . . ?
C86 C85 C90 C89 -1.8(4) . . . . ?
C71 C85 C90 C89 175.2(2) . . . . ?
C88 C89 C90 C85 0.2(4) . . . . ?
C77 C73 C91 C96 116.7(2) . . . . ?
C72 C73 C91 C96 -1.8(3) . . . . ?
C74 C73 C91 C96 -122.0(3) . . . . ?
C77 C73 C91 C92 -62.0(3) . . . . ?
C72 C73 C91 C92 179.4(2) . . . . ?
C74 C73 C91 C92 59.3(3) . . . . ?
C111 O17 C92 C93 4.0(4) . . . . ?
C111 O17 C92 C91 -175.6(2) . . . . ?
C96 C91 C92 O17 178.5(2) . . . . ?
C73 C91 C92 O17 -2.7(3) . . . . ?
C96 C91 C92 C93 -1.1(4) . . . . ?
C73 C91 C92 C93 177.7(2) . . . . ?
O17 C92 C93 C94 -178.3(2) . . . . ?
C91 C92 C93 C94 1.3(4) . . . . ?
C113 O18 C94 C95 -7.4(4) . . . . ?
C113 O18 C94 C93 173.3(2) . . . . ?
C92 C93 C94 O18 178.2(2) . . . . ?
C92 C93 C94 C95 -1.1(4) . . . . ?
O18 C94 C95 C96 -178.5(2) . . . . ?
C93 C94 C95 C96 0.7(4) . . . . ?
C92 C91 C96 C95 0.7(4) . . . . ?
C73 C91 C96 C95 -178.1(2) . . . . ?
C94 C95 C96 C91 -0.5(4) . . . . ?
C76 C75 C97 C102 113.4(3) . . . . ?
C74 C75 C97 C102 -125.4(2) . . . . ?
C78 C75 C97 C102 -5.4(3) . . . . ?
C76 C75 C97 C98 -63.6(3) . . . . ?
C74 C75 C97 C98 57.6(3) . . . . ?
C78 C75 C97 C98 177.6(2) . . . . ?
C01O O15 C98 C99 7.8(5) . . . . ?
C01O O15 C98 C97 -172.2(3) . . . . ?
C102 C97 C98 O15 -179.2(2) . . . . ?
C75 C97 C98 O15 -2.0(4) . . . . ?
C102 C97 C98 C99 0.8(4) . . . . ?
C75 C97 C98 C99 178.0(3) . . . . ?
O15 C98 C99 C100 178.6(3) . . . . ?
C97 C98 C99 C100 -1.4(5) . . . . ?
C01U O16 C100 C101 -5.3(5) . . . . ?
C01U O16 C100 C99 173.8(3) . . . . ?
C98 C99 C100 C101 1.2(5) . . . . ?
C98 C99 C100 O16 -178.0(3) . . . . ?
O16 C100 C101 C102 178.7(3) . . . . ?
C99 C100 C101 C102 -0.5(5) . . . . ?
C98 C97 C102 C101 -0.1(4) . . . . ?
C75 C97 C102 C101 -177.4(2) . . . . ?
C100 C101 C102 C97 0.0(4) . . . . ?
C80 O11 C103 C104 -174.7(2) . . . . ?
C82 O12 C105 C106 177.9(3) . . . . ?
C86 O13 C107 C108 -177.5(3) . . . . ?
C88 O14 C109 C110 -176.3(3) . . . . ?
C92 O17 C111 C112 166.7(2) . . . . ?
C94 O18 C113 C114 179.7(2) . . . . ?

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
O1 H1 O18 0.82 2.27 3.026(3) 152.7 .
O2 H2 O4 0.82 2.13 2.940(3) 169.1 .

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_59-2
_database_code_depnum_ccdc_archive 'CCDC 2126626'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C50 H64 O8), C8 H9 Cl O, C8 H7 Cl O'
_chemical_formula_sum            'C116 H144 Cl2 O18'
_chemical_formula_weight         1897.20
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4591(7)
_cell_length_b                   14.5057(5)
_cell_length_c                   15.3163(5)
_cell_angle_alpha                66.263(3)
_cell_angle_beta                 80.241(3)
_cell_angle_gamma                63.042(4)
_cell_volume                     2620.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26775
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8240
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.61339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41735
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.446
_diffrn_reflns_theta_min         3.152
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.860
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                16746
_reflns_number_total             18813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 6230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.124(14)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         18813
_refine_ls_number_restraints     2747
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0963
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²+5.6299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.2607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl2-C116
 1.75 with sigma of 0.01
 C115-C109 = C116-C115
 1.5 with sigma of 0.02
 C110-C109 = C114-C109 = C114-C113 = C113-C112 = C112-C111 = C111-C110
 1.4 with sigma of 0.01
 C102-C105 = C109-C112
 2.75 with sigma of 0.02
 O18A-C116
 2.5 with sigma of 0.02
 O18A-C115
 1.45 with sigma of 0.02
 C1B-C109
 1.5 with sigma of 0.01
 C116-C115
 1.5 with sigma of 0.02
 O18B-C116
 2.3 with sigma of 0.02
 O18A-C115 = O18B-C1B
 1.45 with sigma of 0.02
 O18B-C1B
 1.45 with sigma of 0.01
 C1B-C116
 1.5 with sigma of 0.01
 C115-C110
 2.5 with sigma of 0.02
 C111-C114
 2.75 with sigma of 0.02
 C110-C113
 2.75 with sigma of 0.02
 C111-C113
 2.5 with sigma of 0.02
 C110-C112
 2.5 with sigma of 0.02
 C114-C112
 2.5 with sigma of 0.02
 C1A-C107 = C108-C107
 1.5 with sigma of 0.02
 Cl1A-C108 = Cl1B-C1A
 1.7 with sigma of 0.02
 C1B-C110
 2.5 with sigma of 0.02
 C115-C114
 2.5 with sigma of 0.02
 C1B-C116 = C116-C115
 1.5 with sigma of 0.02
3. Restrained planarity
 C109, C110, C111, C112, C113, C114
 with sigma of 0.1
4. Rigid bond restraints
 Cl2, C116
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.00125
5. Uiso/Uaniso restraints and constraints
C9 \\sim C77 \\sim C96 \\sim C71 \\sim C85 \\sim C81 \\sim C84 \\sim C13 \\sim
C33 \\sim C65 \\sim C53 \\sim C36 \\sim C4 \\sim C55 \\sim C86 \\sim C76 \\sim
C23 \\sim C61 \\sim C2 \\sim C82 \\sim C7 \\sim C12 \\sim C31 \\sim C3 \\sim
C35 \\sim C51 \\sim C16 \\sim C91 \\sim C10 \\sim C34 \\sim C54 \\sim C64 \\sim
C57 \\sim C22 \\sim C6 \\sim C27 \\sim C72 \\sim C73 \\sim C1 \\sim C11 \\sim
C43 \\sim C101 \\sim C37 \\sim C39 \\sim C44 \\sim C58 \\sim C20 \\sim C21
\\sim C93 \\sim C59 \\sim C46 \\sim C52 \\sim C94 \\sim C38 \\sim C107 \\sim
C15 \\sim C26 \\sim C89 \\sim C45 \\sim C41 \\sim C69 \\sim C56 \\sim C32 \\sim
C97 \\sim C66 \\sim C5 \\sim C62 \\sim C79 \\sim C102 \\sim C74 \\sim C17 \\sim
C42 \\sim C83 \\sim C14 \\sim C24 \\sim C40 \\sim C95 \\sim C18 \\sim C99 \\sim
C8 \\sim C106 \\sim C75 \\sim C105 \\sim C92 \\sim C60 \\sim C19 \\sim C68
\\sim C48 \\sim C30 \\sim C100 \\sim C29 \\sim C63 \\sim C67 \\sim C80 \\sim
C87 \\sim C90 \\sim C104 \\sim C70 \\sim C25 \\sim C28 \\sim C78 \\sim C47
\\sim C88 \\sim C98 \\sim C108 \\sim C103 \\sim C49 \\sim C109 \\sim C110 \\sim
C116 \\sim C115 \\sim C113 \\sim C114 \\sim C112 \\sim C111 \\sim C50 \\sim C1A
\\sim C1B: within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 3.8A
Uanis(C115) = Uanis(C116) = Uanis(C110) = Uanis(C109) = Uanis(C111) =
Uanis(C114) = Uanis(C112) = Uanis(C113)
Uanis(C1B) = Uanis(C115) = Uanis(C116)
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(C108) = Uanis(C1A) = Uanis(C107)
6. Others
 Sof(H10F)=Sof(C108)=Sof(H10G)=Sof(H10H)=Sof(Cl1A)=1-FVAR(1)
 Sof(H107)=Sof(Cl1B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=FVAR(1)
 Sof(O18B)=Sof(H18D)=1-FVAR(2)
 Sof(O18A)=Sof(H18C)=FVAR(2)
 Sof(C1B)=Sof(H1B)=1-FVAR(3)
 Sof(C115)=Sof(H115)=FVAR(3)
7.a Riding coordinates:
 O17(H17), O18A(H18C), O18B(H18D)
7.b Ternary CH refined with riding coordinates:
 C107(H10F), C107(H107), C115(H115), C1B(H1B)
7.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C77(H77A,H77B), C65(H65A,H65B), C4(H4A,H4B), C2(H2A,H2B),
 C16(H16A,H16B), C10(H10D,H10E), C54(H54A,H54B), C6(H6A,H6B), C27(H27A,H27B),
 C37(H37A,H37B), C39(H39A,H39B), C58(H58A,H58B), C59(H59A,H59B), C52(H52A,H52B),
  C89(H89A,H89B), C69(H69A,H69B), C56(H56A,H56B), C97(H97A,H97B), C79(H79A,
 H79B), C18(H18A,H18B), C99(H99A,H99B), C60(H60A,H60B), C29(H29A,H29B),
 C67(H67A,H67B), C87(H87A,H87B), C47(H47A,H47B), C108(H10G,H10H), C49(H49A,
 H49B), C1A(H1AA,H1AB)
7.d Aromatic/amide H refined with riding coordinates:
 C85(H85), C13(H13), C33(H33), C36(H36), C23(H23), C82(H82), C12(H12),
 C35(H35), C22(H22), C72(H72), C73(H73), C43(H43), C93(H93), C46(H46), C15(H15),
  C45(H45), C66(H66), C102(H102), C83(H83), C95(H95), C8(H8), C106(H106),
 C75(H75), C105(H105), C92(H92), C63(H63), C104(H104), C25(H25), C103(H103),
 C110(H110), C113(H113), C114(H114), C112(H112), C111(H111)
7.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C17(H17A,H17B,H17C), C40(H40A,H40B,H40C), C19(H19A,H19B,
 H19C), C68(H68A,H68B,H68C), C48(H48A,H48B,H48C), C30(H30A,H30B,H30C),
 C100(H10A,H10B,H10C), C80(H80A,H80B,H80C), C90(H90A,H90B,H90C), C70(H70A,H70B,
 H70C), C28(H28A,H28B,H28C), C78(H78A,H78B,H78C), C88(H88A,H88B,H88C), C98(H98A,
 H98B,H98C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.5240(4) 0.5379(4) 0.1246(4) 0.0256(11) Uani 1 1 d . . . . .
O2 O 1.0324(4) 0.3190(5) -0.3417(4) 0.0335(12) Uani 1 1 d . . . . .
O6 O 0.6408(4) 0.6183(4) -0.4939(3) 0.0276(11) Uani 1 1 d . . . . .
O5 O 0.6216(4) 0.9794(4) -0.5791(4) 0.0311(12) Uani 1 1 d . . . . .
O15 O 0.1286(4) 0.8814(4) -0.0291(4) 0.0303(12) Uani 1 1 d . . . . .
O3 O 0.9595(5) 0.3406(5) 0.2071(4) 0.0374(13) Uani 1 1 d . . . . .
O9 O 0.7424(4) 0.6995(5) 0.1267(4) 0.0386(14) Uani 1 1 d . . . . .
O16 O 0.0294(5) 0.7383(5) -0.2062(4) 0.0408(14) Uani 1 1 d . . . . .
O1 O 1.1373(5) -0.0052(5) -0.4112(5) 0.0425(15) Uani 1 1 d . . . . .
C9 C 0.8780(5) 0.3134(6) -0.1819(5) 0.0216(10) Uani 1 1 d . U . . .
H9A H 0.941546 0.323492 -0.197010 0.026 Uiso 1 1 calc R U . . .
H9B H 0.894901 0.238521 -0.135534 0.026 Uiso 1 1 calc R U . . .
C77 C 0.6123(6) 0.4467(6) 0.1122(5) 0.0299(13) Uani 1 1 d . U . . .
H77A H 0.661580 0.411544 0.164300 0.036 Uiso 1 1 calc R U . . .
H77B H 0.646030 0.471897 0.052857 0.036 Uiso 1 1 calc R U . . .
O11 O 0.3582(4) 0.4510(4) 0.4901(3) 0.0305(12) Uani 1 1 d . . . . .
O4 O 0.8688(4) 0.1959(4) 0.0251(3) 0.0292(12) Uani 1 1 d . . . . .
C96 C 0.3440(5) 0.3775(6) 0.4653(5) 0.0226(11) Uani 1 1 d . U . . .
C71 C 0.4505(5) 0.6914(6) 0.1765(5) 0.0230(11) Uani 1 1 d . U . . .
C85 C 0.0738(6) 0.8078(6) -0.1149(5) 0.0303(13) Uani 1 1 d . U . . .
H85 H 0.049755 0.876420 -0.165138 0.036 Uiso 1 1 calc R U . . .
C81 C 0.1514(5) 0.6937(6) 0.0455(5) 0.0227(11) Uani 1 1 d . U . . .
O14 O -0.1378(5) 1.0768(6) 0.4138(5) 0.0513(18) Uani 1 1 d . . . . .
C84 C 0.0673(6) 0.7190(7) -0.1211(5) 0.0307(13) Uani 1 1 d . U . . .
C13 C 0.9668(6) 0.0710(6) -0.3455(5) 0.0287(13) Uani 1 1 d . U . . .
H13 H 0.950191 0.016021 -0.345380 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6287(5) 0.8017(6) -0.5352(5) 0.0236(12) Uani 1 1 d . U . . .
H33 H 0.599443 0.825414 -0.594290 0.028 Uiso 1 1 calc R U . . .
C65 C 0.8052(5) 0.4478(6) -0.3473(5) 0.0222(10) Uani 1 1 d . U . . .
H65A H 0.867851 0.459435 -0.364295 0.027 Uiso 1 1 calc R U . . .
H65B H 0.776892 0.456473 -0.404655 0.027 Uiso 1 1 calc R U . . .
C53 C 0.1982(5) 0.6795(5) 0.1359(5) 0.0198(10) Uani 1 1 d . U . . .
O17 O 0.6043(5) 0.0120(6) 0.2218(4) 0.0522(17) Uani 1 1 d . . . . .
H17 H 0.605500 0.011315 0.275376 0.078 Uiso 1 1 d R U . . .
C36 C 0.7142(5) 0.7304(6) -0.3600(5) 0.0248(12) Uani 1 1 d . U . . .
H36 H 0.742956 0.707517 -0.300868 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6978(5) 0.3816(6) -0.1141(5) 0.0215(10) Uani 1 1 d . U . . .
H4A H 0.713141 0.307140 -0.067624 0.026 Uiso 1 1 calc R U . . .
H4B H 0.648455 0.434495 -0.086391 0.026 Uiso 1 1 calc R U . . .
C55 C 0.2736(5) 0.5412(5) 0.3035(5) 0.0202(10) Uani 1 1 d . U . . .
O12 O 0.3805(5) 0.0910(4) 0.5652(4) 0.0389(14) Uani 1 1 d . . . . .
C86 C 0.1163(6) 0.7953(6) -0.0337(5) 0.0278(12) Uani 1 1 d . U . . .
O7 O 0.2599(5) 0.3687(5) -0.1189(5) 0.0489(16) Uani 1 1 d . . . . .
O8 O 0.4729(4) 0.5342(5) -0.1262(4) 0.0386(14) Uani 1 1 d . . . . .
C76 C 0.5374(6) 0.6168(6) 0.1424(5) 0.0237(11) Uani 1 1 d . U . . .
C23 C 0.8912(6) 0.4637(6) 0.0446(5) 0.0274(12) Uani 1 1 d . U . . .
H23 H 0.896174 0.524235 0.047328 0.033 Uiso 1 1 calc R U . . .
C61 C 0.0873(5) 0.8335(6) 0.3123(5) 0.0240(11) Uani 1 1 d . U . . .
C2 C 0.6254(5) 0.5155(6) -0.2806(5) 0.0230(10) Uani 1 1 d . U . . .
H2A H 0.574906 0.570584 -0.255523 0.028 Uiso 1 1 calc R U . . .
H2B H 0.595374 0.524424 -0.337086 0.028 Uiso 1 1 calc R U . . .
O13 O -0.0288(4) 0.7512(5) 0.3463(5) 0.0434(16) Uani 1 1 d . . . . .
C82 C 0.1390(5) 0.6091(6) 0.0358(5) 0.0237(11) Uani 1 1 d . U . . .
H82 H 0.158757 0.541509 0.087311 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8327(5) 0.3277(6) -0.2732(5) 0.0213(10) Uani 1 1 d . U . . .
C12 C 0.8958(6) 0.1545(6) -0.3141(5) 0.0248(11) Uani 1 1 d . U . . .
H12 H 0.832152 0.152931 -0.293134 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6993(5) 0.6534(6) -0.3798(4) 0.0210(11) Uani 1 1 d . U . . .
C3 C 0.6498(5) 0.3982(6) -0.2055(5) 0.0211(10) Uani 1 1 d . U . . .
C35 C 0.6892(6) 0.8404(6) -0.4224(5) 0.0273(13) Uani 1 1 d . U . . .
H35 H 0.701027 0.888570 -0.404866 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3489(5) 0.6761(5) 0.2020(4) 0.0196(10) Uani 1 1 d . U . . .
C16 C 1.1245(6) 0.3292(7) -0.3859(6) 0.0342(15) Uani 1 1 d . U . . .
H16A H 1.128683 0.332811 -0.450987 0.041 Uiso 1 1 calc R U . . .
H16B H 1.185904 0.266558 -0.350656 0.041 Uiso 1 1 calc R U . . .
C91 C 0.3000(5) 0.4204(6) 0.3733(5) 0.0236(11) Uani 1 1 d . U . . .
C10 C 0.7303(5) 0.3132(6) -0.2463(5) 0.0217(10) Uani 1 1 d . U . . .
H10D H 0.701102 0.320658 -0.302679 0.026 Uiso 1 1 calc R U . . .
H10E H 0.745670 0.238736 -0.199672 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6467(5) 0.8758(6) -0.5106(5) 0.0255(13) Uani 1 1 d . U . . .
C54 C 0.2260(5) 0.5610(6) 0.2108(5) 0.0214(10) Uani 1 1 d . U . . .
H54A H 0.275113 0.507493 0.183575 0.026 Uiso 1 1 calc R U . . .
H54B H 0.163900 0.548258 0.226315 0.026 Uiso 1 1 calc R U . . .
C64 C -0.0601(6) 0.9992(7) 0.3810(6) 0.0342(14) Uani 1 1 d . U . . .
C57 C 0.1667(5) 0.7466(6) 0.2719(5) 0.0204(10) Uani 1 1 d . U . . .
C22 C 0.8529(5) 0.4718(6) -0.0378(5) 0.0228(11) Uani 1 1 d . U . . .
H22 H 0.831449 0.539756 -0.088896 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7725(5) 0.5161(5) -0.2152(4) 0.0189(10) Uani 1 1 d . U . . .
H6A H 0.834840 0.528419 -0.230455 0.023 Uiso 1 1 calc R U . . .
H6B H 0.723158 0.570615 -0.189135 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8922(7) 0.0954(7) 0.1075(6) 0.0356(15) Uani 1 1 d . U . . .
H27A H 0.849050 0.111169 0.160189 0.043 Uiso 1 1 calc R U . . .
H27B H 0.964362 0.062885 0.126532 0.043 Uiso 1 1 calc R U . . .
C72 C 0.4654(5) 0.7721(6) 0.1892(5) 0.0244(11) Uani 1 1 d . U . . .
H72 H 0.409415 0.823741 0.209477 0.029 Uiso 1 1 calc R U . . .
C73 C 0.5605(6) 0.7818(7) 0.1736(5) 0.0302(12) Uani 1 1 d . U . . .
H73 H 0.566616 0.838553 0.182380 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7262(5) 0.5354(5) -0.3081(4) 0.0200(10) Uani 1 1 d . U . . .
C11 C 0.9127(5) 0.2393(6) -0.3118(5) 0.0248(11) Uani 1 1 d . U . . .
C43 C 0.3682(6) 0.4461(8) -0.1243(6) 0.0392(15) Uani 1 1 d . U . . .
H43 H 0.313388 0.495010 -0.100453 0.047 Uiso 1 1 calc R U . . .
C101 C 0.4184(7) 0.1295(7) 0.1865(6) 0.0455(14) Uani 1 1 d . U . . .
C37 C 0.6053(6) 0.6485(6) -0.5875(5) 0.0307(14) Uani 1 1 d . U . . .
H37A H 0.646748 0.680526 -0.635352 0.037 Uiso 1 1 calc R U . . .
H37B H 0.533463 0.703232 -0.596982 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6224(6) 1.0635(6) -0.5510(5) 0.0327(15) Uani 1 1 d . U . . .
H39A H 0.691308 1.041180 -0.529420 0.039 Uiso 1 1 calc R U . . .
H39B H 0.574419 1.073331 -0.499432 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3574(6) 0.3653(8) -0.1387(6) 0.0392(16) Uani 1 1 d . U . . .
C58 C 0.2683(5) 0.7625(6) 0.2442(5) 0.0206(10) Uani 1 1 d . U . . .
H58A H 0.298170 0.754750 0.300325 0.025 Uiso 1 1 calc R U . . .
H58B H 0.252300 0.837113 0.197682 0.025 Uiso 1 1 calc R U . . .
C20 C 1.0118(6) 0.2367(6) -0.3436(5) 0.0279(12) Uani 1 1 d . U . . .
C21 C 0.8448(5) 0.3837(6) -0.0478(5) 0.0215(11) Uani 1 1 d . U . . .
C93 C 0.3087(6) 0.2355(6) 0.4102(5) 0.0269(12) Uani 1 1 d . U . . .
H93 H 0.295852 0.188431 0.391996 0.032 Uiso 1 1 calc R U . . .
C59 C 0.3716(5) 0.5590(5) 0.2769(5) 0.0193(9) Uani 1 1 d . U . . .
H59A H 0.421310 0.503676 0.251727 0.023 Uiso 1 1 calc R U . . .
H59B H 0.402136 0.549218 0.333481 0.023 Uiso 1 1 calc R U . . .
C46 C 0.5339(6) 0.3012(7) -0.1921(5) 0.0313(12) Uani 1 1 d . U . . .
H46 H 0.588618 0.251198 -0.214982 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2986(5) 0.6938(6) 0.1128(5) 0.0199(10) Uani 1 1 d . U . . .
H52A H 0.284259 0.768095 0.066337 0.024 Uiso 1 1 calc R U . . .
H52B H 0.346750 0.640778 0.084678 0.024 Uiso 1 1 calc R U . . .
C94 C 0.3521(6) 0.1990(6) 0.4976(5) 0.0280(13) Uani 1 1 d . U . . .
C38 C 0.6154(8) 0.5456(7) -0.5964(6) 0.043(2) Uani 1 1 d . U . . .
H38A H 0.592885 0.563515 -0.659010 0.064 Uiso 1 1 calc R U . . .
H38B H 0.573295 0.515225 -0.549490 0.064 Uiso 1 1 calc R U . . .
H38C H 0.686661 0.491762 -0.586427 0.064 Uiso 1 1 calc R U . . .
C107 C 0.5293(7) 0.1174(7) 0.1651(6) 0.0475(12) Uani 1 1 d D U . . .
H10F H 0.539009 0.180011 0.165159 0.057 Uiso 0.333(5) 1 calc R U P A 2
H107 H 0.533866 0.170791 0.186076 0.057 Uiso 0.667(5) 1 calc R U P A 1
C15 C 1.0835(6) 0.1530(7) -0.3753(6) 0.0332(13) Uani 1 1 d . U . . .
H15 H 1.147911 0.152728 -0.396079 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8768(5) 0.2821(6) 0.0332(5) 0.0234(11) Uani 1 1 d . U . . .
C89 C 0.0205(7) 0.6516(7) -0.2193(6) 0.0391(16) Uani 1 1 d . U . . .
H89A H -0.027902 0.628613 -0.174163 0.047 Uiso 1 1 calc R U . . .
H89B H 0.087397 0.587744 -0.209464 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4404(6) 0.2909(7) -0.1713(6) 0.0357(13) Uani 1 1 d . U . . .
H45 H 0.433916 0.233797 -0.179280 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5473(6) 0.3834(6) -0.1799(5) 0.0274(12) Uani 1 1 d . U . . .
C69 C -0.1198(7) 1.1667(7) 0.4102(7) 0.0391(16) Uani 1 1 d . U . . .
H69A H -0.106614 1.207350 0.345176 0.047 Uiso 1 1 calc R U . . .
H69B H -0.060033 1.138957 0.449621 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1943(5) 0.6277(5) 0.3458(5) 0.0212(10) Uani 1 1 d . U . . .
H56A H 0.131976 0.615525 0.363545 0.025 Uiso 1 1 calc R U . . .
H56B H 0.223735 0.618680 0.402672 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6549(5) 0.6922(6) -0.4706(5) 0.0237(11) Uani 1 1 d . U . . .
C97 C 0.3990(6) 0.4162(6) 0.5822(5) 0.0308(14) Uani 1 1 d . U . . .
H97A H 0.472696 0.368163 0.585889 0.037 Uiso 1 1 calc R U . . .
H97B H 0.364296 0.375788 0.631028 0.037 Uiso 1 1 calc R U . . .
C66 C 0.1042(6) 0.9209(6) 0.3109(5) 0.0269(12) Uani 1 1 d . U . . .
H66 H 0.166379 0.924639 0.286366 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7996(5) 0.3989(6) -0.1385(4) 0.0197(10) Uani 1 1 d . U . . .
C62 C -0.0086(6) 0.8320(6) 0.3510(6) 0.0304(12) Uani 1 1 d . U . . .
C79 C 0.7619(6) 0.7801(6) 0.1418(6) 0.0363(14) Uani 1 1 d . U . . .
H79A H 0.751809 0.772722 0.208095 0.044 Uiso 1 1 calc R U . . .
H79B H 0.715696 0.854956 0.102332 0.044 Uiso 1 1 calc R U . . .
C102 C 0.3980(7) 0.0438(7) 0.2479(6) 0.0476(14) Uani 1 1 d D U . . .
H102 H 0.452128 -0.025608 0.276542 0.057 Uiso 1 1 calc R U . . .
C74 C 0.6433(6) 0.7044(6) 0.1448(5) 0.0298(12) Uani 1 1 d . U . . .
C17 C 1.1145(7) 0.4364(7) -0.3837(7) 0.0420(19) Uani 1 1 d . U . . .
H17A H 1.168527 0.454834 -0.420759 0.063 Uiso 1 1 calc R U . . .
H17B H 1.120406 0.427443 -0.318949 0.063 Uiso 1 1 calc R U . . .
H17C H 1.048126 0.495144 -0.409866 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4608(6) 0.4556(7) -0.1451(5) 0.0330(13) Uani 1 1 d . U . . .
C83 C 0.0997(6) 0.6173(6) -0.0442(5) 0.0268(12) Uani 1 1 d . U . . .
H83 H 0.094884 0.556701 -0.046856 0.032 Uiso 1 1 calc R U . . .
C14 C 1.0608(6) 0.0705(6) -0.3764(5) 0.0307(13) Uani 1 1 d . U . . .
C24 C 0.9214(5) 0.3639(6) 0.1213(5) 0.0263(12) Uani 1 1 d . U . . .
C40 C 0.5898(7) 1.1711(7) -0.6378(6) 0.042(2) Uani 1 1 d . U . . .
H40A H 0.643321 1.164038 -0.684644 0.062 Uiso 1 1 calc R U . . .
H40B H 0.579008 1.231155 -0.619426 0.062 Uiso 1 1 calc R U . . .
H40C H 0.526606 1.186288 -0.664413 0.062 Uiso 1 1 calc R U . . .
C95 C 0.3704(6) 0.2678(6) 0.5254(5) 0.0302(13) Uani 1 1 d . U . . .
H95 H 0.400614 0.240847 0.584764 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1199(7) -0.0938(7) -0.4107(6) 0.0368(15) Uani 1 1 d . U . . .
H18A H 1.057242 -0.064784 -0.446740 0.044 Uiso 1 1 calc R U . . .
H18B H 1.111732 -0.139315 -0.345752 0.044 Uiso 1 1 calc R U . . .
C99 C 0.3750(6) 0.0128(6) 0.5338(6) 0.0325(14) Uani 1 1 d . U . . .
H99A H 0.419032 0.006662 0.479239 0.039 Uiso 1 1 calc R U . . .
H99B H 0.304292 0.036302 0.515845 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0325(6) 1.0043(6) 0.3444(5) 0.0295(12) Uani 1 1 d . U . . .
H8 H 0.047012 1.061510 0.342003 0.035 Uiso 1 1 calc R U . . .
C106 C 0.3383(7) 0.2329(7) 0.1457(6) 0.0487(15) Uani 1 1 d . U . . .
H106 H 0.352490 0.293307 0.107065 0.058 Uiso 1 1 calc R U . . .
C75 C 0.6322(6) 0.6225(6) 0.1276(5) 0.0278(12) Uani 1 1 d . U . . .
H75 H 0.688257 0.571898 0.106310 0.033 Uiso 1 1 calc R U . . .
C105 C 0.2365(7) 0.2466(8) 0.1624(7) 0.0563(17) Uani 1 1 d D U . . .
H105 H 0.182130 0.315504 0.133209 0.068 Uiso 1 1 calc R U . . .
C92 C 0.2841(5) 0.3464(6) 0.3492(5) 0.0239(11) Uani 1 1 d . U . . .
H92 H 0.255656 0.371454 0.289407 0.029 Uiso 1 1 calc R U . . .
C60 C 0.1202(5) 0.7624(6) 0.1808(5) 0.0207(10) Uani 1 1 d . U . . .
H60A H 0.057254 0.751124 0.196298 0.025 Uiso 1 1 calc R U . . .
H60B H 0.102115 0.837895 0.135270 0.025 Uiso 1 1 calc R U . . .
C19 C 1.2117(8) -0.1623(8) -0.4549(7) 0.050(2) Uani 1 1 d . U . . .
H19A H 1.219660 -0.116369 -0.518820 0.074 Uiso 1 1 calc R U . . .
H19B H 1.201097 -0.222421 -0.456214 0.074 Uiso 1 1 calc R U . . .
H19C H 1.273118 -0.191874 -0.417984 0.074 Uiso 1 1 calc R U . . .
C68 C -0.1086(7) 0.6274(7) 0.3972(7) 0.0403(18) Uani 1 1 d . U . . .
H68A H -0.109647 0.632802 0.332744 0.060 Uiso 1 1 calc R U . . .
H68B H -0.166005 0.613215 0.430951 0.060 Uiso 1 1 calc R U . . .
H68C H -0.044782 0.567564 0.428164 0.060 Uiso 1 1 calc R U . . .
C48 C 0.1316(7) 0.3030(9) -0.0827(8) 0.052(2) Uani 1 1 d . U . . .
H48A H 0.086533 0.365948 -0.133302 0.079 Uiso 1 1 calc R U . . .
H48B H 0.118071 0.319335 -0.025739 0.079 Uiso 1 1 calc R U . . .
H48C H 0.119328 0.239385 -0.071221 0.079 Uiso 1 1 calc R U . . .
C30 C 1.0095(8) 0.3834(9) 0.3209(7) 0.052(2) Uani 1 1 d . U . . .
H30A H 1.075699 0.321147 0.326282 0.079 Uiso 1 1 calc R U . . .
H30B H 0.963419 0.359469 0.367362 0.079 Uiso 1 1 calc R U . . .
H30C H 1.018116 0.439769 0.331910 0.079 Uiso 1 1 calc R U . . .
C100 C 0.4115(8) -0.0963(7) 0.6161(7) 0.050(2) Uani 1 1 d . U . . .
H10A H 0.424504 -0.154704 0.594618 0.075 Uiso 1 1 calc R U . . .
H10B H 0.359166 -0.094027 0.664062 0.075 Uiso 1 1 calc R U . . .
H10C H 0.474280 -0.110099 0.642499 0.075 Uiso 1 1 calc R U . . .
C29 C 0.9638(7) 0.4312(7) 0.2207(6) 0.0354(15) Uani 1 1 d . U . . .
H29A H 0.894832 0.491063 0.215416 0.042 Uiso 1 1 calc R U . . .
H29B H 1.007373 0.459998 0.173094 0.042 Uiso 1 1 calc R U . . .
C63 C -0.0811(7) 0.9142(7) 0.3819(6) 0.0366(14) Uani 1 1 d . U . . .
H63 H -0.144720 0.912838 0.403703 0.044 Uiso 1 1 calc R U . . .
C67 C -0.1172(6) 0.7347(7) 0.3966(6) 0.0352(15) Uani 1 1 d . U . . .
H67A H -0.181107 0.796038 0.364746 0.042 Uiso 1 1 calc R U . . .
H67B H -0.117355 0.730716 0.461387 0.042 Uiso 1 1 calc R U . . .
C80 C 0.8728(7) 0.7569(9) 0.1145(8) 0.055(2) Uani 1 1 d . U . . .
H80A H 0.882318 0.760344 0.049872 0.083 Uiso 1 1 calc R U . . .
H80B H 0.917613 0.683996 0.156230 0.083 Uiso 1 1 calc R U . . .
H80C H 0.889270 0.811438 0.119987 0.083 Uiso 1 1 calc R U . . .
C87 C 0.1061(7) 0.9807(7) -0.1121(6) 0.0387(16) Uani 1 1 d . U . . .
H87A H 0.033508 1.014728 -0.130260 0.046 Uiso 1 1 calc R U . . .
H87B H 0.147951 0.963438 -0.164841 0.046 Uiso 1 1 calc R U . . .
C90 C -0.0176(9) 0.6953(9) -0.3186(7) 0.055(2) Uani 1 1 d . U . . .
H90A H 0.035699 0.706271 -0.362489 0.082 Uiso 1 1 calc R U . . .
H90B H -0.077940 0.765016 -0.330626 0.082 Uiso 1 1 calc R U . . .
H90C H -0.035291 0.642917 -0.326713 0.082 Uiso 1 1 calc R U . . .
C104 C 0.2176(8) 0.1622(8) 0.2192(7) 0.0575(18) Uani 1 1 d . U . . .
H104 H 0.148645 0.173149 0.225471 0.069 Uiso 1 1 calc R U . . .
C70 C -0.2165(8) 1.2424(9) 0.4469(8) 0.056(2) Uani 1 1 d . U . . .
H70A H -0.268403 1.289046 0.397058 0.084 Uiso 1 1 calc R U . . .
H70B H -0.199291 1.287968 0.466361 0.084 Uiso 1 1 calc R U . . .
H70C H -0.242680 1.197875 0.500300 0.084 Uiso 1 1 calc R U . . .
C25 C 0.9133(6) 0.2729(6) 0.1149(5) 0.0282(12) Uani 1 1 d . U . . .
H25 H 0.933102 0.205841 0.166929 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8727(10) 0.0197(9) 0.0835(8) 0.061(3) Uani 1 1 d . U . . .
H28A H 0.905807 0.015259 0.024551 0.092 Uiso 1 1 calc R U . . .
H28B H 0.799310 0.045900 0.076820 0.092 Uiso 1 1 calc R U . . .
H28C H 0.900030 -0.052793 0.133248 0.092 Uiso 1 1 calc R U . . .
C78 C 0.5758(5) 0.3659(5) 0.1103(5) 0.0268(13) Uani 1 1 d . U . . .
H78A H 0.530799 0.399989 0.055939 0.040 Uiso 1 1 calc R U . . .
H78B H 0.538595 0.345334 0.167571 0.040 Uiso 1 1 calc R U . . .
H78C H 0.634499 0.300658 0.106287 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2445(7) 0.2781(8) -0.1110(7) 0.0476(18) Uani 1 1 d . U . . .
H47A H 0.290894 0.210862 -0.062801 0.057 Uiso 1 1 calc R U . . .
H47B H 0.257665 0.267548 -0.171305 0.057 Uiso 1 1 calc R U . . .
C88 C 0.1296(8) 1.0575(8) -0.0898(7) 0.050(2) Uani 1 1 d . U . . .
H88A H 0.125128 1.119967 -0.147186 0.075 Uiso 1 1 calc R U . . .
H88B H 0.198489 1.019484 -0.063128 0.075 Uiso 1 1 calc R U . . .
H88C H 0.080623 1.083238 -0.044686 0.075 Uiso 1 1 calc R U . . .
C98 C 0.3796(8) 0.5209(8) 0.5956(6) 0.047(2) Uani 1 1 d . U . . .
H98A H 0.408555 0.563570 0.543336 0.070 Uiso 1 1 calc R U . . .
H98B H 0.411666 0.501516 0.654282 0.070 Uiso 1 1 calc R U . . .
H98C H 0.306242 0.564282 0.597712 0.070 Uiso 1 1 calc R U . . .
C108 C 0.5521(17) 0.103(3) 0.0655(16) 0.0475(12) Uani 0.333(5) 1 d D U P A 2
H10G H 0.500205 0.168473 0.020309 0.057 Uiso 0.333(5) 1 calc R U P A 2
H10H H 0.540806 0.039829 0.072256 0.057 Uiso 0.333(5) 1 calc R U P A 2
C103 C 0.2893(7) 0.0604(7) 0.2697(7) 0.0475(15) Uani 1 1 d . U . . .
H103 H 0.271661 0.005077 0.314751 0.057 Uiso 1 1 calc R U . . .
C49 C 0.3812(7) 0.6258(8) -0.1130(6) 0.0423(17) Uani 1 1 d . U . . .
H49A H 0.400934 0.667057 -0.089163 0.051 Uiso 1 1 calc R U . . .
H49B H 0.336597 0.597326 -0.066602 0.051 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5406(6) 0.7591(6) -0.1480(5) 0.176(3) Uani 1 1 d D U . . .
C109 C 0.5824(10) 0.9553(12) -0.1726(9) 0.1049(10) Uani 1 1 d D U . . .
C110 C 0.6738(9) 0.8737(11) -0.1242(9) 0.1049(10) Uani 1 1 d D U . . .
H110 H 0.668008 0.819576 -0.067357 0.126 Uiso 1 1 calc R U . . .
C116 C 0.4605(11) 0.8615(10) -0.1037(10) 0.1049(10) Uani 1 1 d D U . . .
C115 C 0.4700(13) 0.9721(15) -0.1451(17) 0.1049(10) Uani 0.54(2) 1 d D U P B 1
H115 H 0.451969 1.001354 -0.093963 0.126 Uiso 0.54(2) 1 calc R U P B 1
C113 C 0.7002(10) 1.0273(12) -0.2925(10) 0.1049(10) Uani 1 1 d D U . . .
H113 H 0.710258 1.078179 -0.349547 0.126 Uiso 1 1 calc R U . . .
C114 C 0.5969(10) 1.0337(12) -0.2614(10) 0.1049(10) Uani 1 1 d D U . . .
H114 H 0.539417 1.089610 -0.299851 0.126 Uiso 1 1 calc R U . . .
C112 C 0.7811(10) 0.9426(12) -0.2332(10) 0.1049(10) Uani 1 1 d D U . . .
H112 H 0.847333 0.938363 -0.250480 0.126 Uiso 1 1 calc R U . . .
C111 C 0.7712(10) 0.8641(11) -0.1508(9) 0.1049(10) Uani 1 1 d D U . . .
H111 H 0.828900 0.805943 -0.113923 0.126 Uiso 1 1 calc R U . . .
O18A O 0.3988(15) 1.0564(15) -0.2239(10) 0.097(8) Uani 0.499(17) 1 d D . P B 1
H18C H 0.416197 1.042020 -0.272459 0.145 Uiso 0.499(17) 1 d R U P B 1
C50 C 0.3259(8) 0.6985(9) -0.2032(8) 0.075(3) Uani 1 1 d . U . . .
H50A H 0.372490 0.720036 -0.250665 0.113 Uiso 1 1 calc R U . . .
H50B H 0.269729 0.763699 -0.196163 0.113 Uiso 1 1 calc R U . . .
H50C H 0.298901 0.660034 -0.222506 0.113 Uiso 1 1 calc R U . . .
Cl1A Cl 0.6732(8) 0.0855(6) 0.0135(5) 0.0753(12) Uani 0.333(5) 1 d D . P A 2
Cl1B Cl 0.5538(4) 0.0532(3) 0.0239(2) 0.0753(12) Uani 0.667(5) 1 d D . P A 1
C1A C 0.5549(10) 0.1510(11) 0.0641(8) 0.0475(12) Uani 0.667(5) 1 d D U P A 1
H1AA H 0.622880 0.151072 0.055558 0.057 Uiso 0.667(5) 1 calc R U P A 1
H1AB H 0.504169 0.225218 0.028671 0.057 Uiso 0.667(5) 1 calc R U P A 1
O18B O 0.4151(9) 1.0056(9) -0.0694(8) 0.050(4) Uani 0.501(17) 1 d D . P B 2
H18D H 0.374446 1.036494 -0.114483 0.075 Uiso 0.501(17) 1 d R U P B 2
C1B C 0.5088(12) 0.9242(16) -0.0900(17) 0.1049(10) Uani 0.46(2) 1 d D U P B 2
H1B H 0.550583 0.877631 -0.031042 0.126 Uiso 0.46(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 C77 1.415(8) . ?
O10 C76 1.375(8) . ?
O2 C16 1.431(10) . ?
O2 C20 1.366(9) . ?
O6 C37 1.432(8) . ?
O6 C32 1.360(9) . ?
O5 C34 1.363(8) . ?
O5 C39 1.452(9) . ?
O15 C86 1.368(9) . ?
O15 C87 1.427(9) . ?
O3 C24 1.366(8) . ?
O3 C29 1.438(9) . ?
O9 C79 1.428(9) . ?
O9 C74 1.387(9) . ?
O16 C84 1.373(8) . ?
O16 C89 1.413(10) . ?
O1 C14 1.373(8) . ?
O1 C18 1.414(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C7 1.544(8) . ?
C9 C5 1.549(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.499(10) . ?
O11 C96 1.368(8) . ?
O11 C97 1.425(8) . ?
O4 C27 1.431(9) . ?
O4 C26 1.361(8) . ?
C96 C91 1.421(9) . ?
C96 C95 1.383(10) . ?
C71 C76 1.423(9) . ?
C71 C51 1.547(10) . ?
C71 C72 1.371(10) . ?
C85 H85 0.9300 . ?
C85 C84 1.375(11) . ?
C85 C86 1.391(10) . ?
C81 C53 1.541(8) . ?
C81 C86 1.412(10) . ?
C81 C82 1.384(10) . ?
O14 C64 1.378(9) . ?
O14 C69 1.419(10) . ?
C84 C83 1.394(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(10) . ?
C13 C14 1.360(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.405(10) . ?
C33 C32 1.401(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C7 1.553(9) . ?
C65 C1 1.532(9) . ?
C53 C54 1.541(9) . ?
C53 C52 1.523(10) . ?
C53 C60 1.538(9) . ?
O17 H17 0.8199 . ?
O17 C107 1.419(10) . ?
C36 H36 0.9300 . ?
C36 C31 1.377(10) . ?
C36 C35 1.399(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.551(8) . ?
C4 C5 1.562(9) . ?
C55 C91 1.543(9) . ?
C55 C54 1.548(8) . ?
C55 C59 1.514(10) . ?
C55 C56 1.551(9) . ?
O12 C94 1.397(9) . ?
O12 C99 1.435(10) . ?
O7 C44 1.373(10) . ?
O7 C47 1.386(11) . ?
O8 C42 1.370(10) . ?
O8 C49 1.446(10) . ?
C76 C75 1.385(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.405(9) . ?
C23 C24 1.377(10) . ?
C61 C57 1.539(9) . ?
C61 C66 1.386(10) . ?
C61 C62 1.419(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.536(9) . ?
C2 C1 1.569(10) . ?
O13 C62 1.359(9) . ?
O13 C67 1.442(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.377(9) . ?
C7 C10 1.554(10) . ?
C7 C11 1.537(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(10) . ?
C31 C1 1.521(9) . ?
C31 C32 1.417(9) . ?
C3 C10 1.530(9) . ?
C3 C41 1.555(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(10) . ?
C51 C58 1.556(8) . ?
C51 C59 1.538(9) . ?
C51 C52 1.531(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.509(11) . ?
C91 C92 1.383(9) . ?
C10 H10D 0.9700 . ?
C10 H10E 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C64 C8 1.384(12) . ?
C64 C63 1.391(11) . ?
C57 C58 1.552(10) . ?
C57 C56 1.539(9) . ?
C57 C60 1.541(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.402(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.543(8) . ?
C6 C5 1.539(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.437(13) . ?
C72 H72 0.9300 . ?
C72 C73 1.415(11) . ?
C73 H73 0.9300 . ?
C73 C74 1.374(11) . ?
C11 C20 1.422(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.354(13) . ?
C43 C42 1.379(12) . ?
C101 C107 1.523(12) . ?
C101 C102 1.348(13) . ?
C101 C106 1.377(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.493(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.517(10) . ?
C44 C45 1.382(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C20 C15 1.395(10) . ?
C21 C26 1.425(9) . ?
C21 C5 1.529(8) . ?
C93 H93 0.9300 . ?
C93 C94 1.370(10) . ?
C93 C92 1.404(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C45 1.397(12) . ?
C46 C41 1.378(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C94 C95 1.367(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C107 H10F 0.9800 . ?
C107 H107 0.9800 . ?
C107 C108 1.58(2) . ?
C107 C1A 1.460(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.384(11) . ?
C26 C25 1.374(9) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.486(11) . ?
C45 H45 0.9300 . ?
C41 C42 1.407(11) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.521(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.507(11) . ?
C66 H66 0.9300 . ?
C66 C8 1.410(9) . ?
C62 C63 1.378(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.501(12) . ?
C102 H102 0.9300 . ?
C102 C103 1.478(13) . ?
C74 C75 1.396(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C83 H83 0.9300 . ?
C24 C25 1.419(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C95 H95 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.499(11) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.494(10) . ?
C8 H8 0.9300 . ?
C106 H106 0.9300 . ?
C106 C105 1.385(13) . ?
C75 H75 0.9300 . ?
C105 H105 0.9300 . ?
C105 C104 1.302(14) . ?
C92 H92 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C67 1.501(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.527(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.532(11) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C63 H63 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.471(12) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C104 H104 0.9300 . ?
C104 C103 1.348(12) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C25 H25 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C108 H10G 0.9700 . ?
C108 H10H 0.9700 . ?
C108 Cl1A 1.75(2) . ?
C103 H103 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.447(13) . ?
Cl2 C116 1.731(11) . ?
C109 C110 1.380(11) . ?
C109 C115 1.540(17) . ?
C109 C114 1.435(11) . ?
C109 C1B 1.568(13) . ?
C110 H110 0.9300 . ?
C110 C111 1.357(11) . ?
C116 C115 1.532(15) . ?
C116 C1B 1.462(12) . ?
C115 H115 0.9800 . ?
C115 O18A 1.451(17) . ?
C113 H113 0.9300 . ?
C113 C114 1.462(12) . ?
C113 C112 1.364(11) . ?
C114 H114 0.9300 . ?
C112 H112 0.9300 . ?
C112 C111 1.357(11) . ?
C111 H111 0.9300 . ?
O18A H18C 0.8202 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
Cl1B C1A 1.767(14) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
O18B H18D 0.8202 . ?
O18B C1B 1.427(12) . ?
C1B H1B 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
C76 O10 C77 119.3(6) . . ?
C20 O2 C16 118.8(6) . . ?
C32 O6 C37 120.7(5) . . ?
C34 O5 C39 117.1(5) . . ?
C86 O15 C87 118.9(6) . . ?
C24 O3 C29 116.7(6) . . ?
C74 O9 C79 117.4(6) . . ?
C84 O16 C89 119.6(6) . . ?
C14 O1 C18 117.9(7) . . ?
H9A C9 H9B 108.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 C5 110.9(5) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
O10 C77 H77A 110.2 . . ?
O10 C77 H77B 110.2 . . ?
O10 C77 C78 107.4(6) . . ?
H77A C77 H77B 108.5 . . ?
C78 C77 H77A 110.2 . . ?
C78 C77 H77B 110.2 . . ?
C96 O11 C97 119.9(5) . . ?
C26 O4 C27 118.0(5) . . ?
O11 C96 C91 115.9(6) . . ?
O11 C96 C95 122.8(6) . . ?
C95 C96 C91 121.3(6) . . ?
C76 C71 C51 120.8(6) . . ?
C72 C71 C76 115.7(7) . . ?
C72 C71 C51 123.4(6) . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.2(7) . . ?
C86 C85 H85 119.9 . . ?
C86 C81 C53 122.3(6) . . ?
C82 C81 C53 123.1(6) . . ?
C82 C81 C86 114.6(6) . . ?
C64 O14 C69 117.0(7) . . ?
O16 C84 C85 115.7(7) . . ?
O16 C84 C83 124.6(7) . . ?
C85 C84 C83 119.8(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.1(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(6) . . ?
H65A C65 H65B 108.0 . . ?
C7 C65 H65A 109.3 . . ?
C7 C65 H65B 109.3 . . ?
C1 C65 H65A 109.3 . . ?
C1 C65 H65B 109.3 . . ?
C1 C65 C7 111.6(5) . . ?
C54 C53 C81 110.3(5) . . ?
C52 C53 C81 110.5(5) . . ?
C52 C53 C54 106.6(5) . . ?
C52 C53 C60 110.6(5) . . ?
C60 C53 C81 110.8(5) . . ?
C60 C53 C54 107.9(5) . . ?
C107 O17 H17 108.8 . . ?
C31 C36 H36 117.6 . . ?
C31 C36 C35 124.8(6) . . ?
C35 C36 H36 117.6 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.3(5) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C91 C55 C54 109.1(5) . . ?
C91 C55 C56 112.1(5) . . ?
C54 C55 C56 108.3(5) . . ?
C59 C55 C91 110.0(5) . . ?
C59 C55 C54 107.5(5) . . ?
C59 C55 C56 109.8(5) . . ?
C94 O12 C99 115.9(6) . . ?
O15 C86 C85 120.6(7) . . ?
O15 C86 C81 117.3(6) . . ?
C85 C86 C81 122.0(7) . . ?
C44 O7 C47 119.1(7) . . ?
C42 O8 C49 118.7(7) . . ?
O10 C76 C71 117.4(6) . . ?
O10 C76 C75 120.9(6) . . ?
C75 C76 C71 121.8(6) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.4(7) . . ?
C66 C61 C57 121.7(6) . . ?
C66 C61 C62 115.5(6) . . ?
C62 C61 C57 122.8(6) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 C1 110.9(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C62 O13 C67 118.4(6) . . ?
C81 C82 H82 117.5 . . ?
C83 C82 C81 125.0(7) . . ?
C83 C82 H82 117.5 . . ?
C9 C7 C65 109.5(6) . . ?
C9 C7 C10 107.8(5) . . ?
C65 C7 C10 107.7(5) . . ?
C11 C7 C9 108.6(5) . . ?
C11 C7 C65 111.9(5) . . ?
C11 C7 C10 111.3(6) . . ?
C13 C12 H12 117.6 . . ?
C11 C12 C13 124.9(7) . . ?
C11 C12 H12 117.6 . . ?
C36 C31 C1 122.3(6) . . ?
C36 C31 C32 115.5(6) . . ?
C32 C31 C1 122.2(6) . . ?
C4 C3 C41 109.3(5) . . ?
C2 C3 C4 110.6(6) . . ?
C2 C3 C41 108.8(5) . . ?
C10 C3 C4 107.6(5) . . ?
C10 C3 C2 108.4(5) . . ?
C10 C3 C41 112.1(6) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.5(7) . . ?
C34 C35 H35 120.8 . . ?
C71 C51 C58 111.2(5) . . ?
C59 C51 C71 109.8(5) . . ?
C59 C51 C58 108.0(5) . . ?
C52 C51 C71 110.7(5) . . ?
C52 C51 C58 107.0(5) . . ?
C52 C51 C59 110.1(5) . . ?
O2 C16 H16A 110.8 . . ?
O2 C16 H16B 110.8 . . ?
O2 C16 C17 104.6(6) . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C96 C91 C55 122.3(6) . . ?
C92 C91 C96 115.8(6) . . ?
C92 C91 C55 121.9(6) . . ?
C7 C10 H10D 109.0 . . ?
C7 C10 H10E 109.0 . . ?
C3 C10 C7 112.7(6) . . ?
C3 C10 H10D 109.0 . . ?
C3 C10 H10E 109.0 . . ?
H10D C10 H10E 107.8 . . ?
O5 C34 C33 115.7(6) . . ?
O5 C34 C35 124.6(7) . . ?
C35 C34 C33 119.7(6) . . ?
C53 C54 C55 112.9(5) . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O14 C64 C8 124.3(7) . . ?
O14 C64 C63 115.9(7) . . ?
C8 C64 C63 119.7(7) . . ?
C61 C57 C58 111.0(5) . . ?
C61 C57 C56 110.8(6) . . ?
C61 C57 C60 108.6(5) . . ?
C56 C57 C58 108.2(5) . . ?
C56 C57 C60 110.4(5) . . ?
C60 C57 C58 107.8(5) . . ?
C23 C22 H22 118.0 . . ?
C21 C22 C23 124.1(6) . . ?
C21 C22 H22 118.0 . . ?
H6A C6 H6B 107.6 . . ?
C1 C6 H6A 108.7 . . ?
C1 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C1 114.1(5) . . ?
O4 C27 H27A 110.1 . . ?
O4 C27 H27B 110.1 . . ?
O4 C27 C28 108.0(7) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C71 C72 H72 117.9 . . ?
C71 C72 C73 124.2(7) . . ?
C73 C72 H72 117.9 . . ?
C72 C73 H73 121.1 . . ?
C74 C73 C72 117.7(7) . . ?
C74 C73 H73 121.1 . . ?
C65 C1 C2 108.9(6) . . ?
C65 C1 C6 107.6(5) . . ?
C31 C1 C65 112.1(5) . . ?
C31 C1 C2 109.8(5) . . ?
C31 C1 C6 111.2(5) . . ?
C6 C1 C2 107.1(5) . . ?
C12 C11 C7 122.8(7) . . ?
C12 C11 C20 115.1(6) . . ?
C20 C11 C7 122.1(6) . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.7(8) . . ?
C42 C43 H43 120.2 . . ?
C102 C101 C107 121.6(8) . . ?
C102 C101 C106 120.1(9) . . ?
C106 C101 C107 118.3(8) . . ?
O6 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
O6 C37 C38 107.9(6) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O5 C39 H39A 110.3 . . ?
O5 C39 H39B 110.2 . . ?
O5 C39 C40 107.3(6) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.2 . . ?
O7 C44 C45 126.9(9) . . ?
C43 C44 O7 113.4(8) . . ?
C43 C44 C45 119.7(8) . . ?
C51 C58 H58A 109.3 . . ?
C51 C58 H58B 109.3 . . ?
C57 C58 C51 111.7(5) . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
O2 C20 C11 117.1(6) . . ?
O2 C20 C15 122.5(7) . . ?
C15 C20 C11 120.4(7) . . ?
C22 C21 C26 115.7(6) . . ?
C22 C21 C5 121.5(6) . . ?
C26 C21 C5 122.7(6) . . ?
C94 C93 H93 121.1 . . ?
C94 C93 C92 117.8(7) . . ?
C92 C93 H93 121.1 . . ?
C55 C59 C51 111.2(5) . . ?
C55 C59 H59A 109.4 . . ?
C55 C59 H59B 109.4 . . ?
C51 C59 H59A 109.4 . . ?
C51 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C41 C46 C45 121.9(8) . . ?
C53 C52 C51 111.7(5) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C93 C94 O12 123.9(7) . . ?
C95 C94 O12 114.5(6) . . ?
C95 C94 C93 121.6(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O17 C107 C101 113.0(7) . . ?
O17 C107 H10F 113.2 . . ?
O17 C107 H107 104.8 . . ?
O17 C107 C108 98.9(12) . . ?
O17 C107 C1A 113.0(8) . . ?
C101 C107 H10F 113.2 . . ?
C101 C107 H107 104.8 . . ?
C101 C107 C108 104.2(10) . . ?
C108 C107 H10F 113.2 . . ?
C1A C107 C101 115.1(8) . . ?
C1A C107 H107 104.8 . . ?
C20 C15 H15 119.3 . . ?
C14 C15 C20 121.3(8) . . ?
C14 C15 H15 119.3 . . ?
O4 C26 C21 116.5(6) . . ?
O4 C26 C25 122.4(6) . . ?
C25 C26 C21 121.1(7) . . ?
O16 C89 H89A 110.2 . . ?
O16 C89 H89B 110.2 . . ?
O16 C89 C90 107.3(7) . . ?
H89A C89 H89B 108.5 . . ?
C90 C89 H89A 110.2 . . ?
C90 C89 H89B 110.2 . . ?
C44 C45 C46 120.1(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C41 C3 122.5(7) . . ?
C46 C41 C42 115.5(7) . . ?
C42 C41 C3 122.0(7) . . ?
O14 C69 H69A 110.2 . . ?
O14 C69 H69B 110.2 . . ?
O14 C69 C70 107.5(8) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.2 . . ?
C70 C69 H69B 110.2 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C57 C56 C55 110.1(5) . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
H56A C56 H56B 108.2 . . ?
O6 C32 C33 120.9(6) . . ?
O6 C32 C31 117.5(6) . . ?
C33 C32 C31 121.5(7) . . ?
O11 C97 H97A 110.5 . . ?
O11 C97 H97B 110.5 . . ?
O11 C97 C98 106.3(6) . . ?
H97A C97 H97B 108.7 . . ?
C98 C97 H97A 110.5 . . ?
C98 C97 H97B 110.5 . . ?
C61 C66 H66 118.2 . . ?
C61 C66 C8 123.7(7) . . ?
C8 C66 H66 118.2 . . ?
C9 C5 C4 109.0(5) . . ?
C6 C5 C9 107.7(5) . . ?
C6 C5 C4 107.8(5) . . ?
C21 C5 C9 110.6(5) . . ?
C21 C5 C4 109.4(5) . . ?
C21 C5 C6 112.2(5) . . ?
O13 C62 C61 115.8(6) . . ?
O13 C62 C63 122.1(7) . . ?
C63 C62 C61 121.8(7) . . ?
O9 C79 H79A 110.6 . . ?
O9 C79 H79B 110.6 . . ?
O9 C79 C80 105.8(7) . . ?
H79A C79 H79B 108.7 . . ?
C80 C79 H79A 110.6 . . ?
C80 C79 H79B 110.6 . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.8(8) . . ?
C103 C102 H102 120.1 . . ?
O9 C74 C75 112.9(7) . . ?
C73 C74 O9 126.2(7) . . ?
C73 C74 C75 120.8(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C42 C43 119.4(7) . . ?
O8 C42 C41 117.4(7) . . ?
C43 C42 C41 123.2(8) . . ?
C84 C83 H83 120.9 . . ?
C82 C83 C84 118.2(7) . . ?
C82 C83 H83 120.9 . . ?
O1 C14 C15 115.4(7) . . ?
C13 C14 O1 125.4(7) . . ?
C13 C14 C15 119.2(7) . . ?
O3 C24 C23 126.8(7) . . ?
O3 C24 C25 113.7(6) . . ?
C23 C24 C25 119.5(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C96 C95 H95 119.9 . . ?
C94 C95 C96 120.1(7) . . ?
C94 C95 H95 119.9 . . ?
O1 C18 H18A 110.1 . . ?
O1 C18 H18B 110.1 . . ?
O1 C18 C19 108.0(8) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
O12 C99 H99A 110.5 . . ?
O12 C99 H99B 110.5 . . ?
O12 C99 C100 106.3(7) . . ?
H99A C99 H99B 108.7 . . ?
C100 C99 H99A 110.5 . . ?
C100 C99 H99B 110.5 . . ?
C64 C8 C66 118.5(7) . . ?
C64 C8 H8 120.8 . . ?
C66 C8 H8 120.8 . . ?
C101 C106 H106 120.1 . . ?
C101 C106 C105 119.8(9) . . ?
C105 C106 H106 120.1 . . ?
C76 C75 C74 119.7(7) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C106 C105 H105 120.2 . . ?
C104 C105 C106 119.5(9) . . ?
C104 C105 H105 120.2 . . ?
C91 C92 C93 123.5(6) . . ?
C91 C92 H92 118.2 . . ?
C93 C92 H92 118.2 . . ?
C53 C60 C57 110.6(5) . . ?
C53 C60 H60A 109.5 . . ?
C53 C60 H60B 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O3 C29 C30 106.3(7) . . ?
O3 C29 H29A 110.5 . . ?
O3 C29 H29B 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 H63 119.7 . . ?
O13 C67 C68 107.2(6) . . ?
O13 C67 H67A 110.3 . . ?
O13 C67 H67B 110.3 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O15 C87 H87A 110.1 . . ?
O15 C87 H87B 110.1 . . ?
O15 C87 C88 108.1(7) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C105 C104 H104 117.2 . . ?
C105 C104 C103 125.7(10) . . ?
C103 C104 H104 117.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C26 C25 C24 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O7 C47 C48 106.9(7) . . ?
O7 C47 H47A 110.3 . . ?
O7 C47 H47B 110.3 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C107 C108 H10G 107.4 . . ?
C107 C108 H10H 107.4 . . ?
C107 C108 Cl1A 119.8(15) . . ?
H10G C108 H10H 106.9 . . ?
Cl1A C108 H10G 107.4 . . ?
Cl1A C108 H10H 107.4 . . ?
C102 C103 H103 122.7 . . ?
C104 C103 C102 114.7(9) . . ?
C104 C103 H103 122.7 . . ?
O8 C49 H49A 109.8 . . ?
O8 C49 H49B 109.8 . . ?
O8 C49 C50 109.5(8) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C110 C109 C115 129.2(11) . . ?
C110 C109 C114 113.9(11) . . ?
C110 C109 C1B 95.8(10) . . ?
C114 C109 C115 116.9(11) . . ?
C114 C109 C1B 149.1(13) . . ?
C109 C110 H110 116.6 . . ?
C111 C110 C109 126.8(12) . . ?
C111 C110 H110 116.6 . . ?
C115 C116 Cl2 118.0(14) . . ?
C1B C116 Cl2 115.5(11) . . ?
C109 C115 H115 106.6 . . ?
C116 C115 C109 111.7(15) . . ?
C116 C115 H115 106.6 . . ?
O18A C115 C109 110.9(15) . . ?
O18A C115 C116 114.0(16) . . ?
O18A C115 H115 106.6 . . ?
C114 C113 H113 121.8 . . ?
C112 C113 H113 121.8 . . ?
C112 C113 C114 116.4(11) . . ?
C109 C114 C113 121.2(11) . . ?
C109 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C113 C112 H112 117.9 . . ?
C111 C112 C113 124.2(11) . . ?
C111 C112 H112 117.9 . . ?
C110 C111 H111 121.3 . . ?
C112 C111 C110 117.4(11) . . ?
C112 C111 H111 121.3 . . ?
C115 O18A H18C 111.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C107 C1A Cl1B 106.8(9) . . ?
C107 C1A H1AA 110.4 . . ?
C107 C1A H1AB 110.4 . . ?
Cl1B C1A H1AA 110.4 . . ?
Cl1B C1A H1AB 110.4 . . ?
H1AA C1A H1AB 108.6 . . ?
C1B O18B H18D 108.6 . . ?
C109 C1B H1B 107.7 . . ?
C116 C1B C109 114.0(16) . . ?
C116 C1B H1B 107.7 . . ?
O18B C1B C109 122.8(15) . . ?
O18B C1B C116 95.9(10) . . ?
O18B C1B H1B 107.7 . . ?

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
O10 C76 C75 C74 179.0(6) . . . . ?
O2 C20 C15 C14 179.9(7) . . . . ?
O3 C24 C25 C26 -179.7(7) . . . . ?
O9 C74 C75 C76 -179.9(7) . . . . ?
O16 C84 C83 C82 178.0(7) . . . . ?
C9 C7 C10 C3 59.7(7) . . . . ?
C9 C7 C11 C12 113.8(7) . . . . ?
C9 C7 C11 C20 -63.1(8) . . . . ?
C77 O10 C76 C71 -165.4(6) . . . . ?
C77 O10 C76 C75 14.4(10) . . . . ?
O11 C96 C91 C55 2.3(10) . . . . ?
O11 C96 C91 C92 -178.9(6) . . . . ?
O11 C96 C95 C94 178.4(7) . . . . ?
O4 C26 C25 C24 179.7(6) . . . . ?
C96 O11 C97 C98 -166.1(7) . . . . ?
C96 C91 C92 C93 0.2(10) . . . . ?
C71 C76 C75 C74 -1.2(11) . . . . ?
C71 C51 C58 C57 -178.9(5) . . . . ?
C71 C51 C59 C55 179.9(5) . . . . ?
C71 C51 C52 C53 -179.9(5) . . . . ?
C71 C72 C73 C74 -0.8(11) . . . . ?
C85 C84 C83 C82 -0.9(11) . . . . ?
C81 C53 C54 C55 180.0(5) . . . . ?
C81 C53 C52 C51 -178.0(5) . . . . ?
C81 C53 C60 C57 179.1(6) . . . . ?
C81 C82 C83 C84 -1.6(11) . . . . ?
O14 C64 C8 C66 -178.3(7) . . . . ?
O14 C64 C63 C62 -179.8(8) . . . . ?
C84 O16 C89 C90 -177.5(8) . . . . ?
C84 C85 C86 O15 176.2(7) . . . . ?
C84 C85 C86 C81 -1.6(12) . . . . ?
C13 C12 C11 C7 -177.9(6) . . . . ?
C13 C12 C11 C20 -0.8(10) . . . . ?
C65 C7 C10 C3 -58.3(7) . . . . ?
C65 C7 C11 C12 -125.2(7) . . . . ?
C65 C7 C11 C20 57.8(8) . . . . ?
C53 C81 C86 O15 2.3(11) . . . . ?
C53 C81 C86 C85 -179.8(7) . . . . ?
C53 C81 C82 C83 -178.6(7) . . . . ?
O17 C107 C108 Cl1A -63(2) . . . . ?
O17 C107 C1A Cl1B 63.7(10) . . . . ?
C36 C31 C1 C65 -121.6(7) . . . . ?
C36 C31 C1 C2 117.3(7) . . . . ?
C36 C31 C1 C6 -1.1(9) . . . . ?
C36 C31 C32 O6 178.7(6) . . . . ?
C36 C31 C32 C33 0.2(10) . . . . ?
C36 C35 C34 O5 -178.0(6) . . . . ?
C36 C35 C34 C33 0.5(11) . . . . ?
C4 C3 C10 C7 -60.3(7) . . . . ?
C4 C3 C41 C46 -118.3(7) . . . . ?
C4 C3 C41 C42 63.6(8) . . . . ?
C55 C91 C92 C93 179.0(7) . . . . ?
O12 C94 C95 C96 -178.9(7) . . . . ?
C86 O15 C87 C88 -177.6(7) . . . . ?
C86 C85 C84 O16 -176.6(7) . . . . ?
C86 C85 C84 C83 2.5(12) . . . . ?
C86 C81 C53 C54 178.2(6) . . . . ?
C86 C81 C53 C52 -64.1(8) . . . . ?
C86 C81 C53 C60 58.8(9) . . . . ?
C86 C81 C82 C83 2.4(11) . . . . ?
O7 C44 C45 C46 177.2(8) . . . . ?
C76 O10 C77 C78 170.8(5) . . . . ?
C76 C71 C51 C58 176.0(6) . . . . ?
C76 C71 C51 C59 56.6(8) . . . . ?
C76 C71 C51 C52 -65.2(8) . . . . ?
C76 C71 C72 C73 -2.1(10) . . . . ?
C23 C22 C21 C26 1.1(10) . . . . ?
C23 C22 C21 C5 178.3(7) . . . . ?
C23 C24 C25 C26 0.6(11) . . . . ?
C61 C57 C58 C51 -179.2(5) . . . . ?
C61 C57 C56 C55 179.5(5) . . . . ?
C61 C57 C60 C53 178.3(6) . . . . ?
C61 C66 C8 C64 0.1(11) . . . . ?
C61 C62 C63 C64 -3.5(13) . . . . ?
C2 C3 C10 C7 59.4(7) . . . . ?
C2 C3 C41 C46 120.8(7) . . . . ?
C2 C3 C41 C42 -57.3(8) . . . . ?
O13 C62 C63 C64 -176.5(8) . . . . ?
C82 C81 C53 C54 -0.8(9) . . . . ?
C82 C81 C53 C52 116.9(7) . . . . ?
C82 C81 C53 C60 -120.1(7) . . . . ?
C82 C81 C86 O15 -178.6(6) . . . . ?
C82 C81 C86 C85 -0.7(11) . . . . ?
C7 C9 C5 C4 59.3(7) . . . . ?
C7 C9 C5 C6 -57.4(7) . . . . ?
C7 C9 C5 C21 179.7(6) . . . . ?
C7 C65 C1 C2 -58.8(7) . . . . ?
C7 C65 C1 C31 179.6(5) . . . . ?
C7 C65 C1 C6 57.0(7) . . . . ?
C7 C11 C20 O2 -2.2(10) . . . . ?
C7 C11 C20 C15 177.9(6) . . . . ?
C12 C13 C14 O1 -178.5(7) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C12 C11 C20 O2 -179.4(6) . . . . ?
C12 C11 C20 C15 0.8(10) . . . . ?
C31 C36 C35 C34 -0.1(11) . . . . ?
C3 C4 C5 C9 -59.7(7) . . . . ?
C3 C4 C5 C6 57.0(7) . . . . ?
C3 C4 C5 C21 179.2(5) . . . . ?
C3 C2 C1 C65 59.0(7) . . . . ?
C3 C2 C1 C31 -178.0(5) . . . . ?
C3 C2 C1 C6 -57.1(7) . . . . ?
C3 C41 C42 O8 -5.8(10) . . . . ?
C3 C41 C42 C43 178.2(7) . . . . ?
C35 C36 C31 C1 -178.8(7) . . . . ?
C35 C36 C31 C32 -0.3(10) . . . . ?
C51 C71 C76 O10 5.9(9) . . . . ?
C51 C71 C76 C75 -173.9(6) . . . . ?
C51 C71 C72 C73 174.8(6) . . . . ?
C16 O2 C20 C11 -170.9(6) . . . . ?
C16 O2 C20 C15 9.0(10) . . . . ?
C91 C96 C95 C94 -1.5(11) . . . . ?
C91 C55 C54 C53 -179.3(5) . . . . ?
C91 C55 C59 C51 176.0(5) . . . . ?
C91 C55 C56 C57 -177.4(5) . . . . ?
C10 C7 C11 C12 -4.7(9) . . . . ?
C10 C7 C11 C20 178.4(6) . . . . ?
C10 C3 C41 C46 0.9(9) . . . . ?
C10 C3 C41 C42 -177.2(6) . . . . ?
C34 O5 C39 C40 -178.7(6) . . . . ?
C34 C33 C32 O6 -178.2(6) . . . . ?
C34 C33 C32 C31 0.2(10) . . . . ?
C54 C53 C52 C51 -58.1(6) . . . . ?
C54 C53 C60 C57 58.3(7) . . . . ?
C54 C55 C91 C96 -179.4(6) . . . . ?
C54 C55 C91 C92 1.9(9) . . . . ?
C54 C55 C59 C51 57.4(6) . . . . ?
C54 C55 C56 C57 -57.0(7) . . . . ?
C64 O14 C69 C70 178.3(8) . . . . ?
C57 C61 C66 C8 178.0(7) . . . . ?
C57 C61 C62 O13 -2.9(11) . . . . ?
C57 C61 C62 C63 -176.3(7) . . . . ?
C22 C23 C24 O3 -179.4(7) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C22 C21 C26 O4 179.5(6) . . . . ?
C22 C21 C26 C25 -0.2(10) . . . . ?
C22 C21 C5 C9 123.9(7) . . . . ?
C22 C21 C5 C4 -116.0(7) . . . . ?
C22 C21 C5 C6 3.5(9) . . . . ?
C27 O4 C26 C21 -175.0(7) . . . . ?
C27 O4 C26 C25 4.7(10) . . . . ?
C72 C71 C76 O10 -177.1(6) . . . . ?
C72 C71 C76 C75 3.1(10) . . . . ?
C72 C71 C51 C58 -0.7(9) . . . . ?
C72 C71 C51 C59 -120.2(7) . . . . ?
C72 C71 C51 C52 118.1(7) . . . . ?
C72 C73 C74 O9 -179.4(7) . . . . ?
C72 C73 C74 C75 2.9(11) . . . . ?
C73 C74 C75 C76 -2.0(11) . . . . ?
C1 C65 C7 C9 -59.1(7) . . . . ?
C1 C65 C7 C10 57.8(7) . . . . ?
C1 C65 C7 C11 -179.6(5) . . . . ?
C1 C2 C3 C4 59.2(7) . . . . ?
C1 C2 C3 C10 -58.6(7) . . . . ?
C1 C2 C3 C41 179.3(5) . . . . ?
C1 C31 C32 O6 -2.8(10) . . . . ?
C1 C31 C32 C33 178.8(6) . . . . ?
C1 C6 C5 C9 58.3(7) . . . . ?
C1 C6 C5 C4 -59.3(7) . . . . ?
C1 C6 C5 C21 -179.8(5) . . . . ?
C11 C7 C10 C3 178.7(5) . . . . ?
C11 C20 C15 C14 -0.3(11) . . . . ?
C43 C44 C45 C46 -2.1(12) . . . . ?
C101 C107 C108 Cl1A -179.5(16) . . . . ?
C101 C107 C1A Cl1B -68.1(10) . . . . ?
C101 C102 C103 C104 4.3(13) . . . . ?
C101 C106 C105 C104 2.4(15) . . . . ?
C37 O6 C32 C33 4.2(10) . . . . ?
C37 O6 C32 C31 -174.2(6) . . . . ?
C39 O5 C34 C33 169.8(6) . . . . ?
C39 O5 C34 C35 -11.6(10) . . . . ?
C44 O7 C47 C48 176.4(8) . . . . ?
C44 C43 C42 O8 -177.0(7) . . . . ?
C44 C43 C42 C41 -1.0(12) . . . . ?
C58 C51 C59 C55 58.5(6) . . . . ?
C58 C51 C52 C53 -58.6(7) . . . . ?
C58 C57 C56 C55 -58.6(6) . . . . ?
C58 C57 C60 C53 57.9(7) . . . . ?
C20 O2 C16 C17 171.8(7) . . . . ?
C20 C15 C14 O1 178.6(7) . . . . ?
C20 C15 C14 C13 -0.3(12) . . . . ?
C21 C26 C25 C24 -0.6(11) . . . . ?
C93 C94 C95 C96 0.7(11) . . . . ?
C59 C55 C91 C96 63.0(8) . . . . ?
C59 C55 C91 C92 -115.7(7) . . . . ?
C59 C55 C54 C53 -60.1(7) . . . . ?
C59 C55 C56 C57 60.1(7) . . . . ?
C59 C51 C58 C57 -58.3(7) . . . . ?
C59 C51 C52 C53 58.5(7) . . . . ?
C46 C41 C42 O8 176.0(6) . . . . ?
C46 C41 C42 C43 0.0(11) . . . . ?
C52 C53 C54 C55 59.9(7) . . . . ?
C52 C53 C60 C57 -57.9(7) . . . . ?
C52 C51 C58 C57 60.2(7) . . . . ?
C52 C51 C59 C55 -58.0(7) . . . . ?
C94 O12 C99 C100 178.3(7) . . . . ?
C94 C93 C92 C91 -1.0(11) . . . . ?
C107 C101 C102 C103 177.4(8) . . . . ?
C107 C101 C106 C105 179.0(8) . . . . ?
C26 O4 C27 C28 176.8(8) . . . . ?
C26 C21 C5 C9 -59.1(9) . . . . ?
C26 C21 C5 C4 61.0(8) . . . . ?
C26 C21 C5 C6 -179.4(6) . . . . ?
C89 O16 C84 C85 179.6(7) . . . . ?
C89 O16 C84 C83 0.6(12) . . . . ?
C45 C46 C41 C3 -178.2(7) . . . . ?
C45 C46 C41 C42 0.0(10) . . . . ?
C41 C3 C10 C7 179.4(5) . . . . ?
C41 C46 C45 C44 1.0(11) . . . . ?
C69 O14 C64 C8 -0.7(12) . . . . ?
C69 O14 C64 C63 -177.7(8) . . . . ?
C56 C55 C91 C96 -59.5(8) . . . . ?
C56 C55 C91 C92 121.8(7) . . . . ?
C56 C55 C54 C53 58.5(7) . . . . ?
C56 C55 C59 C51 -60.2(7) . . . . ?
C56 C57 C58 C51 59.0(6) . . . . ?
C56 C57 C60 C53 -60.1(7) . . . . ?
C32 O6 C37 C38 170.2(7) . . . . ?
C32 C33 C34 O5 178.1(6) . . . . ?
C32 C33 C34 C35 -0.6(10) . . . . ?
C32 C31 C1 C65 60.0(8) . . . . ?
C32 C31 C1 C2 -61.1(8) . . . . ?
C32 C31 C1 C6 -179.5(6) . . . . ?
C97 O11 C96 C91 178.1(7) . . . . ?
C97 O11 C96 C95 -1.8(11) . . . . ?
C66 C61 C57 C58 7.5(9) . . . . ?
C66 C61 C57 C56 127.7(7) . . . . ?
C66 C61 C57 C60 -110.9(7) . . . . ?
C66 C61 C62 O13 175.5(7) . . . . ?
C66 C61 C62 C63 2.0(11) . . . . ?
C5 C9 C7 C65 58.8(7) . . . . ?
C5 C9 C7 C10 -58.0(7) . . . . ?
C5 C9 C7 C11 -178.7(6) . . . . ?
C5 C4 C3 C2 -58.9(7) . . . . ?
C5 C4 C3 C10 59.3(7) . . . . ?
C5 C4 C3 C41 -178.7(5) . . . . ?
C5 C6 C1 C65 -58.1(7) . . . . ?
C5 C6 C1 C2 58.9(7) . . . . ?
C5 C6 C1 C31 178.9(5) . . . . ?
C5 C21 C26 O4 2.3(10) . . . . ?
C5 C21 C26 C25 -177.4(6) . . . . ?
C62 C61 C57 C58 -174.3(6) . . . . ?
C62 C61 C57 C56 -54.0(9) . . . . ?
C62 C61 C57 C60 67.4(9) . . . . ?
C62 C61 C66 C8 -0.3(11) . . . . ?
C62 O13 C67 C68 -168.2(7) . . . . ?
C79 O9 C74 C73 2.0(11) . . . . ?
C79 O9 C74 C75 179.8(6) . . . . ?
C102 C101 C107 O17 -4.8(12) . . . . ?
C102 C101 C107 C108 101.5(14) . . . . ?
C102 C101 C107 C1A 127.0(10) . . . . ?
C102 C101 C106 C105 -4.8(14) . . . . ?
C74 O9 C79 C80 -178.6(7) . . . . ?
C42 O8 C49 C50 -69.6(11) . . . . ?
C42 C43 C44 O7 -177.3(7) . . . . ?
C42 C43 C44 C45 2.0(12) . . . . ?
C14 O1 C18 C19 178.0(7) . . . . ?
C14 C13 C12 C11 0.2(11) . . . . ?
C24 O3 C29 C30 -179.6(7) . . . . ?
C24 C23 C22 C21 -1.2(11) . . . . ?
C95 C96 C91 C55 -177.8(7) . . . . ?
C95 C96 C91 C92 1.1(10) . . . . ?
C18 O1 C14 C13 -3.5(12) . . . . ?
C18 O1 C14 C15 177.7(7) . . . . ?
C99 O12 C94 C93 8.3(11) . . . . ?
C99 O12 C94 C95 -172.2(6) . . . . ?
C8 C64 C63 C62 3.1(13) . . . . ?
C106 C101 C107 O17 171.3(8) . . . . ?
C106 C101 C107 C108 -82.5(15) . . . . ?
C106 C101 C107 C1A -57.0(12) . . . . ?
C106 C101 C102 C103 1.4(13) . . . . ?
C106 C105 C104 C103 4.1(17) . . . . ?
C105 C104 C103 C102 -7.2(15) . . . . ?
C92 C93 C94 O12 -179.9(7) . . . . ?
C92 C93 C94 C95 0.6(11) . . . . ?
C60 C53 C54 C55 -58.9(7) . . . . ?
C60 C53 C52 C51 58.9(7) . . . . ?
C60 C57 C58 C51 -60.4(7) . . . . ?
C60 C57 C56 C55 59.1(7) . . . . ?
C29 O3 C24 C23 3.4(11) . . . . ?
C29 O3 C24 C25 -176.3(6) . . . . ?
C63 C64 C8 C66 -1.4(12) . . . . ?
C67 O13 C62 C61 171.0(7) . . . . ?
C67 O13 C62 C63 -15.6(12) . . . . ?
C87 O15 C86 C85 -5.7(11) . . . . ?
C87 O15 C86 C81 172.2(7) . . . . ?
C47 O7 C44 C43 -166.4(8) . . . . ?
C47 O7 C44 C45 14.3(13) . . . . ?
C49 O8 C42 C43 -18.7(11) . . . . ?
C49 O8 C42 C41 165.1(7) . . . . ?
Cl2 C116 C115 C109 -34(2) . . . . ?
Cl2 C116 C115 O18A 93.0(18) . . . . ?
Cl2 C116 C1B C109 41.3(19) . . . . ?
Cl2 C116 C1B O18B 171.3(11) . . . . ?
C109 C110 C111 C112 0(2) . . . . ?
C110 C109 C115 C116 -42(3) . . . . ?
C110 C109 C115 O18A -169.9(17) . . . . ?
C110 C109 C114 C113 -3(2) . . . . ?
C110 C109 C1B C116 -102.4(16) . . . . ?
C110 C109 C1B O18B 142.7(18) . . . . ?
C115 C109 C110 C111 -178(2) . . . . ?
C115 C109 C114 C113 177.9(18) . . . . ?
C113 C112 C111 C110 -3(3) . . . . ?
C114 C109 C110 C111 2.2(19) . . . . ?
C114 C109 C115 C116 137.7(17) . . . . ?
C114 C109 C115 O18A 9(3) . . . . ?
C114 C109 C1B C116 93(3) . . . . ?
C114 C109 C1B O18B -22(4) . . . . ?
C114 C113 C112 C111 2(3) . . . . ?
C112 C113 C114 C109 1(3) . . . . ?
C1B C109 C110 C111 -169.1(15) . . . . ?
C1B C109 C114 C113 160(3) . . . . ?

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

data_2105091_0m
_database_code_depnum_ccdc_archive 'CCDC 2126625'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 O9'
_chemical_formula_weight         915.17

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.606(6)
_cell_length_b                   14.673(6)
_cell_length_c                   15.496(6)
_cell_angle_alpha                66.376(5)
_cell_angle_beta                 80.644(5)
_cell_angle_gamma                62.069(5)
_cell_volume                     2686.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30499
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         27.660
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11982
_reflns_number_gt                5761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0512P)²+2.3399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11982
_refine_ls_number_parameters     672
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1_1 C 0.0864(2) 0.7981(2) 0.80831(19) 0.0470(6) Uani 1 1 d . U . . .
C2_1 C -0.0114(2) 0.8020(3) 0.8404(2) 0.0564(7) Uani 1 1 d . U . . .
C3_1 C -0.0832(3) 0.8842(3) 0.8719(2) 0.0671(9) Uani 1 1 d . U . . .
H3_1 H -0.146707 0.884444 0.892827 0.081 Uiso 1 1 calc R U . . .
C4_1 C -0.0614(3) 0.9657(3) 0.8725(2) 0.0659(9) Uani 1 1 d . U . . .
C5_1 C 0.0319(3) 0.9658(3) 0.8419(2) 0.0639(8) Uani 1 1 d . U . . .
H5_1 H 0.047388 1.020467 0.841907 0.077 Uiso 1 1 calc R U . . .
C6_1 C 0.1033(2) 0.8818(2) 0.8108(2) 0.0556(7) Uani 1 1 d . U . . .
H6_1 H 0.166594 0.882327 0.790424 0.067 Uiso 1 1 calc R U . . .
C7_1 C 0.1663(2) 0.7092(2) 0.77075(18) 0.0429(6) Uani 1 1 d . U . . .
C8_1 C 0.2681(2) 0.7220(2) 0.74537(19) 0.0450(6) Uani 1 1 d . U . . .
H8A_1 H 0.252187 0.795834 0.698754 0.054 Uiso 1 1 calc R U . . .
H8B_1 H 0.296817 0.714850 0.801239 0.054 Uiso 1 1 calc R U . . .
C9_1 C 0.35006(19) 0.6348(2) 0.70623(17) 0.0409(6) Uani 1 1 d . U . . .
C10_1 C 0.3731(2) 0.5192(2) 0.78139(18) 0.0443(6) Uani 1 1 d . U . . .
H10A_1 H 0.402512 0.510344 0.837655 0.053 Uiso 1 1 calc R U . . .
H10B_1 H 0.423758 0.462800 0.758139 0.053 Uiso 1 1 calc R U . . .
C11_1 C 0.2742(2) 0.5026(2) 0.80643(18) 0.0433(6) Uani 1 1 d . U . . .
C12_1 C 0.1938(2) 0.5913(2) 0.84434(18) 0.0455(6) Uani 1 1 d . U . . .
H12A_1 H 0.131569 0.580737 0.860180 0.055 Uiso 1 1 calc R U . . .
H12B_1 H 0.221645 0.582842 0.901312 0.055 Uiso 1 1 calc R U . . .
C13_1 C 0.1220(2) 0.7233(2) 0.68042(18) 0.0436(6) Uani 1 1 d . U . . .
H13A_1 H 0.104559 0.797716 0.634356 0.052 Uiso 1 1 calc R U . . .
H13B_1 H 0.058930 0.714149 0.694486 0.052 Uiso 1 1 calc R U . . .
C14_1 C 0.20057(19) 0.6376(2) 0.63866(18) 0.0412(6) Uani 1 1 d . U . . .
C15_1 C 0.3017(2) 0.6513(2) 0.61672(18) 0.0424(6) Uani 1 1 d . U . . .
H15A_1 H 0.350975 0.597311 0.590374 0.051 Uiso 1 1 calc R U . . .
H15B_1 H 0.286723 0.724913 0.570164 0.051 Uiso 1 1 calc R U . . .
C16_1 C 0.2278(2) 0.5219(2) 0.71448(18) 0.0438(6) Uani 1 1 d . U . . .
H16A_1 H 0.277115 0.466565 0.689494 0.053 Uiso 1 1 calc R U . . .
H16B_1 H 0.165592 0.511035 0.728970 0.053 Uiso 1 1 calc R U . . .
C17_1 C -0.1172(3) 0.7051(3) 0.8878(3) 0.0914(12) Uani 1 1 d . U . . .
H17A_1 H -0.182240 0.766832 0.857661 0.110 Uiso 1 1 calc R U . . .
H17B_1 H -0.114869 0.699583 0.951952 0.110 Uiso 1 1 calc R U . . .
C18_1 C -0.1082(3) 0.5988(3) 0.8874(3) 0.1048(15) Uani 1 1 d . U . . .
H18A_1 H -0.163205 0.583726 0.922801 0.157 Uiso 1 1 calc R U . . .
H18B_1 H -0.042588 0.538782 0.915571 0.157 Uiso 1 1 calc R U . . .
H18C_1 H -0.113049 0.606215 0.823721 0.157 Uiso 1 1 calc R U . . .
C19_1 C -0.1217(3) 1.1308(3) 0.9051(3) 0.0909(12) Uani 1 1 d . U . . .
H19A_1 H -0.108242 1.172278 0.841786 0.109 Uiso 1 1 calc R U . . .
H19B_1 H -0.062232 1.101066 0.945587 0.109 Uiso 1 1 calc R U . . .
C20_1 C -0.2173(4) 1.2053(4) 0.9405(4) 0.1313(19) Uani 1 1 d . U . . .
H20A_1 H -0.203730 1.257930 0.951401 0.197 Uiso 1 1 calc R U . . .
H20B_1 H -0.236444 1.161430 0.998357 0.197 Uiso 1 1 calc R U . . .
H20C_1 H -0.272843 1.244317 0.894449 0.197 Uiso 1 1 calc R U . . .
C21_1 C 0.4505(2) 0.6490(2) 0.68136(18) 0.0445(6) Uani 1 1 d . U . . .
C22_1 C 0.5377(2) 0.5750(2) 0.6482(2) 0.0507(7) Uani 1 1 d . U . . .
C23_1 C 0.6290(2) 0.5857(3) 0.6298(2) 0.0607(8) Uani 1 1 d . U . . .
H23_1 H 0.685431 0.535444 0.608845 0.073 Uiso 1 1 calc R U . . .
C24_1 C 0.6377(2) 0.6689(3) 0.6420(2) 0.0647(8) Uani 1 1 d . U . . .
C25_1 C 0.5548(2) 0.7443(3) 0.6724(2) 0.0614(8) Uani 1 1 d . U . . .
H25_1 H 0.559465 0.801686 0.680024 0.074 Uiso 1 1 calc R U . . .
C26_1 C 0.4626(2) 0.7324(2) 0.6915(2) 0.0542(7) Uani 1 1 d . U . . .
H26_1 H 0.406687 0.783392 0.712230 0.065 Uiso 1 1 calc R U . . .
C27_1 C 0.3005(2) 0.3843(2) 0.87835(18) 0.0459(6) Uani 1 1 d . U . . .
C28_1 C 0.3437(2) 0.3445(2) 0.96911(19) 0.0504(7) Uani 1 1 d . U . . .
C29_1 C 0.3691(2) 0.2372(2) 1.0313(2) 0.0581(8) Uani 1 1 d . U . . .
H29_1 H 0.398483 0.212708 1.090096 0.070 Uiso 1 1 calc R U . . .
C30_1 C 0.3513(2) 0.1654(2) 1.0073(2) 0.0576(8) Uani 1 1 d . U . . .
C31_1 C 0.3096(2) 0.2002(2) 0.9203(2) 0.0600(8) Uani 1 1 d . U . . .
H31_1 H 0.297615 0.152638 0.903172 0.072 Uiso 1 1 calc R U . . .
C32_1 C 0.2856(2) 0.3085(2) 0.8580(2) 0.0533(7) Uani 1 1 d . U . . .
H32_1 H 0.257674 0.331427 0.798887 0.064 Uiso 1 1 calc R U . . .
C33_1 C 0.15558(19) 0.6519(2) 0.54835(18) 0.0424(6) Uani 1 1 d . U . . .
C34_1 C 0.1450(2) 0.5672(2) 0.5395(2) 0.0490(7) Uani 1 1 d . U . . .
H34_1 H 0.163902 0.500651 0.591335 0.059 Uiso 1 1 calc R U . . .
C35_1 C 0.1079(2) 0.5745(3) 0.4586(2) 0.0570(7) Uani 1 1 d . U . . .
H35_1 H 0.102797 0.514572 0.456500 0.068 Uiso 1 1 calc R U . . .
C36_1 C 0.0793(2) 0.6724(3) 0.3821(2) 0.0571(7) Uani 1 1 d . U . . .
C37_1 C 0.0872(2) 0.7609(3) 0.3867(2) 0.0561(7) Uani 1 1 d . U . . .
H37_1 H 0.067094 0.827399 0.334719 0.067 Uiso 1 1 calc R U . . .
C38_1 C 0.1245(2) 0.7512(2) 0.4678(2) 0.0475(6) Uani 1 1 d . U . . .
C39_1 C 0.6169(2) 0.4062(3) 0.6176(3) 0.0681(9) Uani 1 1 d . U . . .
H39A_1 H 0.668442 0.369278 0.668038 0.082 Uiso 1 1 calc R U . . .
H39B_1 H 0.647243 0.434658 0.558631 0.082 Uiso 1 1 calc R U . . .
C40_1 C 0.5829(3) 0.3271(3) 0.6134(3) 0.0785(10) Uani 1 1 d . U . . .
H40A_1 H 0.642473 0.262429 0.608858 0.118 Uiso 1 1 calc R U . . .
H40B_1 H 0.537747 0.362193 0.559144 0.118 Uiso 1 1 calc R U . . .
H40C_1 H 0.546620 0.305532 0.669349 0.118 Uiso 1 1 calc R U . . .
C41_1 C 0.7483(3) 0.7546(4) 0.6234(4) 0.1017(13) Uani 1 1 d . U . . .
H41A_1 H 0.736206 0.757959 0.685727 0.122 Uiso 1 1 calc R U . . .
H41B_1 H 0.700670 0.824887 0.578631 0.122 Uiso 1 1 calc R U . . .
C42_1 C 0.8609(3) 0.7303(4) 0.5963(4) 0.1297(19) Uani 1 1 d . U . . .
H42A_1 H 0.874812 0.787794 0.597047 0.195 Uiso 1 1 calc R U . . .
H42B_1 H 0.871373 0.728032 0.534295 0.195 Uiso 1 1 calc R U . . .
H42C_1 H 0.906949 0.659960 0.640669 0.195 Uiso 1 1 calc R U . . .
C43_1 C 0.3952(3) 0.3876(3) 1.0829(2) 0.0780(10) Uani 1 1 d . U . . .
H43A_1 H 0.467865 0.334238 1.091097 0.094 Uiso 1 1 calc R U . . .
H43B_1 H 0.356561 0.354081 1.130699 0.094 Uiso 1 1 calc R U . . .
C44_1 C 0.3815(4) 0.4909(3) 1.0916(3) 0.1071(15) Uani 1 1 d . U . . .
H44A_1 H 0.403148 0.473623 1.153824 0.161 Uiso 1 1 calc R U . . .
H44B_1 H 0.309853 0.544305 1.080529 0.161 Uiso 1 1 calc R U . . .
H44C_1 H 0.422812 0.521277 1.046033 0.161 Uiso 1 1 calc R U . . .
C45_1 C 0.3754(3) -0.0211(3) 1.0500(3) 0.0739(10) Uani 1 1 d . U . . .
H45A_1 H 0.421728 -0.031663 0.998687 0.089 Uiso 1 1 calc R U . . .
H45B_1 H 0.305829 0.002559 1.029464 0.089 Uiso 1 1 calc R U . . .
C46_1 C 0.4093(3) -0.1270(3) 1.1345(3) 0.1003(14) Uani 1 1 d . U . . .
H46A_1 H 0.410759 -0.184355 1.118338 0.150 Uiso 1 1 calc R U . . .
H46B_1 H 0.361477 -0.116321 1.184120 0.150 Uiso 1 1 calc R U . . .
H46C_1 H 0.477290 -0.148413 1.155439 0.150 Uiso 1 1 calc R U . . .
C47_1 C 0.0349(4) 0.6067(3) 0.2837(3) 0.0956(13) Uani 1 1 d . U . . .
H47A_1 H -0.011759 0.583200 0.328519 0.115 Uiso 1 1 calc R U . . .
H47B_1 H 0.102570 0.543268 0.292738 0.115 Uiso 1 1 calc R U . . .
C48_1 C -0.0063(4) 0.6527(4) 0.1836(3) 0.1298(19) Uani 1 1 d . U . . .
H48A_1 H -0.018080 0.598446 0.173679 0.195 Uiso 1 1 calc R U . . .
H48B_1 H 0.043461 0.669535 0.139892 0.195 Uiso 1 1 calc R U . . .
H48C_1 H -0.070272 0.719149 0.173935 0.195 Uiso 1 1 calc R U . . .
C49_1 C 0.1123(3) 0.9358(2) 0.3919(2) 0.0690(9) Uani 1 1 d . U . . .
H49A_1 H 0.040495 0.970300 0.371026 0.083 Uiso 1 1 calc R U . . .
H49B_1 H 0.156313 0.918315 0.341099 0.083 Uiso 1 1 calc R U . . .
C50_1 C 0.1325(3) 1.0124(3) 0.4174(3) 0.0908(12) Uani 1 1 d . U . . .
H50A_1 H 0.117716 1.080100 0.363644 0.136 Uiso 1 1 calc R U . . .
H50B_1 H 0.203842 0.977840 0.437087 0.136 Uiso 1 1 calc R U . . .
H50C_1 H 0.088828 1.028722 0.467924 0.136 Uiso 1 1 calc R U . . .
O1_1 O -0.03269(16) 0.72183(18) 0.83768(17) 0.0694(6) Uani 1 1 d . U . . .
O2_1 O -0.1386(2) 1.0431(2) 0.9050(2) 0.0904(8) Uani 1 1 d . U . . .
O3_1 O 0.52785(15) 0.49449(17) 0.63424(14) 0.0580(5) Uani 1 1 d . U . . .
O4_1 O 0.73442(18) 0.6674(2) 0.6221(2) 0.0891(8) Uani 1 1 d . U . . .
O5_1 O 0.35774(17) 0.41826(17) 0.99162(14) 0.0636(6) Uani 1 1 d . U . . .
O6_1 O 0.37759(18) 0.06085(17) 1.07631(16) 0.0734(6) Uani 1 1 d . U . . .
O7_1 O 0.0420(2) 0.6935(2) 0.29645(16) 0.0790(7) Uani 1 1 d . U . . .
O8_1 O 0.13397(16) 0.83718(16) 0.47349(13) 0.0583(5) Uani 1 1 d . U . . .
C1_2 C 0.6094(5) 0.8875(5) 0.3245(4) 0.167(3) Uani 0.637(4) 1 d DG U P A 1
C2_2 C 0.7160(5) 0.8313(5) 0.3416(5) 0.188(3) Uani 0.637(4) 1 d DG U P A 1
H2_2 H 0.744754 0.764250 0.392494 0.226 Uiso 0.637(4) 1 calc R U P A 1
C3_2 C 0.7797(4) 0.8755(7) 0.2828(6) 0.184(3) Uani 0.637(4) 1 d DG U P A 1
H3_2 H 0.851066 0.837950 0.294279 0.221 Uiso 0.637(4) 1 calc R U P A 1
C4_2 C 0.7368(6) 0.9758(7) 0.2068(6) 0.173(3) Uani 0.637(4) 1 d DG U P A 1
H4_2 H 0.779403 1.005308 0.167418 0.207 Uiso 0.637(4) 1 calc R U P A 1
C5_2 C 0.6302(6) 1.0319(5) 0.1896(5) 0.180(3) Uani 0.637(4) 1 d DG U P A 1
H5_2 H 0.601426 1.098968 0.138772 0.216 Uiso 0.637(4) 1 calc R U P A 1
C6_2 C 0.5665(4) 0.9877(5) 0.2485(5) 0.180(3) Uani 0.637(4) 1 d DG U P A 1
H6_2 H 0.495112 1.025269 0.236986 0.216 Uiso 0.637(4) 1 calc R U P A 1
C7_2 C 0.4493(9) 0.9223(12) 0.4209(9) 0.249(5) Uani 0.637(4) 1 d D U P A 1
H7A_2 H 0.415663 0.885652 0.472251 0.298 Uiso 0.637(4) 1 calc R U P A 1
H7B_2 H 0.473417 0.960613 0.443141 0.298 Uiso 0.637(4) 1 calc R U P A 1
C8_2 C 0.5404(7) 0.8368(7) 0.3891(7) 0.204(3) Uani 0.637(4) 1 d D U P A 1
H8A_2 H 0.514921 0.809214 0.355714 0.245 Uiso 0.637(4) 1 calc R U P A 1
H8B_2 H 0.581023 0.774444 0.443800 0.245 Uiso 0.637(4) 1 calc R U P A 1
O1_2 O 0.3773(10) 1.0003(12) 0.3431(10) 0.378(7) Uani 0.637(4) 1 d D U P A 1
H1_2 H 0.343079 1.059260 0.350941 0.567 Uiso 0.637(4) 1 calc R U P A 1
C1_3 C 0.6021(8) 0.9001(12) 0.3795(11) 0.183(4) Uani 0.363(4) 1 d DG U P A 2
C2_3 C 0.6715(10) 0.8057(11) 0.3612(11) 0.171(4) Uani 0.363(4) 1 d DG U P A 2
H2_3 H 0.649693 0.754822 0.362730 0.205 Uiso 0.363(4) 1 calc R U P A 2
C3_3 C 0.7735(10) 0.7874(11) 0.3406(11) 0.191(4) Uani 0.363(4) 1 d DG U P A 2
H3_3 H 0.819921 0.724218 0.328325 0.229 Uiso 0.363(4) 1 calc R U P A 2
C4_3 C 0.8060(9) 0.8634(14) 0.3382(11) 0.205(5) Uani 0.363(4) 1 d DG U P A 2
H4_3 H 0.874269 0.851159 0.324436 0.246 Uiso 0.363(4) 1 calc R U P A 2
C5_3 C 0.7366(12) 0.9578(12) 0.3565(11) 0.217(5) Uani 0.363(4) 1 d DG U P A 2
H5_3 H 0.758389 1.008704 0.354951 0.261 Uiso 0.363(4) 1 calc R U P A 2
C6_3 C 0.6346(11) 0.9762(10) 0.3771(11) 0.209(5) Uani 0.363(4) 1 d DG U P A 2
H6_3 H 0.588161 1.039310 0.389356 0.251 Uiso 0.363(4) 1 calc R U P A 2
C7_3 C 0.4394(15) 0.9361(9) 0.3273(14) 0.201(5) Uani 0.363(4) 1 d D U P A 2
H7A_3 H 0.489653 0.889197 0.295323 0.241 Uiso 0.363(4) 1 calc R U P A 2
H7B_3 H 0.384088 0.913782 0.347345 0.241 Uiso 0.363(4) 1 calc R U P A 2
C8_3 C 0.4910(11) 0.9204(19) 0.4128(13) 0.226(5) Uani 0.363(4) 1 d D U P A 2
H8A_3 H 0.491271 0.857096 0.467005 0.271 Uiso 0.363(4) 1 calc R U P A 2
H8B_3 H 0.456814 0.986286 0.428628 0.271 Uiso 0.363(4) 1 calc R U P A 2
O1_3 O 0.3978(12) 1.0497(9) 0.2637(7) 0.155(4) Uani 0.363(4) 1 d D U P A 2
H1_3 H 0.382397 1.054240 0.213034 0.232 Uiso 0.363(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C6_1 1.377(4) . ?
C1_1 C2_1 1.415(4) . ?
C1_1 C7_1 1.537(4) . ?
C2_1 O1_1 1.367(3) . ?
C2_1 C3_1 1.384(4) . ?
C3_1 C4_1 1.377(4) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.369(4) . ?
C4_1 O2_1 1.375(4) . ?
C5_1 C6_1 1.395(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C7_1 C13_1 1.536(4) . ?
C7_1 C12_1 1.540(4) . ?
C7_1 C8_1 1.552(4) . ?
C8_1 C9_1 1.546(3) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8B_1 0.9700 . ?
C9_1 C10_1 1.535(4) . ?
C9_1 C15_1 1.540(3) . ?
C9_1 C21_1 1.542(4) . ?
C10_1 C11_1 1.539(4) . ?
C10_1 H10A_1 0.9700 . ?
C10_1 H10B_1 0.9700 . ?
C11_1 C27_1 1.539(4) . ?
C11_1 C12_1 1.541(4) . ?
C11_1 C16_1 1.543(4) . ?
C12_1 H12A_1 0.9700 . ?
C12_1 H12B_1 0.9700 . ?
C13_1 C14_1 1.541(3) . ?
C13_1 H13A_1 0.9700 . ?
C13_1 H13B_1 0.9700 . ?
C14_1 C16_1 1.530(4) . ?
C14_1 C33_1 1.539(4) . ?
C14_1 C15_1 1.549(3) . ?
C15_1 H15A_1 0.9700 . ?
C15_1 H15B_1 0.9700 . ?
C16_1 H16A_1 0.9700 . ?
C16_1 H16B_1 0.9700 . ?
C17_1 O1_1 1.416(4) . ?
C17_1 C18_1 1.504(5) . ?
C17_1 H17A_1 0.9700 . ?
C17_1 H17B_1 0.9700 . ?
C18_1 H18A_1 0.9600 . ?
C18_1 H18B_1 0.9600 . ?
C18_1 H18C_1 0.9600 . ?
C19_1 O2_1 1.419(4) . ?
C19_1 C20_1 1.499(5) . ?
C19_1 H19A_1 0.9700 . ?
C19_1 H19B_1 0.9700 . ?
C20_1 H20A_1 0.9600 . ?
C20_1 H20B_1 0.9600 . ?
C20_1 H20C_1 0.9600 . ?
C21_1 C26_1 1.387(4) . ?
C21_1 C22_1 1.415(4) . ?
C22_1 O3_1 1.356(3) . ?
C22_1 C23_1 1.386(4) . ?
C23_1 C24_1 1.371(4) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.374(4) . ?
C24_1 O4_1 1.388(4) . ?
C25_1 C26_1 1.406(4) . ?
C25_1 H25_1 0.9300 . ?
C26_1 H26_1 0.9300 . ?
C27_1 C32_1 1.384(4) . ?
C27_1 C28_1 1.415(4) . ?
C28_1 O5_1 1.368(3) . ?
C28_1 C29_1 1.377(4) . ?
C29_1 C30_1 1.385(4) . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.368(4) . ?
C30_1 O6_1 1.382(3) . ?
C31_1 C32_1 1.393(4) . ?
C31_1 H31_1 0.9300 . ?
C32_1 H32_1 0.9300 . ?
C33_1 C34_1 1.383(4) . ?
C33_1 C38_1 1.412(4) . ?
C34_1 C35_1 1.391(4) . ?
C34_1 H34_1 0.9300 . ?
C35_1 C36_1 1.370(4) . ?
C35_1 H35_1 0.9300 . ?
C36_1 O7_1 1.378(3) . ?
C36_1 C37_1 1.388(4) . ?
C37_1 C38_1 1.380(4) . ?
C37_1 H37_1 0.9300 . ?
C38_1 O8_1 1.368(3) . ?
C39_1 O3_1 1.420(3) . ?
C39_1 C40_1 1.487(4) . ?
C39_1 H39A_1 0.9700 . ?
C39_1 H39B_1 0.9700 . ?
C40_1 H40A_1 0.9600 . ?
C40_1 H40B_1 0.9600 . ?
C40_1 H40C_1 0.9600 . ?
C41_1 O4_1 1.393(4) . ?
C41_1 C42_1 1.535(5) . ?
C41_1 H41A_1 0.9700 . ?
C41_1 H41B_1 0.9700 . ?
C42_1 H42A_1 0.9600 . ?
C42_1 H42B_1 0.9600 . ?
C42_1 H42C_1 0.9600 . ?
C43_1 O5_1 1.419(4) . ?
C43_1 C44_1 1.492(5) . ?
C43_1 H43A_1 0.9700 . ?
C43_1 H43B_1 0.9700 . ?
C44_1 H44A_1 0.9600 . ?
C44_1 H44B_1 0.9600 . ?
C44_1 H44C_1 0.9600 . ?
C45_1 O6_1 1.430(4) . ?
C45_1 C46_1 1.495(5) . ?
C45_1 H45A_1 0.9700 . ?
C45_1 H45B_1 0.9700 . ?
C46_1 H46A_1 0.9600 . ?
C46_1 H46B_1 0.9600 . ?
C46_1 H46C_1 0.9600 . ?
C47_1 O7_1 1.416(4) . ?
C47_1 C48_1 1.519(5) . ?
C47_1 H47A_1 0.9700 . ?
C47_1 H47B_1 0.9700 . ?
C48_1 H48A_1 0.9600 . ?
C48_1 H48B_1 0.9600 . ?
C48_1 H48C_1 0.9600 . ?
C49_1 O8_1 1.424(3) . ?
C49_1 C50_1 1.487(4) . ?
C49_1 H49A_1 0.9700 . ?
C49_1 H49B_1 0.9700 . ?
C50_1 H50A_1 0.9600 . ?
C50_1 H50B_1 0.9600 . ?
C50_1 H50C_1 0.9600 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 C8_2 1.532(8) . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9300 . ?
C6_2 H6_2 0.9300 . ?
C7_2 O1_2 1.4304(11) . ?
C7_2 C8_2 1.519(8) . ?
C7_2 H7A_2 0.9700 . ?
C7_2 H7B_2 0.9700 . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8B_2 0.9700 . ?
O1_2 H1_2 0.8200 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 C8_3 1.544(11) . ?
C2_3 C3_3 1.3900 . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9300 . ?
C6_3 H6_3 0.9300 . ?
C7_3 O1_3 1.4307(11) . ?
C7_3 C8_3 1.515(12) . ?
C7_3 H7A_3 0.9700 . ?
C7_3 H7B_3 0.9700 . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8B_3 0.9700 . ?
O1_3 H1_3 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_1 C1_1 C2_1 114.9(3) . . ?
C6_1 C1_1 C7_1 122.5(3) . . ?
C2_1 C1_1 C7_1 122.6(2) . . ?
O1_1 C2_1 C3_1 121.1(3) . . ?
O1_1 C2_1 C1_1 117.2(2) . . ?
C3_1 C2_1 C1_1 121.7(3) . . ?
C4_1 C3_1 C2_1 120.5(3) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C5_1 C4_1 O2_1 124.5(3) . . ?
C5_1 C4_1 C3_1 120.1(3) . . ?
O2_1 C4_1 C3_1 115.4(3) . . ?
C4_1 C5_1 C6_1 118.4(3) . . ?
C4_1 C5_1 H5_1 120.8 . . ?
C6_1 C5_1 H5_1 120.8 . . ?
C1_1 C6_1 C5_1 124.4(3) . . ?
C1_1 C6_1 H6_1 117.8 . . ?
C5_1 C6_1 H6_1 117.8 . . ?
C13_1 C7_1 C1_1 109.2(2) . . ?
C13_1 C7_1 C12_1 109.7(2) . . ?
C1_1 C7_1 C12_1 111.2(2) . . ?
C13_1 C7_1 C8_1 107.6(2) . . ?
C1_1 C7_1 C8_1 111.2(2) . . ?
C12_1 C7_1 C8_1 107.9(2) . . ?
C9_1 C8_1 C7_1 112.7(2) . . ?
C9_1 C8_1 H8A_1 109.1 . . ?
C7_1 C8_1 H8A_1 109.1 . . ?
C9_1 C8_1 H8B_1 109.1 . . ?
C7_1 C8_1 H8B_1 109.1 . . ?
H8A_1 C8_1 H8B_1 107.8 . . ?
C10_1 C9_1 C15_1 110.2(2) . . ?
C10_1 C9_1 C21_1 110.4(2) . . ?
C15_1 C9_1 C21_1 109.5(2) . . ?
C10_1 C9_1 C8_1 107.7(2) . . ?
C15_1 C9_1 C8_1 107.0(2) . . ?
C21_1 C9_1 C8_1 111.9(2) . . ?
C9_1 C10_1 C11_1 111.3(2) . . ?
C9_1 C10_1 H10A_1 109.4 . . ?
C11_1 C10_1 H10A_1 109.4 . . ?
C9_1 C10_1 H10B_1 109.4 . . ?
C11_1 C10_1 H10B_1 109.4 . . ?
H10A_1 C10_1 H10B_1 108.0 . . ?
C27_1 C11_1 C10_1 110.1(2) . . ?
C27_1 C11_1 C12_1 111.6(2) . . ?
C10_1 C11_1 C12_1 109.5(2) . . ?
C27_1 C11_1 C16_1 110.5(2) . . ?
C10_1 C11_1 C16_1 107.6(2) . . ?
C12_1 C11_1 C16_1 107.5(2) . . ?
C7_1 C12_1 C11_1 111.0(2) . . ?
C7_1 C12_1 H12A_1 109.4 . . ?
C11_1 C12_1 H12A_1 109.4 . . ?
C7_1 C12_1 H12B_1 109.4 . . ?
C11_1 C12_1 H12B_1 109.4 . . ?
H12A_1 C12_1 H12B_1 108.0 . . ?
C7_1 C13_1 C14_1 111.2(2) . . ?
C7_1 C13_1 H13A_1 109.4 . . ?
C14_1 C13_1 H13A_1 109.4 . . ?
C7_1 C13_1 H13B_1 109.4 . . ?
C14_1 C13_1 H13B_1 109.4 . . ?
H13A_1 C13_1 H13B_1 108.0 . . ?
C16_1 C14_1 C33_1 111.6(2) . . ?
C16_1 C14_1 C13_1 107.5(2) . . ?
C33_1 C14_1 C13_1 110.9(2) . . ?
C16_1 C14_1 C15_1 107.3(2) . . ?
C33_1 C14_1 C15_1 109.9(2) . . ?
C13_1 C14_1 C15_1 109.6(2) . . ?
C9_1 C15_1 C14_1 111.2(2) . . ?
C9_1 C15_1 H15A_1 109.4 . . ?
C14_1 C15_1 H15A_1 109.4 . . ?
C9_1 C15_1 H15B_1 109.4 . . ?
C14_1 C15_1 H15B_1 109.4 . . ?
H15A_1 C15_1 H15B_1 108.0 . . ?
C14_1 C16_1 C11_1 113.7(2) . . ?
C14_1 C16_1 H16A_1 108.8 . . ?
C11_1 C16_1 H16A_1 108.8 . . ?
C14_1 C16_1 H16B_1 108.8 . . ?
C11_1 C16_1 H16B_1 108.8 . . ?
H16A_1 C16_1 H16B_1 107.7 . . ?
O1_1 C17_1 C18_1 107.4(3) . . ?
O1_1 C17_1 H17A_1 110.2 . . ?
C18_1 C17_1 H17A_1 110.2 . . ?
O1_1 C17_1 H17B_1 110.2 . . ?
C18_1 C17_1 H17B_1 110.2 . . ?
H17A_1 C17_1 H17B_1 108.5 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C17_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
O2_1 C19_1 C20_1 107.8(4) . . ?
O2_1 C19_1 H19A_1 110.1 . . ?
C20_1 C19_1 H19A_1 110.1 . . ?
O2_1 C19_1 H19B_1 110.1 . . ?
C20_1 C19_1 H19B_1 110.1 . . ?
H19A_1 C19_1 H19B_1 108.5 . . ?
C19_1 C20_1 H20A_1 109.5 . . ?
C19_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C19_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C26_1 C21_1 C22_1 115.5(3) . . ?
C26_1 C21_1 C9_1 122.9(2) . . ?
C22_1 C21_1 C9_1 121.6(2) . . ?
O3_1 C22_1 C23_1 121.5(3) . . ?
O3_1 C22_1 C21_1 117.4(2) . . ?
C23_1 C22_1 C21_1 121.1(3) . . ?
C24_1 C23_1 C22_1 121.3(3) . . ?
C24_1 C23_1 H23_1 119.4 . . ?
C22_1 C23_1 H23_1 119.4 . . ?
C23_1 C24_1 C25_1 120.1(3) . . ?
C23_1 C24_1 O4_1 114.4(3) . . ?
C25_1 C24_1 O4_1 125.5(3) . . ?
C24_1 C25_1 C26_1 118.3(3) . . ?
C24_1 C25_1 H25_1 120.9 . . ?
C26_1 C25_1 H25_1 120.9 . . ?
C21_1 C26_1 C25_1 123.8(3) . . ?
C21_1 C26_1 H26_1 118.1 . . ?
C25_1 C26_1 H26_1 118.1 . . ?
C32_1 C27_1 C28_1 115.2(3) . . ?
C32_1 C27_1 C11_1 122.3(2) . . ?
C28_1 C27_1 C11_1 122.5(2) . . ?
O5_1 C28_1 C29_1 122.2(3) . . ?
O5_1 C28_1 C27_1 116.4(2) . . ?
C29_1 C28_1 C27_1 121.3(3) . . ?
C28_1 C29_1 C30_1 120.8(3) . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C31_1 C30_1 O6_1 124.5(3) . . ?
C31_1 C30_1 C29_1 120.0(3) . . ?
O6_1 C30_1 C29_1 115.5(3) . . ?
C30_1 C31_1 C32_1 118.3(3) . . ?
C30_1 C31_1 H31_1 120.8 . . ?
C32_1 C31_1 H31_1 120.8 . . ?
C27_1 C32_1 C31_1 124.3(3) . . ?
C27_1 C32_1 H32_1 117.9 . . ?
C31_1 C32_1 H32_1 117.9 . . ?
C34_1 C33_1 C38_1 115.1(2) . . ?
C34_1 C33_1 C14_1 122.2(2) . . ?
C38_1 C33_1 C14_1 122.7(2) . . ?
C33_1 C34_1 C35_1 124.6(3) . . ?
C33_1 C34_1 H34_1 117.7 . . ?
C35_1 C34_1 H34_1 117.7 . . ?
C36_1 C35_1 C34_1 118.2(3) . . ?
C36_1 C35_1 H35_1 120.9 . . ?
C34_1 C35_1 H35_1 120.9 . . ?
C35_1 C36_1 O7_1 125.8(3) . . ?
C35_1 C36_1 C37_1 120.1(3) . . ?
O7_1 C36_1 C37_1 114.1(3) . . ?
C38_1 C37_1 C36_1 120.5(3) . . ?
C38_1 C37_1 H37_1 119.7 . . ?
C36_1 C37_1 H37_1 119.7 . . ?
O8_1 C38_1 C37_1 121.5(3) . . ?
O8_1 C38_1 C33_1 117.0(2) . . ?
C37_1 C38_1 C33_1 121.5(3) . . ?
O3_1 C39_1 C40_1 107.3(3) . . ?
O3_1 C39_1 H39A_1 110.2 . . ?
C40_1 C39_1 H39A_1 110.2 . . ?
O3_1 C39_1 H39B_1 110.2 . . ?
C40_1 C39_1 H39B_1 110.2 . . ?
H39A_1 C39_1 H39B_1 108.5 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
O4_1 C41_1 C42_1 106.1(3) . . ?
O4_1 C41_1 H41A_1 110.5 . . ?
C42_1 C41_1 H41A_1 110.5 . . ?
O4_1 C41_1 H41B_1 110.5 . . ?
C42_1 C41_1 H41B_1 110.5 . . ?
H41A_1 C41_1 H41B_1 108.7 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
O5_1 C43_1 C44_1 107.3(3) . . ?
O5_1 C43_1 H43A_1 110.3 . . ?
C44_1 C43_1 H43A_1 110.3 . . ?
O5_1 C43_1 H43B_1 110.3 . . ?
C44_1 C43_1 H43B_1 110.3 . . ?
H43A_1 C43_1 H43B_1 108.5 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
O6_1 C45_1 C46_1 107.6(3) . . ?
O6_1 C45_1 H45A_1 110.2 . . ?
C46_1 C45_1 H45A_1 110.2 . . ?
O6_1 C45_1 H45B_1 110.2 . . ?
C46_1 C45_1 H45B_1 110.2 . . ?
H45A_1 C45_1 H45B_1 108.5 . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C45_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
O7_1 C47_1 C48_1 106.8(3) . . ?
O7_1 C47_1 H47A_1 110.4 . . ?
C48_1 C47_1 H47A_1 110.4 . . ?
O7_1 C47_1 H47B_1 110.4 . . ?
C48_1 C47_1 H47B_1 110.4 . . ?
H47A_1 C47_1 H47B_1 108.6 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
O8_1 C49_1 C50_1 107.7(3) . . ?
O8_1 C49_1 H49A_1 110.2 . . ?
C50_1 C49_1 H49A_1 110.2 . . ?
O8_1 C49_1 H49B_1 110.2 . . ?
C50_1 C49_1 H49B_1 110.2 . . ?
H49A_1 C49_1 H49B_1 108.5 . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C2_1 O1_1 C17_1 119.9(2) . . ?
C4_1 O2_1 C19_1 118.0(3) . . ?
C22_1 O3_1 C39_1 119.9(2) . . ?
C24_1 O4_1 C41_1 118.8(3) . . ?
C28_1 O5_1 C43_1 120.4(2) . . ?
C30_1 O6_1 C45_1 117.3(3) . . ?
C36_1 O7_1 C47_1 118.3(3) . . ?
C38_1 O8_1 C49_1 119.3(2) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C8_2 119.4(4) . . ?
C6_2 C1_2 C8_2 120.6(4) . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
O1_2 C7_2 C8_2 109.0(7) . . ?
O1_2 C7_2 H7A_2 109.9 . . ?
C8_2 C7_2 H7A_2 109.9 . . ?
O1_2 C7_2 H7B_2 109.9 . . ?
C8_2 C7_2 H7B_2 109.9 . . ?
H7A_2 C7_2 H7B_2 108.3 . . ?
C7_2 C8_2 C1_2 111.0(8) . . ?
C7_2 C8_2 H8A_2 109.4 . . ?
C1_2 C8_2 H8A_2 109.4 . . ?
C7_2 C8_2 H8B_2 109.4 . . ?
C1_2 C8_2 H8B_2 109.4 . . ?
H8A_2 C8_2 H8B_2 108.0 . . ?
C7_2 O1_2 H1_2 109.5 . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 C8_3 123.1(10) . . ?
C6_3 C1_3 C8_3 116.6(9) . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
O1_3 C7_3 C8_3 110.8(12) . . ?
O1_3 C7_3 H7A_3 109.5 . . ?
C8_3 C7_3 H7A_3 109.5 . . ?
O1_3 C7_3 H7B_3 109.5 . . ?
C8_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 108.1 . . ?
C7_3 C8_3 C1_3 102.4(12) . . ?
C7_3 C8_3 H8A_3 111.3 . . ?
C1_3 C8_3 H8A_3 111.3 . . ?
C7_3 C8_3 H8B_3 111.3 . . ?
C1_3 C8_3 H8B_3 111.3 . . ?
H8A_3 C8_3 H8B_3 109.2 . . ?
C7_3 O1_3 H1_3 109.5 . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_2104086_org_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2126630'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_vrf_PLAT420_2104086_org_0m_a_sq 
;
PROBLEM: D-H Bond Without Acceptor O1_3 --H1_3   Please Check
RESPONSE: This is due to disorder of molecule
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68.83 H89.66 O10'
_chemical_formula_weight         1077.03

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

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   24.169(7)
_cell_length_b                   24.169(7)
_cell_length_c                   18.917(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9570(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7445
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.75

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             3496
_exptl_transmission_factor_min   0.97
_exptl_transmission_factor_max   0.99
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92494
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.451
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5853
_reflns_number_gt                2852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_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-2014/7 (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)+(0.1475P)²+3.0569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5853
_refine_ls_number_parameters     440
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2676
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      1.024
_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
C1_1 C 0.46572(14) 0.84524(15) 0.37406(15) 0.0532(8) Uani 1 1 d . U . . .
C2_1 C 0.43665(15) 0.77955(15) 0.37024(16) 0.0596(8) Uani 1 1 d . U . . .
H2_1 H 0.4151 0.7597 0.3289 0.072 Uiso 1 1 calc R U . . .
C3_1 C 0.43766(16) 0.74104(16) 0.42469(18) 0.0658(9) Uani 1 1 d . U . . .
H3_1 H 0.4174 0.6969 0.4193 0.079 Uiso 1 1 calc R U . . .
C4_1 C 0.46906(16) 0.76939(17) 0.48634(18) 0.0663(9) Uani 1 1 d . U . . .
C5_1 C 0.49985(15) 0.83541(16) 0.49293(16) 0.0623(8) Uani 1 1 d . U . . .
H5_1 H 0.5212 0.8547 0.5346 0.075 Uiso 1 1 calc R U . . .
C6_1 C 0.49895(15) 0.87261(15) 0.43806(16) 0.0571(8) Uani 1 1 d . U . . .
C7_1 C 0.46457(14) 0.88636(14) 0.31268(15) 0.0519(7) Uani 1 1 d . U . . .
C8_1 C 0.39578(15) 0.92905(15) 0.21487(15) 0.0562(8) Uani 1 1 d . U . . .
H8A_1 H 0.3520 0.9024 0.2304 0.067 Uiso 1 1 calc R U . . .
H8B_1 H 0.3960 0.9561 0.1768 0.067 Uiso 1 1 calc R U . . .
C9_1 C 0.43658(14) 0.97127(14) 0.27699(15) 0.0539(8) Uani 1 1 d . U . . .
C10_1 C 0.41070(15) 1.01443(15) 0.30183(15) 0.0572(8) Uani 1 1 d . U . . .
C11_1 C 0.44730(17) 1.08083(17) 0.30041(17) 0.0670(9) Uani 1 1 d . U . . .
H11_1 H 0.4893 1.0992 0.2848 0.080 Uiso 1 1 calc R U . . .
C12_1 C 0.42503(19) 1.12134(18) 0.32088(19) 0.0736(10) Uani 1 1 d . U . . .
H12_1 H 0.4518 1.1654 0.3199 0.088 Uiso 1 1 calc R U . . .
C13_1 C 0.3634(2) 1.09528(19) 0.3424(2) 0.0775(10) Uani 1 1 d . U . . .
C14_1 C 0.32499(18) 1.03003(18) 0.3470(2) 0.0751(10) Uani 1 1 d . U . . .
H14_1 H 0.2833 1.0126 0.3633 0.090 Uiso 1 1 calc R U . . .
C15_1 C 0.34803(16) 0.99004(17) 0.32748(17) 0.0639(8) Uani 1 1 d . U . . .
C16_1 C 0.4399(2) 0.66983(19) 0.5437(2) 0.0969(13) Uani 1 1 d . U . . .
H16A_1 H 0.4579 0.6548 0.5079 0.116 Uiso 1 1 calc R U . . .
H16B_1 H 0.3952 0.6535 0.5326 0.116 Uiso 1 1 calc R U . . .
C17_1 C 0.4461(3) 0.6468(2) 0.6150(3) 0.135(2) Uani 1 1 d . U . . .
H17A_1 H 0.4251 0.6010 0.6149 0.202 Uiso 1 1 calc R U . . .
H17B_1 H 0.4266 0.6605 0.6499 0.202 Uiso 1 1 calc R U . . .
H17C_1 H 0.4905 0.6641 0.6261 0.202 Uiso 1 1 calc R U . . .
C18_1 C 0.56742(16) 0.96910(15) 0.50391(18) 0.0674(9) Uani 1 1 d . U . . .
H18A_1 H 0.5965 0.9536 0.5149 0.081 Uiso 1 1 calc R U . . .
H18B_1 H 0.5396 0.9611 0.5442 0.081 Uiso 1 1 calc R U . . .
C19_1 C 0.60410(19) 1.03920(17) 0.4873(2) 0.0831(11) Uani 1 1 d . U . . .
H19A_1 H 0.6303 1.0462 0.4464 0.125 Uiso 1 1 calc R U . . .
H19B_1 H 0.6307 1.0620 0.5268 0.125 Uiso 1 1 calc R U . . .
H19C_1 H 0.5748 1.0542 0.4781 0.125 Uiso 1 1 calc R U . . .
C20_1 C 0.43685(15) 0.92842(15) 0.33728(15) 0.0566(8) Uani 1 1 d . U . . .
H20A_1 H 0.4621 0.9551 0.3764 0.068 Uiso 1 1 calc R U . . .
H20B_1 H 0.3935 0.9013 0.3541 0.068 Uiso 1 1 calc R U . . .
C21_1 C 0.42273(10) 0.8455(2) 0.2500 0.0556(11) Uani 1 2 d S TU P . .
H21A_1 H 0.4388 0.8181 0.2335 0.067 Uiso 0.5 1 calc R U P . .
H21B_1 H 0.3793 0.8181 0.2666 0.067 Uiso 0.5 1 calc R U P . .
C22_1 C 0.50573(10) 1.0115(2) 0.2500 0.0572(11) Uani 1 2 d S TU P . .
H22A_1 H 0.5066 1.0388 0.2120 0.069 Uiso 0.5 1 calc R U P . .
H22B_1 H 0.5322 1.0388 0.2880 0.069 Uiso 0.5 1 calc R U P . .
C23_1 C 0.3720(3) 1.1985(2) 0.3573(3) 0.1191(16) Uani 1 1 d . U . . .
H23A_1 H 0.3939 1.2109 0.3122 0.143 Uiso 1 1 calc R U . . .
H23B_1 H 0.4038 1.2152 0.3946 0.143 Uiso 1 1 calc R U . . .
C24_1 C 0.3282(3) 1.2250(3) 0.3643(5) 0.187(3) Uani 1 1 d . U . . .
H24A_1 H 0.3497 1.2686 0.3485 0.280 Uiso 1 1 calc R U . . .
H24B_1 H 0.3160 1.2231 0.4129 0.280 Uiso 1 1 calc R U . . .
H24C_1 H 0.2908 1.2003 0.3359 0.280 Uiso 1 1 calc R U . . .
C25_1 C 0.2484(2) 0.8956(2) 0.3560(4) 0.1259(18) Uani 1 1 d . U . . .
H25A_1 H 0.2221 0.9029 0.3229 0.151 Uiso 1 1 calc R U . . .
H25B_1 H 0.2458 0.9120 0.4020 0.151 Uiso 1 1 calc R U . . .
C26_1 C 0.2272(3) 0.8252(3) 0.3603(5) 0.210(4) Uani 1 1 d . U . . .
H26A_1 H 0.2412 0.8128 0.3189 0.315 Uiso 1 1 calc R U . . .
H26B_1 H 0.1814 0.8008 0.3633 0.315 Uiso 1 1 calc R U . . .
H26C_1 H 0.2454 0.8174 0.4016 0.315 Uiso 1 1 calc R U . . .
O1_1 O 0.47310(13) 0.73783(12) 0.54490(13) 0.0860(8) Uani 1 1 d . U . . .
O2_1 O 0.53070(11) 0.93785(10) 0.44251(11) 0.0687(7) Uani 1 1 d . U . . .
O3_1 O 0.33480(14) 1.13006(14) 0.36215(18) 0.1067(10) Uani 1 1 d . U . . .
O4_1 O 0.31145(11) 0.92469(11) 0.33267(14) 0.0767(7) Uani 1 1 d . U . . .
C1_2 C 0.0535(6) 0.7359(7) 0.4013(8) 0.158(5) Uani 0.415(5) 1 d D U P A -1
H1A_2 H 0.0410 0.7203 0.3539 0.237 Uiso 0.415(5) 1 calc R U P A -1
H1B_2 H 0.0188 0.7110 0.4330 0.237 Uiso 0.415(5) 1 calc R U P A -1
H1C_2 H 0.0900 0.7324 0.4146 0.237 Uiso 0.415(5) 1 calc R U P A -1
C2_2 C 0.0707(4) 0.8061(4) 0.4049(6) 0.123(3) Uani 0.415(5) 1 d DG U P A -1
C3_2 C 0.1113(5) 0.8463(4) 0.4572(5) 0.130(3) Uani 0.415(5) 1 d DG U P A -1
H3_2 H 0.1283 0.8307 0.4905 0.155 Uiso 0.415(5) 1 calc R U P A -1
C4_2 C 0.1263(5) 0.9098(4) 0.4598(5) 0.133(3) Uani 0.415(5) 1 d DG U P A -1
H4_2 H 0.1534 0.9366 0.4949 0.160 Uiso 0.415(5) 1 calc R U P A -1
C5_2 C 0.1007(4) 0.9331(4) 0.4101(4) 0.132(3) Uani 0.415(5) 1 d DG U P A -1
C6_2 C 0.0601(5) 0.8930(4) 0.3578(5) 0.131(3) Uani 0.415(5) 1 d DG U P A -1
H6_2 H 0.0430 0.9086 0.3246 0.157 Uiso 0.415(5) 1 calc R U P A -1
C7_2 C 0.0451(5) 0.8295(4) 0.3552(5) 0.128(3) Uani 0.415(5) 1 d DG U P A -1
H7_2 H 0.0180 0.8026 0.3202 0.153 Uiso 0.415(5) 1 calc R U P A -1
C8_2 C 0.1176(5) 1.0031(7) 0.4123(6) 0.151(3) Uani 0.415(5) 1 d D U P A -1
H8_2 H 0.1559 1.0290 0.4409 0.182 Uiso 0.415(5) 1 calc R U P A -1
C9_2 C 0.0613(6) 1.0047(7) 0.4413(7) 0.123(4) Uani 0.415(5) 1 d D U P A -1
H9A_2 H 0.0539 1.0340 0.4144 0.185 Uiso 0.415(5) 1 calc R U P A -1
H9B_2 H 0.0693 1.0183 0.4898 0.185 Uiso 0.415(5) 1 calc R U P A -1
H9C_2 H 0.0244 0.9627 0.4386 0.185 Uiso 0.415(5) 1 calc R U P A -1
C10_2 C 0.1287(6) 1.0243(10) 0.3340(8) 0.170(4) Uani 0.415(5) 1 d D U P A -1
H10A_2 H 0.1468 1.0702 0.3302 0.203 Uiso 0.415(5) 1 calc R U P A -1
H10B_2 H 0.1574 1.0124 0.3115 0.203 Uiso 0.415(5) 1 calc R U P A -1
O1_2 O 0.0650(4) 0.9903(5) 0.3015(6) 0.141(3) Uani 0.415(5) 1 d D U P A -1
H1_2 H 0.0676 1.0002 0.2597 0.212 Uiso 0.415(5) 1 calc R U P A -1
C1_3 C 0.0673(6) 0.7540(5) 0.4523(6) 0.140(3) Uani 0.585(5) 1 d . U P A -2
H1A_3 H 0.0769 0.7339 0.4142 0.210 Uiso 0.585(5) 1 calc R U P A -2
H1B_3 H 0.0232 0.7280 0.4654 0.210 Uiso 0.585(5) 1 calc R U P A -2
H1C_3 H 0.0939 0.7588 0.4922 0.210 Uiso 0.585(5) 1 calc R U P A -2
C2_3 C 0.0795(4) 0.8184(3) 0.4290(4) 0.121(2) Uani 0.585(5) 1 d G U P A -2
C3_3 C 0.1044(4) 0.8706(4) 0.4744(3) 0.133(3) Uani 0.585(5) 1 d G U P A -2
H3_3 H 0.1159 0.8667 0.5203 0.159 Uiso 0.585(5) 1 calc R U P A -2
C4_3 C 0.1123(4) 0.9287(3) 0.4512(4) 0.134(3) Uani 0.585(5) 1 d G U P A -2
H4_3 H 0.1290 0.9637 0.4816 0.161 Uiso 0.585(5) 1 calc R U P A -2
C5_3 C 0.0952(4) 0.9346(3) 0.3827(5) 0.129(2) Uani 0.585(5) 1 d G U P A -2
C6_3 C 0.0702(4) 0.8824(4) 0.3373(4) 0.139(3) Uani 0.585(5) 1 d G U P A -2
H6_3 H 0.0587 0.8863 0.2914 0.167 Uiso 0.585(5) 1 calc R U P A -2
C7_3 C 0.0623(4) 0.8243(3) 0.3605(4) 0.125(2) Uani 0.585(5) 1 d G U P A -2
H7_3 H 0.0456 0.7894 0.3301 0.150 Uiso 0.585(5) 1 calc R U P A -2
C8_3 C 0.1012(6) 1.0000(6) 0.3707(8) 0.146(3) Uani 0.585(5) 1 d . U P A -2
H8_3 H 0.1088 1.0139 0.4202 0.175 Uiso 0.585(5) 1 calc R U P A -2
O1_3 O 0.1663(4) 1.0471(4) 0.3438(6) 0.187(3) Uani 0.585(5) 1 d . U P A -2
H1_3 H 0.1932 1.0526 0.3737 0.281 Uiso 0.585(5) 1 calc R U P A -2
C10_3 C 0.0475(6) 0.9980(6) 0.3641(9) 0.163(4) Uani 0.585(5) 1 d . U P A -2
H10A_3 H 0.0488 1.0223 0.3234 0.196 Uiso 0.585(5) 1 calc R U P A -2
H10B_3 H 0.0394 1.0157 0.4056 0.196 Uiso 0.585(5) 1 calc R U P A -2
H10C_3 H 0.0141 0.9544 0.3584 0.196 Uiso 0.585(5) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.380(4) . ?
C1_1 C6_1 1.420(4) . ?
C1_1 C7_1 1.538(4) . ?
C2_1 C3_1 1.397(4) . ?
C3_1 C4_1 1.373(5) . ?
C4_1 O1_1 1.376(4) . ?
C4_1 C5_1 1.388(5) . ?
C5_1 C6_1 1.380(4) . ?
C6_1 O2_1 1.368(4) . ?
C7_1 C20_1 1.542(4) . ?
C7_1 C8_1 1.543(4) 5 ?
C7_1 C21_1 1.551(4) . ?
C8_1 C7_1 1.543(4) 5 ?
C8_1 C9_1 1.545(4) . ?
C9_1 C10_1 1.534(4) . ?
C9_1 C22_1 1.541(4) . ?
C9_1 C20_1 1.543(4) . ?
C10_1 C11_1 1.393(5) . ?
C10_1 C15_1 1.409(4) . ?
C11_1 C12_1 1.387(5) . ?
C12_1 C13_1 1.357(5) . ?
C13_1 C14_1 1.376(5) . ?
C13_1 O3_1 1.381(4) . ?
C14_1 C15_1 1.385(5) . ?
C15_1 O4_1 1.375(4) . ?
C16_1 O1_1 1.424(5) . ?
C16_1 C17_1 1.495(6) . ?
C18_1 O2_1 1.427(4) . ?
C18_1 C19_1 1.501(5) . ?
C21_1 C7_1 1.551(4) 5 ?
C22_1 C9_1 1.541(4) 5 ?
C23_1 O3_1 1.438(5) . ?
C23_1 C24_1 1.490(7) . ?
C25_1 O4_1 1.393(4) . ?
C25_1 C26_1 1.514(7) . ?
C1_2 C2_2 1.535(13) . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C8_2 1.530(13) . ?
C6_2 C7_2 1.3900 . ?
C8_2 C9_2 1.484(9) . ?
C8_2 C10_2 1.545(10) . ?
C10_2 O1_2 1.471(10) . ?
C1_3 C2_3 1.500(11) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C5_3 C8_3 1.529(12) . ?
C6_3 C7_3 1.3900 . ?
C8_3 C10_3 1.280(13) . ?
C8_3 O1_3 1.498(14) . ?

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
C2_1 C1_1 C6_1 115.1(3) . . ?
C2_1 C1_1 C7_1 122.7(3) . . ?
C6_1 C1_1 C7_1 122.1(3) . . ?
C1_1 C2_1 C3_1 124.0(3) . . ?
C4_1 C3_1 C2_1 118.9(3) . . ?
C3_1 C4_1 O1_1 125.6(3) . . ?
C3_1 C4_1 C5_1 119.6(3) . . ?
O1_1 C4_1 C5_1 114.8(3) . . ?
C6_1 C5_1 C4_1 120.5(3) . . ?
O2_1 C6_1 C5_1 121.5(3) . . ?
O2_1 C6_1 C1_1 116.7(3) . . ?
C5_1 C6_1 C1_1 121.8(3) . . ?
C1_1 C7_1 C20_1 110.6(2) . . ?
C1_1 C7_1 C8_1 109.0(2) . 5 ?
C20_1 C7_1 C8_1 109.8(2) . 5 ?
C1_1 C7_1 C21_1 112.5(3) . . ?
C20_1 C7_1 C21_1 106.9(2) . . ?
C8_1 C7_1 C21_1 108.0(2) 5 . ?
C7_1 C8_1 C9_1 111.1(2) 5 . ?
C10_1 C9_1 C22_1 110.8(3) . . ?
C10_1 C9_1 C20_1 111.7(2) . . ?
C22_1 C9_1 C20_1 107.5(2) . . ?
C10_1 C9_1 C8_1 109.8(2) . . ?
C22_1 C9_1 C8_1 107.3(2) . . ?
C20_1 C9_1 C8_1 109.5(2) . . ?
C11_1 C10_1 C15_1 114.8(3) . . ?
C11_1 C10_1 C9_1 122.5(3) . . ?
C15_1 C10_1 C9_1 122.7(3) . . ?
C12_1 C11_1 C10_1 124.1(3) . . ?
C13_1 C12_1 C11_1 118.6(3) . . ?
C12_1 C13_1 C14_1 120.4(3) . . ?
C12_1 C13_1 O3_1 124.5(3) . . ?
C14_1 C13_1 O3_1 115.1(3) . . ?
C13_1 C14_1 C15_1 120.5(4) . . ?
O4_1 C15_1 C14_1 122.1(3) . . ?
O4_1 C15_1 C10_1 116.4(3) . . ?
C14_1 C15_1 C10_1 121.5(3) . . ?
O1_1 C16_1 C17_1 108.2(4) . . ?
O2_1 C18_1 C19_1 106.7(3) . . ?
C7_1 C20_1 C9_1 111.6(2) . . ?
C7_1 C21_1 C7_1 113.0(3) 5 . ?
C9_1 C22_1 C9_1 113.8(3) 5 . ?
O3_1 C23_1 C24_1 108.6(4) . . ?
O4_1 C25_1 C26_1 104.8(4) . . ?
C4_1 O1_1 C16_1 118.2(3) . . ?
C6_1 O2_1 C18_1 120.1(2) . . ?
C13_1 O3_1 C23_1 117.9(3) . . ?
C15_1 O4_1 C25_1 121.0(3) . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C3_2 C2_2 C1_2 120.7(4) . . ?
C7_2 C2_2 C1_2 119.3(4) . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C8_2 119.7(4) . . ?
C4_2 C5_2 C8_2 120.3(4) . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C9_2 C8_2 C5_2 107.2(9) . . ?
C9_2 C8_2 C10_2 110.9(12) . . ?
C5_2 C8_2 C10_2 104.3(11) . . ?
O1_2 C10_2 C8_2 104.8(9) . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C3_3 C2_3 C1_3 122.2(7) . . ?
C7_3 C2_3 C1_3 117.8(7) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 C8_3 111.4(8) . . ?
C6_3 C5_3 C8_3 128.3(7) . . ?
C5_3 C6_3 C7_3 120.0 . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C10_3 C8_3 O1_3 131.0(11) . . ?
C10_3 C8_3 C5_3 113.8(11) . . ?
O1_3 C8_3 C5_3 110.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 C3_1 1.2(5) . . . . ?
C7_1 C1_1 C2_1 C3_1 179.1(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.3(5) . . . . ?
C2_1 C3_1 C4_1 O1_1 178.6(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(5) . . . . ?
O1_1 C4_1 C5_1 C6_1 -179.5(3) . . . . ?
C4_1 C5_1 C6_1 O2_1 -177.8(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.5(5) . . . . ?
C2_1 C1_1 C6_1 O2_1 177.2(3) . . . . ?
C7_1 C1_1 C6_1 O2_1 -0.6(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.1(4) . . . . ?
C7_1 C1_1 C6_1 C5_1 -179.9(3) . . . . ?
C2_1 C1_1 C7_1 C20_1 124.4(3) . . . . ?
C6_1 C1_1 C7_1 C20_1 -58.0(4) . . . . ?
C2_1 C1_1 C7_1 C8_1 -114.8(3) . . . 5 ?
C6_1 C1_1 C7_1 C8_1 62.8(3) . . . 5 ?
C2_1 C1_1 C7_1 C21_1 4.9(4) . . . . ?
C6_1 C1_1 C7_1 C21_1 -177.5(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 178.4(2) 5 . . . ?
C7_1 C8_1 C9_1 C22_1 57.9(3) 5 . . . ?
C7_1 C8_1 C9_1 C20_1 -58.5(3) 5 . . . ?
C22_1 C9_1 C10_1 C11_1 -1.2(4) . . . . ?
C20_1 C9_1 C10_1 C11_1 118.6(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -119.6(3) . . . . ?
C22_1 C9_1 C10_1 C15_1 178.4(2) . . . . ?
C20_1 C9_1 C10_1 C15_1 -61.7(4) . . . . ?
C8_1 C9_1 C10_1 C15_1 60.1(4) . . . . ?
C15_1 C10_1 C11_1 C12_1 -1.3(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 178.4(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.4(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 3.1(6) . . . . ?
C11_1 C12_1 C13_1 O3_1 -178.1(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 -2.1(6) . . . . ?
O3_1 C13_1 C14_1 C15_1 178.9(3) . . . . ?
C13_1 C14_1 C15_1 O4_1 178.7(3) . . . . ?
C13_1 C14_1 C15_1 C10_1 -0.7(5) . . . . ?
C11_1 C10_1 C15_1 O4_1 -177.1(3) . . . . ?
C9_1 C10_1 C15_1 O4_1 3.2(4) . . . . ?
C11_1 C10_1 C15_1 C14_1 2.3(5) . . . . ?
C9_1 C10_1 C15_1 C14_1 -177.4(3) . . . . ?
C1_1 C7_1 C20_1 C9_1 178.7(2) . . . . ?
C8_1 C7_1 C20_1 C9_1 58.4(3) 5 . . . ?
C21_1 C7_1 C20_1 C9_1 -58.5(3) . . . . ?
C10_1 C9_1 C20_1 C7_1 -178.5(2) . . . . ?
C22_1 C9_1 C20_1 C7_1 -56.7(3) . . . . ?
C8_1 C9_1 C20_1 C7_1 59.6(3) . . . . ?
C1_1 C7_1 C21_1 C7_1 -179.3(3) . . . 5 ?
C20_1 C7_1 C21_1 C7_1 59.08(18) . . . 5 ?
C8_1 C7_1 C21_1 C7_1 -58.97(18) 5 . . 5 ?
C10_1 C9_1 C22_1 C9_1 -179.1(3) . . . 5 ?
C20_1 C9_1 C22_1 C9_1 58.54(18) . . . 5 ?
C8_1 C9_1 C22_1 C9_1 -59.20(18) . . . 5 ?
C3_1 C4_1 O1_1 C16_1 -3.0(5) . . . . ?
C5_1 C4_1 O1_1 C16_1 176.7(3) . . . . ?
C17_1 C16_1 O1_1 C4_1 -174.5(4) . . . . ?
C5_1 C6_1 O2_1 C18_1 2.0(4) . . . . ?
C1_1 C6_1 O2_1 C18_1 -177.4(3) . . . . ?
C19_1 C18_1 O2_1 C6_1 170.9(3) . . . . ?
C12_1 C13_1 O3_1 C23_1 2.3(6) . . . . ?
C14_1 C13_1 O3_1 C23_1 -178.8(4) . . . . ?
C24_1 C23_1 O3_1 C13_1 166.7(5) . . . . ?
C14_1 C15_1 O4_1 C25_1 2.0(6) . . . . ?
C10_1 C15_1 O4_1 C25_1 -178.6(4) . . . . ?
C26_1 C25_1 O4_1 C15_1 -175.2(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 -179.91(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C8_2 -179.4(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
C8_2 C5_2 C6_2 C7_2 179.4(3) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0 . . . . ?
C3_2 C2_2 C7_2 C6_2 0.0 . . . . ?
C1_2 C2_2 C7_2 C6_2 179.91(8) . . . . ?
C6_2 C5_2 C8_2 C9_2 75.9(9) . . . . ?
C4_2 C5_2 C8_2 C9_2 -104.7(9) . . . . ?
C6_2 C5_2 C8_2 C10_2 -41.7(8) . . . . ?
C4_2 C5_2 C8_2 C10_2 137.7(8) . . . . ?
C9_2 C8_2 C10_2 O1_2 -45(2) . . . . ?
C5_2 C8_2 C10_2 O1_2 70.2(15) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C1_3 C2_3 C3_3 C4_3 -177.2(8) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C8_3 174.1(7) . . . . ?
C4_3 C5_3 C6_3 C7_3 0.0 . . . . ?
C8_3 C5_3 C6_3 C7_3 -173.0(9) . . . . ?
C5_3 C6_3 C7_3 C2_3 0.0 . . . . ?
C3_3 C2_3 C7_3 C6_3 0.0 . . . . ?
C1_3 C2_3 C7_3 C6_3 177.4(7) . . . . ?
C4_3 C5_3 C8_3 C10_3 -109.7(14) . . . . ?
C6_3 C5_3 C8_3 C10_3 63.7(17) . . . . ?
C4_3 C5_3 C8_3 O1_3 90.8(10) . . . . ?
C6_3 C5_3 C8_3 O1_3 -95.7(10) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.047



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

data_exp_1807
_database_code_depnum_ccdc_archive 'CCDC 2126628'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 O, C50 H64 O8'
_chemical_formula_sum            'C59 H76 O9'
_chemical_formula_weight         929.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
_chemical_oxdiff_usercomment     OGC-1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.49400(19)
_cell_length_b                   14.69060(18)
_cell_length_c                   15.1758(2)
_cell_angle_alpha                66.8377(12)
_cell_angle_beta                 81.2331(11)
_cell_angle_gamma                63.0183(13)
_cell_volume                     2646.14(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58637
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      75.9830
_cell_measurement_theta_min      3.3840
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79146
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.135
_diffrn_reflns_theta_min         3.169
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  31.00   1.00    4.00    --   38.00  86.00 -86.76   28
  2  ω   -115.00 -17.00   1.00    4.00    --  -41.14 -38.00 -60.00   98
  3  ω   -114.00 -13.00   1.00    4.00    --  -41.14 -57.00  60.00  101
  4  ω    -66.00  33.00   1.00    4.00    --  -41.14  38.00  30.00   99
  5  ω    -87.00  -6.00   1.00    4.00    --  -41.14 125.00-180.00   81
  6  ω   -115.00 -17.00   1.00    4.00    --  -41.14 -38.00-150.00   98
  7  ω     27.00  97.00   1.00    4.00    --   41.14-125.00 120.00   70
  8  ω      6.00  32.00   1.00    4.00    --   41.14  85.00  89.37   26
  9  ω     13.00  42.00   1.00    4.00    --   46.00  80.00 167.98   29
 10  ω     16.00  42.00   1.00    4.00    --   50.00  81.00 -10.02   26
 11  ω     16.00  42.00   1.00    4.00    --   50.00  82.00  71.37   26
 12  ω     16.00  42.00   1.00    4.00    --   50.00  81.00-105.50   26
 13  ω     30.00 137.00   1.00    4.00    --   62.00  74.00 125.03  107
 14  ω     31.00 136.00   1.00    4.00    --   62.00  71.00 -54.58  105
 15  ω     30.00 137.00   1.00    4.00    --   62.00  74.00  28.92  107
 16  ω     35.00 140.00   1.00    4.00    --   66.00  71.00 -88.63  105
 17  ω     34.00 141.00   1.00    4.00    --   66.00  74.00  -1.62  107
 18  ω     39.00 144.00   1.00    4.00    --   70.00  70.00-155.87  105
 19  ω     38.00 145.00   1.00    4.00    --   70.00  74.00 148.22  107
 20  ω     38.00 145.00   1.00    4.00    --   70.00  73.00  58.37  107
 21  ω     42.00 149.00   1.00    4.00    --   74.00  73.00 167.32  107
 22  ω     44.00 147.00   1.00    4.00    --   74.00  65.00  94.25  103
 23  ω     43.00 148.00   1.00    4.00    --   74.00  72.00-134.28  105
 24  ω     42.00 149.00   1.00    4.00    --   74.00  74.00 -52.83  107
 25  ω     42.00 149.00   1.00    4.00    --   74.00  74.00 107.22  107
 26  ω     53.00 154.00   1.00   16.00    --   82.00  61.00 -69.45  101
 27  ω     54.00 161.00   1.00   16.00    --   86.00  74.00-144.09  107
 28  ω     55.00 160.00   1.00   16.00    --   86.00  70.00 175.03  105
 29  ω     58.00 159.00   1.00   16.00    --   86.00  58.00  21.20  101
 30  ω     57.00 158.00   1.00   16.00    --   86.00  62.00 -35.66  101
 31  ω     61.00 162.00   1.00   16.00    --   90.00  61.00   5.43  101
 32  ω     64.00 167.00   1.00   16.00    --   94.00  67.00-139.74  103
 33  ω     73.00 174.00   1.00   16.00    --  102.00  61.00  97.02  101
 34  ω     72.00 175.00   1.00   16.00    --  102.00  64.00  51.92  103
 35  ω     83.00 178.00   1.00   16.00    --  112.00  61.00-180.00   95
 36  ω     83.00 178.00   1.00   16.00    --  112.00  61.00-120.00   95
 37  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 -30.00   73
 38  ω     29.00 107.00   1.00   16.00    --  112.00 -94.00-120.00   78
 39  ω     83.00 178.00   1.00   16.00    --  112.00  61.00  90.00   95
 40  ω     31.00 106.00   1.00   16.00    --  112.00 -94.00-150.00   75
 41  ω     41.00 109.00   1.00   16.00    --  112.00-111.00  60.00   68
 42  ω     83.00 172.00   1.00   16.00    --  112.00  61.00 120.00   89
 43  ω     84.00 178.00   1.00   16.00    --  112.00  61.00   0.00   94
 44  ω    120.00 176.00   1.00   16.00    --  112.00  59.00 -90.22   56
 45  ω    140.00 166.00   1.00   16.00    --  112.00  61.00  60.00   26
 46  ω     84.00 116.00   1.00   16.00    --  112.00  61.00  60.00   32
 47  ω     83.00 115.00   1.00   16.00    --  112.00  59.00 -90.22   32
 48  ω    124.00 175.00   1.00   16.00    --  112.00  61.00-150.00   51
 49  ω     83.00 119.00   1.00   16.00    --  112.00  61.00-150.00   36
 50  ω     83.00 177.00   1.00   16.00    --  112.00  61.00 -60.00   94
 51  ω     83.00 167.00   1.00   16.00    --  112.00  61.00 150.00   84
 52  ω     47.00 108.00   1.00   16.00    --  112.00-111.00-180.00   61
 53  ω    123.00 174.00   1.00   16.00    --  112.00  61.00  30.00   51
 54  ω     83.00 116.00   1.00   16.00    --  112.00  61.00  30.00   33
 55  ω     47.00  94.00   1.00   16.00    --  112.00 -61.00  60.00   47
 56  ω    113.00 160.00   1.00   16.00    --  112.00  61.00 -30.00   47
 57  ω     83.00 110.00   1.00   16.00    --  112.00  61.00 -30.00   27
 58  ω     77.00 109.00   1.00   16.00    --  112.00-111.00  90.00   32
 59  ω     45.00  74.00   1.00   16.00    --  112.00-111.00  90.00   29
 60  ω     43.00 141.00   1.00   16.00    --  112.00 -61.00-120.00   98
 61  ω    116.00 141.00   1.00   16.00    --  112.00 -61.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0347692000
_diffrn_orient_matrix_UB_12      -0.1181945000
_diffrn_orient_matrix_UB_13      0.0739183000
_diffrn_orient_matrix_UB_21      -0.0575552000
_diffrn_orient_matrix_UB_22      -0.0237081000
_diffrn_orient_matrix_UB_23      -0.0595037000
_diffrn_orient_matrix_UB_31      0.0985847000
_diffrn_orient_matrix_UB_32      -0.0385422000
_diffrn_orient_matrix_UB_33      -0.0565602000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                19800
_reflns_number_total             20430
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 8844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.00036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         20430
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+0.9161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11X,H11Y), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C53(H53A,H53B), C55(H55A,H55B),
  C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,H63B), C65(H65A,
 H65B), C67(H67A,H67B), C70(H70A,H70B), C72(H72A,H72B), C74(H74A,H74B),
 C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C103(H10A,H10B), C105(H10F,
 H10G), C107(H10K,H10L), C109(H10P,H10Q), C111(H11D,H11E), C113(H11I,H11J),
 C115(H11N,H11O), C117(H11S,H11T)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C6(H6), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C31(H31), C33(H33), C34(H34), C37(H37), C39(H39), C40(H40),
  C43(H43), C45(H45), C46(H46), C49(H49), C51(H51), C52(H52), C81(H81),
 C83(H83), C84(H84), C87(H87), C89(H89), C90(H90), C93(H93), C95(H95), C96(H96),
  C99(H99), C101(H101), C102(H102)
2.d Fitted hexagon refined as free rotating group:
 C4(C9,C8,C7,C6,C5), C13(C14,C15,C16,C17,C18)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10R,H10S,H10T), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C104(H10C,H10D,H10E),
 C106(H10H,H10I,H10J), C108(H10M,H10N,H10O), C110(H11A,H11B,H11C), C112(H11F,
 H11G,H11H), C114(H11K,H11L,H11M), C116(H11P,H11Q,H11R), C118(H11U,H11V,H11W)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.6348(4) -1.0770(4) -0.0696(4) 0.0867(17) Uani 1 1 d . . . . .
H1A H -0.6856 -1.0243 -0.1204 0.130 Uiso 1 1 calc GR . . . .
H1B H -0.6348 -1.0432 -0.0268 0.130 Uiso 1 1 calc GR . . . .
H1C H -0.6512 -1.1380 -0.0350 0.130 Uiso 1 1 calc GR . . . .
C2 C -0.5266(4) -1.1180(4) -0.1125(4) 0.0686(11) Uani 1 1 d . . . . .
H2A H -0.4754 -1.1716 -0.0612 0.082 Uiso 1 1 calc R . . . .
H2B H -0.5261 -1.1537 -0.1545 0.082 Uiso 1 1 calc R . . . .
C3 C -0.4989(3) -1.0247(3) -0.1677(3) 0.0552(9) Uani 1 1 d . . . . .
H3 H -0.4988 -0.9921 -0.1225 0.066 Uiso 1 1 calc R . . . .
C4 C -0.39221(18) -1.0621(2) -0.2062(2) 0.0548(10) Uani 1 1 d . . . . .
C9 C -0.3126(3) -1.1613(2) -0.1537(2) 0.0861(17) Uani 1 1 d G . . . .
H9 H -0.3266 -1.2082 -0.0969 0.103 Uiso 1 1 calc R . . . .
C8 C -0.2119(2) -1.1905(2) -0.1860(3) 0.0863(17) Uani 1 1 d G . . . .
H8 H -0.1586 -1.2569 -0.1508 0.104 Uiso 1 1 calc R . . . .
C7 C -0.19090(18) -1.1205(3) -0.2708(3) 0.0720(14) Uani 1 1 d G . . . .
H7 H -0.1236 -1.1400 -0.2924 0.086 Uiso 1 1 calc R . . . .
C6 C -0.2705(2) -1.0213(2) -0.3234(2) 0.0670(13) Uani 1 1 d G . . . .
H6 H -0.2565 -0.9745 -0.3802 0.080 Uiso 1 1 calc R . . . .
C5 C -0.3712(2) -0.99211(19) -0.2911(2) 0.0587(11) Uani 1 1 d G . . . .
H5 H -0.4245 -0.9257 -0.3263 0.070 Uiso 1 1 calc R . . . .
O1 O -0.5764(3) -0.9405(2) -0.2408(2) 0.0585(8) Uani 1 1 d . . . . .
H1 H -0.5886 -0.9682 -0.2724 0.088 Uiso 1 1 calc GR . . . .
C10 C -0.3751(4) 0.0492(3) -0.9917(3) 0.0616(11) Uani 1 1 d . . . . .
H10R H -0.3689 0.0342 -1.0490 0.092 Uiso 1 1 calc GR . . . .
H10S H -0.3188 -0.0082 -0.9476 0.092 Uiso 1 1 calc GR . . . .
H10T H -0.3729 0.1182 -1.0075 0.092 Uiso 1 1 calc GR . . . .
C11 C -0.4762(3) 0.0545(3) -0.9463(2) 0.0450(8) Uani 1 1 d . . . . .
H11X H -0.4830 -0.0099 -0.9416 0.054 Uiso 1 1 calc R . . . .
H11Y H -0.5323 0.1184 -0.9881 0.054 Uiso 1 1 calc R . . . .
C12 C -0.4886(3) 0.0606(2) -0.8462(2) 0.0403(7) Uani 1 1 d . . . . .
H12 H -0.4741 0.1207 -0.8492 0.048 Uiso 1 1 calc R . . . .
C13 C -0.59790(16) 0.08318(19) -0.81406(18) 0.0435(8) Uani 1 1 d . . . . .
C14 C -0.6772(2) 0.18710(16) -0.85729(17) 0.0568(11) Uani 1 1 d G . . . .
H14 H -0.6620 0.2426 -0.9030 0.068 Uiso 1 1 calc R . . . .
C15 C -0.77920(19) 0.20811(16) -0.8322(2) 0.0648(13) Uani 1 1 d G . . . .
H15 H -0.8323 0.2776 -0.8611 0.078 Uiso 1 1 calc R . . . .
C16 C -0.80188(16) 0.1252(2) -0.7639(2) 0.0621(12) Uani 1 1 d G . . . .
H16 H -0.8701 0.1393 -0.7471 0.075 Uiso 1 1 calc R . . . .
C17 C -0.7226(2) 0.0213(2) -0.72069(19) 0.0569(11) Uani 1 1 d G . . . .
H17 H -0.7377 -0.0342 -0.6750 0.068 Uiso 1 1 calc R . . . .
C18 C -0.62057(18) 0.00027(15) -0.74576(19) 0.0479(9) Uani 1 1 d G . . . .
H18 H -0.5675 -0.0693 -0.7168 0.058 Uiso 1 1 calc R . . . .
O2 O -0.4116(2) -0.0411(2) -0.7854(2) 0.0485(7) Uani 1 1 d . . . . .
H2 H -0.4101 -0.0383 -0.7328 0.073 Uiso 1 1 calc GR . . . .
C19 C -0.7349(2) -0.4997(2) -0.7009(2) 0.0185(6) Uani 1 1 d . . . . .
C20 C -0.8135(2) -0.4123(2) -0.6601(2) 0.0197(6) Uani 1 1 d . . . . .
H20A H -0.8759 -0.4235 -0.6428 0.024 Uiso 1 1 calc R . . . .
H20B H -0.7838 -0.4208 -0.6027 0.024 Uiso 1 1 calc R . . . .
C21 C -0.8414(2) -0.2954(2) -0.7346(2) 0.0187(6) Uani 1 1 d . . . . .
C22 C -0.8883(2) -0.2816(2) -0.8265(2) 0.0202(6) Uani 1 1 d . . . . .
H22A H -0.9514 -0.2914 -0.8112 0.024 Uiso 1 1 calc R . . . .
H22B H -0.9059 -0.2078 -0.8731 0.024 Uiso 1 1 calc R . . . .
C23 C -0.8117(2) -0.3655(2) -0.8700(2) 0.0183(6) Uani 1 1 d . . . . .
C24 C -0.7103(2) -0.3510(2) -0.8943(2) 0.0186(6) Uani 1 1 d . . . . .
H24A H -0.6623 -0.4045 -0.9214 0.022 Uiso 1 1 calc R . . . .
H24B H -0.7253 -0.2783 -0.9419 0.022 Uiso 1 1 calc R . . . .
C25 C -0.6603(2) -0.3665(2) -0.80352(19) 0.0169(5) Uani 1 1 d . . . . .
C26 C -0.6362(2) -0.4823(2) -0.7270(2) 0.0182(6) Uani 1 1 d . . . . .
H26A H -0.5864 -0.5374 -0.7516 0.022 Uiso 1 1 calc R . . . .
H26B H -0.6057 -0.4908 -0.6700 0.022 Uiso 1 1 calc R . . . .
C27 C -0.7836(2) -0.4814(2) -0.79359(19) 0.0182(6) Uani 1 1 d . . . . .
H27A H -0.7352 -0.5353 -0.8201 0.022 Uiso 1 1 calc R . . . .
H27B H -0.8457 -0.4932 -0.7779 0.022 Uiso 1 1 calc R . . . .
C28 C -0.7395(2) -0.2821(2) -0.7620(2) 0.0189(6) Uani 1 1 d . . . . .
H28A H -0.7555 -0.2088 -0.8089 0.023 Uiso 1 1 calc R . . . .
H28B H -0.7090 -0.2897 -0.7055 0.023 Uiso 1 1 calc R . . . .
C29 C -0.7073(2) -0.6172(2) -0.6290(2) 0.0205(6) Uani 1 1 d . . . . .
C30 C -0.6616(2) -0.6562(2) -0.5366(2) 0.0223(6) Uani 1 1 d . . . . .
C31 C -0.6332(3) -0.7638(3) -0.4736(2) 0.0254(6) Uani 1 1 d . . . . .
H31 H -0.6024 -0.7876 -0.4143 0.030 Uiso 1 1 calc R . . . .
C32 C -0.6506(2) -0.8362(3) -0.4987(2) 0.0259(7) Uani 1 1 d . . . . .
C33 C -0.6954(3) -0.8019(2) -0.5876(2) 0.0264(7) Uani 1 1 d . . . . .
H33 H -0.7070 -0.8498 -0.6052 0.032 Uiso 1 1 calc R . . . .
C34 C -0.7226(2) -0.6930(2) -0.6497(2) 0.0235(6) Uani 1 1 d . . . . .
H34 H -0.7531 -0.6701 -0.7090 0.028 Uiso 1 1 calc R . . . .
C35 C -0.9185(2) -0.2087(2) -0.6947(2) 0.0222(6) Uani 1 1 d . . . . .
C36 C -1.0164(3) -0.2042(3) -0.6612(3) 0.0311(7) Uani 1 1 d . . . . .
C37 C -1.0865(3) -0.1232(3) -0.6277(3) 0.0393(9) Uani 1 1 d . . . . .
H37 H -1.1493 -0.1240 -0.6041 0.047 Uiso 1 1 calc R . . . .
C38 C -1.0629(3) -0.0407(3) -0.6292(3) 0.0330(7) Uani 1 1 d . . . . .
C39 C -0.9693(3) -0.0408(3) -0.6612(2) 0.0275(7) Uani 1 1 d . . . . .
H39 H -0.9525 0.0133 -0.6615 0.033 Uiso 1 1 calc R . . . .
C40 C -0.8995(2) -0.1241(3) -0.6934(2) 0.0249(6) Uani 1 1 d . . . . .
H40 H -0.8363 -0.1231 -0.7154 0.030 Uiso 1 1 calc R . . . .
C41 C -0.8569(2) -0.3524(2) -0.9616(2) 0.0206(6) Uani 1 1 d . . . . .
C42 C -0.8897(3) -0.2523(3) -1.0430(2) 0.0245(6) Uani 1 1 d . . . . .
C43 C -0.9234(3) -0.2448(3) -1.1277(2) 0.0291(7) Uani 1 1 d . . . . .
H43 H -0.9435 -0.1789 -1.1803 0.035 Uiso 1 1 calc R . . . .
C44 C -0.9275(3) -0.3345(3) -1.1349(2) 0.0289(7) Uani 1 1 d . . . . .
C45 C -0.8987(3) -0.4323(3) -1.0571(2) 0.0270(7) Uani 1 1 d . . . . .
H45 H -0.9019 -0.4926 -1.0606 0.032 Uiso 1 1 calc R . . . .
C46 C -0.8648(2) -0.4381(3) -0.9729(2) 0.0234(6) Uani 1 1 d . . . . .
H46 H -0.8461 -0.5041 -0.9206 0.028 Uiso 1 1 calc R . . . .
C47 C -0.5591(2) -0.3533(2) -0.8291(2) 0.0182(6) Uani 1 1 d . . . . .
C48 C -0.4727(2) -0.4267(2) -0.8634(2) 0.0203(6) Uani 1 1 d . . . . .
C49 C -0.3799(2) -0.4187(3) -0.8813(2) 0.0242(6) Uani 1 1 d . . . . .
H49 H -0.3244 -0.4687 -0.9028 0.029 Uiso 1 1 calc R . . . .
C50 C -0.3692(2) -0.3350(3) -0.8671(2) 0.0244(6) Uani 1 1 d . . . . .
C51 C -0.4517(2) -0.2596(2) -0.8367(2) 0.0226(6) Uani 1 1 d . . . . .
H51 H -0.4457 -0.2033 -0.8281 0.027 Uiso 1 1 calc R . . . .
C52 C -0.5445(2) -0.2700(2) -0.8191(2) 0.0211(6) Uani 1 1 d . . . . .
H52 H -0.6001 -0.2182 -0.7995 0.025 Uiso 1 1 calc R . . . .
C53 C -0.6098(3) -0.6104(3) -0.4215(2) 0.0299(7) Uani 1 1 d . . . . .
H53A H -0.5365 -0.6599 -0.4142 0.036 Uiso 1 1 calc R . . . .
H53B H -0.6463 -0.6466 -0.3724 0.036 Uiso 1 1 calc R . . . .
C54 C -0.6277(4) -0.5055(3) -0.4126(3) 0.0431(10) Uani 1 1 d . . . . .
H54A H -0.5945 -0.4685 -0.4638 0.065 Uiso 1 1 calc GR . . . .
H54B H -0.5992 -0.5218 -0.3522 0.065 Uiso 1 1 calc GR . . . .
H54C H -0.7007 -0.4591 -0.4162 0.065 Uiso 1 1 calc GR . . . .
C55 C -0.6282(3) -1.0206(3) -0.4560(3) 0.0334(8) Uani 1 1 d . . . . .
H55A H -0.5835 -1.0313 -0.5090 0.040 Uiso 1 1 calc R . . . .
H55B H -0.6987 -0.9972 -0.4753 0.040 Uiso 1 1 calc R . . . .
C56 C -0.5935(3) -1.1257(3) -0.3687(3) 0.0459(10) Uani 1 1 d . . . . .
H56A H -0.5912 -1.1837 -0.3849 0.069 Uiso 1 1 calc GR . . . .
H56B H -0.6414 -1.1155 -0.3184 0.069 Uiso 1 1 calc GR . . . .
H56C H -0.5258 -1.1448 -0.3475 0.069 Uiso 1 1 calc GR . . . .
C57 C -1.1297(3) -0.2942(3) -0.6182(3) 0.0385(8) Uani 1 1 d . . . . .
H57A H -1.1912 -0.2321 -0.6539 0.046 Uiso 1 1 calc R . . . .
H57B H -1.1326 -0.2966 -0.5531 0.046 Uiso 1 1 calc R . . . .
C58 C -1.1230(3) -0.3993(3) -0.6183(3) 0.0394(9) Uani 1 1 d . . . . .
H58A H -1.1187 -0.3963 -0.6831 0.059 Uiso 1 1 calc GR . . . .
H58B H -1.1836 -0.4087 -0.5900 0.059 Uiso 1 1 calc GR . . . .
H58C H -1.0624 -0.4601 -0.5819 0.059 Uiso 1 1 calc GR . . . .
C59 C -1.1224(3) 0.1292(3) -0.6054(3) 0.0383(8) Uani 1 1 d . . . . .
H59A H -1.1061 0.1640 -0.6708 0.046 Uiso 1 1 calc R . . . .
H59B H -1.0651 0.1052 -0.5634 0.046 Uiso 1 1 calc R . . . .
C60 C -1.2199(4) 0.2081(4) -0.5777(4) 0.0579(12) Uani 1 1 d . . . . .
H60A H -1.2759 0.2317 -0.6201 0.087 Uiso 1 1 calc GR . . . .
H60B H -1.2110 0.2707 -0.5821 0.087 Uiso 1 1 calc GR . . . .
H60C H -1.2354 0.1727 -0.5130 0.087 Uiso 1 1 calc GR . . . .
C61 C -0.9090(3) -0.0660(3) -1.1184(3) 0.0388(9) Uani 1 1 d . . . . .
H61A H -0.9781 -0.0388 -1.1435 0.047 Uiso 1 1 calc R . . . .
H61B H -0.8599 -0.0797 -1.1681 0.047 Uiso 1 1 calc R . . . .
C62 C -0.9026(4) 0.0161(3) -1.0872(3) 0.0486(10) Uani 1 1 d . . . . .
H62A H -0.9097 0.0805 -1.1424 0.073 Uiso 1 1 calc GR . . . .
H62B H -0.8368 -0.0155 -1.0553 0.073 Uiso 1 1 calc GR . . . .
H62C H -0.9572 0.0357 -1.0441 0.073 Uiso 1 1 calc GR . . . .
C63 C -0.9693(4) -0.4029(3) -1.2360(3) 0.0466(10) Uani 1 1 d . . . . .
H63A H -1.0173 -0.4245 -1.1906 0.056 Uiso 1 1 calc R . . . .
H63B H -0.9029 -0.4665 -1.2263 0.056 Uiso 1 1 calc R . . . .
C64 C -1.0104(5) -0.3568(4) -1.3382(4) 0.0660(15) Uani 1 1 d . . . . .
H64A H -0.9605 -0.3392 -1.3822 0.099 Uiso 1 1 calc GR . . . .
H64B H -1.0742 -0.2916 -1.3476 0.099 Uiso 1 1 calc GR . . . .
H64C H -1.0225 -0.4105 -1.3494 0.099 Uiso 1 1 calc GR . . . .
C65 C -0.3967(3) -0.5960(3) -0.8913(3) 0.0302(7) Uani 1 1 d . . . . .
H65A H -0.3482 -0.6325 -0.8373 0.036 Uiso 1 1 calc R . . . .
H65B H -0.3622 -0.5708 -0.9494 0.036 Uiso 1 1 calc R . . . .
C66 C -0.4344(3) -0.6733(3) -0.8979(3) 0.0349(8) Uani 1 1 d . . . . .
H66A H -0.4799 -0.6371 -0.9533 0.052 Uiso 1 1 calc GR . . . .
H66B H -0.4711 -0.6949 -0.8413 0.052 Uiso 1 1 calc GR . . . .
H66C H -0.3763 -0.7373 -0.9035 0.052 Uiso 1 1 calc GR . . . .
C67 C -0.2581(3) -0.2490(3) -0.8829(3) 0.0404(9) Uani 1 1 d . . . . .
H67A H -0.2700 -0.2468 -0.8190 0.048 Uiso 1 1 calc R . . . .
H67B H -0.3063 -0.1796 -0.9276 0.048 Uiso 1 1 calc R . . . .
C68 C -0.1485(3) -0.2686(4) -0.9100(4) 0.0510(11) Uani 1 1 d . . . . .
H68A H -0.1381 -0.2694 -0.9738 0.077 Uiso 1 1 calc GR . . . .
H68B H -0.1017 -0.3380 -0.8659 0.077 Uiso 1 1 calc GR . . . .
H68C H -0.1355 -0.2110 -0.9077 0.077 Uiso 1 1 calc GR . . . .
O3 O -0.64821(19) -0.58141(17) -0.51467(15) 0.0278(5) Uani 1 1 d . . . . .
O4 O -0.6224(2) -0.94002(18) -0.42948(17) 0.0326(5) Uani 1 1 d . . . . .
O5 O -1.03834(19) -0.2851(2) -0.6628(2) 0.0382(6) Uani 1 1 d . . . . .
O6 O -1.1391(2) 0.0374(2) -0.5972(2) 0.0462(7) Uani 1 1 d . . . . .
O7 O -0.8849(2) -0.16539(17) -1.03496(16) 0.0308(5) Uani 1 1 d . . . . .
O8 O -0.9586(2) -0.3164(2) -1.22345(18) 0.0402(6) Uani 1 1 d . . . . .
O9 O -0.48578(17) -0.50582(18) -0.87903(16) 0.0246(5) Uani 1 1 d . . . . .
O10 O -0.27248(18) -0.3371(2) -0.88594(19) 0.0340(6) Uani 1 1 d . . . . .
C69 C -0.2804(2) -0.4981(2) -0.3163(2) 0.0186(6) Uani 1 1 d . . . . .
C70 C -0.3800(2) -0.5152(2) -0.2908(2) 0.0179(5) Uani 1 1 d . . . . .
H70A H -0.4299 -0.4600 -0.2664 0.022 Uiso 1 1 calc R . . . .
H70B H -0.4101 -0.5064 -0.3481 0.022 Uiso 1 1 calc R . . . .
C71 C -0.3563(2) -0.6305(2) -0.2149(2) 0.0184(6) Uani 1 1 d . . . . .
C72 C -0.3067(2) -0.6469(2) -0.1239(2) 0.0186(6) Uani 1 1 d . . . . .
H72A H -0.2914 -0.7201 -0.0772 0.022 Uiso 1 1 calc R . . . .
H72B H -0.3553 -0.5944 -0.0961 0.022 Uiso 1 1 calc R . . . .
C73 C -0.2062(2) -0.6317(2) -0.1462(2) 0.0185(6) Uani 1 1 d . . . . .
C74 C -0.1280(2) -0.7161(2) -0.1891(2) 0.0205(6) Uani 1 1 d . . . . .
H74A H -0.0648 -0.7063 -0.2033 0.025 Uiso 1 1 calc R . . . .
H74B H -0.1109 -0.7898 -0.1427 0.025 Uiso 1 1 calc R . . . .
C75 C -0.1738(2) -0.7015(2) -0.2816(2) 0.0200(6) Uani 1 1 d . . . . .
C76 C -0.2006(2) -0.5841(2) -0.3564(2) 0.0210(6) Uani 1 1 d . . . . .
H76A H -0.1382 -0.5728 -0.3721 0.025 Uiso 1 1 calc R . . . .
H76B H -0.2287 -0.5756 -0.4147 0.025 Uiso 1 1 calc R . . . .
C77 C -0.2334(2) -0.5162(2) -0.2225(2) 0.0194(6) Uani 1 1 d . . . . .
H77A H -0.1712 -0.5045 -0.2372 0.023 Uiso 1 1 calc R . . . .
H77B H -0.2824 -0.4621 -0.1966 0.023 Uiso 1 1 calc R . . . .
C78 C -0.2753(2) -0.7157(2) -0.2564(2) 0.0200(6) Uani 1 1 d . . . . .
H78A H -0.2596 -0.7891 -0.2098 0.024 Uiso 1 1 calc R . . . .
H78B H -0.3047 -0.7080 -0.3136 0.024 Uiso 1 1 calc R . . . .
C79 C -0.3076(2) -0.3804(2) -0.3889(2) 0.0191(6) Uani 1 1 d . . . . .
C80 C -0.3527(2) -0.3423(2) -0.4801(2) 0.0213(6) Uani 1 1 d . . . . .
C81 C -0.3798(2) -0.2351(3) -0.5444(2) 0.0233(6) Uani 1 1 d . . . . .
H81 H -0.4103 -0.2117 -0.6037 0.028 Uiso 1 1 calc R . . . .
C82 C -0.3614(2) -0.1624(2) -0.5198(2) 0.0226(6) Uani 1 1 d . . . . .
C83 C -0.3178(3) -0.1960(3) -0.4316(2) 0.0253(6) Uani 1 1 d . . . . .
H83 H -0.3053 -0.1481 -0.4147 0.030 Uiso 1 1 calc R . . . .
C84 C -0.2927(2) -0.3039(2) -0.3680(2) 0.0230(6) Uani 1 1 d . . . . .
H84 H -0.2642 -0.3258 -0.3080 0.028 Uiso 1 1 calc R . . . .
C85 C -0.4567(2) -0.6456(2) -0.1904(2) 0.0199(6) Uani 1 1 d . . . . .
C86 C -0.5431(2) -0.5741(2) -0.1542(2) 0.0217(6) Uani 1 1 d . . . . .
C87 C -0.6348(3) -0.5859(3) -0.1347(2) 0.0264(7) Uani 1 1 d . . . . .
H87 H -0.6902 -0.5377 -0.1114 0.032 Uiso 1 1 calc R . . . .
C88 C -0.6449(3) -0.6677(3) -0.1494(2) 0.0258(7) Uani 1 1 d . . . . .
C89 C -0.5626(2) -0.7400(2) -0.1841(2) 0.0243(6) Uani 1 1 d . . . . .
H89 H -0.5680 -0.7960 -0.1938 0.029 Uiso 1 1 calc R . . . .
C90 C -0.4706(2) -0.7263(2) -0.2042(2) 0.0211(6) Uani 1 1 d . . . . .
H90 H -0.4159 -0.7743 -0.2282 0.025 Uiso 1 1 calc R . . . .
C91 C -0.1605(2) -0.6456(2) -0.0538(2) 0.0200(6) Uani 1 1 d . . . . .
C92 C -0.1276(2) -0.7449(2) 0.0271(2) 0.0228(6) Uani 1 1 d . . . . .
C93 C -0.0897(3) -0.7541(3) 0.1099(2) 0.0277(7) Uani 1 1 d . . . . .
H93 H -0.0675 -0.8206 0.1617 0.033 Uiso 1 1 calc R . . . .
C94 C -0.0845(3) -0.6648(3) 0.1167(2) 0.0267(7) Uani 1 1 d . . . . .
C95 C -0.1145(3) -0.5664(3) 0.0396(2) 0.0257(7) Uani 1 1 d . . . . .
H95 H -0.1101 -0.5065 0.0427 0.031 Uiso 1 1 calc R . . . .
C96 C -0.1519(2) -0.5597(2) -0.0439(2) 0.0218(6) Uani 1 1 d . . . . .
H96 H -0.1723 -0.4934 -0.0959 0.026 Uiso 1 1 calc R . . . .
C97 C -0.0940(2) -0.7899(2) -0.3202(2) 0.0227(6) Uani 1 1 d . . . . .
C98 C 0.0047(3) -0.7935(3) -0.3517(2) 0.0279(7) Uani 1 1 d . . . . .
C99 C 0.0768(3) -0.8776(3) -0.3811(3) 0.0343(8) Uani 1 1 d . . . . .
H99 H 0.1417 -0.8797 -0.3995 0.041 Uiso 1 1 calc R . . . .
C100 C 0.0533(3) -0.9582(3) -0.3835(3) 0.0316(7) Uani 1 1 d . . . . .
C101 C -0.0422(3) -0.9557(3) -0.3553(3) 0.0298(7) Uani 1 1 d . . . . .
H101 H -0.0593 -1.0089 -0.3567 0.036 Uiso 1 1 calc R . . . .
C102 C -0.1134(2) -0.8717(3) -0.3245(2) 0.0250(6) Uani 1 1 d . . . . .
H102 H -0.1778 -0.8710 -0.3057 0.030 Uiso 1 1 calc R . . . .
C103 C -0.4051(3) -0.3865(3) -0.5963(2) 0.0299(7) Uani 1 1 d . . . . .
H10A H -0.3669 -0.3524 -0.6452 0.036 Uiso 1 1 calc R . . . .
H10B H -0.4778 -0.3349 -0.6040 0.036 Uiso 1 1 calc R . . . .
C104 C -0.3909(4) -0.4907(3) -0.6045(3) 0.0423(10) Uani 1 1 d . . . . .
H10C H -0.4146 -0.4745 -0.6670 0.063 Uiso 1 1 calc GR . . . .
H10D H -0.4303 -0.5226 -0.5565 0.063 Uiso 1 1 calc GR . . . .
H10E H -0.3189 -0.5415 -0.5952 0.063 Uiso 1 1 calc GR . . . .
C105 C -0.3848(3) 0.0233(3) -0.5635(3) 0.0303(7) Uani 1 1 d . . . . .
H10F H -0.3146 0.0011 -0.5444 0.036 Uiso 1 1 calc R . . . .
H10G H -0.4296 0.0336 -0.5104 0.036 Uiso 1 1 calc R . . . .
C106 C -0.4205(3) 0.1282(3) -0.6505(3) 0.0417(9) Uani 1 1 d . . . . .
H10H H -0.3714 0.1193 -0.7002 0.063 Uiso 1 1 calc GR . . . .
H10I H -0.4260 0.1871 -0.6339 0.063 Uiso 1 1 calc GR . . . .
H10J H -0.4869 0.1449 -0.6729 0.063 Uiso 1 1 calc GR . . . .
C107 C -0.6238(3) -0.4041(3) -0.1265(3) 0.0290(7) Uani 1 1 d . . . . .
H10K H -0.6569 -0.4298 -0.0675 0.035 Uiso 1 1 calc R . . . .
H10L H -0.6727 -0.3704 -0.1797 0.035 Uiso 1 1 calc R . . . .
C108 C -0.5901(3) -0.3234(3) -0.1232(3) 0.0373(8) Uani 1 1 d . . . . .
H10M H -0.5532 -0.3027 -0.1799 0.056 Uiso 1 1 calc GR . . . .
H10N H -0.5456 -0.3562 -0.0677 0.056 Uiso 1 1 calc GR . . . .
H10O H -0.6498 -0.2594 -0.1197 0.056 Uiso 1 1 calc GR . . . .
C109 C -0.7524(3) -0.7596(3) -0.1271(3) 0.0388(8) Uani 1 1 d . . . . .
H10P H -0.7013 -0.8279 -0.0839 0.047 Uiso 1 1 calc R . . . .
H10Q H -0.7439 -0.7621 -0.1909 0.047 Uiso 1 1 calc R . . . .
C110 C -0.8606(3) -0.7443(4) -0.0936(4) 0.0501(11) Uani 1 1 d . . . . .
H11A H -0.9105 -0.6764 -0.1367 0.075 Uiso 1 1 calc GR . . . .
H11B H -0.8680 -0.7425 -0.0303 0.075 Uiso 1 1 calc GR . . . .
H11C H -0.8719 -0.8042 -0.0927 0.075 Uiso 1 1 calc GR . . . .
C111 C -0.1077(3) -0.9310(3) 0.1024(3) 0.0389(9) Uani 1 1 d . . . . .
H11D H -0.1485 -0.9164 0.1564 0.047 Uiso 1 1 calc R . . A .
H11E H -0.0351 -0.9613 0.1196 0.047 Uiso 1 1 calc R . . A .
C112 C -0.1264(5) -1.0085(4) 0.0806(4) 0.0733(17) Uani 1 1 d . . . B 1
H11F H -0.0789 -1.0305 0.0334 0.110 Uiso 1 1 calc GR . . B 1
H11G H -0.1962 -0.9747 0.0560 0.110 Uiso 1 1 calc GR . . B 1
H11H H -0.1165 -1.0718 0.1378 0.110 Uiso 1 1 calc GR . . B 1
C113 C -0.0425(3) -0.5983(3) 0.2200(3) 0.0389(9) Uani 1 1 d . . . . .
H11I H -0.1109 -0.5378 0.2126 0.047 Uiso 1 1 calc R . . . .
H11J H 0.0026 -0.5716 0.1745 0.047 Uiso 1 1 calc R . . . .
C114 C -0.0002(4) -0.6451(4) 0.3210(3) 0.0525(11) Uani 1 1 d . . . . .
H11K H 0.0632 -0.7105 0.3295 0.079 Uiso 1 1 calc GR . . . .
H11L H -0.0497 -0.6626 0.3655 0.079 Uiso 1 1 calc GR . . . .
H11M H 0.0129 -0.5920 0.3321 0.079 Uiso 1 1 calc GR . . . .
C115 C 0.1194(3) -0.7064(3) -0.3912(3) 0.0390(8) Uani 1 1 d . . . . .
H11N H 0.1243 -0.7055 -0.4560 0.047 Uiso 1 1 calc R . . . .
H11O H 0.1800 -0.7683 -0.3539 0.047 Uiso 1 1 calc R . . . .
C116 C 0.1120(3) -0.6001(4) -0.3919(4) 0.0470(10) Uani 1 1 d . . . . .
H11P H 0.1713 -0.5893 -0.4223 0.070 Uiso 1 1 calc GR . . . .
H11Q H 0.1100 -0.6034 -0.3272 0.070 Uiso 1 1 calc GR . . . .
H11R H 0.0502 -0.5400 -0.4267 0.070 Uiso 1 1 calc GR . . . .
C117 C 0.1116(3) -1.1231(3) -0.4140(3) 0.0362(8) Uani 1 1 d . . . . .
H11S H 0.0536 -1.0940 -0.4573 0.043 Uiso 1 1 calc R . . . .
H11T H 0.0946 -1.1612 -0.3500 0.043 Uiso 1 1 calc R . . . .
C118 C 0.2083(4) -1.2018(4) -0.4459(4) 0.0550(12) Uani 1 1 d . . . . .
H11U H 0.2305 -1.1614 -0.5047 0.083 Uiso 1 1 calc GR . . . .
H11V H 0.1934 -1.2546 -0.4557 0.083 Uiso 1 1 calc GR . . . .
H11W H 0.2622 -1.2392 -0.3974 0.083 Uiso 1 1 calc GR . . . .
O11 O -0.36648(18) -0.41672(17) -0.50311(15) 0.0268(5) Uani 1 1 d . . . . .
O12 O -0.38914(19) -0.05921(18) -0.58975(16) 0.0300(5) Uani 1 1 d . . . . .
O13 O -0.53213(17) -0.49400(17) -0.13855(16) 0.0246(5) Uani 1 1 d . . . . .
O14 O -0.73956(19) -0.6689(2) -0.12791(19) 0.0350(6) Uani 1 1 d . . . . .
O15 O -0.13578(19) -0.83168(17) 0.02035(16) 0.0304(5) Uani 1 1 d . . . . .
O16 O -0.0476(2) -0.6854(2) 0.20419(17) 0.0362(6) Uani 1 1 d . . . . .
O17 O 0.02687(19) -0.7143(2) -0.3487(2) 0.0347(6) Uani 1 1 d . . . . .
O18 O 0.1308(2) -1.0362(2) -0.4145(2) 0.0430(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.544(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.495(6) . ?
C3 H3 0.9800 . ?
C3 C4 1.497(5) . ?
C3 O1 1.436(5) . ?
C4 C9 1.3900 . ?
C4 C5 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
O1 H1 0.8200 . ?
C10 H10R 0.9600 . ?
C10 H10S 0.9600 . ?
C10 H10T 0.9600 . ?
C10 C11 1.504(6) . ?
C11 H11X 0.9700 . ?
C11 H11Y 0.9700 . ?
C11 C12 1.535(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.507(4) . ?
C12 O2 1.430(4) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
O2 H2 0.8200 . ?
C19 C20 1.552(4) . ?
C19 C26 1.533(4) . ?
C19 C27 1.544(4) . ?
C19 C29 1.535(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.541(4) . ?
C21 C22 1.546(4) . ?
C21 C28 1.549(4) . ?
C21 C35 1.532(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.537(4) . ?
C23 C24 1.547(4) . ?
C23 C27 1.540(3) . ?
C23 C41 1.535(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.545(4) . ?
C25 C26 1.547(4) . ?
C25 C28 1.534(4) . ?
C25 C47 1.538(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.428(4) . ?
C29 C34 1.382(4) . ?
C30 C31 1.386(4) . ?
C30 O3 1.362(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(4) . ?
C32 C33 1.389(5) . ?
C32 O4 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.399(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.414(5) . ?
C35 C40 1.398(4) . ?
C36 C37 1.389(5) . ?
C36 O5 1.372(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(5) . ?
C38 C39 1.369(5) . ?
C38 O6 1.378(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.425(4) . ?
C41 C46 1.390(4) . ?
C42 C43 1.391(4) . ?
C42 O7 1.362(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(4) . ?
C44 C45 1.379(5) . ?
C44 O8 1.370(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.396(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.422(4) . ?
C47 C52 1.399(4) . ?
C48 C49 1.381(4) . ?
C48 O9 1.369(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.404(4) . ?
C50 C51 1.379(5) . ?
C50 O10 1.376(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.395(4) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.500(5) . ?
C53 O3 1.429(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.510(5) . ?
C55 O4 1.430(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.503(5) . ?
C57 O5 1.431(4) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.495(6) . ?
C59 O6 1.431(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.501(5) . ?
C61 O7 1.440(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.520(5) . ?
C63 O8 1.431(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.507(4) . ?
C65 O9 1.423(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.502(6) . ?
C67 O10 1.419(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.542(4) . ?
C69 C76 1.539(4) . ?
C69 C77 1.546(4) . ?
C69 C79 1.541(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.540(4) . ?
C71 C72 1.539(4) . ?
C71 C78 1.549(4) . ?
C71 C85 1.540(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.539(4) . ?
C73 C74 1.543(4) . ?
C73 C77 1.537(4) . ?
C73 C91 1.543(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.541(4) . ?
C75 C76 1.550(4) . ?
C75 C78 1.549(4) . ?
C75 C97 1.548(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.412(4) . ?
C79 C84 1.390(4) . ?
C80 C81 1.390(4) . ?
C80 O11 1.370(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.398(4) . ?
C82 C83 1.374(4) . ?
C82 O12 1.377(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.399(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.422(4) . ?
C85 C90 1.383(4) . ?
C86 C87 1.390(4) . ?
C86 O13 1.366(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.378(4) . ?
C88 C89 1.388(5) . ?
C88 O14 1.367(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.408(4) . ?
C90 H90 0.9300 . ?
C91 C92 1.415(4) . ?
C91 C96 1.388(4) . ?
C92 C93 1.381(4) . ?
C92 O15 1.376(3) . ?
C93 H93 0.9300 . ?
C93 C94 1.392(4) . ?
C94 C95 1.379(4) . ?
C94 O16 1.375(4) . ?
C95 H95 0.9300 . ?
C95 C96 1.404(4) . ?
C96 H96 0.9300 . ?
C97 C98 1.422(5) . ?
C97 C102 1.378(4) . ?
C98 C99 1.392(5) . ?
C98 O17 1.358(4) . ?
C99 H99 0.9300 . ?
C99 C100 1.386(5) . ?
C100 C101 1.374(5) . ?
C100 O18 1.375(4) . ?
C101 H101 0.9300 . ?
C101 C102 1.399(5) . ?
C102 H102 0.9300 . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C103 C104 1.503(5) . ?
C103 O11 1.425(4) . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C105 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C105 C106 1.506(4) . ?
C105 O12 1.445(4) . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C106 H10J 0.9600 . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C107 C108 1.493(4) . ?
C107 O13 1.437(4) . ?
C108 H10M 0.9600 . ?
C108 H10N 0.9600 . ?
C108 H10O 0.9600 . ?
C109 H10P 0.9700 . ?
C109 H10Q 0.9700 . ?
C109 C110 1.515(5) . ?
C109 O14 1.422(4) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C111 C112 1.443(6) . ?
C111 O15 1.426(4) . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C113 H11I 0.9700 . ?
C113 H11J 0.9700 . ?
C113 C114 1.507(5) . ?
C113 O16 1.426(4) . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C115 H11N 0.9700 . ?
C115 H11O 0.9700 . ?
C115 C116 1.512(5) . ?
C115 O17 1.430(4) . ?
C116 H11P 0.9600 . ?
C116 H11Q 0.9600 . ?
C116 H11R 0.9600 . ?
C117 H11S 0.9700 . ?
C117 H11T 0.9700 . ?
C117 C118 1.516(6) . ?
C117 O18 1.423(4) . ?
C118 H11U 0.9600 . ?
C118 H11V 0.9600 . ?
C118 H11W 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.9(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3 106.8 . . ?
C2 C3 C4 112.4(3) . . ?
C4 C3 H3 106.8 . . ?
O1 C3 C2 111.0(4) . . ?
O1 C3 H3 106.8 . . ?
O1 C3 C4 112.6(3) . . ?
C9 C4 C3 120.5(2) . . ?
C9 C4 C5 120.0 . . ?
C5 C4 C3 119.2(2) . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 O1 H1 109.5 . . ?
H10R C10 H10S 109.5 . . ?
H10R C10 H10T 109.5 . . ?
H10S C10 H10T 109.5 . . ?
C11 C10 H10R 109.5 . . ?
C11 C10 H10S 109.5 . . ?
C11 C10 H10T 109.5 . . ?
C10 C11 H11X 108.6 . . ?
C10 C11 H11Y 108.6 . . ?
C10 C11 C12 114.7(3) . . ?
H11X C11 H11Y 107.6 . . ?
C12 C11 H11X 108.6 . . ?
C12 C11 H11Y 108.6 . . ?
C11 C12 H12 108.8 . . ?
C13 C12 C11 110.2(3) . . ?
C13 C12 H12 108.8 . . ?
O2 C12 C11 106.0(3) . . ?
O2 C12 H12 108.8 . . ?
O2 C12 C13 114.0(3) . . ?
C14 C13 C12 119.04(19) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 C12 120.88(19) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C12 O2 H2 109.5 . . ?
C26 C19 C20 109.2(2) . . ?
C26 C19 C27 108.2(2) . . ?
C26 C19 C29 109.5(2) . . ?
C27 C19 C20 107.9(2) . . ?
C29 C19 C20 112.0(2) . . ?
C29 C19 C27 110.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.8(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C20 C21 C22 109.7(2) . . ?
C20 C21 C28 107.7(2) . . ?
C22 C21 C28 107.5(2) . . ?
C35 C21 C20 111.1(2) . . ?
C35 C21 C22 109.7(2) . . ?
C35 C21 C28 111.1(2) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.1(2) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 C24 110.0(2) . . ?
C22 C23 C27 108.1(2) . . ?
C27 C23 C24 107.2(2) . . ?
C41 C23 C22 111.7(2) . . ?
C41 C23 C24 108.7(2) . . ?
C41 C23 C27 111.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.6(2) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 C26 110.1(2) . . ?
C28 C25 C24 107.8(2) . . ?
C28 C25 C26 107.7(2) . . ?
C28 C25 C47 112.3(2) . . ?
C47 C25 C24 109.8(2) . . ?
C47 C25 C26 109.2(2) . . ?
C19 C26 C25 110.9(2) . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C19 C27 H27A 109.0 . . ?
C19 C27 H27B 109.0 . . ?
C23 C27 C19 113.0(2) . . ?
C23 C27 H27A 109.0 . . ?
C23 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C21 C28 H28A 109.0 . . ?
C21 C28 H28B 109.0 . . ?
C25 C28 C21 112.9(2) . . ?
C25 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C19 121.9(3) . . ?
C34 C29 C19 122.6(2) . . ?
C34 C29 C30 115.5(3) . . ?
C31 C30 C29 121.5(3) . . ?
O3 C30 C29 115.9(2) . . ?
O3 C30 C31 122.6(3) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
O4 C32 C31 115.4(3) . . ?
O4 C32 C33 124.3(3) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(3) . . ?
C34 C33 H33 121.0 . . ?
C29 C34 C33 124.4(3) . . ?
C29 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C36 C35 C21 123.0(3) . . ?
C40 C35 C21 122.3(3) . . ?
C40 C35 C36 114.7(3) . . ?
C37 C36 C35 122.1(3) . . ?
O5 C36 C35 116.3(3) . . ?
O5 C36 C37 121.6(3) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 O6 124.4(3) . . ?
O6 C38 C37 115.4(3) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(3) . . ?
C40 C39 H39 120.7 . . ?
C35 C40 C39 124.2(3) . . ?
C35 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C42 C41 C23 122.0(2) . . ?
C46 C41 C23 122.7(3) . . ?
C46 C41 C42 115.3(3) . . ?
C43 C42 C41 121.0(3) . . ?
O7 C42 C41 117.5(3) . . ?
O7 C42 C43 121.6(3) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 120.0(3) . . ?
O8 C44 C43 114.5(3) . . ?
O8 C44 C45 125.5(3) . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(3) . . ?
C46 C45 H45 120.9 . . ?
C41 C46 C45 124.7(3) . . ?
C41 C46 H46 117.7 . . ?
C45 C46 H46 117.7 . . ?
C48 C47 C25 121.9(2) . . ?
C52 C47 C25 122.9(3) . . ?
C52 C47 C48 115.1(3) . . ?
C49 C48 C47 122.0(3) . . ?
O9 C48 C47 116.9(2) . . ?
O9 C48 C49 121.1(3) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.2(3) . . ?
O10 C50 C49 114.3(3) . . ?
O10 C50 C51 125.5(3) . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.4(3) . . ?
C52 C51 H51 120.8 . . ?
C47 C52 H52 117.9 . . ?
C51 C52 C47 124.1(3) . . ?
C51 C52 H52 117.9 . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
O3 C53 H53A 110.4 . . ?
O3 C53 H53B 110.4 . . ?
O3 C53 C54 106.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 H55A 110.4 . . ?
C56 C55 H55B 110.4 . . ?
O4 C55 H55A 110.4 . . ?
O4 C55 H55B 110.4 . . ?
O4 C55 C56 106.7(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
O5 C57 H57A 110.5 . . ?
O5 C57 H57B 110.5 . . ?
O5 C57 C58 106.1(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 108.5 . . ?
C60 C59 H59A 110.2 . . ?
C60 C59 H59B 110.2 . . ?
O6 C59 H59A 110.2 . . ?
O6 C59 H59B 110.2 . . ?
O6 C59 C60 107.5(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 108.6 . . ?
C62 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
O7 C61 H61A 110.4 . . ?
O7 C61 H61B 110.4 . . ?
O7 C61 C62 106.8(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
O8 C63 H63A 110.5 . . ?
O8 C63 H63B 110.5 . . ?
O8 C63 C64 106.0(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
O9 C65 H65A 110.4 . . ?
O9 C65 H65B 110.4 . . ?
O9 C65 C66 106.6(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H67A C67 H67B 108.5 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
O10 C67 H67A 110.3 . . ?
O10 C67 H67B 110.3 . . ?
O10 C67 C68 107.1(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C30 O3 C53 120.1(2) . . ?
C32 O4 C55 117.2(3) . . ?
C36 O5 C57 119.1(3) . . ?
C38 O6 C59 117.5(3) . . ?
C42 O7 C61 118.7(2) . . ?
C44 O8 C63 118.2(3) . . ?
C48 O9 C65 118.8(2) . . ?
C50 O10 C67 117.9(3) . . ?
C70 C69 C77 107.7(2) . . ?
C76 C69 C70 110.2(2) . . ?
C76 C69 C77 107.8(2) . . ?
C76 C69 C79 111.3(2) . . ?
C79 C69 C70 109.3(2) . . ?
C79 C69 C77 110.4(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 C69 110.7(2) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C70 C71 C78 107.7(2) . . ?
C72 C71 C70 110.4(2) . . ?
C72 C71 C78 107.1(2) . . ?
C72 C71 C85 110.1(2) . . ?
C85 C71 C70 109.9(2) . . ?
C85 C71 C78 111.6(2) . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C71 C72 C73 111.4(2) . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C72 C73 C74 109.5(2) . . ?
C72 C73 C91 109.8(2) . . ?
C77 C73 C72 107.6(2) . . ?
C77 C73 C74 107.9(2) . . ?
C77 C73 C91 111.2(2) . . ?
C91 C73 C74 110.7(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 C73 110.5(2) . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C74 C75 C76 109.9(2) . . ?
C74 C75 C78 108.0(2) . . ?
C74 C75 C97 108.6(2) . . ?
C78 C75 C76 108.2(2) . . ?
C97 C75 C76 111.4(2) . . ?
C97 C75 C78 110.7(2) . . ?
C69 C76 C75 110.2(2) . . ?
C69 C76 H76A 109.6 . . ?
C69 C76 H76B 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C69 C77 H77A 109.0 . . ?
C69 C77 H77B 109.0 . . ?
C73 C77 C69 113.1(2) . . ?
C73 C77 H77A 109.0 . . ?
C73 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C71 C78 H78A 109.1 . . ?
C71 C78 H78B 109.1 . . ?
C75 C78 C71 112.3(2) . . ?
C75 C78 H78A 109.1 . . ?
C75 C78 H78B 109.1 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 C69 121.8(2) . . ?
C84 C79 C69 122.5(2) . . ?
C84 C79 C80 115.7(3) . . ?
C81 C80 C79 121.6(3) . . ?
O11 C80 C79 116.8(2) . . ?
O11 C80 C81 121.6(3) . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.1(3) . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.2(3) . . ?
C83 C82 O12 124.7(3) . . ?
O12 C82 C81 115.0(3) . . ?
C82 C83 H83 120.8 . . ?
C82 C83 C84 118.4(3) . . ?
C84 C83 H83 120.8 . . ?
C79 C84 C83 124.0(3) . . ?
C79 C84 H84 118.0 . . ?
C83 C84 H84 118.0 . . ?
C86 C85 C71 121.3(2) . . ?
C90 C85 C71 123.0(3) . . ?
C90 C85 C86 115.7(3) . . ?
C87 C86 C85 121.2(3) . . ?
O13 C86 C85 117.5(3) . . ?
O13 C86 C87 121.3(3) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 121.1(3) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 C89 119.8(3) . . ?
O14 C88 C87 114.6(3) . . ?
O14 C88 C89 125.6(3) . . ?
C88 C89 H89 120.8 . . ?
C88 C89 C90 118.4(3) . . ?
C90 C89 H89 120.8 . . ?
C85 C90 C89 123.9(3) . . ?
C85 C90 H90 118.1 . . ?
C89 C90 H90 118.1 . . ?
C92 C91 C73 122.6(2) . . ?
C96 C91 C73 121.8(2) . . ?
C96 C91 C92 115.6(3) . . ?
C93 C92 C91 121.3(3) . . ?
O15 C92 C91 117.3(2) . . ?
O15 C92 C93 121.4(3) . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.8(3) . . ?
C94 C93 H93 119.6 . . ?
C95 C94 C93 120.2(3) . . ?
O16 C94 C93 114.2(3) . . ?
O16 C94 C95 125.6(3) . . ?
C94 C95 H95 121.1 . . ?
C94 C95 C96 117.7(3) . . ?
C96 C95 H95 121.1 . . ?
C91 C96 C95 124.3(3) . . ?
C91 C96 H96 117.9 . . ?
C95 C96 H96 117.9 . . ?
C98 C97 C75 122.3(3) . . ?
C102 C97 C75 122.1(3) . . ?
C102 C97 C98 115.6(3) . . ?
C99 C98 C97 120.8(3) . . ?
O17 C98 C97 117.5(3) . . ?
O17 C98 C99 121.6(3) . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 121.1(3) . . ?
C100 C99 H99 119.5 . . ?
C101 C100 C99 119.4(3) . . ?
C101 C100 O18 125.1(3) . . ?
O18 C100 C99 115.5(3) . . ?
C100 C101 H101 120.5 . . ?
C100 C101 C102 119.0(3) . . ?
C102 C101 H101 120.5 . . ?
C97 C102 C101 124.1(3) . . ?
C97 C102 H102 118.0 . . ?
C101 C102 H102 118.0 . . ?
H10A C103 H10B 108.6 . . ?
C104 C103 H10A 110.4 . . ?
C104 C103 H10B 110.4 . . ?
O11 C103 H10A 110.4 . . ?
O11 C103 H10B 110.4 . . ?
O11 C103 C104 106.5(3) . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10D 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10F C105 H10G 108.6 . . ?
C106 C105 H10F 110.3 . . ?
C106 C105 H10G 110.3 . . ?
O12 C105 H10F 110.3 . . ?
O12 C105 H10G 110.3 . . ?
O12 C105 C106 107.0(3) . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
H10K C107 H10L 108.6 . . ?
C108 C107 H10K 110.4 . . ?
C108 C107 H10L 110.4 . . ?
O13 C107 H10K 110.4 . . ?
O13 C107 H10L 110.4 . . ?
O13 C107 C108 106.7(3) . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
H10P C109 H10Q 108.5 . . ?
C110 C109 H10P 110.2 . . ?
C110 C109 H10Q 110.2 . . ?
O14 C109 H10P 110.2 . . ?
O14 C109 H10Q 110.2 . . ?
O14 C109 C110 107.4(3) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
H11D C111 H11E 108.3 . . ?
C112 C111 H11D 109.9 . . ?
C112 C111 H11E 109.9 . . ?
O15 C111 H11D 109.9 . . ?
O15 C111 H11E 109.9 . . ?
O15 C111 C112 109.0(3) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11I C113 H11J 108.6 . . ?
C114 C113 H11I 110.4 . . ?
C114 C113 H11J 110.4 . . ?
O16 C113 H11I 110.4 . . ?
O16 C113 H11J 110.4 . . ?
O16 C113 C114 106.5(3) . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
H11K C114 H11L 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
H11N C115 H11O 108.7 . . ?
C116 C115 H11N 110.5 . . ?
C116 C115 H11O 110.5 . . ?
O17 C115 H11N 110.5 . . ?
O17 C115 H11O 110.5 . . ?
O17 C115 C116 106.2(3) . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
C115 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
H11S C117 H11T 108.4 . . ?
C118 C117 H11S 110.0 . . ?
C118 C117 H11T 110.0 . . ?
O18 C117 H11S 110.0 . . ?
O18 C117 H11T 110.0 . . ?
O18 C117 C118 108.3(3) . . ?
C117 C118 H11U 109.5 . . ?
C117 C118 H11V 109.5 . . ?
C117 C118 H11W 109.5 . . ?
H11U C118 H11V 109.5 . . ?
H11U C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
C80 O11 C103 120.0(2) . . ?
C82 O12 C105 117.1(2) . . ?
C86 O13 C107 118.5(2) . . ?
C88 O14 C109 118.6(3) . . ?
C92 O15 C111 118.4(2) . . ?
C94 O16 C113 118.8(3) . . ?
C98 O17 C115 119.2(3) . . ?
C100 O18 C117 117.3(3) . . ?

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
O1 H1 O4 0.82 2.34 3.034(4) 142.5 .
O2 H2 O12 0.82 2.12 2.931(4) 170.5 .

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
C1 C2 C3 C4 177.1(4) . . . . ?
C1 C2 C3 O1 -55.7(5) . . . . ?
C2 C3 C4 C9 -36.0(4) . . . . ?
C2 C3 C4 C5 149.9(3) . . . . ?
C3 C4 C9 C8 -174.1(3) . . . . ?
C3 C4 C5 C6 174.2(3) . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
O1 C3 C4 C9 -162.2(3) . . . . ?
O1 C3 C4 C5 23.6(4) . . . . ?
C10 C11 C12 C13 171.3(3) . . . . ?
C10 C11 C12 O2 -64.9(3) . . . . ?
C11 C12 C13 C14 -72.0(3) . . . . ?
C11 C12 C13 C18 104.7(2) . . . . ?
C12 C13 C14 C15 176.7(3) . . . . ?
C12 C13 C18 C17 -176.7(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
O2 C12 C13 C14 168.9(2) . . . . ?
O2 C12 C13 C18 -14.4(3) . . . . ?
C19 C20 C21 C22 58.9(3) . . . . ?
C19 C20 C21 C28 -57.8(3) . . . . ?
C19 C20 C21 C35 -179.7(2) . . . . ?
C19 C29 C30 C31 -177.4(3) . . . . ?
C19 C29 C30 O3 2.8(4) . . . . ?
C19 C29 C34 C33 177.8(3) . . . . ?
C20 C19 C26 C25 -60.1(3) . . . . ?
C20 C19 C27 C23 58.5(3) . . . . ?
C20 C19 C29 C30 -59.6(4) . . . . ?
C20 C19 C29 C34 122.0(3) . . . . ?
C20 C21 C22 C23 -59.3(3) . . . . ?
C20 C21 C28 C25 58.8(3) . . . . ?
C20 C21 C35 C36 -58.0(4) . . . . ?
C20 C21 C35 C40 125.6(3) . . . . ?
C21 C22 C23 C24 -58.9(3) . . . . ?
C21 C22 C23 C27 57.9(3) . . . . ?
C21 C22 C23 C41 -179.7(2) . . . . ?
C21 C35 C36 C37 -178.2(3) . . . . ?
C21 C35 C36 O5 2.4(5) . . . . ?
C21 C35 C40 C39 177.4(3) . . . . ?
C22 C21 C28 C25 -59.3(3) . . . . ?
C22 C21 C35 C36 63.4(4) . . . . ?
C22 C21 C35 C40 -113.1(3) . . . . ?
C22 C23 C24 C25 58.9(3) . . . . ?
C22 C23 C27 C19 -58.8(3) . . . . ?
C22 C23 C41 C42 58.9(4) . . . . ?
C22 C23 C41 C46 -123.9(3) . . . . ?
C23 C24 C25 C26 59.1(3) . . . . ?
C23 C24 C25 C28 -58.1(3) . . . . ?
C23 C24 C25 C47 179.3(2) . . . . ?
C23 C41 C42 C43 175.3(3) . . . . ?
C23 C41 C42 O7 -3.6(4) . . . . ?
C23 C41 C46 C45 -175.4(3) . . . . ?
C24 C23 C27 C19 59.8(3) . . . . ?
C24 C23 C41 C42 -62.7(4) . . . . ?
C24 C23 C41 C46 114.5(3) . . . . ?
C24 C25 C26 C19 -58.4(3) . . . . ?
C24 C25 C28 C21 59.7(3) . . . . ?
C24 C25 C47 C48 -63.8(3) . . . . ?
C24 C25 C47 C52 117.2(3) . . . . ?
C25 C47 C48 C49 -176.3(3) . . . . ?
C25 C47 C48 O9 4.3(4) . . . . ?
C25 C47 C52 C51 176.3(3) . . . . ?
C26 C19 C20 C21 59.8(3) . . . . ?
C26 C19 C27 C23 -59.5(3) . . . . ?
C26 C19 C29 C30 61.6(4) . . . . ?
C26 C19 C29 C34 -116.8(3) . . . . ?
C26 C25 C28 C21 -59.0(3) . . . . ?
C26 C25 C47 C48 56.9(3) . . . . ?
C26 C25 C47 C52 -122.1(3) . . . . ?
C27 C19 C20 C21 -57.6(3) . . . . ?
C27 C19 C26 C25 57.1(3) . . . . ?
C27 C19 C29 C30 -179.6(3) . . . . ?
C27 C19 C29 C34 1.9(4) . . . . ?
C27 C23 C24 C25 -58.5(3) . . . . ?
C27 C23 C41 C42 179.6(3) . . . . ?
C27 C23 C41 C46 -3.2(4) . . . . ?
C28 C21 C22 C23 57.6(3) . . . . ?
C28 C21 C35 C36 -177.9(3) . . . . ?
C28 C21 C35 C40 5.7(4) . . . . ?
C28 C25 C26 C19 58.9(3) . . . . ?
C28 C25 C47 C48 176.3(2) . . . . ?
C28 C25 C47 C52 -2.7(4) . . . . ?
C29 C19 C20 C21 -178.8(2) . . . . ?
C29 C19 C26 C25 177.0(2) . . . . ?
C29 C19 C27 C23 -179.1(2) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C29 C30 O3 C53 175.6(3) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C30 C31 C32 O4 -178.0(3) . . . . ?
C31 C30 O3 C53 -4.2(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C31 C32 O4 C55 -173.3(3) . . . . ?
C32 C33 C34 C29 0.4(5) . . . . ?
C33 C32 O4 C55 8.1(5) . . . . ?
C34 C29 C30 C31 1.1(5) . . . . ?
C34 C29 C30 O3 -178.7(3) . . . . ?
C35 C21 C22 C23 178.5(2) . . . . ?
C35 C21 C28 C25 -179.3(2) . . . . ?
C35 C36 C37 C38 2.2(6) . . . . ?
C35 C36 O5 C57 171.7(3) . . . . ?
C36 C35 C40 C39 0.7(5) . . . . ?
C36 C37 C38 C39 -1.9(6) . . . . ?
C36 C37 C38 O6 178.0(4) . . . . ?
C37 C36 O5 C57 -7.8(6) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C37 C38 O6 C59 -174.5(3) . . . . ?
C38 C39 C40 C35 -0.5(5) . . . . ?
C39 C38 O6 C59 5.4(6) . . . . ?
C40 C35 C36 C37 -1.5(5) . . . . ?
C40 C35 C36 O5 179.1(3) . . . . ?
C41 C23 C24 C25 -178.5(2) . . . . ?
C41 C23 C27 C19 178.4(2) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C41 C42 O7 C61 174.8(3) . . . . ?
C42 C41 C46 C45 1.9(5) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C42 C43 C44 O8 -177.8(3) . . . . ?
C43 C42 O7 C61 -4.1(5) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C43 C44 O8 C63 -177.3(3) . . . . ?
C44 C45 C46 C41 -0.5(5) . . . . ?
C45 C44 O8 C63 4.4(5) . . . . ?
C46 C41 C42 C43 -2.1(5) . . . . ?
C46 C41 C42 O7 179.0(3) . . . . ?
C47 C25 C26 C19 -178.9(2) . . . . ?
C47 C25 C28 C21 -179.2(2) . . . . ?
C47 C48 C49 C50 -1.0(5) . . . . ?
C47 C48 O9 C65 -165.4(3) . . . . ?
C48 C47 C52 C51 -2.8(4) . . . . ?
C48 C49 C50 C51 -1.0(5) . . . . ?
C48 C49 C50 O10 179.0(3) . . . . ?
C49 C48 O9 C65 15.2(4) . . . . ?
C49 C50 C51 C52 1.0(4) . . . . ?
C49 C50 O10 C67 173.7(3) . . . . ?
C50 C51 C52 C47 0.9(4) . . . . ?
C51 C50 O10 C67 -6.4(5) . . . . ?
C52 C47 C48 C49 2.8(4) . . . . ?
C52 C47 C48 O9 -176.6(2) . . . . ?
C54 C53 O3 C30 -166.9(3) . . . . ?
C56 C55 O4 C32 179.8(3) . . . . ?
C58 C57 O5 C36 -171.3(3) . . . . ?
C60 C59 O6 C38 173.2(4) . . . . ?
C62 C61 O7 C42 177.2(3) . . . . ?
C64 C63 O8 C44 176.7(4) . . . . ?
C66 C65 O9 C48 175.0(2) . . . . ?
C68 C67 O10 C50 -177.6(3) . . . . ?
O3 C30 C31 C32 178.6(3) . . . . ?
O4 C32 C33 C34 178.2(3) . . . . ?
O5 C36 C37 C38 -178.4(4) . . . . ?
O6 C38 C39 C40 -178.9(3) . . . . ?
O7 C42 C43 C44 179.8(3) . . . . ?
O8 C44 C45 C46 177.3(3) . . . . ?
O9 C48 C49 C50 178.4(3) . . . . ?
O10 C50 C51 C52 -178.9(3) . . . . ?
C69 C70 C71 C72 58.2(3) . . . . ?
C69 C70 C71 C78 -58.4(3) . . . . ?
C69 C70 C71 C85 179.8(2) . . . . ?
C69 C79 C80 C81 178.1(3) . . . . ?
C69 C79 C80 O11 -3.2(4) . . . . ?
C69 C79 C84 C83 -179.1(3) . . . . ?
C70 C69 C76 C75 -59.2(3) . . . . ?
C70 C69 C77 C73 59.7(3) . . . . ?
C70 C69 C79 C80 -61.0(4) . . . . ?
C70 C69 C79 C84 116.8(3) . . . . ?
C70 C71 C72 C73 -58.2(3) . . . . ?
C70 C71 C78 C75 59.3(3) . . . . ?
C70 C71 C85 C86 -58.5(3) . . . . ?
C70 C71 C85 C90 119.6(3) . . . . ?
C71 C72 C73 C74 -59.8(3) . . . . ?
C71 C72 C73 C77 57.3(3) . . . . ?
C71 C72 C73 C91 178.5(2) . . . . ?
C71 C85 C86 C87 178.1(3) . . . . ?
C71 C85 C86 O13 -2.4(4) . . . . ?
C71 C85 C90 C89 -178.6(3) . . . . ?
C72 C71 C78 C75 -59.5(3) . . . . ?
C72 C71 C85 C86 63.2(3) . . . . ?
C72 C71 C85 C90 -118.7(3) . . . . ?
C72 C73 C74 C75 59.0(3) . . . . ?
C72 C73 C77 C69 -59.2(3) . . . . ?
C72 C73 C91 C92 62.0(4) . . . . ?
C72 C73 C91 C96 -116.0(3) . . . . ?
C73 C74 C75 C76 59.6(3) . . . . ?
C73 C74 C75 C78 -58.3(3) . . . . ?
C73 C74 C75 C97 -178.3(2) . . . . ?
C73 C91 C92 C93 -178.1(3) . . . . ?
C73 C91 C92 O15 1.3(4) . . . . ?
C73 C91 C96 C95 177.6(3) . . . . ?
C74 C73 C77 C69 58.8(3) . . . . ?
C74 C73 C91 C92 -59.0(4) . . . . ?
C74 C73 C91 C96 123.0(3) . . . . ?
C74 C75 C76 C69 -59.9(3) . . . . ?
C74 C75 C78 C71 59.8(3) . . . . ?
C74 C75 C97 C98 -63.7(4) . . . . ?
C74 C75 C97 C102 115.0(3) . . . . ?
C75 C97 C98 C99 176.5(3) . . . . ?
C75 C97 C98 O17 -1.3(5) . . . . ?
C75 C97 C102 C101 -177.4(3) . . . . ?
C76 C69 C70 C71 59.9(3) . . . . ?
C76 C69 C77 C73 -59.3(3) . . . . ?
C76 C69 C79 C80 61.0(4) . . . . ?
C76 C69 C79 C84 -121.3(3) . . . . ?
C76 C75 C78 C71 -59.2(3) . . . . ?
C76 C75 C97 C98 57.4(4) . . . . ?
C76 C75 C97 C102 -123.9(3) . . . . ?
C77 C69 C70 C71 -57.5(3) . . . . ?
C77 C69 C76 C75 58.1(3) . . . . ?
C77 C69 C79 C80 -179.3(3) . . . . ?
C77 C69 C79 C84 -1.5(4) . . . . ?
C77 C73 C74 C75 -57.8(3) . . . . ?
C77 C73 C91 C92 -179.0(3) . . . . ?
C77 C73 C91 C96 3.0(4) . . . . ?
C78 C71 C72 C73 58.8(3) . . . . ?
C78 C71 C85 C86 -178.0(2) . . . . ?
C78 C71 C85 C90 0.1(4) . . . . ?
C78 C75 C76 C69 57.8(3) . . . . ?
C78 C75 C97 C98 177.9(3) . . . . ?
C78 C75 C97 C102 -3.4(4) . . . . ?
C79 C69 C70 C71 -177.5(2) . . . . ?
C79 C69 C76 C75 179.4(2) . . . . ?
C79 C69 C77 C73 179.0(2) . . . . ?
C79 C80 C81 C82 0.8(5) . . . . ?
C79 C80 O11 C103 -175.8(3) . . . . ?
C80 C79 C84 C83 -1.2(5) . . . . ?
C80 C81 C82 C83 -0.9(5) . . . . ?
C80 C81 C82 O12 178.6(3) . . . . ?
C81 C80 O11 C103 2.9(5) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C81 C82 O12 C105 171.9(3) . . . . ?
C82 C83 C84 C79 1.0(5) . . . . ?
C83 C82 O12 C105 -8.7(5) . . . . ?
C84 C79 C80 C81 0.2(4) . . . . ?
C84 C79 C80 O11 178.9(3) . . . . ?
C85 C71 C72 C73 -179.7(2) . . . . ?
C85 C71 C78 C75 179.9(2) . . . . ?
C85 C86 C87 C88 0.4(5) . . . . ?
C85 C86 O13 C107 164.0(3) . . . . ?
C86 C85 C90 C89 -0.4(4) . . . . ?
C86 C87 C88 C89 0.0(5) . . . . ?
C86 C87 C88 O14 -179.5(3) . . . . ?
C87 C86 O13 C107 -16.5(4) . . . . ?
C87 C88 C89 C90 -0.6(4) . . . . ?
C87 C88 O14 C109 -170.8(3) . . . . ?
C88 C89 C90 C85 0.8(4) . . . . ?
C89 C88 O14 C109 9.7(5) . . . . ?
C90 C85 C86 C87 -0.2(4) . . . . ?
C90 C85 C86 O13 179.3(2) . . . . ?
C91 C73 C74 C75 -179.7(2) . . . . ?
C91 C73 C77 C69 -179.6(2) . . . . ?
C91 C92 C93 C94 1.1(5) . . . . ?
C91 C92 O15 C111 -177.1(3) . . . . ?
C92 C91 C96 C95 -0.5(5) . . . . ?
C92 C93 C94 C95 -1.8(5) . . . . ?
C92 C93 C94 O16 178.4(3) . . . . ?
C93 C92 O15 C111 2.3(5) . . . . ?
C93 C94 C95 C96 1.3(5) . . . . ?
C93 C94 O16 C113 -177.8(3) . . . . ?
C94 C95 C96 C91 -0.1(5) . . . . ?
C95 C94 O16 C113 2.4(5) . . . . ?
C96 C91 C92 C93 0.1(5) . . . . ?
C96 C91 C92 O15 179.4(3) . . . . ?
C97 C75 C76 C69 179.7(2) . . . . ?
C97 C75 C78 C71 178.5(2) . . . . ?
C97 C98 C99 C100 2.0(5) . . . . ?
C97 C98 O17 C115 -172.0(3) . . . . ?
C98 C97 C102 C101 1.3(5) . . . . ?
C98 C99 C100 C101 -0.7(6) . . . . ?
C98 C99 C100 O18 179.6(3) . . . . ?
C99 C98 O17 C115 10.3(5) . . . . ?
C99 C100 C101 C102 -0.3(5) . . . . ?
C99 C100 O18 C117 177.3(3) . . . . ?
C100 C101 C102 C97 -0.1(5) . . . . ?
C101 C100 O18 C117 -2.3(5) . . . . ?
C102 C97 C98 C99 -2.3(5) . . . . ?
C102 C97 C98 O17 179.9(3) . . . . ?
C104 C103 O11 C80 169.0(3) . . . . ?
C106 C105 O12 C82 -178.8(3) . . . . ?
C108 C107 O13 C86 -173.0(3) . . . . ?
C110 C109 O14 C88 175.5(3) . . . . ?
C112 C111 O15 C92 177.6(4) . . . . ?
C114 C113 O16 C94 179.7(3) . . . . ?
C116 C115 O17 C98 170.1(3) . . . . ?
C118 C117 O18 C100 -177.3(3) . . . . ?
O11 C80 C81 C82 -177.8(3) . . . . ?
O12 C82 C83 C84 -179.4(3) . . . . ?
O13 C86 C87 C88 -179.1(3) . . . . ?
O14 C88 C89 C90 178.9(3) . . . . ?
O15 C92 C93 C94 -178.3(3) . . . . ?
O16 C94 C95 C96 -178.9(3) . . . . ?
O17 C98 C99 C100 179.8(3) . . . . ?
O18 C100 C101 C102 179.4(3) . . . . ?

_olex2_date_sample_data_collection 2021-06-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1858
_database_code_depnum_ccdc_archive 'CCDC 2126632'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H64 O8, C9 H13 N'
_chemical_formula_sum            'C59 H77 N O8'
_chemical_formula_weight         928.21
_chemical_absolute_configuration unknown
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOCl
_chemical_oxdiff_usercomment     R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4791(2)
_cell_length_b                   14.6694(3)
_cell_length_c                   15.3429(3)
_cell_angle_alpha                66.8561(18)
_cell_angle_beta                 80.7799(14)
_cell_angle_gamma                62.3050(16)
_cell_volume                     2652.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29241
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7950
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44949
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.863
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  -2.00   1.00    1.00    --  -41.14 -19.00 -60.00  115
  2  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00-150.00   98
  3  ω    -74.00  12.00   1.00    1.00    --  -41.14  77.00 120.00   86
  4  ω   -112.00 -13.00   1.00    1.00    --  -41.14 -57.00 120.00   99
  5  ω    -68.00  25.00   1.00    1.00    --  -41.14  57.00 -90.00   93
  6  ω     24.00  95.00   1.00    1.00    --   41.14-125.00  30.00   71
  7  ω      7.00  32.00   1.00    1.00    --   42.00  87.00-139.65   25
  8  ω     11.00  36.00   1.00    1.00    --   46.00  84.00 -28.84   25
  9  ω     12.00  37.00   1.00    1.00    --   46.00  83.00 112.38   25
 10  ω     16.00  41.00   1.00    1.00    --   50.00  81.00-115.55   25
 11  ω     16.00  41.00   1.00    1.00    --   50.00  81.00  23.66   25
 12  ω     16.00  41.00   1.00    1.00    --   50.00  82.00 156.93   25
 13  ω     30.00  56.00   1.00    1.00    --   62.00  77.00 -88.78   26
 14  ω     29.00  55.00   1.00    1.00    --   62.00  77.00-158.42   26
 15  ω    116.00 142.00   1.00    1.00    --   66.00  77.00  82.21   26
 16  ω     37.00  65.00   1.00    1.00    --   66.00  77.00-130.11   28
 17  ω     34.00  60.00   1.00    1.00    --   66.00  76.00 -37.43   26
 18  ω     33.00  67.00   1.00    1.00    --   66.00  77.00  82.21   34
 19  ω     34.00  60.00   1.00    1.00    --   66.00  76.00 -69.21   26
 20  ω    108.00 135.00   1.00    1.00    --   70.00  76.00-160.63   27
 21  ω     94.00 124.00   1.00    1.00    --   70.00  77.00 146.01   30
 22  ω     37.00  69.00   1.00    1.00    --   70.00  77.00 146.01   32
 23  ω     38.00  64.00   1.00    1.00    --   70.00  76.00  -7.04   26
 24  ω     37.00  74.00   1.00    1.00    --   70.00  77.00  28.83   37
 25  ω     38.00  75.00   1.00    1.00    --   70.00  76.00-160.63   37
 26  ω     41.00  83.00   1.00    1.00    --   74.00  77.00 106.03   42
 27  ω     78.00 105.00   1.00    1.02    --  107.17  61.00   0.00   27
 28  ω     75.00 177.00   1.00    1.02    --  107.17  77.00-180.00  102
 29  ω     66.00 117.00   1.00    1.02    --  107.17-125.00-180.00   51
 30  ω     75.00 177.00   1.00    1.02    --  107.17  77.00 150.00  102
 31  ω     76.00 176.00   1.00    1.02    --  107.17  77.00  90.00  100
 32  ω     75.00 170.00   1.00    1.02    --  107.17  77.00   0.00   95
 33  ω     78.00 110.00   1.00    1.02    --  107.17  61.00 -60.00   32
 34  ω     25.00 107.00   1.00    1.02    --  107.17 -94.00 -90.00   82
 35  ω     78.00 139.00   1.00    1.02    --  107.17  61.00-120.00   61
 36  ω     75.00 175.00   1.00    1.02    --  107.17  77.00  60.00  100
 37  ω     75.00 145.00   1.00    1.02    --  107.17  77.00 -30.00   70
 38  ω    116.00 143.00   1.00    1.02    --  107.17  77.00  30.00   27
 39  ω     76.00 101.00   1.00    1.02    --  107.17  77.00  30.00   25
 40  ω     26.00  83.00   1.00    1.02    --  107.17 -94.00  90.00   57
 41  ω    122.00 164.00   1.00    1.02    --  107.17  77.00 120.00   42
 42  ω     79.00 112.00   1.00    1.02    --  107.17  61.00  60.00   33
 43  ω     75.00 101.00   1.00    1.02    --  107.17  77.00 120.00   26
 44  ω     76.00 177.00   1.00    1.02    --  107.17  77.00 -60.00  101
 45  ω     80.00 107.00   1.00    1.02    --  107.17  61.00-150.00   27
 46  ω     78.00 104.00   1.00    1.02    --  107.17  61.00 -90.00   26
 47  ω    117.00 175.00   1.00    1.02    --  107.17  77.00 -90.00   58
 48  ω     75.00 172.00   1.00    1.02    --  107.17  77.00-120.00   97
 49  ω    117.00 143.00   1.00    1.02    --  107.17  77.00-150.00   26
 50  ω     83.00 116.00   1.00    1.02    --  107.17  61.00 150.00   33
 51  ω     75.00 101.00   1.00    1.02    --  107.17  77.00 -90.00   26
 52  ω     75.00 101.00   1.00    1.02    --  107.17  77.00-150.00   26
 53  ω     45.00 106.00   1.00    1.02    --  107.17 -94.00   0.00   61
 54  ω     28.00 107.00   1.00    1.02    --  107.17 -94.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0186680000
_diffrn_orient_matrix_UB_12      0.0200291000
_diffrn_orient_matrix_UB_13      0.0855587000
_diffrn_orient_matrix_UB_21      -0.1180125000
_diffrn_orient_matrix_UB_22      0.0721648000
_diffrn_orient_matrix_UB_23      0.0028513000
_diffrn_orient_matrix_UB_31      -0.0132443000
_diffrn_orient_matrix_UB_32      -0.1030253000
_diffrn_orient_matrix_UB_33      0.0678572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                18783
_reflns_number_total             19817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 8162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         19817
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+0.8089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C12A = C13-C12
 1.5 with sigma of 0.01
 N2-C12 = N2A-C12A
 1.47 with sigma of 0.01
 C12A-C11A = C11-C10 = C12-C11 = C11A-C10A
 1.54 with sigma of 0.01
 C12A-C10A
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C12 \\sim N2 \\sim C11 \\sim C13 \\sim C10 \\sim C14 \\sim C18 \\sim C15 \\sim
C17 \\sim C16 \\sim C12A \\sim C13A \\sim C14A \\sim C18A \\sim C15A \\sim C17A
\\sim N2A \\sim C11A \\sim C16A \\sim C10A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C12, N2, C11, C13, C10, C14, C18, C15, C17, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2A, C15A, C14A, C16A, C13A, C17A, C18A, C12A, C11A, C10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C12A)=Sof(H12A)=Sof(N2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C11A)=Sof(H11M)=Sof(H11N)=Sof(C10A)=Sof(H10N)=Sof(H10O)=
 Sof(H10P)=1-FVAR(2)
 Sof(N2)=Sof(H2C)=Sof(H2D)=Sof(C10)=Sof(H10K)=Sof(H10L)=Sof(H10M)=Sof(C11)=
 Sof(H11K)=Sof(H11L)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12), C12A(H12A)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C35(H35A,H35B), C37(H37A,H37B), C45(H45A,H45B),
 C45(H45C,H45D), C47(H47A,H47B), C55(H55A,H55B), C57(H57A,H57B), C65(H65A,H65B),
  C67(H67A,H67B), C70(H70A,H70B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C85(H85A,H85B), C87(H87A,H87B),
 C95(H95A,H95B), C97(H97A,H97B), C105(H10A,H10B), C107(H10F,H10G), C115(H11A,
 H11B), C117(H11F,H11G), C2(H2A,H2B), C11(H11K,H11L), C11A(H11M,H11N)
6.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C33(H33), C34(H34), C41(H41), C43(H43), C44(H44), C51(H51),
 C53(H53), C54(H54), C61(H61), C63(H63), C64(H64), C81(H81), C83(H83), C84(H84),
  C91(H91), C93(H93), C94(H94), C101(H101), C103(H103), C104(H104), C111(H111),
 C113(H113), C114(H114), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C14A(H14A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A)
6.d Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18), C13A(C14A,C15A,C16A,C17A,C18A)
6.e X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2C,H2D), N2A(H2AA,H2AB)
6.f Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C106(H10C,H10D,H10E), C108(H10H,H10I,H10J), C116(H11C,
 H11D,H11E), C118(H11H,H11I,H11J), C1(H1C,H1D,H1E), C10(H10K,H10L,H10M),
 C46A(H46D,H46E,H46F), C10A(H10N,H10O,H10P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21562(18) 0.4315(2) 0.71905(19) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.1108(2) 0.7520(2) 0.7906(2) 0.0398(6) Uani 1 1 d . . . . .
O3 O 0.77610(17) 0.2095(2) 0.50557(17) 0.0287(5) Uani 1 1 d . . . . .
O4 O 0.9901(2) 0.3717(2) 0.5046(2) 0.0420(7) Uani 1 1 d . . . . .
O5 O 0.60858(18) 0.12977(18) 0.87008(15) 0.0267(5) Uani 1 1 d . . . . .
O6 O 0.62556(19) -0.22551(19) 0.95467(17) 0.0311(5) Uani 1 1 d . . . . .
O7 O 0.37552(18) 0.55017(19) 0.35361(16) 0.0281(5) Uani 1 1 d . . . . .
O8 O 0.2857(2) 0.4058(2) 0.17149(17) 0.0344(6) Uani 1 1 d . . . . .
C19 C 0.4147(2) 0.4191(3) 0.6518(2) 0.0217(6) Uani 1 1 d . . . . .
C20 C 0.5182(2) 0.4313(3) 0.6260(2) 0.0205(6) Uani 1 1 d . . . . .
H20A H 0.502597 0.504908 0.579846 0.025 Uiso 1 1 calc R U . . .
H20B H 0.547870 0.423388 0.682379 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5991(2) 0.3456(2) 0.5852(2) 0.0193(6) Uani 1 1 d . . . . .
C22 C 0.6228(2) 0.2296(2) 0.6595(2) 0.0193(6) Uani 1 1 d . . . . .
H22A H 0.653505 0.219797 0.716206 0.023 Uiso 1 1 calc R U . . .
H22B H 0.672825 0.174085 0.634676 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5220(2) 0.2140(3) 0.6850(2) 0.0202(6) Uani 1 1 d . . . . .
C24 C 0.4426(2) 0.3019(3) 0.7249(2) 0.0208(6) Uani 1 1 d . . . . .
H24A H 0.379833 0.291311 0.741728 0.025 Uiso 1 1 calc R U . . .
H24B H 0.471855 0.293074 0.781949 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4742(2) 0.2336(2) 0.5925(2) 0.0190(6) Uani 1 1 d . . . . .
H25A H 0.523070 0.178665 0.566566 0.023 Uiso 1 1 calc R U . . .
H25B H 0.411131 0.223487 0.607199 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3689(2) 0.4344(2) 0.5600(2) 0.0206(6) Uani 1 1 d . . . . .
H26A H 0.305290 0.425281 0.574083 0.025 Uiso 1 1 calc R U . . .
H26B H 0.351647 0.508527 0.514411 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5492(2) 0.3624(3) 0.4946(2) 0.0194(6) Uani 1 1 d . . . . .
H27A H 0.534337 0.435671 0.448171 0.023 Uiso 1 1 calc R U . . .
H27B H 0.597995 0.308713 0.467437 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4478(2) 0.3494(2) 0.5172(2) 0.0190(6) Uani 1 1 d . . . . .
C29 C 0.3353(2) 0.5071(3) 0.6903(2) 0.0245(7) Uani 1 1 d . . . . .
C30 C 0.2363(3) 0.5115(3) 0.7228(2) 0.0275(7) Uani 1 1 d . . . . .
C31 C 0.1654(3) 0.5936(3) 0.7549(3) 0.0318(7) Uani 1 1 d . . . . .
H31 H 0.101148 0.594377 0.775828 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1881(3) 0.6754(3) 0.7568(2) 0.0298(7) Uani 1 1 d . . . . .
C33 C 0.2820(3) 0.6750(3) 0.7247(2) 0.0292(7) Uani 1 1 d . . . . .
H33 H 0.298016 0.729531 0.724517 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3537(3) 0.5913(3) 0.6922(2) 0.0271(7) Uani 1 1 d . . . . .
H34 H 0.417227 0.592179 0.670709 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1286(3) 0.4152(3) 0.7690(3) 0.0388(9) Uani 1 1 d . . . . .
H35A H 0.063433 0.475771 0.737700 0.047 Uiso 1 1 calc R U . . .
H35B H 0.129240 0.410976 0.833589 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1403(3) 0.3086(4) 0.7682(3) 0.0460(10) Uani 1 1 d . . . . .
H36A H 0.131597 0.316725 0.704350 0.069 Uiso 1 1 calc R U . . .
H36B H 0.088287 0.289510 0.807063 0.069 Uiso 1 1 calc R U . . .
H36C H 0.208451 0.251091 0.792510 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1302(3) 0.8394(3) 0.7902(3) 0.0388(9) Uani 1 1 d . . . . .
H37A H 0.139901 0.882554 0.725912 0.047 Uiso 1 1 calc R U . . .
H37B H 0.192648 0.809231 0.827759 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0371(3) 0.9106(4) 0.8317(4) 0.0518(11) Uani 1 1 d . . . . .
H38A H -0.023062 0.945069 0.790975 0.078 Uiso 1 1 calc R U . . .
H38B H 0.050028 0.966500 0.837549 0.078 Uiso 1 1 calc R U . . .
H38C H 0.024768 0.865746 0.893190 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7008(2) 0.3582(3) 0.5615(2) 0.0214(6) Uani 1 1 d . . . . .
C40 C 0.7877(2) 0.2859(3) 0.5249(2) 0.0253(7) Uani 1 1 d . . . . .
C41 C 0.8814(3) 0.2951(3) 0.5074(3) 0.0314(8) Uani 1 1 d . . . . .
H41 H 0.937261 0.246575 0.483878 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8917(3) 0.3753(3) 0.5248(2) 0.0312(8) Uani 1 1 d . . . . .
C43 C 0.8094(3) 0.4481(3) 0.5586(2) 0.0295(7) Uani 1 1 d . . . . .
H43 H 0.815718 0.503002 0.569462 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7155(2) 0.4385(3) 0.5765(2) 0.0248(7) Uani 1 1 d . . . . .
H44 H 0.660278 0.488108 0.599568 0.030 Uiso 1 1 calc R U . . .
C45 C 0.8681(3) 0.1172(3) 0.4934(3) 0.0386(9) Uani 1 1 d . . . . .
H45A H 0.848246 0.078867 0.466366 0.046 Uiso 0.675(10) 1 calc R U P A 1
H45B H 0.914341 0.143795 0.450013 0.046 Uiso 0.675(10) 1 calc R U P A 1
H45C H 0.918909 0.086292 0.543731 0.046 Uiso 0.325(10) 1 calc R U P A 2
H45D H 0.899114 0.142228 0.433352 0.046 Uiso 0.325(10) 1 calc R U P A 2
C46 C 0.9213(4) 0.0420(5) 0.5834(5) 0.064(2) Uani 0.675(10) 1 d . . P A 1
H46A H 0.953347 0.075070 0.603786 0.095 Uiso 0.675(10) 1 calc R U P A 1
H46B H 0.974032 -0.025436 0.577039 0.095 Uiso 0.675(10) 1 calc R U P A 1
H46C H 0.872169 0.026386 0.629431 0.095 Uiso 0.675(10) 1 calc R U P A 1
C47 C 1.0047(3) 0.4590(4) 0.5059(4) 0.0486(11) Uani 1 1 d . . . . .
H47A H 0.995806 0.460803 0.569370 0.058 Uiso 1 1 calc R U . . .
H47B H 0.954761 0.529152 0.463212 0.058 Uiso 1 1 calc R U . . .
C48 C 1.1150(3) 0.4380(4) 0.4742(4) 0.0578(13) Uani 1 1 d . . . . .
H48A H 1.126189 0.423715 0.416511 0.087 Uiso 1 1 calc R U . . .
H48B H 1.163633 0.375225 0.522465 0.087 Uiso 1 1 calc R U . . .
H48C H 1.124985 0.501847 0.463414 0.087 Uiso 1 1 calc R U . . .
C49 C 0.5488(2) 0.0959(3) 0.7563(2) 0.0202(6) Uani 1 1 d . . . . .
C50 C 0.5936(2) 0.0560(3) 0.8477(2) 0.0221(6) Uani 1 1 d . . . . .
C51 C 0.6185(2) -0.0511(3) 0.9109(2) 0.0240(6) Uani 1 1 d . . . . .
H51 H 0.647811 -0.075155 0.970221 0.029 Uiso 1 1 calc R U . . .
C52 C 0.5996(2) -0.1227(3) 0.8859(2) 0.0250(7) Uani 1 1 d . . . . .
C53 C 0.5569(3) -0.0877(3) 0.7979(2) 0.0264(7) Uani 1 1 d . . . . .
H53 H 0.544146 -0.134819 0.780419 0.032 Uiso 1 1 calc R U . . .
C54 C 0.5334(2) 0.0197(3) 0.7357(2) 0.0244(6) Uani 1 1 d . . . . .
H54 H 0.505393 0.042166 0.676241 0.029 Uiso 1 1 calc R U . . .
C55 C 0.6476(3) 0.0979(3) 0.9627(2) 0.0318(8) Uani 1 1 d . . . . .
H55A H 0.720433 0.044251 0.970381 0.038 Uiso 1 1 calc R U . . .
H55B H 0.608232 0.065280 1.010900 0.038 Uiso 1 1 calc R U . . .
C56 C 0.6356(4) 0.2013(3) 0.9716(3) 0.0460(10) Uani 1 1 d . . . . .
H56A H 0.670711 0.235555 0.920837 0.069 Uiso 1 1 calc R U . . .
H56B H 0.665474 0.182846 1.031262 0.069 Uiso 1 1 calc R U . . .
H56C H 0.562812 0.251509 0.968431 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6265(3) -0.3089(3) 0.9281(3) 0.0316(8) Uani 1 1 d . . . . .
H57A H 0.674734 -0.319822 0.877231 0.038 Uiso 1 1 calc R U . . .
H57B H 0.557481 -0.287246 0.906218 0.038 Uiso 1 1 calc R U . . .
C58 C 0.6604(3) -0.4139(3) 1.0145(3) 0.0434(9) Uani 1 1 d . . . . .
H58A H 0.664594 -0.472655 0.998302 0.065 Uiso 1 1 calc R U . . .
H58B H 0.610514 -0.403085 1.063336 0.065 Uiso 1 1 calc R U . . .
H58C H 0.727556 -0.432974 1.036890 0.065 Uiso 1 1 calc R U . . .
C59 C 0.4015(2) 0.3637(2) 0.4262(2) 0.0208(6) Uani 1 1 d . . . . .
C60 C 0.3680(2) 0.4639(3) 0.3464(2) 0.0218(6) Uani 1 1 d . . . . .
C61 C 0.3292(3) 0.4732(3) 0.2642(2) 0.0260(7) Uani 1 1 d . . . . .
H61 H 0.306865 0.540165 0.213129 0.031 Uiso 1 1 calc R U . . .
C62 C 0.3232(2) 0.3854(3) 0.2572(2) 0.0251(7) Uani 1 1 d . . . . .
C63 C 0.3542(2) 0.2857(3) 0.3335(2) 0.0248(6) Uani 1 1 d . . . . .
H63 H 0.349734 0.225836 0.330368 0.030 Uiso 1 1 calc R U . . .
C64 C 0.3926(2) 0.2781(3) 0.4156(2) 0.0215(6) Uani 1 1 d . . . . .
H64 H 0.413601 0.211157 0.466656 0.026 Uiso 1 1 calc R U . . .
C65 C 0.3481(3) 0.6501(3) 0.2721(3) 0.0350(8) Uani 1 1 d . . . . .
H65A H 0.274738 0.682663 0.255369 0.042 Uiso 1 1 calc R U . . .
H65B H 0.388825 0.634697 0.218518 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3694(4) 0.7263(4) 0.2951(4) 0.0551(12) Uani 1 1 d . . . . .
H66A H 0.326527 0.743537 0.346326 0.083 Uiso 1 1 calc R U . . .
H66B H 0.353972 0.793009 0.240458 0.083 Uiso 1 1 calc R U . . .
H66C H 0.441573 0.692443 0.313497 0.083 Uiso 1 1 calc R U . . .
C67 C 0.2813(3) 0.3185(3) 0.1563(3) 0.0377(9) Uani 1 1 d . . . . .
H67A H 0.234038 0.293873 0.200083 0.045 Uiso 1 1 calc R U . . .
H67B H 0.349907 0.256254 0.165646 0.045 Uiso 1 1 calc R U . . .
C68 C 0.2424(4) 0.3642(4) 0.0552(3) 0.0515(11) Uani 1 1 d . . . . .
H68A H 0.290715 0.386533 0.012688 0.077 Uiso 1 1 calc R U . . .
H68B H 0.175299 0.426843 0.046594 0.077 Uiso 1 1 calc R U . . .
H68C H 0.236454 0.308235 0.042162 0.077 Uiso 1 1 calc R U . . .
O9 O 0.12155(19) -0.13048(18) 0.40947(16) 0.0283(5) Uani 1 1 d . . . . .
O10 O 0.2221(2) 0.0056(2) 0.59085(17) 0.0355(6) Uani 1 1 d . . . . .
O11 O -0.10136(19) 0.29224(19) -0.11003(16) 0.0304(5) Uani 1 1 d . . . . .
O12 O -0.12645(19) 0.6494(2) -0.18585(17) 0.0329(5) Uani 1 1 d . . . . .
O13 O 0.28572(18) -0.0121(2) 0.0432(2) 0.0346(6) Uani 1 1 d . . . . .
O14 O 0.3883(2) -0.3326(2) -0.0275(2) 0.0472(7) Uani 1 1 d . . . . .
O15 O -0.27537(16) 0.22144(19) 0.24927(17) 0.0261(5) Uani 1 1 d . . . . .
O16 O -0.49291(17) 0.0625(2) 0.24829(18) 0.0318(5) Uani 1 1 d . . . . .
C69 C 0.0539(2) 0.0713(2) 0.2457(2) 0.0186(6) Uani 1 1 d . . . . .
C70 C 0.0281(2) 0.1869(3) 0.1708(2) 0.0202(6) Uani 1 1 d . . . . .
H70A H 0.091418 0.196605 0.156464 0.024 Uiso 1 1 calc R U . . .
H70B H -0.020546 0.241797 0.196961 0.024 Uiso 1 1 calc R U . . .
C71 C -0.0199(2) 0.2074(2) 0.0777(2) 0.0189(6) Uani 1 1 d . . . . .
C72 C 0.0593(2) 0.1192(3) 0.0375(2) 0.0219(6) Uani 1 1 d . . . . .
H72A H 0.030444 0.128826 -0.020130 0.026 Uiso 1 1 calc R U . . .
H72B H 0.122861 0.128391 0.021725 0.026 Uiso 1 1 calc R U . . .
C73 C 0.0848(2) 0.0019(2) 0.1109(2) 0.0193(6) Uani 1 1 d . . . . .
C74 C 0.1313(2) -0.0145(3) 0.2024(2) 0.0199(6) Uani 1 1 d . . . . .
H74A H 0.195719 -0.007036 0.188491 0.024 Uiso 1 1 calc R U . . .
H74B H 0.147408 -0.088487 0.247997 0.024 Uiso 1 1 calc R U . . .
C75 C -0.0493(2) 0.0596(3) 0.2677(2) 0.0187(6) Uani 1 1 d . . . . .
H75A H -0.035345 -0.013464 0.313980 0.022 Uiso 1 1 calc R U . . .
H75B H -0.097833 0.113585 0.294757 0.022 Uiso 1 1 calc R U . . .
C76 C -0.1204(2) 0.1929(3) 0.1021(2) 0.0201(6) Uani 1 1 d . . . . .
H76A H -0.150546 0.202661 0.045150 0.024 Uiso 1 1 calc R U . . .
H76B H -0.170506 0.249050 0.126283 0.024 Uiso 1 1 calc R U . . .
C77 C -0.0175(2) -0.0096(3) 0.1358(2) 0.0197(6) Uani 1 1 d . . . . .
H77A H -0.002387 -0.083141 0.181823 0.024 Uiso 1 1 calc R U . . .
H77B H -0.047231 -0.001255 0.079206 0.024 Uiso 1 1 calc R U . . .
C78 C -0.0986(2) 0.0774(2) 0.1769(2) 0.0183(6) Uani 1 1 d . . . . .
C79 C 0.1013(2) 0.0546(2) 0.3369(2) 0.0188(6) Uani 1 1 d . . . . .
C80 C 0.1343(2) -0.0462(3) 0.4157(2) 0.0222(6) Uani 1 1 d . . . . .
C81 C 0.1758(3) -0.0598(3) 0.4976(2) 0.0264(7) Uani 1 1 d . . . . .
H81 H 0.198296 -0.127402 0.547975 0.032 Uiso 1 1 calc R U . . .
C82 C 0.1839(2) 0.0293(3) 0.5043(2) 0.0267(7) Uani 1 1 d . . . . .
C83 C 0.1529(3) 0.1280(3) 0.4297(2) 0.0258(7) Uani 1 1 d . . . . .
H83 H 0.158296 0.186890 0.433768 0.031 Uiso 1 1 calc R U . . .
C84 C 0.1128(2) 0.1391(3) 0.3469(2) 0.0220(6) Uani 1 1 d . . . . .
H84 H 0.092958 0.206268 0.296136 0.026 Uiso 1 1 calc R U . . .
C85 C 0.1438(3) -0.2283(3) 0.4916(3) 0.0351(8) Uani 1 1 d . . . . .
H85A H 0.102103 -0.210408 0.543920 0.042 Uiso 1 1 calc R U . . .
H85B H 0.216970 -0.264156 0.510288 0.042 Uiso 1 1 calc R U . . .
C86 C 0.1181(3) -0.3030(3) 0.4667(3) 0.0414(9) Uani 1 1 d . . . . .
H86A H 0.163855 -0.325071 0.418535 0.062 Uiso 1 1 calc R U . . .
H86B H 0.047090 -0.264462 0.443439 0.062 Uiso 1 1 calc R U . . .
H86C H 0.126703 -0.367285 0.522039 0.062 Uiso 1 1 calc R U . . .
C87 C 0.2319(3) 0.0917(4) 0.6052(3) 0.0418(9) Uani 1 1 d . . . . .
H87A H 0.165000 0.156449 0.594829 0.050 Uiso 1 1 calc R U . . .
H87B H 0.281225 0.112675 0.561566 0.050 Uiso 1 1 calc R U . . .
C88 C 0.2703(4) 0.0459(4) 0.7061(3) 0.0550(12) Uani 1 1 d . . . . .
H88A H 0.331718 -0.023208 0.717612 0.082 Uiso 1 1 calc R U . . .
H88B H 0.216939 0.034332 0.748531 0.082 Uiso 1 1 calc R U . . .
H88C H 0.286523 0.097247 0.716598 0.082 Uiso 1 1 calc R U . . .
C89 C -0.0455(2) 0.3250(3) 0.0071(2) 0.0218(6) Uani 1 1 d . . . . .
C90 C -0.0891(2) 0.3657(3) -0.0848(2) 0.0232(6) Uani 1 1 d . . . . .
C91 C -0.1158(2) 0.4736(3) -0.1457(2) 0.0262(7) Uani 1 1 d . . . . .
H91 H -0.144951 0.498355 -0.205246 0.031 Uiso 1 1 calc R U . . .
C92 C -0.0996(2) 0.5454(3) -0.1190(2) 0.0256(7) Uani 1 1 d . . . . .
C93 C -0.0574(2) 0.5092(3) -0.0300(2) 0.0262(7) Uani 1 1 d . . . . .
H93 H -0.046631 0.556408 -0.010876 0.031 Uiso 1 1 calc R U . . .
C94 C -0.0314(2) 0.4000(3) 0.0305(2) 0.0233(6) Uani 1 1 d . . . . .
H94 H -0.002907 0.376187 0.090138 0.028 Uiso 1 1 calc R U . . .
C95 C -0.1408(3) 0.3246(3) -0.2019(2) 0.0330(8) Uani 1 1 d . . . . .
H95A H -0.103653 0.360302 -0.250134 0.040 Uiso 1 1 calc R U . . .
H95B H -0.214418 0.375865 -0.208182 0.040 Uiso 1 1 calc R U . . .
C96 C -0.1248(4) 0.2205(4) -0.2127(3) 0.0486(11) Uani 1 1 d . . . . .
H96A H -0.148394 0.238172 -0.274800 0.073 Uiso 1 1 calc R U . . .
H96B H -0.163673 0.187373 -0.165765 0.073 Uiso 1 1 calc R U . . .
H96C H -0.051931 0.169696 -0.204233 0.073 Uiso 1 1 calc R U . . .
C97 C -0.1248(3) 0.7311(3) -0.1564(3) 0.0328(8) Uani 1 1 d . . . . .
H97A H -0.054852 0.708171 -0.135884 0.039 Uiso 1 1 calc R U . . .
H97B H -0.171306 0.740179 -0.104214 0.039 Uiso 1 1 calc R U . . .
C98 C -0.1598(3) 0.8368(3) -0.2400(3) 0.0450(9) Uani 1 1 d . . . . .
H98A H -0.111339 0.827675 -0.290060 0.068 Uiso 1 1 calc R U . . .
H98B H -0.162787 0.894022 -0.222268 0.068 Uiso 1 1 calc R U . . .
H98C H -0.227737 0.856802 -0.261356 0.068 Uiso 1 1 calc R U . . .
C99 C 0.1644(2) -0.0872(3) 0.0717(2) 0.0219(6) Uani 1 1 d . . . . .
C100 C 0.2626(3) -0.0913(3) 0.0391(3) 0.0285(7) Uani 1 1 d . . . . .
C101 C 0.3355(3) -0.1742(3) 0.0066(3) 0.0385(9) Uani 1 1 d . . . . .
H101 H 0.399720 -0.175082 -0.014276 0.046 Uiso 1 1 calc R U . . .
C102 C 0.3118(3) -0.2548(3) 0.0055(3) 0.0343(8) Uani 1 1 d . . . . .
C103 C 0.2164(3) -0.2537(3) 0.0362(2) 0.0290(7) Uani 1 1 d . . . . .
H103 H 0.199642 -0.307335 0.035246 0.035 Uiso 1 1 calc R U . . .
C104 C 0.1454(2) -0.1699(3) 0.0687(2) 0.0242(6) Uani 1 1 d . . . . .
H104 H 0.081462 -0.169905 0.089642 0.029 Uiso 1 1 calc R U . . .
C105 C 0.3717(3) 0.0036(3) -0.0084(3) 0.0374(9) Uani 1 1 d . . . . .
H10A H 0.370209 0.006087 -0.072305 0.045 Uiso 1 1 calc R U . . .
H10B H 0.437176 -0.056449 0.022723 0.045 Uiso 1 1 calc R U . . .
C106 C 0.3608(3) 0.1121(3) -0.0108(3) 0.0394(9) Uani 1 1 d . . . . .
H10C H 0.417715 0.125738 -0.044524 0.059 Uiso 1 1 calc R U . . .
H10D H 0.361682 0.108773 0.052809 0.059 Uiso 1 1 calc R U . . .
H10E H 0.296041 0.170842 -0.042307 0.059 Uiso 1 1 calc R U . . .
C107 C 0.3705(3) -0.4208(3) -0.0263(3) 0.0399(9) Uani 1 1 d . . . . .
H10F H 0.311405 -0.392142 -0.067602 0.048 Uiso 1 1 calc R U . . .
H10G H 0.355651 -0.460220 0.037495 0.048 Uiso 1 1 calc R U . . .
C108 C 0.4679(4) -0.4974(4) -0.0602(4) 0.0638(14) Uani 1 1 d . . . . .
H10H H 0.484645 -0.456423 -0.121412 0.096 Uiso 1 1 calc R U . . .
H10I H 0.456310 -0.554811 -0.064662 0.096 Uiso 1 1 calc R U . . .
H10J H 0.524630 -0.529770 -0.016104 0.096 Uiso 1 1 calc R U . . .
C109 C -0.2013(2) 0.0671(2) 0.1999(2) 0.0187(6) Uani 1 1 d . . . . .
C110 C -0.2890(2) 0.1437(3) 0.2317(2) 0.0215(6) Uani 1 1 d . . . . .
C111 C -0.3844(2) 0.1400(3) 0.2454(2) 0.0240(6) Uani 1 1 d . . . . .
H111 H -0.441115 0.192987 0.263874 0.029 Uiso 1 1 calc R U . . .
C112 C -0.3956(2) 0.0574(3) 0.2315(2) 0.0230(6) Uani 1 1 d . . . . .
C113 C -0.3114(2) -0.0217(3) 0.2041(2) 0.0218(6) Uani 1 1 d . . . . .
H113 H -0.317472 -0.078432 0.196244 0.026 Uiso 1 1 calc R U . . .
C114 C -0.2164(2) -0.0141(3) 0.1884(2) 0.0210(6) Uani 1 1 d . . . . .
H114 H -0.160282 -0.066776 0.169025 0.025 Uiso 1 1 calc R U . . .
C115 C -0.3648(3) 0.3147(3) 0.2590(3) 0.0298(7) Uani 1 1 d . . . . .
H11A H -0.401983 0.291763 0.315327 0.036 Uiso 1 1 calc R U . . .
H11B H -0.411669 0.351884 0.204277 0.036 Uiso 1 1 calc R U . . .
C116 C -0.3266(3) 0.3907(3) 0.2666(3) 0.0332(8) Uani 1 1 d . . . . .
H11C H -0.285018 0.407735 0.213027 0.050 Uiso 1 1 calc R U . . .
H11D H -0.285204 0.355187 0.323898 0.050 Uiso 1 1 calc R U . . .
H11E H -0.385282 0.457715 0.267883 0.050 Uiso 1 1 calc R U . . .
C117 C -0.5074(3) -0.0268(3) 0.2472(3) 0.0352(8) Uani 1 1 d . . . . .
H11F H -0.458505 -0.096474 0.291292 0.042 Uiso 1 1 calc R U . . .
H11G H -0.496128 -0.030110 0.184208 0.042 Uiso 1 1 calc R U . . .
C118 C -0.6175(3) -0.0060(4) 0.2757(4) 0.0451(10) Uani 1 1 d . . . . .
H11H H -0.664891 0.065732 0.234615 0.068 Uiso 1 1 calc R U . . .
H11I H -0.626028 -0.009110 0.339983 0.068 Uiso 1 1 calc R U . . .
H11J H -0.631982 -0.061378 0.270681 0.068 Uiso 1 1 calc R U . . .
N1 N 0.6423(2) 0.7474(3) 0.1678(2) 0.0463(7) Uani 1 1 d . . . . .
H1A H 0.600225 0.802573 0.183929 0.056 Uiso 1 1 calc R U . . .
H1B H 0.637794 0.749643 0.111668 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6147(4) 0.6701(4) 0.3827(3) 0.0664(12) Uani 1 1 d . . . . .
H1C H 0.555311 0.727394 0.342096 0.100 Uiso 1 1 calc R U . . .
H1D H 0.612872 0.685780 0.438267 0.100 Uiso 1 1 calc R U . . .
H1E H 0.613021 0.600375 0.400973 0.100 Uiso 1 1 calc R U . . .
C2 C 0.7143(3) 0.6652(4) 0.3300(3) 0.0517(10) Uani 1 1 d . . . . .
H2A H 0.773620 0.604610 0.370445 0.062 Uiso 1 1 calc R U . . .
H2B H 0.718733 0.733060 0.317815 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7218(3) 0.6495(3) 0.2357(3) 0.0462(8) Uani 1 1 d . . . . .
H3 H 0.711418 0.584527 0.246360 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8317(3) 0.6306(3) 0.1985(3) 0.0430(8) Uani 1 1 d . . . . .
C5 C 0.8493(3) 0.7139(3) 0.1298(3) 0.0491(9) Uani 1 1 d . . . . .
H5 H 0.793667 0.782571 0.101885 0.059 Uiso 1 1 calc R U . . .
C6 C 0.9506(4) 0.6961(4) 0.1016(4) 0.0576(11) Uani 1 1 d . . . . .
H6 H 0.961391 0.753407 0.054236 0.069 Uiso 1 1 calc R U . . .
C7 C 1.0339(4) 0.5976(4) 0.1412(4) 0.0628(12) Uani 1 1 d . . . . .
H7 H 1.101265 0.587324 0.122544 0.075 Uiso 1 1 calc R U . . .
C8 C 1.0158(4) 0.5115(4) 0.2110(4) 0.0697(13) Uani 1 1 d . . . . .
H8 H 1.071791 0.443385 0.239774 0.084 Uiso 1 1 calc R U . . .
C9 C 0.9157(4) 0.5271(3) 0.2373(3) 0.0558(10) Uani 1 1 d . . . . .
H9 H 0.904043 0.468426 0.281118 0.067 Uiso 1 1 calc R U . . .
N2 N 0.8277(8) 0.7547(8) 0.4478(6) 0.070(3) Uani 0.614(5) 1 d D U P B 1
H2C H 0.839688 0.687611 0.482069 0.084 Uiso 0.614(5) 1 calc R U P B 1
H2D H 0.872031 0.768043 0.406563 0.084 Uiso 0.614(5) 1 calc R U P B 1
C10 C 0.6927(6) 1.0020(6) 0.5224(6) 0.067(2) Uani 0.614(5) 1 d D U P B 1
H10K H 0.654485 1.055647 0.464320 0.100 Uiso 0.614(5) 1 calc R U P B 1
H10L H 0.729069 1.030966 0.542797 0.100 Uiso 0.614(5) 1 calc R U P B 1
H10M H 0.645086 0.985891 0.570230 0.100 Uiso 0.614(5) 1 calc R U P B 1
C11 C 0.7688(7) 0.8994(7) 0.5069(7) 0.080(2) Uani 0.614(5) 1 d D U P B 1
H11K H 0.800300 0.843901 0.567935 0.096 Uiso 0.614(5) 1 calc R U P B 1
H11L H 0.823850 0.914321 0.468419 0.096 Uiso 0.614(5) 1 calc R U P B 1
C12 C 0.7296(5) 0.8484(6) 0.4598(6) 0.0535(15) Uani 0.614(5) 1 d D U P B 1
H12 H 0.690790 0.901299 0.399989 0.064 Uiso 0.614(5) 1 calc R U P B 1
C13 C 0.6630(4) 0.8056(5) 0.5364(4) 0.0677(18) Uani 0.614(5) 1 d DG U P B 1
C14 C 0.5560(4) 0.8644(5) 0.5177(4) 0.081(2) Uani 0.614(5) 1 d G U P B 1
H14 H 0.529852 0.926207 0.462340 0.098 Uiso 0.614(5) 1 calc R U P B 1
C15 C 0.4882(3) 0.8308(6) 0.5816(5) 0.080(2) Uani 0.614(5) 1 d G U P B 1
H15 H 0.416605 0.870136 0.569107 0.096 Uiso 0.614(5) 1 calc R U P B 1
C16 C 0.5273(5) 0.7384(6) 0.6643(5) 0.076(2) Uani 0.614(5) 1 d G U P B 1
H16 H 0.481937 0.715925 0.707094 0.091 Uiso 0.614(5) 1 calc R U P B 1
C17 C 0.6343(5) 0.6796(4) 0.6830(4) 0.071(2) Uani 0.614(5) 1 d G U P B 1
H17 H 0.660515 0.617782 0.738314 0.085 Uiso 0.614(5) 1 calc R U P B 1
C18 C 0.7022(3) 0.7132(4) 0.6190(4) 0.0636(16) Uani 0.614(5) 1 d G U P B 1
H18 H 0.773764 0.673851 0.631548 0.076 Uiso 0.614(5) 1 calc R U P B 1
C46A C 0.8396(9) 0.0290(10) 0.4955(8) 0.034(3) Uani 0.325(10) 1 d . . P A 2
H46D H 0.814467 -0.000208 0.556884 0.052 Uiso 0.325(10) 1 calc R U P A 2
H46E H 0.900168 -0.029502 0.482657 0.052 Uiso 0.325(10) 1 calc R U P A 2
H46F H 0.786140 0.060866 0.448133 0.052 Uiso 0.325(10) 1 calc R U P A 2
C13A C 0.6175(7) 0.8288(6) 0.5800(6) 0.0634(19) Uani 0.386(5) 1 d DG U P B 2
C14A C 0.6736(5) 0.7363(6) 0.6575(6) 0.0540(19) Uani 0.386(5) 1 d G U P B 2
H14A H 0.740064 0.721706 0.672373 0.065 Uiso 0.386(5) 1 calc R U P B 2
C15A C 0.6303(6) 0.6655(6) 0.7128(6) 0.059(2) Uani 0.386(5) 1 d G U P B 2
H15A H 0.667878 0.603544 0.764664 0.071 Uiso 0.386(5) 1 calc R U P B 2
C16A C 0.5310(7) 0.6872(7) 0.6906(7) 0.069(3) Uani 0.386(5) 1 d G U P B 2
H16A H 0.502061 0.639834 0.727606 0.083 Uiso 0.386(5) 1 calc R U P B 2
C17A C 0.4749(5) 0.7797(8) 0.6131(7) 0.063(3) Uani 0.386(5) 1 d G U P B 2
H17A H 0.408429 0.794287 0.598257 0.075 Uiso 0.386(5) 1 calc R U P B 2
C18A C 0.5181(6) 0.8505(7) 0.5578(6) 0.076(3) Uani 0.386(5) 1 d G U P B 2
H18A H 0.480613 0.912450 0.505966 0.092 Uiso 0.386(5) 1 calc R U P B 2
C12A C 0.6701(8) 0.8980(8) 0.5248(8) 0.072(2) Uani 0.386(5) 1 d D U P B 2
H12A H 0.701728 0.901190 0.574785 0.087 Uiso 0.386(5) 1 calc R U P B 2
N2A N 0.5863(10) 1.0136(8) 0.4849(8) 0.081(3) Uani 0.386(5) 1 d D U P B 2
H2AA H 0.521971 1.027363 0.496600 0.097 Uiso 0.386(5) 1 calc R U P B 2
H2AB H 0.602290 1.066301 0.450116 0.097 Uiso 0.386(5) 1 calc R U P B 2
C11A C 0.7653(13) 0.8635(13) 0.4587(11) 0.088(4) Uani 0.386(5) 1 d D U P B 2
H11M H 0.737844 0.893769 0.394540 0.106 Uiso 0.386(5) 1 calc R U P B 2
H11N H 0.807806 0.898781 0.458471 0.106 Uiso 0.386(5) 1 calc R U P B 2
C10A C 0.8355(15) 0.7421(13) 0.4827(15) 0.072(5) Uani 0.386(5) 1 d D U P B 2
H10N H 0.883435 0.716336 0.533102 0.108 Uiso 0.386(5) 1 calc R U P B 2
H10O H 0.873761 0.730287 0.427803 0.108 Uiso 0.386(5) 1 calc R U P B 2
H10P H 0.794126 0.702207 0.502420 0.108 Uiso 0.386(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C30 1.363(4) . ?
O1 C35 1.435(4) . ?
O2 C32 1.373(4) . ?
O2 C37 1.432(4) . ?
O3 C40 1.352(4) . ?
O3 C45 1.444(4) . ?
O4 C42 1.389(4) . ?
O4 C47 1.401(5) . ?
O5 C50 1.368(4) . ?
O5 C55 1.431(4) . ?
O6 C52 1.371(4) . ?
O6 C57 1.428(4) . ?
O7 C60 1.367(4) . ?
O7 C65 1.432(4) . ?
O8 C62 1.372(4) . ?
O8 C67 1.420(4) . ?
C19 C20 1.561(4) . ?
C19 C24 1.537(4) . ?
C19 C26 1.544(4) . ?
C19 C29 1.529(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.536(4) . ?
C21 C22 1.539(4) . ?
C21 C27 1.549(4) . ?
C21 C39 1.538(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.547(4) . ?
C23 C24 1.540(4) . ?
C23 C25 1.544(4) . ?
C23 C49 1.539(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C28 1.537(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C28 1.539(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.536(4) . ?
C28 C59 1.543(4) . ?
C29 C30 1.421(5) . ?
C29 C34 1.391(5) . ?
C30 C31 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(5) . ?
C32 C33 1.368(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.401(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.498(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.501(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.423(4) . ?
C39 C44 1.395(4) . ?
C40 C41 1.397(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(5) . ?
C42 C43 1.373(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.405(5) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 C46 1.439(8) . ?
C45 C46A 1.518(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.514(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.423(4) . ?
C49 C54 1.389(4) . ?
C50 C51 1.388(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.394(5) . ?
C52 C53 1.376(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(5) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.502(5) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.508(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.417(4) . ?
C59 C64 1.392(4) . ?
C60 C61 1.394(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.376(5) . ?
C62 C63 1.388(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.401(4) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.460(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.511(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O9 C80 1.373(4) . ?
O9 C85 1.425(4) . ?
O10 C82 1.373(4) . ?
O10 C87 1.435(4) . ?
O11 C90 1.368(4) . ?
O11 C95 1.421(4) . ?
O12 C92 1.370(4) . ?
O12 C97 1.447(4) . ?
O13 C100 1.375(4) . ?
O13 C105 1.428(4) . ?
O14 C102 1.373(4) . ?
O14 C107 1.426(5) . ?
O15 C110 1.371(4) . ?
O15 C115 1.422(4) . ?
O16 C112 1.364(4) . ?
O16 C117 1.428(4) . ?
C69 C70 1.534(4) . ?
C69 C74 1.545(4) . ?
C69 C75 1.551(4) . ?
C69 C79 1.540(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.550(4) . ?
C71 C72 1.547(4) . ?
C71 C76 1.534(4) . ?
C71 C89 1.534(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.544(4) . ?
C73 C74 1.539(4) . ?
C73 C77 1.540(4) . ?
C73 C99 1.547(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C78 1.542(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C78 1.542(4) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.552(4) . ?
C78 C109 1.535(4) . ?
C79 C80 1.414(4) . ?
C79 C84 1.393(4) . ?
C80 C81 1.383(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.408(4) . ?
C82 C83 1.366(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.400(4) . ?
C84 H84 0.9300 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.497(5) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.506(6) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.419(4) . ?
C89 C94 1.388(4) . ?
C90 C91 1.382(4) . ?
C91 H91 0.9300 . ?
C91 C92 1.391(5) . ?
C92 C93 1.384(4) . ?
C93 H93 0.9300 . ?
C93 C94 1.396(4) . ?
C94 H94 0.9300 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.506(5) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.489(5) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C100 1.411(4) . ?
C99 C104 1.382(4) . ?
C100 C101 1.398(5) . ?
C101 H101 0.9300 . ?
C101 C102 1.382(5) . ?
C102 C103 1.381(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.400(4) . ?
C104 H104 0.9300 . ?
C105 H10A 0.9700 . ?
C105 H10B 0.9700 . ?
C105 C106 1.510(5) . ?
C106 H10C 0.9600 . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C107 H10F 0.9700 . ?
C107 H10G 0.9700 . ?
C107 C108 1.507(5) . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C109 C110 1.421(4) . ?
C109 C114 1.385(4) . ?
C110 C111 1.386(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.391(4) . ?
C112 C113 1.383(4) . ?
C113 H113 0.9300 . ?
C113 C114 1.407(4) . ?
C114 H114 0.9300 . ?
C115 H11A 0.9700 . ?
C115 H11B 0.9700 . ?
C115 C116 1.503(5) . ?
C116 H11C 0.9600 . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C117 H11F 0.9700 . ?
C117 H11G 0.9700 . ?
C117 C118 1.501(5) . ?
C118 H11H 0.9600 . ?
C118 H11I 0.9600 . ?
C118 H11J 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C3 1.465(5) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 C2 1.521(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.535(6) . ?
C4 C5 1.364(6) . ?
C4 C9 1.394(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.356(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(7) . ?
C9 H9 0.9300 . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
N2 C12 1.497(8) . ?
C10 H10K 0.9600 . ?
C10 H10L 0.9600 . ?
C10 H10M 0.9600 . ?
C10 C11 1.481(8) . ?
C11 H11K 0.9700 . ?
C11 H11L 0.9700 . ?
C11 C12 1.534(8) . ?
C12 H12 0.9800 . ?
C12 C13 1.524(8) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C13A C12A 1.471(11) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C12A H12A 0.9800 . ?
C12A N2A 1.494(11) . ?
C12A C11A 1.579(12) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
C11A H11M 0.9700 . ?
C11A H11N 0.9700 . ?
C11A C10A 1.504(13) . ?
C10A H10N 0.9600 . ?
C10A H10O 0.9600 . ?
C10A H10P 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O1 C35 119.5(3) . . ?
C32 O2 C37 116.8(3) . . ?
C40 O3 C45 118.9(3) . . ?
C42 O4 C47 117.8(3) . . ?
C50 O5 C55 119.5(2) . . ?
C52 O6 C57 117.6(3) . . ?
C60 O7 C65 118.3(2) . . ?
C62 O8 C67 118.9(3) . . ?
C24 C19 C20 107.5(2) . . ?
C24 C19 C26 110.2(3) . . ?
C26 C19 C20 107.5(2) . . ?
C29 C19 C20 111.3(3) . . ?
C29 C19 C24 111.4(2) . . ?
C29 C19 C26 108.9(2) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.7(2) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 C22 108.1(2) . . ?
C20 C21 C27 107.3(2) . . ?
C20 C21 C39 111.8(2) . . ?
C22 C21 C27 109.9(2) . . ?
C39 C21 C22 109.4(2) . . ?
C39 C21 C27 110.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.7(2) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C24 C23 C22 109.6(2) . . ?
C24 C23 C25 107.8(2) . . ?
C25 C23 C22 107.7(2) . . ?
C49 C23 C22 109.5(2) . . ?
C49 C23 C24 111.7(2) . . ?
C49 C23 C25 110.4(2) . . ?
C19 C24 C23 110.9(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C23 C25 H25A 108.9 . . ?
C23 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C28 C25 C23 113.1(2) . . ?
C28 C25 H25A 108.9 . . ?
C28 C25 H25B 108.9 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C26 C19 110.6(2) . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
C21 C27 H27A 109.4 . . ?
C21 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C21 111.0(2) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C25 C28 C26 107.6(2) . . ?
C25 C28 C59 110.8(2) . . ?
C26 C28 C59 110.6(2) . . ?
C27 C28 C25 107.8(2) . . ?
C27 C28 C26 110.3(2) . . ?
C27 C28 C59 109.7(2) . . ?
C30 C29 C19 122.7(3) . . ?
C34 C29 C19 122.0(3) . . ?
C34 C29 C30 115.3(3) . . ?
O1 C30 C29 116.2(3) . . ?
O1 C30 C31 122.5(3) . . ?
C31 C30 C29 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.3(3) . . ?
C32 C31 H31 119.3 . . ?
O2 C32 C31 115.4(3) . . ?
C33 C32 O2 125.4(3) . . ?
C33 C32 C31 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C29 C34 C33 123.7(3) . . ?
C29 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
O1 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
O1 C35 C36 106.3(3) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 110.3 . . ?
O2 C37 H37B 110.3 . . ?
O2 C37 C38 107.3(3) . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C21 121.6(3) . . ?
C44 C39 C21 122.8(3) . . ?
C44 C39 C40 115.5(3) . . ?
O3 C40 C39 117.8(3) . . ?
O3 C40 C41 120.9(3) . . ?
C41 C40 C39 121.2(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 O4 113.0(3) . . ?
C43 C42 O4 126.8(3) . . ?
C43 C42 C41 120.2(3) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(3) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 123.3(3) . . ?
C39 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
O3 C45 H45A 109.7 . . ?
O3 C45 H45B 109.7 . . ?
O3 C45 H45C 109.6 . . ?
O3 C45 H45D 109.6 . . ?
O3 C45 C46A 110.1(5) . . ?
H45A C45 H45B 108.2 . . ?
H45C C45 H45D 108.2 . . ?
C46 C45 O3 110.0(4) . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C46A C45 H45C 109.6 . . ?
C46A C45 H45D 109.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 110.5 . . ?
O4 C47 H47B 110.5 . . ?
O4 C47 C48 106.3(3) . . ?
H47A C47 H47B 108.7 . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C23 122.2(3) . . ?
C54 C49 C23 122.8(3) . . ?
C54 C49 C50 115.0(3) . . ?
O5 C50 C49 116.1(3) . . ?
O5 C50 C51 122.2(3) . . ?
C51 C50 C49 121.7(3) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
O6 C52 C51 114.9(3) . . ?
O6 C52 C53 125.0(3) . . ?
C53 C52 C51 120.1(3) . . ?
C52 C53 H53 120.8 . . ?
C52 C53 C54 118.5(3) . . ?
C54 C53 H53 120.8 . . ?
C49 C54 C53 124.6(3) . . ?
C49 C54 H54 117.7 . . ?
C53 C54 H54 117.7 . . ?
O5 C55 H55A 110.4 . . ?
O5 C55 H55B 110.4 . . ?
O5 C55 C56 106.7(3) . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 H55A 110.4 . . ?
C56 C55 H55B 110.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6 C57 H57A 110.2 . . ?
O6 C57 H57B 110.2 . . ?
O6 C57 C58 107.4(3) . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C28 122.4(3) . . ?
C64 C59 C28 122.4(3) . . ?
C64 C59 C60 115.2(3) . . ?
O7 C60 C59 117.2(3) . . ?
O7 C60 C61 121.8(3) . . ?
C61 C60 C59 121.0(3) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(3) . . ?
C62 C61 H61 119.3 . . ?
O8 C62 C61 115.0(3) . . ?
O8 C62 C63 125.0(3) . . ?
C61 C62 C63 120.0(3) . . ?
C62 C63 H63 121.1 . . ?
C62 C63 C64 117.7(3) . . ?
C64 C63 H63 121.1 . . ?
C59 C64 C63 124.7(3) . . ?
C59 C64 H64 117.7 . . ?
C63 C64 H64 117.7 . . ?
O7 C65 H65A 110.1 . . ?
O7 C65 H65B 110.1 . . ?
O7 C65 C66 108.1(3) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 H67A 110.4 . . ?
O8 C67 H67B 110.4 . . ?
O8 C67 C68 106.5(3) . . ?
H67A C67 H67B 108.6 . . ?
C68 C67 H67A 110.4 . . ?
C68 C67 H67B 110.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C80 O9 C85 118.4(2) . . ?
C82 O10 C87 117.6(3) . . ?
C90 O11 C95 120.4(3) . . ?
C92 O12 C97 117.4(3) . . ?
C100 O13 C105 119.2(3) . . ?
C102 O14 C107 118.2(3) . . ?
C110 O15 C115 119.0(2) . . ?
C112 O16 C117 117.8(2) . . ?
C70 C69 C74 108.0(2) . . ?
C70 C69 C75 107.4(2) . . ?
C70 C69 C79 111.4(2) . . ?
C74 C69 C75 109.5(2) . . ?
C79 C69 C74 110.4(2) . . ?
C79 C69 C75 110.1(2) . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C69 C70 C71 113.2(2) . . ?
H70A C70 H70B 107.8 . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C72 C71 C70 107.8(2) . . ?
C76 C71 C70 107.9(2) . . ?
C76 C71 C72 109.5(2) . . ?
C89 C71 C70 110.3(2) . . ?
C89 C71 C72 111.7(2) . . ?
C89 C71 C76 109.6(2) . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C73 C72 C71 110.3(2) . . ?
C73 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C72 C73 C99 110.9(2) . . ?
C74 C73 C72 110.1(2) . . ?
C74 C73 C77 107.9(2) . . ?
C74 C73 C99 108.6(2) . . ?
C77 C73 C72 108.5(2) . . ?
C77 C73 C99 110.9(2) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C73 C74 C69 110.8(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C78 C75 C69 110.8(2) . . ?
C78 C75 H75A 109.5 . . ?
C78 C75 H75B 109.5 . . ?
C71 C76 H76A 109.4 . . ?
C71 C76 H76B 109.4 . . ?
C71 C76 C78 111.1(2) . . ?
H76A C76 H76B 108.0 . . ?
C78 C76 H76A 109.4 . . ?
C78 C76 H76B 109.4 . . ?
C73 C77 H77A 109.2 . . ?
C73 C77 H77B 109.2 . . ?
C73 C77 C78 112.3(2) . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C75 C78 C77 107.5(2) . . ?
C76 C78 C75 110.2(2) . . ?
C76 C78 C77 107.7(2) . . ?
C109 C78 C75 110.0(2) . . ?
C109 C78 C76 109.3(2) . . ?
C109 C78 C77 112.1(2) . . ?
C80 C79 C69 122.4(3) . . ?
C84 C79 C69 121.6(3) . . ?
C84 C79 C80 116.0(3) . . ?
O9 C80 C79 117.6(3) . . ?
O9 C80 C81 120.5(3) . . ?
C81 C80 C79 121.9(3) . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(3) . . ?
C82 C81 H81 120.2 . . ?
O10 C82 C81 113.4(3) . . ?
C83 C82 O10 126.4(3) . . ?
C83 C82 C81 120.2(3) . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C84 119.1(3) . . ?
C84 C83 H83 120.5 . . ?
C79 C84 C83 123.2(3) . . ?
C79 C84 H84 118.4 . . ?
C83 C84 H84 118.4 . . ?
O9 C85 H85A 110.3 . . ?
O9 C85 H85B 110.3 . . ?
O9 C85 C86 107.2(3) . . ?
H85A C85 H85B 108.5 . . ?
C86 C85 H85A 110.3 . . ?
C86 C85 H85B 110.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O10 C87 H87A 110.4 . . ?
O10 C87 H87B 110.4 . . ?
O10 C87 C88 106.6(3) . . ?
H87A C87 H87B 108.6 . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C71 122.4(3) . . ?
C94 C89 C71 122.0(3) . . ?
C94 C89 C90 115.6(3) . . ?
O11 C90 C89 116.5(3) . . ?
O11 C90 C91 122.1(3) . . ?
C91 C90 C89 121.4(3) . . ?
C90 C91 H91 119.6 . . ?
C90 C91 C92 120.8(3) . . ?
C92 C91 H91 119.6 . . ?
O12 C92 C91 115.8(3) . . ?
O12 C92 C93 124.5(3) . . ?
C93 C92 C91 119.7(3) . . ?
C92 C93 H93 120.8 . . ?
C92 C93 C94 118.5(3) . . ?
C94 C93 H93 120.8 . . ?
C89 C94 C93 124.0(3) . . ?
C89 C94 H94 118.0 . . ?
C93 C94 H94 118.0 . . ?
O11 C95 H95A 110.4 . . ?
O11 C95 H95B 110.4 . . ?
O11 C95 C96 106.5(3) . . ?
H95A C95 H95B 108.6 . . ?
C96 C95 H95A 110.4 . . ?
C96 C95 H95B 110.4 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O12 C97 H97A 110.3 . . ?
O12 C97 H97B 110.3 . . ?
O12 C97 C98 107.1(3) . . ?
H97A C97 H97B 108.6 . . ?
C98 C97 H97A 110.3 . . ?
C98 C97 H97B 110.3 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C73 122.3(3) . . ?
C104 C99 C73 122.3(3) . . ?
C104 C99 C100 115.4(3) . . ?
O13 C100 C99 117.3(3) . . ?
O13 C100 C101 120.8(3) . . ?
C101 C100 C99 121.9(3) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 C100 119.9(3) . . ?
C102 C101 H101 120.1 . . ?
O14 C102 C101 115.5(3) . . ?
O14 C102 C103 124.2(3) . . ?
C103 C102 C101 120.3(3) . . ?
C102 C103 H103 120.8 . . ?
C102 C103 C104 118.4(3) . . ?
C104 C103 H103 120.8 . . ?
C99 C104 C103 124.1(3) . . ?
C99 C104 H104 118.0 . . ?
C103 C104 H104 118.0 . . ?
O13 C105 H10A 110.4 . . ?
O13 C105 H10B 110.4 . . ?
O13 C105 C106 106.7(3) . . ?
H10A C105 H10B 108.6 . . ?
C106 C105 H10A 110.4 . . ?
C106 C105 H10B 110.4 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
O14 C107 H10F 110.2 . . ?
O14 C107 H10G 110.2 . . ?
O14 C107 C108 107.6(3) . . ?
H10F C107 H10G 108.5 . . ?
C108 C107 H10F 110.2 . . ?
C108 C107 H10G 110.2 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10I 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C110 C109 C78 121.6(3) . . ?
C114 C109 C78 122.9(3) . . ?
C114 C109 C110 115.4(3) . . ?
O15 C110 C109 117.2(3) . . ?
O15 C110 C111 121.0(3) . . ?
C111 C110 C109 121.8(3) . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.3(3) . . ?
C112 C111 H111 119.9 . . ?
O16 C112 C111 114.4(3) . . ?
O16 C112 C113 125.5(3) . . ?
C113 C112 C111 120.1(3) . . ?
C112 C113 H113 120.9 . . ?
C112 C113 C114 118.2(3) . . ?
C114 C113 H113 120.9 . . ?
C109 C114 C113 124.0(3) . . ?
C109 C114 H114 118.0 . . ?
C113 C114 H114 118.0 . . ?
O15 C115 H11A 110.3 . . ?
O15 C115 H11B 110.3 . . ?
O15 C115 C116 107.0(3) . . ?
H11A C115 H11B 108.6 . . ?
C116 C115 H11A 110.3 . . ?
C116 C115 H11B 110.3 . . ?
C115 C116 H11C 109.5 . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
H11C C116 H11D 109.5 . . ?
H11C C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
O16 C117 H11F 110.3 . . ?
O16 C117 H11G 110.3 . . ?
O16 C117 C118 107.1(3) . . ?
H11F C117 H11G 108.5 . . ?
C118 C117 H11F 110.3 . . ?
C118 C117 H11G 110.3 . . ?
C117 C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
H11H C118 H11I 109.5 . . ?
H11H C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
H1A N1 H1B 120.0 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.1(4) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N1 C3 C2 110.2(3) . . ?
N1 C3 H3 109.5 . . ?
N1 C3 C4 110.6(3) . . ?
C2 C3 H3 109.5 . . ?
C2 C3 C4 107.6(3) . . ?
C4 C3 H3 109.5 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 C9 119.2(4) . . ?
C9 C4 C3 119.5(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(4) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
H2C N2 H2D 120.0 . . ?
C12 N2 H2C 120.0 . . ?
C12 N2 H2D 120.0 . . ?
H10K C10 H10L 109.5 . . ?
H10K C10 H10M 109.5 . . ?
H10L C10 H10M 109.5 . . ?
C11 C10 H10K 109.5 . . ?
C11 C10 H10L 109.5 . . ?
C11 C10 H10M 109.5 . . ?
C10 C11 H11K 107.7 . . ?
C10 C11 H11L 107.7 . . ?
C10 C11 C12 118.3(7) . . ?
H11K C11 H11L 107.1 . . ?
C12 C11 H11K 107.7 . . ?
C12 C11 H11L 107.7 . . ?
N2 C12 C11 103.1(7) . . ?
N2 C12 H12 113.1 . . ?
N2 C12 C13 110.9(8) . . ?
C11 C12 H12 113.1 . . ?
C13 C12 C11 102.6(7) . . ?
C13 C12 H12 113.1 . . ?
C14 C13 C12 115.2(5) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 C12 124.8(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C12A 116.2(7) . . ?
C18A C13A C12A 123.8(7) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C12A H12A 102.1 . . ?
C13A C12A N2A 106.5(9) . . ?
C13A C12A C11A 124.6(10) . . ?
N2A C12A H12A 102.1 . . ?
N2A C12A C11A 115.9(10) . . ?
C11A C12A H12A 102.1 . . ?
C12A N2A H2AA 120.0 . . ?
C12A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C12A C11A H11M 107.9 . . ?
C12A C11A H11N 107.9 . . ?
H11M C11A H11N 107.2 . . ?
C10A C11A C12A 117.6(13) . . ?
C10A C11A H11M 107.9 . . ?
C10A C11A H11N 107.9 . . ?
C11A C10A H10N 109.5 . . ?
C11A C10A H10O 109.5 . . ?
C11A C10A H10P 109.5 . . ?
H10N C10A H10O 109.5 . . ?
H10N C10A H10P 109.5 . . ?
H10O C10A H10P 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
O1 C30 C31 C32 -179.1(3) . . . . ?
O2 C32 C33 C34 179.9(3) . . . . ?
O3 C40 C41 C42 178.1(3) . . . . ?
O4 C42 C43 C44 -179.0(3) . . . . ?
O5 C50 C51 C52 178.5(3) . . . . ?
O6 C52 C53 C54 179.2(3) . . . . ?
O7 C60 C61 C62 179.1(3) . . . . ?
O8 C62 C63 C64 178.9(3) . . . . ?
C19 C20 C21 C22 -58.8(3) . . . . ?
C19 C20 C21 C27 59.6(3) . . . . ?
C19 C20 C21 C39 -179.3(2) . . . . ?
C19 C26 C28 C25 58.1(3) . . . . ?
C19 C26 C28 C27 -59.1(3) . . . . ?
C19 C26 C28 C59 179.3(2) . . . . ?
C19 C29 C30 O1 0.8(5) . . . . ?
C19 C29 C30 C31 -178.4(3) . . . . ?
C19 C29 C34 C33 178.4(3) . . . . ?
C20 C19 C24 C23 -58.3(3) . . . . ?
C20 C19 C26 C28 57.7(3) . . . . ?
C20 C19 C29 C30 -177.3(3) . . . . ?
C20 C19 C29 C34 5.4(4) . . . . ?
C20 C21 C22 C23 58.1(3) . . . . ?
C20 C21 C27 C28 -58.3(3) . . . . ?
C20 C21 C39 C40 178.5(3) . . . . ?
C20 C21 C39 C44 0.3(4) . . . . ?
C21 C22 C23 C24 -59.4(3) . . . . ?
C21 C22 C23 C25 57.6(3) . . . . ?
C21 C22 C23 C49 177.7(2) . . . . ?
C21 C27 C28 C25 -57.8(3) . . . . ?
C21 C27 C28 C26 59.4(3) . . . . ?
C21 C27 C28 C59 -178.6(2) . . . . ?
C21 C39 C40 O3 4.2(4) . . . . ?
C21 C39 C40 C41 -177.2(3) . . . . ?
C21 C39 C44 C43 177.4(3) . . . . ?
C22 C21 C27 C28 59.0(3) . . . . ?
C22 C21 C39 C40 58.8(4) . . . . ?
C22 C21 C39 C44 -119.4(3) . . . . ?
C22 C23 C24 C19 59.9(3) . . . . ?
C22 C23 C25 C28 -59.2(3) . . . . ?
C22 C23 C49 C50 61.8(3) . . . . ?
C22 C23 C49 C54 -116.8(3) . . . . ?
C23 C25 C28 C26 -59.6(3) . . . . ?
C23 C25 C28 C27 59.3(3) . . . . ?
C23 C25 C28 C59 179.4(2) . . . . ?
C23 C49 C50 O5 2.0(4) . . . . ?
C23 C49 C50 C51 -179.3(3) . . . . ?
C23 C49 C54 C53 179.7(3) . . . . ?
C24 C19 C20 C21 58.9(3) . . . . ?
C24 C19 C26 C28 -59.2(3) . . . . ?
C24 C19 C29 C30 -57.4(4) . . . . ?
C24 C19 C29 C34 125.3(3) . . . . ?
C24 C23 C25 C28 59.0(3) . . . . ?
C24 C23 C49 C50 -59.8(4) . . . . ?
C24 C23 C49 C54 121.6(3) . . . . ?
C25 C23 C24 C19 -57.0(3) . . . . ?
C25 C23 C49 C50 -179.8(3) . . . . ?
C25 C23 C49 C54 1.7(4) . . . . ?
C25 C28 C59 C60 178.4(3) . . . . ?
C25 C28 C59 C64 -3.5(4) . . . . ?
C26 C19 C20 C21 -59.8(3) . . . . ?
C26 C19 C24 C23 58.6(3) . . . . ?
C26 C19 C29 C30 64.4(4) . . . . ?
C26 C19 C29 C34 -112.9(3) . . . . ?
C26 C28 C59 C60 59.2(4) . . . . ?
C26 C28 C59 C64 -122.8(3) . . . . ?
C27 C21 C22 C23 -58.7(3) . . . . ?
C27 C21 C39 C40 -62.2(4) . . . . ?
C27 C21 C39 C44 119.6(3) . . . . ?
C27 C28 C59 C60 -62.7(3) . . . . ?
C27 C28 C59 C64 115.3(3) . . . . ?
C28 C59 C60 O7 -1.7(4) . . . . ?
C28 C59 C60 C61 178.2(3) . . . . ?
C28 C59 C64 C63 -177.9(3) . . . . ?
C29 C19 C20 C21 -178.9(2) . . . . ?
C29 C19 C24 C23 179.6(2) . . . . ?
C29 C19 C26 C28 178.4(2) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 O1 C35 C36 -168.3(3) . . . . ?
C30 C29 C34 C33 0.9(5) . . . . ?
C30 C31 C32 O2 -179.9(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 O2 C37 C38 -178.8(3) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C34 C29 C30 O1 178.3(3) . . . . ?
C34 C29 C30 C31 -0.9(5) . . . . ?
C35 O1 C30 C29 166.4(3) . . . . ?
C35 O1 C30 C31 -14.4(5) . . . . ?
C37 O2 C32 C31 -177.8(3) . . . . ?
C37 O2 C32 C33 1.3(5) . . . . ?
C39 C21 C22 C23 -180.0(2) . . . . ?
C39 C21 C27 C28 179.7(2) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 O3 C45 C46 72.0(5) . . . . ?
C40 O3 C45 C46A 166.8(5) . . . . ?
C40 C39 C44 C43 -0.9(4) . . . . ?
C40 C41 C42 O4 179.3(3) . . . . ?
C40 C41 C42 C43 -0.7(5) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C42 O4 C47 C48 -175.7(4) . . . . ?
C42 C43 C44 C39 -0.2(5) . . . . ?
C44 C39 C40 O3 -177.5(3) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C45 O3 C40 C39 -163.4(3) . . . . ?
C45 O3 C40 C41 18.0(5) . . . . ?
C47 O4 C42 C41 170.7(4) . . . . ?
C47 O4 C42 C43 -9.4(6) . . . . ?
C49 C23 C24 C19 -178.5(2) . . . . ?
C49 C23 C25 C28 -178.7(2) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C50 O5 C55 C56 -169.2(3) . . . . ?
C50 C49 C54 C53 1.1(4) . . . . ?
C50 C51 C52 O6 -178.9(3) . . . . ?
C50 C51 C52 C53 0.5(5) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 O6 C57 C58 178.3(3) . . . . ?
C52 C53 C54 C49 -0.7(5) . . . . ?
C54 C49 C50 O5 -179.3(3) . . . . ?
C54 C49 C50 C51 -0.7(4) . . . . ?
C55 O5 C50 C49 176.4(3) . . . . ?
C55 O5 C50 C51 -2.3(4) . . . . ?
C57 O6 C52 C51 -168.7(3) . . . . ?
C57 O6 C52 C53 12.0(5) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
C60 O7 C65 C66 -176.1(3) . . . . ?
C60 C59 C64 C63 0.3(4) . . . . ?
C60 C61 C62 O8 -178.6(3) . . . . ?
C60 C61 C62 C63 1.3(5) . . . . ?
C61 C62 C63 C64 -1.0(5) . . . . ?
C62 O8 C67 C68 -177.2(3) . . . . ?
C62 C63 C64 C59 0.2(5) . . . . ?
C64 C59 C60 O7 -179.9(3) . . . . ?
C64 C59 C60 C61 0.0(4) . . . . ?
C65 O7 C60 C59 176.3(3) . . . . ?
C65 O7 C60 C61 -3.6(4) . . . . ?
C67 O8 C62 C61 177.2(3) . . . . ?
C67 O8 C62 C63 -2.7(5) . . . . ?
O9 C80 C81 C82 -177.1(3) . . . . ?
O10 C82 C83 C84 -178.2(3) . . . . ?
O11 C90 C91 C92 -178.1(3) . . . . ?
O12 C92 C93 C94 -178.6(3) . . . . ?
O13 C100 C101 C102 178.2(4) . . . . ?
O14 C102 C103 C104 179.6(3) . . . . ?
O15 C110 C111 C112 -177.0(3) . . . . ?
O16 C112 C113 C114 179.1(3) . . . . ?
C69 C70 C71 C72 -58.9(3) . . . . ?
C69 C70 C71 C76 59.3(3) . . . . ?
C69 C70 C71 C89 179.0(2) . . . . ?
C69 C75 C78 C76 -58.6(3) . . . . ?
C69 C75 C78 C77 58.4(3) . . . . ?
C69 C75 C78 C109 -179.2(2) . . . . ?
C69 C79 C80 O9 -0.8(4) . . . . ?
C69 C79 C80 C81 -179.4(3) . . . . ?
C69 C79 C84 C83 178.2(3) . . . . ?
C70 C69 C74 C73 -57.7(3) . . . . ?
C70 C69 C75 C78 57.9(3) . . . . ?
C70 C69 C79 C80 -178.4(3) . . . . ?
C70 C69 C79 C84 2.6(4) . . . . ?
C70 C71 C72 C73 57.7(3) . . . . ?
C70 C71 C76 C78 -57.0(3) . . . . ?
C70 C71 C89 C90 179.2(3) . . . . ?
C70 C71 C89 C94 -3.5(4) . . . . ?
C71 C72 C73 C74 -59.5(3) . . . . ?
C71 C72 C73 C77 58.3(3) . . . . ?
C71 C72 C73 C99 -179.8(2) . . . . ?
C71 C76 C78 C75 58.4(3) . . . . ?
C71 C76 C78 C77 -58.6(3) . . . . ?
C71 C76 C78 C109 179.4(2) . . . . ?
C71 C89 C90 O11 -4.0(4) . . . . ?
C71 C89 C90 C91 177.1(3) . . . . ?
C71 C89 C94 C93 -177.4(3) . . . . ?
C72 C71 C76 C78 60.1(3) . . . . ?
C72 C71 C89 C90 59.3(3) . . . . ?
C72 C71 C89 C94 -123.4(3) . . . . ?
C72 C73 C74 C69 59.5(3) . . . . ?
C72 C73 C77 C78 -59.0(3) . . . . ?
C72 C73 C99 C100 56.2(4) . . . . ?
C72 C73 C99 C104 -125.6(3) . . . . ?
C73 C77 C78 C75 -60.0(3) . . . . ?
C73 C77 C78 C76 58.7(3) . . . . ?
C73 C77 C78 C109 178.9(2) . . . . ?
C73 C99 C100 O13 -0.1(5) . . . . ?
C73 C99 C100 C101 177.9(3) . . . . ?
C73 C99 C104 C103 -178.3(3) . . . . ?
C74 C69 C70 C71 58.6(3) . . . . ?
C74 C69 C75 C78 -59.1(3) . . . . ?
C74 C69 C79 C80 -58.4(4) . . . . ?
C74 C69 C79 C84 122.6(3) . . . . ?
C74 C73 C77 C78 60.2(3) . . . . ?
C74 C73 C99 C100 -64.8(4) . . . . ?
C74 C73 C99 C104 113.3(3) . . . . ?
C75 C69 C70 C71 -59.4(3) . . . . ?
C75 C69 C74 C73 59.0(3) . . . . ?
C75 C69 C79 C80 62.6(3) . . . . ?
C75 C69 C79 C84 -116.4(3) . . . . ?
C75 C78 C109 C110 65.1(3) . . . . ?
C75 C78 C109 C114 -117.1(3) . . . . ?
C76 C71 C72 C73 -59.5(3) . . . . ?
C76 C71 C89 C90 -62.2(3) . . . . ?
C76 C71 C89 C94 115.1(3) . . . . ?
C76 C78 C109 C110 -56.0(4) . . . . ?
C76 C78 C109 C114 121.8(3) . . . . ?
C77 C73 C74 C69 -58.7(3) . . . . ?
C77 C73 C99 C100 176.7(3) . . . . ?
C77 C73 C99 C104 -5.1(4) . . . . ?
C77 C78 C109 C110 -175.3(3) . . . . ?
C77 C78 C109 C114 2.5(4) . . . . ?
C78 C109 C110 O15 -5.7(4) . . . . ?
C78 C109 C110 C111 174.8(3) . . . . ?
C78 C109 C114 C113 -176.5(3) . . . . ?
C79 C69 C70 C71 180.0(2) . . . . ?
C79 C69 C74 C73 -179.7(2) . . . . ?
C79 C69 C75 C78 179.4(2) . . . . ?
C79 C80 C81 C82 1.4(5) . . . . ?
C80 O9 C85 C86 177.0(3) . . . . ?
C80 C79 C84 C83 -0.9(4) . . . . ?
C80 C81 C82 O10 177.3(3) . . . . ?
C80 C81 C82 C83 -1.4(5) . . . . ?
C81 C82 C83 C84 0.2(5) . . . . ?
C82 O10 C87 C88 177.4(3) . . . . ?
C82 C83 C84 C79 1.0(5) . . . . ?
C84 C79 C80 O9 178.3(3) . . . . ?
C84 C79 C80 C81 -0.3(4) . . . . ?
C85 O9 C80 C79 -173.4(3) . . . . ?
C85 O9 C80 C81 5.2(5) . . . . ?
C87 O10 C82 C81 -179.2(3) . . . . ?
C87 O10 C82 C83 -0.6(5) . . . . ?
C89 C71 C72 C73 179.0(2) . . . . ?
C89 C71 C76 C78 -177.1(2) . . . . ?
C89 C90 C91 C92 0.7(5) . . . . ?
C90 O11 C95 C96 169.2(3) . . . . ?
C90 C89 C94 C93 0.1(4) . . . . ?
C90 C91 C92 O12 178.4(3) . . . . ?
C90 C91 C92 C93 -0.8(5) . . . . ?
C91 C92 C93 C94 0.6(5) . . . . ?
C92 O12 C97 C98 -178.3(3) . . . . ?
C92 C93 C94 C89 -0.2(5) . . . . ?
C94 C89 C90 O11 178.6(3) . . . . ?
C94 C89 C90 C91 -0.3(4) . . . . ?
C95 O11 C90 C89 -177.7(3) . . . . ?
C95 O11 C90 C91 1.2(5) . . . . ?
C97 O12 C92 C91 171.4(3) . . . . ?
C97 O12 C92 C93 -9.4(5) . . . . ?
C99 C73 C74 C69 -179.0(2) . . . . ?
C99 C73 C77 C78 179.1(2) . . . . ?
C99 C100 C101 C102 0.3(6) . . . . ?
C100 O13 C105 C106 165.8(3) . . . . ?
C100 C99 C104 C103 0.0(5) . . . . ?
C100 C101 C102 O14 -179.9(4) . . . . ?
C100 C101 C102 C103 0.1(6) . . . . ?
C101 C102 C103 C104 -0.4(6) . . . . ?
C102 O14 C107 C108 -176.7(4) . . . . ?
C102 C103 C104 C99 0.4(5) . . . . ?
C104 C99 C100 O13 -178.3(3) . . . . ?
C104 C99 C100 C101 -0.4(5) . . . . ?
C105 O13 C100 C99 -165.5(3) . . . . ?
C105 O13 C100 C101 16.5(5) . . . . ?
C107 O14 C102 C101 177.1(4) . . . . ?
C107 O14 C102 C103 -2.9(6) . . . . ?
C109 C110 C111 C112 2.5(5) . . . . ?
C110 O15 C115 C116 -173.8(3) . . . . ?
C110 C109 C114 C113 1.5(4) . . . . ?
C110 C111 C112 O16 179.3(3) . . . . ?
C110 C111 C112 C113 0.1(5) . . . . ?
C111 C112 C113 C114 -1.8(5) . . . . ?
C112 O16 C117 C118 175.2(3) . . . . ?
C112 C113 C114 C109 0.9(5) . . . . ?
C114 C109 C110 O15 176.4(3) . . . . ?
C114 C109 C110 C111 -3.2(4) . . . . ?
C115 O15 C110 C109 165.1(3) . . . . ?
C115 O15 C110 C111 -15.3(4) . . . . ?
C117 O16 C112 C111 -172.4(3) . . . . ?
C117 O16 C112 C113 6.8(5) . . . . ?
N1 C3 C4 C5 20.3(5) . . . . ?
N1 C3 C4 C9 -161.5(3) . . . . ?
C1 C2 C3 N1 66.8(4) . . . . ?
C1 C2 C3 C4 -172.5(3) . . . . ?
C2 C3 C4 C5 -100.1(4) . . . . ?
C2 C3 C4 C9 78.0(4) . . . . ?
C3 C4 C5 C6 176.1(4) . . . . ?
C3 C4 C9 C8 -174.0(4) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C4 C9 C8 4.2(6) . . . . ?
C5 C6 C7 C8 1.3(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C4 -3.6(7) . . . . ?
C9 C4 C5 C6 -2.1(6) . . . . ?
N2 C12 C13 C14 -141.9(6) . . . . ?
N2 C12 C13 C18 36.4(8) . . . . ?
C10 C11 C12 N2 174.9(9) . . . . ?
C10 C11 C12 C13 -69.8(10) . . . . ?
C11 C12 C13 C14 108.6(5) . . . . ?
C11 C12 C13 C18 -73.1(7) . . . . ?
C12 C13 C14 C15 178.4(6) . . . . ?
C12 C13 C18 C17 -178.2(7) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C13A C12A C11A C10A -27(2) . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C14A C13A C12A N2A -149.7(8) . . . . ?
C14A C13A C12A C11A 71.1(14) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C18A C13A C12A N2A 31.3(12) . . . . ?
C18A C13A C12A C11A -108.0(12) . . . . ?
C12A C13A C14A C15A -179.1(9) . . . . ?
C12A C13A C18A C17A 179.0(10) . . . . ?
N2A C12A C11A C10A -163.3(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.239
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_2104301_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2126624'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_vrf_PLAT260_2104301_0m_a_a      
;
PROBLEM: Large Average Ueq of Residue Including 
Cl1_2  0.377 Check 
PROBLEM: Large Average Ueq of Residue Including 
Cl1_3  0.377 Check 
RESPONSE: This is due to the low quality of crystals 
and disorder of molecule
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H73 Cl O9'
_chemical_formula_weight         949.61

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

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   23.363(17)
_cell_length_b                   23.363(17)
_cell_length_c                   18.709(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8844(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.34

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             3060
_exptl_transmission_factor_min   0.95
_exptl_transmission_factor_max   0.98
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98785
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         27.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6889
_reflns_number_gt                2906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.0833P)²+6.6382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6889
_refine_ls_number_parameters     420
_refine_ls_number_restraints     1173
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2748
_refine_ls_wR_factor_gt          0.2053
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1_1 C 0.84132(17) 0.46672(16) 0.37424(15) 0.0708(8) Uani 1 1 d . U . . .
C2_1 C 0.77380(17) 0.43680(17) 0.37158(16) 0.0758(8) Uani 1 1 d . U . . .
H2_1 H 0.7527 0.4135 0.3304 0.091 Uiso 1 1 calc R U . . .
C3_1 C 0.73470(18) 0.43885(18) 0.42610(17) 0.0832(9) Uani 1 1 d . U . . .
H3_1 H 0.6890 0.4182 0.4212 0.100 Uiso 1 1 calc R U . . .
C4_1 C 0.76543(19) 0.47232(18) 0.48785(17) 0.0813(9) Uani 1 1 d . U . . .
C5_1 C 0.83310(18) 0.50444(18) 0.49294(16) 0.0800(9) Uani 1 1 d . U . . .
H5_1 H 0.8537 0.5279 0.5342 0.096 Uiso 1 1 calc R U . . .
C6_1 C 0.87051(17) 0.50232(17) 0.43785(15) 0.0746(8) Uani 1 1 d . U . . .
C7_1 C 0.88319(16) 0.46390(16) 0.31280(14) 0.0693(8) Uani 1 1 d . U . . .
C8_1 C 0.92658(16) 0.53443(16) 0.28389(15) 0.0739(8) Uani 1 1 d . U . . .
H8A_1 H 0.8986 0.5513 0.2672 0.089 Uiso 1 1 calc R U . . .
H8B_1 H 0.9542 0.5629 0.3221 0.089 Uiso 1 1 calc R U . . .
C9_1 C 0.97045(17) 0.53567(16) 0.22241(15) 0.0728(8) Uani 1 1 d . U . . .
C10_1 C 1.01428(18) 0.60684(17) 0.19658(16) 0.0765(8) Uani 1 1 d . U . . .
C11_1 C 1.08219(19) 0.63767(18) 0.19882(17) 0.0846(9) Uani 1 1 d . U . . .
H11_1 H 1.1013 0.6134 0.2150 0.102 Uiso 1 1 calc R U . . .
C12_1 C 1.1238(2) 0.7028(2) 0.1784(2) 0.0982(11) Uani 1 1 d . U . . .
H12_1 H 1.1695 0.7215 0.1804 0.118 Uiso 1 1 calc R U . . .
C13_1 C 1.0961(2) 0.7383(2) 0.1554(2) 0.1029(12) Uani 1 1 d . U . . .
C14_1 C 1.0288(2) 0.7098(2) 0.1509(2) 0.0985(11) Uani 1 1 d . U . . .
H14_1 H 1.0103 0.7346 0.1345 0.118 Uiso 1 1 calc R U . . .
C15_1 C 0.9882(2) 0.64495(19) 0.17056(18) 0.0838(9) Uani 1 1 d . U . . .
C16_1 C 0.6638(2) 0.4380(2) 0.5488(2) 0.1071(12) Uani 1 1 d . U . . .
H16A_1 H 0.6499 0.3924 0.5373 0.129 Uiso 1 1 calc R U . . .
H16B_1 H 0.6445 0.4543 0.5140 0.129 Uiso 1 1 calc R U . . .
C17_1 C 0.6418(3) 0.4427(3) 0.6228(3) 0.145(2) Uani 1 1 d . U . . .
H17A_1 H 0.5945 0.4168 0.6256 0.218 Uiso 1 1 calc R U . . .
H17B_1 H 0.6610 0.4264 0.6567 0.218 Uiso 1 1 calc R U . . .
H17C_1 H 0.6557 0.4880 0.6334 0.218 Uiso 1 1 calc R U . . .
C18_1 C 0.97075(19) 0.5784(2) 0.49811(18) 0.0929(11) Uani 1 1 d . U . . .
H18A_1 H 0.9596 0.5553 0.5435 0.111 Uiso 1 1 calc R U . . .
H18B_1 H 0.9581 0.6122 0.4998 0.111 Uiso 1 1 calc R U . . .
C19_1 C 1.0426(2) 0.6089(2) 0.4842(2) 0.1072(13) Uani 1 1 d . U . . .
H19A_1 H 1.0668 0.6397 0.5216 0.161 Uiso 1 1 calc R U . . .
H19B_1 H 1.0544 0.5750 0.4827 0.161 Uiso 1 1 calc R U . . .
H19C_1 H 1.0530 0.6316 0.4391 0.161 Uiso 1 1 calc R U . . .
C20_1 C 0.8407(2) 0.42034(12) 0.2500 0.0727(11) Uani 1 2 d S TU P . .
H20A_1 H 0.8125 0.4369 0.2330 0.087 Uiso 0.5 1 calc R U P . .
H20B_1 H 0.8124 0.3755 0.2670 0.087 Uiso 0.5 1 calc R U P . .
C21_1 C 0.92608(17) 0.49057(16) 0.16155(15) 0.0733(8) Uani 1 1 d . U . . .
H21A_1 H 0.8979 0.5071 0.1443 0.088 Uiso 1 1 calc R U . . .
H21B_1 H 0.9536 0.4917 0.1222 0.088 Uiso 1 1 calc R U . . .
C22_1 C 1.0119(2) 0.50595(12) 0.2500 0.0757(11) Uani 1 2 d S TU P . .
H22A_1 H 1.0402 0.5335 0.2883 0.091 Uiso 0.5 1 calc R U P . .
H22B_1 H 1.0402 0.5066 0.2117 0.091 Uiso 0.5 1 calc R U P . .
C24_1 C 1.2008(3) 0.8375(3) 0.1377(3) 0.1498(18) Uani 1 1 d . U . . .
H24A_1 H 1.2170 0.8190 0.1021 0.180 Uiso 1 1 calc R U . . .
H24B_1 H 1.2152 0.8313 0.1843 0.180 Uiso 1 1 calc R U . . .
C25_1 C 1.2289(4) 0.9081(3) 0.1243(5) 0.227(3) Uani 1 1 d . U . . .
H25A_1 H 1.2763 0.9295 0.1261 0.340 Uiso 1 1 calc R U . . .
H25B_1 H 1.2155 0.9144 0.0779 0.340 Uiso 1 1 calc R U . . .
H25C_1 H 1.2136 0.9267 0.1600 0.340 Uiso 1 1 calc R U . . .
C26_1 C 0.8918(2) 0.6517(2) 0.1420(3) 0.1288(15) Uani 1 1 d . U . . .
H26A_1 H 0.9089 0.6714 0.0956 0.155 Uiso 1 1 calc R U . . .
H26B_1 H 0.9011 0.6868 0.1758 0.155 Uiso 1 1 calc R U . . .
C27_1 C 0.8201(3) 0.6055(3) 0.1377(4) 0.193(3) Uani 1 1 d . U . . .
H27A_1 H 0.7982 0.6289 0.1224 0.289 Uiso 1 1 calc R U . . .
H27B_1 H 0.8115 0.5710 0.1041 0.289 Uiso 1 1 calc R U . . .
H27C_1 H 0.8038 0.5864 0.1839 0.289 Uiso 1 1 calc R U . . .
O1_1 O 0.73329(13) 0.47676(14) 0.54723(13) 0.1007(8) Uani 1 1 d . U . . .
O2_1 O 0.93768(12) 0.53392(13) 0.44195(11) 0.0877(7) Uani 1 1 d . U . . .
O3_1 O 0.92150(14) 0.61542(13) 0.16458(14) 0.0962(8) Uani 1 1 d . U . . .
O4_1 O 1.13109(18) 0.80366(16) 0.1356(2) 0.1386(11) Uani 1 1 d . U . . .
C1_2 C 0.8474(13) 0.7704(11) 0.0811(15) 0.367(6) Uani 0.309(3) 1 d DG U P A -1
C2_2 C 0.9118(15) 0.8053(12) 0.0555(11) 0.369(6) Uani 0.309(3) 1 d DG U P A -1
H2_2 H 0.9206 0.8018 0.0077 0.443 Uiso 0.309(3) 1 calc R U P A -1
C3_2 C 0.9632(12) 0.8457(11) 0.1013(12) 0.371(6) Uani 0.309(3) 1 d DG U P A -1
H3_2 H 1.0063 0.8691 0.0841 0.445 Uiso 0.309(3) 1 calc R U P A -1
C4_2 C 0.9502(11) 0.8510(9) 0.1727(11) 0.371(6) Uani 0.309(3) 1 d DG U P A -1
C5_2 C 0.8857(12) 0.8161(12) 0.1983(11) 0.368(6) Uani 0.309(3) 1 d DG U P A -1
H5_2 H 0.8770 0.8196 0.2461 0.442 Uiso 0.309(3) 1 calc R U P A -1
C6_2 C 0.8344(11) 0.7757(12) 0.1525(16) 0.367(6) Uani 0.309(3) 1 d DG U P A -1
H6_2 H 0.7913 0.7523 0.1696 0.441 Uiso 0.309(3) 1 calc R U P A -1
C7_2 C 1.0051(14) 0.8941(12) 0.2217(15) 0.378(7) Uani 0.309(3) 1 d D U P A -1
H7_2 H 1.0271 0.9308 0.1878 0.454 Uiso 0.309(3) 1 calc R U P A -1
C8_2 C 1.0659(17) 0.888(2) 0.236(2) 0.377(9) Uani 0.309(3) 1 d D U P A -1
H8A_2 H 1.0698 0.8612 0.1988 0.565 Uiso 0.309(3) 1 calc R U P A -1
H8B_2 H 1.1046 0.9306 0.2359 0.565 Uiso 0.309(3) 1 calc R U P A -1
H8C_2 H 1.0614 0.8667 0.2812 0.565 Uiso 0.309(3) 1 calc R U P A -1
O1_2 O 1.0038(16) 0.9340(15) 0.2793(15) 0.421(9) Uani 0.309(3) 1 d D U P A -1
H1_2 H 1.0368 0.9460 0.3042 0.632 Uiso 0.309(3) 1 d R U P A -1
Cl1_2 Cl 0.7985(10) 0.7270(7) 0.0271(7) 0.381(6) Uani 0.309(3) 1 d D U P A -1
C1_3 C 0.7951(17) 0.7512(19) 0.102(2) 0.371(6) Uani 0.191(3) 1 d DG U P A -2
C2_3 C 0.8476(19) 0.786(2) 0.1490(16) 0.369(6) Uani 0.191(3) 1 d DG U P A -2
H2_3 H 0.8409 0.7794 0.1980 0.443 Uiso 0.191(3) 1 calc R U P A -2
C3_3 C 0.9102(17) 0.8291(18) 0.1225(17) 0.371(6) Uani 0.191(3) 1 d DG U P A -2
H3_3 H 0.9454 0.8521 0.1538 0.445 Uiso 0.191(3) 1 calc R U P A -2
C4_3 C 0.9203(17) 0.8383(17) 0.0492(18) 0.371(6) Uani 0.191(3) 1 d DG U P A -2
C5_3 C 0.868(2) 0.8040(18) 0.0024(15) 0.371(6) Uani 0.191(3) 1 d DG U P A -2
H5_3 H 0.8745 0.8101 -0.0467 0.445 Uiso 0.191(3) 1 calc R U P A -2
C6_3 C 0.8052(18) 0.7604(17) 0.0288(19) 0.371(6) Uani 0.191(3) 1 d DG U P A -2
H6_3 H 0.7700 0.7374 -0.0025 0.445 Uiso 0.191(3) 1 calc R U P A -2
C7_3 C 0.9847(19) 0.8918(16) 0.022(2) 0.374(7) Uani 0.191(3) 1 d D U P A -2
H7_3 H 0.9671 0.9057 -0.0182 0.448 Uiso 0.191(3) 1 calc R U P A -2
C8_3 C 1.034(2) 0.881(2) -0.022(3) 0.381(9) Uani 0.191(3) 1 d D U P A -2
H8A_3 H 1.0110 0.8385 -0.0448 0.571 Uiso 0.191(3) 1 calc R U P A -2
H8B_3 H 1.0543 0.9149 -0.0573 0.571 Uiso 0.191(3) 1 calc R U P A -2
H8C_3 H 1.0671 0.8823 0.0095 0.571 Uiso 0.191(3) 1 calc R U P A -2
O1_3 O 1.025(2) 0.9562(17) 0.053(2) 0.398(9) Uani 0.191(3) 1 d D U P A -2
H1_3 H 1.0087 0.9775 0.0361 0.597 Uiso 0.191(3) 1 d R U P A -2
Cl1_3 Cl 0.7394(14) 0.6909(12) 0.1353(12) 0.393(7) Uani 0.191(3) 1 d D U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.370(5) . ?
C1_1 C6_1 1.416(4) . ?
C1_1 C7_1 1.532(4) . ?
C2_1 C3_1 1.386(4) . ?
C3_1 C4_1 1.378(5) . ?
C4_1 C5_1 1.373(5) . ?
C4_1 O1_1 1.374(4) . ?
C5_1 C6_1 1.368(4) . ?
C6_1 O2_1 1.362(4) . ?
C7_1 C21_1 1.529(5) 6 ?
C7_1 C8_1 1.538(5) . ?
C7_1 C20_1 1.546(4) . ?
C8_1 C9_1 1.531(4) . ?
C9_1 C10_1 1.531(5) . ?
C9_1 C22_1 1.536(4) . ?
C9_1 C21_1 1.546(4) . ?
C10_1 C11_1 1.376(5) . ?
C10_1 C15_1 1.394(5) . ?
C11_1 C12_1 1.388(5) . ?
C12_1 C13_1 1.353(6) . ?
C13_1 C14_1 1.370(6) . ?
C13_1 O4_1 1.375(5) . ?
C14_1 C15_1 1.376(5) . ?
C15_1 O3_1 1.357(4) . ?
C16_1 O1_1 1.409(5) . ?
C16_1 C17_1 1.501(5) . ?
C18_1 O2_1 1.407(4) . ?
C18_1 C19_1 1.482(5) . ?
C20_1 C7_1 1.546(4) 6 ?
C21_1 C7_1 1.529(5) 6 ?
C22_1 C9_1 1.536(4) 6 ?
C24_1 O4_1 1.411(6) . ?
C24_1 C25_1 1.460(8) . ?
C26_1 O3_1 1.401(5) . ?
C26_1 C27_1 1.474(7) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 Cl1_2 1.481(19) . ?
C2_2 C3_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C4_2 C7_2 1.486(10) . ?
C5_2 C6_2 1.3900 . ?
C7_2 O1_2 1.435(10) . ?
C7_2 C8_2 1.526(10) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 Cl1_3 1.49(2) . ?
C2_3 C3_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C7_3 1.487(13) . ?
C5_3 C6_3 1.3900 . ?
C7_3 O1_3 1.441(14) . ?
C7_3 C8_3 1.528(14) . ?

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
C2_1 C1_1 C6_1 115.1(3) . . ?
C2_1 C1_1 C7_1 123.2(3) . . ?
C6_1 C1_1 C7_1 121.7(3) . . ?
C1_1 C2_1 C3_1 124.5(3) . . ?
C4_1 C3_1 C2_1 118.1(3) . . ?
C5_1 C4_1 O1_1 115.2(3) . . ?
C5_1 C4_1 C3_1 119.9(3) . . ?
O1_1 C4_1 C3_1 124.8(3) . . ?
C6_1 C5_1 C4_1 120.7(3) . . ?
O2_1 C6_1 C5_1 121.4(3) . . ?
O2_1 C6_1 C1_1 116.8(3) . . ?
C5_1 C6_1 C1_1 121.7(3) . . ?
C21_1 C7_1 C1_1 110.7(2) 6 . ?
C21_1 C7_1 C8_1 110.6(3) 6 . ?
C1_1 C7_1 C8_1 108.1(3) . . ?
C21_1 C7_1 C20_1 107.3(2) 6 . ?
C1_1 C7_1 C20_1 112.6(3) . . ?
C8_1 C7_1 C20_1 107.5(2) . . ?
C9_1 C8_1 C7_1 111.2(3) . . ?
C10_1 C9_1 C8_1 109.6(3) . . ?
C10_1 C9_1 C22_1 111.5(3) . . ?
C8_1 C9_1 C22_1 107.8(2) . . ?
C10_1 C9_1 C21_1 111.4(3) . . ?
C8_1 C9_1 C21_1 109.0(3) . . ?
C22_1 C9_1 C21_1 107.4(2) . . ?
C11_1 C10_1 C15_1 115.7(4) . . ?
C11_1 C10_1 C9_1 121.9(3) . . ?
C15_1 C10_1 C9_1 122.4(3) . . ?
C10_1 C11_1 C12_1 123.9(4) . . ?
C13_1 C12_1 C11_1 118.2(4) . . ?
C12_1 C13_1 C14_1 120.5(4) . . ?
C12_1 C13_1 O4_1 124.4(4) . . ?
C14_1 C13_1 O4_1 115.1(5) . . ?
C13_1 C14_1 C15_1 120.6(4) . . ?
O3_1 C15_1 C14_1 121.4(4) . . ?
O3_1 C15_1 C10_1 117.5(3) . . ?
C14_1 C15_1 C10_1 121.1(4) . . ?
O1_1 C16_1 C17_1 107.4(4) . . ?
O2_1 C18_1 C19_1 107.1(3) . . ?
C7_1 C20_1 C7_1 112.4(4) . 6 ?
C7_1 C21_1 C9_1 111.2(2) 6 . ?
C9_1 C22_1 C9_1 113.8(4) . 6 ?
O4_1 C24_1 C25_1 111.7(6) . . ?
O3_1 C26_1 C27_1 107.4(4) . . ?
C4_1 O1_1 C16_1 117.7(3) . . ?
C6_1 O2_1 C18_1 120.0(3) . . ?
C15_1 O3_1 C26_1 120.4(3) . . ?
C13_1 O4_1 C24_1 119.6(4) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 Cl1_2 114(2) . . ?
C6_2 C1_2 Cl1_2 126(2) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 C7_2 120.0(4) . . ?
C5_2 C4_2 C7_2 120.0(4) . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
O1_2 C7_2 C4_2 127.7(17) . . ?
O1_2 C7_2 C8_2 105.0(9) . . ?
C4_2 C7_2 C8_2 124.7(15) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 Cl1_3 113(2) . . ?
C6_3 C1_3 Cl1_3 124(2) . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 C7_3 119.6(12) . . ?
C5_3 C4_3 C7_3 119.8(12) . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
O1_3 C7_3 C4_3 126(2) . . ?
O1_3 C7_3 C8_3 104.1(11) . . ?
C4_3 C7_3 C8_3 125(2) . . ?

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
C6_1 C1_1 C2_1 C3_1 -1.0(5) . . . . ?
C7_1 C1_1 C2_1 C3_1 -179.6(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.1(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 2.4(5) . . . . ?
C2_1 C3_1 C4_1 O1_1 -177.7(3) . . . . ?
O1_1 C4_1 C5_1 C6_1 178.5(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.6(6) . . . . ?
C4_1 C5_1 C6_1 O2_1 180.0(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.7(6) . . . . ?
C2_1 C1_1 C6_1 O2_1 -178.7(3) . . . . ?
C7_1 C1_1 C6_1 O2_1 -0.1(5) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.9(5) . . . . ?
C7_1 C1_1 C6_1 C5_1 -179.5(3) . . . . ?
C2_1 C1_1 C7_1 C21_1 -123.6(3) . . . 6 ?
C6_1 C1_1 C7_1 C21_1 57.9(4) . . . 6 ?
C2_1 C1_1 C7_1 C8_1 115.1(4) . . . . ?
C6_1 C1_1 C7_1 C8_1 -63.3(4) . . . . ?
C2_1 C1_1 C7_1 C20_1 -3.5(4) . . . . ?
C6_1 C1_1 C7_1 C20_1 178.1(3) . . . . ?
C21_1 C7_1 C8_1 C9_1 58.2(3) 6 . . . ?
C1_1 C7_1 C8_1 C9_1 179.6(3) . . . . ?
C20_1 C7_1 C8_1 C9_1 -58.6(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -178.4(3) . . . . ?
C7_1 C8_1 C9_1 C22_1 -56.8(3) . . . . ?
C7_1 C8_1 C9_1 C21_1 59.5(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 119.6(3) . . . . ?
C22_1 C9_1 C10_1 C11_1 0.3(4) . . . . ?
C21_1 C9_1 C10_1 C11_1 -119.7(3) . . . . ?
C8_1 C9_1 C10_1 C15_1 -59.2(4) . . . . ?
C22_1 C9_1 C10_1 C15_1 -178.5(2) . . . . ?
C21_1 C9_1 C10_1 C15_1 61.5(4) . . . . ?
C15_1 C10_1 C11_1 C12_1 1.3(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 -177.6(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.5(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.6(6) . . . . ?
C11_1 C12_1 C13_1 O4_1 177.9(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.8(6) . . . . ?
O4_1 C13_1 C14_1 C15_1 -178.7(4) . . . . ?
C13_1 C14_1 C15_1 O3_1 -178.1(4) . . . . ?
C13_1 C14_1 C15_1 C10_1 1.1(6) . . . . ?
C11_1 C10_1 C15_1 O3_1 177.2(3) . . . . ?
C9_1 C10_1 C15_1 O3_1 -3.9(5) . . . . ?
C11_1 C10_1 C15_1 C14_1 -2.1(5) . . . . ?
C9_1 C10_1 C15_1 C14_1 176.8(3) . . . . ?
C21_1 C7_1 C20_1 C7_1 -59.56(19) 6 . . 6 ?
C1_1 C7_1 C20_1 C7_1 178.3(3) . . . 6 ?
C8_1 C7_1 C20_1 C7_1 59.37(19) . . . 6 ?
C10_1 C9_1 C21_1 C7_1 179.1(3) . . . 6 ?
C8_1 C9_1 C21_1 C7_1 -59.9(4) . . . 6 ?
C22_1 C9_1 C21_1 C7_1 56.7(3) . . . 6 ?
C10_1 C9_1 C22_1 C9_1 179.2(2) . . . 6 ?
C8_1 C9_1 C22_1 C9_1 58.9(2) . . . 6 ?
C21_1 C9_1 C22_1 C9_1 -58.5(2) . . . 6 ?
C5_1 C4_1 O1_1 C16_1 -172.1(4) . . . . ?
C3_1 C4_1 O1_1 C16_1 8.0(6) . . . . ?
C17_1 C16_1 O1_1 C4_1 170.7(4) . . . . ?
C5_1 C6_1 O2_1 C18_1 -10.5(5) . . . . ?
C1_1 C6_1 O2_1 C18_1 170.1(3) . . . . ?
C19_1 C18_1 O2_1 C6_1 -174.9(3) . . . . ?
C14_1 C15_1 O3_1 C26_1 -3.8(5) . . . . ?
C10_1 C15_1 O3_1 C26_1 177.0(4) . . . . ?
C27_1 C26_1 O3_1 C15_1 177.3(4) . . . . ?
C12_1 C13_1 O4_1 C24_1 1.0(7) . . . . ?
C14_1 C13_1 O4_1 C24_1 -179.5(4) . . . . ?
C25_1 C24_1 O4_1 C13_1 -172.4(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
Cl1_2 C1_2 C2_2 C3_2 -177.2(15) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C7_2 180.0(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C7_2 C4_2 C5_2 C6_2 -180.0(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
Cl1_2 C1_2 C6_2 C5_2 176.8(17) . . . . ?
C3_2 C4_2 C7_2 O1_2 144(3) . . . . ?
C5_2 C4_2 C7_2 O1_2 -36(3) . . . . ?
C3_2 C4_2 C7_2 C8_2 -57(3) . . . . ?
C5_2 C4_2 C7_2 C8_2 123(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
Cl1_3 C1_3 C2_3 C3_3 159(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C7_3 171(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C7_3 C4_3 C5_3 C6_3 -171(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
Cl1_3 C1_3 C6_3 C5_3 -157(4) . . . . ?
C3_3 C4_3 C7_3 O1_3 -37(5) . . . . ?
C5_3 C4_3 C7_3 O1_3 134(4) . . . . ?
C3_3 C4_3 C7_3 C8_3 115(4) . . . . ?
C5_3 C4_3 C7_3 C8_3 -74(5) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_2105102_0m
_database_code_depnum_ccdc_archive 'CCDC 2126631'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 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         ?
_chemical_formula_sum            'C59 H77 N O8'
_chemical_formula_weight         928.21

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.615(2)
_cell_length_b                   14.871(3)
_cell_length_c                   15.668(3)
_cell_angle_alpha                66.701(2)
_cell_angle_beta                 80.933(2)
_cell_angle_gamma                61.155(2)
_cell_volume                     2737.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8602
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   0.97
_exptl_transmission_factor_max   0.99
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30970
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.416
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12177
_reflns_number_gt                7395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1456P)²+0.7870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0062(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12177
_refine_ls_number_parameters     689
_refine_ls_number_restraints     693
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2710
_refine_ls_wR_factor_gt          0.2423
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1_1 C 0.08453(17) 0.79880(19) 0.80665(15) 0.0498(5) Uani 1 1 d . U . . .
O1_1 O -0.03635(14) 0.72713(16) 0.83330(15) 0.0718(5) Uani 1 1 d . U . . .
C2_1 C -0.01389(19) 0.8047(2) 0.83746(19) 0.0598(6) Uani 1 1 d . U . . .
O2_1 O 0.03596(19) 0.70123(18) 0.29885(14) 0.0848(6) Uani 1 1 d . U . . .
C3_1 C -0.0857(2) 0.8873(2) 0.8683(2) 0.0723(7) Uani 1 1 d . U . . .
H3_1 H -0.1501 0.8896 0.8873 0.087 Uiso 1 1 calc R U . . .
O3_1 O 0.13269(15) 0.83748(13) 0.47561(11) 0.0622(5) Uani 1 1 d . U . . .
C4_1 C -0.0637(2) 0.9664(2) 0.8713(2) 0.0702(7) Uani 1 1 d . U . . .
O4_1 O 0.53064(13) 0.48991(15) 0.63741(13) 0.0635(5) Uani 1 1 d . U . . .
C5_1 C 0.0308(2) 0.9638(2) 0.8415(2) 0.0676(7) Uani 1 1 d . U . . .
H5_1 H 0.0468 1.0167 0.8426 0.081 Uiso 1 1 calc R U . . .
O5_1 O 0.73749(15) 0.65485(19) 0.63408(18) 0.0869(6) Uani 1 1 d . U . . .
C6_1 C 0.1022(2) 0.8807(2) 0.80966(18) 0.0592(6) Uani 1 1 d . U . . .
H6_1 H 0.1656 0.8805 0.7892 0.071 Uiso 1 1 calc R U . . .
O6_1 O 0.35563(16) 0.42082(15) 0.98837(11) 0.0684(5) Uani 1 1 d . U . . .
C7_1 C 0.16499(16) 0.70946(18) 0.76938(15) 0.0463(5) Uani 1 1 d . U . . .
O7_1 O 0.37502(17) 0.06890(15) 1.07214(14) 0.0795(6) Uani 1 1 d . U . . .
O8_1 O -0.14027(18) 1.04371(19) 0.90343(18) 0.0948(7) Uani 1 1 d . U . . .
C8_1 C 0.12022(15) 0.72523(17) 0.67925(14) 0.0447(5) Uani 1 1 d . U . . .
H8A_1 H 0.1028 0.7990 0.6342 0.054 Uiso 1 1 calc R U . . .
H8B_1 H 0.0566 0.7178 0.6920 0.054 Uiso 1 1 calc R U . . .
C9_1 C 0.19948(15) 0.63941(17) 0.63820(14) 0.0428(5) Uani 1 1 d . U . . .
C10_1 C 0.30124(16) 0.64940(18) 0.61847(14) 0.0434(5) Uani 1 1 d . U . . .
H10A_1 H 0.2868 0.7219 0.5724 0.052 Uiso 1 1 calc R U . . .
H10B_1 H 0.3508 0.5946 0.5932 0.052 Uiso 1 1 calc R U . . .
C11_1 C 0.34973(15) 0.63246(18) 0.70741(14) 0.0436(5) Uani 1 1 d . U . . .
C12_1 C 0.26776(16) 0.71924(18) 0.74666(15) 0.0469(5) Uani 1 1 d . U . . .
H12A_1 H 0.2521 0.7926 0.7016 0.056 Uiso 1 1 calc R U . . .
H12B_1 H 0.2969 0.7101 0.8028 0.056 Uiso 1 1 calc R U . . .
C13_1 C 0.37300(16) 0.51702(18) 0.78148(14) 0.0451(5) Uani 1 1 d . U . . .
H13A_1 H 0.4235 0.4605 0.7583 0.054 Uiso 1 1 calc R U . . .
H13B_1 H 0.4032 0.5069 0.8375 0.054 Uiso 1 1 calc R U . . .
C14_1 C 0.27300(16) 0.50422(18) 0.80479(14) 0.0451(5) Uani 1 1 d . U . . .
C15_1 C 0.19249(17) 0.59286(18) 0.84189(15) 0.0471(5) Uani 1 1 d . U . . .
H15A_1 H 0.2206 0.5838 0.8985 0.057 Uiso 1 1 calc R U . . .
H15B_1 H 0.1296 0.5840 0.8567 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.22606(16) 0.52396(17) 0.71335(15) 0.0458(5) Uani 1 1 d . U . . .
H16A_1 H 0.2755 0.4681 0.6891 0.055 Uiso 1 1 calc R U . . .
H16B_1 H 0.1630 0.5155 0.7268 0.055 Uiso 1 1 calc R U . . .
C17_1 C -0.1141(3) 0.7049(3) 0.8885(3) 0.0964(11) Uani 1 1 d . U . . .
H17A_1 H -0.1828 0.7646 0.8630 0.116 Uiso 1 1 calc R U . . .
H17B_1 H -0.1065 0.6987 0.9513 0.116 Uiso 1 1 calc R U . . .
C18_1 C -0.1029(3) 0.5993(3) 0.8898(3) 0.1074(13) Uani 1 1 d . U . . .
H18A_1 H -0.1215 0.6096 0.8293 0.161 Uiso 1 1 calc R U . . .
H18B_1 H -0.1483 0.5771 0.9346 0.161 Uiso 1 1 calc R U . . .
H18C_1 H -0.0318 0.5430 0.9064 0.161 Uiso 1 1 calc R U . . .
C20_1 C -0.1238(3) 1.1288(3) 0.9045(3) 0.0994(11) Uani 1 1 d . U . . .
H20A_1 H -0.1103 1.1693 0.8423 0.119 Uiso 1 1 calc R U . . .
H20B_1 H -0.0638 1.0980 0.9451 0.119 Uiso 1 1 calc R U . . .
C21_1 C -0.2195(4) 1.2044(4) 0.9387(4) 0.1464(19) Uani 1 1 d . U . . .
H21A_1 H -0.2116 1.2662 0.9353 0.220 Uiso 1 1 calc R U . . .
H21B_1 H -0.2291 1.1652 1.0021 0.220 Uiso 1 1 calc R U . . .
H21C_1 H -0.2793 1.2304 0.9009 0.220 Uiso 1 1 calc R U . . .
C22_1 C 0.15353(16) 0.65487(18) 0.54870(15) 0.0447(5) Uani 1 1 d . U . . .
C23_1 C 0.14200(18) 0.5722(2) 0.53907(17) 0.0528(5) Uani 1 1 d . U . . .
H23_1 H 0.1611 0.5060 0.5898 0.063 Uiso 1 1 calc R U . . .
C24_1 C 0.1036(2) 0.5819(2) 0.45825(18) 0.0605(6) Uani 1 1 d . U . . .
H24_1 H 0.0982 0.5234 0.4552 0.073 Uiso 1 1 calc R U . . .
C25_1 C 0.0738(2) 0.6795(2) 0.38332(18) 0.0612(6) Uani 1 1 d . U . . .
C26_1 C 0.0824(2) 0.7652(2) 0.38932(17) 0.0611(6) Uani 1 1 d . U . . .
H26_1 H 0.0611 0.8316 0.3385 0.073 Uiso 1 1 calc R U . . .
C27_1 C 0.12199(18) 0.75443(19) 0.46947(16) 0.0506(5) Uani 1 1 d . U . . .
C28_1 C 0.45151(16) 0.64299(18) 0.68573(14) 0.0459(5) Uani 1 1 d . U . . .
C29_1 C 0.54017(17) 0.5685(2) 0.65381(16) 0.0528(5) Uani 1 1 d . U . . .
C30_1 C 0.63286(19) 0.5759(2) 0.63849(19) 0.0625(6) Uani 1 1 d . U . . .
H30_1 H 0.6903 0.5251 0.6185 0.075 Uiso 1 1 calc R U . . .
C31_1 C 0.64073(19) 0.6574(2) 0.65244(19) 0.0634(6) Uani 1 1 d . U . . .
C32_1 C 0.5560(2) 0.7340(2) 0.68132(18) 0.0607(6) Uani 1 1 d . U . . .
H32_1 H 0.5601 0.7905 0.6898 0.073 Uiso 1 1 calc R U . . .
C33_1 C 0.46322(18) 0.7239(2) 0.69758(16) 0.0540(5) Uani 1 1 d . U . . .
H33_1 H 0.4063 0.7750 0.7176 0.065 Uiso 1 1 calc R U . . .
C34_1 C 0.29893(17) 0.38751(18) 0.87573(15) 0.0485(5) Uani 1 1 d . U . . .
C35_1 C 0.34157(18) 0.3481(2) 0.96594(16) 0.0533(5) Uani 1 1 d . U . . .
C36_1 C 0.3664(2) 0.2420(2) 1.02805(17) 0.0607(6) Uani 1 1 d . U . . .
H36_1 H 0.3951 0.2177 1.0867 0.073 Uiso 1 1 calc R U . . .
C37_1 C 0.3488(2) 0.1717(2) 1.00354(18) 0.0625(7) Uani 1 1 d . U . . .
C38_1 C 0.3075(2) 0.2064(2) 0.91734(19) 0.0631(6) Uani 1 1 d . U . . .
H38_1 H 0.2957 0.1596 0.9001 0.076 Uiso 1 1 calc R U . . .
C39_1 C 0.28361(19) 0.3129(2) 0.85584(18) 0.0575(6) Uani 1 1 d . U . . .
H39_1 H 0.2554 0.3357 0.7973 0.069 Uiso 1 1 calc R U . . .
C40_1 C 0.0274(3) 0.6158(3) 0.2857(3) 0.1002(11) Uani 1 1 d . U . . .
H40A_1 H -0.0220 0.5964 0.3279 0.120 Uiso 1 1 calc R U . . .
H40B_1 H 0.0947 0.5503 0.2974 0.120 Uiso 1 1 calc R U . . .
C41_1 C -0.0102(4) 0.6606(4) 0.1863(3) 0.1400(19) Uani 1 1 d . U . . .
H41A_1 H 0.0443 0.6676 0.1455 0.210 Uiso 1 1 calc R U . . .
H41B_1 H -0.0704 0.7317 0.1727 0.210 Uiso 1 1 calc R U . . .
H41C_1 H -0.0285 0.6110 0.1772 0.210 Uiso 1 1 calc R U . . .
C42_1 C 0.1097(3) 0.9362(2) 0.3957(2) 0.0789(8) Uani 1 1 d . U . . .
H42A_1 H 0.0366 0.9728 0.3760 0.095 Uiso 1 1 calc R U . . .
H42B_1 H 0.1521 0.9188 0.3447 0.095 Uiso 1 1 calc R U . . .
C43_1 C 0.1329(4) 1.0091(3) 0.4215(3) 0.1113(14) Uani 1 1 d . U . . .
H43A_1 H 0.1136 1.0783 0.3702 0.167 Uiso 1 1 calc R U . . .
H43B_1 H 0.2063 0.9743 0.4365 0.167 Uiso 1 1 calc R U . . .
H43C_1 H 0.0939 1.0218 0.4745 0.167 Uiso 1 1 calc R U . . .
C44_1 C 0.6206(2) 0.4017(3) 0.6202(2) 0.0745(8) Uani 1 1 d . U . . .
H44A_1 H 0.6728 0.3638 0.6704 0.089 Uiso 1 1 calc R U . . .
H44B_1 H 0.6508 0.4303 0.5627 0.089 Uiso 1 1 calc R U . . .
C45_1 C 0.5889(3) 0.3252(3) 0.6137(3) 0.1021(11) Uani 1 1 d . U . . .
H45A_1 H 0.5290 0.3657 0.5718 0.153 Uiso 1 1 calc R U . . .
H45B_1 H 0.5716 0.2868 0.6741 0.153 Uiso 1 1 calc R U . . .
H45C_1 H 0.6453 0.2727 0.5910 0.153 Uiso 1 1 calc R U . . .
C46_1 C 0.7517(3) 0.7381(3) 0.6383(3) 0.0987(11) Uani 1 1 d . U . . .
H46A_1 H 0.7417 0.7381 0.7010 0.118 Uiso 1 1 calc R U . . .
H46B_1 H 0.7013 0.8093 0.5966 0.118 Uiso 1 1 calc R U . . .
C47_1 C 0.8610(3) 0.7185(4) 0.6103(4) 0.1242(16) Uani 1 1 d . U . . .
H47A_1 H 0.8745 0.7047 0.5535 0.186 Uiso 1 1 calc R U . . .
H47B_1 H 0.9100 0.6557 0.6584 0.186 Uiso 1 1 calc R U . . .
H47C_1 H 0.8682 0.7825 0.6010 0.186 Uiso 1 1 calc R U . . .
C48_1 C 0.3923(3) 0.3920(3) 1.0787(2) 0.0793(8) Uani 1 1 d . U . . .
H48A_1 H 0.4653 0.3370 1.0885 0.095 Uiso 1 1 calc R U . . .
H48B_1 H 0.3524 0.3616 1.1255 0.095 Uiso 1 1 calc R U . . .
C49_1 C 0.3798(4) 0.4934(3) 1.0858(3) 0.1143(14) Uani 1 1 d . U . . .
H49A_1 H 0.4122 0.5280 1.0345 0.171 Uiso 1 1 calc R U . . .
H49B_1 H 0.4124 0.4748 1.1431 0.171 Uiso 1 1 calc R U . . .
H49C_1 H 0.3068 0.5434 1.0843 0.171 Uiso 1 1 calc R U . . .
C50_1 C 0.3736(3) -0.0134(2) 1.0478(2) 0.0798(9) Uani 1 1 d . U . . .
H50A_1 H 0.4202 -0.0256 0.9976 0.096 Uiso 1 1 calc R U . . .
H50B_1 H 0.3036 0.0103 1.0274 0.096 Uiso 1 1 calc R U . . .
C51_1 C 0.4086(3) -0.1172(3) 1.1319(3) 0.1098(13) Uani 1 1 d . U . . .
H51A_1 H 0.4080 -0.1740 1.1175 0.165 Uiso 1 1 calc R U . . .
H51B_1 H 0.3620 -0.1043 1.1812 0.165 Uiso 1 1 calc R U . . .
H51C_1 H 0.4781 -0.1403 1.1513 0.165 Uiso 1 1 calc R U . . .
C1_2 C 0.3910(5) 0.0723(5) 0.6608(5) 0.203(4) Uani 0.568(4) 1 d DG U P A 1
C2_2 C 0.2856(6) 0.1082(7) 0.6459(5) 0.220(4) Uani 0.568(4) 1 d DG U P A 1
H2_2 H 0.2532 0.1575 0.5878 0.264 Uiso 0.568(4) 1 calc R U P A 1
C3_2 C 0.2288(5) 0.0704(9) 0.7180(6) 0.210(4) Uani 0.568(4) 1 d G U P A 1
H3_2 H 0.1583 0.0945 0.7080 0.252 Uiso 0.568(4) 1 calc R U P A 1
C4_2 C 0.2774(6) -0.0032(8) 0.8049(5) 0.178(3) Uani 0.568(4) 1 d G U P A 1
H4_2 H 0.2394 -0.0285 0.8531 0.214 Uiso 0.568(4) 1 calc R U P A 1
C5_2 C 0.3827(6) -0.0391(7) 0.8197(5) 0.162(3) Uani 0.568(4) 1 d G U P A 1
H5_2 H 0.4152 -0.0884 0.8779 0.195 Uiso 0.568(4) 1 calc R U P A 1
C6_2 C 0.4396(5) -0.0013(7) 0.7477(5) 0.198(4) Uani 0.568(4) 1 d DG U P A 1
H6_2 H 0.5100 -0.0254 0.7577 0.237 Uiso 0.568(4) 1 calc R U P A 1
N1_2 N 0.5515(9) 0.0350(8) 0.5663(8) 0.224(5) Uani 0.568(4) 1 d D U P A 1
H1A_2 H 0.5764 -0.0339 0.6010 0.269 Uiso 0.568(4) 1 calc R U P A 1
H1B_2 H 0.5870 0.0573 0.5215 0.269 Uiso 0.568(4) 1 calc R U P A 1
C7_2 C 0.4511(7) 0.1124(8) 0.5832(8) 0.216(4) Uani 0.568(4) 1 d D U P A 1
H7_2 H 0.4078 0.1476 0.5262 0.259 Uiso 0.568(4) 1 calc R U P A 1
C8_2 C 0.4687(10) 0.1990(9) 0.5923(11) 0.224(5) Uani 0.568(4) 1 d D U P A 1
H8A_2 H 0.4979 0.2315 0.5358 0.269 Uiso 0.568(4) 1 calc R U P A 1
H8B_2 H 0.5185 0.1656 0.6435 0.269 Uiso 0.568(4) 1 calc R U P A 1
C9_2 C 0.3649(11) 0.2902(8) 0.6098(8) 0.199(5) Uani 0.568(4) 1 d D U P A 1
H9A_2 H 0.3779 0.3451 0.6155 0.299 Uiso 0.568(4) 1 calc R U P A 1
H9B_2 H 0.3160 0.3240 0.5587 0.299 Uiso 0.568(4) 1 calc R U P A 1
H9C_2 H 0.3366 0.2582 0.6662 0.299 Uiso 0.568(4) 1 calc R U P A 1
C1_3 C 0.4158(7) 0.0954(8) 0.6892(6) 0.185(4) Uani 0.432(4) 1 d DG U P A 2
C2_3 C 0.3251(8) 0.1904(8) 0.6458(7) 0.195(4) Uani 0.432(4) 1 d DG U P A 2
H2_3 H 0.3293 0.2524 0.6020 0.234 Uiso 0.432(4) 1 calc R U P A 2
C3_3 C 0.2283(7) 0.1927(10) 0.6679(9) 0.213(5) Uani 0.432(4) 1 d G U P A 2
H3_3 H 0.1676 0.2563 0.6389 0.255 Uiso 0.432(4) 1 calc R U P A 2
C4_3 C 0.2221(8) 0.1001(12) 0.7335(9) 0.208(4) Uani 0.432(4) 1 d G U P A 2
H4_3 H 0.1573 0.1017 0.7483 0.249 Uiso 0.432(4) 1 calc R U P A 2
C5_3 C 0.3128(10) 0.0051(10) 0.7769(9) 0.196(4) Uani 0.432(4) 1 d G U P A 2
H5_3 H 0.3086 -0.0569 0.8207 0.235 Uiso 0.432(4) 1 calc R U P A 2
C6_3 C 0.4096(8) 0.0027(8) 0.7548(7) 0.201(4) Uani 0.432(4) 1 d DG U P A 2
H6_3 H 0.4703 -0.0608 0.7838 0.241 Uiso 0.432(4) 1 calc R U P A 2
N1_3 N 0.5973(10) -0.0195(9) 0.7085(8) 0.180(5) Uani 0.432(4) 1 d D U P A 2
H1A_3 H 0.5797 -0.0705 0.7404 0.216 Uiso 0.432(4) 1 calc R U P A 2
H1B_3 H 0.6623 -0.0356 0.7018 0.216 Uiso 0.432(4) 1 calc R U P A 2
C7_3 C 0.5188(9) 0.0917(11) 0.6668(9) 0.223(5) Uani 0.432(4) 1 d D U P A 2
H7_3 H 0.5271 0.1410 0.6884 0.268 Uiso 0.432(4) 1 calc R U P A 2
C8_3 C 0.5261(14) 0.1249(16) 0.5652(9) 0.223(5) Uani 0.432(4) 1 d D U P A 2
H8A_3 H 0.5114 0.2017 0.5395 0.267 Uiso 0.432(4) 1 calc R U P A 2
H8B_3 H 0.4711 0.1209 0.5417 0.267 Uiso 0.432(4) 1 calc R U P A 2
C9_3 C 0.6287(17) 0.0595(19) 0.5275(12) 0.292(10) Uani 0.432(4) 1 d D U P A 2
H9A_3 H 0.6233 0.0892 0.4608 0.439 Uiso 0.432(4) 1 calc R U P A 2
H9B_3 H 0.6840 0.0647 0.5479 0.439 Uiso 0.432(4) 1 calc R U P A 2
H9C_3 H 0.6435 -0.0165 0.5501 0.439 Uiso 0.432(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C6_1 1.381(3) . ?
C1_1 C2_1 1.415(3) . ?
C1_1 C7_1 1.542(3) . ?
O1_1 C2_1 1.369(3) . ?
O1_1 C17_1 1.406(3) . ?
C2_1 C3_1 1.381(3) . ?
O2_1 C25_1 1.372(3) . ?
O2_1 C40_1 1.429(4) . ?
C3_1 C4_1 1.379(4) . ?
C3_1 H3_1 0.9300 . ?
O3_1 C27_1 1.358(3) . ?
O3_1 C42_1 1.428(3) . ?
C4_1 O8_1 1.366(3) . ?
C4_1 C5_1 1.373(4) . ?
O4_1 C29_1 1.363(3) . ?
O4_1 C44_1 1.424(3) . ?
C5_1 C6_1 1.394(4) . ?
C5_1 H5_1 0.9300 . ?
O5_1 C46_1 1.378(4) . ?
O5_1 C31_1 1.383(3) . ?
C6_1 H6_1 0.9300 . ?
O6_1 C35_1 1.368(3) . ?
O6_1 C48_1 1.419(3) . ?
C7_1 C8_1 1.536(3) . ?
C7_1 C15_1 1.540(3) . ?
C7_1 C12_1 1.551(3) . ?
O7_1 C37_1 1.380(3) . ?
O7_1 C50_1 1.428(4) . ?
O8_1 C20_1 1.404(4) . ?
C8_1 C9_1 1.540(3) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8B_1 0.9700 . ?
C9_1 C10_1 1.537(3) . ?
C9_1 C22_1 1.537(3) . ?
C9_1 C16_1 1.545(3) . ?
C10_1 C11_1 1.539(3) . ?
C10_1 H10A_1 0.9700 . ?
C10_1 H10B_1 0.9700 . ?
C11_1 C28_1 1.541(3) . ?
C11_1 C12_1 1.543(3) . ?
C11_1 C13_1 1.547(3) . ?
C12_1 H12A_1 0.9700 . ?
C12_1 H12B_1 0.9700 . ?
C13_1 C14_1 1.533(3) . ?
C13_1 H13A_1 0.9700 . ?
C13_1 H13B_1 0.9700 . ?
C14_1 C15_1 1.534(3) . ?
C14_1 C34_1 1.537(3) . ?
C14_1 C16_1 1.547(3) . ?
C15_1 H15A_1 0.9700 . ?
C15_1 H15B_1 0.9700 . ?
C16_1 H16A_1 0.9700 . ?
C16_1 H16B_1 0.9700 . ?
C17_1 C18_1 1.491(5) . ?
C17_1 H17A_1 0.9700 . ?
C17_1 H17B_1 0.9700 . ?
C18_1 H18A_1 0.9600 . ?
C18_1 H18B_1 0.9600 . ?
C18_1 H18C_1 0.9600 . ?
C20_1 C21_1 1.493(5) . ?
C20_1 H20A_1 0.9700 . ?
C20_1 H20B_1 0.9700 . ?
C21_1 H21A_1 0.9600 . ?
C21_1 H21B_1 0.9600 . ?
C21_1 H21C_1 0.9600 . ?
C22_1 C23_1 1.384(3) . ?
C22_1 C27_1 1.419(3) . ?
C23_1 C24_1 1.393(3) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.370(4) . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.379(4) . ?
C26_1 C27_1 1.385(3) . ?
C26_1 H26_1 0.9300 . ?
C28_1 C33_1 1.377(3) . ?
C28_1 C29_1 1.416(3) . ?
C29_1 C30_1 1.388(3) . ?
C30_1 C31_1 1.372(4) . ?
C30_1 H30_1 0.9300 . ?
C31_1 C32_1 1.380(4) . ?
C32_1 C33_1 1.409(3) . ?
C32_1 H32_1 0.9300 . ?
C33_1 H33_1 0.9300 . ?
C34_1 C39_1 1.383(3) . ?
C34_1 C35_1 1.414(3) . ?
C35_1 C36_1 1.384(3) . ?
C36_1 C37_1 1.384(4) . ?
C36_1 H36_1 0.9300 . ?
C37_1 C38_1 1.363(4) . ?
C38_1 C39_1 1.387(3) . ?
C38_1 H38_1 0.9300 . ?
C39_1 H39_1 0.9300 . ?
C40_1 C41_1 1.506(5) . ?
C40_1 H40A_1 0.9700 . ?
C40_1 H40B_1 0.9700 . ?
C41_1 H41A_1 0.9600 . ?
C41_1 H41B_1 0.9600 . ?
C41_1 H41C_1 0.9600 . ?
C42_1 C43_1 1.483(4) . ?
C42_1 H42A_1 0.9700 . ?
C42_1 H42B_1 0.9700 . ?
C43_1 H43A_1 0.9600 . ?
C43_1 H43B_1 0.9600 . ?
C43_1 H43C_1 0.9600 . ?
C44_1 C45_1 1.462(5) . ?
C44_1 H44A_1 0.9700 . ?
C44_1 H44B_1 0.9700 . ?
C45_1 H45A_1 0.9600 . ?
C45_1 H45B_1 0.9600 . ?
C45_1 H45C_1 0.9600 . ?
C46_1 C47_1 1.503(5) . ?
C46_1 H46A_1 0.9700 . ?
C46_1 H46B_1 0.9700 . ?
C47_1 H47A_1 0.9600 . ?
C47_1 H47B_1 0.9600 . ?
C47_1 H47C_1 0.9600 . ?
C48_1 C49_1 1.476(5) . ?
C48_1 H48A_1 0.9700 . ?
C48_1 H48B_1 0.9700 . ?
C49_1 H49A_1 0.9600 . ?
C49_1 H49B_1 0.9600 . ?
C49_1 H49C_1 0.9600 . ?
C50_1 C51_1 1.491(4) . ?
C50_1 H50A_1 0.9700 . ?
C50_1 H50B_1 0.9700 . ?
C51_1 H51A_1 0.9600 . ?
C51_1 H51B_1 0.9600 . ?
C51_1 H51C_1 0.9600 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 C7_2 1.483(9) . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9300 . ?
C6_2 H6_2 0.9300 . ?
N1_2 C7_2 1.427(8) . ?
N1_2 H1A_2 0.8600 . ?
N1_2 H1B_2 0.8600 . ?
C7_2 C8_2 1.491(9) . ?
C7_2 H7_2 0.9800 . ?
C8_2 C9_2 1.548(9) . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8B_2 0.9700 . ?
C9_2 H9A_2 0.9600 . ?
C9_2 H9B_2 0.9600 . ?
C9_2 H9C_2 0.9600 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 C7_3 1.471(9) . ?
C2_3 C3_3 1.3900 . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9300 . ?
C6_3 H6_3 0.9300 . ?
N1_3 C7_3 1.424(9) . ?
N1_3 H1A_3 0.8600 . ?
N1_3 H1B_3 0.8600 . ?
C7_3 C8_3 1.471(9) . ?
C7_3 H7_3 0.9800 . ?
C8_3 C9_3 1.520(9) . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8B_3 0.9700 . ?
C9_3 H9A_3 0.9600 . ?
C9_3 H9B_3 0.9600 . ?
C9_3 H9C_3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_1 C1_1 C2_1 115.2(2) . . ?
C6_1 C1_1 C7_1 122.3(2) . . ?
C2_1 C1_1 C7_1 122.4(2) . . ?
C2_1 O1_1 C17_1 120.1(2) . . ?
O1_1 C2_1 C3_1 121.2(2) . . ?
O1_1 C2_1 C1_1 117.4(2) . . ?
C3_1 C2_1 C1_1 121.3(2) . . ?
C25_1 O2_1 C40_1 118.4(2) . . ?
C4_1 C3_1 C2_1 121.3(3) . . ?
C4_1 C3_1 H3_1 119.4 . . ?
C2_1 C3_1 H3_1 119.4 . . ?
C27_1 O3_1 C42_1 119.61(19) . . ?
O8_1 C4_1 C5_1 124.6(3) . . ?
O8_1 C4_1 C3_1 116.2(3) . . ?
C5_1 C4_1 C3_1 119.1(2) . . ?
C29_1 O4_1 C44_1 120.2(2) . . ?
C4_1 C5_1 C6_1 119.1(3) . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C46_1 O5_1 C31_1 119.3(2) . . ?
C1_1 C6_1 C5_1 123.9(2) . . ?
C1_1 C6_1 H6_1 118.0 . . ?
C5_1 C6_1 H6_1 118.0 . . ?
C35_1 O6_1 C48_1 121.1(2) . . ?
C8_1 C7_1 C15_1 110.13(18) . . ?
C8_1 C7_1 C1_1 109.29(17) . . ?
C15_1 C7_1 C1_1 110.94(17) . . ?
C8_1 C7_1 C12_1 107.94(17) . . ?
C15_1 C7_1 C12_1 107.68(17) . . ?
C1_1 C7_1 C12_1 110.81(18) . . ?
C37_1 O7_1 C50_1 118.0(2) . . ?
C4_1 O8_1 C20_1 118.7(3) . . ?
C7_1 C8_1 C9_1 110.97(16) . . ?
C7_1 C8_1 H8A_1 109.4 . . ?
C9_1 C8_1 H8A_1 109.4 . . ?
C7_1 C8_1 H8B_1 109.4 . . ?
C9_1 C8_1 H8B_1 109.4 . . ?
H8A_1 C8_1 H8B_1 108.0 . . ?
C10_1 C9_1 C22_1 110.34(16) . . ?
C10_1 C9_1 C8_1 110.03(17) . . ?
C22_1 C9_1 C8_1 110.62(16) . . ?
C10_1 C9_1 C16_1 107.38(16) . . ?
C22_1 C9_1 C16_1 111.19(17) . . ?
C8_1 C9_1 C16_1 107.19(16) . . ?
C9_1 C10_1 C11_1 111.34(16) . . ?
C9_1 C10_1 H10A_1 109.4 . . ?
C11_1 C10_1 H10A_1 109.4 . . ?
C9_1 C10_1 H10B_1 109.4 . . ?
C11_1 C10_1 H10B_1 109.4 . . ?
H10A_1 C10_1 H10B_1 108.0 . . ?
C10_1 C11_1 C28_1 110.30(16) . . ?
C10_1 C11_1 C12_1 107.77(17) . . ?
C28_1 C11_1 C12_1 111.72(18) . . ?
C10_1 C11_1 C13_1 109.75(17) . . ?
C28_1 C11_1 C13_1 109.77(16) . . ?
C12_1 C11_1 C13_1 107.46(16) . . ?
C11_1 C12_1 C7_1 112.42(18) . . ?
C11_1 C12_1 H12A_1 109.1 . . ?
C7_1 C12_1 H12A_1 109.1 . . ?
C11_1 C12_1 H12B_1 109.1 . . ?
C7_1 C12_1 H12B_1 109.1 . . ?
H12A_1 C12_1 H12B_1 107.9 . . ?
C14_1 C13_1 C11_1 110.98(16) . . ?
C14_1 C13_1 H13A_1 109.4 . . ?
C11_1 C13_1 H13A_1 109.4 . . ?
C14_1 C13_1 H13B_1 109.4 . . ?
C11_1 C13_1 H13B_1 109.4 . . ?
H13A_1 C13_1 H13B_1 108.0 . . ?
C13_1 C14_1 C15_1 110.00(18) . . ?
C13_1 C14_1 C34_1 109.91(17) . . ?
C15_1 C14_1 C34_1 111.19(16) . . ?
C13_1 C14_1 C16_1 107.68(16) . . ?
C15_1 C14_1 C16_1 107.62(17) . . ?
C34_1 C14_1 C16_1 110.35(18) . . ?
C14_1 C15_1 C7_1 110.79(17) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C7_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
C7_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 108.1 . . ?
C9_1 C16_1 C14_1 113.15(17) . . ?
C9_1 C16_1 H16A_1 108.9 . . ?
C14_1 C16_1 H16A_1 108.9 . . ?
C9_1 C16_1 H16B_1 108.9 . . ?
C14_1 C16_1 H16B_1 108.9 . . ?
H16A_1 C16_1 H16B_1 107.8 . . ?
O1_1 C17_1 C18_1 108.5(3) . . ?
O1_1 C17_1 H17A_1 110.0 . . ?
C18_1 C17_1 H17A_1 110.0 . . ?
O1_1 C17_1 H17B_1 110.0 . . ?
C18_1 C17_1 H17B_1 110.0 . . ?
H17A_1 C17_1 H17B_1 108.4 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C17_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
O8_1 C20_1 C21_1 108.5(4) . . ?
O8_1 C20_1 H20A_1 110.0 . . ?
C21_1 C20_1 H20A_1 110.0 . . ?
O8_1 C20_1 H20B_1 110.0 . . ?
C21_1 C20_1 H20B_1 110.0 . . ?
H20A_1 C20_1 H20B_1 108.4 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C23_1 C22_1 C27_1 115.4(2) . . ?
C23_1 C22_1 C9_1 122.48(19) . . ?
C27_1 C22_1 C9_1 122.09(19) . . ?
C22_1 C23_1 C24_1 124.2(2) . . ?
C22_1 C23_1 H23_1 117.9 . . ?
C24_1 C23_1 H23_1 117.9 . . ?
C25_1 C24_1 C23_1 118.6(2) . . ?
C25_1 C24_1 H24_1 120.7 . . ?
C23_1 C24_1 H24_1 120.7 . . ?
C24_1 C25_1 O2_1 125.5(2) . . ?
C24_1 C25_1 C26_1 119.7(2) . . ?
O2_1 C25_1 C26_1 114.7(2) . . ?
C25_1 C26_1 C27_1 121.3(2) . . ?
C25_1 C26_1 H26_1 119.3 . . ?
C27_1 C26_1 H26_1 119.3 . . ?
O3_1 C27_1 C26_1 121.9(2) . . ?
O3_1 C27_1 C22_1 117.39(19) . . ?
C26_1 C27_1 C22_1 120.7(2) . . ?
C33_1 C28_1 C29_1 115.4(2) . . ?
C33_1 C28_1 C11_1 122.50(19) . . ?
C29_1 C28_1 C11_1 122.0(2) . . ?
O4_1 C29_1 C30_1 121.1(2) . . ?
O4_1 C29_1 C28_1 117.42(19) . . ?
C30_1 C29_1 C28_1 121.5(2) . . ?
C31_1 C30_1 C29_1 120.7(2) . . ?
C31_1 C30_1 H30_1 119.6 . . ?
C29_1 C30_1 H30_1 119.6 . . ?
C30_1 C31_1 C32_1 120.4(2) . . ?
C30_1 C31_1 O5_1 114.3(2) . . ?
C32_1 C31_1 O5_1 125.4(3) . . ?
C31_1 C32_1 C33_1 117.9(2) . . ?
C31_1 C32_1 H32_1 121.1 . . ?
C33_1 C32_1 H32_1 121.1 . . ?
C28_1 C33_1 C32_1 124.1(2) . . ?
C28_1 C33_1 H33_1 117.9 . . ?
C32_1 C33_1 H33_1 117.9 . . ?
C39_1 C34_1 C35_1 115.1(2) . . ?
C39_1 C34_1 C14_1 122.7(2) . . ?
C35_1 C34_1 C14_1 122.3(2) . . ?
O6_1 C35_1 C36_1 122.2(2) . . ?
O6_1 C35_1 C34_1 116.5(2) . . ?
C36_1 C35_1 C34_1 121.3(2) . . ?
C37_1 C36_1 C35_1 120.5(2) . . ?
C37_1 C36_1 H36_1 119.7 . . ?
C35_1 C36_1 H36_1 119.7 . . ?
C38_1 C37_1 O7_1 125.0(3) . . ?
C38_1 C37_1 C36_1 120.1(2) . . ?
O7_1 C37_1 C36_1 114.9(2) . . ?
C37_1 C38_1 C39_1 118.6(3) . . ?
C37_1 C38_1 H38_1 120.7 . . ?
C39_1 C38_1 H38_1 120.7 . . ?
C34_1 C39_1 C38_1 124.4(2) . . ?
C34_1 C39_1 H39_1 117.8 . . ?
C38_1 C39_1 H39_1 117.8 . . ?
O2_1 C40_1 C41_1 106.7(3) . . ?
O2_1 C40_1 H40A_1 110.4 . . ?
C41_1 C40_1 H40A_1 110.4 . . ?
O2_1 C40_1 H40B_1 110.4 . . ?
C41_1 C40_1 H40B_1 110.4 . . ?
H40A_1 C40_1 H40B_1 108.6 . . ?
C40_1 C41_1 H41A_1 109.5 . . ?
C40_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C40_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
O3_1 C42_1 C43_1 107.7(2) . . ?
O3_1 C42_1 H42A_1 110.2 . . ?
C43_1 C42_1 H42A_1 110.2 . . ?
O3_1 C42_1 H42B_1 110.2 . . ?
C43_1 C42_1 H42B_1 110.2 . . ?
H42A_1 C42_1 H42B_1 108.5 . . ?
C42_1 C43_1 H43A_1 109.5 . . ?
C42_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C42_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
O4_1 C44_1 C45_1 108.3(3) . . ?
O4_1 C44_1 H44A_1 110.0 . . ?
C45_1 C44_1 H44A_1 110.0 . . ?
O4_1 C44_1 H44B_1 110.0 . . ?
C45_1 C44_1 H44B_1 110.0 . . ?
H44A_1 C44_1 H44B_1 108.4 . . ?
C44_1 C45_1 H45A_1 109.5 . . ?
C44_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 109.5 . . ?
C44_1 C45_1 H45C_1 109.5 . . ?
H45A_1 C45_1 H45C_1 109.5 . . ?
H45B_1 C45_1 H45C_1 109.5 . . ?
O5_1 C46_1 C47_1 108.1(3) . . ?
O5_1 C46_1 H46A_1 110.1 . . ?
C47_1 C46_1 H46A_1 110.1 . . ?
O5_1 C46_1 H46B_1 110.1 . . ?
C47_1 C46_1 H46B_1 110.1 . . ?
H46A_1 C46_1 H46B_1 108.4 . . ?
C46_1 C47_1 H47A_1 109.5 . . ?
C46_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C46_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
O6_1 C48_1 C49_1 107.6(2) . . ?
O6_1 C48_1 H48A_1 110.2 . . ?
C49_1 C48_1 H48A_1 110.2 . . ?
O6_1 C48_1 H48B_1 110.2 . . ?
C49_1 C48_1 H48B_1 110.2 . . ?
H48A_1 C48_1 H48B_1 108.5 . . ?
C48_1 C49_1 H49A_1 109.5 . . ?
C48_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C48_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
O7_1 C50_1 C51_1 107.8(3) . . ?
O7_1 C50_1 H50A_1 110.1 . . ?
C51_1 C50_1 H50A_1 110.1 . . ?
O7_1 C50_1 H50B_1 110.1 . . ?
C51_1 C50_1 H50B_1 110.1 . . ?
H50A_1 C50_1 H50B_1 108.5 . . ?
C50_1 C51_1 H51A_1 109.5 . . ?
C50_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C50_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C7_2 119.5(4) . . ?
C6_2 C1_2 C7_2 120.5(4) . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C7_2 N1_2 H1A_2 120.0 . . ?
C7_2 N1_2 H1B_2 120.0 . . ?
H1A_2 N1_2 H1B_2 120.0 . . ?
N1_2 C7_2 C1_2 119.2(7) . . ?
N1_2 C7_2 C8_2 105.0(7) . . ?
C1_2 C7_2 C8_2 111.9(8) . . ?
N1_2 C7_2 H7_2 106.7 . . ?
C1_2 C7_2 H7_2 106.7 . . ?
C8_2 C7_2 H7_2 106.7 . . ?
C7_2 C8_2 C9_2 110.7(8) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C9_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C9_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 108.1 . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 C7_3 120.6(4) . . ?
C6_3 C1_3 C7_3 119.4(4) . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C7_3 N1_3 H1A_3 120.0 . . ?
C7_3 N1_3 H1B_3 120.0 . . ?
H1A_3 N1_3 H1B_3 120.0 . . ?
N1_3 C7_3 C1_3 108.4(10) . . ?
N1_3 C7_3 C8_3 108.2(8) . . ?
C1_3 C7_3 C8_3 106.9(11) . . ?
N1_3 C7_3 H7_3 111.0 . . ?
C1_3 C7_3 H7_3 111.0 . . ?
C8_3 C7_3 H7_3 111.0 . . ?
C7_3 C8_3 C9_3 117.6(9) . . ?
C7_3 C8_3 H8A_3 107.9 . . ?
C9_3 C8_3 H8A_3 107.9 . . ?
C7_3 C8_3 H8B_3 107.9 . . ?
C9_3 C8_3 H8B_3 107.9 . . ?
H8A_3 C8_3 H8B_3 107.2 . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?

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
C17_1 O1_1 C2_1 C3_1 -22.3(4) . . . . ?
C17_1 O1_1 C2_1 C1_1 159.4(3) . . . . ?
C6_1 C1_1 C2_1 O1_1 178.2(2) . . . . ?
C7_1 C1_1 C2_1 O1_1 0.0(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.2(4) . . . . ?
C7_1 C1_1 C2_1 C3_1 -178.3(2) . . . . ?
O1_1 C2_1 C3_1 C4_1 -179.1(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.9(5) . . . . ?
C2_1 C3_1 C4_1 O8_1 -179.7(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(5) . . . . ?
O8_1 C4_1 C5_1 C6_1 -179.6(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.5(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.9(4) . . . . ?
C7_1 C1_1 C6_1 C5_1 179.0(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.5(4) . . . . ?
C6_1 C1_1 C7_1 C8_1 -113.3(2) . . . . ?
C2_1 C1_1 C7_1 C8_1 64.7(3) . . . . ?
C6_1 C1_1 C7_1 C15_1 125.1(2) . . . . ?
C2_1 C1_1 C7_1 C15_1 -56.9(3) . . . . ?
C6_1 C1_1 C7_1 C12_1 5.5(3) . . . . ?
C2_1 C1_1 C7_1 C12_1 -176.5(2) . . . . ?
C5_1 C4_1 O8_1 C20_1 1.6(5) . . . . ?
C3_1 C4_1 O8_1 C20_1 -177.4(3) . . . . ?
C15_1 C7_1 C8_1 C9_1 -59.4(2) . . . . ?
C1_1 C7_1 C8_1 C9_1 178.47(18) . . . . ?
C12_1 C7_1 C8_1 C9_1 57.9(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -58.5(2) . . . . ?
C7_1 C8_1 C9_1 C22_1 179.29(17) . . . . ?
C7_1 C8_1 C9_1 C16_1 57.9(2) . . . . ?
C22_1 C9_1 C10_1 C11_1 -179.14(17) . . . . ?
C8_1 C9_1 C10_1 C11_1 58.5(2) . . . . ?
C16_1 C9_1 C10_1 C11_1 -57.8(2) . . . . ?
C9_1 C10_1 C11_1 C28_1 -179.95(17) . . . . ?
C9_1 C10_1 C11_1 C12_1 -57.7(2) . . . . ?
C9_1 C10_1 C11_1 C13_1 59.0(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 59.0(2) . . . . ?
C28_1 C11_1 C12_1 C7_1 -179.69(17) . . . . ?
C13_1 C11_1 C12_1 C7_1 -59.2(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 -59.3(2) . . . . ?
C15_1 C7_1 C12_1 C11_1 59.6(2) . . . . ?
C1_1 C7_1 C12_1 C11_1 -178.96(17) . . . . ?
C10_1 C11_1 C13_1 C14_1 -58.8(2) . . . . ?
C28_1 C11_1 C13_1 C14_1 179.79(17) . . . . ?
C12_1 C11_1 C13_1 C14_1 58.1(2) . . . . ?
C11_1 C13_1 C14_1 C15_1 -59.3(2) . . . . ?
C11_1 C13_1 C14_1 C34_1 177.92(17) . . . . ?
C11_1 C13_1 C14_1 C16_1 57.7(2) . . . . ?
C13_1 C14_1 C15_1 C7_1 59.4(2) . . . . ?
C34_1 C14_1 C15_1 C7_1 -178.58(18) . . . . ?
C16_1 C14_1 C15_1 C7_1 -57.6(2) . . . . ?
C8_1 C7_1 C15_1 C14_1 59.2(2) . . . . ?
C1_1 C7_1 C15_1 C14_1 -179.69(18) . . . . ?
C12_1 C7_1 C15_1 C14_1 -58.3(2) . . . . ?
C10_1 C9_1 C16_1 C14_1 59.0(2) . . . . ?
C22_1 C9_1 C16_1 C14_1 179.80(16) . . . . ?
C8_1 C9_1 C16_1 C14_1 -59.2(2) . . . . ?
C13_1 C14_1 C16_1 C9_1 -59.2(2) . . . . ?
C15_1 C14_1 C16_1 C9_1 59.3(2) . . . . ?
C34_1 C14_1 C16_1 C9_1 -179.20(16) . . . . ?
C2_1 O1_1 C17_1 C18_1 -165.1(3) . . . . ?
C4_1 O8_1 C20_1 C21_1 177.9(4) . . . . ?
C10_1 C9_1 C22_1 C23_1 117.2(2) . . . . ?
C8_1 C9_1 C22_1 C23_1 -120.8(2) . . . . ?
C16_1 C9_1 C22_1 C23_1 -1.8(3) . . . . ?
C10_1 C9_1 C22_1 C27_1 -61.5(3) . . . . ?
C8_1 C9_1 C22_1 C27_1 60.5(3) . . . . ?
C16_1 C9_1 C22_1 C27_1 179.50(19) . . . . ?
C27_1 C22_1 C23_1 C24_1 0.7(3) . . . . ?
C9_1 C22_1 C23_1 C24_1 -178.1(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 -0.8(4) . . . . ?
C23_1 C24_1 C25_1 O2_1 179.0(2) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.0(4) . . . . ?
C40_1 O2_1 C25_1 C24_1 -0.8(4) . . . . ?
C40_1 O2_1 C25_1 C26_1 178.2(3) . . . . ?
C24_1 C25_1 C26_1 C27_1 0.9(4) . . . . ?
O2_1 C25_1 C26_1 C27_1 -178.2(2) . . . . ?
C42_1 O3_1 C27_1 C26_1 -4.5(4) . . . . ?
C42_1 O3_1 C27_1 C22_1 175.2(2) . . . . ?
C25_1 C26_1 C27_1 O3_1 178.7(2) . . . . ?
C25_1 C26_1 C27_1 C22_1 -1.0(4) . . . . ?
C23_1 C22_1 C27_1 O3_1 -179.51(19) . . . . ?
C9_1 C22_1 C27_1 O3_1 -0.8(3) . . . . ?
C23_1 C22_1 C27_1 C26_1 0.2(3) . . . . ?
C9_1 C22_1 C27_1 C26_1 179.0(2) . . . . ?
C10_1 C11_1 C28_1 C33_1 117.5(2) . . . . ?
C12_1 C11_1 C28_1 C33_1 -2.3(3) . . . . ?
C13_1 C11_1 C28_1 C33_1 -121.4(2) . . . . ?
C10_1 C11_1 C28_1 C29_1 -63.7(3) . . . . ?
C12_1 C11_1 C28_1 C29_1 176.50(19) . . . . ?
C13_1 C11_1 C28_1 C29_1 57.4(3) . . . . ?
C44_1 O4_1 C29_1 C30_1 11.3(4) . . . . ?
C44_1 O4_1 C29_1 C28_1 -169.6(2) . . . . ?
C33_1 C28_1 C29_1 O4_1 -177.3(2) . . . . ?
C11_1 C28_1 C29_1 O4_1 3.8(3) . . . . ?
C33_1 C28_1 C29_1 C30_1 1.8(3) . . . . ?
C11_1 C28_1 C29_1 C30_1 -177.1(2) . . . . ?
O4_1 C29_1 C30_1 C31_1 178.0(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 -1.1(4) . . . . ?
C29_1 C30_1 C31_1 C32_1 -0.5(4) . . . . ?
C29_1 C30_1 C31_1 O5_1 -179.8(2) . . . . ?
C46_1 O5_1 C31_1 C30_1 174.7(3) . . . . ?
C46_1 O5_1 C31_1 C32_1 -4.5(5) . . . . ?
C30_1 C31_1 C32_1 C33_1 1.3(4) . . . . ?
O5_1 C31_1 C32_1 C33_1 -179.5(2) . . . . ?
C29_1 C28_1 C33_1 C32_1 -1.0(3) . . . . ?
C11_1 C28_1 C33_1 C32_1 177.9(2) . . . . ?
C31_1 C32_1 C33_1 C28_1 -0.6(4) . . . . ?
C13_1 C14_1 C34_1 C39_1 -116.9(2) . . . . ?
C15_1 C14_1 C34_1 C39_1 121.0(2) . . . . ?
C16_1 C14_1 C34_1 C39_1 1.7(3) . . . . ?
C13_1 C14_1 C34_1 C35_1 62.3(3) . . . . ?
C15_1 C14_1 C34_1 C35_1 -59.8(3) . . . . ?
C16_1 C14_1 C34_1 C35_1 -179.12(19) . . . . ?
C48_1 O6_1 C35_1 C36_1 -2.9(4) . . . . ?
C48_1 O6_1 C35_1 C34_1 176.4(2) . . . . ?
C39_1 C34_1 C35_1 O6_1 -178.7(2) . . . . ?
C14_1 C34_1 C35_1 O6_1 2.1(3) . . . . ?
C39_1 C34_1 C35_1 C36_1 0.6(3) . . . . ?
C14_1 C34_1 C35_1 C36_1 -178.6(2) . . . . ?
O6_1 C35_1 C36_1 C37_1 178.5(2) . . . . ?
C34_1 C35_1 C36_1 C37_1 -0.8(4) . . . . ?
C50_1 O7_1 C37_1 C38_1 9.6(4) . . . . ?
C50_1 O7_1 C37_1 C36_1 -171.0(2) . . . . ?
C35_1 C36_1 C37_1 C38_1 0.6(4) . . . . ?
C35_1 C36_1 C37_1 O7_1 -178.9(2) . . . . ?
O7_1 C37_1 C38_1 C39_1 179.1(2) . . . . ?
C36_1 C37_1 C38_1 C39_1 -0.3(4) . . . . ?
C35_1 C34_1 C39_1 C38_1 -0.3(3) . . . . ?
C14_1 C34_1 C39_1 C38_1 178.9(2) . . . . ?
C37_1 C38_1 C39_1 C34_1 0.2(4) . . . . ?
C25_1 O2_1 C40_1 C41_1 -177.0(3) . . . . ?
C27_1 O3_1 C42_1 C43_1 -177.4(3) . . . . ?
C29_1 O4_1 C44_1 C45_1 174.8(3) . . . . ?
C31_1 O5_1 C46_1 C47_1 -176.8(3) . . . . ?
C35_1 O6_1 C48_1 C49_1 -169.4(3) . . . . ?
C37_1 O7_1 C50_1 C51_1 177.8(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C7_2 C1_2 C2_2 C3_2 179.4(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C7_2 C1_2 C6_2 C5_2 -179.4(3) . . . . ?
C2_2 C1_2 C7_2 N1_2 -133.8(9) . . . . ?
C6_2 C1_2 C7_2 N1_2 45.6(9) . . . . ?
C2_2 C1_2 C7_2 C8_2 103.3(8) . . . . ?
C6_2 C1_2 C7_2 C8_2 -77.3(8) . . . . ?
N1_2 C7_2 C8_2 C9_2 179.4(10) . . . . ?
C1_2 C7_2 C8_2 C9_2 -50.0(13) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
C7_3 C1_3 C2_3 C3_3 -179.8(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C7_3 C1_3 C6_3 C5_3 179.8(3) . . . . ?
C2_3 C1_3 C7_3 N1_3 -170.1(9) . . . . ?
C6_3 C1_3 C7_3 N1_3 10.1(9) . . . . ?
C2_3 C1_3 C7_3 C8_3 -53.6(12) . . . . ?
C6_3 C1_3 C7_3 C8_3 126.6(11) . . . . ?
N1_3 C7_3 C8_3 C9_3 -21(3) . . . . ?
C1_3 C7_3 C8_3 C9_3 -137(2) . . . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_2105071_0m
_database_code_depnum_ccdc_archive 'CCDC 2126636'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H76 O10'
_chemical_formula_weight         957.21

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.571(10)
_cell_length_b                   14.891(11)
_cell_length_c                   15.392(11)
_cell_angle_alpha                102.473(8)
_cell_angle_beta                 96.914(8)
_cell_angle_gamma                119.118(7)
_cell_volume                     2747(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9660
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26435
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9676
_reflns_number_gt                6972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1212P)²+1.0426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9676
_refine_ls_number_parameters     641
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.53593(12) 0.17553(12) 0.48064(10) 0.0522(4) Uani 1 1 d . . .
O7 O 0.46364(13) 0.50407(14) 0.64859(12) 0.0571(4) Uani 1 1 d . . .
O4 O 0.79936(15) 0.32615(15) 0.31941(12) 0.0681(5) Uani 1 1 d . . .
O5 O 0.77742(14) 0.24305(16) 0.83194(14) 0.0698(5) Uani 1 1 d . . .
O1 O 0.66545(16) 0.52641(17) 0.99282(12) 0.0709(5) Uani 1 1 d . . .
O8 O 0.09389(14) 0.33717(16) 0.64935(16) 0.0754(6) Uani 1 1 d . . .
C21 C 0.69090(16) 0.35216(17) 0.55834(14) 0.0389(5) Uani 1 1 d . . .
C10 C 0.53955(16) 0.34876(17) 0.62541(13) 0.0394(5) Uani 1 1 d . . .
H10A H 0.4870 0.2807 0.5776 0.047 Uiso 1 1 calc R . .
H10B H 0.5469 0.4073 0.6028 0.047 Uiso 1 1 calc R . .
C3 C 0.65034(16) 0.35793(17) 0.64606(13) 0.0383(5) Uani 1 1 d . . .
C41 C 0.38688(17) 0.34452(17) 0.69170(14) 0.0418(5) Uani 1 1 d . . .
C22 C 0.63315(17) 0.25973(17) 0.47868(14) 0.0421(5) Uani 1 1 d . . .
C7 C 0.49802(16) 0.35415(17) 0.71260(14) 0.0398(5) Uani 1 1 d . . .
O10 O 0.20992(19) 1.00314(19) 0.76019(17) 0.0909(7) Uani 1 1 d . . .
C5 C 0.69247(17) 0.47308(18) 0.81294(14) 0.0429(5) Uani 1 1 d . . .
C1 C 0.60004(17) 0.26887(18) 0.76998(14) 0.0423(5) Uani 1 1 d . . .
C2 C 0.64018(17) 0.26587(18) 0.68202(14) 0.0418(5) Uani 1 1 d . . .
H2A H 0.7105 0.2727 0.6953 0.050 Uiso 1 1 calc R . .
H2B H 0.5894 0.1967 0.6348 0.050 Uiso 1 1 calc R . .
C24 C 0.76977(19) 0.34195(19) 0.39988(15) 0.0485(5) Uani 1 1 d . . .
C26 C 0.78655(17) 0.43614(18) 0.55218(15) 0.0450(5) Uani 1 1 d . . .
H26 H 0.8266 0.4986 0.6030 0.054 Uiso 1 1 calc R . .
C6 C 0.58067(17) 0.46098(18) 0.78888(14) 0.0436(5) Uani 1 1 d . . .
H6A H 0.5540 0.4634 0.8436 0.052 Uiso 1 1 calc R . .
H6B H 0.5884 0.5211 0.7687 0.052 Uiso 1 1 calc R . .
C46 C 0.29389(18) 0.26171(18) 0.70336(15) 0.0466(5) Uani 1 1 d . . .
H46 H 0.2986 0.2080 0.7213 0.056 Uiso 1 1 calc R . .
C31 C 0.58701(19) 0.1734(2) 0.80132(15) 0.0483(5) Uani 1 1 d . . .
C4 C 0.73006(17) 0.46614(18) 0.72328(14) 0.0419(5) Uani 1 1 d . . .
H4A H 0.7373 0.5253 0.7017 0.050 Uiso 1 1 calc R . .
H4B H 0.8012 0.4747 0.7367 0.050 Uiso 1 1 calc R . .
C8 C 0.48999(17) 0.26147(18) 0.74661(14) 0.0427(5) Uani 1 1 d . . .
H8A H 0.4378 0.1929 0.6993 0.051 Uiso 1 1 calc R . .
H8B H 0.4629 0.2625 0.8012 0.051 Uiso 1 1 calc R . .
O2 O 0.9845(2) 0.8740(2) 1.10050(17) 0.1016(8) Uani 1 1 d . . .
C23 C 0.67291(19) 0.25507(19) 0.40199(15) 0.0483(5) Uani 1 1 d . . .
H23 H 0.6342 0.1927 0.3510 0.058 Uiso 1 1 calc R . .
C42 C 0.37447(17) 0.42249(19) 0.66284(16) 0.0470(5) Uani 1 1 d . . .
C25 C 0.82713(19) 0.43341(19) 0.47473(16) 0.0500(5) Uani 1 1 d . . .
H25 H 0.8919 0.4927 0.4741 0.060 Uiso 1 1 calc R . .
C9 C 0.68087(18) 0.37812(19) 0.84490(15) 0.0469(5) Uani 1 1 d . . .
H9A H 0.6558 0.3798 0.9005 0.056 Uiso 1 1 calc R . .
H9B H 0.7514 0.3857 0.8596 0.056 Uiso 1 1 calc R . .
C11 C 0.77255(18) 0.58154(19) 0.88824(15) 0.0485(5) Uani 1 1 d . . .
C45 C 0.19397(19) 0.2540(2) 0.68994(17) 0.0534(6) Uani 1 1 d . . .
H45 H 0.1338 0.1967 0.6986 0.064 Uiso 1 1 calc R . .
C44 C 0.18602(18) 0.3327(2) 0.66369(18) 0.0543(6) Uani 1 1 d . . .
C36 C 0.4865(2) 0.0893(2) 0.80043(16) 0.0551(6) Uani 1 1 d . . .
H36 H 0.4260 0.0939 0.7830 0.066 Uiso 1 1 calc R . .
C16 C 0.8633(2) 0.6629(2) 0.87385(17) 0.0576(6) Uani 1 1 d . . .
H16 H 0.8761 0.6504 0.8160 0.069 Uiso 1 1 calc R . .
C43 C 0.27588(19) 0.4167(2) 0.65008(18) 0.0561(6) Uani 1 1 d . . .
H43 H 0.2700 0.4699 0.6322 0.067 Uiso 1 1 calc R . .
C32 C 0.6755(2) 0.1626(2) 0.83010(18) 0.0583(6) Uani 1 1 d . . .
C12 C 0.7565(2) 0.6043(2) 0.97743(16) 0.0585(6) Uani 1 1 d . . .
C27 C 0.4709(2) 0.0849(2) 0.40008(18) 0.0630(7) Uani 1 1 d . . .
H27A H 0.5083 0.0473 0.3842 0.076 Uiso 1 1 calc R . .
H27B H 0.4563 0.1082 0.3487 0.076 Uiso 1 1 calc R . .
O6 O 0.5543(2) -0.0957(2) 0.8715(2) 0.1206(10) Uani 1 1 d . . .
C35 C 0.4700(3) -0.0015(2) 0.8239(2) 0.0684(7) Uani 1 1 d . . .
H35 H 0.4006 -0.0554 0.8224 0.082 Uiso 1 1 calc R . .
C15 C 0.9377(2) 0.7636(2) 0.9410(2) 0.0692(7) Uani 1 1 d . . .
H15 H 0.9979 0.8166 0.9282 0.083 Uiso 1 1 calc R . .
C47 C 0.4590(2) 0.5889(2) 0.6266(2) 0.0673(7) Uani 1 1 d . . .
H47A H 0.4384 0.6242 0.6741 0.081 Uiso 1 1 calc R . .
H47B H 0.4055 0.5609 0.5683 0.081 Uiso 1 1 calc R . .
C14 C 0.9182(2) 0.7811(2) 1.02702(19) 0.0719(8) Uani 1 1 d . . .
C13 C 0.8288(2) 0.7025(3) 1.04476(19) 0.0713(8) Uani 1 1 d . . .
H13 H 0.8168 0.7155 1.1029 0.086 Uiso 1 1 calc R . .
C33 C 0.6597(3) 0.0719(3) 0.8527(2) 0.0748(8) Uani 1 1 d . . .
H33 H 0.7195 0.0663 0.8705 0.090 Uiso 1 1 calc R . .
C29 C 0.8953(2) 0.4126(2) 0.3099(2) 0.0699(8) Uani 1 1 d . . .
H29A H 0.9582 0.4299 0.3558 0.084 Uiso 1 1 calc R . .
H29B H 0.8906 0.4766 0.3191 0.084 Uiso 1 1 calc R . .
C49 C -0.0048(2) 0.2491(2) 0.6504(3) 0.0797(9) Uani 1 1 d . . .
H49A H 0.0007 0.2378 0.7101 0.096 Uiso 1 1 calc R . .
H49B H -0.0231 0.1835 0.6036 0.096 Uiso 1 1 calc R . .
C34 C 0.5579(3) -0.0098(3) 0.8492(2) 0.0770(8) Uani 1 1 d . . .
C55 C 0.0407(3) 0.8723(2) 0.6390(2) 0.0804(8) Uani 1 1 d U . .
C17 C 0.6553(3) 0.5292(3) 1.0841(2) 0.0867(10) Uani 1 1 d . . .
H17A H 0.6503 0.5908 1.1129 0.104 Uiso 1 1 calc R . .
H17B H 0.7182 0.5357 1.1211 0.104 Uiso 1 1 calc R . .
C28 C 0.3669(3) 0.0118(3) 0.4200(2) 0.0917(11) Uani 1 1 d . . .
H28A H 0.3826 -0.0088 0.4722 0.137 Uiso 1 1 calc R . .
H28B H 0.3220 -0.0519 0.3673 0.137 Uiso 1 1 calc R . .
H28C H 0.3293 0.0489 0.4334 0.137 Uiso 1 1 calc R . .
C48 C 0.5689(3) 0.6669(3) 0.6201(3) 0.0937(11) Uani 1 1 d . . .
H48A H 0.6206 0.6964 0.6790 0.141 Uiso 1 1 calc R . .
H48B H 0.5678 0.7245 0.6026 0.141 Uiso 1 1 calc R . .
H48C H 0.5896 0.6303 0.5747 0.141 Uiso 1 1 calc R . .
C50 C -0.0908(2) 0.2763(3) 0.6312(3) 0.0987(12) Uani 1 1 d . . .
H50A H -0.0745 0.3382 0.6804 0.148 Uiso 1 1 calc R . .
H50B H -0.1608 0.2156 0.6269 0.148 Uiso 1 1 calc R . .
H50C H -0.0918 0.2924 0.5741 0.148 Uiso 1 1 calc R . .
C19 C 1.0739(3) 0.9590(3) 1.0869(3) 0.0997(12) Uani 1 1 d . . .
H19A H 1.0502 0.9833 1.0402 0.120 Uiso 1 1 calc R . .
H19B H 1.1212 0.9356 1.0661 0.120 Uiso 1 1 calc R . .
C53 C 0.1565(3) 0.9052(3) 0.6781(3) 0.0919(10) Uani 1 1 d . . .
H53 H 0.1572 0.8458 0.6951 0.110 Uiso 1 1 calc R . .
C30 C 0.9070(3) 0.3788(3) 0.2158(3) 0.0999(12) Uani 1 1 d . . .
H30A H 0.9058 0.3123 0.2055 0.150 Uiso 1 1 calc R . .
H30B H 0.9748 0.4341 0.2102 0.150 Uiso 1 1 calc R . .
H30C H 0.8479 0.3683 0.1709 0.150 Uiso 1 1 calc R . .
C51 C 0.1997(4) 0.9914(4) 0.8412(3) 0.1059(12) Uani 1 1 d U . .
O9 O 0.1520(4) 0.9048(3) 0.8511(3) 0.1817(18) Uani 1 1 d . . .
C37 C 0.8702(3) 0.2643(3) 0.8950(3) 0.1114(14) Uani 1 1 d U . .
H37A H 0.8868 0.2093 0.8726 0.134 Uiso 1 1 calc R . .
H37B H 0.8547 0.2610 0.9542 0.134 Uiso 1 1 calc R . .
C56 C -0.0440(3) 0.7702(3) 0.6281(3) 0.1069(12) Uani 1 1 d . . .
H56 H -0.0304 0.7222 0.6481 0.128 Uiso 1 1 calc R . .
C58 C -0.1704(3) 0.8054(4) 0.5607(3) 0.1032(12) Uani 1 1 d U . .
H58 H -0.2419 0.7823 0.5332 0.124 Uiso 1 1 calc R . .
C39 C 0.4527(4) -0.1896(3) 0.8619(3) 0.1133(14) Uani 1 1 d . . .
H39A H 0.3993 -0.2034 0.8086 0.136 Uiso 1 1 calc R . .
H39B H 0.4604 -0.2519 0.8528 0.136 Uiso 1 1 calc R . .
C60 C 0.0175(3) 0.9407(3) 0.6124(3) 0.1076(12) Uani 1 1 d U . .
H60 H 0.0735 1.0110 0.6208 0.129 Uiso 1 1 calc R . .
C52 C 0.2574(4) 1.0937(4) 0.9168(3) 0.1269(16) Uani 1 1 d . . .
H52A H 0.2146 1.1264 0.9187 0.190 Uiso 1 1 calc R . .
H52B H 0.3262 1.1416 0.9073 0.190 Uiso 1 1 calc R . .
H52C H 0.2692 1.0802 0.9742 0.190 Uiso 1 1 calc R . .
C59 C -0.0886(4) 0.9078(4) 0.5727(3) 0.1149(13) Uani 1 1 d . . .
H59 H -0.1038 0.9558 0.5543 0.138 Uiso 1 1 calc R . .
C54 C 0.2258(3) 0.9371(4) 0.6118(3) 0.1141(14) Uani 1 1 d U . .
H54A H 0.2244 0.9949 0.5948 0.171 Uiso 1 1 calc R . .
H54B H 0.1977 0.8758 0.5576 0.171 Uiso 1 1 calc R . .
H54C H 0.2994 0.9609 0.6409 0.171 Uiso 1 1 calc R . .
C57 C -0.1478(4) 0.7386(4) 0.5882(3) 0.1183(14) Uani 1 1 d . . .
H57 H -0.2042 0.6685 0.5802 0.142 Uiso 1 1 calc R . .
C18 C 0.5549(4) 0.4268(4) 1.0771(3) 0.1142(14) Uani 1 1 d U . .
H18A H 0.4931 0.4217 1.0409 0.171 Uiso 1 1 calc R . .
H18B H 0.5460 0.4259 1.1378 0.171 Uiso 1 1 calc R . .
H18C H 0.5606 0.3665 1.0482 0.171 Uiso 1 1 calc R . .
C38 C 0.9626(3) 0.3691(4) 0.9066(4) 0.1284(16) Uani 1 1 d U . .
H38A H 0.9825 0.3700 0.8494 0.193 Uiso 1 1 calc R . .
H38B H 1.0226 0.3842 0.9534 0.193 Uiso 1 1 calc R . .
H38C H 0.9446 0.4231 0.9247 0.193 Uiso 1 1 calc R . .
C20 C 1.1352(4) 1.0515(3) 1.1780(3) 0.146(2) Uani 1 1 d . . .
H20A H 1.0884 1.0754 1.1974 0.219 Uiso 1 1 calc R . .
H20B H 1.1982 1.1106 1.1700 0.219 Uiso 1 1 calc R . .
H20C H 1.1576 1.0266 1.2241 0.219 Uiso 1 1 calc R . .
C40 C 0.4178(5) -0.1741(5) 0.9413(4) 0.154(2) Uani 1 1 d U . .
H40A H 0.4725 -0.1571 0.9943 0.230 Uiso 1 1 calc R . .
H40B H 0.3512 -0.2391 0.9365 0.230 Uiso 1 1 calc R . .
H40C H 0.4057 -0.1154 0.9478 0.230 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C22 1.370(3) . ?
O3 C27 1.416(3) . ?
O7 C42 1.364(3) . ?
O7 C47 1.406(3) . ?
O4 C24 1.370(3) . ?
O4 C29 1.418(3) . ?
O5 C32 1.372(3) . ?
O5 C37 1.416(4) . ?
O1 C12 1.363(3) . ?
O1 C17 1.424(3) . ?
O8 C44 1.370(3) . ?
O8 C49 1.403(3) . ?
C21 C26 1.379(3) . ?
C21 C22 1.415(3) . ?
C21 C3 1.540(3) . ?
C10 C3 1.539(3) . ?
C10 C7 1.539(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 C2 1.536(3) . ?
C3 C4 1.542(3) . ?
C41 C46 1.384(3) . ?
C41 C42 1.409(3) . ?
C41 C7 1.541(3) . ?
C22 C23 1.379(3) . ?
C7 C6 1.532(3) . ?
C7 C8 1.537(3) . ?
O10 C51 1.312(5) . ?
O10 C53 1.481(4) . ?
C5 C11 1.531(3) . ?
C5 C9 1.536(3) . ?
C5 C6 1.537(3) . ?
C5 C4 1.546(3) . ?
C1 C31 1.532(3) . ?
C1 C9 1.537(3) . ?
C1 C2 1.538(3) . ?
C1 C8 1.544(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C24 C25 1.365(3) . ?
C24 C23 1.385(3) . ?
C26 C25 1.395(3) . ?
C26 H26 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C46 C45 1.390(3) . ?
C46 H46 0.9300 . ?
C31 C36 1.384(3) . ?
C31 C32 1.407(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O2 C14 1.374(3) . ?
O2 C19 1.385(5) . ?
C23 H23 0.9300 . ?
C42 C43 1.383(3) . ?
C25 H25 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C16 1.376(4) . ?
C11 C12 1.417(3) . ?
C45 C44 1.369(4) . ?
C45 H45 0.9300 . ?
C44 C43 1.381(4) . ?
C36 C35 1.390(4) . ?
C36 H36 0.9300 . ?
C16 C15 1.404(4) . ?
C16 H16 0.9300 . ?
C43 H43 0.9300 . ?
C32 C33 1.385(4) . ?
C12 C13 1.380(4) . ?
C27 C28 1.492(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O6 C34 1.371(4) . ?
O6 C39 1.419(5) . ?
C35 C34 1.365(4) . ?
C35 H35 0.9300 . ?
C15 C14 1.383(4) . ?
C15 H15 0.9300 . ?
C47 C48 1.484(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C14 C13 1.372(4) . ?
C13 H13 0.9300 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9300 . ?
C29 C30 1.486(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C49 C50 1.509(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C55 C60 1.342(5) . ?
C55 C56 1.370(5) . ?
C55 C53 1.509(5) . ?
C17 C18 1.482(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C19 C20 1.526(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C53 C54 1.508(5) . ?
C53 H53 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 O9 1.186(5) . ?
C51 C52 1.460(6) . ?
C37 C38 1.434(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C56 C57 1.358(6) . ?
C56 H56 0.9300 . ?
C58 C57 1.321(6) . ?
C58 C59 1.355(6) . ?
C58 H58 0.9300 . ?
C39 C40 1.396(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C60 C59 1.382(6) . ?
C60 H60 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C59 H59 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O3 C27 119.42(17) . . ?
C42 O7 C47 120.11(18) . . ?
C24 O4 C29 118.4(2) . . ?
C32 O5 C37 119.8(2) . . ?
C12 O1 C17 121.1(2) . . ?
C44 O8 C49 119.0(2) . . ?
C26 C21 C22 115.29(19) . . ?
C26 C21 C3 122.43(18) . . ?
C22 C21 C3 122.28(19) . . ?
C3 C10 C7 110.89(16) . . ?
C3 C10 H10A 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C2 C3 C10 110.10(17) . . ?
C2 C3 C21 109.31(16) . . ?
C10 C3 C21 110.42(16) . . ?
C2 C3 C4 107.94(17) . . ?
C10 C3 C4 107.39(16) . . ?
C21 C3 C4 111.63(17) . . ?
C46 C41 C42 115.54(19) . . ?
C46 C41 C7 122.60(19) . . ?
C42 C41 C7 121.81(19) . . ?
O3 C22 C23 121.45(19) . . ?
O3 C22 C21 117.32(18) . . ?
C23 C22 C21 121.2(2) . . ?
C6 C7 C8 107.59(17) . . ?
C6 C7 C10 109.97(18) . . ?
C8 C7 C10 107.43(16) . . ?
C6 C7 C41 109.70(16) . . ?
C8 C7 C41 111.26(17) . . ?
C10 C7 C41 110.81(16) . . ?
C51 O10 C53 118.9(3) . . ?
C11 C5 C9 110.88(18) . . ?
C11 C5 C6 109.47(17) . . ?
C9 C5 C6 109.62(18) . . ?
C11 C5 C4 111.67(19) . . ?
C9 C5 C4 107.86(17) . . ?
C6 C5 C4 107.25(17) . . ?
C31 C1 C9 111.77(18) . . ?
C31 C1 C2 109.22(17) . . ?
C9 C1 C2 109.39(18) . . ?
C31 C1 C8 110.96(18) . . ?
C9 C1 C8 107.73(17) . . ?
C2 C1 C8 107.67(16) . . ?
C3 C2 C1 111.00(16) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C25 C24 O4 125.6(2) . . ?
C25 C24 C23 119.7(2) . . ?
O4 C24 C23 114.6(2) . . ?
C21 C26 C25 124.2(2) . . ?
C21 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C7 C6 C5 111.41(17) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C41 C46 C45 124.0(2) . . ?
C41 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
C36 C31 C32 115.0(2) . . ?
C36 C31 C1 122.3(2) . . ?
C32 C31 C1 122.6(2) . . ?
C3 C4 C5 112.70(18) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C7 C8 C1 113.08(17) . . ?
C7 C8 H8A 109.0 . . ?
C1 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C14 O2 C19 118.3(3) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
O7 C42 C43 121.4(2) . . ?
O7 C42 C41 117.32(19) . . ?
C43 C42 C41 121.2(2) . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C5 C9 C1 111.24(17) . . ?
C5 C9 H9A 109.4 . . ?
C1 C9 H9A 109.4 . . ?
C5 C9 H9B 109.4 . . ?
C1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C16 C11 C12 115.9(2) . . ?
C16 C11 C5 122.6(2) . . ?
C12 C11 C5 121.5(2) . . ?
C44 C45 C46 118.6(2) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C45 C44 O8 125.3(2) . . ?
C45 C44 C43 120.0(2) . . ?
O8 C44 C43 114.7(2) . . ?
C31 C36 C35 124.4(2) . . ?
C31 C36 H36 117.8 . . ?
C35 C36 H36 117.8 . . ?
C11 C16 C15 124.1(3) . . ?
C11 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
O5 C32 C33 121.1(2) . . ?
O5 C32 C31 117.9(2) . . ?
C33 C32 C31 120.9(3) . . ?
O1 C12 C13 121.7(2) . . ?
O1 C12 C11 117.2(2) . . ?
C13 C12 C11 121.1(3) . . ?
O3 C27 C28 107.5(2) . . ?
O3 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C34 O6 C39 120.3(3) . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
O7 C47 C48 107.4(2) . . ?
O7 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O7 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C13 C14 O2 114.8(3) . . ?
C13 C14 C15 120.6(2) . . ?
O2 C14 C15 124.5(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
O4 C29 C30 108.6(3) . . ?
O4 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O8 C49 C50 106.9(3) . . ?
O8 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O8 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C35 C34 O6 125.4(3) . . ?
C35 C34 C33 119.5(3) . . ?
O6 C34 C33 115.1(3) . . ?
C60 C55 C56 118.1(4) . . ?
C60 C55 C53 121.4(3) . . ?
C56 C55 C53 120.5(3) . . ?
O1 C17 C18 107.4(3) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C19 C20 108.5(4) . . ?
O2 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O2 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O10 C53 C55 110.1(3) . . ?
O10 C53 C54 104.9(3) . . ?
C55 C53 C54 112.6(3) . . ?
O10 C53 H53 109.7 . . ?
C55 C53 H53 109.7 . . ?
C54 C53 H53 109.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C51 O10 122.1(4) . . ?
O9 C51 C52 124.1(5) . . ?
O10 C51 C52 113.7(4) . . ?
O5 C37 C38 111.0(3) . . ?
O5 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O5 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C57 C58 C59 119.6(4) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C40 C39 O6 109.3(4) . . ?
C40 C39 H39A 109.8 . . ?
O6 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
O6 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C55 C60 C59 120.8(4) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C59 C60 119.7(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C57 C56 121.3(4) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C10 C3 C2 59.1(2) . . . . ?
C7 C10 C3 C21 179.86(17) . . . . ?
C7 C10 C3 C4 -58.2(2) . . . . ?
C26 C21 C3 C2 -120.3(2) . . . . ?
C22 C21 C3 C2 59.0(2) . . . . ?
C26 C21 C3 C10 118.5(2) . . . . ?
C22 C21 C3 C10 -62.2(2) . . . . ?
C26 C21 C3 C4 -0.9(3) . . . . ?
C22 C21 C3 C4 178.37(18) . . . . ?
C27 O3 C22 C23 -4.6(3) . . . . ?
C27 O3 C22 C21 175.0(2) . . . . ?
C26 C21 C22 O3 -178.06(18) . . . . ?
C3 C21 C22 O3 2.6(3) . . . . ?
C26 C21 C22 C23 1.5(3) . . . . ?
C3 C21 C22 C23 -177.85(19) . . . . ?
C3 C10 C7 C6 58.8(2) . . . . ?
C3 C10 C7 C8 -58.1(2) . . . . ?
C3 C10 C7 C41 -179.78(17) . . . . ?
C46 C41 C7 C6 -118.8(2) . . . . ?
C42 C41 C7 C6 58.6(3) . . . . ?
C46 C41 C7 C8 0.2(3) . . . . ?
C42 C41 C7 C8 177.56(19) . . . . ?
C46 C41 C7 C10 119.6(2) . . . . ?
C42 C41 C7 C10 -63.0(3) . . . . ?
C10 C3 C2 C1 -58.7(2) . . . . ?
C21 C3 C2 C1 179.86(17) . . . . ?
C4 C3 C2 C1 58.3(2) . . . . ?
C31 C1 C2 C3 177.89(17) . . . . ?
C9 C1 C2 C3 -59.5(2) . . . . ?
C8 C1 C2 C3 57.3(2) . . . . ?
C29 O4 C24 C25 -2.6(4) . . . . ?
C29 O4 C24 C23 177.6(2) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
C3 C21 C26 C25 178.8(2) . . . . ?
C8 C7 C6 C5 58.0(2) . . . . ?
C10 C7 C6 C5 -58.7(2) . . . . ?
C41 C7 C6 C5 179.15(17) . . . . ?
C11 C5 C6 C7 179.15(18) . . . . ?
C9 C5 C6 C7 -59.0(2) . . . . ?
C4 C5 C6 C7 57.8(2) . . . . ?
C42 C41 C46 C45 -1.2(3) . . . . ?
C7 C41 C46 C45 176.4(2) . . . . ?
C9 C1 C31 C36 125.0(2) . . . . ?
C2 C1 C31 C36 -113.8(2) . . . . ?
C8 C1 C31 C36 4.7(3) . . . . ?
C9 C1 C31 C32 -57.2(3) . . . . ?
C2 C1 C31 C32 63.9(3) . . . . ?
C8 C1 C31 C32 -177.5(2) . . . . ?
C2 C3 C4 C5 -58.6(2) . . . . ?
C10 C3 C4 C5 60.1(2) . . . . ?
C21 C3 C4 C5 -178.78(16) . . . . ?
C11 C5 C4 C3 -179.59(16) . . . . ?
C9 C5 C4 C3 58.3(2) . . . . ?
C6 C5 C4 C3 -59.7(2) . . . . ?
C6 C7 C8 C1 -58.9(2) . . . . ?
C10 C7 C8 C1 59.5(2) . . . . ?
C41 C7 C8 C1 -179.05(16) . . . . ?
C31 C1 C8 C7 -178.68(17) . . . . ?
C9 C1 C8 C7 58.7(2) . . . . ?
C2 C1 C8 C7 -59.2(2) . . . . ?
O3 C22 C23 C24 178.1(2) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C25 C24 C23 C22 0.3(4) . . . . ?
O4 C24 C23 C22 -179.9(2) . . . . ?
C47 O7 C42 C43 4.5(3) . . . . ?
C47 O7 C42 C41 -175.2(2) . . . . ?
C46 C41 C42 O7 -178.58(19) . . . . ?
C7 C41 C42 O7 3.9(3) . . . . ?
C46 C41 C42 C43 1.8(3) . . . . ?
C7 C41 C42 C43 -175.8(2) . . . . ?
O4 C24 C25 C26 -179.1(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C21 C26 C25 C24 -0.5(3) . . . . ?
C11 C5 C9 C1 179.62(17) . . . . ?
C6 C5 C9 C1 58.6(2) . . . . ?
C4 C5 C9 C1 -57.8(2) . . . . ?
C31 C1 C9 C5 -179.54(17) . . . . ?
C2 C1 C9 C5 59.4(2) . . . . ?
C8 C1 C9 C5 -57.4(2) . . . . ?
C9 C5 C11 C16 123.2(2) . . . . ?
C6 C5 C11 C16 -115.8(2) . . . . ?
C4 C5 C11 C16 2.9(3) . . . . ?
C9 C5 C11 C12 -57.5(3) . . . . ?
C6 C5 C11 C12 63.6(3) . . . . ?
C4 C5 C11 C12 -177.80(19) . . . . ?
C41 C46 C45 C44 -0.1(4) . . . . ?
C46 C45 C44 O8 -178.9(2) . . . . ?
C46 C45 C44 C43 0.7(4) . . . . ?
C49 O8 C44 C45 -8.0(4) . . . . ?
C49 O8 C44 C43 172.4(3) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
C1 C31 C36 C35 176.7(2) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C5 C11 C16 C15 179.4(2) . . . . ?
C45 C44 C43 C42 -0.1(4) . . . . ?
O8 C44 C43 C42 179.5(2) . . . . ?
O7 C42 C43 C44 179.2(2) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C37 O5 C32 C33 -30.5(4) . . . . ?
C37 O5 C32 C31 151.8(3) . . . . ?
C36 C31 C32 O5 179.6(2) . . . . ?
C1 C31 C32 O5 1.7(3) . . . . ?
C36 C31 C32 C33 1.9(4) . . . . ?
C1 C31 C32 C33 -176.1(2) . . . . ?
C17 O1 C12 C13 -17.4(4) . . . . ?
C17 O1 C12 C11 164.3(3) . . . . ?
C16 C11 C12 O1 178.1(2) . . . . ?
C5 C11 C12 O1 -1.3(3) . . . . ?
C16 C11 C12 C13 -0.3(4) . . . . ?
C5 C11 C12 C13 -179.7(2) . . . . ?
C22 O3 C27 C28 -175.1(2) . . . . ?
C31 C36 C35 C34 -0.4(4) . . . . ?
C11 C16 C15 C14 0.4(4) . . . . ?
C42 O7 C47 C48 177.1(2) . . . . ?
C19 O2 C14 C13 -177.2(3) . . . . ?
C19 O2 C14 C15 3.9(4) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C16 C15 C14 O2 178.4(3) . . . . ?
O2 C14 C13 C12 -178.9(3) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
O1 C12 C13 C14 -178.0(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
O5 C32 C33 C34 -178.7(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C24 O4 C29 C30 -176.8(3) . . . . ?
C44 O8 C49 C50 -179.0(3) . . . . ?
C36 C35 C34 O6 -177.9(3) . . . . ?
C36 C35 C34 C33 1.3(5) . . . . ?
C39 O6 C34 C35 5.3(6) . . . . ?
C39 O6 C34 C33 -174.0(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C32 C33 C34 O6 178.6(3) . . . . ?
C12 O1 C17 C18 -172.6(3) . . . . ?
C14 O2 C19 C20 -179.1(3) . . . . ?
C51 O10 C53 C55 86.9(4) . . . . ?
C51 O10 C53 C54 -151.8(4) . . . . ?
C60 C55 C53 O10 57.5(5) . . . . ?
C56 C55 C53 O10 -123.8(4) . . . . ?
C60 C55 C53 C54 -59.1(5) . . . . ?
C56 C55 C53 C54 119.6(4) . . . . ?
C53 O10 C51 O9 2.4(7) . . . . ?
C53 O10 C51 C52 179.1(3) . . . . ?
C32 O5 C37 C38 -162.2(4) . . . . ?
C60 C55 C56 C57 2.4(6) . . . . ?
C53 C55 C56 C57 -176.3(4) . . . . ?
C34 O6 C39 C40 -85.1(5) . . . . ?
C56 C55 C60 C59 -1.8(6) . . . . ?
C53 C55 C60 C59 176.9(4) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C55 C60 C59 C58 0.2(7) . . . . ?
C59 C58 C57 C56 -0.4(7) . . . . ?
C55 C56 C57 C58 -1.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_2105193_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2126637'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 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         ?
_chemical_formula_sum            'C104 H133 O18'
_chemical_formula_weight         1671.10

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.490(7)
_cell_length_b                   14.479(7)
_cell_length_c                   15.489(7)
_cell_angle_alpha                81.001(6)
_cell_angle_beta                 66.274(5)
_cell_angle_gamma                62.645(5)
_cell_volume                     2641(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8472
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             901
_exptl_transmission_factor_min   0.97
_exptl_transmission_factor_max   0.99
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27919
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11454
_reflns_number_gt                6877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_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-2014/7 (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)+(0.1837P)²+1.4072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11454
_refine_ls_number_parameters     642
_refine_ls_number_restraints     569
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.3339
_refine_ls_wR_factor_gt          0.3007
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O3 O 0.16121(17) 0.86665(19) 0.52739(15) 0.0593(6) Uani 1 1 d . U . . .
O1 O 0.2777(2) 1.03316(17) 0.16309(18) 0.0635(6) Uani 1 1 d . U . . .
O5 O 0.5091(2) 0.47158(16) 0.36482(17) 0.0619(6) Uani 1 1 d . U . . .
O7 O 0.5840(2) 0.6399(2) 0.00690(15) 0.0656(6) Uani 1 1 d . U . . .
O4 O 0.3029(2) 0.9731(2) 0.70010(18) 0.0754(7) Uani 1 1 d . U . . .
O8 O 0.9476(2) 0.6187(2) -0.07966(19) 0.0796(8) Uani 1 1 d . U . . .
C21 C 0.3489(2) 0.84687(19) 0.45119(19) 0.0401(6) Uani 1 1 d . U . . .
C1 C 0.2900(2) 0.8329(2) 0.22951(19) 0.0407(6) Uani 1 1 d . U . . .
C41 C 0.6188(2) 0.6996(2) 0.1189(2) 0.0457(6) Uani 1 1 d . U . . .
C3 C 0.4992(2) 0.7262(2) 0.19232(18) 0.0410(6) Uani 1 1 d . U . . .
C2 C 0.4094(2) 0.8056(2) 0.15475(19) 0.0426(6) Uani 1 1 d . U . . .
H2A H 0.4177 0.7768 0.0981 0.051 Uiso 1 1 calc R U . . .
H2B H 0.4200 0.8684 0.1384 0.051 Uiso 1 1 calc R U . . .
O2 O -0.0462(2) 1.1340(2) 0.0950(2) 0.0910(9) Uani 1 1 d . U . . .
C7 C 0.3634(2) 0.80034(19) 0.36068(18) 0.0381(6) Uani 1 1 d . U . . .
C5 C 0.3652(2) 0.6493(2) 0.29430(19) 0.0421(6) Uani 1 1 d . U . . .
O6 O 0.3323(3) 0.2622(2) 0.3829(3) 0.0954(9) Uani 1 1 d . U . . .
C10 C 0.4806(2) 0.7734(2) 0.28407(19) 0.0415(6) Uani 1 1 d . U . . .
H10A H 0.5365 0.7243 0.3087 0.050 Uiso 1 1 calc R U . . .
H10B H 0.4918 0.8361 0.2693 0.050 Uiso 1 1 calc R U . . .
C6H C 0.3496(2) 0.69855(19) 0.38364(18) 0.0409(6) Uani 1 1 d . U . . .
H6HA H 0.4045 0.6497 0.4093 0.049 Uiso 1 1 calc R U . . .
H6HB H 0.2755 0.7132 0.4310 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2472(2) 0.8789(2) 0.5319(2) 0.0456(6) Uani 1 1 d . U . . .
C31 C 0.3508(3) 0.5477(2) 0.3205(2) 0.0470(7) Uani 1 1 d . U . . .
C8 C 0.2765(2) 0.87860(19) 0.32022(19) 0.0403(6) Uani 1 1 d . U . . .
H8A H 0.2859 0.9421 0.3058 0.048 Uiso 1 1 calc R U . . .
H8B H 0.2015 0.8958 0.3670 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4827(2) 0.6260(2) 0.21791(19) 0.0438(6) Uani 1 1 d . U . . .
H4A H 0.5397 0.5758 0.2409 0.053 Uiso 1 1 calc R U . . .
H4B H 0.4914 0.5957 0.1619 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2003(2) 0.9122(2) 0.1923(2) 0.0446(6) Uani 1 1 d . U . . .
C26 C 0.4349(2) 0.8579(2) 0.4595(2) 0.0469(6) Uani 1 1 d . U . . .
H26 H 0.5028 0.8371 0.4081 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4263(3) 0.8982(2) 0.5402(2) 0.0535(7) Uani 1 1 d . U . . .
H25 H 0.4868 0.9035 0.5426 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6592(3) 0.6542(2) 0.0289(2) 0.0518(7) Uani 1 1 d . U . . .
C32 C 0.4272(3) 0.4608(2) 0.3527(2) 0.0552(8) Uani 1 1 d . U . . .
C24 C 0.3252(3) 0.9300(2) 0.6162(2) 0.0538(7) Uani 1 1 d . U . . .
C12 C 0.1969(3) 1.0103(2) 0.1595(2) 0.0528(7) Uani 1 1 d . U . . .
C9 C 0.2769(2) 0.7305(2) 0.2561(2) 0.0446(6) Uani 1 1 d . U . . .
H9A H 0.2026 0.7463 0.3036 0.054 Uiso 1 1 calc R U . . .
H9B H 0.2833 0.7009 0.2008 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7689(3) 0.6280(3) -0.0340(2) 0.0612(9) Uani 1 1 d . U . . .
H43 H 0.7933 0.5978 -0.0927 0.073 Uiso 1 1 calc R U . . .
C36 C 0.2654(3) 0.5356(3) 0.3128(2) 0.0574(8) Uani 1 1 d . U . . .
H36 H 0.2136 0.5914 0.2926 0.069 Uiso 1 1 calc R U . . .
C46 C 0.6955(3) 0.7165(2) 0.1377(2) 0.0556(8) Uani 1 1 d . U . . .
H46 H 0.6720 0.7467 0.1961 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2366(3) 0.9206(2) 0.6122(2) 0.0540(7) Uani 1 1 d . U . . .
H23 H 0.1689 0.9423 0.6639 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8417(3) 0.6458(3) -0.0113(2) 0.0612(9) Uani 1 1 d . U . . .
C15 C 0.0315(3) 0.9639(3) 0.1585(2) 0.0607(8) Uani 1 1 d . U . . .
H15 H -0.0235 0.9474 0.1587 0.073 Uiso 1 1 calc R U . . .
C34 C 0.3313(3) 0.3593(3) 0.3622(3) 0.0696(9) Uani 1 1 d . U . . .
C14 C 0.0315(3) 1.0581(3) 0.1273(3) 0.0643(9) Uani 1 1 d . U . . .
C45 C 0.8057(3) 0.6917(3) 0.0753(3) 0.0630(9) Uani 1 1 d . U . . .
H45 H 0.8534 0.7056 0.0916 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1141(3) 1.0810(3) 0.1281(3) 0.0633(9) Uani 1 1 d . U . . .
H13 H 0.1138 1.1449 0.1072 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1156(3) 0.8937(3) 0.1899(2) 0.0540(7) Uani 1 1 d . U . . .
H16 H 0.1149 0.8302 0.2107 0.065 Uiso 1 1 calc R U . . .
C35 C 0.2529(3) 0.4427(3) 0.3341(3) 0.0690(9) Uani 1 1 d . U . . .
H35 H 0.1934 0.4377 0.3294 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4159(3) 0.3683(3) 0.3723(3) 0.0658(9) Uani 1 1 d . U . . .
H33 H 0.4670 0.3119 0.3926 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0635(3) 0.8847(4) 0.6106(3) 0.0775(11) Uani 1 1 d . U . . .
H27A H 0.0234 0.9577 0.6298 0.093 Uiso 1 1 calc R U . . .
H27B H 0.0841 0.8444 0.6617 0.093 Uiso 1 1 calc R U . . .
C37 C 0.5988(3) 0.3843(3) 0.3823(3) 0.0740(10) Uani 1 1 d . U . . .
H37A H 0.6393 0.3329 0.3309 0.089 Uiso 1 1 calc R U . . .
H37B H 0.5698 0.3524 0.4402 0.089 Uiso 1 1 calc R U . . .
C47 C 0.6142(4) 0.6008(4) -0.0839(3) 0.0820(12) Uani 1 1 d . U . . .
H47A H 0.6658 0.5274 -0.0911 0.098 Uiso 1 1 calc R U . . .
H47B H 0.6503 0.6377 -0.1326 0.098 Uiso 1 1 calc R U . . .
C38 C 0.6750(3) 0.4219(3) 0.3905(3) 0.0797(11) Uani 1 1 d . U . . .
H38A H 0.7382 0.3638 0.3994 0.120 Uiso 1 1 calc R U . . .
H38B H 0.6352 0.4700 0.4436 0.120 Uiso 1 1 calc R U . . .
H38C H 0.7006 0.4560 0.3340 0.120 Uiso 1 1 calc R U . . .
C17 C 0.2955(4) 1.1179(3) 0.1132(4) 0.0880(13) Uani 1 1 d . U . . .
H17A H 0.2327 1.1831 0.1429 0.106 Uiso 1 1 calc R U . . .
H17B H 0.3026 1.1147 0.0486 0.106 Uiso 1 1 calc R U . . .
C49 C 1.0313(3) 0.6239(3) -0.0548(3) 0.0843(12) Uani 1 1 d . U . . .
H49A H 1.0420 0.5792 -0.0026 0.101 Uiso 1 1 calc R U . . .
H49B H 1.0072 0.6946 -0.0357 0.101 Uiso 1 1 calc R U . . .
C28 C -0.0086(4) 0.8522(5) 0.5879(4) 0.1109(18) Uani 1 1 d . U . . .
H28A H -0.0298 0.8937 0.5382 0.166 Uiso 1 1 calc R U . . .
H28B H -0.0747 0.8621 0.6430 0.166 Uiso 1 1 calc R U . . .
H28C H 0.0324 0.7802 0.5678 0.166 Uiso 1 1 calc R U . . .
C29 C 0.3917(4) 0.9698(4) 0.7178(4) 0.1002(15) Uani 1 1 d . U . . .
H29A H 0.4226 1.0141 0.6753 0.120 Uiso 1 1 calc R U . . .
H29B H 0.4508 0.8993 0.7093 0.120 Uiso 1 1 calc R U . . .
C18 C 0.4005(4) 1.1108(4) 0.1150(5) 0.1086(18) Uani 1 1 d . U . . .
H18A H 0.4627 1.0479 0.0821 0.163 Uiso 1 1 calc R U . . .
H18B H 0.3941 1.1102 0.1792 0.163 Uiso 1 1 calc R U . . .
H18C H 0.4124 1.1696 0.0847 0.163 Uiso 1 1 calc R U . . .
C48 C 0.5075(4) 0.6172(5) -0.0920(3) 0.1059(17) Uani 1 1 d . U . . .
H48A H 0.4571 0.6900 -0.0842 0.159 Uiso 1 1 calc R U . . .
H48B H 0.4730 0.5797 -0.0438 0.159 Uiso 1 1 calc R U . . .
H48C H 0.5245 0.5922 -0.1529 0.159 Uiso 1 1 calc R U . . .
C19 C -0.1327(4) 1.1171(4) 0.0934(4) 0.1012(15) Uani 1 1 d . U . . .
H19A H -0.1772 1.1057 0.1566 0.121 Uiso 1 1 calc R U . . .
H19B H -0.1023 1.0563 0.0537 0.121 Uiso 1 1 calc R U . . .
C50 C 1.1382(4) 0.5892(4) -0.1394(4) 0.122(2) Uani 1 1 d . U . . .
H50A H 1.1525 0.5261 -0.1661 0.183 Uiso 1 1 calc R U . . .
H50B H 1.1988 0.5768 -0.1212 0.183 Uiso 1 1 calc R U . . .
H50C H 1.1320 0.6422 -0.1854 0.183 Uiso 1 1 calc R U . . .
C30 C 0.3428(5) 1.0088(5) 0.8201(4) 0.130(2) Uani 1 1 d . U . . .
H30A H 0.4002 1.0105 0.8350 0.195 Uiso 1 1 calc R U . . .
H30B H 0.3150 0.9628 0.8614 0.195 Uiso 1 1 calc R U . . .
H30C H 0.2825 1.0775 0.8279 0.195 Uiso 1 1 calc R U . . .
C39 C 0.2453(5) 0.2471(4) 0.3842(5) 0.1203(18) Uani 1 1 d . U . . .
H39A H 0.2411 0.2576 0.3222 0.144 Uiso 1 1 calc R U . . .
H39B H 0.1748 0.2954 0.4291 0.144 Uiso 1 1 calc R U . . .
C40 C 0.2687(6) 0.1353(4) 0.4131(6) 0.149(3) Uani 1 1 d . U . . .
H40A H 0.3468 0.0904 0.3812 0.223 Uiso 1 1 calc R U . . .
H40B H 0.2243 0.1140 0.3962 0.223 Uiso 1 1 calc R U . . .
H40C H 0.2497 0.1312 0.4800 0.223 Uiso 1 1 calc R U . . .
C20 C -0.2051(5) 1.2140(5) 0.0540(6) 0.152(3) Uani 1 1 d . U . . .
H20A H -0.1575 1.2363 0.0009 0.228 Uiso 1 1 calc R U . . .
H20B H -0.2518 1.2686 0.1020 0.228 Uiso 1 1 calc R U . . .
H20C H -0.2513 1.1980 0.0344 0.228 Uiso 1 1 calc R U . . .
C1_1 C 0.1118(12) 1.3557(9) 0.6956(11) 0.095(3) Uani 0.344(4) 1 d D U P A 1
C2_1 C -0.0022(14) 1.3848(18) 0.7700(16) 0.150(6) Uani 0.344(4) 1 d D U P A 1
H2A_1 H -0.0510 1.4553 0.7624 0.225 Uiso 0.344(4) 1 calc R U P A 1
H2B_1 H 0.0020 1.3788 0.8311 0.225 Uiso 0.344(4) 1 calc R U P A 1
H2C_1 H -0.0312 1.3391 0.7646 0.225 Uiso 0.344(4) 1 calc R U P A 1
C3_1 C 0.1720(12) 1.2406(9) 0.6987(11) 0.092(3) Uani 0.344(4) 1 d D U P A 1
C4_1 C 0.1643(16) 1.4118(15) 0.6420(14) 0.138(5) Uani 0.344(4) 1 d D U P A 1
H4A_1 H 0.2405 1.3791 0.6053 0.166 Uiso 0.344(4) 1 calc R U P A 1
H4B_1 H 0.1247 1.4837 0.6414 0.166 Uiso 0.344(4) 1 calc R U P A 1
O1_1 O 0.1300(9) 1.1816(8) 0.7297(9) 0.111(3) Uani 0.344(4) 1 d D U P A 1
O2_1 O 0.2710(9) 1.2059(8) 0.6617(8) 0.110(3) Uani 0.344(4) 1 d D U P A 1
C1_2 C 0.112(2) 1.326(2) 0.683(2) 0.103(5) Uani 0.156(4) 1 d D U P A 2
C2_2 C 0.215(2) 1.341(3) 0.627(2) 0.108(6) Uani 0.156(4) 1 d D U P A 2
H2A_2 H 0.2802 1.2749 0.6162 0.161 Uiso 0.156(4) 1 calc R U P A 2
H2B_2 H 0.2199 1.3878 0.6601 0.161 Uiso 0.156(4) 1 calc R U P A 2
H2C_2 H 0.2122 1.3689 0.5668 0.161 Uiso 0.156(4) 1 calc R U P A 2
C3_2 C 0.034(2) 1.421(2) 0.747(2) 0.102(5) Uani 0.156(4) 1 d D U P A 2
C4_2 C 0.088(3) 1.247(2) 0.684(3) 0.122(8) Uani 0.156(4) 1 d D U P A 2
H4A_2 H 0.1412 1.1891 0.6438 0.146 Uiso 0.156(4) 1 calc R U P A 2
H4B_2 H 0.0189 1.2504 0.7238 0.146 Uiso 0.156(4) 1 calc R U P A 2
O1_2 O 0.0602(18) 1.4849(17) 0.7558(17) 0.116(6) Uani 0.156(4) 1 d D U P A 2
O2_2 O -0.046(2) 1.415(2) 0.807(2) 0.148(8) Uani 0.156(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C22 1.366(3) . ?
O3 C27 1.425(4) . ?
O1 C12 1.379(4) . ?
O1 C17 1.414(4) . ?
O5 C32 1.351(4) . ?
O5 C37 1.424(4) . ?
O7 C42 1.370(4) . ?
O7 C47 1.420(4) . ?
O4 C24 1.384(4) . ?
O4 C29 1.399(5) . ?
O8 C44 1.378(4) . ?
O8 C49 1.447(5) . ?
C21 C26 1.383(4) . ?
C21 C22 1.422(4) . ?
C21 C7 1.546(4) . ?
C1 C11 1.537(4) . ?
C1 C2 1.547(4) . ?
C1 C8 1.549(4) . ?
C1 C9 1.552(4) . ?
C41 C46 1.382(4) . ?
C41 C42 1.412(4) . ?
C41 C3 1.544(4) . ?
C3 C2 1.543(4) . ?
C3 C4 1.543(4) . ?
C3 C10 1.545(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O2 C14 1.368(4) . ?
O2 C19 1.394(5) . ?
C7 C10 1.536(4) . ?
C7 C8 1.538(4) . ?
C7 C6H 1.546(3) . ?
C5 C9 1.542(4) . ?
C5 C6H 1.543(4) . ?
C5 C4 1.546(4) . ?
C5 C31 1.549(4) . ?
O6 C39 1.367(5) . ?
O6 C34 1.387(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6H H6HA 0.9700 . ?
C6H H6HB 0.9700 . ?
C22 C23 1.390(4) . ?
C31 C36 1.379(4) . ?
C31 C32 1.423(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 C16 1.385(4) . ?
C11 C12 1.417(4) . ?
C26 C25 1.398(4) . ?
C26 H26 0.9300 . ?
C25 C24 1.380(4) . ?
C25 H25 0.9300 . ?
C42 C43 1.391(4) . ?
C32 C33 1.395(4) . ?
C24 C23 1.377(4) . ?
C12 C13 1.382(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C43 C44 1.371(5) . ?
C43 H43 0.9300 . ?
C36 C35 1.410(5) . ?
C36 H36 0.9300 . ?
C46 C45 1.397(4) . ?
C46 H46 0.9300 . ?
C23 H23 0.9300 . ?
C44 C45 1.383(5) . ?
C15 C14 1.374(5) . ?
C15 C16 1.393(5) . ?
C15 H15 0.9300 . ?
C34 C33 1.361(5) . ?
C34 C35 1.382(5) . ?
C14 C13 1.385(5) . ?
C45 H45 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C27 C28 1.494(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C37 C38 1.488(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C47 C48 1.507(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C17 C18 1.488(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C49 C50 1.492(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.528(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C19 C20 1.528(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C39 C40 1.525(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1_1 C4_1 1.332(8) . ?
C1_1 C3_1 1.489(8) . ?
C1_1 C2_1 1.489(8) . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C3_1 O2_1 1.186(16) . ?
C3_1 O1_1 1.200(15) . ?
C4_1 H4A_1 0.9300 . ?
C4_1 H4B_1 0.9300 . ?
C1_2 C4_2 1.334(8) . ?
C1_2 C2_2 1.492(8) . ?
C1_2 C3_2 1.494(8) . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 O2_2 1.195(18) . ?
C3_2 O1_2 1.199(17) . ?
C4_2 H4A_2 0.9300 . ?
C4_2 H4B_2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O3 C27 119.2(2) . . ?
C12 O1 C17 120.1(3) . . ?
C32 O5 C37 121.2(3) . . ?
C42 O7 C47 120.7(3) . . ?
C24 O4 C29 119.1(3) . . ?
C44 O8 C49 118.2(3) . . ?
C26 C21 C22 115.7(2) . . ?
C26 C21 C7 122.1(2) . . ?
C22 C21 C7 122.2(2) . . ?
C11 C1 C2 111.0(2) . . ?
C11 C1 C8 109.4(2) . . ?
C2 C1 C8 109.6(2) . . ?
C11 C1 C9 111.4(2) . . ?
C2 C1 C9 108.1(2) . . ?
C8 C1 C9 107.2(2) . . ?
C46 C41 C42 115.0(3) . . ?
C46 C41 C3 122.1(3) . . ?
C42 C41 C3 122.9(3) . . ?
C2 C3 C4 109.5(2) . . ?
C2 C3 C41 111.5(2) . . ?
C4 C3 C41 109.6(2) . . ?
C2 C3 C10 107.8(2) . . ?
C4 C3 C10 107.6(2) . . ?
C41 C3 C10 110.8(2) . . ?
C3 C2 C1 110.9(2) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C14 O2 C19 119.1(4) . . ?
C10 C7 C8 107.9(2) . . ?
C10 C7 C6H 107.4(2) . . ?
C8 C7 C6H 110.0(2) . . ?
C10 C7 C21 111.5(2) . . ?
C8 C7 C21 110.3(2) . . ?
C6H C7 C21 109.6(2) . . ?
C9 C5 C6H 107.2(2) . . ?
C9 C5 C4 108.1(2) . . ?
C6H C5 C4 110.1(2) . . ?
C9 C5 C31 112.1(2) . . ?
C6H C5 C31 109.1(2) . . ?
C4 C5 C31 110.2(2) . . ?
C39 O6 C34 119.4(4) . . ?
C7 C10 C3 113.4(2) . . ?
C7 C10 H10A 108.9 . . ?
C3 C10 H10A 108.9 . . ?
C7 C10 H10B 108.9 . . ?
C3 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C5 C6H C7 110.8(2) . . ?
C5 C6H H6HA 109.5 . . ?
C7 C6H H6HA 109.5 . . ?
C5 C6H H6HB 109.5 . . ?
C7 C6H H6HB 109.5 . . ?
H6HA C6H H6HB 108.1 . . ?
O3 C22 C23 121.7(3) . . ?
O3 C22 C21 117.5(2) . . ?
C23 C22 C21 120.9(3) . . ?
C36 C31 C32 116.4(3) . . ?
C36 C31 C5 122.4(3) . . ?
C32 C31 C5 121.2(3) . . ?
C7 C8 C1 110.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C3 C4 C5 110.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C16 C11 C12 115.0(3) . . ?
C16 C11 C1 122.5(3) . . ?
C12 C11 C1 122.6(3) . . ?
C21 C26 C25 124.2(3) . . ?
C21 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C24 C25 C26 117.9(3) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
O7 C42 C43 122.4(3) . . ?
O7 C42 C41 116.4(3) . . ?
C43 C42 C41 121.2(3) . . ?
O5 C32 C33 121.6(3) . . ?
O5 C32 C31 117.9(3) . . ?
C33 C32 C31 120.5(3) . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 O4 114.7(3) . . ?
C25 C24 O4 124.8(3) . . ?
O1 C12 C13 121.6(3) . . ?
O1 C12 C11 117.0(2) . . ?
C13 C12 C11 121.4(3) . . ?
C5 C9 C1 112.8(2) . . ?
C5 C9 H9A 109.0 . . ?
C1 C9 H9A 109.0 . . ?
C5 C9 H9B 109.0 . . ?
C1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C31 C36 C35 123.0(3) . . ?
C31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C41 C46 C45 124.8(3) . . ?
C41 C46 H46 117.6 . . ?
C45 C46 H46 117.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C43 C44 O8 116.4(3) . . ?
C43 C44 C45 119.7(3) . . ?
O8 C44 C45 123.8(3) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 O6 114.2(3) . . ?
C35 C34 O6 125.2(4) . . ?
O2 C14 C15 124.5(3) . . ?
O2 C14 C13 115.9(3) . . ?
C15 C14 C13 119.6(3) . . ?
C44 C45 C46 118.0(3) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C11 C16 C15 124.5(3) . . ?
C11 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O3 C27 C28 107.3(3) . . ?
O3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
O5 C37 C38 107.9(3) . . ?
O5 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O5 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O7 C47 C48 107.0(3) . . ?
O7 C47 H47A 110.3 . . ?
C48 C47 H47A 110.3 . . ?
O7 C47 H47B 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C17 C18 107.6(3) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O8 C49 C50 107.9(4) . . ?
O8 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O8 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C30 106.3(4) . . ?
O4 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O4 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C19 C20 107.2(5) . . ?
O2 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O2 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C39 C40 106.6(4) . . ?
O6 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O6 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4_1 C1_1 C3_1 121.8(15) . . ?
C4_1 C1_1 C2_1 132.7(15) . . ?
C3_1 C1_1 C2_1 105.1(13) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
O2_1 C3_1 O1_1 118.8(12) . . ?
O2_1 C3_1 C1_1 114.5(14) . . ?
O1_1 C3_1 C1_1 126.6(14) . . ?
C1_1 C4_1 H4A_1 120.0 . . ?
C1_1 C4_1 H4B_1 120.0 . . ?
H4A_1 C4_1 H4B_1 120.0 . . ?
C4_2 C1_2 C2_2 130.8(18) . . ?
C4_2 C1_2 C3_2 123.6(18) . . ?
C2_2 C1_2 C3_2 105.6(15) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
O2_2 C3_2 O1_2 118.7(19) . . ?
O2_2 C3_2 C1_2 114.4(18) . . ?
O1_2 C3_2 C1_2 123.8(18) . . ?
C1_2 C4_2 H4A_2 120.0 . . ?
C1_2 C4_2 H4B_2 120.0 . . ?
H4A_2 C4_2 H4B_2 120.0 . . ?

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
C46 C41 C3 C2 120.8(3) . . . . ?
C42 C41 C3 C2 -60.7(3) . . . . ?
C46 C41 C3 C4 -117.8(3) . . . . ?
C42 C41 C3 C4 60.7(3) . . . . ?
C46 C41 C3 C10 0.7(4) . . . . ?
C42 C41 C3 C10 179.2(2) . . . . ?
C4 C3 C2 C1 59.4(3) . . . . ?
C41 C3 C2 C1 -179.1(2) . . . . ?
C10 C3 C2 C1 -57.3(3) . . . . ?
C11 C1 C2 C3 179.9(2) . . . . ?
C8 C1 C2 C3 59.0(3) . . . . ?
C9 C1 C2 C3 -57.6(3) . . . . ?
C26 C21 C7 C10 -2.0(3) . . . . ?
C22 C21 C7 C10 179.4(2) . . . . ?
C26 C21 C7 C8 -121.9(3) . . . . ?
C22 C21 C7 C8 59.5(3) . . . . ?
C26 C21 C7 C6H 116.8(3) . . . . ?
C22 C21 C7 C6H -61.7(3) . . . . ?
C8 C7 C10 C3 -58.9(3) . . . . ?
C6H C7 C10 C3 59.7(3) . . . . ?
C21 C7 C10 C3 179.8(2) . . . . ?
C2 C3 C10 C7 58.6(3) . . . . ?
C4 C3 C10 C7 -59.5(3) . . . . ?
C41 C3 C10 C7 -179.2(2) . . . . ?
C9 C5 C6H C7 -58.5(3) . . . . ?
C4 C5 C6H C7 58.8(3) . . . . ?
C31 C5 C6H C7 179.9(2) . . . . ?
C10 C7 C6H C5 -57.9(3) . . . . ?
C8 C7 C6H C5 59.3(3) . . . . ?
C21 C7 C6H C5 -179.2(2) . . . . ?
C27 O3 C22 C23 -8.0(5) . . . . ?
C27 O3 C22 C21 171.7(3) . . . . ?
C26 C21 C22 O3 -178.3(2) . . . . ?
C7 C21 C22 O3 0.4(4) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
C7 C21 C22 C23 -179.9(3) . . . . ?
C9 C5 C31 C36 -2.2(4) . . . . ?
C6H C5 C31 C36 116.3(3) . . . . ?
C4 C5 C31 C36 -122.7(3) . . . . ?
C9 C5 C31 C32 176.9(2) . . . . ?
C6H C5 C31 C32 -64.6(3) . . . . ?
C4 C5 C31 C32 56.4(3) . . . . ?
C10 C7 C8 C1 58.0(3) . . . . ?
C6H C7 C8 C1 -58.9(3) . . . . ?
C21 C7 C8 C1 -179.9(2) . . . . ?
C11 C1 C8 C7 178.8(2) . . . . ?
C2 C1 C8 C7 -59.3(3) . . . . ?
C9 C1 C8 C7 57.9(3) . . . . ?
C2 C3 C4 C5 -59.7(3) . . . . ?
C41 C3 C4 C5 177.7(2) . . . . ?
C10 C3 C4 C5 57.3(3) . . . . ?
C9 C5 C4 C3 58.2(3) . . . . ?
C6H C5 C4 C3 -58.6(3) . . . . ?
C31 C5 C4 C3 -179.0(2) . . . . ?
C2 C1 C11 C16 124.4(3) . . . . ?
C8 C1 C11 C16 -114.5(3) . . . . ?
C9 C1 C11 C16 3.9(4) . . . . ?
C2 C1 C11 C12 -56.7(3) . . . . ?
C8 C1 C11 C12 64.3(3) . . . . ?
C9 C1 C11 C12 -177.3(3) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C7 C21 C26 C25 -179.2(3) . . . . ?
C21 C26 C25 C24 -0.6(5) . . . . ?
C47 O7 C42 C43 -2.6(5) . . . . ?
C47 O7 C42 C41 176.1(3) . . . . ?
C46 C41 C42 O7 -177.8(3) . . . . ?
C3 C41 C42 O7 3.7(4) . . . . ?
C46 C41 C42 C43 0.9(4) . . . . ?
C3 C41 C42 C43 -177.7(3) . . . . ?
C37 O5 C32 C33 10.9(5) . . . . ?
C37 O5 C32 C31 -170.0(3) . . . . ?
C36 C31 C32 O5 -177.3(3) . . . . ?
C5 C31 C32 O5 3.6(4) . . . . ?
C36 C31 C32 C33 1.8(4) . . . . ?
C5 C31 C32 C33 -177.3(3) . . . . ?
C26 C25 C24 C23 0.8(5) . . . . ?
C26 C25 C24 O4 -178.8(3) . . . . ?
C29 O4 C24 C23 169.1(4) . . . . ?
C29 O4 C24 C25 -11.2(6) . . . . ?
C17 O1 C12 C13 -16.0(5) . . . . ?
C17 O1 C12 C11 166.0(3) . . . . ?
C16 C11 C12 O1 178.2(3) . . . . ?
C1 C11 C12 O1 -0.7(4) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
C1 C11 C12 C13 -178.7(3) . . . . ?
C6H C5 C9 C1 60.3(3) . . . . ?
C4 C5 C9 C1 -58.3(3) . . . . ?
C31 C5 C9 C1 180.0(2) . . . . ?
C11 C1 C9 C5 -179.7(2) . . . . ?
C2 C1 C9 C5 58.1(3) . . . . ?
C8 C1 C9 C5 -60.0(3) . . . . ?
O7 C42 C43 C44 178.2(3) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C5 C31 C36 C35 178.4(3) . . . . ?
C42 C41 C46 C45 -0.3(5) . . . . ?
C3 C41 C46 C45 178.3(3) . . . . ?
C25 C24 C23 C22 0.1(5) . . . . ?
O4 C24 C23 C22 179.7(3) . . . . ?
O3 C22 C23 C24 178.4(3) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C42 C43 C44 O8 -178.8(3) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C49 O8 C44 C43 -172.4(3) . . . . ?
C49 O8 C44 C45 9.6(5) . . . . ?
C39 O6 C34 C33 173.6(5) . . . . ?
C39 O6 C34 C35 -5.9(7) . . . . ?
C19 O2 C14 C15 0.4(6) . . . . ?
C19 O2 C14 C13 -179.1(4) . . . . ?
C16 C15 C14 O2 -179.7(3) . . . . ?
C16 C15 C14 C13 -0.3(5) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
O8 C44 C45 C46 179.1(3) . . . . ?
C41 C46 C45 C44 -0.7(5) . . . . ?
O1 C12 C13 C14 -178.2(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
O2 C14 C13 C12 179.8(3) . . . . ?
C15 C14 C13 C12 0.3(6) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C1 C11 C16 C15 178.8(3) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C33 C34 C35 C36 2.4(6) . . . . ?
O6 C34 C35 C36 -178.1(4) . . . . ?
C31 C36 C35 C34 -1.3(5) . . . . ?
C35 C34 C33 C32 -1.4(6) . . . . ?
O6 C34 C33 C32 179.0(3) . . . . ?
O5 C32 C33 C34 178.3(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C22 O3 C27 C28 -172.7(4) . . . . ?
C32 O5 C37 C38 179.0(3) . . . . ?
C42 O7 C47 C48 -167.5(4) . . . . ?
C12 O1 C17 C18 -169.2(4) . . . . ?
C44 O8 C49 C50 178.9(3) . . . . ?
C24 O4 C29 C30 -172.1(4) . . . . ?
C14 O2 C19 C20 -179.8(4) . . . . ?
C34 O6 C39 C40 -177.6(5) . . . . ?
C4_1 C1_1 C3_1 O2_1 11(2) . . . . ?
C2_1 C1_1 C3_1 O2_1 -162.1(16) . . . . ?
C4_1 C1_1 C3_1 O1_1 -165.0(18) . . . . ?
C2_1 C1_1 C3_1 O1_1 22(2) . . . . ?
C4_2 C1_2 C3_2 O2_2 10(6) . . . . ?
C2_2 C1_2 C3_2 O2_2 -169(4) . . . . ?
C4_2 C1_2 C3_2 O1_2 169(4) . . . . ?
C2_2 C1_2 C3_2 O1_2 -9(5) . . . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_2104271_0m
_database_code_depnum_ccdc_archive 'CCDC 2126635'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 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         ?
_chemical_formula_sum            'C55 H68 Cl N O8'
_chemical_formula_weight         906.55

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.4119(19)
_cell_length_b                   14.557(2)
_cell_length_c                   15.542(2)
_cell_angle_alpha                66.340(2)
_cell_angle_beta                 81.457(2)
_cell_angle_gamma                62.084(2)
_cell_volume                     2636.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8838
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.73

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   0.96
_exptl_transmission_factor_max   0.98
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25426
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9282
_reflns_number_gt                6629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1414P)²+0.7070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0042(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9282
_refine_ls_number_parameters     647
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2317
_refine_ls_wR_factor_gt          0.2038
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.068
_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
C1_1 C 0.38138(16) 0.24700(17) 0.53246(15) 0.0438(5) Uani 1 1 d . U . . .
C2_1 C 0.4630(2) 0.0334(2) 0.15934(17) 0.0570(6) Uani 1 1 d . U . . .
H2_1 H 0.4455 -0.0202 0.1586 0.068 Uiso 1 1 calc R U . . .
C3_1 C 0.5587(2) 0.0311(2) 0.12945(18) 0.0587(6) Uani 1 1 d . U . . .
C4_1 C 0.58256(19) 0.1114(2) 0.13094(19) 0.0614(6) Uani 1 1 d . U . . .
H4_1 H 0.6472 0.1096 0.1107 0.074 Uiso 1 1 calc R U . . .
C5_1 C 0.51173(18) 0.1952(2) 0.16220(17) 0.0513(5) Uani 1 1 d . U . . .
C6_1 C 0.33354(15) 0.29078(17) 0.23077(14) 0.0410(5) Uani 1 1 d . U . . .
C7_1 C 0.38040(15) 0.27614(17) 0.32086(14) 0.0407(5) Uani 1 1 d . U . . .
H7A_1 H 0.4445 0.2845 0.3068 0.049 Uiso 1 1 calc R U . . .
H7B_1 H 0.3980 0.2011 0.3674 0.049 Uiso 1 1 calc R U . . .
C8_1 C 0.30192(15) 0.36375(16) 0.36135(14) 0.0388(5) Uani 1 1 d . U . . .
C9_1 C 0.27430(16) 0.48073(17) 0.28502(14) 0.0411(5) Uani 1 1 d . U . . .
H9A_1 H 0.3376 0.4908 0.2707 0.049 Uiso 1 1 calc R U . . .
H9B_1 H 0.2251 0.5370 0.3093 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.22579(15) 0.50037(17) 0.19339(14) 0.0407(5) Uani 1 1 d . U . . .
C11_1 C 0.30578(16) 0.40980(17) 0.15641(14) 0.0432(5) Uani 1 1 d . U . . .
H11A_1 H 0.2763 0.4188 0.0997 0.052 Uiso 1 1 calc R U . . .
H11B_1 H 0.3692 0.4194 0.1406 0.052 Uiso 1 1 calc R U . . .
C12_1 C 0.23028(16) 0.27979(18) 0.25570(14) 0.0422(5) Uani 1 1 d . U . . .
H12A_1 H 0.2462 0.2053 0.3025 0.051 Uiso 1 1 calc R U . . .
H12B_1 H 0.2000 0.2877 0.1999 0.051 Uiso 1 1 calc R U . . .
C13_1 C 0.14847(15) 0.36845(17) 0.29404(14) 0.0401(5) Uani 1 1 d . U . . .
C14_1 C 0.19904(15) 0.35213(17) 0.38310(13) 0.0396(5) Uani 1 1 d . U . . .
H14A_1 H 0.2138 0.2783 0.4305 0.047 Uiso 1 1 calc R U . . .
H14B_1 H 0.1501 0.4077 0.4082 0.047 Uiso 1 1 calc R U . . .
C15_1 C 0.12476(15) 0.48546(17) 0.21802(14) 0.0421(5) Uani 1 1 d . U . . .
H15A_1 H 0.0742 0.5429 0.2405 0.051 Uiso 1 1 calc R U . . .
H15B_1 H 0.0939 0.4947 0.1619 0.051 Uiso 1 1 calc R U . . .
C16_1 C 0.6165(3) -0.1347(2) 0.0967(2) 0.0819(9) Uani 1 1 d . U . . .
H16A_1 H 0.5554 -0.1037 0.0562 0.098 Uiso 1 1 calc R U . . .
H16B_1 H 0.6039 -0.1771 0.1598 0.098 Uiso 1 1 calc R U . . .
C17_1 C 0.7129(3) -0.2099(3) 0.0612(4) 0.1218(15) Uani 1 1 d . U . . .
H17A_1 H 0.6972 -0.2588 0.0458 0.183 Uiso 1 1 calc R U . . .
H17B_1 H 0.7687 -0.2539 0.1090 0.183 Uiso 1 1 calc R U . . .
H17C_1 H 0.7344 -0.1647 0.0060 0.183 Uiso 1 1 calc R U . . .
C18_1 C 0.6194(3) 0.2917(3) 0.1145(3) 0.0886(10) Uani 1 1 d . U . . .
H18A_1 H 0.6137 0.2993 0.0503 0.106 Uiso 1 1 calc R U . . .
H18B_1 H 0.6862 0.2285 0.1431 0.106 Uiso 1 1 calc R U . . .
C19_1 C 0.6125(3) 0.3965(3) 0.1156(3) 0.1080(14) Uani 1 1 d . U . . .
H19A_1 H 0.6688 0.4105 0.0814 0.162 Uiso 1 1 calc R U . . .
H19B_1 H 0.6180 0.3881 0.1794 0.162 Uiso 1 1 calc R U . . .
H19C_1 H 0.5463 0.4585 0.0867 0.162 Uiso 1 1 calc R U . . .
C20_1 C 0.34926(15) 0.34823(17) 0.45163(14) 0.0398(5) Uani 1 1 d . U . . .
C21_1 C 0.42173(18) 0.23638(19) 0.61269(16) 0.0516(6) Uani 1 1 d . U . . .
H21_1 H 0.4432 0.1687 0.6643 0.062 Uiso 1 1 calc R U . . .
C22_1 C 0.43097(18) 0.3239(2) 0.61819(16) 0.0510(5) Uani 1 1 d . U . . .
C23_1 C 0.40040(18) 0.4243(2) 0.54186(16) 0.0517(5) Uani 1 1 d . U . . .
H23_1 H 0.4058 0.4844 0.5445 0.062 Uiso 1 1 calc R U . . .
C24_1 C 0.36105(16) 0.43316(18) 0.46038(15) 0.0457(5) Uani 1 1 d . U . . .
H24_1 H 0.3415 0.5006 0.4086 0.055 Uiso 1 1 calc R U . . .
C25_1 C 0.19894(16) 0.61934(17) 0.12067(14) 0.0436(5) Uani 1 1 d . U . . .
C26_1 C 0.21588(18) 0.69568(19) 0.13973(17) 0.0523(6) Uani 1 1 d . U . . .
H26_1 H 0.2462 0.6722 0.1983 0.063 Uiso 1 1 calc R U . . .
C27_1 C 0.1905(2) 0.8051(2) 0.07701(18) 0.0575(6) Uani 1 1 d . U . . .
H27_1 H 0.2035 0.8529 0.0935 0.069 Uiso 1 1 calc R U . . .
C28_1 C 0.14583(19) 0.84103(19) -0.00994(17) 0.0553(6) Uani 1 1 d . U . . .
C29_1 C 0.12713(19) 0.7686(2) -0.03252(16) 0.0566(6) Uani 1 1 d . U . . .
H29_1 H 0.0961 0.7935 -0.0911 0.068 Uiso 1 1 calc R U . . .
C30_1 C 0.15347(17) 0.65967(18) 0.03011(15) 0.0483(5) Uani 1 1 d . U . . .
C31_1 C 0.04719(16) 0.35465(18) 0.31945(14) 0.0424(5) Uani 1 1 d . U . . .
C32_1 C 0.03575(18) 0.2680(2) 0.31360(16) 0.0516(5) Uani 1 1 d . U . . .
H32_1 H 0.0926 0.2156 0.2946 0.062 Uiso 1 1 calc R U . . .
C33_1 C -0.0556(2) 0.2545(2) 0.33446(19) 0.0609(6) Uani 1 1 d . U . . .
H33_1 H -0.0589 0.1939 0.3308 0.073 Uiso 1 1 calc R U . . .
C34_1 C -0.14111(18) 0.3336(2) 0.36073(19) 0.0607(6) Uani 1 1 d . U . . .
C35_1 C -0.13369(18) 0.4208(2) 0.36895(18) 0.0578(6) Uani 1 1 d . U . . .
H35_1 H -0.1914 0.4734 0.3871 0.069 Uiso 1 1 calc R U . . .
C36_1 C -0.04135(16) 0.43113(19) 0.35046(15) 0.0466(5) Uani 1 1 d . U . . .
C37_1 C 0.3857(2) 0.0651(2) 0.60962(19) 0.0680(7) Uani 1 1 d . U . . .
H37A_1 H 0.3437 0.0865 0.6595 0.082 Uiso 1 1 calc R U . . .
H37B_1 H 0.4591 0.0240 0.6309 0.082 Uiso 1 1 calc R U . . .
C38_1 C 0.3541(3) -0.0061(3) 0.5854(3) 0.0948(11) Uani 1 1 d . U . . .
H38A_1 H 0.3598 -0.0699 0.6409 0.142 Uiso 1 1 calc R U . . .
H38B_1 H 0.3995 -0.0313 0.5393 0.142 Uiso 1 1 calc R U . . .
H38C_1 H 0.2828 0.0371 0.5603 0.142 Uiso 1 1 calc R U . . .
C39_1 C 0.4758(3) 0.3905(3) 0.7171(2) 0.0793(8) Uani 1 1 d . U . . .
H39A_1 H 0.4073 0.4554 0.7045 0.095 Uiso 1 1 calc R U . . .
H39B_1 H 0.5251 0.4127 0.6753 0.095 Uiso 1 1 calc R U . . .
C40_1 C 0.5121(3) 0.3449(3) 0.8181(3) 0.1051(12) Uani 1 1 d . U . . .
H40A_1 H 0.5263 0.3978 0.8286 0.158 Uiso 1 1 calc R U . . .
H40B_1 H 0.5749 0.2750 0.8317 0.158 Uiso 1 1 calc R U . . .
H40C_1 H 0.4582 0.3328 0.8583 0.158 Uiso 1 1 calc R U . . .
C41_1 C 0.1241(2) 1.0282(2) -0.0557(2) 0.0709(8) Uani 1 1 d . U . . .
H41A_1 H 0.1956 1.0031 -0.0358 0.085 Uiso 1 1 calc R U . . .
H41B_1 H 0.0787 1.0410 -0.0047 0.085 Uiso 1 1 calc R U . . .
C42_1 C 0.0895(3) 1.1342(3) -0.1418(3) 0.1007(12) Uani 1 1 d . U . . .
H42A_1 H 0.0882 1.1930 -0.1272 0.151 Uiso 1 1 calc R U . . .
H42B_1 H 0.0205 1.1557 -0.1632 0.151 Uiso 1 1 calc R U . . .
H42C_1 H 0.1378 1.1220 -0.1904 0.151 Uiso 1 1 calc R U . . .
C43_1 C 0.0996(3) 0.6161(3) -0.08324(19) 0.0767(8) Uani 1 1 d . U . . .
H43A_1 H 0.1367 0.6520 -0.1309 0.092 Uiso 1 1 calc R U . . .
H43B_1 H 0.0253 0.6682 -0.0915 0.092 Uiso 1 1 calc R U . . .
C44_1 C 0.1170(4) 0.5112(3) -0.0918(3) 0.1053(13) Uani 1 1 d . U . . .
H44A_1 H 0.0877 0.5292 -0.1514 0.158 Uiso 1 1 calc R U . . .
H44B_1 H 0.0835 0.4741 -0.0420 0.158 Uiso 1 1 calc R U . . .
H44C_1 H 0.1911 0.4624 -0.0875 0.158 Uiso 1 1 calc R U . . .
C45_1 C -0.2495(3) 0.2417(3) 0.3877(3) 0.1058(13) Uani 1 1 d . U . . .
H45A_1 H -0.1997 0.1734 0.4346 0.127 Uiso 1 1 calc R U . . .
H45B_1 H -0.2378 0.2333 0.3276 0.127 Uiso 1 1 calc R U . . .
C46_1 C -0.3609(3) 0.2650(4) 0.4156(5) 0.150(2) Uani 1 1 d . U . . .
H46A_1 H -0.3744 0.2057 0.4174 0.224 Uiso 1 1 calc R U . . .
H46B_1 H -0.4090 0.3352 0.3705 0.224 Uiso 1 1 calc R U . . .
H46C_1 H -0.3701 0.2691 0.4767 0.224 Uiso 1 1 calc R U . . .
C47_1 C -0.1197(2) 0.6012(2) 0.3813(2) 0.0637(7) Uani 1 1 d . U . . .
H47A_1 H -0.1501 0.5702 0.4388 0.076 Uiso 1 1 calc R U . . .
H47B_1 H -0.1728 0.6431 0.3303 0.076 Uiso 1 1 calc R U . . .
C48_1 C -0.0823(2) 0.6758(2) 0.3914(2) 0.0712(8) Uani 1 1 d . U . . .
H48A_1 H -0.1407 0.7374 0.4029 0.107 Uiso 1 1 calc R U . . .
H48B_1 H -0.0506 0.7043 0.3347 0.107 Uiso 1 1 calc R U . . .
H48C_1 H -0.0313 0.6340 0.4432 0.107 Uiso 1 1 calc R U . . .
C50_1 C 0.41244(16) 0.20073(18) 0.19372(14) 0.0432(5) Uani 1 1 d . U . . .
C51_1 C 0.39297(18) 0.11798(19) 0.19066(16) 0.0509(5) Uani 1 1 d . U . . .
H51_1 H 0.3287 0.1186 0.2109 0.061 Uiso 1 1 calc R U . . .
O1_1 O 0.11829(16) 0.94595(14) -0.07907(13) 0.0730(5) Uani 1 1 d . U . . .
O2_1 O -0.03132(12) 0.51372(14) 0.36169(12) 0.0561(4) Uani 1 1 d . U . . .
O3_1 O -0.23749(15) 0.33369(19) 0.38141(18) 0.0854(7) Uani 1 1 d . U . . .
O5_1 O 0.63475(16) -0.04704(17) 0.09697(16) 0.0838(6) Uani 1 1 d . U . . .
O6_1 O 0.53559(13) 0.27412(15) 0.16596(13) 0.0637(5) Uani 1 1 d . U . . .
O7_1 O 0.36886(14) 0.16190(12) 0.52719(11) 0.0555(4) Uani 1 1 d . U . . .
O8_1 O 0.47018(16) 0.30204(16) 0.70337(12) 0.0713(5) Uani 1 1 d . U . . .
O9_1 O 0.13832(15) 0.58569(14) 0.00812(11) 0.0626(5) Uani 1 1 d . U . . .
C1_2 C 0.9377(6) 0.0617(6) 0.7064(7) 0.172(3) Uani 0.558(4) 1 d DG U P A 1
H1_2 H 0.9999 -0.0044 0.7285 0.206 Uiso 0.558(4) 1 calc R U P A 1
C2_2 C 0.8422(8) 0.0634(6) 0.7400(6) 0.154(2) Uani 0.558(4) 1 d DG U P A 1
C3_2 C 0.7493(6) 0.1622(8) 0.7071(7) 0.165(3) Uani 0.558(4) 1 d DG U P A 1
H3_2 H 0.6854 0.1634 0.7295 0.197 Uiso 0.558(4) 1 calc R U P A 1
C4_2 C 0.7520(7) 0.2592(6) 0.6405(8) 0.183(3) Uani 0.558(4) 1 d DG U P A 1
H4_2 H 0.6898 0.3253 0.6185 0.219 Uiso 0.558(4) 1 calc R U P A 1
C5_2 C 0.8475(8) 0.2575(6) 0.6070(6) 0.178(3) Uani 0.558(4) 1 d DG U P A 1
H5_2 H 0.8492 0.3224 0.5625 0.214 Uiso 0.558(4) 1 calc R U P A 1
N1_2 N 0.9403(6) 0.1587(8) 0.6399(7) 0.190(3) Uani 0.558(4) 1 d DG U P A 1
Cl1_2 Cl 0.8341(3) -0.0529(3) 0.8235(2) 0.1733(15) Uani 0.558(4) 1 d D U P A 1
C1A_2 C 0.8585(11) 0.1890(11) 0.6230(12) 0.186(3) Uani 0.442(4) 1 d D U P A 2
H1A_2 H 0.8784 0.2442 0.5842 0.223 Uiso 0.442(4) 1 calc R U P A 2
C2A_2 C 0.9310(9) 0.0773(13) 0.6651(13) 0.202(4) Uani 0.442(4) 1 d D U P A 2
C3A_2 C 0.9094(11) 0.0047(12) 0.7460(11) 0.189(4) Uani 0.442(4) 1 d D U P A 2
H3A_2 H 0.9624 -0.0594 0.7874 0.227 Uiso 0.442(4) 1 calc R U P A 2
C4A_2 C 0.8016(11) 0.0343(13) 0.7616(12) 0.192(4) Uani 0.442(4) 1 d D U P A 2
H4A_2 H 0.7825 -0.0138 0.8126 0.231 Uiso 0.442(4) 1 calc R U P A 2
C5A_2 C 0.7254(11) 0.1323(13) 0.7030(13) 0.178(4) Uani 0.442(4) 1 d D U P A 2
H5A_2 H 0.6562 0.1437 0.7037 0.214 Uiso 0.442(4) 1 calc R U P A 2
N1A_2 N 0.7533(11) 0.2134(11) 0.6430(13) 0.199(4) Uani 0.442(4) 1 d D U P A 2
Cl1A_2 Cl 1.0616(5) 0.0434(6) 0.6489(6) 0.275(3) Uani 0.442(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 O7_1 1.367(2) . ?
C1_1 C21_1 1.376(3) . ?
C1_1 C20_1 1.419(3) . ?
C2_1 C3_1 1.379(4) . ?
C2_1 C51_1 1.394(3) . ?
C2_1 H2_1 0.9300 . ?
C3_1 O5_1 1.371(3) . ?
C3_1 C4_1 1.372(4) . ?
C4_1 C5_1 1.389(3) . ?
C4_1 H4_1 0.9300 . ?
C5_1 O6_1 1.368(3) . ?
C5_1 C50_1 1.418(3) . ?
C6_1 C50_1 1.536(3) . ?
C6_1 C7_1 1.539(3) . ?
C6_1 C11_1 1.542(3) . ?
C6_1 C12_1 1.547(3) . ?
C7_1 C8_1 1.544(3) . ?
C7_1 H7A_1 0.9700 . ?
C7_1 H7B_1 0.9700 . ?
C8_1 C9_1 1.533(3) . ?
C8_1 C20_1 1.540(3) . ?
C8_1 C14_1 1.543(3) . ?
C9_1 C10_1 1.543(3) . ?
C9_1 H9A_1 0.9700 . ?
C9_1 H9B_1 0.9700 . ?
C10_1 C25_1 1.535(3) . ?
C10_1 C15_1 1.542(3) . ?
C10_1 C11_1 1.545(3) . ?
C11_1 H11A_1 0.9700 . ?
C11_1 H11B_1 0.9700 . ?
C12_1 C13_1 1.548(3) . ?
C12_1 H12A_1 0.9700 . ?
C12_1 H12B_1 0.9700 . ?
C13_1 C31_1 1.538(3) . ?
C13_1 C15_1 1.541(3) . ?
C13_1 C14_1 1.542(3) . ?
C14_1 H14A_1 0.9700 . ?
C14_1 H14B_1 0.9700 . ?
C15_1 H15A_1 0.9700 . ?
C15_1 H15B_1 0.9700 . ?
C16_1 O5_1 1.420(3) . ?
C16_1 C17_1 1.506(4) . ?
C16_1 H16A_1 0.9700 . ?
C16_1 H16B_1 0.9700 . ?
C17_1 H17A_1 0.9600 . ?
C17_1 H17B_1 0.9600 . ?
C17_1 H17C_1 0.9600 . ?
C18_1 O6_1 1.414(3) . ?
C18_1 C19_1 1.489(4) . ?
C18_1 H18A_1 0.9700 . ?
C18_1 H18B_1 0.9700 . ?
C19_1 H19A_1 0.9600 . ?
C19_1 H19B_1 0.9600 . ?
C19_1 H19C_1 0.9600 . ?
C20_1 C24_1 1.384(3) . ?
C21_1 C22_1 1.377(3) . ?
C21_1 H21_1 0.9300 . ?
C22_1 O8_1 1.375(3) . ?
C22_1 C23_1 1.378(3) . ?
C23_1 C24_1 1.399(3) . ?
C23_1 H23_1 0.9300 . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.386(3) . ?
C25_1 C30_1 1.416(3) . ?
C26_1 C27_1 1.392(3) . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.375(4) . ?
C27_1 H27_1 0.9300 . ?
C28_1 O1_1 1.374(3) . ?
C28_1 C29_1 1.378(3) . ?
C29_1 C30_1 1.383(3) . ?
C29_1 H29_1 0.9300 . ?
C30_1 O9_1 1.365(3) . ?
C31_1 C32_1 1.384(3) . ?
C31_1 C36_1 1.421(3) . ?
C32_1 C33_1 1.393(3) . ?
C32_1 H32_1 0.9300 . ?
C33_1 C34_1 1.382(4) . ?
C33_1 H33_1 0.9300 . ?
C34_1 O3_1 1.378(3) . ?
C34_1 C35_1 1.379(3) . ?
C35_1 C36_1 1.384(3) . ?
C35_1 H35_1 0.9300 . ?
C36_1 O2_1 1.355(3) . ?
C37_1 O7_1 1.418(3) . ?
C37_1 C38_1 1.493(4) . ?
C37_1 H37A_1 0.9700 . ?
C37_1 H37B_1 0.9700 . ?
C38_1 H38A_1 0.9600 . ?
C38_1 H38B_1 0.9600 . ?
C38_1 H38C_1 0.9600 . ?
C39_1 O8_1 1.426(3) . ?
C39_1 C40_1 1.504(4) . ?
C39_1 H39A_1 0.9700 . ?
C39_1 H39B_1 0.9700 . ?
C40_1 H40A_1 0.9600 . ?
C40_1 H40B_1 0.9600 . ?
C40_1 H40C_1 0.9600 . ?
C41_1 O1_1 1.424(3) . ?
C41_1 C42_1 1.497(4) . ?
C41_1 H41A_1 0.9700 . ?
C41_1 H41B_1 0.9700 . ?
C42_1 H42A_1 0.9600 . ?
C42_1 H42B_1 0.9600 . ?
C42_1 H42C_1 0.9600 . ?
C43_1 O9_1 1.422(3) . ?
C43_1 C44_1 1.486(4) . ?
C43_1 H43A_1 0.9700 . ?
C43_1 H43B_1 0.9700 . ?
C44_1 H44A_1 0.9600 . ?
C44_1 H44B_1 0.9600 . ?
C44_1 H44C_1 0.9600 . ?
C45_1 O3_1 1.392(4) . ?
C45_1 C46_1 1.511(5) . ?
C45_1 H45A_1 0.9700 . ?
C45_1 H45B_1 0.9700 . ?
C46_1 H46A_1 0.9600 . ?
C46_1 H46B_1 0.9600 . ?
C46_1 H46C_1 0.9600 . ?
C47_1 O2_1 1.419(3) . ?
C47_1 C48_1 1.485(4) . ?
C47_1 H47A_1 0.9700 . ?
C47_1 H47B_1 0.9700 . ?
C48_1 H48A_1 0.9600 . ?
C48_1 H48B_1 0.9600 . ?
C48_1 H48C_1 0.9600 . ?
C50_1 C51_1 1.378(3) . ?
C51_1 H51_1 0.9300 . ?
C1_2 C2_2 1.3900 . ?
C1_2 N1_2 1.3900 . ?
C1_2 H1_2 0.9300 . ?
C2_2 C3_2 1.3900 . ?
C2_2 Cl1_2 1.715(7) . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9300 . ?
C5_2 N1_2 1.3900 . ?
C5_2 H5_2 0.9300 . ?
C1A_2 C2A_2 1.387(9) . ?
C1A_2 N1A_2 1.402(9) . ?
C1A_2 H1A_2 0.9300 . ?
C2A_2 C3A_2 1.386(9) . ?
C2A_2 Cl1A_2 1.714(10) . ?
C3A_2 C4A_2 1.415(9) . ?
C3A_2 H3A_2 0.9300 . ?
C4A_2 C5A_2 1.363(9) . ?
C4A_2 H4A_2 0.9300 . ?
C5A_2 N1A_2 1.370(9) . ?
C5A_2 H5A_2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7_1 C1_1 C21_1 121.94(19) . . ?
O7_1 C1_1 C20_1 116.98(18) . . ?
C21_1 C1_1 C20_1 121.08(19) . . ?
C3_1 C2_1 C51_1 118.4(2) . . ?
C3_1 C2_1 H2_1 120.8 . . ?
C51_1 C2_1 H2_1 120.8 . . ?
O5_1 C3_1 C4_1 115.8(2) . . ?
O5_1 C3_1 C2_1 124.5(2) . . ?
C4_1 C3_1 C2_1 119.7(2) . . ?
C3_1 C4_1 C5_1 121.1(2) . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C5_1 C4_1 H4_1 119.4 . . ?
O6_1 C5_1 C4_1 121.6(2) . . ?
O6_1 C5_1 C50_1 117.24(18) . . ?
C4_1 C5_1 C50_1 121.2(2) . . ?
C50_1 C6_1 C7_1 109.67(16) . . ?
C50_1 C6_1 C11_1 110.93(16) . . ?
C7_1 C6_1 C11_1 109.61(17) . . ?
C50_1 C6_1 C12_1 111.01(17) . . ?
C7_1 C6_1 C12_1 107.71(16) . . ?
C11_1 C6_1 C12_1 107.84(16) . . ?
C6_1 C7_1 C8_1 111.02(16) . . ?
C6_1 C7_1 H7A_1 109.4 . . ?
C8_1 C7_1 H7A_1 109.4 . . ?
C6_1 C7_1 H7B_1 109.4 . . ?
C8_1 C7_1 H7B_1 109.4 . . ?
H7A_1 C7_1 H7B_1 108.0 . . ?
C9_1 C8_1 C20_1 111.67(16) . . ?
C9_1 C8_1 C14_1 107.13(15) . . ?
C20_1 C8_1 C14_1 109.60(15) . . ?
C9_1 C8_1 C7_1 107.73(16) . . ?
C20_1 C8_1 C7_1 110.68(15) . . ?
C14_1 C8_1 C7_1 109.95(16) . . ?
C8_1 C9_1 C10_1 113.47(17) . . ?
C8_1 C9_1 H9A_1 108.9 . . ?
C10_1 C9_1 H9A_1 108.9 . . ?
C8_1 C9_1 H9B_1 108.9 . . ?
C10_1 C9_1 H9B_1 108.9 . . ?
H9A_1 C9_1 H9B_1 107.7 . . ?
C25_1 C10_1 C15_1 109.73(16) . . ?
C25_1 C10_1 C9_1 110.67(17) . . ?
C15_1 C10_1 C9_1 107.70(15) . . ?
C25_1 C10_1 C11_1 111.48(16) . . ?
C15_1 C10_1 C11_1 109.45(17) . . ?
C9_1 C10_1 C11_1 107.71(16) . . ?
C6_1 C11_1 C10_1 110.94(16) . . ?
C6_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C6_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 108.0 . . ?
C6_1 C12_1 C13_1 112.89(17) . . ?
C6_1 C12_1 H12A_1 109.0 . . ?
C13_1 C12_1 H12A_1 109.0 . . ?
C6_1 C12_1 H12B_1 109.0 . . ?
C13_1 C12_1 H12B_1 109.0 . . ?
H12A_1 C12_1 H12B_1 107.8 . . ?
C31_1 C13_1 C15_1 110.77(16) . . ?
C31_1 C13_1 C14_1 109.26(15) . . ?
C15_1 C13_1 C14_1 109.93(17) . . ?
C31_1 C13_1 C12_1 111.80(17) . . ?
C15_1 C13_1 C12_1 107.64(16) . . ?
C14_1 C13_1 C12_1 107.38(16) . . ?
C13_1 C14_1 C8_1 111.18(15) . . ?
C13_1 C14_1 H14A_1 109.4 . . ?
C8_1 C14_1 H14A_1 109.4 . . ?
C13_1 C14_1 H14B_1 109.4 . . ?
C8_1 C14_1 H14B_1 109.4 . . ?
H14A_1 C14_1 H14B_1 108.0 . . ?
C13_1 C15_1 C10_1 110.97(16) . . ?
C13_1 C15_1 H15A_1 109.4 . . ?
C10_1 C15_1 H15A_1 109.4 . . ?
C13_1 C15_1 H15B_1 109.4 . . ?
C10_1 C15_1 H15B_1 109.4 . . ?
H15A_1 C15_1 H15B_1 108.0 . . ?
O5_1 C16_1 C17_1 107.5(3) . . ?
O5_1 C16_1 H16A_1 110.2 . . ?
C17_1 C16_1 H16A_1 110.2 . . ?
O5_1 C16_1 H16B_1 110.2 . . ?
C17_1 C16_1 H16B_1 110.2 . . ?
H16A_1 C16_1 H16B_1 108.5 . . ?
C16_1 C17_1 H17A_1 109.5 . . ?
C16_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C16_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
O6_1 C18_1 C19_1 107.6(2) . . ?
O6_1 C18_1 H18A_1 110.2 . . ?
C19_1 C18_1 H18A_1 110.2 . . ?
O6_1 C18_1 H18B_1 110.2 . . ?
C19_1 C18_1 H18B_1 110.2 . . ?
H18A_1 C18_1 H18B_1 108.5 . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C24_1 C20_1 C1_1 115.27(18) . . ?
C24_1 C20_1 C8_1 122.27(18) . . ?
C1_1 C20_1 C8_1 122.44(18) . . ?
C1_1 C21_1 C22_1 121.4(2) . . ?
C1_1 C21_1 H21_1 119.3 . . ?
C22_1 C21_1 H21_1 119.3 . . ?
O8_1 C22_1 C21_1 115.0(2) . . ?
O8_1 C22_1 C23_1 125.1(2) . . ?
C21_1 C22_1 C23_1 119.9(2) . . ?
C22_1 C23_1 C24_1 117.9(2) . . ?
C22_1 C23_1 H23_1 121.0 . . ?
C24_1 C23_1 H23_1 121.0 . . ?
C20_1 C24_1 C23_1 124.4(2) . . ?
C20_1 C24_1 H24_1 117.8 . . ?
C23_1 C24_1 H24_1 117.8 . . ?
C26_1 C25_1 C30_1 115.20(19) . . ?
C26_1 C25_1 C10_1 122.25(19) . . ?
C30_1 C25_1 C10_1 122.54(19) . . ?
C25_1 C26_1 C27_1 124.3(2) . . ?
C25_1 C26_1 H26_1 117.8 . . ?
C27_1 C26_1 H26_1 117.8 . . ?
C28_1 C27_1 C26_1 118.5(2) . . ?
C28_1 C27_1 H27_1 120.7 . . ?
C26_1 C27_1 H27_1 120.7 . . ?
O1_1 C28_1 C27_1 124.8(2) . . ?
O1_1 C28_1 C29_1 115.7(2) . . ?
C27_1 C28_1 C29_1 119.6(2) . . ?
C28_1 C29_1 C30_1 121.4(2) . . ?
C28_1 C29_1 H29_1 119.3 . . ?
C30_1 C29_1 H29_1 119.3 . . ?
O9_1 C30_1 C29_1 122.3(2) . . ?
O9_1 C30_1 C25_1 116.72(18) . . ?
C29_1 C30_1 C25_1 121.0(2) . . ?
C32_1 C31_1 C36_1 115.58(19) . . ?
C32_1 C31_1 C13_1 122.78(18) . . ?
C36_1 C31_1 C13_1 121.65(19) . . ?
C31_1 C32_1 C33_1 124.1(2) . . ?
C31_1 C32_1 H32_1 118.0 . . ?
C33_1 C32_1 H32_1 118.0 . . ?
C34_1 C33_1 C32_1 118.3(2) . . ?
C34_1 C33_1 H33_1 120.9 . . ?
C32_1 C33_1 H33_1 120.9 . . ?
O3_1 C34_1 C35_1 114.6(2) . . ?
O3_1 C34_1 C33_1 125.3(2) . . ?
C35_1 C34_1 C33_1 120.1(2) . . ?
C34_1 C35_1 C36_1 120.8(2) . . ?
C34_1 C35_1 H35_1 119.6 . . ?
C36_1 C35_1 H35_1 119.6 . . ?
O2_1 C36_1 C35_1 121.58(19) . . ?
O2_1 C36_1 C31_1 117.31(18) . . ?
C35_1 C36_1 C31_1 121.1(2) . . ?
O7_1 C37_1 C38_1 107.3(2) . . ?
O7_1 C37_1 H37A_1 110.2 . . ?
C38_1 C37_1 H37A_1 110.2 . . ?
O7_1 C37_1 H37B_1 110.2 . . ?
C38_1 C37_1 H37B_1 110.2 . . ?
H37A_1 C37_1 H37B_1 108.5 . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
O8_1 C39_1 C40_1 106.3(3) . . ?
O8_1 C39_1 H39A_1 110.5 . . ?
C40_1 C39_1 H39A_1 110.5 . . ?
O8_1 C39_1 H39B_1 110.5 . . ?
C40_1 C39_1 H39B_1 110.5 . . ?
H39A_1 C39_1 H39B_1 108.7 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
O1_1 C41_1 C42_1 107.5(3) . . ?
O1_1 C41_1 H41A_1 110.2 . . ?
C42_1 C41_1 H41A_1 110.2 . . ?
O1_1 C41_1 H41B_1 110.2 . . ?
C42_1 C41_1 H41B_1 110.2 . . ?
H41A_1 C41_1 H41B_1 108.5 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
O9_1 C43_1 C44_1 107.3(2) . . ?
O9_1 C43_1 H43A_1 110.3 . . ?
C44_1 C43_1 H43A_1 110.3 . . ?
O9_1 C43_1 H43B_1 110.3 . . ?
C44_1 C43_1 H43B_1 110.3 . . ?
H43A_1 C43_1 H43B_1 108.5 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
O3_1 C45_1 C46_1 106.3(3) . . ?
O3_1 C45_1 H45A_1 110.5 . . ?
C46_1 C45_1 H45A_1 110.5 . . ?
O3_1 C45_1 H45B_1 110.5 . . ?
C46_1 C45_1 H45B_1 110.5 . . ?
H45A_1 C45_1 H45B_1 108.7 . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C45_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
O2_1 C47_1 C48_1 107.3(2) . . ?
O2_1 C47_1 H47A_1 110.3 . . ?
C48_1 C47_1 H47A_1 110.3 . . ?
O2_1 C47_1 H47B_1 110.3 . . ?
C48_1 C47_1 H47B_1 110.3 . . ?
H47A_1 C47_1 H47B_1 108.5 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C51_1 C50_1 C5_1 115.12(19) . . ?
C51_1 C50_1 C6_1 122.52(19) . . ?
C5_1 C50_1 C6_1 122.35(19) . . ?
C50_1 C51_1 C2_1 124.5(2) . . ?
C50_1 C51_1 H51_1 117.8 . . ?
C2_1 C51_1 H51_1 117.8 . . ?
C28_1 O1_1 C41_1 117.9(2) . . ?
C36_1 O2_1 C47_1 120.62(18) . . ?
C34_1 O3_1 C45_1 119.3(2) . . ?
C3_1 O5_1 C16_1 118.6(2) . . ?
C5_1 O6_1 C18_1 119.75(19) . . ?
C1_1 O7_1 C37_1 119.27(17) . . ?
C22_1 O8_1 C39_1 118.6(2) . . ?
C30_1 O9_1 C43_1 120.78(19) . . ?
C2_2 C1_2 N1_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
N1_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 Cl1_2 122.2(6) . . ?
C3_2 C2_2 Cl1_2 117.8(6) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 N1_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
N1_2 C5_2 H5_2 120.0 . . ?
C5_2 N1_2 C1_2 120.0 . . ?
C2A_2 C1A_2 N1A_2 115.6(10) . . ?
C2A_2 C1A_2 H1A_2 122.2 . . ?
N1A_2 C1A_2 H1A_2 122.2 . . ?
C3A_2 C2A_2 C1A_2 121.4(11) . . ?
C3A_2 C2A_2 Cl1A_2 115.4(10) . . ?
C1A_2 C2A_2 Cl1A_2 117.8(10) . . ?
C2A_2 C3A_2 C4A_2 115.7(10) . . ?
C2A_2 C3A_2 H3A_2 122.1 . . ?
C4A_2 C3A_2 H3A_2 122.1 . . ?
C5A_2 C4A_2 C3A_2 121.0(11) . . ?
C5A_2 C4A_2 H4A_2 119.5 . . ?
C3A_2 C4A_2 H4A_2 119.5 . . ?
C4A_2 C5A_2 N1A_2 118.3(11) . . ?
C4A_2 C5A_2 H5A_2 120.8 . . ?
N1A_2 C5A_2 H5A_2 120.8 . . ?
C5A_2 N1A_2 C1A_2 121.7(10) . . ?

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
C51_1 C2_1 C3_1 O5_1 -180.0(2) . . . . ?
C51_1 C2_1 C3_1 C4_1 -0.2(4) . . . . ?
O5_1 C3_1 C4_1 C5_1 179.9(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0(4) . . . . ?
C3_1 C4_1 C5_1 O6_1 178.5(2) . . . . ?
C3_1 C4_1 C5_1 C50_1 0.1(4) . . . . ?
C50_1 C6_1 C7_1 C8_1 -178.66(16) . . . . ?
C11_1 C6_1 C7_1 C8_1 59.3(2) . . . . ?
C12_1 C6_1 C7_1 C8_1 -57.7(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 -57.9(2) . . . . ?
C6_1 C7_1 C8_1 C20_1 179.79(16) . . . . ?
C6_1 C7_1 C8_1 C14_1 58.6(2) . . . . ?
C20_1 C8_1 C9_1 C10_1 -179.58(15) . . . . ?
C14_1 C8_1 C9_1 C10_1 -59.6(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 58.7(2) . . . . ?
C8_1 C9_1 C10_1 C25_1 179.33(15) . . . . ?
C8_1 C9_1 C10_1 C15_1 59.4(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -58.6(2) . . . . ?
C50_1 C6_1 C11_1 C10_1 179.58(17) . . . . ?
C7_1 C6_1 C11_1 C10_1 -59.2(2) . . . . ?
C12_1 C6_1 C11_1 C10_1 57.8(2) . . . . ?
C25_1 C10_1 C11_1 C6_1 178.99(16) . . . . ?
C15_1 C10_1 C11_1 C6_1 -59.4(2) . . . . ?
C9_1 C10_1 C11_1 C6_1 57.4(2) . . . . ?
C50_1 C6_1 C12_1 C13_1 179.62(16) . . . . ?
C7_1 C6_1 C12_1 C13_1 59.5(2) . . . . ?
C11_1 C6_1 C12_1 C13_1 -58.7(2) . . . . ?
C6_1 C12_1 C13_1 C31_1 -179.26(16) . . . . ?
C6_1 C12_1 C13_1 C15_1 58.9(2) . . . . ?
C6_1 C12_1 C13_1 C14_1 -59.4(2) . . . . ?
C31_1 C13_1 C14_1 C8_1 179.29(16) . . . . ?
C15_1 C13_1 C14_1 C8_1 -59.0(2) . . . . ?
C12_1 C13_1 C14_1 C8_1 57.9(2) . . . . ?
C9_1 C8_1 C14_1 C13_1 58.1(2) . . . . ?
C20_1 C8_1 C14_1 C13_1 179.38(16) . . . . ?
C7_1 C8_1 C14_1 C13_1 -58.8(2) . . . . ?
C31_1 C13_1 C15_1 C10_1 179.14(16) . . . . ?
C14_1 C13_1 C15_1 C10_1 58.3(2) . . . . ?
C12_1 C13_1 C15_1 C10_1 -58.4(2) . . . . ?
C25_1 C10_1 C15_1 C13_1 -177.59(16) . . . . ?
C9_1 C10_1 C15_1 C13_1 -57.1(2) . . . . ?
C11_1 C10_1 C15_1 C13_1 59.8(2) . . . . ?
O7_1 C1_1 C20_1 C24_1 178.66(18) . . . . ?
C21_1 C1_1 C20_1 C24_1 -0.4(3) . . . . ?
O7_1 C1_1 C20_1 C8_1 0.2(3) . . . . ?
C21_1 C1_1 C20_1 C8_1 -178.85(19) . . . . ?
C9_1 C8_1 C20_1 C24_1 1.7(3) . . . . ?
C14_1 C8_1 C20_1 C24_1 -116.8(2) . . . . ?
C7_1 C8_1 C20_1 C24_1 121.7(2) . . . . ?
C9_1 C8_1 C20_1 C1_1 -179.91(17) . . . . ?
C14_1 C8_1 C20_1 C1_1 61.5(2) . . . . ?
C7_1 C8_1 C20_1 C1_1 -59.9(2) . . . . ?
O7_1 C1_1 C21_1 C22_1 -178.0(2) . . . . ?
C20_1 C1_1 C21_1 C22_1 1.0(3) . . . . ?
C1_1 C21_1 C22_1 O8_1 178.5(2) . . . . ?
C1_1 C21_1 C22_1 C23_1 -0.7(4) . . . . ?
O8_1 C22_1 C23_1 C24_1 -179.4(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 -0.3(3) . . . . ?
C1_1 C20_1 C24_1 C23_1 -0.6(3) . . . . ?
C8_1 C20_1 C24_1 C23_1 177.84(19) . . . . ?
C22_1 C23_1 C24_1 C20_1 1.0(3) . . . . ?
C15_1 C10_1 C25_1 C26_1 117.5(2) . . . . ?
C9_1 C10_1 C25_1 C26_1 -1.2(3) . . . . ?
C11_1 C10_1 C25_1 C26_1 -121.1(2) . . . . ?
C15_1 C10_1 C25_1 C30_1 -61.3(2) . . . . ?
C9_1 C10_1 C25_1 C30_1 179.94(18) . . . . ?
C11_1 C10_1 C25_1 C30_1 60.1(2) . . . . ?
C30_1 C25_1 C26_1 C27_1 0.5(3) . . . . ?
C10_1 C25_1 C26_1 C27_1 -178.4(2) . . . . ?
C25_1 C26_1 C27_1 C28_1 -0.1(4) . . . . ?
C26_1 C27_1 C28_1 O1_1 -179.0(2) . . . . ?
C26_1 C27_1 C28_1 C29_1 0.2(3) . . . . ?
O1_1 C28_1 C29_1 C30_1 178.5(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.7(4) . . . . ?
C28_1 C29_1 C30_1 O9_1 -178.1(2) . . . . ?
C28_1 C29_1 C30_1 C25_1 1.2(3) . . . . ?
C26_1 C25_1 C30_1 O9_1 178.30(19) . . . . ?
C10_1 C25_1 C30_1 O9_1 -2.8(3) . . . . ?
C26_1 C25_1 C30_1 C29_1 -1.1(3) . . . . ?
C10_1 C25_1 C30_1 C29_1 177.86(19) . . . . ?
C15_1 C13_1 C31_1 C32_1 123.9(2) . . . . ?
C14_1 C13_1 C31_1 C32_1 -114.9(2) . . . . ?
C12_1 C13_1 C31_1 C32_1 3.8(3) . . . . ?
C15_1 C13_1 C31_1 C36_1 -55.9(2) . . . . ?
C14_1 C13_1 C31_1 C36_1 65.3(2) . . . . ?
C12_1 C13_1 C31_1 C36_1 -175.99(18) . . . . ?
C36_1 C31_1 C32_1 C33_1 1.1(3) . . . . ?
C13_1 C31_1 C32_1 C33_1 -178.8(2) . . . . ?
C31_1 C32_1 C33_1 C34_1 1.5(4) . . . . ?
C32_1 C33_1 C34_1 O3_1 178.4(3) . . . . ?
C32_1 C33_1 C34_1 C35_1 -2.3(4) . . . . ?
O3_1 C34_1 C35_1 C36_1 179.9(2) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.5(4) . . . . ?
C34_1 C35_1 C36_1 O2_1 -177.4(2) . . . . ?
C34_1 C35_1 C36_1 C31_1 2.2(4) . . . . ?
C32_1 C31_1 C36_1 O2_1 176.72(19) . . . . ?
C13_1 C31_1 C36_1 O2_1 -3.4(3) . . . . ?
C32_1 C31_1 C36_1 C35_1 -2.9(3) . . . . ?
C13_1 C31_1 C36_1 C35_1 177.0(2) . . . . ?
O6_1 C5_1 C50_1 C51_1 -178.5(2) . . . . ?
C4_1 C5_1 C50_1 C51_1 0.0(3) . . . . ?
O6_1 C5_1 C50_1 C6_1 0.0(3) . . . . ?
C4_1 C5_1 C50_1 C6_1 178.6(2) . . . . ?
C7_1 C6_1 C50_1 C51_1 114.7(2) . . . . ?
C11_1 C6_1 C50_1 C51_1 -124.0(2) . . . . ?
C12_1 C6_1 C50_1 C51_1 -4.2(3) . . . . ?
C7_1 C6_1 C50_1 C5_1 -63.8(3) . . . . ?
C11_1 C6_1 C50_1 C5_1 57.5(3) . . . . ?
C12_1 C6_1 C50_1 C5_1 177.34(19) . . . . ?
C5_1 C50_1 C51_1 C2_1 -0.1(3) . . . . ?
C6_1 C50_1 C51_1 C2_1 -178.7(2) . . . . ?
C3_1 C2_1 C51_1 C50_1 0.2(4) . . . . ?
C27_1 C28_1 O1_1 C41_1 -8.2(4) . . . . ?
C29_1 C28_1 O1_1 C41_1 172.6(2) . . . . ?
C42_1 C41_1 O1_1 C28_1 -179.5(2) . . . . ?
C35_1 C36_1 O2_1 C47_1 -8.2(3) . . . . ?
C31_1 C36_1 O2_1 C47_1 172.3(2) . . . . ?
C48_1 C47_1 O2_1 C36_1 178.8(2) . . . . ?
C35_1 C34_1 O3_1 C45_1 -171.4(3) . . . . ?
C33_1 C34_1 O3_1 C45_1 7.9(5) . . . . ?
C46_1 C45_1 O3_1 C34_1 177.3(4) . . . . ?
C4_1 C3_1 O5_1 C16_1 177.8(3) . . . . ?
C2_1 C3_1 O5_1 C16_1 -2.4(4) . . . . ?
C17_1 C16_1 O5_1 C3_1 -178.1(3) . . . . ?
C4_1 C5_1 O6_1 C18_1 17.6(4) . . . . ?
C50_1 C5_1 O6_1 C18_1 -163.9(3) . . . . ?
C19_1 C18_1 O6_1 C5_1 168.3(3) . . . . ?
C21_1 C1_1 O7_1 C37_1 7.8(3) . . . . ?
C20_1 C1_1 O7_1 C37_1 -171.2(2) . . . . ?
C38_1 C37_1 O7_1 C1_1 173.3(2) . . . . ?
C21_1 C22_1 O8_1 C39_1 -175.9(2) . . . . ?
C23_1 C22_1 O8_1 C39_1 3.2(4) . . . . ?
C40_1 C39_1 O8_1 C22_1 175.1(3) . . . . ?
C29_1 C30_1 O9_1 C43_1 3.5(4) . . . . ?
C25_1 C30_1 O9_1 C43_1 -175.8(2) . . . . ?
C44_1 C43_1 O9_1 C30_1 166.2(3) . . . . ?
N1_2 C1_2 C2_2 C3_2 0.0 . . . . ?
N1_2 C1_2 C2_2 Cl1_2 -178.9(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
Cl1_2 C2_2 C3_2 C4_2 178.9(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 N1_2 0.0 . . . . ?
C4_2 C5_2 N1_2 C1_2 0.0 . . . . ?
C2_2 C1_2 N1_2 C5_2 0.0 . . . . ?
N1A_2 C1A_2 C2A_2 C3A_2 -23(3) . . . . ?
N1A_2 C1A_2 C2A_2 Cl1A_2 -176.3(15) . . . . ?
C1A_2 C2A_2 C3A_2 C4A_2 24(3) . . . . ?
Cl1A_2 C2A_2 C3A_2 C4A_2 177.8(15) . . . . ?
C2A_2 C3A_2 C4A_2 C5A_2 -4(3) . . . . ?
C3A_2 C4A_2 C5A_2 N1A_2 -15(3) . . . . ?
C4A_2 C5A_2 N1A_2 C1A_2 16(3) . . . . ?
C2A_2 C1A_2 N1A_2 C5A_2 2(3) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_2104163_0m
_database_code_depnum_ccdc_archive 'CCDC 2126634'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 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         ?
_chemical_formula_sum            'C55 H68 Cl N O8'
_chemical_formula_weight         906.55

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.435(8)
_cell_length_b                   14.541(8)
_cell_length_c                   15.528(8)
_cell_angle_alpha                66.197(6)
_cell_angle_beta                 81.269(7)
_cell_angle_gamma                61.464(6)
_cell_volume                     2616(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5735
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   0.95
_exptl_transmission_factor_max   0.98
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29644
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11615
_reflns_number_gt                6321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1011P)²+0.4257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11615
_refine_ls_number_parameters     634
_refine_ls_number_restraints     609
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2081
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.46888(11) 0.51696(13) 0.36246(11) 0.0559(4) Uani 1 1 d . U . . .
O3 O 0.87210(13) 0.16080(12) 0.52644(10) 0.0558(4) Uani 1 1 d . U . . .
O1 O 1.03657(12) 0.27401(14) 0.16514(12) 0.0629(4) Uani 1 1 d . U . . .
O7 O 0.63663(14) 0.59220(13) 0.00720(10) 0.0620(4) Uani 1 1 d . U . . .
O8 O 0.61832(15) 0.95197(14) -0.07904(12) 0.0717(5) Uani 1 1 d . U . . .
O4 O 0.97830(15) 0.29697(15) 0.70185(12) 0.0746(5) Uani 1 1 d . U . . .
O2 O 1.13650(15) -0.04882(16) 0.09647(15) 0.0823(6) Uani 1 1 d . U . . .
O6 O 0.26549(14) 0.33436(17) 0.38509(16) 0.0830(6) Uani 1 1 d . U . . .
C21 C 0.85138(15) 0.34790(16) 0.45131(13) 0.0395(4) Uani 1 1 d . U . . .
C7 C 0.72521(15) 0.50351(16) 0.19291(13) 0.0395(4) Uani 1 1 d . U . . .
C3 C 0.80293(15) 0.36469(16) 0.36107(13) 0.0388(4) Uani 1 1 d . U . . .
C11 C 0.91372(16) 0.20170(17) 0.19250(14) 0.0431(5) Uani 1 1 d . U . . .
C5 C 0.64897(15) 0.37158(17) 0.29349(13) 0.0403(4) Uani 1 1 d . U . . .
C31 C 0.54800(15) 0.35773(17) 0.31948(14) 0.0417(5) Uani 1 1 d . U . . .
C6 C 0.62455(15) 0.48937(16) 0.21749(13) 0.0413(5) Uani 1 1 d . U . . .
H6A H 0.5934 0.4992 0.1613 0.050 Uiso 1 1 calc R U . . .
H6B H 0.5737 0.5472 0.2402 0.050 Uiso 1 1 calc R U . . .
C1 C 0.83395(15) 0.29281(16) 0.22970(13) 0.0399(4) Uani 1 1 d . U . . .
C8 C 0.80521(16) 0.41297(17) 0.15530(14) 0.0429(5) Uani 1 1 d . U . . .
H8A H 0.8686 0.4223 0.1392 0.052 Uiso 1 1 calc R U . . .
H8B H 0.7753 0.4227 0.0985 0.052 Uiso 1 1 calc R U . . .
C22 C 0.88478(16) 0.24542(17) 0.53191(14) 0.0445(5) Uani 1 1 d . U . . .
C2 C 0.88167(15) 0.27696(16) 0.32008(13) 0.0400(4) Uani 1 1 d . U . . .
H2A H 0.9000 0.2012 0.3665 0.048 Uiso 1 1 calc R U . . .
H2B H 0.9458 0.2851 0.3058 0.048 Uiso 1 1 calc R U . . .
C41 C 0.69795(15) 0.62386(17) 0.11997(14) 0.0433(5) Uani 1 1 d . U . . .
C9 C 0.77480(15) 0.48266(16) 0.28458(13) 0.0413(5) Uani 1 1 d . U . . .
H9A H 0.8383 0.4920 0.2700 0.050 Uiso 1 1 calc R U . . .
H9B H 0.7257 0.5394 0.3091 0.050 Uiso 1 1 calc R U . . .
C4 C 0.70051(15) 0.35375(17) 0.38258(13) 0.0400(4) Uani 1 1 d . U . . .
H4A H 0.6514 0.4094 0.4082 0.048 Uiso 1 1 calc R U . . .
H4B H 0.7159 0.2792 0.4298 0.048 Uiso 1 1 calc R U . . .
C10 C 0.73091(15) 0.28235(17) 0.25535(14) 0.0417(5) Uani 1 1 d . U . . .
H10A H 0.7002 0.2903 0.1998 0.050 Uiso 1 1 calc R U . . .
H10B H 0.7475 0.2074 0.3025 0.050 Uiso 1 1 calc R U . . .
C36 C 0.53757(17) 0.27087(19) 0.31325(15) 0.0492(5) Uani 1 1 d . U . . .
H36 H 0.5946 0.2186 0.2935 0.059 Uiso 1 1 calc R U . . .
C26 C 0.86263(16) 0.43303(18) 0.45997(15) 0.0467(5) Uani 1 1 d . U . . .
H26 H 0.8417 0.5015 0.4085 0.056 Uiso 1 1 calc R U . . .
C12 C 1.01271(17) 0.19554(19) 0.16086(16) 0.0505(5) Uani 1 1 d . U . . .
C42 C 0.65219(17) 0.66570(18) 0.02935(15) 0.0483(5) Uani 1 1 d . U . . .
C16 C 0.89361(17) 0.11955(18) 0.18939(15) 0.0496(5) Uani 1 1 d . U . . .
H16 H 0.8290 0.1211 0.2093 0.060 Uiso 1 1 calc R U . . .
C44 C 0.64509(18) 0.84671(18) -0.01031(16) 0.0541(6) Uani 1 1 d . U . . .
C32 C 0.45913(16) 0.43413(18) 0.35103(15) 0.0463(5) Uani 1 1 d . U . . .
C23 C 0.92684(18) 0.23331(19) 0.61201(15) 0.0532(5) Uani 1 1 d . U . . .
H23 H 0.9495 0.1647 0.6635 0.064 Uiso 1 1 calc R U . . .
C25 C 0.90354(18) 0.42247(19) 0.54136(16) 0.0520(5) Uani 1 1 d . U . . .
H25 H 0.9087 0.4826 0.5441 0.062 Uiso 1 1 calc R U . . .
C35 C 0.44651(18) 0.2571(2) 0.33489(17) 0.0594(6) Uani 1 1 d . U . . .
H35 H 0.4435 0.1966 0.3306 0.071 Uiso 1 1 calc R U . . .
C43 C 0.62580(17) 0.77513(19) -0.03364(16) 0.0539(6) Uani 1 1 d . U . . .
H43 H 0.5947 0.8008 -0.0925 0.065 Uiso 1 1 calc R U . . .
C46 C 0.71469(17) 0.69965(18) 0.13953(16) 0.0518(5) Uani 1 1 d . U . . .
H46 H 0.7448 0.6755 0.1985 0.062 Uiso 1 1 calc R U . . .
C24 C 0.93599(18) 0.3211(2) 0.61713(16) 0.0524(5) Uani 1 1 d . U . . .
C45 C 0.68951(19) 0.80927(19) 0.07697(17) 0.0571(6) Uani 1 1 d . U . . .
H45 H 0.7025 0.8567 0.0939 0.068 Uiso 1 1 calc R U . . .
C34 C 0.36105(18) 0.3355(2) 0.36286(18) 0.0596(6) Uani 1 1 d . U . . .
C33 C 0.36779(17) 0.4228(2) 0.37103(17) 0.0570(6) Uani 1 1 d . U . . .
H33 H 0.3100 0.4750 0.3903 0.068 Uiso 1 1 calc R U . . .
C15 C 0.96438(19) 0.0340(2) 0.15810(16) 0.0557(6) Uani 1 1 d . U . . .
H15 H 0.9471 -0.0197 0.1574 0.067 Uiso 1 1 calc R U . . .
C14 C 1.05995(19) 0.0308(2) 0.12842(17) 0.0589(6) Uani 1 1 d . U . . .
C37 C 0.37984(19) 0.6048(2) 0.38175(19) 0.0633(6) Uani 1 1 d . U . . .
H37A H 0.3493 0.5737 0.4392 0.076 Uiso 1 1 calc R U . . .
H37B H 0.3266 0.6475 0.3304 0.076 Uiso 1 1 calc R U . . .
C13 C 1.08401(18) 0.1108(2) 0.12978(18) 0.0600(6) Uani 1 1 d . U . . .
H13 H 1.1489 0.1083 0.1096 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8886(2) 0.0635(2) 0.60975(18) 0.0663(7) Uani 1 1 d . U . . .
H27A H 0.8476 0.0859 0.6598 0.080 Uiso 1 1 calc R U . . .
H27B H 0.9626 0.0201 0.6306 0.080 Uiso 1 1 calc R U . . .
C49 C 0.6235(2) 1.0342(2) -0.05488(19) 0.0687(7) Uani 1 1 d . U . . .
H49A H 0.6951 1.0084 -0.0347 0.082 Uiso 1 1 calc R U . . .
H49B H 0.5775 1.0471 -0.0040 0.082 Uiso 1 1 calc R U . . .
C47 C 0.5967(3) 0.6235(2) -0.08367(19) 0.0787(8) Uani 1 1 d . U . . .
H47A H 0.6326 0.6604 -0.1318 0.094 Uiso 1 1 calc R U . . .
H47B H 0.5217 0.6754 -0.0910 0.094 Uiso 1 1 calc R U . . .
C38 C 0.4174(2) 0.6795(2) 0.39247(19) 0.0696(7) Uani 1 1 d . U . . .
H38A H 0.4515 0.7058 0.3367 0.104 Uiso 1 1 calc R U . . .
H38B H 0.4665 0.6375 0.4460 0.104 Uiso 1 1 calc R U . . .
H38C H 0.3582 0.7433 0.4016 0.104 Uiso 1 1 calc R U . . .
C17 C 1.1212(2) 0.2902(3) 0.1148(2) 0.0855(9) Uani 1 1 d . U . . .
H17A H 1.1165 0.2975 0.0505 0.103 Uiso 1 1 calc R U . . .
H17B H 1.1880 0.2261 0.1443 0.103 Uiso 1 1 calc R U . . .
C29 C 0.9778(3) 0.3857(3) 0.7184(2) 0.0827(8) Uani 1 1 d . U . . .
H29A H 0.9070 0.4482 0.7080 0.099 Uiso 1 1 calc R U . . .
H29B H 1.0240 0.4130 0.6763 0.099 Uiso 1 1 calc R U . . .
C19 C 1.1184(2) -0.1364(2) 0.0977(2) 0.0824(8) Uani 1 1 d . U . . .
H19A H 1.0573 -0.1050 0.0568 0.099 Uiso 1 1 calc R U . . .
H19B H 1.1051 -0.1774 0.1611 0.099 Uiso 1 1 calc R U . . .
C28 C 0.8541(3) -0.0056(2) 0.5859(2) 0.0898(10) Uani 1 1 d . U . . .
H28A H 0.7810 0.0386 0.5647 0.135 Uiso 1 1 calc R U . . .
H28B H 0.8632 -0.0718 0.6408 0.135 Uiso 1 1 calc R U . . .
H28C H 0.8958 -0.0279 0.5368 0.135 Uiso 1 1 calc R U . . .
C50 C 0.5884(3) 1.1410(2) -0.1417(2) 0.0973(11) Uani 1 1 d . U . . .
H50A H 0.6363 1.1279 -0.1905 0.146 Uiso 1 1 calc R U . . .
H50B H 0.5876 1.1998 -0.1276 0.146 Uiso 1 1 calc R U . . .
H50C H 0.5187 1.1636 -0.1626 0.146 Uiso 1 1 calc R U . . .
C39 C 0.2549(2) 0.2420(3) 0.3884(3) 0.0976(10) Uani 1 1 d . U . . .
H39A H 0.3064 0.1720 0.4337 0.117 Uiso 1 1 calc R U . . .
H39B H 0.2656 0.2368 0.3270 0.117 Uiso 1 1 calc R U . . .
C18 C 1.1136(3) 0.3953(3) 0.1158(3) 0.1062(12) Uani 1 1 d . U . . .
H18A H 1.1692 0.4097 0.0806 0.159 Uiso 1 1 calc R U . . .
H18B H 1.1201 0.3863 0.1796 0.159 Uiso 1 1 calc R U . . .
H18C H 1.0465 0.4578 0.0876 0.159 Uiso 1 1 calc R U . . .
C30 C 1.0161(3) 0.3386(3) 0.8191(2) 0.1070(12) Uani 1 1 d . U . . .
H30A H 1.0793 0.2679 0.8320 0.160 Uiso 1 1 calc R U . . .
H30B H 0.9627 0.3265 0.8602 0.160 Uiso 1 1 calc R U . . .
H30C H 1.0308 0.3912 0.8296 0.160 Uiso 1 1 calc R U . . .
C20 C 1.2151(3) -0.2149(3) 0.0637(3) 0.1147(13) Uani 1 1 d . U . . .
H20A H 1.1986 -0.2639 0.0493 0.172 Uiso 1 1 calc R U . . .
H20B H 1.2707 -0.2596 0.1121 0.172 Uiso 1 1 calc R U . . .
H20C H 1.2375 -0.1712 0.0082 0.172 Uiso 1 1 calc R U . . .
C48 C 0.6157(3) 0.5175(3) -0.0924(2) 0.1146(13) Uani 1 1 d . U . . .
H48A H 0.5865 0.5359 -0.1522 0.172 Uiso 1 1 calc R U . . .
H48B H 0.5825 0.4800 -0.0426 0.172 Uiso 1 1 calc R U . . .
H48C H 0.6902 0.4685 -0.0880 0.172 Uiso 1 1 calc R U . . .
C40 C 0.1441(3) 0.2628(4) 0.4178(4) 0.1452(18) Uani 1 1 d . U . . .
H40A H 0.0949 0.3388 0.3802 0.218 Uiso 1 1 calc R U . . .
H40B H 0.1390 0.2526 0.4831 0.218 Uiso 1 1 calc R U . . .
H40C H 0.1282 0.2103 0.4087 0.218 Uiso 1 1 calc R U . . .
C1_1 C 0.5106(5) 0.0572(6) 0.6560(5) 0.213(4) Uani 0.695(4) 1 d DG U P A 1
H1_1 H 0.5823 0.0254 0.6453 0.256 Uiso 0.695(4) 1 calc R U P A 1
C2_1 C 0.4446(7) 0.1700(6) 0.6029(4) 0.181(3) Uani 0.695(4) 1 d DG U P A 1
H2_1 H 0.4722 0.2137 0.5566 0.217 Uiso 0.695(4) 1 calc R U P A 1
C3_1 C 0.3375(6) 0.2175(4) 0.6189(5) 0.196(3) Uani 0.695(4) 1 d DG U P A 1
H3_1 H 0.2934 0.2930 0.5833 0.235 Uiso 0.695(4) 1 calc R U P A 1
C4_1 C 0.2963(5) 0.1522(4) 0.6881(5) 0.191(3) Uani 0.695(4) 1 d DG U P A 1
H4_1 H 0.2246 0.1840 0.6988 0.230 Uiso 0.695(4) 1 calc R U P A 1
C5_1 C 0.3622(4) 0.0394(4) 0.7412(4) 0.156(2) Uani 0.695(4) 1 d DG U P A 1
N1_1 N 0.4694(4) -0.0081(4) 0.7252(5) 0.169(2) Uani 0.695(4) 1 d DG U P A 1
Cl1_1 Cl 0.3191(2) -0.0449(3) 0.82374(18) 0.2017(13) Uani 0.695(4) 1 d D U P A
1
C1A_1 C 0.2795(7) 0.1975(12) 0.6476(12) 0.194(5) Uani 0.305(4) 1 d DG U P A 2
H1A_1 H 0.2304 0.2708 0.6120 0.233 Uiso 0.305(4) 1 calc R U P A 2
C2A_1 C 0.2456(7) 0.1191(15) 0.7067(13) 0.180(5) Uani 0.305(4) 1 d DG U P A 2
H2A_1 H 0.1738 0.1399 0.7106 0.215 Uiso 0.305(4) 1 calc R U P A 2
C3A_1 C 0.3190(10) 0.0096(14) 0.7598(13) 0.186(5) Uani 0.305(4) 1 d DG U P A 2
H3A_1 H 0.2963 -0.0428 0.7993 0.223 Uiso 0.305(4) 1 calc R U P A 2
C4A_1 C 0.4263(9) -0.0215(10) 0.7539(11) 0.156(4) Uani 0.305(4) 1 d DG U P A 2
H4A_1 H 0.4754 -0.0948 0.7894 0.188 Uiso 0.305(4) 1 calc R U P A 2
C5A_1 C 0.4602(7) 0.0569(8) 0.6948(10) 0.179(4) Uani 0.305(4) 1 d DG U P A 2
N1A_1 N 0.3867(8) 0.1664(9) 0.6416(11) 0.198(4) Uani 0.305(4) 1 d DG U P A 2
Cl1A_1 Cl 0.5882(5) 0.0100(6) 0.6729(6) 0.219(3) Uani 0.305(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C32 1.358(3) . ?
O5 C37 1.413(3) . ?
O3 C22 1.363(2) . ?
O3 C27 1.423(3) . ?
O1 C12 1.367(3) . ?
O1 C17 1.412(3) . ?
O7 C42 1.364(3) . ?
O7 C47 1.417(3) . ?
O8 C44 1.368(3) . ?
O8 C49 1.425(3) . ?
O4 C24 1.376(3) . ?
O4 C29 1.410(3) . ?
O2 C14 1.372(3) . ?
O2 C19 1.409(3) . ?
O6 C34 1.377(3) . ?
O6 C39 1.402(3) . ?
C21 C26 1.382(3) . ?
C21 C22 1.418(3) . ?
C21 C3 1.540(3) . ?
C7 C6 1.534(3) . ?
C7 C8 1.540(3) . ?
C7 C41 1.542(3) . ?
C7 C9 1.544(3) . ?
C3 C4 1.534(3) . ?
C3 C9 1.535(3) . ?
C3 C2 1.541(3) . ?
C11 C16 1.377(3) . ?
C11 C12 1.411(3) . ?
C11 C1 1.540(3) . ?
C5 C31 1.537(3) . ?
C5 C6 1.539(3) . ?
C5 C4 1.541(3) . ?
C5 C10 1.541(3) . ?
C31 C36 1.383(3) . ?
C31 C32 1.417(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 C2 1.542(3) . ?
C1 C10 1.543(3) . ?
C1 C8 1.544(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 C23 1.377(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C41 C46 1.383(3) . ?
C41 C42 1.412(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C36 C35 1.394(3) . ?
C36 H36 0.9300 . ?
C26 C25 1.398(3) . ?
C26 H26 0.9300 . ?
C12 C13 1.388(3) . ?
C42 C43 1.383(3) . ?
C16 C15 1.397(3) . ?
C16 H16 0.9300 . ?
C44 C45 1.371(3) . ?
C44 C43 1.380(3) . ?
C32 C33 1.380(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C25 C24 1.373(3) . ?
C25 H25 0.9300 . ?
C35 C34 1.380(3) . ?
C35 H35 0.9300 . ?
C43 H43 0.9300 . ?
C46 C45 1.386(3) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
C34 C33 1.374(3) . ?
C33 H33 0.9300 . ?
C15 C14 1.372(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.372(3) . ?
C37 C38 1.497(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C13 H13 0.9300 . ?
C27 C28 1.493(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C49 C50 1.501(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C47 C48 1.490(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C17 C18 1.485(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C29 C30 1.502(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C19 C20 1.506(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C39 C40 1.512(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C1_1 C2_1 1.3900 . ?
C1_1 N1_1 1.3900 . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9300 . ?
C5_1 N1_1 1.3900 . ?
C5_1 Cl1_1 1.658(5) . ?
C1A_1 C2A_1 1.3900 . ?
C1A_1 N1A_1 1.3900 . ?
C1A_1 H1A_1 0.9300 . ?
C2A_1 C3A_1 1.3900 . ?
C2A_1 H2A_1 0.9300 . ?
C3A_1 C4A_1 1.3900 . ?
C3A_1 H3A_1 0.9300 . ?
C4A_1 C5A_1 1.3900 . ?
C4A_1 H4A_1 0.9300 . ?
C5A_1 N1A_1 1.3900 . ?
C5A_1 Cl1A_1 1.669(7) . ?

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
C32 O5 C37 120.21(18) . . ?
C22 O3 C27 118.90(17) . . ?
C12 O1 C17 119.79(18) . . ?
C42 O7 C47 121.09(18) . . ?
C44 O8 C49 118.1(2) . . ?
C24 O4 C29 118.7(2) . . ?
C14 O2 C19 118.3(2) . . ?
C34 O6 C39 118.8(2) . . ?
C26 C21 C22 115.50(18) . . ?
C26 C21 C3 122.08(17) . . ?
C22 C21 C3 122.40(17) . . ?
C6 C7 C8 109.50(17) . . ?
C6 C7 C41 109.92(15) . . ?
C8 C7 C41 111.20(16) . . ?
C6 C7 C9 107.99(15) . . ?
C8 C7 C9 107.67(16) . . ?
C41 C7 C9 110.48(17) . . ?
C4 C3 C9 107.21(15) . . ?
C4 C3 C21 110.04(15) . . ?
C9 C3 C21 111.65(16) . . ?
C4 C3 C2 109.94(16) . . ?
C9 C3 C2 107.47(16) . . ?
C21 C3 C2 110.45(15) . . ?
C16 C11 C12 115.52(18) . . ?
C16 C11 C1 122.01(18) . . ?
C12 C11 C1 122.47(18) . . ?
C31 C5 C6 111.10(15) . . ?
C31 C5 C4 109.23(15) . . ?
C6 C5 C4 110.08(16) . . ?
C31 C5 C10 111.59(17) . . ?
C6 C5 C10 107.82(16) . . ?
C4 C5 C10 106.94(16) . . ?
C36 C31 C32 115.68(19) . . ?
C36 C31 C5 122.52(18) . . ?
C32 C31 C5 121.80(18) . . ?
C7 C6 C5 110.92(15) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C11 C1 C2 109.33(15) . . ?
C11 C1 C10 111.24(16) . . ?
C2 C1 C10 107.49(15) . . ?
C11 C1 C8 111.11(16) . . ?
C2 C1 C8 109.67(16) . . ?
C10 C1 C8 107.91(15) . . ?
C7 C8 C1 110.79(16) . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O3 C22 C23 122.02(19) . . ?
O3 C22 C21 116.89(18) . . ?
C23 C22 C21 121.08(19) . . ?
C3 C2 C1 110.93(15) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C46 C41 C42 115.08(19) . . ?
C46 C41 C7 122.18(19) . . ?
C42 C41 C7 122.73(19) . . ?
C3 C9 C7 113.42(16) . . ?
C3 C9 H9A 108.9 . . ?
C7 C9 H9A 108.9 . . ?
C3 C9 H9B 108.9 . . ?
C7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C3 C4 C5 111.50(15) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C10 C1 112.99(16) . . ?
C5 C10 H10A 109.0 . . ?
C1 C10 H10A 109.0 . . ?
C5 C10 H10B 109.0 . . ?
C1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C31 C36 C35 123.9(2) . . ?
C31 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C21 C26 C25 124.0(2) . . ?
C21 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
O1 C12 C13 121.6(2) . . ?
O1 C12 C11 117.19(18) . . ?
C13 C12 C11 121.2(2) . . ?
O7 C42 C43 122.0(2) . . ?
O7 C42 C41 116.50(18) . . ?
C43 C42 C41 121.5(2) . . ?
C11 C16 C15 124.0(2) . . ?
C11 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
O8 C44 C45 124.8(2) . . ?
O8 C44 C43 115.7(2) . . ?
C45 C44 C43 119.5(2) . . ?
O5 C32 C33 121.84(19) . . ?
O5 C32 C31 117.04(18) . . ?
C33 C32 C31 121.1(2) . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C34 C35 C36 118.2(2) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C41 C46 C45 124.2(2) . . ?
C41 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C25 C24 O4 125.4(2) . . ?
C25 C24 C23 120.0(2) . . ?
O4 C24 C23 114.6(2) . . ?
C44 C45 C46 118.9(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C33 C34 O6 114.8(2) . . ?
C33 C34 C35 120.1(2) . . ?
O6 C34 C35 125.0(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C14 O2 124.4(2) . . ?
C15 C14 C13 119.9(2) . . ?
O2 C14 C13 115.7(2) . . ?
O5 C37 C38 106.9(2) . . ?
O5 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O5 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O3 C27 C28 107.0(2) . . ?
O3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
O8 C49 C50 106.8(3) . . ?
O8 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O8 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
O7 C47 C48 107.1(2) . . ?
O7 C47 H47A 110.3 . . ?
C48 C47 H47A 110.3 . . ?
O7 C47 H47B 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C17 C18 107.4(2) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O4 C29 C30 107.1(3) . . ?
O4 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
O2 C19 C20 108.1(3) . . ?
O2 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O2 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C39 C40 106.5(2) . . ?
O6 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O6 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2_1 C1_1 N1_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
N1_1 C1_1 H1_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 N1_1 120.0 . . ?
C4_1 C5_1 Cl1_1 123.0(3) . . ?
N1_1 C5_1 Cl1_1 116.9(3) . . ?
C5_1 N1_1 C1_1 120.0 . . ?
C2A_1 C1A_1 N1A_1 120.0 . . ?
C2A_1 C1A_1 H1A_1 120.0 . . ?
N1A_1 C1A_1 H1A_1 120.0 . . ?
C1A_1 C2A_1 C3A_1 120.0 . . ?
C1A_1 C2A_1 H2A_1 120.0 . . ?
C3A_1 C2A_1 H2A_1 120.0 . . ?
C2A_1 C3A_1 C4A_1 120.0 . . ?
C2A_1 C3A_1 H3A_1 120.0 . . ?
C4A_1 C3A_1 H3A_1 120.0 . . ?
C5A_1 C4A_1 C3A_1 120.0 . . ?
C5A_1 C4A_1 H4A_1 120.0 . . ?
C3A_1 C4A_1 H4A_1 120.0 . . ?
N1A_1 C5A_1 C4A_1 120.0 . . ?
N1A_1 C5A_1 Cl1A_1 120.6(4) . . ?
C4A_1 C5A_1 Cl1A_1 118.2(4) . . ?
C5A_1 N1A_1 C1A_1 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C21 C3 C4 -116.6(2) . . . . ?
C22 C21 C3 C4 61.6(2) . . . . ?
C26 C21 C3 C9 2.3(3) . . . . ?
C22 C21 C3 C9 -179.44(17) . . . . ?
C26 C21 C3 C2 121.8(2) . . . . ?
C22 C21 C3 C2 -59.9(2) . . . . ?
C6 C5 C31 C36 123.7(2) . . . . ?
C4 C5 C31 C36 -114.7(2) . . . . ?
C10 C5 C31 C36 3.3(3) . . . . ?
C6 C5 C31 C32 -56.0(2) . . . . ?
C4 C5 C31 C32 65.6(2) . . . . ?
C10 C5 C31 C32 -176.35(18) . . . . ?
C8 C7 C6 C5 60.1(2) . . . . ?
C41 C7 C6 C5 -177.50(16) . . . . ?
C9 C7 C6 C5 -56.9(2) . . . . ?
C31 C5 C6 C7 179.11(15) . . . . ?
C4 C5 C6 C7 58.0(2) . . . . ?
C10 C5 C6 C7 -58.3(2) . . . . ?
C16 C11 C1 C2 115.1(2) . . . . ?
C12 C11 C1 C2 -63.9(2) . . . . ?
C16 C11 C1 C10 -3.5(3) . . . . ?
C12 C11 C1 C10 177.57(18) . . . . ?
C16 C11 C1 C8 -123.7(2) . . . . ?
C12 C11 C1 C8 57.3(3) . . . . ?
C6 C7 C8 C1 -59.7(2) . . . . ?
C41 C7 C8 C1 178.68(16) . . . . ?
C9 C7 C8 C1 57.5(2) . . . . ?
C11 C1 C8 C7 179.83(16) . . . . ?
C2 C1 C8 C7 -59.2(2) . . . . ?
C10 C1 C8 C7 57.6(2) . . . . ?
C27 O3 C22 C23 9.1(3) . . . . ?
C27 O3 C22 C21 -170.2(2) . . . . ?
C26 C21 C22 O3 178.32(17) . . . . ?
C3 C21 C22 O3 0.0(3) . . . . ?
C26 C21 C22 C23 -1.0(3) . . . . ?
C3 C21 C22 C23 -179.32(19) . . . . ?
C4 C3 C2 C1 58.3(2) . . . . ?
C9 C3 C2 C1 -58.1(2) . . . . ?
C21 C3 C2 C1 179.91(16) . . . . ?
C11 C1 C2 C3 -178.47(16) . . . . ?
C10 C1 C2 C3 -57.6(2) . . . . ?
C8 C1 C2 C3 59.5(2) . . . . ?
C6 C7 C41 C46 117.3(2) . . . . ?
C8 C7 C41 C46 -121.3(2) . . . . ?
C9 C7 C41 C46 -1.8(3) . . . . ?
C6 C7 C41 C42 -61.3(2) . . . . ?
C8 C7 C41 C42 60.1(2) . . . . ?
C9 C7 C41 C42 179.59(17) . . . . ?
C4 C3 C9 C7 -59.0(2) . . . . ?
C21 C3 C9 C7 -179.62(15) . . . . ?
C2 C3 C9 C7 59.1(2) . . . . ?
C6 C7 C9 C3 59.1(2) . . . . ?
C8 C7 C9 C3 -59.0(2) . . . . ?
C41 C7 C9 C3 179.35(15) . . . . ?
C9 C3 C4 C5 57.7(2) . . . . ?
C21 C3 C4 C5 179.28(15) . . . . ?
C2 C3 C4 C5 -58.9(2) . . . . ?
C31 C5 C4 C3 179.06(15) . . . . ?
C6 C5 C4 C3 -58.7(2) . . . . ?
C10 C5 C4 C3 58.2(2) . . . . ?
C31 C5 C10 C1 -179.27(15) . . . . ?
C6 C5 C10 C1 58.5(2) . . . . ?
C4 C5 C10 C1 -59.9(2) . . . . ?
C11 C1 C10 C5 179.66(16) . . . . ?
C2 C1 C10 C5 60.0(2) . . . . ?
C8 C1 C10 C5 -58.2(2) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C5 C31 C36 C35 -179.0(2) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
C3 C21 C26 C25 178.24(19) . . . . ?
C17 O1 C12 C13 17.3(4) . . . . ?
C17 O1 C12 C11 -164.9(2) . . . . ?
C16 C11 C12 O1 -178.40(19) . . . . ?
C1 C11 C12 O1 0.6(3) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C1 C11 C12 C13 178.5(2) . . . . ?
C47 O7 C42 C43 2.8(3) . . . . ?
C47 O7 C42 C41 -176.5(2) . . . . ?
C46 C41 C42 O7 178.72(18) . . . . ?
C7 C41 C42 O7 -2.6(3) . . . . ?
C46 C41 C42 C43 -0.6(3) . . . . ?
C7 C41 C42 C43 178.12(19) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C1 C11 C16 C15 -178.6(2) . . . . ?
C49 O8 C44 C45 -8.8(3) . . . . ?
C49 O8 C44 C43 171.9(2) . . . . ?
C37 O5 C32 C33 -9.6(3) . . . . ?
C37 O5 C32 C31 171.74(19) . . . . ?
C36 C31 C32 O5 176.75(18) . . . . ?
C5 C31 C32 O5 -3.6(3) . . . . ?
C36 C31 C32 C33 -1.9(3) . . . . ?
C5 C31 C32 C33 177.78(19) . . . . ?
O3 C22 C23 C24 -178.0(2) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C21 C26 C25 C24 0.9(3) . . . . ?
C31 C36 C35 C34 1.0(4) . . . . ?
O8 C44 C43 C42 178.3(2) . . . . ?
C45 C44 C43 C42 -1.0(3) . . . . ?
O7 C42 C43 C44 -178.2(2) . . . . ?
C41 C42 C43 C44 1.1(3) . . . . ?
C42 C41 C46 C45 0.1(3) . . . . ?
C7 C41 C46 C45 -178.7(2) . . . . ?
C26 C25 C24 O4 179.7(2) . . . . ?
C26 C25 C24 C23 -0.6(3) . . . . ?
C29 O4 C24 C25 8.1(4) . . . . ?
C29 O4 C24 C23 -171.6(2) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C22 C23 C24 O4 179.3(2) . . . . ?
O8 C44 C45 C46 -178.8(2) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C41 C46 C45 C44 0.0(3) . . . . ?
C39 O6 C34 C33 -173.4(3) . . . . ?
C39 O6 C34 C35 6.1(4) . . . . ?
C36 C35 C34 C33 -1.6(4) . . . . ?
C36 C35 C34 O6 179.0(2) . . . . ?
O6 C34 C33 C32 179.9(2) . . . . ?
C35 C34 C33 C32 0.4(4) . . . . ?
O5 C32 C33 C34 -177.2(2) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C11 C16 C15 C14 -0.1(4) . . . . ?
C16 C15 C14 O2 179.7(2) . . . . ?
C16 C15 C14 C13 -0.1(4) . . . . ?
C19 O2 C14 C15 -2.8(4) . . . . ?
C19 O2 C14 C13 177.0(2) . . . . ?
C32 O5 C37 C38 178.71(19) . . . . ?
C15 C14 C13 C12 0.0(4) . . . . ?
O2 C14 C13 C12 -179.9(2) . . . . ?
O1 C12 C13 C14 178.1(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C22 O3 C27 C28 171.8(2) . . . . ?
C44 O8 C49 C50 -178.9(2) . . . . ?
C42 O7 C47 C48 165.5(3) . . . . ?
C12 O1 C17 C18 168.0(3) . . . . ?
C24 O4 C29 C30 173.3(2) . . . . ?
C14 O2 C19 C20 -177.5(3) . . . . ?
C34 O6 C39 C40 178.0(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 N1_1 0.0 . . . . ?
C3_1 C4_1 C5_1 Cl1_1 -178.9(5) . . . . ?
C4_1 C5_1 N1_1 C1_1 0.0 . . . . ?
Cl1_1 C5_1 N1_1 C1_1 179.0(5) . . . . ?
C2_1 C1_1 N1_1 C5_1 0.0 . . . . ?
N1A_1 C1A_1 C2A_1 C3A_1 0.0 . . . . ?
C1A_1 C2A_1 C3A_1 C4A_1 0.0 . . . . ?
C2A_1 C3A_1 C4A_1 C5A_1 0.0 . . . . ?
C3A_1 C4A_1 C5A_1 N1A_1 0.0 . . . . ?
C3A_1 C4A_1 C5A_1 Cl1A_1 -167.7(13) . . . . ?
C4A_1 C5A_1 N1A_1 C1A_1 0.0 . . . . ?
Cl1A_1 C5A_1 N1A_1 C1A_1 167.4(13) . . . . ?
C2A_1 C1A_1 N1A_1 C5A_1 0.0 . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_1947-1
_database_code_depnum_ccdc_archive 'CCDC 2126633'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C50 H64 O8), 2(C9 H13 N)'
_chemical_formula_sum            'C118 H154 N2 O16'
_chemical_formula_weight         1856.42
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4846(4)
_cell_length_b                   14.6777(5)
_cell_length_c                   15.3743(5)
_cell_angle_alpha                66.810(3)
_cell_angle_beta                 80.771(3)
_cell_angle_gamma                62.298(3)
_cell_volume                     2659.08(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    41564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9880
_cell_measurement_theta_min      3.1220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26214
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69076
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.272
_diffrn_reflns_theta_min         3.128
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                18821
_reflns_number_total             20308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 8198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         20308
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²+1.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C114-C112
 2.5 with sigma of 0.02
 C117-C112
 1.5 with sigma of 0.02
 H1A-H95
 2.3 with sigma of 0.01
3. Rigid bond restraints
 N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C117) = Uanis(C112) = Uanis(C115) = Uanis(C116)
5.a Ternary CH refined with riding coordinates:
 C87(H87), C114(H114)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C10(H10N,H10O), C13(H13A,H13B), C15(H15A,H15B),
 C16(H16A,H16B), C27(H27A,H27B), C28(H28A,H28B), C33(H33A,H33B), C38(H38A,H38B),
  C39(H39A,H39B), C42(H42A,H42B), C43(H43A,H43B), C46(H46A,H46B), C52(H52A,
 H52B), C60(H60A,H60B), C62(H62A,H62B), C66(H66A,H66B), C73(H73A,H73B),
 C75(H75A,H75B), C76(H76A,H76B), C81(H81A,H81B), C83(H83A,H83B), C86(H86A,H86B),
  C89(H89A,H89B), C93(H93A,H93B), C98(H98A,H98B), C102(H10D,H10E), C103(H10F,
 H10G), C117(H11D,H11E)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C11(H11), C18(H18), C21(H21), C26(H26), C31(H31),
 C35(H35), C40(H40), C44(H44), C47(H47), C51(H51), C53(H53), C55(H55), C58(H58),
  C61(H61), C65(H65), C67(H67), C77(H77), C80(H80), C82(H82), C88(H88),
 C91(H91), C94(H94), C95(H95), C99(H99), C104(H104), C108(H108), C110(H110),
 C111(H111), C113(H113), C115(H115), C116(H116)
5.d X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
5.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C),
 C100(H10P,H10Q,H10R), C101(H10A,H10B,H10C), C105(H10H,H10I,H10J), C106(H10K,
 H10L,H10M), C107(H10S,H10T,H10U), C109(H10V,H10W,H10X), C118(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6365(3) 0.5659(3) 0.0305(3) 0.0256(8) Uani 1 1 d . U . . .
H1 H 0.657419 0.498342 0.080764 0.031 Uiso 1 1 calc R U . . .
O1 O 1.0244(2) 0.4833(2) 0.1290(2) 0.0293(6) Uani 1 1 d . U . . .
O2 O 0.8754(3) 0.0559(3) 0.5632(2) 0.0366(7) Uani 1 1 d . U . . .
O3 O 0.3734(2) 0.1544(2) 1.0234(2) 0.0316(7) Uani 1 1 d . U . . .
O4 O 0.1402(2) 0.5753(2) 0.5076(2) 0.0304(6) Uani 1 1 d . U . . .
C2 C 0.6477(3) 0.6504(3) 0.0412(3) 0.0225(8) Uani 1 1 d . U . . .
O5 O 0.5333(3) 0.2736(3) 0.6584(3) 0.0398(8) Uani 1 1 d . U . . .
O6 O 0.5273(3) 0.6990(3) -0.2125(2) 0.0396(8) Uani 1 1 d . U . . .
O7 O 0.8504(3) 0.4130(2) 0.4877(2) 0.0348(7) Uani 1 1 d . U . . .
O8 O 0.6280(3) 0.8347(2) -0.0316(2) 0.0324(7) Uani 1 1 d . U . . .
O9 O 1.2415(2) 0.6427(3) 0.1295(3) 0.0361(7) Uani 1 1 d . U . . .
O10 O -0.2411(3) 0.3331(3) 0.8728(3) 0.0473(9) Uani 1 1 d . U . . .
O11 O -0.0275(2) 0.4954(3) 0.8721(2) 0.0332(7) Uani 1 1 d . U . . .
C3 C 0.2153(3) 0.6852(3) 0.6424(3) 0.0278(8) Uani 1 1 d . U . . .
H3 H 0.242713 0.663064 0.701952 0.033 Uiso 1 1 calc R U . . .
O12 O 0.4630(3) 0.2987(3) 1.2055(2) 0.0392(8) Uani 1 1 d . U . . .
O13 O 0.4637(2) 0.7172(3) 0.3343(3) 0.0376(8) Uani 1 1 d . U . . .
O14 O 0.6387(3) -0.0472(3) 0.5874(3) 0.0466(9) Uani 1 1 d . U . . .
O15 O 0.3615(3) 1.0371(3) 0.4054(3) 0.0505(10) Uani 1 1 d . U . . .
C4 C 0.3008(3) 0.3554(3) 0.8600(3) 0.0227(8) Uani 1 1 d . U . . .
C5 C 0.1993(3) 0.3423(3) 0.8831(3) 0.0221(7) Uani 1 1 d . U . . .
H5A H 0.150585 0.395916 0.910378 0.027 Uiso 1 1 calc R U . . .
H5B H 0.214149 0.268987 0.929320 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7947(3) 0.3801(3) 0.3710(3) 0.0244(8) Uani 1 1 d . U . . .
C7 C 0.8475(3) 0.6285(3) 0.2006(3) 0.0217(7) Uani 1 1 d . U . . .
C8 C 0.5956(3) 0.5771(4) -0.0517(3) 0.0287(8) Uani 1 1 d . U . . .
H8 H 0.589530 0.518352 -0.055356 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2742(3) 0.4718(3) 0.7846(3) 0.0223(8) Uani 1 1 d . U . . .
H9A H 0.225289 0.526723 0.810489 0.027 Uiso 1 1 calc R U . . .
H9B H 0.337240 0.482031 0.769942 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6190(4) 0.2898(4) 0.6086(4) 0.0427(12) Uani 1 1 d . U . . .
H10N H 0.617945 0.293746 0.544225 0.051 Uiso 1 1 calc R U . . .
H10O H 0.684274 0.229129 0.639612 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1921(3) 0.7927(4) 0.5793(3) 0.0303(9) Uani 1 1 d . U . . .
H11 H 0.205375 0.839755 0.596409 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5849(3) 0.7919(3) 0.3058(3) 0.0254(8) Uani 1 1 d . U . . .
C13 C 0.8736(4) -0.0258(4) 0.5343(4) 0.0369(10) Uani 1 1 d . U . . .
H13A H 0.919667 -0.034620 0.481905 0.044 Uiso 1 1 calc R U . . .
H13B H 0.803494 -0.002841 0.514091 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8376(3) 0.3401(3) 0.4625(3) 0.0264(8) Uani 1 1 d . U . . .
O16 O 0.1236(3) 0.9305(2) 0.4226(2) 0.0351(7) Uani 1 1 d . U . . .
C15 C 0.7664(3) 0.7145(3) 0.2420(3) 0.0254(8) Uani 1 1 d . U . . .
H15A H 0.796289 0.705839 0.298587 0.031 Uiso 1 1 calc R U . . .
H15B H 0.751149 0.788210 0.196364 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1260(3) 0.4754(3) 0.7183(3) 0.0219(7) Uani 1 1 d . U . . .
H16A H 0.076160 0.530763 0.743291 0.026 Uiso 1 1 calc R U . . .
H16B H 0.095050 0.485453 0.661758 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6154(3) 0.7506(3) -0.0378(3) 0.0250(8) Uani 1 1 d . U . . .
C18 C 0.1292(3) 0.7562(3) 0.4672(3) 0.0275(8) Uani 1 1 d . U . . .
H18 H 0.098512 0.780808 0.408537 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0479(3) 0.3468(3) 0.8159(3) 0.0231(8) Uani 1 1 d . U . . .
C20 C 1.0381(3) 0.5614(3) 0.1457(3) 0.0244(8) Uani 1 1 d . U . . .
C21 C 0.3954(4) 0.1136(4) 0.6855(3) 0.0307(9) Uani 1 1 d . U . . .
H21 H 0.332005 0.112590 0.707041 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6642(3) 0.7032(3) 0.2670(3) 0.0235(8) Uani 1 1 d . U . . .
C23 C 0.9503(3) 0.6378(3) 0.1776(3) 0.0245(8) Uani 1 1 d . U . . .
C24 C 0.4869(3) 0.7958(4) 0.3385(3) 0.0322(9) Uani 1 1 d . U . . .
C25 C 0.2267(3) 0.4908(3) 0.6927(3) 0.0230(8) Uani 1 1 d . U . . .
C26 C 0.0330(3) 0.2665(3) 0.8010(3) 0.0289(9) Uani 1 1 d . U . . .
H26 H 0.088026 0.217117 0.777738 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6173(3) 0.7197(3) 0.1755(3) 0.0242(8) Uani 1 1 d . U . . .
H27A H 0.600760 0.793771 0.130072 0.029 Uiso 1 1 calc R U . . .
H27B H 0.553187 0.711693 0.189654 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3059(3) 0.4034(3) 0.6533(3) 0.0255(8) Uani 1 1 d . U . . .
H28A H 0.368528 0.414141 0.636547 0.031 Uiso 1 1 calc R U . . .
H28B H 0.276730 0.412304 0.596236 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1438(3) 0.6479(3) 0.1467(3) 0.0268(8) Uani 1 1 d . U . . .
C30 C 0.8488(3) 0.1598(3) 0.4974(3) 0.0298(9) Uani 1 1 d . U . . .
C31 C -0.0599(4) 0.2566(4) 0.8193(3) 0.0329(9) Uani 1 1 d . U . . .
H31 H -0.065761 0.201244 0.808833 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7688(3) 0.4978(3) 0.3001(3) 0.0232(8) Uani 1 1 d . U . . .
C33 C 0.6189(4) -0.1341(4) 0.5876(4) 0.0436(12) Uani 1 1 d . U . . .
H33A H 0.556386 -0.103561 0.550005 0.052 Uiso 1 1 calc R U . . .
H33B H 0.608930 -0.177228 0.651719 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4249(3) 0.3193(4) 1.1201(3) 0.0291(9) Uani 1 1 d . U . . .
C35 C 0.4674(4) 0.0300(4) 0.6530(3) 0.0325(9) Uani 1 1 d . U . . .
H35 H 0.451229 -0.024333 0.652945 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5649(3) 0.6754(4) -0.1261(3) 0.0293(9) Uani 1 1 d . U . . .
C37 C 0.1495(3) 0.8278(3) 0.4922(3) 0.0292(9) Uani 1 1 d . U . . .
C38 C 0.3790(3) 0.2713(3) 0.8176(3) 0.0239(8) Uani 1 1 d . U . . .
H38A H 0.396462 0.197143 0.863257 0.029 Uiso 1 1 calc R U . . .
H38B H 0.442571 0.280522 0.803637 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8697(3) 0.5116(3) 0.2761(3) 0.0231(8) Uani 1 1 d . U . . .
H39A H 0.919698 0.455489 0.251973 0.028 Uiso 1 1 calc R U . . .
H39B H 0.899776 0.501754 0.333009 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4198(4) 0.2307(3) 1.1130(3) 0.0300(9) Uani 1 1 d . U . . .
H40 H 0.442233 0.163620 1.163899 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3884(4) 0.5928(4) 0.3879(4) 0.0442(12) Uani 1 1 d . U . . .
H41A H 0.384706 0.597840 0.324292 0.066 Uiso 1 1 calc R U . . .
H41B H 0.333534 0.576769 0.423681 0.066 Uiso 1 1 calc R U . . .
H41C H 0.454686 0.534920 0.416716 0.066 Uiso 1 1 calc R U . . .
C42 C 0.6895(3) 0.5861(3) 0.3407(3) 0.0240(8) Uani 1 1 d . U . . .
H42A H 0.625933 0.576943 0.356556 0.029 Uiso 1 1 calc R U . . .
H42B H 0.718546 0.576404 0.398107 0.029 Uiso 1 1 calc R U . . .
C43 C 1.1140(4) 0.3907(4) 0.1190(3) 0.0326(9) Uani 1 1 d . U . . .
H43A H 1.160796 0.353554 0.173672 0.039 Uiso 1 1 calc R U . . .
H43B H 1.151034 0.414249 0.062885 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5737(4) 0.7641(4) -0.1192(3) 0.0316(9) Uani 1 1 d . U . . .
H44 H 0.551461 0.831758 -0.169434 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1497(3) 0.3599(3) 0.7920(3) 0.0231(8) Uani 1 1 d . U . . .
C46 C 0.4001(4) 0.0546(4) 1.1048(4) 0.0403(11) Uani 1 1 d . U . . .
H46A H 0.358840 0.070127 1.157946 0.048 Uiso 1 1 calc R U . . .
H46B H 0.473289 0.021796 1.122061 0.048 Uiso 1 1 calc R U . . .
C47 C 1.0602(3) 0.7265(3) 0.1741(3) 0.0265(8) Uani 1 1 d . U . . .
H47 H 1.066499 0.782917 0.182274 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3342(3) 0.2857(3) 0.7262(3) 0.0251(8) Uani 1 1 d . U . . .
C49 C 0.5615(4) 0.0292(4) 0.6214(3) 0.0345(10) Uani 1 1 d . U . . .
C50 C 0.3816(3) 0.2405(3) 1.0309(3) 0.0263(8) Uani 1 1 d . U . . .
C51 C -0.1327(3) 0.4102(4) 0.8697(3) 0.0332(9) Uani 1 1 d . U . . .
H51 H -0.188511 0.459338 0.892644 0.040 Uiso 1 1 calc R U . . .
C52 C 0.1008(4) 0.6084(4) 0.4146(3) 0.0365(10) Uani 1 1 d . U . . .
H52A H 0.139784 0.641678 0.366641 0.044 Uiso 1 1 calc R U . . .
H52B H 0.027821 0.661449 0.407359 0.044 Uiso 1 1 calc R U . . .
C53 C 0.4134(4) 0.8792(4) 0.3710(4) 0.0441(12) Uani 1 1 d . U . . .
H53 H 0.348911 0.880546 0.391476 0.053 Uiso 1 1 calc R U . . .
C54 C 0.4138(3) 0.1982(3) 0.6873(3) 0.0285(8) Uani 1 1 d . U . . .
C55 C 1.1335(3) 0.5649(4) 0.1327(3) 0.0297(9) Uani 1 1 d . U . . .
H55 H 1.190626 0.511814 0.114663 0.036 Uiso 1 1 calc R U . . .
C56 C -0.1433(4) 0.3295(4) 0.8529(3) 0.0351(10) Uani 1 1 d . U . . .
C57 C 0.4382(4) 0.9600(4) 0.3723(4) 0.0386(10) Uani 1 1 d . U . . .
C58 C 0.9649(3) 0.7194(3) 0.1893(3) 0.0241(8) Uani 1 1 d . U . . .
H58 H 0.908623 0.772334 0.208159 0.029 Uiso 1 1 calc R U . . .
C59 C 0.1547(3) 0.6495(3) 0.5299(3) 0.0267(8) Uani 1 1 d . U . . .
C60 C 0.8895(4) 0.3821(4) 0.5788(3) 0.0378(11) Uani 1 1 d . U . . .
H60A H 0.963072 0.330987 0.585042 0.045 Uiso 1 1 calc R U . . .
H60B H 0.852584 0.346165 0.627076 0.045 Uiso 1 1 calc R U . . .
C61 C 0.5323(4) 0.9591(4) 0.3412(3) 0.0338(9) Uani 1 1 d . U . . .
H61 H 0.548804 1.013169 0.341357 0.041 Uiso 1 1 calc R U . . .
C62 C 0.2307(3) 0.2737(3) 0.7516(3) 0.0233(8) Uani 1 1 d . U . . .
H62A H 0.201161 0.281649 0.695254 0.028 Uiso 1 1 calc R U . . .
H62B H 0.246071 0.200259 0.797768 0.028 Uiso 1 1 calc R U . . .
C63 C -0.0389(3) 0.4183(4) 0.8524(3) 0.0297(9) Uani 1 1 d . U . . .
C64 C -0.3666(5) 0.2680(5) 0.9017(6) 0.0655(19) Uani 1 1 d . U . . .
H64A H -0.413795 0.340848 0.862134 0.098 Uiso 1 1 calc R U . . .
H64B H -0.372698 0.263142 0.966343 0.098 Uiso 1 1 calc R U . . .
H64C H -0.383623 0.214531 0.896321 0.098 Uiso 1 1 calc R U . . .
C65 C 0.5835(4) 0.1114(4) 0.6223(3) 0.0358(10) Uani 1 1 d . U . . .
H65 H 0.647142 0.111525 0.600610 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4666(4) 0.3861(4) 1.2216(4) 0.0434(12) Uani 1 1 d . U . . .
H66A H 0.397478 0.447294 1.213474 0.052 Uiso 1 1 calc R U . . .
H66B H 0.512439 0.412344 1.177203 0.052 Uiso 1 1 calc R U . . .
C67 C 0.8636(3) 0.2313(4) 0.5240(3) 0.0297(9) Uani 1 1 d . U . . .
H67 H 0.891315 0.206827 0.584033 0.036 Uiso 1 1 calc R U . . .
C68 C 0.5126(4) 0.1926(4) 0.6548(3) 0.0326(9) Uani 1 1 d . U . . .
C69 C -0.0815(4) 1.0748(4) 0.1746(4) 0.0494(11) Uani 1 1 d . U . . .
C70 C 0.7115(5) -0.2056(5) 0.5463(5) 0.0589(16) Uani 1 1 d . U . . .
H70A H 0.718001 -0.163327 0.481602 0.088 Uiso 1 1 calc R U . . .
H70B H 0.702366 -0.267405 0.548937 0.088 Uiso 1 1 calc R U . . .
H70C H 0.773414 -0.231985 0.581872 0.088 Uiso 1 1 calc R U . . .
C71 C 0.5070(5) 0.3406(5) 1.3212(4) 0.0587(16) Uani 1 1 d . U . . .
H71A H 0.574350 0.278546 1.328886 0.088 Uiso 1 1 calc R U . . .
H71B H 0.459672 0.317315 1.364501 0.088 Uiso 1 1 calc R U . . .
H71C H 0.512714 0.396796 1.333877 0.088 Uiso 1 1 calc R U . . .
C72 C 0.6954(3) 0.6337(3) 0.1318(3) 0.0215(7) Uani 1 1 d . U . . .
C73 C 1.2563(4) 0.7315(4) 0.1306(4) 0.0392(11) Uani 1 1 d . U . . .
H73A H 1.245455 0.734474 0.193540 0.047 Uiso 1 1 calc R U . . .
H73B H 1.207061 0.801272 0.086865 0.047 Uiso 1 1 calc R U . . .
C74 C 0.1999(3) 0.6090(3) 0.6215(3) 0.0248(8) Uani 1 1 d . U . . .
C75 C 0.7213(3) 0.5180(3) 0.2069(3) 0.0233(8) Uani 1 1 d . U . . .
H75A H 0.770216 0.463078 0.181102 0.028 Uiso 1 1 calc R U . . .
H75B H 0.658093 0.508195 0.221116 0.028 Uiso 1 1 calc R U . . .
C76 C 0.7982(3) 0.6453(3) 0.1108(3) 0.0228(7) Uani 1 1 d . U . . .
H76A H 0.847028 0.591106 0.084124 0.027 Uiso 1 1 calc R U . . .
H76B H 0.784404 0.718186 0.064195 0.027 Uiso 1 1 calc R U . . .
C77 C 0.6032(3) 0.8751(3) 0.3092(3) 0.0287(8) Uani 1 1 d . U . . .
H77 H 0.667246 0.875109 0.288756 0.034 Uiso 1 1 calc R U . . .
C78 C 0.9091(5) -0.1324(4) 0.6178(4) 0.0497(13) Uani 1 1 d . U . . .
H78A H 0.914322 -0.189926 0.599369 0.075 Uiso 1 1 calc R U . . .
H78B H 0.859687 -0.124432 0.667255 0.075 Uiso 1 1 calc R U . . .
H78C H 0.976104 -0.151164 0.640336 0.075 Uiso 1 1 calc R U . . .
C79 C 0.0890(5) 1.1184(4) 0.3625(4) 0.0483(13) Uani 1 1 d . U . . .
H79A H 0.138714 1.106414 0.313843 0.072 Uiso 1 1 calc R U . . .
H79B H 0.085945 1.177089 0.377937 0.072 Uiso 1 1 calc R U . . .
H79C H 0.021476 1.138311 0.340301 0.072 Uiso 1 1 calc R U . . .
C80 C 0.3941(3) 0.4193(4) 1.0429(3) 0.0287(9) Uani 1 1 d . U . . .
H80 H 0.398412 0.479262 1.045947 0.034 Uiso 1 1 calc R U . . .
C81 C -0.1195(4) 0.5875(4) 0.8845(4) 0.0440(12) Uani 1 1 d . U . . .
H81A H -0.165250 0.560523 0.928343 0.053 Uiso 1 1 calc R U . . .
H81B H -0.099567 0.625998 0.911087 0.053 Uiso 1 1 calc R U . . .
C82 C 0.8059(3) 0.1961(3) 0.4077(3) 0.0292(9) Uani 1 1 d . U . . .
H82 H 0.795073 0.148908 0.388646 0.035 Uiso 1 1 calc R U . . .
C83 C 0.6056(5) 0.9326(4) -0.1135(3) 0.0395(11) Uani 1 1 d . U . . .
H83A H 0.532342 0.968566 -0.131848 0.047 Uiso 1 1 calc R U . . .
H83B H 0.646861 0.914740 -0.165899 0.047 Uiso 1 1 calc R U . . .
C84 C 1.0770(3) 0.3143(3) 0.1108(3) 0.0287(7) Uani 1 1 d . U . . .
H84A H 1.031959 0.351517 0.055804 0.043 Uiso 1 1 calc R U . . .
H84B H 1.039387 0.292735 0.166246 0.043 Uiso 1 1 calc R U . . .
H84C H 1.135943 0.249834 0.105246 0.043 Uiso 1 1 calc R U . . .
C85 C 0.1143(5) 0.5036(4) 0.4060(4) 0.0514(14) Uani 1 1 d . U . . .
H85A H 0.085974 0.521363 0.345948 0.077 Uiso 1 1 calc R U . . .
H85B H 0.078260 0.469755 0.455997 0.077 Uiso 1 1 calc R U . . .
H85C H 0.187122 0.453386 0.410627 0.077 Uiso 1 1 calc R U . . .
C86 C 0.5170(5) 0.6127(5) -0.2259(4) 0.0457(12) Uani 1 1 d . U . . .
H86A H 0.467162 0.592595 -0.182594 0.055 Uiso 1 1 calc R U . . .
H86B H 0.583600 0.547637 -0.215213 0.055 Uiso 1 1 calc R U . . .
C87 C 0.0273(5) 1.0547(4) 0.1426(4) 0.0531(11) Uani 1 1 d . U . . .
H87 H 0.036742 1.120196 0.132053 0.064 Uiso 1 1 calc R U . . .
C88 C -0.1677(5) 1.1780(5) 0.1406(4) 0.0625(14) Uani 1 1 d . U . . .
H88 H -0.157714 1.238836 0.099279 0.075 Uiso 1 1 calc R U . . .
C89 C 0.0354(5) 1.0399(5) 0.0482(4) 0.0569(13) Uani 1 1 d . U . . .
H89A H 0.030497 0.972402 0.059785 0.068 Uiso 1 1 calc R U . . .
H89B H -0.023632 1.100897 0.007698 0.068 Uiso 1 1 calc R U . . .
C90 C 0.8736(6) 0.4851(5) 0.5900(4) 0.0539(15) Uani 1 1 d . U . . .
H90A H 0.914103 0.517270 0.544591 0.081 Uiso 1 1 calc R U . . .
H90B H 0.895294 0.467358 0.652767 0.081 Uiso 1 1 calc R U . . .
H90C H 0.801054 0.536851 0.579802 0.081 Uiso 1 1 calc R U . . .
C91 C 0.7799(3) 0.3056(3) 0.3476(3) 0.0271(8) Uani 1 1 d . U . . .
H91 H 0.750796 0.329931 0.288198 0.032 Uiso 1 1 calc R U . . .
C92 C 0.3791(6) -0.0207(5) 1.0812(5) 0.0590(16) Uani 1 1 d . U . . .
H92A H 0.432649 -0.051326 1.041222 0.089 Uiso 1 1 calc R U . . .
H92B H 0.312647 0.018699 1.048533 0.089 Uiso 1 1 calc R U . . .
H92C H 0.378095 -0.079271 1.138205 0.089 Uiso 1 1 calc R U . . .
C93 C -0.2559(5) 0.2453(5) 0.8708(5) 0.0560(16) Uani 1 1 d . U . . .
H93A H -0.206622 0.174911 0.913683 0.067 Uiso 1 1 calc R U . . .
H93B H -0.246797 0.243667 0.807410 0.067 Uiso 1 1 calc R U . . .
N1 N 0.1083(3) 0.9574(4) 0.2104(3) 0.0528(10) Uani 1 1 d . U . . .
H1A H 0.090865 0.918435 0.262383 0.063 Uiso 1 1 calc DR U . . .
H1B H 0.173160 0.939448 0.197997 0.063 Uiso 1 1 calc R U . . .
C94 C -0.2837(5) 1.1065(7) 0.2355(6) 0.0766(18) Uani 1 1 d . U . . .
H94 H -0.351023 1.116226 0.253731 0.092 Uiso 1 1 calc R U . . .
C95 C -0.1041(5) 0.9904(5) 0.2479(4) 0.0577(13) Uani 1 1 d . U . . .
H95 H -0.049767 0.921001 0.276720 0.069 Uiso 1 1 calc DR U . . .
C96 C 0.6319(5) 1.0079(4) -0.0892(4) 0.0483(13) Uani 1 1 d . U . . .
H96A H 0.612312 1.077104 -0.141547 0.072 Uiso 1 1 calc R U . . .
H96B H 0.705554 0.974038 -0.076356 0.072 Uiso 1 1 calc R U . . .
H96C H 0.594662 1.020386 -0.034328 0.072 Uiso 1 1 calc R U . . .
C97 C 0.3471(3) 0.3412(3) 0.9510(3) 0.0235(8) Uani 1 1 d . U . . .
C98 C 0.1218(4) 1.0141(4) 0.4494(4) 0.0364(10) Uani 1 1 d . U . . .
H98A H 0.190424 0.992517 0.472025 0.044 Uiso 1 1 calc R U . . .
H98B H 0.072738 1.025434 0.499417 0.044 Uiso 1 1 calc R U . . .
C99 C -0.2673(5) 1.1910(6) 0.1675(6) 0.082(2) Uani 1 1 d . U . . .
H99 H -0.324040 1.258336 0.138798 0.098 Uiso 1 1 calc R U . . .
C100 C 0.6081(4) 0.3970(5) 0.6086(5) 0.0510(14) Uani 1 1 d . U . . .
H10P H 0.663630 0.412395 0.573768 0.077 Uiso 1 1 calc R U . . .
H10Q H 0.611339 0.391045 0.672611 0.077 Uiso 1 1 calc R U . . .
H10R H 0.542260 0.455754 0.579499 0.077 Uiso 1 1 calc R U . . .
C101 C 0.4787(6) 0.6597(6) -0.3280(4) 0.0627(17) Uani 1 1 d . U . . .
H10A H 0.532716 0.670013 -0.369985 0.094 Uiso 1 1 calc R U . . .
H10B H 0.418104 0.729504 -0.339827 0.094 Uiso 1 1 calc R U . . .
H10C H 0.461247 0.609295 -0.338668 0.094 Uiso 1 1 calc R U . . .
C102 C 0.3789(4) 1.1262(4) 0.4038(4) 0.0456(12) Uani 1 1 d . U . . .
H10D H 0.393343 1.165939 0.340133 0.055 Uiso 1 1 calc R U . . .
H10E H 0.437764 1.098195 0.445119 0.055 Uiso 1 1 calc R U . . .
C103 C 0.3763(4) 0.7010(4) 0.3864(4) 0.0436(12) Uani 1 1 d . U . . .
H10F H 0.310784 0.760891 0.355354 0.052 Uiso 1 1 calc R U . . .
H10G H 0.377655 0.698078 0.450362 0.052 Uiso 1 1 calc R U . . .
C104 C 1.2175(8) 0.9845(11) -0.2974(10) 0.126(3) Uani 1 1 d . U . . .
H104 H 1.259482 1.012991 -0.339928 0.151 Uiso 1 1 calc R U . . .
C105 C 1.3660(4) 0.7113(5) 0.1015(5) 0.0539(14) Uani 1 1 d . U . . .
H10H H 1.377506 0.702308 0.041534 0.081 Uiso 1 1 calc R U . . .
H10I H 1.413972 0.645466 0.148262 0.081 Uiso 1 1 calc R U . . .
H10J H 1.376720 0.773058 0.096185 0.081 Uiso 1 1 calc R U . . .
C106 C 0.2802(5) 1.2016(6) 0.4379(6) 0.0684(19) Uani 1 1 d . U . . .
H10K H 0.228957 1.247612 0.387138 0.103 Uiso 1 1 calc R U . . .
H10L H 0.295305 1.247186 0.458580 0.103 Uiso 1 1 calc R U . . .
H10M H 0.253741 1.157862 0.489731 0.103 Uiso 1 1 calc R U . . .
C107 C 0.1346(6) 1.0345(5) -0.0037(5) 0.0748(18) Uani 1 1 d . U . . .
H10S H 0.134478 1.023353 -0.061175 0.112 Uiso 1 1 calc R U . . .
H10T H 0.193652 0.974211 0.035599 0.112 Uiso 1 1 calc R U . . .
H10U H 0.138524 1.102513 -0.018566 0.112 Uiso 1 1 calc R U . . .
C108 C -0.2021(6) 1.0100(6) 0.2755(5) 0.0668(16) Uani 1 1 d . U . . .
H108 H -0.213476 0.953995 0.324238 0.080 Uiso 1 1 calc R U . . .
C109 C 0.9197(6) 0.9539(6) -0.0781(7) 0.089(2) Uani 1 1 d . U . . .
H10V H 0.875601 0.984965 -0.132772 0.133 Uiso 1 1 calc R U . . .
H10W H 0.942964 1.005850 -0.079245 0.133 Uiso 1 1 calc R U . . .
H10X H 0.881147 0.937948 -0.021824 0.133 Uiso 1 1 calc R U . . .
C110 C 1.0628(8) 0.9800(8) -0.2565(8) 0.125(4) Uani 1 1 d . U . . .
H110 H 0.990506 1.017812 -0.262833 0.150 Uiso 1 1 calc R U . . .
C111 C 1.1159(6) 1.0321(8) -0.3183(9) 0.103(2) Uani 1 1 d . U . . .
H111 H 1.084294 1.095768 -0.370989 0.124 Uiso 1 1 calc R U . . .
C112 C 1.1031(9) 0.8768(11) -0.1846(9) 0.149(2) Uani 1 1 d D U . . .
C113 C 0.3566(3) 0.4265(3) 0.9611(3) 0.0259(8) Uani 1 1 d . U . . .
H113 H 0.336693 0.493061 0.909676 0.031 Uiso 1 1 calc R U . . .
C114 C 1.0096(8) 0.8523(7) -0.0788(5) 0.112(3) Uani 1 1 d D U . . .
H114 H 1.042908 0.797474 -0.017286 0.134 Uiso 1 1 calc R U . . .
C115 C 1.2042(10) 0.8413(12) -0.1508(11) 0.149(2) Uani 1 1 d . U . . .
H115 H 1.230278 0.787534 -0.091461 0.178 Uiso 1 1 calc R U . . .
N2 N 1.081(2) 0.6991(8) -0.1345(10) 0.391(18) Uani 1 1 d . U . . .
H2A H 1.132146 0.664019 -0.094012 0.470 Uiso 1 1 calc R U . . .
H2B H 1.077690 0.669612 -0.171663 0.470 Uiso 1 1 calc R U . . .
C116 C 1.2638(11) 0.8944(12) -0.2150(11) 0.149(2) Uani 1 1 d . U . . .
H116 H 1.333839 0.868163 -0.201216 0.178 Uiso 1 1 calc R U . . .
C117 C 0.9968(9) 0.8135(10) -0.1404(9) 0.149(2) Uani 1 1 d D U . . .
H11D H 0.994323 0.865397 -0.204171 0.178 Uiso 1 1 calc R U . . .
H11E H 0.929923 0.811241 -0.129500 0.178 Uiso 1 1 calc R U . . .
C118 C -0.1736(7) 0.6623(7) 0.7954(8) 0.116(4) Uani 1 1 d . U . . .
H11A H -0.125441 0.680319 0.749474 0.174 Uiso 1 1 calc R U . . .
H11B H -0.227784 0.728574 0.802609 0.174 Uiso 1 1 calc R U . . .
H11C H -0.203736 0.628095 0.774554 0.174 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
C1 H1 0.9300 . ?
C1 C2 1.396(5) . ?
C1 C8 1.400(6) . ?
O1 C20 1.371(5) . ?
O1 C43 1.419(5) . ?
O2 C13 1.444(6) . ?
O2 C30 1.365(5) . ?
O3 C46 1.431(5) . ?
O3 C50 1.371(5) . ?
O4 C52 1.435(5) . ?
O4 C59 1.370(5) . ?
C2 C17 1.411(5) . ?
C2 C72 1.537(5) . ?
O5 C10 1.418(6) . ?
O5 C68 1.377(6) . ?
O6 C36 1.369(5) . ?
O6 C86 1.435(6) . ?
O7 C14 1.365(5) . ?
O7 C60 1.415(5) . ?
O8 C17 1.370(5) . ?
O8 C83 1.424(5) . ?
O9 C29 1.369(5) . ?
O9 C73 1.422(5) . ?
O10 C56 1.381(6) . ?
O10 C93 1.415(6) . ?
O11 C63 1.365(5) . ?
O11 C81 1.443(6) . ?
C3 H3 0.9300 . ?
C3 C11 1.396(6) . ?
C3 C74 1.393(6) . ?
O12 C34 1.373(5) . ?
O12 C66 1.422(6) . ?
O13 C24 1.369(5) . ?
O13 C103 1.452(6) . ?
O14 C33 1.432(6) . ?
O14 C49 1.374(5) . ?
O15 C57 1.369(6) . ?
O15 C102 1.433(6) . ?
C4 C5 1.538(5) . ?
C4 C9 1.544(5) . ?
C4 C38 1.527(5) . ?
C4 C97 1.547(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C45 1.553(5) . ?
C6 C14 1.415(6) . ?
C6 C32 1.535(5) . ?
C6 C91 1.388(6) . ?
C7 C15 1.548(6) . ?
C7 C23 1.531(5) . ?
C7 C39 1.559(5) . ?
C7 C76 1.537(5) . ?
C8 H8 0.9300 . ?
C8 C36 1.363(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C25 1.540(5) . ?
C10 H10N 0.9700 . ?
C10 H10O 0.9700 . ?
C10 C100 1.507(7) . ?
C11 H11 0.9300 . ?
C11 C37 1.367(6) . ?
C12 C22 1.540(5) . ?
C12 C24 1.411(6) . ?
C12 C77 1.386(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C78 1.498(7) . ?
C14 C67 1.397(6) . ?
O16 C37 1.375(5) . ?
O16 C98 1.428(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C22 1.538(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C25 1.545(5) . ?
C16 C45 1.532(5) . ?
C17 C44 1.379(6) . ?
C18 H18 0.9300 . ?
C18 C37 1.406(6) . ?
C18 C59 1.381(6) . ?
C19 C26 1.397(6) . ?
C19 C45 1.543(5) . ?
C19 C63 1.417(6) . ?
C20 C23 1.423(6) . ?
C20 C55 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C35 1.402(6) . ?
C21 C54 1.397(6) . ?
C22 C27 1.545(5) . ?
C22 C42 1.545(5) . ?
C23 C58 1.390(6) . ?
C24 C53 1.408(6) . ?
C25 C28 1.533(5) . ?
C25 C74 1.540(5) . ?
C26 H26 0.9300 . ?
C26 C31 1.393(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C72 1.555(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C48 1.541(5) . ?
C29 C47 1.377(6) . ?
C29 C55 1.393(6) . ?
C30 C67 1.375(6) . ?
C30 C82 1.400(6) . ?
C31 H31 0.9300 . ?
C31 C56 1.380(7) . ?
C32 C39 1.535(5) . ?
C32 C42 1.553(5) . ?
C32 C75 1.551(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C70 1.499(7) . ?
C34 C40 1.383(6) . ?
C34 C80 1.397(6) . ?
C35 H35 0.9300 . ?
C35 C49 1.369(7) . ?
C36 C44 1.412(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C48 1.541(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C50 1.388(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C103 1.505(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C84 1.501(5) . ?
C44 H44 0.9300 . ?
C45 C62 1.538(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C92 1.453(8) . ?
C47 H47 0.9300 . ?
C47 C58 1.408(6) . ?
C48 C54 1.530(6) . ?
C48 C62 1.560(6) . ?
C49 C65 1.389(7) . ?
C50 C97 1.423(5) . ?
C51 H51 0.9300 . ?
C51 C56 1.384(7) . ?
C51 C63 1.392(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C85 1.514(7) . ?
C53 H53 0.9300 . ?
C53 C57 1.397(7) . ?
C54 C68 1.413(6) . ?
C55 H55 0.9300 . ?
C57 C61 1.366(7) . ?
C58 H58 0.9300 . ?
C59 C74 1.428(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C90 1.496(7) . ?
C61 H61 0.9300 . ?
C61 C77 1.399(6) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C93 1.514(8) . ?
C65 H65 0.9300 . ?
C65 C68 1.375(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C71 1.500(7) . ?
C67 H67 0.9300 . ?
C69 C87 1.499(8) . ?
C69 C88 1.398(7) . ?
C69 C95 1.438(8) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C75 1.537(5) . ?
C72 C76 1.545(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C105 1.501(7) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C98 1.507(7) . ?
C80 H80 0.9300 . ?
C80 C113 1.396(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C118 1.434(11) . ?
C82 H82 0.9300 . ?
C82 C91 1.399(5) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C96 1.505(7) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C101 1.522(7) . ?
C87 H87 0.9800 . ?
C87 C89 1.529(8) . ?
C87 N1 1.471(6) . ?
C88 H88 0.9300 . ?
C88 C99 1.379(9) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C107 1.511(9) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91 0.9300 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C94 H94 0.9300 . ?
C94 C99 1.365(11) . ?
C94 C108 1.331(11) . ?
C95 H95 0.9300 . ?
C95 C108 1.342(9) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C113 1.389(6) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 H99 0.9300 . ?
C100 H10P 0.9600 . ?
C100 H10Q 0.9600 . ?
C100 H10R 0.9600 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C102 C106 1.513(8) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 H104 0.9300 . ?
C104 C111 1.333(12) . ?
C104 C116 1.390(18) . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C105 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C106 H10L 0.9600 . ?
C106 H10M 0.9600 . ?
C107 H10S 0.9600 . ?
C107 H10T 0.9600 . ?
C107 H10U 0.9600 . ?
C108 H108 0.9300 . ?
C109 H10V 0.9600 . ?
C109 H10W 0.9600 . ?
C109 H10X 0.9600 . ?
C109 C114 1.457(11) . ?
C110 H110 0.9300 . ?
C110 C111 1.349(15) . ?
C110 C112 1.386(15) . ?
C111 H111 0.9300 . ?
C112 C114 1.974(16) . ?
C112 C115 1.418(15) . ?
C113 H113 0.9300 . ?
C114 H114 0.9800 . ?
C114 C117 1.355(13) . ?
C115 H115 0.9300 . ?
C115 C116 1.44(2) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C117 1.526(16) . ?
C116 H116 0.9300 . ?
C117 H11D 0.9700 . ?
C117 H11E 0.9700 . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.1 . . ?
C2 C1 C8 123.7(4) . . ?
C8 C1 H1 118.1 . . ?
C20 O1 C43 118.6(3) . . ?
C30 O2 C13 118.1(3) . . ?
C50 O3 C46 118.2(3) . . ?
C59 O4 C52 118.9(3) . . ?
C1 C2 C17 115.5(3) . . ?
C1 C2 C72 122.0(3) . . ?
C17 C2 C72 122.5(3) . . ?
C68 O5 C10 119.2(3) . . ?
C36 O6 C86 117.2(4) . . ?
C14 O7 C60 121.2(3) . . ?
C17 O8 C83 118.5(3) . . ?
C29 O9 C73 117.8(3) . . ?
C56 O10 C93 117.8(4) . . ?
C63 O11 C81 119.1(4) . . ?
C11 C3 H3 118.0 . . ?
C74 C3 H3 118.0 . . ?
C74 C3 C11 124.1(4) . . ?
C34 O12 C66 119.3(4) . . ?
C24 O13 C103 119.4(3) . . ?
C49 O14 C33 116.6(4) . . ?
C57 O15 C102 118.0(4) . . ?
C5 C4 C9 107.9(3) . . ?
C5 C4 C97 109.5(3) . . ?
C9 C4 C97 110.6(3) . . ?
C38 C4 C5 110.5(3) . . ?
C38 C4 C9 107.6(3) . . ?
C38 C4 C97 110.7(3) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C45 110.3(3) . . ?
H5A C5 H5B 108.1 . . ?
C45 C5 H5A 109.6 . . ?
C45 C5 H5B 109.6 . . ?
C14 C6 C32 122.4(4) . . ?
C91 C6 C14 116.0(4) . . ?
C91 C6 C32 121.5(3) . . ?
C15 C7 C39 107.3(3) . . ?
C23 C7 C15 113.0(3) . . ?
C23 C7 C39 108.9(3) . . ?
C23 C7 C76 110.3(3) . . ?
C76 C7 C15 107.7(3) . . ?
C76 C7 C39 109.7(3) . . ?
C1 C8 H8 120.5 . . ?
C36 C8 C1 118.9(4) . . ?
C36 C8 H8 120.5 . . ?
C4 C9 H9A 109.0 . . ?
C4 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C25 C9 C4 112.8(3) . . ?
C25 C9 H9A 109.0 . . ?
C25 C9 H9B 109.0 . . ?
O5 C10 H10N 110.4 . . ?
O5 C10 H10O 110.4 . . ?
O5 C10 C100 106.6(4) . . ?
H10N C10 H10O 108.6 . . ?
C100 C10 H10N 110.4 . . ?
C100 C10 H10O 110.4 . . ?
C3 C11 H11 120.5 . . ?
C37 C11 C3 118.9(4) . . ?
C37 C11 H11 120.5 . . ?
C24 C12 C22 122.2(4) . . ?
C77 C12 C22 122.8(4) . . ?
C77 C12 C24 115.0(4) . . ?
O2 C13 H13A 110.2 . . ?
O2 C13 H13B 110.2 . . ?
O2 C13 C78 107.5(4) . . ?
H13A C13 H13B 108.5 . . ?
C78 C13 H13A 110.2 . . ?
C78 C13 H13B 110.2 . . ?
O7 C14 C6 116.9(3) . . ?
O7 C14 C67 122.2(4) . . ?
C67 C14 C6 120.9(4) . . ?
C37 O16 C98 117.1(3) . . ?
C7 C15 H15A 109.0 . . ?
C7 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C22 C15 C7 112.7(3) . . ?
C22 C15 H15A 109.0 . . ?
C22 C15 H15B 109.0 . . ?
H16A C16 H16B 108.1 . . ?
C25 C16 H16A 109.5 . . ?
C25 C16 H16B 109.5 . . ?
C45 C16 H16A 109.5 . . ?
C45 C16 H16B 109.5 . . ?
C45 C16 C25 110.7(3) . . ?
O8 C17 C2 117.5(3) . . ?
O8 C17 C44 120.5(4) . . ?
C44 C17 C2 121.9(4) . . ?
C37 C18 H18 120.0 . . ?
C59 C18 H18 120.0 . . ?
C59 C18 C37 120.0(4) . . ?
C26 C19 C45 123.1(4) . . ?
C26 C19 C63 115.0(4) . . ?
C63 C19 C45 121.9(4) . . ?
O1 C20 C23 116.9(3) . . ?
O1 C20 C55 121.4(4) . . ?
C55 C20 C23 121.7(4) . . ?
C35 C21 H21 118.2 . . ?
C54 C21 H21 118.2 . . ?
C54 C21 C35 123.6(4) . . ?
C12 C22 C27 108.5(3) . . ?
C12 C22 C42 110.7(3) . . ?
C15 C22 C12 111.0(3) . . ?
C15 C22 C27 107.9(3) . . ?
C15 C22 C42 108.5(3) . . ?
C27 C22 C42 110.1(3) . . ?
C20 C23 C7 122.2(3) . . ?
C58 C23 C7 122.2(4) . . ?
C58 C23 C20 115.6(4) . . ?
O13 C24 C12 117.4(4) . . ?
O13 C24 C53 120.6(4) . . ?
C53 C24 C12 122.0(4) . . ?
C9 C25 C16 107.7(3) . . ?
C9 C25 C74 110.1(3) . . ?
C28 C25 C9 107.9(3) . . ?
C28 C25 C16 109.8(3) . . ?
C28 C25 C74 111.7(3) . . ?
C74 C25 C16 109.5(3) . . ?
C19 C26 H26 118.3 . . ?
C31 C26 C19 123.4(4) . . ?
C31 C26 H26 118.3 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 C72 110.7(3) . . ?
H27A C27 H27B 108.1 . . ?
C72 C27 H27A 109.5 . . ?
C72 C27 H27B 109.5 . . ?
C25 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C25 C28 C48 111.2(3) . . ?
H28A C28 H28B 108.0 . . ?
C48 C28 H28A 109.4 . . ?
C48 C28 H28B 109.4 . . ?
O9 C29 C47 125.6(4) . . ?
O9 C29 C55 113.7(4) . . ?
C47 C29 C55 120.7(4) . . ?
O2 C30 C67 116.4(4) . . ?
O2 C30 C82 123.6(4) . . ?
C67 C30 C82 120.0(4) . . ?
C26 C31 H31 120.2 . . ?
C56 C31 C26 119.6(4) . . ?
C56 C31 H31 120.2 . . ?
C6 C32 C39 109.1(3) . . ?
C6 C32 C42 111.5(3) . . ?
C6 C32 C75 110.5(3) . . ?
C39 C32 C42 109.6(3) . . ?
C39 C32 C75 107.9(3) . . ?
C75 C32 C42 108.3(3) . . ?
O14 C33 H33A 110.2 . . ?
O14 C33 H33B 110.2 . . ?
O14 C33 C70 107.5(5) . . ?
H33A C33 H33B 108.5 . . ?
C70 C33 H33A 110.2 . . ?
C70 C33 H33B 110.2 . . ?
O12 C34 C40 115.0(4) . . ?
O12 C34 C80 125.2(4) . . ?
C40 C34 C80 119.8(4) . . ?
C21 C35 H35 120.3 . . ?
C49 C35 C21 119.4(4) . . ?
C49 C35 H35 120.3 . . ?
O6 C36 C44 113.6(4) . . ?
C8 C36 O6 126.5(4) . . ?
C8 C36 C44 119.9(4) . . ?
C11 C37 O16 125.5(4) . . ?
C11 C37 C18 120.1(4) . . ?
O16 C37 C18 114.4(4) . . ?
C4 C38 H38A 109.4 . . ?
C4 C38 H38B 109.4 . . ?
C4 C38 C48 111.1(3) . . ?
H38A C38 H38B 108.0 . . ?
C48 C38 H38A 109.4 . . ?
C48 C38 H38B 109.4 . . ?
C7 C39 H39A 109.5 . . ?
C7 C39 H39B 109.5 . . ?
C32 C39 C7 110.8(3) . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C34 C40 H40 119.5 . . ?
C34 C40 C50 120.9(4) . . ?
C50 C40 H40 119.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C103 C41 H41A 109.5 . . ?
C103 C41 H41B 109.5 . . ?
C103 C41 H41C 109.5 . . ?
C22 C42 C32 110.0(3) . . ?
C22 C42 H42A 109.7 . . ?
C22 C42 H42B 109.7 . . ?
C32 C42 H42A 109.7 . . ?
C32 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O1 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
O1 C43 C84 107.2(4) . . ?
H43A C43 H43B 108.5 . . ?
C84 C43 H43A 110.3 . . ?
C84 C43 H43B 110.3 . . ?
C17 C44 C36 120.0(4) . . ?
C17 C44 H44 120.0 . . ?
C36 C44 H44 120.0 . . ?
C16 C45 C5 110.2(3) . . ?
C16 C45 C19 109.5(3) . . ?
C16 C45 C62 108.5(3) . . ?
C19 C45 C5 109.9(3) . . ?
C62 C45 C5 107.2(3) . . ?
C62 C45 C19 111.6(3) . . ?
O3 C46 H46A 110.1 . . ?
O3 C46 H46B 110.1 . . ?
O3 C46 C92 107.9(4) . . ?
H46A C46 H46B 108.4 . . ?
C92 C46 H46A 110.1 . . ?
C92 C46 H46B 110.1 . . ?
C29 C47 H47 120.9 . . ?
C29 C47 C58 118.3(4) . . ?
C58 C47 H47 120.9 . . ?
C28 C48 C38 109.8(3) . . ?
C28 C48 C62 107.2(3) . . ?
C38 C48 C62 107.4(3) . . ?
C54 C48 C28 111.4(3) . . ?
C54 C48 C38 109.4(3) . . ?
C54 C48 C62 111.6(3) . . ?
O14 C49 C65 115.5(4) . . ?
C35 C49 O14 125.4(4) . . ?
C35 C49 C65 119.0(4) . . ?
O3 C50 C40 121.8(4) . . ?
O3 C50 C97 116.8(3) . . ?
C40 C50 C97 121.5(4) . . ?
C56 C51 H51 119.8 . . ?
C56 C51 C63 120.3(4) . . ?
C63 C51 H51 119.8 . . ?
O4 C52 H52A 110.6 . . ?
O4 C52 H52B 110.6 . . ?
O4 C52 C85 105.8(4) . . ?
H52A C52 H52B 108.7 . . ?
C85 C52 H52A 110.6 . . ?
C85 C52 H52B 110.6 . . ?
C24 C53 H53 120.3 . . ?
C57 C53 C24 119.4(4) . . ?
C57 C53 H53 120.3 . . ?
C21 C54 C48 121.7(4) . . ?
C21 C54 C68 114.6(4) . . ?
C68 C54 C48 123.6(4) . . ?
C20 C55 C29 119.9(4) . . ?
C20 C55 H55 120.0 . . ?
C29 C55 H55 120.0 . . ?
O10 C56 C51 113.2(4) . . ?
C31 C56 O10 127.3(4) . . ?
C31 C56 C51 119.5(4) . . ?
O15 C57 C53 114.8(4) . . ?
C61 C57 O15 124.8(4) . . ?
C61 C57 C53 120.4(4) . . ?
C23 C58 C47 123.6(4) . . ?
C23 C58 H58 118.2 . . ?
C47 C58 H58 118.2 . . ?
O4 C59 C18 122.2(4) . . ?
O4 C59 C74 115.9(4) . . ?
C18 C59 C74 121.9(4) . . ?
O7 C60 H60A 110.2 . . ?
O7 C60 H60B 110.2 . . ?
O7 C60 C90 107.5(4) . . ?
H60A C60 H60B 108.5 . . ?
C90 C60 H60A 110.2 . . ?
C90 C60 H60B 110.2 . . ?
C57 C61 H61 120.7 . . ?
C57 C61 C77 118.6(4) . . ?
C77 C61 H61 120.7 . . ?
C45 C62 C48 112.6(3) . . ?
C45 C62 H62A 109.1 . . ?
C45 C62 H62B 109.1 . . ?
C48 C62 H62A 109.1 . . ?
C48 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
O11 C63 C19 117.7(4) . . ?
O11 C63 C51 120.2(4) . . ?
C51 C63 C19 122.1(4) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C93 C64 H64A 109.5 . . ?
C93 C64 H64B 109.5 . . ?
C93 C64 H64C 109.5 . . ?
C49 C65 H65 119.4 . . ?
C68 C65 C49 121.1(4) . . ?
C68 C65 H65 119.4 . . ?
O12 C66 H66A 110.3 . . ?
O12 C66 H66B 110.3 . . ?
O12 C66 C71 107.2(4) . . ?
H66A C66 H66B 108.5 . . ?
C71 C66 H66A 110.3 . . ?
C71 C66 H66B 110.3 . . ?
C14 C67 H67 119.5 . . ?
C30 C67 C14 121.1(4) . . ?
C30 C67 H67 119.5 . . ?
O5 C68 C54 115.5(4) . . ?
C65 C68 O5 122.3(4) . . ?
C65 C68 C54 122.3(4) . . ?
C88 C69 C87 123.0(5) . . ?
C88 C69 C95 114.7(5) . . ?
C95 C69 C87 122.2(5) . . ?
C33 C70 H70A 109.5 . . ?
C33 C70 H70B 109.5 . . ?
C33 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C2 C72 C27 110.3(3) . . ?
C2 C72 C76 110.8(3) . . ?
C75 C72 C2 111.5(3) . . ?
C75 C72 C27 107.6(3) . . ?
C75 C72 C76 107.1(3) . . ?
C76 C72 C27 109.5(3) . . ?
O9 C73 H73A 110.3 . . ?
O9 C73 H73B 110.3 . . ?
O9 C73 C105 107.3(4) . . ?
H73A C73 H73B 108.5 . . ?
C105 C73 H73A 110.3 . . ?
C105 C73 H73B 110.3 . . ?
C3 C74 C25 122.7(3) . . ?
C3 C74 C59 115.0(4) . . ?
C59 C74 C25 122.3(4) . . ?
C32 C75 H75A 108.9 . . ?
C32 C75 H75B 108.9 . . ?
C72 C75 C32 113.3(3) . . ?
C72 C75 H75A 108.9 . . ?
C72 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C7 C76 C72 111.6(3) . . ?
C7 C76 H76A 109.3 . . ?
C7 C76 H76B 109.3 . . ?
C72 C76 H76A 109.3 . . ?
C72 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C12 C77 C61 124.6(4) . . ?
C12 C77 H77 117.7 . . ?
C61 C77 H77 117.7 . . ?
C13 C78 H78A 109.5 . . ?
C13 C78 H78B 109.5 . . ?
C13 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C98 C79 H79A 109.5 . . ?
C98 C79 H79B 109.5 . . ?
C98 C79 H79C 109.5 . . ?
C34 C80 H80 121.0 . . ?
C113 C80 C34 118.0(4) . . ?
C113 C80 H80 121.0 . . ?
O11 C81 H81A 109.6 . . ?
O11 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C118 C81 O11 110.3(6) . . ?
C118 C81 H81A 109.6 . . ?
C118 C81 H81B 109.6 . . ?
C30 C82 H82 121.1 . . ?
C91 C82 C30 117.9(4) . . ?
C91 C82 H82 121.1 . . ?
O8 C83 H83A 110.2 . . ?
O8 C83 H83B 110.2 . . ?
O8 C83 C96 107.6(4) . . ?
H83A C83 H83B 108.5 . . ?
C96 C83 H83A 110.2 . . ?
C96 C83 H83B 110.2 . . ?
C43 C84 H84A 109.5 . . ?
C43 C84 H84B 109.5 . . ?
C43 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C52 C85 H85A 109.5 . . ?
C52 C85 H85B 109.5 . . ?
C52 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O6 C86 H86A 110.6 . . ?
O6 C86 H86B 110.6 . . ?
O6 C86 C101 105.8(4) . . ?
H86A C86 H86B 108.7 . . ?
C101 C86 H86A 110.6 . . ?
C101 C86 H86B 110.6 . . ?
C69 C87 H87 109.0 . . ?
C69 C87 C89 105.7(4) . . ?
C89 C87 H87 109.0 . . ?
N1 C87 C69 113.4(4) . . ?
N1 C87 H87 109.0 . . ?
N1 C87 C89 110.5(4) . . ?
C69 C88 H88 119.5 . . ?
C99 C88 C69 120.9(6) . . ?
C99 C88 H88 119.5 . . ?
C87 C89 H89A 108.6 . . ?
C87 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
C107 C89 C87 114.5(6) . . ?
C107 C89 H89A 108.6 . . ?
C107 C89 H89B 108.6 . . ?
C60 C90 H90A 109.5 . . ?
C60 C90 H90B 109.5 . . ?
C60 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C6 C91 C82 124.1(4) . . ?
C6 C91 H91 117.9 . . ?
C82 C91 H91 117.9 . . ?
C46 C92 H92A 109.5 . . ?
C46 C92 H92B 109.5 . . ?
C46 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O10 C93 C64 105.5(5) . . ?
O10 C93 H93A 110.6 . . ?
O10 C93 H93B 110.6 . . ?
C64 C93 H93A 110.6 . . ?
C64 C93 H93B 110.6 . . ?
H93A C93 H93B 108.8 . . ?
C87 N1 H1A 120.0 . . ?
C87 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C99 C94 H94 120.4 . . ?
C108 C94 H94 120.4 . . ?
C108 C94 C99 119.2(7) . . ?
C69 C95 H95 119.4 . . ?
C108 C95 C69 121.3(6) . . ?
C108 C95 H95 119.4 . . ?
C83 C96 H96A 109.5 . . ?
C83 C96 H96B 109.5 . . ?
C83 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C50 C97 C4 122.4(3) . . ?
C113 C97 C4 122.4(3) . . ?
C113 C97 C50 115.2(4) . . ?
O16 C98 C79 107.0(4) . . ?
O16 C98 H98A 110.3 . . ?
O16 C98 H98B 110.3 . . ?
C79 C98 H98A 110.3 . . ?
C79 C98 H98B 110.3 . . ?
H98A C98 H98B 108.6 . . ?
C88 C99 H99 119.5 . . ?
C94 C99 C88 121.0(6) . . ?
C94 C99 H99 119.5 . . ?
C10 C100 H10P 109.5 . . ?
C10 C100 H10Q 109.5 . . ?
C10 C100 H10R 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
H10P C100 H10R 109.5 . . ?
H10Q C100 H10R 109.5 . . ?
C86 C101 H10A 109.5 . . ?
C86 C101 H10B 109.5 . . ?
C86 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O15 C102 H10D 110.4 . . ?
O15 C102 H10E 110.4 . . ?
O15 C102 C106 106.7(5) . . ?
H10D C102 H10E 108.6 . . ?
C106 C102 H10D 110.4 . . ?
C106 C102 H10E 110.4 . . ?
O13 C103 C41 106.1(4) . . ?
O13 C103 H10F 110.5 . . ?
O13 C103 H10G 110.5 . . ?
C41 C103 H10F 110.5 . . ?
C41 C103 H10G 110.5 . . ?
H10F C103 H10G 108.7 . . ?
C111 C104 H104 118.5 . . ?
C111 C104 C116 123.1(15) . . ?
C116 C104 H104 118.5 . . ?
C73 C105 H10H 109.5 . . ?
C73 C105 H10I 109.5 . . ?
C73 C105 H10J 109.5 . . ?
H10H C105 H10I 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C102 C106 H10K 109.5 . . ?
C102 C106 H10L 109.5 . . ?
C102 C106 H10M 109.5 . . ?
H10K C106 H10L 109.5 . . ?
H10K C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C89 C107 H10S 109.5 . . ?
C89 C107 H10T 109.5 . . ?
C89 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C94 C108 C95 122.4(7) . . ?
C94 C108 H108 118.8 . . ?
C95 C108 H108 118.8 . . ?
H10V C109 H10W 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?
C114 C109 H10V 109.5 . . ?
C114 C109 H10W 109.5 . . ?
C114 C109 H10X 109.5 . . ?
C111 C110 H110 116.1 . . ?
C111 C110 C112 127.9(11) . . ?
C112 C110 H110 116.1 . . ?
C104 C111 C110 114.3(11) . . ?
C104 C111 H111 122.9 . . ?
C110 C111 H111 122.9 . . ?
C110 C112 C114 115.9(9) . . ?
C110 C112 C115 114.5(13) . . ?
C115 C112 C114 111.1(11) . . ?
C80 C113 H113 117.7 . . ?
C97 C113 C80 124.6(4) . . ?
C97 C113 H113 117.7 . . ?
C109 C114 C112 113.3(8) . . ?
C109 C114 H114 116.7 . . ?
C112 C114 H114 116.7 . . ?
C117 C114 C109 112.7(8) . . ?
C117 C114 C112 73.2(8) . . ?
C117 C114 H114 116.7 . . ?
C112 C115 H115 122.4 . . ?
C112 C115 C116 115.2(13) . . ?
C116 C115 H115 122.4 . . ?
H2A N2 H2B 120.0 . . ?
C117 N2 H2A 120.0 . . ?
C117 N2 H2B 120.0 . . ?
C104 C116 C115 120.6(12) . . ?
C104 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C114 C117 N2 115.3(12) . . ?
C114 C117 H11D 108.4 . . ?
C114 C117 H11E 108.4 . . ?
N2 C117 H11D 108.4 . . ?
N2 C117 H11E 108.4 . . ?
H11D C117 H11E 107.5 . . ?
C81 C118 H11A 109.5 . . ?
C81 C118 H11B 109.5 . . ?
C81 C118 H11C 109.5 . . ?
H11A C118 H11B 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 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
C1 C2 C17 O8 -178.0(4) . . . . ?
C1 C2 C17 C44 1.3(6) . . . . ?
C1 C2 C72 C27 -122.7(4) . . . . ?
C1 C2 C72 C75 -3.3(5) . . . . ?
C1 C2 C72 C76 115.9(4) . . . . ?
C1 C8 C36 O6 177.2(4) . . . . ?
C1 C8 C36 C44 -0.6(7) . . . . ?
O1 C20 C23 C7 5.0(6) . . . . ?
O1 C20 C23 C58 -176.8(3) . . . . ?
O1 C20 C55 C29 177.5(4) . . . . ?
O2 C30 C67 C14 -179.1(4) . . . . ?
O2 C30 C82 C91 178.6(4) . . . . ?
O3 C50 C97 C4 0.9(6) . . . . ?
O3 C50 C97 C113 -179.9(4) . . . . ?
O4 C59 C74 C3 179.2(4) . . . . ?
O4 C59 C74 C25 -2.5(6) . . . . ?
C2 C1 C8 C36 0.2(7) . . . . ?
C2 C17 C44 C36 -1.7(7) . . . . ?
C2 C72 C75 C32 -179.5(3) . . . . ?
C2 C72 C76 C7 -179.8(3) . . . . ?
O6 C36 C44 C17 -176.8(4) . . . . ?
O7 C14 C67 C30 179.2(4) . . . . ?
O8 C17 C44 C36 177.5(4) . . . . ?
O9 C29 C47 C58 -179.7(4) . . . . ?
O9 C29 C55 C20 -178.7(4) . . . . ?
C3 C11 C37 O16 -179.3(4) . . . . ?
C3 C11 C37 C18 0.3(6) . . . . ?
O12 C34 C40 C50 179.3(4) . . . . ?
O12 C34 C80 C113 -179.9(4) . . . . ?
O13 C24 C53 C57 -178.4(5) . . . . ?
O14 C49 C65 C68 -179.9(4) . . . . ?
O15 C57 C61 C77 -180.0(4) . . . . ?
C4 C5 C45 C16 -59.2(4) . . . . ?
C4 C5 C45 C19 -179.9(3) . . . . ?
C4 C5 C45 C62 58.7(4) . . . . ?
C4 C9 C25 C16 59.4(4) . . . . ?
C4 C9 C25 C28 -59.0(4) . . . . ?
C4 C9 C25 C74 178.8(3) . . . . ?
C4 C38 C48 C28 58.9(4) . . . . ?
C4 C38 C48 C54 -178.6(3) . . . . ?
C4 C38 C48 C62 -57.4(4) . . . . ?
C4 C97 C113 C80 177.4(4) . . . . ?
C5 C4 C9 C25 -59.7(4) . . . . ?
C5 C4 C38 C48 59.3(4) . . . . ?
C5 C4 C97 C50 63.3(5) . . . . ?
C5 C4 C97 C113 -115.8(4) . . . . ?
C5 C45 C62 C48 -60.1(4) . . . . ?
C6 C14 C67 C30 0.4(6) . . . . ?
C6 C32 C39 C7 177.4(3) . . . . ?
C6 C32 C42 C22 -179.2(3) . . . . ?
C6 C32 C75 C72 -178.9(3) . . . . ?
C7 C15 C22 C12 -178.7(3) . . . . ?
C7 C15 C22 C27 -59.9(4) . . . . ?
C7 C15 C22 C42 59.5(4) . . . . ?
C7 C23 C58 C47 176.2(4) . . . . ?
C8 C1 C2 C17 -0.5(6) . . . . ?
C8 C1 C2 C72 -178.5(4) . . . . ?
C8 C36 C44 C17 1.3(7) . . . . ?
C9 C4 C5 C45 57.8(4) . . . . ?
C9 C4 C38 C48 -58.3(4) . . . . ?
C9 C4 C97 C50 -177.9(3) . . . . ?
C9 C4 C97 C113 3.0(5) . . . . ?
C9 C25 C28 C48 57.3(4) . . . . ?
C9 C25 C74 C3 -1.8(5) . . . . ?
C9 C25 C74 C59 180.0(4) . . . . ?
C10 O5 C68 C54 -166.0(4) . . . . ?
C10 O5 C68 C65 14.3(7) . . . . ?
C11 C3 C74 C25 179.8(4) . . . . ?
C11 C3 C74 C59 -1.8(6) . . . . ?
C12 C22 C27 C72 178.7(3) . . . . ?
C12 C22 C42 C32 179.6(3) . . . . ?
C12 C24 C53 C57 -0.8(8) . . . . ?
C13 O2 C30 C67 -172.3(4) . . . . ?
C13 O2 C30 C82 9.4(6) . . . . ?
C14 O7 C60 C90 -168.8(5) . . . . ?
C14 C6 C32 C39 62.5(5) . . . . ?
C14 C6 C32 C42 -58.7(5) . . . . ?
C14 C6 C32 C75 -179.1(4) . . . . ?
C14 C6 C91 C82 -0.9(6) . . . . ?
C15 C7 C23 C20 175.1(3) . . . . ?
C15 C7 C23 C58 -3.0(5) . . . . ?
C15 C7 C39 C32 58.4(4) . . . . ?
C15 C7 C76 C72 -57.7(4) . . . . ?
C15 C22 C27 C72 58.3(4) . . . . ?
C15 C22 C42 C32 -58.4(4) . . . . ?
C16 C25 C28 C48 -59.8(4) . . . . ?
C16 C25 C74 C3 116.5(4) . . . . ?
C16 C25 C74 C59 -61.7(5) . . . . ?
C16 C45 C62 C48 58.9(4) . . . . ?
C17 C2 C72 C27 59.4(5) . . . . ?
C17 C2 C72 C75 178.9(4) . . . . ?
C17 C2 C72 C76 -61.9(5) . . . . ?
C17 O8 C83 C96 -176.6(4) . . . . ?
C18 C59 C74 C3 0.4(6) . . . . ?
C18 C59 C74 C25 178.8(4) . . . . ?
C19 C26 C31 C56 0.7(6) . . . . ?
C19 C45 C62 C48 179.6(3) . . . . ?
C20 O1 C43 C84 174.7(3) . . . . ?
C20 C23 C58 C47 -2.0(6) . . . . ?
C21 C35 C49 O14 -179.7(4) . . . . ?
C21 C35 C49 C65 0.0(7) . . . . ?
C21 C54 C68 O5 -178.3(4) . . . . ?
C21 C54 C68 C65 1.4(6) . . . . ?
C22 C12 C24 O13 -0.3(6) . . . . ?
C22 C12 C24 C53 -177.9(4) . . . . ?
C22 C12 C77 C61 178.1(4) . . . . ?
C22 C27 C72 C2 179.6(3) . . . . ?
C22 C27 C72 C75 57.8(4) . . . . ?
C22 C27 C72 C76 -58.3(4) . . . . ?
C23 C7 C15 C22 -178.7(3) . . . . ?
C23 C7 C39 C32 -179.0(3) . . . . ?
C23 C7 C76 C72 178.7(3) . . . . ?
C23 C20 C55 C29 -3.1(6) . . . . ?
C24 O13 C103 C41 -165.8(4) . . . . ?
C24 C12 C22 C15 -176.7(4) . . . . ?
C24 C12 C22 C27 64.9(5) . . . . ?
C24 C12 C22 C42 -56.1(5) . . . . ?
C24 C12 C77 C61 -0.5(6) . . . . ?
C24 C53 C57 O15 -179.8(5) . . . . ?
C24 C53 C57 C61 0.8(8) . . . . ?
C25 C16 C45 C5 59.2(4) . . . . ?
C25 C16 C45 C19 -179.8(3) . . . . ?
C25 C16 C45 C62 -57.9(4) . . . . ?
C25 C28 C48 C38 -58.2(4) . . . . ?
C25 C28 C48 C54 -179.6(3) . . . . ?
C25 C28 C48 C62 58.1(4) . . . . ?
C26 C19 C45 C5 -119.4(4) . . . . ?
C26 C19 C45 C16 119.5(4) . . . . ?
C26 C19 C45 C62 -0.6(5) . . . . ?
C26 C19 C63 O11 177.3(3) . . . . ?
C26 C19 C63 C51 -1.5(6) . . . . ?
C26 C31 C56 O10 178.6(4) . . . . ?
C26 C31 C56 C51 -1.2(7) . . . . ?
C27 C22 C42 C32 59.6(4) . . . . ?
C27 C72 C75 C32 -58.4(4) . . . . ?
C27 C72 C76 C7 58.4(4) . . . . ?
C28 C25 C74 C3 -121.7(4) . . . . ?
C28 C25 C74 C59 60.1(5) . . . . ?
C28 C48 C54 C21 -125.6(4) . . . . ?
C28 C48 C54 C68 57.5(5) . . . . ?
C28 C48 C62 C45 -58.5(4) . . . . ?
C29 O9 C73 C105 -175.0(4) . . . . ?
C29 C47 C58 C23 -0.4(6) . . . . ?
C30 O2 C13 C78 178.1(4) . . . . ?
C30 C82 C91 C6 0.6(6) . . . . ?
C32 C6 C14 O7 3.3(6) . . . . ?
C32 C6 C14 C67 -177.8(4) . . . . ?
C32 C6 C91 C82 177.3(4) . . . . ?
C33 O14 C49 C35 -1.6(7) . . . . ?
C33 O14 C49 C65 178.7(4) . . . . ?
C34 O12 C66 C71 177.6(5) . . . . ?
C34 C40 C50 O3 -178.3(4) . . . . ?
C34 C40 C50 C97 0.5(7) . . . . ?
C34 C80 C113 C97 0.4(7) . . . . ?
C35 C21 C54 C48 -178.1(4) . . . . ?
C35 C21 C54 C68 -1.0(6) . . . . ?
C35 C49 C65 C68 0.4(7) . . . . ?
C36 O6 C86 C101 -177.6(5) . . . . ?
C37 O16 C98 C79 -178.5(4) . . . . ?
C37 C18 C59 O4 -177.4(4) . . . . ?
C37 C18 C59 C74 1.3(6) . . . . ?
C38 C4 C5 C45 -59.6(4) . . . . ?
C38 C4 C9 C25 59.6(4) . . . . ?
C38 C4 C97 C50 -58.8(5) . . . . ?
C38 C4 C97 C113 122.2(4) . . . . ?
C38 C48 C54 C21 112.8(4) . . . . ?
C38 C48 C54 C68 -64.0(5) . . . . ?
C38 C48 C62 C45 59.4(4) . . . . ?
C39 C7 C15 C22 -58.7(4) . . . . ?
C39 C7 C23 C20 56.0(5) . . . . ?
C39 C7 C23 C58 -122.0(4) . . . . ?
C39 C7 C76 C72 58.8(4) . . . . ?
C39 C32 C42 C22 59.9(4) . . . . ?
C39 C32 C75 C72 -59.7(4) . . . . ?
C40 C34 C80 C113 1.4(6) . . . . ?
C40 C50 C97 C4 -177.9(4) . . . . ?
C40 C50 C97 C113 1.3(6) . . . . ?
C42 C22 C27 C72 -60.1(4) . . . . ?
C42 C32 C39 C7 -60.3(4) . . . . ?
C42 C32 C75 C72 58.8(4) . . . . ?
C43 O1 C20 C23 -165.3(4) . . . . ?
C43 O1 C20 C55 14.2(6) . . . . ?
C45 C16 C25 C9 -58.1(4) . . . . ?
C45 C16 C25 C28 59.1(4) . . . . ?
C45 C16 C25 C74 -177.8(3) . . . . ?
C45 C19 C26 C31 -177.6(4) . . . . ?
C45 C19 C63 O11 -4.5(5) . . . . ?
C45 C19 C63 C51 176.8(4) . . . . ?
C46 O3 C50 C40 3.4(6) . . . . ?
C46 O3 C50 C97 -175.4(4) . . . . ?
C47 C29 C55 C20 0.4(6) . . . . ?
C48 C54 C68 O5 -1.2(6) . . . . ?
C48 C54 C68 C65 178.4(4) . . . . ?
C49 O14 C33 C70 178.9(4) . . . . ?
C49 C65 C68 O5 178.6(4) . . . . ?
C49 C65 C68 C54 -1.1(7) . . . . ?
C50 O3 C46 C92 176.5(5) . . . . ?
C50 C97 C113 C80 -1.7(6) . . . . ?
C52 O4 C59 C18 2.4(6) . . . . ?
C52 O4 C59 C74 -176.4(4) . . . . ?
C53 C57 C61 C77 -0.7(8) . . . . ?
C54 C21 C35 C49 0.4(7) . . . . ?
C54 C48 C62 C45 179.3(3) . . . . ?
C55 C20 C23 C7 -174.5(4) . . . . ?
C55 C20 C23 C58 3.7(6) . . . . ?
C55 C29 C47 C58 1.3(6) . . . . ?
C56 O10 C93 C64 176.2(5) . . . . ?
C56 C51 C63 O11 -177.7(4) . . . . ?
C56 C51 C63 C19 1.0(7) . . . . ?
C57 O15 C102 C106 176.4(5) . . . . ?
C57 C61 C77 C12 0.5(7) . . . . ?
C59 O4 C52 C85 169.0(4) . . . . ?
C59 C18 C37 C11 -1.7(6) . . . . ?
C59 C18 C37 O16 178.0(4) . . . . ?
C60 O7 C14 C6 177.9(4) . . . . ?
C60 O7 C14 C67 -1.0(7) . . . . ?
C62 C48 C54 C21 -5.9(5) . . . . ?
C62 C48 C54 C68 177.2(4) . . . . ?
C63 O11 C81 C118 -71.3(7) . . . . ?
C63 C19 C26 C31 0.6(6) . . . . ?
C63 C19 C45 C5 62.5(4) . . . . ?
C63 C19 C45 C16 -58.6(5) . . . . ?
C63 C19 C45 C62 -178.7(3) . . . . ?
C63 C51 C56 O10 -179.5(4) . . . . ?
C63 C51 C56 C31 0.3(7) . . . . ?
C66 O12 C34 C40 -176.9(4) . . . . ?
C66 O12 C34 C80 4.3(7) . . . . ?
C67 C30 C82 C91 0.3(6) . . . . ?
C68 O5 C10 C100 168.3(5) . . . . ?
C69 C87 C89 C107 171.8(4) . . . . ?
C69 C88 C99 C94 7.0(11) . . . . ?
C69 C95 C108 C94 1.7(10) . . . . ?
C72 C2 C17 O8 0.0(6) . . . . ?
C72 C2 C17 C44 179.3(4) . . . . ?
C73 O9 C29 C47 -6.6(6) . . . . ?
C73 O9 C29 C55 172.4(4) . . . . ?
C74 C3 C11 C37 1.5(7) . . . . ?
C74 C25 C28 C48 178.5(3) . . . . ?
C75 C32 C39 C7 57.3(4) . . . . ?
C75 C32 C42 C22 -57.5(4) . . . . ?
C75 C72 C76 C7 -58.0(4) . . . . ?
C76 C7 C15 C22 59.3(4) . . . . ?
C76 C7 C23 C20 -64.4(5) . . . . ?
C76 C7 C23 C58 117.5(4) . . . . ?
C76 C7 C39 C32 -58.3(4) . . . . ?
C76 C72 C75 C32 59.2(4) . . . . ?
C77 C12 C22 C15 4.9(5) . . . . ?
C77 C12 C22 C27 -113.6(4) . . . . ?
C77 C12 C22 C42 125.5(4) . . . . ?
C77 C12 C24 O13 178.3(4) . . . . ?
C77 C12 C24 C53 0.6(7) . . . . ?
C80 C34 C40 C50 -1.8(7) . . . . ?
C81 O11 C63 C19 163.4(4) . . . . ?
C81 O11 C63 C51 -17.8(6) . . . . ?
C82 C30 C67 C14 -0.8(6) . . . . ?
C83 O8 C17 C2 174.0(4) . . . . ?
C83 O8 C17 C44 -5.3(6) . . . . ?
C86 O6 C36 C8 1.4(7) . . . . ?
C86 O6 C36 C44 179.3(4) . . . . ?
C87 C69 C88 C99 175.8(6) . . . . ?
C87 C69 C95 C108 -179.9(6) . . . . ?
C88 C69 C87 C89 -81.1(6) . . . . ?
C88 C69 C87 N1 157.7(5) . . . . ?
C88 C69 C95 C108 4.2(8) . . . . ?
C91 C6 C14 O7 -178.4(4) . . . . ?
C91 C6 C14 C67 0.5(6) . . . . ?
C91 C6 C32 C39 -115.6(4) . . . . ?
C91 C6 C32 C42 123.2(4) . . . . ?
C91 C6 C32 C75 2.8(5) . . . . ?
C93 O10 C56 C31 8.8(8) . . . . ?
C93 O10 C56 C51 -171.4(5) . . . . ?
N1 C87 C89 C107 -65.1(6) . . . . ?
C95 C69 C87 C89 103.3(6) . . . . ?
C95 C69 C87 N1 -17.9(7) . . . . ?
C95 C69 C88 C99 -8.3(9) . . . . ?
C97 C4 C5 C45 178.3(3) . . . . ?
C97 C4 C9 C25 -179.4(3) . . . . ?
C97 C4 C38 C48 -179.3(3) . . . . ?
C98 O16 C37 C11 -13.0(6) . . . . ?
C98 O16 C37 C18 167.4(4) . . . . ?
C99 C94 C108 C95 -3.6(11) . . . . ?
C102 O15 C57 C53 -176.5(5) . . . . ?
C102 O15 C57 C61 2.8(8) . . . . ?
C103 O13 C24 C12 165.6(4) . . . . ?
C103 O13 C24 C53 -16.7(7) . . . . ?
C108 C94 C99 C88 -0.8(12) . . . . ?
C109 C114 C117 N2 -171.6(11) . . . . ?
C110 C112 C115 C116 -21.4(18) . . . . ?
C111 C104 C116 C115 5(2) . . . . ?
C111 C110 C112 C114 156.0(11) . . . . ?
C111 C110 C112 C115 24.6(19) . . . . ?
C112 C110 C111 C104 -10.8(17) . . . . ?
C112 C114 C117 N2 79.6(12) . . . . ?
C112 C115 C116 C104 9(2) . . . . ?
C114 C112 C115 C116 -155.0(11) . . . . ?
C116 C104 C111 C110 -5.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
