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

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

data_C2
_database_code_depnum_ccdc_archive 'CCDC 1871483'
loop_
_audit_author_name
_audit_author_address
'Kamila Pruszkowska'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H68 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         753.04
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.2461(10)
_cell_length_b                   10.1265(6)
_cell_length_c                   23.6108(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.8549(18)
_cell_angle_gamma                90
_cell_volume                     4360.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.014
_cell_measurement_theta_max      56.6205
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640

_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            33379
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         56.93
_diffrn_reflns_theta_full        56.93
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             11292
_reflns_number_gt                9171
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1457
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.098
_refine_ls_number_reflns         11292
_refine_ls_number_parameters     1127
_refine_ls_number_restraints     81
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+1.4459P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00122(15)
_refine_ls_abs_structure_details 
;
Flack x determined using 3660 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(9)

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'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 1.1201(2) 0.9323(5) 1.2658(2) 0.0709(14) Uani d . . . 1.0 . .
N N2A 1.1039(2) 0.8771(5) 1.3108(2) 0.0677(13) Uani d . . . 1.0 . .
O O1A 0.40692(17) 1.1234(3) 0.95869(15) 0.0567(9) Uani d . . . 1.0 . .
O O2A 0.45324(18) 0.9218(4) 0.97594(18) 0.0683(11) Uani d . . . 1.0 . .
O O3A 0.83089(17) 1.0941(4) 1.12131(16) 0.0628(10) Uani d . . . 1.0 . .
O O4A 0.91290(19) 1.2340(4) 1.08574(18) 0.0715(11) Uani d . . . 1.0 . .
C C1A 0.2087(3) 1.1151(6) 0.9124(2) 0.0588(14) Uani d . . . 1.0 . .
H H1A1 0.1692 1.1799 0.9187 0.071 Uiso calc U . R 1.0 . .
H H1A2 0.1942 1.0309 0.9302 0.071 Uiso calc U . R 1.0 . .
C C2A 0.2792(3) 1.1647(6) 0.9424(2) 0.0623(15) Uani d . . . 1.0 . .
H H2A1 0.2927 1.2521 0.9271 0.075 Uiso calc U . R 1.0 . .
H H2A2 0.2714 1.1745 0.9834 0.075 Uiso calc U . R 1.0 . .
C C3A 0.3403(3) 1.0664(5) 0.9329(2) 0.0536(13) Uani d . . . 1.0 . .
H H3A 0.329 0.9802 0.9513 0.064 Uiso calc U . R 1.0 . .
C C4A 0.3518(3) 1.0466(6) 0.8708(2) 0.0585(14) Uani d . . . 1.0 . .
H H4A1 0.3897 0.978 0.8659 0.07 Uiso calc U . R 1.0 . .
H H4A2 0.37 1.1299 0.8543 0.07 Uiso calc U . R 1.0 . .
C C5A 0.2819(3) 1.0056(5) 0.8393(2) 0.0530(13) Uani d . . . 1.0 . .
C C6A 0.2796(3) 0.8981(6) 0.8077(2) 0.0573(14) Uani d . . . 1.0 . .
H H6A 0.323 0.8465 0.8066 0.069 Uiso calc U . R 1.0 . .
C C7A 0.2146(3) 0.8505(5) 0.7736(2) 0.0574(14) Uani d . . . 1.0 . .
H H7A1 0.195 0.77 0.7915 0.069 Uiso calc U . R 1.0 . .
H H7A2 0.2302 0.8263 0.7352 0.069 Uiso calc U . R 1.0 . .
C C8A 0.1537(3) 0.9536(5) 0.7683(2) 0.0545(13) Uani d . . . 1.0 . .
H H8A 0.1675 1.022 0.7401 0.065 Uiso calc U . R 1.0 . .
C C9A 0.1439(3) 1.0197(5) 0.8257(2) 0.0522(13) Uani d . . . 1.0 . .
H H9A 0.1346 0.9469 0.8532 0.063 Uiso calc U . R 1.0 . .
C C10A 0.2142(3) 1.0928(5) 0.8484(2) 0.0528(13) Uani d . . . 1.0 . .
C C11A 0.0750(3) 1.1094(6) 0.8254(3) 0.0658(16) Uani d . . . 1.0 . .
H H11A 0.067 1.1406 0.8645 0.079 Uiso calc U . R 1.0 . .
H H11B 0.0838 1.1878 0.8016 0.079 Uiso calc U . R 1.0 . .
C C12A 0.0049(3) 1.0380(6) 0.8028(2) 0.0662(16) Uani d . . . 1.0 . .
H H12A -0.0075 0.966 0.8292 0.079 Uiso calc U . R 1.0 . .
H H12B -0.0364 1.1012 0.8013 0.079 Uiso calc U . R 1.0 . .
C C13A 0.0150(3) 0.9803(6) 0.7438(2) 0.0575(14) Uani d . . . 1.0 . .
C C14A 0.0821(3) 0.8887(5) 0.7486(2) 0.0551(14) Uani d . . . 1.0 . .
H H14A 0.0706 0.8229 0.7786 0.066 Uiso calc U . R 1.0 . .
C C15A 0.0802(3) 0.8118(6) 0.6932(2) 0.0664(16) Uani d . . . 1.0 . .
H H15A 0.1051 0.7254 0.6979 0.08 Uiso calc U . R 1.0 . .
H H15B 0.1041 0.8622 0.6629 0.08 Uiso calc U . R 1.0 . .
C C16A -0.0027(3) 0.7935(6) 0.6793(3) 0.0663(16) Uani d . . . 1.0 . .
H H16A -0.0149 0.8231 0.6402 0.08 Uiso calc U . R 1.0 . .
H H16B -0.0166 0.6994 0.6828 0.08 Uiso calc U . R 1.0 . .
C C17A -0.0440(3) 0.8782(6) 0.7224(2) 0.0599(15) Uani d . . . 1.0 . .
H H17A -0.0549 0.8197 0.7552 0.072 Uiso calc U . R 1.0 A 1
C C19A 0.2255(3) 1.2255(6) 0.8178(3) 0.0698(16) Uani d . . . 1.0 . .
H H19A 0.1881 1.2887 0.8294 0.105 Uiso calc U . R 1.0 . .
H H19B 0.2211 1.2119 0.7767 0.105 Uiso calc U . R 1.0 . .
H H19C 0.2743 1.2602 0.8278 0.105 Uiso calc U . R 1.0 . .
C C18A 0.0238(3) 1.0888(6) 0.6990(2) 0.0673(16) Uani d . . . 1.0 . .
H H18A 0.0691 1.1381 0.7073 0.101 Uiso calc U . R 1.0 . .
H H18B -0.0182 1.149 0.6997 0.101 Uiso calc U . R 1.0 . .
H H18C 0.0261 1.0483 0.6614 0.101 Uiso calc U . R 1.0 . .
C C21A -0.1603(3) 1.0103(8) 0.7399(3) 0.085(2) Uani d . . . 1.0 . .
H H21A -0.1652 0.9599 0.775 0.128 Uiso calc U . R 1.0 B 1
H H21B -0.2091 1.031 0.7238 0.128 Uiso calc U . R 1.0 B 1
H H21C -0.1337 1.0925 0.7481 0.128 Uiso calc U . R 1.0 B 1
C C20A -0.1181(3) 0.9286(6) 0.6977(3) 0.0693(16) Uani d . P D 0.644(14) C 1
H H20A -0.1094 0.9831 0.6632 0.083 Uiso calc U P R 0.644(14) C 1
C C22A -0.1623(8) 0.8016(16) 0.6800(9) 0.071(6) Uani d . P D 0.644(14) C 1
H H22A -0.1316 0.7469 0.6554 0.085 Uiso calc U P R 0.644(14) C 1
H H22B -0.1716 0.7496 0.7146 0.085 Uiso calc U P R 0.644(14) C 1
C C23A -0.2367(5) 0.8286(14) 0.6484(5) 0.066(3) Uani d . P D 0.644(14) C 1
H H23A -0.2738 0.8519 0.6764 0.08 Uiso calc U P R 0.644(14) C 1
H H23B -0.2312 0.9051 0.6228 0.08 Uiso calc U P R 0.644(14) C 1
C C24A -0.2640(7) 0.710(2) 0.6139(8) 0.072(5) Uani d . P D 0.644(14) C 1
H H24A -0.2271 0.6917 0.5851 0.087 Uiso calc U P R 0.644(14) C 1
H H24B -0.2646 0.6334 0.6397 0.087 Uiso calc U P R 0.644(14) C 1
C C25A -0.3385(5) 0.7170(12) 0.5833(5) 0.074(4) Uani d . P D 0.644(14) C 1
H H25A -0.3757 0.7234 0.6133 0.089 Uiso calc U P R 0.644(14) C 1
C C26A -0.3476(7) 0.8387(15) 0.5475(5) 0.096(5) Uani d . P D 0.644(14) C 1
H H26A -0.3154 0.8332 0.5151 0.145 Uiso calc U P R 0.644(14) C 1
H H26B -0.3347 0.9167 0.5702 0.145 Uiso calc U P R 0.644(14) C 1
H H26C -0.3987 0.8456 0.5337 0.145 Uiso calc U P R 0.644(14) C 1
C C27A -0.3555(5) 0.5905(14) 0.5507(5) 0.076(4) Uani d . P D 0.644(14) C 1
H H27A -0.4059 0.5939 0.5351 0.114 Uiso calc U P R 0.644(14) C 1
H H27B -0.3501 0.5147 0.5763 0.114 Uiso calc U P R 0.644(14) C 1
H H27C -0.3214 0.5814 0.5197 0.114 Uiso calc U P R 0.644(14) C 1
C C20C -0.1181(3) 0.9286(6) 0.6977(3) 0.0693(16) Uani d . P D 0.356(14) C 2
H H20C -0.1068 0.9887 0.6655 0.083 Uiso calc U P R 0.356(14) C 2
C C22C -0.1711(18) 0.822(2) 0.6736(16) 0.065(11) Uiso d . P D 0.356(14) C 2
H H22E -0.1976 0.7831 0.7055 0.078 Uiso calc U P R 0.356(14) C 2
H H22F -0.1417 0.7509 0.6568 0.078 Uiso calc U P R 0.356(14) C 2
C C23C -0.2284(12) 0.870(2) 0.6284(10) 0.071(8) Uiso d . P D 0.356(14) C 2
H H23E -0.2641 0.9306 0.6455 0.085 Uiso calc U P R 0.356(14) C 2
H H23F -0.204 0.9168 0.5974 0.085 Uiso calc U P R 0.356(14) C 2
C C24C -0.267(2) 0.745(3) 0.6058(17) 0.070(11) Uiso d . P D 0.356(14) C 2
H H24E -0.2307 0.6841 0.59 0.084 Uiso calc U P R 0.356(14) C 2
H H24F -0.2913 0.6993 0.6372 0.084 Uiso calc U P R 0.356(14) C 2
C C25C -0.3246(9) 0.781(2) 0.5597(9) 0.050(6) Uiso d . P D 0.356(14) C 2
H H25C -0.3008 0.8373 0.5308 0.06 Uiso calc U P R 0.356(14) C 2
C C26C -0.3875(10) 0.8579(17) 0.5845(9) 0.074(6) Uiso d . P D 0.356(14) C 2
H H26G -0.4235 0.88 0.5543 0.112 Uiso calc U P R 0.356(14) C 2
H H26H -0.3685 0.9394 0.6019 0.112 Uiso calc U P R 0.356(14) C 2
H H26I -0.411 0.8041 0.6133 0.112 Uiso calc U P R 0.356(14) C 2
C C27C -0.3532(12) 0.656(2) 0.5306(9) 0.077(7) Uiso d . P D 0.356(14) C 2
H H27G -0.3824 0.6054 0.5571 0.116 Uiso calc U P R 0.356(14) C 2
H H27H -0.3118 0.6026 0.5186 0.116 Uiso calc U P R 0.356(14) C 2
H H27I -0.3839 0.6804 0.4974 0.116 Uiso calc U P R 0.356(14) C 2
C C28A 0.4605(3) 1.0396(6) 0.9756(2) 0.0524(13) Uani d . . . 1.0 . .
C C29A 0.5293(2) 1.1118(5) 0.9912(2) 0.0565(14) Uani d . . . 1.0 . .
H H29A 0.5159 1.1994 1.0063 0.068 Uiso calc U . R 1.0 . .
H H29B 0.5566 1.1269 0.9563 0.068 Uiso calc U . R 1.0 . .
C C30A 0.5802(3) 1.0446(5) 1.0343(2) 0.0572(14) Uani d . . . 1.0 . .
H H30A 0.5904 0.9532 1.0219 0.069 Uiso calc U . R 1.0 . .
H H30B 0.5566 1.0403 1.0714 0.069 Uiso calc U . R 1.0 . .
C C31A 0.6524(3) 1.1226(6) 1.0402(2) 0.0630(15) Uani d . . . 1.0 . .
H H31A 0.6745 1.1273 1.0026 0.076 Uiso calc U . R 1.0 . .
H H31B 0.6408 1.214 1.0519 0.076 Uiso calc U . R 1.0 . .
C C32A 0.7084(3) 1.0665(5) 1.0819(2) 0.0578(14) Uani d . . . 1.0 . .
H H32A 0.7203 0.9745 1.0713 0.069 Uiso calc U . R 1.0 . .
H H32B 0.6883 1.0656 1.1204 0.069 Uiso calc U . R 1.0 . .
C C33A 0.7773(3) 1.1507(6) 1.0818(3) 0.0619(15) Uani d . . . 1.0 . .
H H33A 0.7971 1.1528 1.0432 0.074 Uiso calc U . R 1.0 . .
H H33B 0.7658 1.2423 1.0931 0.074 Uiso calc U . R 1.0 . .
C C34A 0.8984(3) 1.1469(6) 1.1184(3) 0.0603(15) Uani d . . . 1.0 . .
C C35A 0.9520(3) 1.0863(6) 1.1598(2) 0.0575(14) Uani d . . . 1.0 . .
C C36A 0.9328(3) 1.0088(6) 1.2051(2) 0.0618(15) Uani d . . . 1.0 . .
H H36A 0.8825 0.9906 1.211 0.074 Uiso calc U . R 1.0 . .
C C37A 0.9858(3) 0.9575(6) 1.2419(2) 0.0636(15) Uani d . . . 1.0 . .
H H37A 0.9722 0.9054 1.2733 0.076 Uiso calc U . R 1.0 . .
C C38A 1.0601(3) 0.9830(6) 1.2324(2) 0.0630(15) Uani d . . . 1.0 . .
C C39A 1.0786(3) 1.0584(6) 1.1870(3) 0.0683(16) Uani d . . . 1.0 . .
H H39A 1.1289 1.0734 1.18 0.082 Uiso calc U . R 1.0 . .
C C40A 1.0260(3) 1.1128(6) 1.1512(3) 0.0675(16) Uani d . . . 1.0 . .
H H40A 1.0397 1.1681 1.1208 0.081 Uiso calc U . R 1.0 . .
C C41A 1.1657(3) 0.8268(5) 1.3425(3) 0.0744(18) Uani d . P D 0.580(10) D 1
C C42A 1.1621(6) 0.7908(9) 1.3965(4) 0.075(4) Uani d . P D 0.580(10) D 1
H H42A 1.1168 0.7977 1.415 0.091 Uiso calc U P R 0.580(10) D 1
C C43A 1.2241(7) 0.7426(10) 1.4266(4) 0.076(4) Uani d . P D 0.580(10) D 1
H H43A 1.2202 0.7177 1.4652 0.091 Uiso calc U P R 0.580(10) D 1
C C44A 1.2904(5) 0.7312(9) 1.4011(5) 0.056(3) Uani d . P D 0.580(10) D 1
C C45A 1.2972(4) 0.7639(9) 1.3446(4) 0.053(3) Uani d . P D 0.580(10) D 1
H H45A 1.343 0.7535 1.3271 0.064 Uiso calc U P R 0.580(10) D 1
C C46A 1.2381(4) 0.8110(10) 1.3137(4) 0.059(3) Uani d . P D 0.580(10) D 1
H H46A 1.2424 0.8333 1.2748 0.071 Uiso calc U P R 0.580(10) D 1
O O5A 1.3559(4) 0.6891(7) 1.4284(3) 0.068(2) Uani d . P D 0.580(10) D 1
C C47A 1.3621(5) 0.6999(13) 1.4889(4) 0.069(3) Uani d . P D 0.580(10) D 1
H H47C 1.3426 0.7861 1.5013 0.083 Uiso calc U P R 0.580(10) D 1
H H47D 1.3336 0.6289 1.5068 0.083 Uiso calc U P R 0.580(10) D 1
C C48A 1.4376(3) 0.6886(8) 1.5052(3) 0.084(2) Uani d . P D 0.580(10) D 1
H H48D 1.4564 0.6034 1.4923 0.126 Uiso calc U P R 0.580(10) D 1
H H48E 1.4432 0.6942 1.5465 0.126 Uiso calc U P R 0.580(10) D 1
H H48F 1.4651 0.7603 1.4879 0.126 Uiso calc U P R 0.580(10) D 1
C C41C 1.1657(3) 0.8268(5) 1.3425(3) 0.0744(18) Uani d . P D 0.420(10) D 2
C C42C 1.1446(10) 0.7423(14) 1.3858(6) 0.082(7) Uiso d . P D 0.420(10) D 2
H H42C 1.0946 0.717 1.3877 0.098 Uiso calc U P R 0.420(10) D 2
C C43C 1.1944(10) 0.6945(17) 1.4259(7) 0.086(7) Uiso d . P D 0.420(10) D 2
H H43C 1.1805 0.6373 1.4556 0.103 Uiso calc U P R 0.420(10) D 2
C C44C 1.2645(11) 0.735(2) 1.4200(8) 0.085(10) Uiso d . P D 0.420(10) D 2
C C45C 1.2832(8) 0.8198(14) 1.3775(6) 0.060(4) Uiso d . P D 0.420(10) D 2
H H45C 1.3331 0.8445 1.3739 0.072 Uiso calc U P R 0.420(10) D 2
C C46C 1.2317(8) 0.8692(15) 1.3406(7) 0.070(5) Uiso d . P D 0.420(10) D 2
H H46C 1.2444 0.9343 1.3136 0.084 Uiso calc U P R 0.420(10) D 2
O O5C 1.3162(6) 0.6861(9) 1.4590(5) 0.068(3) Uiso d . P D 0.420(10) D 2
C C47C 1.3891(8) 0.7419(16) 1.4576(7) 0.069(5) Uiso d . P D 0.420(10) D 2
H H47E 1.386 0.8392 1.4608 0.082 Uiso calc U P R 0.420(10) D 2
H H47F 1.4109 0.7207 1.4208 0.082 Uiso calc U P R 0.420(10) D 2
C C48C 1.4376(3) 0.6886(8) 1.5052(3) 0.084(2) Uani d . P D 0.420(10) D 2
H H48G 1.4189 0.7179 1.5416 0.126 Uiso calc U P R 0.420(10) D 2
H H48H 1.4877 0.7213 1.5012 0.126 Uiso calc U P R 0.420(10) D 2
H H48I 1.4376 0.5919 1.5038 0.126 Uiso calc U P R 0.420(10) D 2
N N1B 1.4726(3) 0.6842(5) 1.2204(3) 0.0850(15) Uani d U . . 1.0 . .
N N2B 1.4528(3) 0.6507(5) 1.2664(2) 0.0766(14) Uani d U . . 1.0 . .
O O1B 0.75292(19) 0.8464(4) 0.92574(16) 0.0732(11) Uani d . . . 1.0 . .
O O2B 0.8391(2) 0.6882(6) 0.91943(19) 0.0876(13) Uani d . . . 1.0 . .
O O5B 1.6800(2) 0.4516(4) 1.40907(17) 0.0784(12) Uani d . . . 1.0 . .
C C1B 0.5675(3) 0.7237(6) 0.8801(2) 0.0640(15) Uani d . . . 1.0 . .
H H1B1 0.5183 0.7552 0.8905 0.077 Uiso calc U . R 1.0 . .
H H1B2 0.5724 0.6311 0.893 0.077 Uiso calc U . R 1.0 . .
C C2B 0.6251(3) 0.8068(7) 0.9114(2) 0.0662(16) Uani d . . . 1.0 . .
H H2B1 0.6194 0.7984 0.9528 0.079 Uiso calc U . R 1.0 . .
H H2B2 0.6189 0.9009 0.9009 0.079 Uiso calc U . R 1.0 . .
C C3B 0.7011(3) 0.7594(6) 0.8956(2) 0.0656(16) Uani d . . . 1.0 . .
H H3B 0.7086 0.6663 0.9086 0.079 Uiso calc U . R 1.0 . .
C C4B 0.7105(3) 0.7684(6) 0.8325(2) 0.0631(16) Uani d . . . 1.0 . .
H H4B1 0.7589 0.7317 0.8231 0.076 Uiso calc U . R 1.0 . .
H H4B2 0.7094 0.8623 0.8208 0.076 Uiso calc U . R 1.0 . .
C C5B 0.6508(3) 0.6936(6) 0.7998(2) 0.0598(15) Uani d . . . 1.0 . .
C C6B 0.6669(3) 0.6054(6) 0.7605(2) 0.0620(15) Uani d . . . 1.0 . .
H H6B 0.7173 0.5873 0.7553 0.074 Uiso calc U . R 1.0 . .
C C7B 0.6125(3) 0.5327(6) 0.7240(2) 0.0610(15) Uani d . . . 1.0 . .
H H7B1 0.6112 0.4391 0.7361 0.073 Uiso calc U . R 1.0 . .
H H7B2 0.6283 0.535 0.6843 0.073 Uiso calc U . R 1.0 . .
C C8B 0.5347(3) 0.5921(6) 0.7269(2) 0.0573(14) Uani d . . . 1.0 . .
H H8B 0.5337 0.6766 0.705 0.069 Uiso calc U . R 1.0 . .
C C9B 0.5185(3) 0.6234(6) 0.7882(2) 0.0578(14) Uani d . . . 1.0 . .
H H9B 0.5271 0.5398 0.8099 0.069 Uiso calc U . R 1.0 . .
C C10B 0.5721(3) 0.7268(6) 0.8147(2) 0.0576(15) Uani d . . . 1.0 . .
C C11B 0.4369(3) 0.6597(6) 0.7954(2) 0.0627(15) Uani d . . . 1.0 . .
H H11C 0.4268 0.6616 0.8364 0.075 Uiso calc U . R 1.0 . .
H H11D 0.4281 0.7496 0.7802 0.075 Uiso calc U . R 1.0 . .
C C12B 0.3832(3) 0.5650(6) 0.7661(2) 0.0610(15) Uani d . . . 1.0 . .
H H12C 0.3326 0.5976 0.7707 0.073 Uiso calc U . R 1.0 . .
H H12D 0.3872 0.4773 0.7845 0.073 Uiso calc U . R 1.0 . .
C C13B 0.3972(3) 0.5500(5) 0.7032(2) 0.0579(14) Uani d . . . 1.0 . .
C C14B 0.4778(3) 0.5002(5) 0.7004(2) 0.0547(13) Uani d . . . 1.0 . .
H H14B 0.4802 0.4173 0.7234 0.066 Uiso calc U . R 1.0 . .
C C15B 0.4850(3) 0.4577(6) 0.6396(2) 0.0650(15) Uani d . . . 1.0 . .
H H15C 0.523 0.3886 0.6365 0.078 Uiso calc U . R 1.0 . .
H H15D 0.4982 0.5337 0.6156 0.078 Uiso calc U . R 1.0 . .
C C16B 0.4084(3) 0.4030(6) 0.6214(2) 0.0659(16) Uani d . . . 1.0 . .
H H16C 0.4105 0.3061 0.6163 0.079 Uiso calc U . R 1.0 . .
H H16D 0.3909 0.4438 0.5853 0.079 Uiso calc U . R 1.0 . .
C C17B 0.3561(3) 0.4395(6) 0.6705(2) 0.0615(15) Uani d . . . 1.0 . .
H H17B 0.3545 0.3613 0.6963 0.074 Uiso calc U . R 1.0 . .
C C19B 0.5543(3) 0.8673(6) 0.7931(3) 0.0688(16) Uani d . . . 1.0 . .
H H19D 0.5938 0.9276 0.8052 0.103 Uiso calc U . R 1.0 . .
H H19E 0.508 0.897 0.8087 0.103 Uiso calc U . R 1.0 . .
H H19F 0.5498 0.8665 0.7516 0.103 Uiso calc U . R 1.0 . .
C C18B 0.3869(3) 0.6829(6) 0.6725(3) 0.0657(15) Uani d . . . 1.0 . .
H H18D 0.3373 0.716 0.6782 0.099 Uiso calc U . R 1.0 . .
H H18E 0.3942 0.6707 0.6318 0.099 Uiso calc U . R 1.0 . .
H H18F 0.4228 0.7467 0.6877 0.099 Uiso calc U . R 1.0 . .
C C20B 0.2770(3) 0.4642(6) 0.6481(3) 0.0673(16) Uani d . . . 1.0 . .
H H20B 0.2783 0.54 0.621 0.081 Uiso calc U . R 1.0 E 1
C C21B 0.2261(3) 0.5026(6) 0.6958(3) 0.0736(17) Uani d . . . 1.0 . .
H H21D 0.2306 0.4376 0.7265 0.11 Uiso calc U . R 1.0 . .
H H21E 0.1753 0.5048 0.6811 0.11 Uiso calc U . R 1.0 . .
H H21F 0.2399 0.5901 0.7104 0.11 Uiso calc U . R 1.0 . .
C C28B 0.8213(3) 0.7962(8) 0.9362(3) 0.081(2) Uani d . . . 1.0 . .
C C29B 0.8674(3) 0.8851(9) 0.9698(3) 0.107(3) Uani d . . . 1.0 . .
H H29C 0.8375 0.9262 0.9992 0.128 Uiso calc U . R 1.0 F 1
H H29D 0.8848 0.9566 0.945 0.128 Uiso calc U . R 1.0 F 1
C C30B 0.9338(3) 0.8187(9) 0.9986(3) 0.099(2) Uani d . P D 0.636(18) G 1
H H30C 0.9193 0.7273 1.0078 0.119 Uiso calc U P R 0.636(18) G 1
H H30D 0.9723 0.8124 0.9701 0.119 Uiso calc U P R 0.636(18) G 1
C C31B 0.9668(4) 0.8742(10) 1.0483(4) 0.065(4) Uani d . P D 0.636(18) G 1
H H31C 0.9295 0.8738 1.0778 0.078 Uiso calc U P R 0.636(18) G 1
H H31D 0.9776 0.9679 1.04 0.078 Uiso calc U P R 0.636(18) G 1
C C32B 1.0368(4) 0.8131(13) 1.0745(7) 0.070(3) Uani d . P D 0.636(18) G 1
H H32C 1.0402 0.836 1.1153 0.084 Uiso calc U P R 0.636(18) G 1
H H32D 1.0333 0.7157 1.0716 0.084 Uiso calc U P R 0.636(18) G 1
C C33B 1.1055(6) 0.8575(17) 1.0472(5) 0.063(4) Uani d . P D 0.636(18) G 1
H H33C 1.1094 0.8154 1.0095 0.075 Uiso calc U P R 0.636(18) G 1
H H33D 1.1047 0.9545 1.0419 0.075 Uiso calc U P R 0.636(18) G 1
O O3B 1.1683(2) 0.8193(5) 1.08423(17) 0.0813(12) Uani d . P D 0.636(18) G 1
C C30D 0.9338(3) 0.8187(9) 0.9986(3) 0.099(2) Uani d . P D 0.364(18) G 2
H H30E 0.9188 0.7777 1.0344 0.119 Uiso calc U P R 0.364(18) G 2
H H30F 0.9517 0.7478 0.9737 0.119 Uiso calc U P R 0.364(18) G 2
C C31D 0.9922(11) 0.911(2) 1.0104(12) 0.099(9) Uiso d . P D 0.364(18) G 2
H H31E 0.9737 0.99 1.0299 0.119 Uiso calc U P R 0.364(18) G 2
H H31F 1.0155 0.9383 0.9751 0.119 Uiso calc U P R 0.364(18) G 2
C C32D 1.0470(13) 0.834(3) 1.0493(14) 0.107(13) Uiso d . P D 0.364(18) G 2
H H32E 1.0292 0.8325 1.0884 0.128 Uiso calc U P R 0.364(18) G 2
H H32F 1.0515 0.7423 1.0358 0.128 Uiso calc U P R 0.364(18) G 2
C C33D 1.1195(13) 0.901(3) 1.0484(13) 0.081(11) Uiso d . P D 0.364(18) G 2
H H33E 1.1374 0.9058 1.0093 0.097 Uiso calc U P R 0.364(18) G 2
H H33F 1.1164 0.9918 1.0639 0.097 Uiso calc U P R 0.364(18) G 2
O O3D 1.1683(2) 0.8193(5) 1.08423(17) 0.0813(12) Uani d . P D 0.364(18) G 2
C C34B 1.2360(3) 0.8535(7) 1.0709(3) 0.0790(19) Uani d . P D 0.71(4) G 1
O O4B 1.2454(5) 0.9049(16) 1.0250(5) 0.071(4) Uani d . P D 0.71(4) G 1
C C34D 1.2360(3) 0.8535(7) 1.0709(3) 0.0790(19) Uani d . P D 0.29(4) G 2
O O4D 1.2645(18) 0.951(2) 1.0439(14) 0.083(8) Uiso d . P D 0.29(4) G 2
C C35B 1.2929(3) 0.8068(6) 1.1124(3) 0.0717(17) Uani d . . . 1.0 . .
C C36B 1.3654(3) 0.8317(6) 1.1003(3) 0.0785(18) Uani d . . . 1.0 . .
H H36B 1.3764 0.8777 1.0665 0.094 Uiso calc U . R 1.0 . .
C C37B 1.4212(4) 0.7914(6) 1.1361(3) 0.0800(19) Uani d . . . 1.0 . .
H H37B 1.4706 0.8078 1.1266 0.096 Uiso calc U . R 1.0 . .
C C38B 1.4067(4) 0.7285(7) 1.1848(4) 0.083(2) Uani d U . . 1.0 . .
C C39B 1.3347(4) 0.6977(7) 1.1991(3) 0.097(2) Uani d . . . 1.0 . .
H H39B 1.3249 0.6499 1.2326 0.117 Uiso calc U . R 1.0 . .
C C40B 1.2773(4) 0.7401(8) 1.1618(3) 0.099(2) Uani d . . . 1.0 . .
H H40B 1.2278 0.7229 1.1707 0.119 Uiso calc U . R 1.0 . .
C C41B 1.5201(4) 0.6044(6) 1.2995(3) 0.0732(17) Uani d U . . 1.0 . .
C C42B 1.5907(4) 0.5971(6) 1.2818(3) 0.0745(17) Uani d . . . 1.0 . .
H H42B 1.6016 0.6265 1.2448 0.089 Uiso calc U . R 1.0 . .
C C43B 1.6466(4) 0.5476(6) 1.3169(3) 0.0722(17) Uani d . . . 1.0 . .
H H43B 1.6954 0.5429 1.3041 0.087 Uiso calc U . R 1.0 . .
C C44B 1.6303(3) 0.5050(6) 1.3710(3) 0.0708(17) Uani d . . . 1.0 . .
C C45B 1.5590(3) 0.5115(7) 1.3889(3) 0.0790(18) Uani d . . . 1.0 . .
H H45B 1.5476 0.4818 1.4258 0.095 Uiso calc U . R 1.0 . .
C C46B 1.5043(4) 0.5609(7) 1.3532(3) 0.0807(19) Uani d . . . 1.0 . .
H H46B 1.4553 0.5652 1.3657 0.097 Uiso calc U . R 1.0 . .
C C47B 1.7548(3) 0.4411(8) 1.3928(3) 0.090(2) Uani d . . . 1.0 . .
H H47A 1.775 0.5298 1.3852 0.108 Uiso calc U . R 1.0 . .
H H47B 1.758 0.3872 1.358 0.108 Uiso calc U . R 1.0 . .
C C48B 1.7973(4) 0.3772(10) 1.4405(3) 0.116(3) Uani d . . . 1.0 . .
H H48A 1.7919 0.4291 1.4752 0.174 Uiso calc U . R 1.0 . .
H H48B 1.8492 0.3728 1.4313 0.174 Uiso calc U . R 1.0 . .
H H48C 1.7786 0.2876 1.4464 0.174 Uiso calc U . R 1.0 . .
C C22B 0.2457(3) 0.3442(7) 0.6156(3) 0.0724(17) Uani d . P D 0.516(13) H 1
H H22C 0.2294 0.2804 0.6444 0.087 Uiso calc U P R 0.516(13) H 1
H H22D 0.2873 0.3025 0.5965 0.087 Uiso calc U P R 0.516(13) H 1
C C23B 0.1819(13) 0.356(2) 0.5704(12) 0.066(7) Uani d . P D 0.516(13) H 1
H H23C 0.1402 0.3999 0.5885 0.079 Uiso calc U P R 0.516(13) H 1
H H23D 0.1983 0.4157 0.54 0.079 Uiso calc U P R 0.516(13) H 1
C C24B 0.1538(10) 0.230(2) 0.5427(8) 0.063(6) Uani d . P D 0.516(13) H 1
H H24C 0.1351 0.1713 0.5726 0.076 Uiso calc U P R 0.516(13) H 1
H H24D 0.1955 0.1841 0.5254 0.076 Uiso calc U P R 0.516(13) H 1
C C25B 0.0924(6) 0.2484(15) 0.4965(6) 0.068(4) Uani d . P D 0.516(13) H 1
H H25B 0.1093 0.3138 0.468 0.082 Uiso calc U P R 0.516(13) H 1
C C26B 0.0224(8) 0.300(3) 0.5221(8) 0.123(9) Uani d . P D 0.516(13) H 1
H H26D -0.0154 0.3116 0.4921 0.185 Uiso calc U P R 0.516(13) H 1
H H26E 0.0323 0.3848 0.5407 0.185 Uiso calc U P R 0.516(13) H 1
H H26F 0.0052 0.2364 0.55 0.185 Uiso calc U P R 0.516(13) H 1
C C27B 0.0762(7) 0.1168(13) 0.4664(6) 0.076(5) Uani d . P D 0.516(13) H 1
H H27D 0.0514 0.0571 0.4922 0.114 Uiso calc U P R 0.516(13) H 1
H H27E 0.1224 0.0768 0.455 0.114 Uiso calc U P R 0.516(13) H 1
H H27F 0.0446 0.1326 0.4327 0.114 Uiso calc U P R 0.516(13) H 1
C C22D 0.2457(3) 0.3442(7) 0.6156(3) 0.0724(17) Uani d . P D 0.484(13) H 2
H H22G 0.2341 0.272 0.6421 0.087 Uiso calc U P R 0.484(13) H 2
H H22H 0.2814 0.3111 0.5883 0.087 Uiso calc U P R 0.484(13) H 2
C C23D 0.1749(13) 0.394(3) 0.5840(13) 0.072(8) Uani d . P D 0.484(13) H 2
H H23G 0.1412 0.4337 0.6113 0.086 Uiso calc U P R 0.484(13) H 2
H H23H 0.1874 0.4625 0.5559 0.086 Uiso calc U P R 0.484(13) H 2
C C24D 0.1385(11) 0.277(3) 0.5544(11) 0.077(7) Uani d . P D 0.484(13) H 2
H H24G 0.1278 0.2083 0.583 0.092 Uiso calc U P R 0.484(13) H 2
H H24H 0.1731 0.238 0.5275 0.092 Uiso calc U P R 0.484(13) H 2
C C25D 0.0666(10) 0.314(2) 0.5218(7) 0.088(6) Uani d . P D 0.484(13) H 2
H H25D 0.0322 0.3558 0.5486 0.106 Uiso calc U P R 0.484(13) H 2
C C26D 0.0821(7) 0.4093(17) 0.4746(7) 0.104(7) Uani d . P D 0.484(13) H 2
H H26J 0.1163 0.3688 0.4486 0.156 Uiso calc U P R 0.484(13) H 2
H H26K 0.1038 0.4901 0.4907 0.156 Uiso calc U P R 0.484(13) H 2
H H26L 0.0362 0.4309 0.454 0.156 Uiso calc U P R 0.484(13) H 2
C C27D 0.0332(11) 0.184(2) 0.4998(9) 0.116(7) Uani d U P D 0.484(13) H 2
H H27J -0.0171 0.2001 0.4857 0.174 Uiso calc U P R 0.484(13) H 2
H H27K 0.0327 0.1195 0.5307 0.174 Uiso calc U P R 0.484(13) H 2
H H27L 0.0625 0.1499 0.4691 0.174 Uiso calc U P R 0.484(13) H 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A N2A . 1.245(6) ?
N1A C38A . 1.424(7) ?
N2A C41A . 1.427(7) ?
O1A C28A . 1.345(6) ?
O1A C3A . 1.461(6) ?
O2A C28A . 1.201(6) ?
O3A C34A . 1.347(6) ?
O3A C33A . 1.448(6) ?
O4A C34A . 1.207(7) ?
C1A C2A . 1.533(7) ?
C1A C10A . 1.533(7) ?
C1A H1A1 . 0.99 ?
C1A H1A2 . 0.99 ?
C2A C3A . 1.517(7) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.500(7) ?
C3A H3A . 1.0 ?
C4A C5A . 1.514(7) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.320(7) ?
C5A C10A . 1.540(7) ?
C6A C7A . 1.492(7) ?
C6A H6A . 0.95 ?
C7A C8A . 1.527(7) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C14A . 1.521(7) ?
C8A C9A . 1.527(7) ?
C8A H8A . 1.0 ?
C9A C11A . 1.551(7) ?
C9A C10A . 1.561(7) ?
C9A H9A . 1.0 ?
C10A C19A . 1.544(8) ?
C11A C12A . 1.548(7) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A C13A . 1.526(7) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C18A . 1.537(8) ?
C13A C14A . 1.538(7) ?
C13A C17A . 1.564(7) ?
C14A C15A . 1.523(7) ?
C14A H14A . 1.0 ?
C15A C16A . 1.550(7) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.544(8) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A C20A . 1.543(7) ?
C17A H17A . 1.0 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C21A C20A . 1.524(8) ?
C21A H21A . 0.98 ?
C21A H21B . 0.98 ?
C21A H21C . 0.98 ?
C20A C22A . 1.567(13) ?
C20A H20A . 1.0 ?
C22A C23A . 1.553(13) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A C24A . 1.522(15) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.520(12) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C26A . 1.500(16) ?
C25A C27A . 1.521(14) ?
C25A H25A . 1.0 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C22C C23C . 1.55(2) ?
C22C H22E . 0.99 ?
C22C H22F . 0.99 ?
C23C C24C . 1.54(2) ?
C23C H23E . 0.99 ?
C23C H23F . 0.99 ?
C24C C25C . 1.53(2) ?
C24C H24E . 0.99 ?
C24C H24F . 0.99 ?
C25C C27C . 1.52(2) ?
C25C C26C . 1.52(2) ?
C25C H25C . 1.0 ?
C26C H26G . 0.98 ?
C26C H26H . 0.98 ?
C26C H26I . 0.98 ?
C27C H27G . 0.98 ?
C27C H27H . 0.98 ?
C27C H27I . 0.98 ?
C28A C29A . 1.489(7) ?
C29A C30A . 1.517(7) ?
C29A H29A . 0.99 ?
C29A H29B . 0.99 ?
C30A C31A . 1.537(7) ?
C30A H30A . 0.99 ?
C30A H30B . 0.99 ?
C31A C32A . 1.507(7) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.519(7) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A C35A . 1.492(8) ?
C35A C36A . 1.380(8) ?
C35A C40A . 1.398(7) ?
C36A C37A . 1.380(7) ?
C36A H36A . 0.95 ?
C37A C38A . 1.405(7) ?
C37A H37A . 0.95 ?
C38A C39A . 1.368(8) ?
C39A C40A . 1.373(7) ?
C39A H39A . 0.95 ?
C40A H40A . 0.95 ?
C41A C42A . 1.328(10) ?
C41A C46A . 1.515(10) ?
C42A C43A . 1.405(12) ?
C42A H42A . 0.95 ?
C43A C44A . 1.374(16) ?
C43A H43A . 0.95 ?
C44A C45A . 1.384(12) ?
C44A O5A . 1.407(9) ?
C45A C46A . 1.368(10) ?
C45A H45A . 0.95 ?
C46A H46A . 0.95 ?
O5A C47A . 1.434(11) ?
C47A C48A . 1.423(11) ?
C47A H47C . 0.99 ?
C47A H47D . 0.99 ?
C48A H48D . 0.98 ?
C48A H48E . 0.98 ?
C48A H48F . 0.98 ?
C42C C43C . 1.378(19) ?
C42C H42C . 0.95 ?
C43C C44C . 1.35(2) ?
C43C H43C . 0.95 ?
C44C C45C . 1.37(2) ?
C44C O5C . 1.388(18) ?
C45C C46C . 1.357(16) ?
C45C H45C . 0.95 ?
C46C H46C . 0.95 ?
O5C C47C . 1.445(16) ?
C47C H47E . 0.99 ?
C47C H47F . 0.99 ?
N1B N2B . 1.204(7) ?
N1B C38B . 1.513(8) ?
N2B C41B . 1.509(8) ?
O1B C28B . 1.363(7) ?
O1B C3B . 1.460(7) ?
O2B C28B . 1.210(8) ?
O5B C44B . 1.367(7) ?
O5B C47B . 1.433(7) ?
C1B C2B . 1.520(8) ?
C1B C10B . 1.549(7) ?
C1B H1B1 . 0.99 ?
C1B H1B2 . 0.99 ?
C2B C3B . 1.524(7) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.510(7) ?
C3B H3B . 1.0 ?
C4B C5B . 1.517(8) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.327(8) ?
C5B C10B . 1.526(7) ?
C6B C7B . 1.489(7) ?
C6B H6B . 0.95 ?
C7B C8B . 1.546(7) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C14B . 1.515(7) ?
C8B C9B . 1.521(7) ?
C8B H8B . 1.0 ?
C9B C11B . 1.549(7) ?
C9B C10B . 1.551(8) ?
C9B H9B . 1.0 ?
C10B C19B . 1.542(8) ?
C11B C12B . 1.521(8) ?
C11B H11C . 0.99 ?
C11B H11D . 0.99 ?
C12B C13B . 1.521(8) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C13B C18B . 1.538(8) ?
C13B C17B . 1.541(8) ?
C13B C14B . 1.557(7) ?
C14B C15B . 1.508(8) ?
C14B H14B . 1.0 ?
C15B C16B . 1.551(7) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.569(8) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B C20B . 1.541(7) ?
C17B H17B . 1.0 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C20B C21B . 1.533(8) ?
C20B C22B . 1.537(9) ?
C20B H20B . 1.0 ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C28B C29B . 1.451(10) ?
C29B C30B . 1.525(9) ?
C29B H29C . 0.99 ?
C29B H29D . 0.99 ?
C30B C31B . 1.418(11) ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C31B C32B . 1.532(12) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.497(16) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B O3B . 1.471(9) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
O3B C34B . 1.330(7) ?
C31D C32D . 1.54(2) ?
C31D H31E . 0.99 ?
C31D H31F . 0.99 ?
C32D C33D . 1.49(2) ?
C32D H32E . 0.99 ?
C32D H32F . 0.99 ?
C33D H33E . 0.99 ?
C33D H33F . 0.99 ?
C34B O4B . 1.221(8) ?
C34B C35B . 1.482(9) ?
C35B C36B . 1.385(8) ?
C35B C40B . 1.385(9) ?
C36B C37B . 1.364(8) ?
C36B H36B . 0.95 ?
C37B C38B . 1.349(9) ?
C37B H37B . 0.95 ?
C38B C39B . 1.401(10) ?
C39B C40B . 1.413(9) ?
C39B H39B . 0.95 ?
C40B H40B . 0.95 ?
C41B C42B . 1.369(9) ?
C41B C46B . 1.381(9) ?
C42B C43B . 1.387(9) ?
C42B H42B . 0.95 ?
C43B C44B . 1.391(9) ?
C43B H43B . 0.95 ?
C44B C45B . 1.383(8) ?
C45B C46B . 1.379(8) ?
C45B H45B . 0.95 ?
C46B H46B . 0.95 ?
C47B C48B . 1.494(9) ?
C47B H47A . 0.99 ?
C47B H47B . 0.99 ?
C48B H48A . 0.98 ?
C48B H48B . 0.98 ?
C48B H48C . 0.98 ?
C22B C23B . 1.559(15) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B C24B . 1.52(2) ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C24B C25B . 1.549(16) ?
C24B H24C . 0.99 ?
C24B H24D . 0.99 ?
C25B C26B . 1.52(2) ?
C25B C27B . 1.534(18) ?
C25B H25B . 1.0 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C23D C24D . 1.52(2) ?
C23D H23G . 0.99 ?
C23D H23H . 0.99 ?
C24D C25D . 1.546(18) ?
C24D H24G . 0.99 ?
C24D H24H . 0.99 ?
C25D C26D . 1.51(2) ?
C25D C27D . 1.53(2) ?
C25D H25D . 1.0 ?
C26D H26J . 0.98 ?
C26D H26K . 0.98 ?
C26D H26L . 0.98 ?
C27D H27J . 0.98 ?
C27D H27K . 0.98 ?
C27D H27L . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2A N1A C38A . . 115.8(5) ?
N1A N2A C41A . . 113.8(5) ?
C28A O1A C3A . . 117.5(4) ?
C34A O3A C33A . . 114.2(5) ?
C2A C1A C10A . . 115.0(4) ?
C2A C1A H1A1 . . 108.5 ?
C10A C1A H1A1 . . 108.5 ?
C2A C1A H1A2 . . 108.5 ?
C10A C1A H1A2 . . 108.5 ?
H1A1 C1A H1A2 . . 107.5 ?
C3A C2A C1A . . 109.1(4) ?
C3A C2A H2A1 . . 109.9 ?
C1A C2A H2A1 . . 109.9 ?
C3A C2A H2A2 . . 109.9 ?
C1A C2A H2A2 . . 109.9 ?
H2A1 C2A H2A2 . . 108.3 ?
O1A C3A C4A . . 108.6(4) ?
O1A C3A C2A . . 106.5(4) ?
C4A C3A C2A . . 111.0(4) ?
O1A C3A H3A . . 110.2 ?
C4A C3A H3A . . 110.2 ?
C2A C3A H3A . . 110.2 ?
C3A C4A C5A . . 112.0(4) ?
C3A C4A H4A1 . . 109.2 ?
C5A C4A H4A1 . . 109.2 ?
C3A C4A H4A2 . . 109.2 ?
C5A C4A H4A2 . . 109.2 ?
H4A1 C4A H4A2 . . 107.9 ?
C6A C5A C4A . . 121.0(5) ?
C6A C5A C10A . . 122.7(4) ?
C4A C5A C10A . . 116.2(5) ?
C5A C6A C7A . . 125.6(5) ?
C5A C6A H6A . . 117.2 ?
C7A C6A H6A . . 117.2 ?
C6A C7A C8A . . 112.7(4) ?
C6A C7A H7A1 . . 109.0 ?
C8A C7A H7A1 . . 109.0 ?
C6A C7A H7A2 . . 109.0 ?
C8A C7A H7A2 . . 109.0 ?
H7A1 C7A H7A2 . . 107.8 ?
C14A C8A C7A . . 110.1(4) ?
C14A C8A C9A . . 109.7(4) ?
C7A C8A C9A . . 109.4(4) ?
C14A C8A H8A . . 109.2 ?
C7A C8A H8A . . 109.2 ?
C9A C8A H8A . . 109.2 ?
C8A C9A C11A . . 111.7(4) ?
C8A C9A C10A . . 113.2(4) ?
C11A C9A C10A . . 112.4(4) ?
C8A C9A H9A . . 106.3 ?
C11A C9A H9A . . 106.3 ?
C10A C9A H9A . . 106.3 ?
C1A C10A C5A . . 107.5(4) ?
C1A C10A C19A . . 110.3(5) ?
C5A C10A C19A . . 108.3(4) ?
C1A C10A C9A . . 109.2(4) ?
C5A C10A C9A . . 109.5(4) ?
C19A C10A C9A . . 111.9(4) ?
C12A C11A C9A . . 112.8(5) ?
C12A C11A H11A . . 109.0 ?
C9A C11A H11A . . 109.0 ?
C12A C11A H11B . . 109.0 ?
C9A C11A H11B . . 109.0 ?
H11A C11A H11B . . 107.8 ?
C13A C12A C11A . . 111.8(4) ?
C13A C12A H12A . . 109.3 ?
C11A C12A H12A . . 109.3 ?
C13A C12A H12B . . 109.3 ?
C11A C12A H12B . . 109.3 ?
H12A C12A H12B . . 107.9 ?
C12A C13A C18A . . 111.9(5) ?
C12A C13A C14A . . 106.4(4) ?
C18A C13A C14A . . 112.4(4) ?
C12A C13A C17A . . 116.5(4) ?
C18A C13A C17A . . 109.6(4) ?
C14A C13A C17A . . 99.4(4) ?
C8A C14A C15A . . 118.6(4) ?
C8A C14A C13A . . 115.8(4) ?
C15A C14A C13A . . 104.5(4) ?
C8A C14A H14A . . 105.6 ?
C15A C14A H14A . . 105.6 ?
C13A C14A H14A . . 105.6 ?
C14A C15A C16A . . 103.7(4) ?
C14A C15A H15A . . 111.0 ?
C16A C15A H15A . . 111.0 ?
C14A C15A H15B . . 111.0 ?
C16A C15A H15B . . 111.0 ?
H15A C15A H15B . . 109.0 ?
C17A C16A C15A . . 106.8(4) ?
C17A C16A H16A . . 110.4 ?
C15A C16A H16A . . 110.4 ?
C17A C16A H16B . . 110.4 ?
C15A C16A H16B . . 110.4 ?
H16A C16A H16B . . 108.6 ?
C20A C17A C16A . . 112.0(4) ?
C20A C17A C13A . . 119.3(5) ?
C16A C17A C13A . . 103.6(4) ?
C20A C17A H17A . . 107.1 ?
C16A C17A H17A . . 107.1 ?
C13A C17A H17A . . 107.1 ?
C10A C19A H19A . . 109.5 ?
C10A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C10A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C13A C18A H18A . . 109.5 ?
C13A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C13A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
C21A C20A C17A . . 112.8(5) ?
C21A C20A C22A . . 110.7(9) ?
C17A C20A C22A . . 105.4(7) ?
C21A C20A H20A . . 109.3 ?
C17A C20A H20A . . 109.3 ?
C22A C20A H20A . . 109.3 ?
C23A C22A C20A . . 114.7(12) ?
C23A C22A H22A . . 108.6 ?
C20A C22A H22A . . 108.6 ?
C23A C22A H22B . . 108.6 ?
C20A C22A H22B . . 108.6 ?
H22A C22A H22B . . 107.6 ?
C24A C23A C22A . . 112.6(11) ?
C24A C23A H23A . . 109.1 ?
C22A C23A H23A . . 109.1 ?
C24A C23A H23B . . 109.1 ?
C22A C23A H23B . . 109.1 ?
H23A C23A H23B . . 107.8 ?
C25A C24A C23A . . 119.5(13) ?
C25A C24A H24A . . 107.5 ?
C23A C24A H24A . . 107.5 ?
C25A C24A H24B . . 107.5 ?
C23A C24A H24B . . 107.5 ?
H24A C24A H24B . . 107.0 ?
C26A C25A C24A . . 112.7(13) ?
C26A C25A C27A . . 112.9(10) ?
C24A C25A C27A . . 111.6(10) ?
C26A C25A H25A . . 106.4 ?
C24A C25A H25A . . 106.4 ?
C27A C25A H25A . . 106.4 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C23C C22C H22E . . 108.3 ?
C23C C22C H22F . . 108.3 ?
H22E C22C H22F . . 107.4 ?
C24C C23C C22C . . 106.0(16) ?
C24C C23C H23E . . 110.5 ?
C22C C23C H23E . . 110.5 ?
C24C C23C H23F . . 110.5 ?
C22C C23C H23F . . 110.5 ?
H23E C23C H23F . . 108.7 ?
C25C C24C C23C . . 110.5(19) ?
C25C C24C H24E . . 109.6 ?
C23C C24C H24E . . 109.6 ?
C25C C24C H24F . . 109.6 ?
C23C C24C H24F . . 109.6 ?
H24E C24C H24F . . 108.1 ?
C27C C25C C26C . . 110.3(15) ?
C27C C25C C24C . . 110.0(18) ?
C26C C25C C24C . . 111.(2) ?
C27C C25C H25C . . 108.5 ?
C26C C25C H25C . . 108.5 ?
C24C C25C H25C . . 108.5 ?
C25C C26C H26G . . 109.5 ?
C25C C26C H26H . . 109.5 ?
H26G C26C H26H . . 109.5 ?
C25C C26C H26I . . 109.5 ?
H26G C26C H26I . . 109.5 ?
H26H C26C H26I . . 109.5 ?
C25C C27C H27G . . 109.5 ?
C25C C27C H27H . . 109.5 ?
H27G C27C H27H . . 109.5 ?
C25C C27C H27I . . 109.5 ?
H27G C27C H27I . . 109.5 ?
H27H C27C H27I . . 109.5 ?
O2A C28A O1A . . 123.4(5) ?
O2A C28A C29A . . 125.3(5) ?
O1A C28A C29A . . 111.3(5) ?
C28A C29A C30A . . 116.1(5) ?
C28A C29A H29A . . 108.3 ?
C30A C29A H29A . . 108.3 ?
C28A C29A H29B . . 108.3 ?
C30A C29A H29B . . 108.3 ?
H29A C29A H29B . . 107.4 ?
C29A C30A C31A . . 109.6(5) ?
C29A C30A H30A . . 109.8 ?
C31A C30A H30A . . 109.8 ?
C29A C30A H30B . . 109.8 ?
C31A C30A H30B . . 109.8 ?
H30A C30A H30B . . 108.2 ?
C32A C31A C30A . . 115.3(5) ?
C32A C31A H31A . . 108.5 ?
C30A C31A H31A . . 108.5 ?
C32A C31A H31B . . 108.5 ?
C30A C31A H31B . . 108.5 ?
H31A C31A H31B . . 107.5 ?
C31A C32A C33A . . 109.3(5) ?
C31A C32A H32A . . 109.8 ?
C33A C32A H32A . . 109.8 ?
C31A C32A H32B . . 109.8 ?
C33A C32A H32B . . 109.8 ?
H32A C32A H32B . . 108.3 ?
O3A C33A C32A . . 108.5(4) ?
O3A C33A H33A . . 110.0 ?
C32A C33A H33A . . 110.0 ?
O3A C33A H33B . . 110.0 ?
C32A C33A H33B . . 110.0 ?
H33A C33A H33B . . 108.4 ?
O4A C34A O3A . . 122.8(5) ?
O4A C34A C35A . . 124.6(5) ?
O3A C34A C35A . . 112.6(5) ?
C36A C35A C40A . . 119.5(5) ?
C36A C35A C34A . . 124.4(5) ?
C40A C35A C34A . . 116.1(5) ?
C35A C36A C37A . . 120.8(5) ?
C35A C36A H36A . . 119.6 ?
C37A C36A H36A . . 119.6 ?
C36A C37A C38A . . 119.4(5) ?
C36A C37A H37A . . 120.3 ?
C38A C37A H37A . . 120.3 ?
C39A C38A C37A . . 119.4(5) ?
C39A C38A N1A . . 115.6(5) ?
C37A C38A N1A . . 125.0(5) ?
C38A C39A C40A . . 121.4(5) ?
C38A C39A H39A . . 119.3 ?
C40A C39A H39A . . 119.3 ?
C39A C40A C35A . . 119.5(6) ?
C39A C40A H40A . . 120.3 ?
C35A C40A H40A . . 120.3 ?
C42A C41A N2A . . 122.6(7) ?
C42A C41A C46A . . 118.2(7) ?
N2A C41A C46A . . 119.2(6) ?
C41A C42A C43A . . 121.2(9) ?
C41A C42A H42A . . 119.4 ?
C43A C42A H42A . . 119.4 ?
C44A C43A C42A . . 120.8(9) ?
C44A C43A H43A . . 119.6 ?
C42A C43A H43A . . 119.6 ?
C43A C44A C45A . . 120.7(7) ?
C43A C44A O5A . . 124.8(10) ?
C45A C44A O5A . . 114.5(9) ?
C46A C45A C44A . . 120.3(7) ?
C46A C45A H45A . . 119.9 ?
C44A C45A H45A . . 119.9 ?
C45A C46A C41A . . 118.8(7) ?
C45A C46A H46A . . 120.6 ?
C41A C46A H46A . . 120.6 ?
C44A O5A C47A . . 118.2(8) ?
C48A C47A O5A . . 107.8(8) ?
C48A C47A H47C . . 110.1 ?
O5A C47A H47C . . 110.1 ?
C48A C47A H47D . . 110.1 ?
O5A C47A H47D . . 110.1 ?
H47C C47A H47D . . 108.5 ?
C47A C48A H48D . . 109.5 ?
C47A C48A H48E . . 109.5 ?
H48D C48A H48E . . 109.5 ?
C47A C48A H48F . . 109.5 ?
H48D C48A H48F . . 109.5 ?
H48E C48A H48F . . 109.5 ?
C43C C42C H42C . . 119.1 ?
C44C C43C C42C . . 115.3(18) ?
C44C C43C H43C . . 122.3 ?
C42C C43C H43C . . 122.3 ?
C43C C44C C45C . . 121.5(17) ?
C43C C44C O5C . . 116.8(19) ?
C45C C44C O5C . . 121.8(17) ?
C46C C45C C44C . . 121.1(14) ?
C46C C45C H45C . . 119.5 ?
C44C C45C H45C . . 119.5 ?
C45C C46C H46C . . 120.4 ?
C44C O5C C47C . . 116.9(13) ?
O5C C47C H47E . . 109.4 ?
O5C C47C H47F . . 109.4 ?
H47E C47C H47F . . 108.0 ?
N2B N1B C38B . . 109.2(6) ?
N1B N2B C41B . . 107.0(6) ?
C28B O1B C3B . . 116.0(5) ?
C44B O5B C47B . . 118.1(5) ?
C2B C1B C10B . . 114.5(5) ?
C2B C1B H1B1 . . 108.6 ?
C10B C1B H1B1 . . 108.6 ?
C2B C1B H1B2 . . 108.6 ?
C10B C1B H1B2 . . 108.6 ?
H1B1 C1B H1B2 . . 107.6 ?
C1B C2B C3B . . 109.1(5) ?
C1B C2B H2B1 . . 109.9 ?
C3B C2B H2B1 . . 109.9 ?
C1B C2B H2B2 . . 109.9 ?
C3B C2B H2B2 . . 109.9 ?
H2B1 C2B H2B2 . . 108.3 ?
O1B C3B C4B . . 110.6(5) ?
O1B C3B C2B . . 105.7(5) ?
C4B C3B C2B . . 110.9(5) ?
O1B C3B H3B . . 109.8 ?
C4B C3B H3B . . 109.8 ?
C2B C3B H3B . . 109.8 ?
C3B C4B C5B . . 111.6(5) ?
C3B C4B H4B1 . . 109.3 ?
C5B C4B H4B1 . . 109.3 ?
C3B C4B H4B2 . . 109.3 ?
C5B C4B H4B2 . . 109.3 ?
H4B1 C4B H4B2 . . 108.0 ?
C6B C5B C4B . . 121.3(5) ?
C6B C5B C10B . . 122.8(5) ?
C4B C5B C10B . . 115.9(5) ?
C5B C6B C7B . . 125.4(5) ?
C5B C6B H6B . . 117.3 ?
C7B C6B H6B . . 117.3 ?
C6B C7B C8B . . 112.2(5) ?
C6B C7B H7B1 . . 109.2 ?
C8B C7B H7B1 . . 109.2 ?
C6B C7B H7B2 . . 109.2 ?
C8B C7B H7B2 . . 109.2 ?
H7B1 C7B H7B2 . . 107.9 ?
C14B C8B C9B . . 111.7(4) ?
C14B C8B C7B . . 111.2(4) ?
C9B C8B C7B . . 109.3(4) ?
C14B C8B H8B . . 108.2 ?
C9B C8B H8B . . 108.2 ?
C7B C8B H8B . . 108.2 ?
C8B C9B C11B . . 111.8(4) ?
C8B C9B C10B . . 112.7(4) ?
C11B C9B C10B . . 113.1(4) ?
C8B C9B H9B . . 106.2 ?
C11B C9B H9B . . 106.2 ?
C10B C9B H9B . . 106.2 ?
C5B C10B C19B . . 108.5(5) ?
C5B C10B C1B . . 107.9(4) ?
C19B C10B C1B . . 109.3(5) ?
C5B C10B C9B . . 110.0(4) ?
C19B C10B C9B . . 111.4(4) ?
C1B C10B C9B . . 109.5(4) ?
C12B C11B C9B . . 114.0(5) ?
C12B C11B H11C . . 108.7 ?
C9B C11B H11C . . 108.7 ?
C12B C11B H11D . . 108.7 ?
C9B C11B H11D . . 108.7 ?
H11C C11B H11D . . 107.6 ?
C11B C12B C13B . . 112.5(4) ?
C11B C12B H12C . . 109.1 ?
C13B C12B H12C . . 109.1 ?
C11B C12B H12D . . 109.1 ?
C13B C12B H12D . . 109.1 ?
H12C C12B H12D . . 107.8 ?
C12B C13B C18B . . 110.6(5) ?
C12B C13B C17B . . 117.9(4) ?
C18B C13B C17B . . 110.4(4) ?
C12B C13B C14B . . 105.2(4) ?
C18B C13B C14B . . 111.3(4) ?
C17B C13B C14B . . 100.9(4) ?
C15B C14B C8B . . 119.2(4) ?
C15B C14B C13B . . 104.2(4) ?
C8B C14B C13B . . 114.8(4) ?
C15B C14B H14B . . 105.9 ?
C8B C14B H14B . . 105.9 ?
C13B C14B H14B . . 105.9 ?
C14B C15B C16B . . 105.1(4) ?
C14B C15B H15C . . 110.7 ?
C16B C15B H15C . . 110.7 ?
C14B C15B H15D . . 110.7 ?
C16B C15B H15D . . 110.7 ?
H15C C15B H15D . . 108.8 ?
C15B C16B C17B . . 106.0(4) ?
C15B C16B H16C . . 110.5 ?
C17B C16B H16C . . 110.5 ?
C15B C16B H16D . . 110.5 ?
C17B C16B H16D . . 110.5 ?
H16C C16B H16D . . 108.7 ?
C20B C17B C13B . . 119.3(5) ?
C20B C17B C16B . . 111.8(5) ?
C13B C17B C16B . . 104.1(4) ?
C20B C17B H17B . . 107.0 ?
C13B C17B H17B . . 107.0 ?
C16B C17B H17B . . 107.0 ?
C10B C19B H19D . . 109.5 ?
C10B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C10B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C13B C18B H18D . . 109.5 ?
C13B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C13B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C21B C20B C22B . . 110.1(5) ?
C21B C20B C17B . . 111.9(5) ?
C22B C20B C17B . . 111.8(5) ?
C21B C20B H20B . . 107.6 ?
C22B C20B H20B . . 107.6 ?
C17B C20B H20B . . 107.6 ?
C20B C21B H21D . . 109.5 ?
C20B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
O2B C28B O1B . . 122.1(6) ?
O2B C28B C29B . . 125.6(6) ?
O1B C28B C29B . . 112.2(7) ?
C28B C29B C30B . . 114.1(7) ?
C28B C29B H29C . . 108.7 ?
C30B C29B H29C . . 108.7 ?
C28B C29B H29D . . 108.7 ?
C30B C29B H29D . . 108.7 ?
H29C C29B H29D . . 107.6 ?
C31B C30B C29B . . 120.3(7) ?
C31B C30B H30C . . 107.3 ?
C29B C30B H30C . . 107.3 ?
C31B C30B H30D . . 107.3 ?
C29B C30B H30D . . 107.3 ?
H30C C30B H30D . . 106.9 ?
C30B C31B C32B . . 120.0(8) ?
C30B C31B H31C . . 107.3 ?
C32B C31B H31C . . 107.3 ?
C30B C31B H31D . . 107.3 ?
C32B C31B H31D . . 107.3 ?
H31C C31B H31D . . 106.9 ?
C33B C32B C31B . . 113.8(11) ?
C33B C32B H32C . . 108.8 ?
C31B C32B H32C . . 108.8 ?
C33B C32B H32D . . 108.8 ?
C31B C32B H32D . . 108.8 ?
H32C C32B H32D . . 107.7 ?
O3B C33B C32B . . 108.1(9) ?
O3B C33B H33C . . 110.1 ?
C32B C33B H33C . . 110.1 ?
O3B C33B H33D . . 110.1 ?
C32B C33B H33D . . 110.1 ?
H33C C33B H33D . . 108.4 ?
C34B O3B C33B . . 120.2(7) ?
C32D C31D H31E . . 110.8 ?
C32D C31D H31F . . 110.8 ?
H31E C31D H31F . . 108.9 ?
C33D C32D C31D . . 109.(2) ?
C33D C32D H32E . . 109.9 ?
C31D C32D H32E . . 109.9 ?
C33D C32D H32F . . 109.9 ?
C31D C32D H32F . . 109.9 ?
H32E C32D H32F . . 108.3 ?
C32D C33D H33E . . 110.7 ?
C32D C33D H33F . . 110.7 ?
H33E C33D H33F . . 108.8 ?
O4B C34B O3B . . 118.6(8) ?
O4B C34B C35B . . 127.5(7) ?
O3B C34B C35B . . 113.4(6) ?
C36B C35B C40B . . 119.1(6) ?
C36B C35B C34B . . 117.3(6) ?
C40B C35B C34B . . 123.6(6) ?
C37B C36B C35B . . 121.1(7) ?
C37B C36B H36B . . 119.5 ?
C35B C36B H36B . . 119.5 ?
C38B C37B C36B . . 120.4(7) ?
C38B C37B H37B . . 119.8 ?
C36B C37B H37B . . 119.8 ?
C37B C38B C39B . . 121.4(6) ?
C37B C38B N1B . . 116.1(6) ?
C39B C38B N1B . . 122.3(7) ?
C38B C39B C40B . . 117.7(7) ?
C38B C39B H39B . . 121.2 ?
C40B C39B H39B . . 121.2 ?
C35B C40B C39B . . 120.2(7) ?
C35B C40B H40B . . 119.9 ?
C39B C40B H40B . . 119.9 ?
C42B C41B C46B . . 119.3(6) ?
C42B C41B N2B . . 128.0(6) ?
C46B C41B N2B . . 112.6(6) ?
C41B C42B C43B . . 121.2(6) ?
C41B C42B H42B . . 119.4 ?
C43B C42B H42B . . 119.4 ?
C42B C43B C44B . . 119.1(6) ?
C42B C43B H43B . . 120.5 ?
C44B C43B H43B . . 120.5 ?
O5B C44B C45B . . 115.5(6) ?
O5B C44B C43B . . 124.7(6) ?
C45B C44B C43B . . 119.8(6) ?
C46B C45B C44B . . 120.1(6) ?
C46B C45B H45B . . 120.0 ?
C44B C45B H45B . . 120.0 ?
C45B C46B C41B . . 120.5(6) ?
C45B C46B H46B . . 119.7 ?
C41B C46B H46B . . 119.7 ?
O5B C47B C48B . . 107.8(6) ?
O5B C47B H47A . . 110.1 ?
C48B C47B H47A . . 110.1 ?
O5B C47B H47B . . 110.1 ?
C48B C47B H47B . . 110.1 ?
H47A C47B H47B . . 108.5 ?
C47B C48B H48A . . 109.5 ?
C47B C48B H48B . . 109.5 ?
H48A C48B H48B . . 109.5 ?
C47B C48B H48C . . 109.5 ?
H48A C48B H48C . . 109.5 ?
H48B C48B H48C . . 109.5 ?
C20B C22B C23B . . 122.5(10) ?
C20B C22B H22C . . 106.7 ?
C23B C22B H22C . . 106.7 ?
C20B C22B H22D . . 106.7 ?
C23B C22B H22D . . 106.7 ?
H22C C22B H22D . . 106.6 ?
C24B C23B C22B . . 117.6(15) ?
C24B C23B H23C . . 107.9 ?
C22B C23B H23C . . 107.9 ?
C24B C23B H23D . . 107.9 ?
C22B C23B H23D . . 107.9 ?
H23C C23B H23D . . 107.2 ?
C23B C24B C25B . . 115.3(15) ?
C23B C24B H24C . . 108.5 ?
C25B C24B H24C . . 108.5 ?
C23B C24B H24D . . 108.5 ?
C25B C24B H24D . . 108.5 ?
H24C C24B H24D . . 107.5 ?
C26B C25B C27B . . 109.3(12) ?
C26B C25B C24B . . 111.1(13) ?
C27B C25B C24B . . 110.1(12) ?
C26B C25B H25B . . 108.8 ?
C27B C25B H25B . . 108.8 ?
C24B C25B H25B . . 108.8 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C24D C23D H23G . . 110.1 ?
C24D C23D H23H . . 110.1 ?
H23G C23D H23H . . 108.4 ?
C23D C24D C25D . . 112.9(16) ?
C23D C24D H24G . . 109.0 ?
C25D C24D H24G . . 109.0 ?
C23D C24D H24H . . 109.0 ?
C25D C24D H24H . . 109.0 ?
H24G C24D H24H . . 107.8 ?
C26D C25D C27D . . 112.4(14) ?
C26D C25D C24D . . 110.3(16) ?
C27D C25D C24D . . 106.4(18) ?
C26D C25D H25D . . 109.2 ?
C27D C25D H25D . . 109.2 ?
C24D C25D H25D . . 109.2 ?
C25D C26D H26J . . 109.5 ?
C25D C26D H26K . . 109.5 ?
H26J C26D H26K . . 109.5 ?
C25D C26D H26L . . 109.5 ?
H26J C26D H26L . . 109.5 ?
H26K C26D H26L . . 109.5 ?
C25D C27D H27J . . 109.5 ?
C25D C27D H27K . . 109.5 ?
H27J C27D H27K . . 109.5 ?
C25D C27D H27L . . 109.5 ?
H27J C27D H27L . . 109.5 ?
H27K C27D H27L . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C38A N1A N2A C41A_a . . . . 179.4(5) ?
C10A C1A C2A C3A . . . . -58.1(6) ?
C28A O1A C3A C4A . . . . -85.6(5) ?
C28A O1A C3A C2A . . . . 154.8(4) ?
C1A C2A C3A O1A . . . . 175.9(4) ?
C1A C2A C3A C4A . . . . 57.8(6) ?
O1A C3A C4A C5A . . . . -172.1(4) ?
C2A C3A C4A C5A . . . . -55.3(6) ?
C3A C4A C5A C6A . . . . -125.9(6) ?
C3A C4A C5A C10A . . . . 51.6(6) ?
C4A C5A C6A C7A . . . . -178.1(5) ?
C10A C5A C6A C7A . . . . 4.5(8) ?
C5A C6A C7A C8A . . . . 12.0(8) ?
C6A C7A C8A C14A . . . . -163.7(4) ?
C6A C7A C8A C9A . . . . -43.0(6) ?
C14A C8A C9A C11A . . . . -50.1(6) ?
C7A C8A C9A C11A . . . . -171.1(4) ?
C14A C8A C9A C10A . . . . -178.2(4) ?
C7A C8A C9A C10A . . . . 60.8(6) ?
C2A C1A C10A C5A . . . . 51.3(6) ?
C2A C1A C10A C19A . . . . -66.5(6) ?
C2A C1A C10A C9A . . . . 170.1(4) ?
C6A C5A C10A C1A . . . . 129.8(6) ?
C4A C5A C10A C1A . . . . -47.7(6) ?
C6A C5A C10A C19A . . . . -111.0(6) ?
C4A C5A C10A C19A . . . . 71.5(6) ?
C6A C5A C10A C9A . . . . 11.3(7) ?
C4A C5A C10A C9A . . . . -166.3(4) ?
C8A C9A C10A C1A . . . . -161.4(4) ?
C11A C9A C10A C1A . . . . 70.9(6) ?
C8A C9A C10A C5A . . . . -43.9(6) ?
C11A C9A C10A C5A . . . . -171.6(4) ?
C8A C9A C10A C19A . . . . 76.2(6) ?
C11A C9A C10A C19A . . . . -51.5(6) ?
C8A C9A C11A C12A . . . . 51.3(6) ?
C10A C9A C11A C12A . . . . 179.8(5) ?
C9A C11A C12A C13A . . . . -55.5(7) ?
C11A C12A C13A C18A . . . . -66.9(6) ?
C11A C12A C13A C14A . . . . 56.2(6) ?
C11A C12A C13A C17A . . . . 165.9(5) ?
C7A C8A C14A C15A . . . . -57.0(6) ?
C9A C8A C14A C15A . . . . -177.5(5) ?
C7A C8A C14A C13A . . . . 177.6(4) ?
C9A C8A C14A C13A . . . . 57.0(6) ?
C12A C13A C14A C8A . . . . -59.4(6) ?
C18A C13A C14A C8A . . . . 63.5(6) ?
C17A C13A C14A C8A . . . . 179.3(4) ?
C12A C13A C14A C15A . . . . 168.2(5) ?
C18A C13A C14A C15A . . . . -69.0(5) ?
C17A C13A C14A C15A . . . . 46.9(5) ?
C8A C14A C15A C16A . . . . -165.5(5) ?
C13A C14A C15A C16A . . . . -34.7(6) ?
C14A C15A C16A C17A . . . . 8.3(6) ?
C15A C16A C17A C20A . . . . 150.3(5) ?
C15A C16A C17A C13A . . . . 20.5(6) ?
C12A C13A C17A C20A . . . . 80.5(7) ?
C18A C13A C17A C20A . . . . -47.9(6) ?
C14A C13A C17A C20A . . . . -165.8(5) ?
C12A C13A C17A C16A . . . . -154.3(5) ?
C18A C13A C17A C16A . . . . 77.4(5) ?
C14A C13A C17A C16A . . . . -40.5(5) ?
C16A C17A C20A C21A . . . . 178.9(5) ?
C13A C17A C20A C21A . . . . -59.9(7) ?
C16A C17A C20A C22A . . . . 58.1(11) ?
C13A C17A C20A C22A . . . . 179.3(10) ?
C21A C20A C22A C23A . . . . 63.4(17) ?
C17A C20A C22A C23A . . . . -174.4(12) ?
C20A C22A C23A C24A . . . . 159.0(15) ?
C22A C23A C24A C25A . . . . 176.1(16) ?
C23A C24A C25A C26A . . . . 51.(2) ?
C23A C24A C25A C27A . . . . 179.3(15) ?
C22C C23C C24C C25C . . . . -179.(3) ?
C23C C24C C25C C27C . . . . 170.(3) ?
C23C C24C C25C C26C . . . . -67.(4) ?
C3A O1A C28A O2A . . . . -8.0(8) ?
C3A O1A C28A C29A . . . . 169.7(4) ?
O2A C28A C29A C30A . . . . -29.2(8) ?
O1A C28A C29A C30A . . . . 153.1(5) ?
C28A C29A C30A C31A . . . . 173.0(5) ?
C29A C30A C31A C32A . . . . 180.0(5) ?
C30A C31A C32A C33A . . . . 178.1(5) ?
C34A O3A C33A C32A . . . . 169.8(4) ?
C31A C32A C33A O3A . . . . -179.0(4) ?
C33A O3A C34A O4A . . . . 0.2(7) ?
C33A O3A C34A C35A . . . . 179.9(4) ?
O4A C34A C35A C36A . . . . 165.0(6) ?
O3A C34A C35A C36A . . . . -14.7(8) ?
O4A C34A C35A C40A . . . . -14.4(8) ?
O3A C34A C35A C40A . . . . 165.9(5) ?
C40A C35A C36A C37A . . . . 0.1(8) ?
C34A C35A C36A C37A . . . . -179.3(5) ?
C35A C36A C37A C38A . . . . -1.0(9) ?
C36A C37A C38A C39A . . . . 0.1(9) ?
C36A C37A C38A N1A . . . . -177.7(5) ?
N2A N1A C38A C39A . . . . 171.8(5) ?
N2A N1A C38A C37A . . . . -10.3(9) ?
C37A C38A C39A C40A . . . . 1.8(9) ?
N1A C38A C39A C40A . . . . 179.8(6) ?
C38A C39A C40A C35A . . . . -2.7(9) ?
C36A C35A C40A C39A . . . . 1.8(9) ?
C34A C35A C40A C39A . . . . -178.8(5) ?
N1A N2A C41A C42A . . . . 165.1(6) ?
N1A N2A C41A C46A . . . . -16.2(8) ?
N2A C41A C42A C43A . . . . -179.5(5) ?
C46A C41A C42A C43A . . . . 1.8(5) ?
C41A C42A C43A C44A . . . . -0.2(6) ?
C42A C43A C44A C45A . . . . -1.6(11) ?
C42A C43A C44A O5A . . . . 177.4(7) ?
C43A C44A C45A C46A . . . . 1.5(14) ?
O5A C44A C45A C46A . . . . -177.6(8) ?
C44A C45A C46A C41A . . . . 0.2(13) ?
C42A C41A C46A C45A . . . . -1.8(10) ?
N2A C41A C46A C45A . . . . 179.4(7) ?
C43A C44A O5A C47A . . . . -21.7(14) ?
C45A C44A O5A C47A . . . . 157.3(9) ?
C44A O5A C47A C48A . . . . -163.6(8) ?
C42C C43C C44C C45C . . . . 1.5(17) ?
C42C C43C C44C O5C . . . . -178.7(10) ?
C43C C44C C45C C46C . . . . 2.(2) ?
O5C C44C C45C C46C . . . . -178.3(13) ?
C43C C44C O5C C47C . . . . -172.1(14) ?
C45C C44C O5C C47C . . . . 8.(2) ?
C38B N1B N2B C41B . . . . 178.6(4) ?
C10B C1B C2B C3B . . . . -58.3(6) ?
C28B O1B C3B C4B . . . . -84.1(6) ?
C28B O1B C3B C2B . . . . 155.8(5) ?
C1B C2B C3B O1B . . . . 178.2(4) ?
C1B C2B C3B C4B . . . . 58.2(6) ?
O1B C3B C4B C5B . . . . -172.3(4) ?
C2B C3B C4B C5B . . . . -55.3(7) ?
C3B C4B C5B C6B . . . . -128.4(6) ?
C3B C4B C5B C10B . . . . 52.0(6) ?
C4B C5B C6B C7B . . . . -176.3(5) ?
C10B C5B C6B C7B . . . . 3.2(9) ?
C5B C6B C7B C8B . . . . 12.8(8) ?
C6B C7B C8B C14B . . . . -167.3(4) ?
C6B C7B C8B C9B . . . . -43.5(6) ?
C14B C8B C9B C11B . . . . -46.3(6) ?
C7B C8B C9B C11B . . . . -169.8(5) ?
C14B C8B C9B C10B . . . . -175.0(4) ?
C7B C8B C9B C10B . . . . 61.5(6) ?
C6B C5B C10B C19B . . . . -109.5(6) ?
C4B C5B C10B C19B . . . . 70.1(6) ?
C6B C5B C10B C1B . . . . 132.1(6) ?
C4B C5B C10B C1B . . . . -48.3(6) ?
C6B C5B C10B C9B . . . . 12.6(7) ?
C4B C5B C10B C9B . . . . -167.8(4) ?
C2B C1B C10B C5B . . . . 51.9(6) ?
C2B C1B C10B C19B . . . . -65.9(6) ?
C2B C1B C10B C9B . . . . 171.8(4) ?
C8B C9B C10B C5B . . . . -45.1(6) ?
C11B C9B C10B C5B . . . . -173.1(4) ?
C8B C9B C10B C19B . . . . 75.3(5) ?
C11B C9B C10B C19B . . . . -52.8(6) ?
C8B C9B C10B C1B . . . . -163.6(4) ?
C11B C9B C10B C1B . . . . 68.3(6) ?
C8B C9B C11B C12B . . . . 47.3(6) ?
C10B C9B C11B C12B . . . . 175.8(4) ?
C9B C11B C12B C13B . . . . -55.4(6) ?
C11B C12B C13B C18B . . . . -62.2(5) ?
C11B C12B C13B C17B . . . . 169.6(4) ?
C11B C12B C13B C14B . . . . 58.1(6) ?
C9B C8B C14B C15B . . . . -179.8(4) ?
C7B C8B C14B C15B . . . . -57.4(6) ?
C9B C8B C14B C13B . . . . 55.6(6) ?
C7B C8B C14B C13B . . . . 178.0(4) ?
C12B C13B C14B C15B . . . . 168.0(5) ?
C18B C13B C14B C15B . . . . -72.2(6) ?
C17B C13B C14B C15B . . . . 44.9(5) ?
C12B C13B C14B C8B . . . . -59.9(6) ?
C18B C13B C14B C8B . . . . 60.0(6) ?
C17B C13B C14B C8B . . . . 177.1(4) ?
C8B C14B C15B C16B . . . . -163.2(5) ?
C13B C14B C15B C16B . . . . -33.7(6) ?
C14B C15B C16B C17B . . . . 9.5(6) ?
C12B C13B C17B C20B . . . . 82.9(6) ?
C18B C13B C17B C20B . . . . -45.5(6) ?
C14B C13B C17B C20B . . . . -163.3(5) ?
C12B C13B C17B C16B . . . . -151.7(4) ?
C18B C13B C17B C16B . . . . 79.9(5) ?
C14B C13B C17B C16B . . . . -37.9(5) ?
C15B C16B C17B C20B . . . . 148.4(5) ?
C15B C16B C17B C13B . . . . 18.3(6) ?
C13B C17B C20B C21B . . . . -57.2(7) ?
C16B C17B C20B C21B . . . . -178.8(5) ?
C13B C17B C20B C22B . . . . 178.8(5) ?
C16B C17B C20B C22B . . . . 57.1(6) ?
C3B O1B C28B O2B . . . . 3.0(9) ?
C3B O1B C28B C29B . . . . -175.7(6) ?
O2B C28B C29B C30B . . . . -17.5(11) ?
O1B C28B C29B C30B . . . . 161.2(6) ?
C28B C29B C30B C31B . . . . -155.3(8) ?
C29B C30B C31B C32B . . . . -175.4(9) ?
C30B C31B C32B C33B . . . . 82.7(14) ?
C31B C32B C33B O3B . . . . 166.2(9) ?
C32B C33B O3B C34B . . . . -176.6(9) ?
C33B O3B C34B O4B . . . . -7.2(15) ?
C33B O3B C34B C35B . . . . -179.7(9) ?
O4B C34B C35B C36B . . . . 4.9(15) ?
O3B C34B C35B C36B . . . . 176.6(6) ?
O4B C34B C35B C40B . . . . -174.8(13) ?
O3B C34B C35B C40B . . . . -3.2(10) ?
C40B C35B C36B C37B . . . . 0.2(10) ?
C34B C35B C36B C37B . . . . -179.6(6) ?
C35B C36B C37B C38B . . . . -1.4(10) ?
C36B C37B C38B C39B . . . . 2.7(10) ?
C36B C37B C38B N1B . . . . 178.1(5) ?
N2B N1B C38B C37B . . . . 168.3(6) ?
N2B N1B C38B C39B . . . . -16.4(9) ?
C37B C38B C39B C40B . . . . -2.8(11) ?
N1B C38B C39B C40B . . . . -177.9(6) ?
C36B C35B C40B C39B . . . . -0.3(11) ?
C34B C35B C40B C39B . . . . 179.4(7) ?
C38B C39B C40B C35B . . . . 1.6(12) ?
N1B N2B C41B C42B . . . . -1.5(9) ?
N1B N2B C41B C46B . . . . -179.0(6) ?
C46B C41B C42B C43B . . . . -0.4(10) ?
N2B C41B C42B C43B . . . . -177.7(6) ?
C41B C42B C43B C44B . . . . -0.1(9) ?
C47B O5B C44B C45B . . . . 179.4(6) ?
C47B O5B C44B C43B . . . . 1.5(9) ?
C42B C43B C44B O5B . . . . 178.4(5) ?
C42B C43B C44B C45B . . . . 0.5(9) ?
O5B C44B C45B C46B . . . . -178.5(5) ?
C43B C44B C45B C46B . . . . -0.5(10) ?
C44B C45B C46B C41B . . . . 0.0(10) ?
C42B C41B C46B C45B . . . . 0.4(10) ?
N2B C41B C46B C45B . . . . 178.2(5) ?
C44B O5B C47B C48B . . . . -178.5(6) ?
C21B C20B C22B C23B . . . . 78.5(17) ?
C17B C20B C22B C23B . . . . -156.5(16) ?
C20B C22B C23B C24B . . . . -177.7(16) ?
C22B C23B C24B C25B . . . . -177.9(19) ?
C23B C24B C25B C26B . . . . -66.(2) ?
C23B C24B C25B C27B . . . . 172.3(18) ?
C23D C24D C25D C26D . . . . 63.(3) ?
C23D C24D C25D C27D . . . . -174.(2) ?
####################################################################### 
# 
# 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_C7
_database_code_depnum_ccdc_archive 'CCDC 1871487'
loop_
_audit_author_name
_audit_author_address
'Kamila Pruszkowska'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H78 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         823.17
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4123(6)
_cell_length_b                   11.9482(6)
_cell_length_c                   16.9850(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.830(2)
_cell_angle_gamma                90
_cell_volume                     2354.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.7833
_cell_measurement_theta_max      60.1017
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900

_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            27635
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             6953
_reflns_number_gt                6406
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0716
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_number_reflns         6953
_refine_ls_number_parameters     634
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+0.2124P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.129
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_abs_structure_details 
;
Flack x determined using 2779 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)

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'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.26825(13) 0.53028(15) 0.33864(10) 0.0379(4) Uani d . . . 1.0 . .
O O2 -0.14906(15) 0.38197(17) 0.38330(12) 0.0530(5) Uani d . . . 1.0 . .
O O3 0.45917(14) 0.64103(15) 0.50682(11) 0.0413(5) Uani d . . . 1.0 . .
O O4 0.52440(15) 0.81730(17) 0.51422(12) 0.0484(5) Uani d . . . 1.0 . .
C C1 -0.5796(2) 0.4700(2) 0.29604(14) 0.0323(6) Uani d . . . 1.0 . .
H H1A -0.6423 0.5223 0.294 0.039 Uiso calc U . R 1.0 . .
H H1B -0.5711 0.4158 0.3419 0.039 Uiso calc U . R 1.0 . .
C C2 -0.46747(19) 0.5363(2) 0.31728(15) 0.0341(6) Uani d . . . 1.0 . .
H H2A -0.4769 0.5953 0.2744 0.041 Uiso calc U . R 1.0 . .
H H2B -0.4492 0.573 0.3728 0.041 Uiso calc U . R 1.0 . .
C C3 -0.3706(2) 0.4598(2) 0.31945(16) 0.0352(6) Uani d . . . 1.0 . .
H H3 -0.3583 0.4021 0.3644 0.042 Uiso calc U . R 1.0 . .
C C4 -0.3969(2) 0.4034(2) 0.23456(15) 0.0382(6) Uani d . . . 1.0 . .
H H4A -0.399 0.4606 0.1918 0.046 Uiso calc U . R 1.0 . .
H H4B -0.3346 0.3498 0.2381 0.046 Uiso calc U . R 1.0 . .
C C5 -0.5112(2) 0.3420(2) 0.20710(15) 0.0350(6) Uani d . . . 1.0 . .
C C6 -0.5198(2) 0.2384(2) 0.17738(18) 0.0447(7) Uani d . . . 1.0 . .
H H6 -0.4512 0.2041 0.1766 0.054 Uiso calc U . R 1.0 . .
C C7 -0.6286(2) 0.1709(2) 0.14491(18) 0.0454(7) Uani d . . . 1.0 . .
H H7A -0.6228 0.1076 0.1838 0.054 Uiso calc U . R 1.0 . .
H H7B -0.6361 0.1392 0.0893 0.054 Uiso calc U . R 1.0 . .
C C8 -0.73699(19) 0.2381(2) 0.13577(15) 0.0320(5) Uani d . . . 1.0 . .
H H8 -0.7612 0.2802 0.0813 0.038 Uiso calc U . R 1.0 . .
C C9 -0.71236(19) 0.3222(2) 0.20852(14) 0.0288(5) Uani d . . . 1.0 . .
H H9 -0.6826 0.2774 0.2616 0.035 Uiso calc U . R 1.0 . .
C C10 -0.61485(19) 0.4059(2) 0.21182(13) 0.0294(5) Uani d . . . 1.0 . .
C C11 -0.8227(2) 0.3793(2) 0.20894(16) 0.0336(6) Uani d . . . 1.0 . .
H H11A -0.8508 0.4307 0.1601 0.04 Uiso calc U . R 1.0 . .
H H11B -0.8039 0.4251 0.2607 0.04 Uiso calc U . R 1.0 . .
C C12 -0.9195(2) 0.2976(2) 0.20518(15) 0.0332(6) Uani d . . . 1.0 . .
H H12A -0.8957 0.2525 0.2575 0.04 Uiso calc U . R 1.0 . .
H H12B -0.9893 0.3404 0.2019 0.04 Uiso calc U . R 1.0 . .
C C13 -0.94842(19) 0.21939(19) 0.12937(13) 0.0274(5) Uani d . . . 1.0 . .
C C14 -0.83467(19) 0.16109(19) 0.13545(14) 0.0307(5) Uani d . . . 1.0 . .
H H14 -0.8069 0.1223 0.1913 0.037 Uiso calc U . R 1.0 . .
C C15 -0.8725(2) 0.0681(2) 0.06935(17) 0.0411(6) Uani d . . . 1.0 . .
H H15A -0.8173 0.0049 0.0845 0.049 Uiso calc U . R 1.0 . .
H H15B -0.8795 0.0964 0.013 0.049 Uiso calc U . R 1.0 . .
C C16 -0.9913(2) 0.0321(2) 0.07118(16) 0.0364(6) Uani d . . . 1.0 . .
H H16A -0.9874 -0.0453 0.093 0.044 Uiso calc U . R 1.0 . .
H H16B -1.0502 0.0346 0.0138 0.044 Uiso calc U . R 1.0 . .
C C17 -1.02253(19) 0.11533(19) 0.12999(14) 0.0283(5) Uani d . . . 1.0 . .
H H17 -0.9913 0.0833 0.1881 0.034 Uiso calc U . R 1.0 . .
C C18 -1.0020(2) 0.2840(2) 0.04664(15) 0.0390(6) Uani d . . . 1.0 . .
H H18A -1.0697 0.3253 0.0476 0.058 Uiso calc U . R 1.0 . .
H H18B -1.0253 0.2312 -0.0006 0.058 Uiso calc U . R 1.0 . .
H H18C -0.9453 0.3366 0.04 0.058 Uiso calc U . R 1.0 . .
C C19 -0.6541(2) 0.4888(2) 0.13798(14) 0.0358(6) Uani d . . . 1.0 . .
H H19A -0.5887 0.5354 0.1389 0.054 Uiso calc U . R 1.0 . .
H H19B -0.7154 0.5366 0.1432 0.054 Uiso calc U . R 1.0 . .
H H19C -0.6832 0.4474 0.0848 0.054 Uiso calc U . R 1.0 . .
C C20 -1.15374(19) 0.1265(2) 0.10649(14) 0.0301(5) Uani d . . . 1.0 . .
H H20 -1.1874 0.149 0.0459 0.036 Uiso calc U . R 1.0 . .
C C21 -1.1874(2) 0.2151(2) 0.15826(16) 0.0365(6) Uani d . . . 1.0 . .
H H21A -1.2712 0.2141 0.1441 0.055 Uiso calc U . R 1.0 . .
H H21B -1.1637 0.2891 0.1455 0.055 Uiso calc U . R 1.0 . .
H H21C -1.1491 0.1991 0.2184 0.055 Uiso calc U . R 1.0 . .
C C22 -1.20403(19) 0.0115(2) 0.11547(15) 0.0316(5) Uani d . . . 1.0 . .
H H22A -1.1826 -0.0427 0.0794 0.038 Uiso calc U . R 1.0 . .
H H22B -1.1672 -0.0137 0.1745 0.038 Uiso calc U . R 1.0 . .
C C23 -1.33376(19) 0.0072(2) 0.09265(15) 0.0318(6) Uani d . . . 1.0 . .
H H23A -1.3715 0.042 0.0366 0.038 Uiso calc U . R 1.0 . .
H H23B -1.355 0.0514 0.1342 0.038 Uiso calc U . R 1.0 . .
C C24 -1.3782(2) -0.1122(2) 0.09071(15) 0.0340(6) Uani d . . . 1.0 . .
H H24A -1.3645 -0.1531 0.0444 0.041 Uiso calc U . R 1.0 . .
H H24B -1.3321 -0.1496 0.1441 0.041 Uiso calc U . R 1.0 . .
C C25 -1.5048(2) -0.1230(2) 0.07899(15) 0.0358(6) Uani d . . . 1.0 . .
H H25 -1.5181 -0.0801 0.1253 0.043 Uiso calc U . R 1.0 . .
C C26 -1.5840(2) -0.0750(2) -0.00430(16) 0.0459(7) Uani d . . . 1.0 . .
H H26A -1.5669 0.0047 -0.0071 0.069 Uiso calc U . R 1.0 . .
H H26B -1.6644 -0.0839 -0.0086 0.069 Uiso calc U . R 1.0 . .
H H26C -1.5717 -0.1148 -0.0508 0.069 Uiso calc U . R 1.0 . .
C C27 -1.5349(2) -0.2450(2) 0.08709(18) 0.0485(7) Uani d . . . 1.0 . .
H H27A -1.5195 -0.2896 0.0439 0.073 Uiso calc U . R 1.0 . .
H H27B -1.6168 -0.2508 0.0796 0.073 Uiso calc U . R 1.0 . .
H H27C -1.488 -0.2729 0.143 0.073 Uiso calc U . R 1.0 . .
C C28 -0.1639(2) 0.4810(3) 0.37094(15) 0.0401(6) Uani d . . . 1.0 . .
C C29 -0.0716(2) 0.5695(2) 0.39104(16) 0.0384(6) Uani d . . . 1.0 . .
H H29A -0.0761 0.6155 0.4383 0.046 Uiso calc U . R 1.0 . .
H H29B -0.0884 0.6193 0.3415 0.046 Uiso calc U . R 1.0 . .
C C30 0.0510(2) 0.5264(2) 0.41451(15) 0.0406(6) Uani d . . . 1.0 . .
H H30A 0.0589 0.4865 0.3658 0.049 Uiso calc U . R 1.0 . .
H H30B 0.0674 0.4725 0.4616 0.049 Uiso calc U . R 1.0 . .
C C31 0.1376(2) 0.6217(2) 0.44038(15) 0.0409(6) Uani d . . . 1.0 . .
H H31A 0.1168 0.678 0.3946 0.049 Uiso calc U . R 1.0 . .
H H31B 0.132 0.6584 0.4911 0.049 Uiso calc U . R 1.0 . .
C C32 0.2614(2) 0.5855(2) 0.45926(16) 0.0415(7) Uani d . . . 1.0 . .
H H32A 0.2822 0.5272 0.5035 0.05 Uiso calc U . R 1.0 . .
H H32B 0.2688 0.5526 0.4079 0.05 Uiso calc U . R 1.0 . .
C C33 0.3433(2) 0.6825(2) 0.48820(17) 0.0428(7) Uani d . . . 1.0 . .
H H33A 0.3252 0.7402 0.4435 0.051 Uiso calc U . R 1.0 . .
H H33B 0.336 0.7167 0.5392 0.051 Uiso calc U . R 1.0 . .
C C34 0.5425(2) 0.7182(2) 0.51987(15) 0.0352(6) Uani d . . . 1.0 . .
C C35 0.6558(5) 0.6618(6) 0.5430(5) 0.0343(16) Uani d . P D 0.834(3) A 1
C C36 0.6675(5) 0.5466(5) 0.5450(4) 0.0369(12) Uani d . P D 0.834(3) A 1
H H36 0.6009 0.5007 0.5316 0.044 Uiso calc U P R 0.834(3) A 1
C C37 0.7748(3) 0.4977(3) 0.5661(2) 0.0380(9) Uani d . P D 0.834(3) A 1
H H37 0.7815 0.4185 0.5672 0.046 Uiso calc U P R 0.834(3) A 1
C C38 0.8731(4) 0.5639(4) 0.58585(19) 0.0327(8) Uani d . P D 0.834(3) A 1
C C39 0.8643(3) 0.6797(5) 0.5823(2) 0.0344(8) Uani d . P D 0.834(3) A 1
H H39 0.9311 0.7253 0.595 0.041 Uiso calc U P R 0.834(3) A 1
C C40 0.7552(4) 0.7274(5) 0.5597(3) 0.0369(12) Uani d . P D 0.834(3) A 1
H H40 0.7478 0.8065 0.5554 0.044 Uiso calc U P R 0.834(3) A 1
N N1 0.9781(3) 0.5017(2) 0.60727(15) 0.0358(7) Uani d . P . 0.834(3) A 1
N N2 1.0679(3) 0.5611(4) 0.62698(17) 0.0337(7) Uani d . P . 0.834(3) A 1
C C41 1.1690(8) 0.4967(7) 0.6440(14) 0.036(4) Uani d . P D 0.834(3) A 1
C C42 1.1727(5) 0.3799(4) 0.6391(3) 0.0383(10) Uani d . P D 0.834(3) A 1
H H42 1.1033 0.3379 0.6247 0.046 Uiso calc U P R 0.834(3) A 1
C C43 1.2748(3) 0.3257(3) 0.65486(19) 0.0399(8) Uani d . P D 0.834(3) A 1
H H43 1.276 0.2465 0.6505 0.048 Uiso calc U P R 0.834(3) A 1
C C44 1.3772(4) 0.3856(3) 0.6772(2) 0.0333(10) Uani d . P D 0.834(3) A 1
C C45 1.3779(4) 0.5007(4) 0.6840(2) 0.0348(10) Uani d . P D 0.834(3) A 1
H H45 1.4479 0.5417 0.6992 0.042 Uiso calc U P R 0.834(3) A 1
C C46 1.2726(3) 0.5552(4) 0.6678(2) 0.0354(10) Uani d . P D 0.834(3) A 1
H H46 1.2718 0.6343 0.6733 0.042 Uiso calc U P R 0.834(3) A 1
O O5 1.47312(16) 0.32108(18) 0.69181(12) 0.0408(6) Uani d . P . 0.834(3) A 1
C C47 1.5841(2) 0.3685(2) 0.71472(16) 0.0391(6) Uani d . P . 0.834(3) A 1
H H47A 1.5994 0.4175 0.7645 0.047 Uiso calc U P R 0.834(3) A 1
H H47B 1.5901 0.414 0.6678 0.047 Uiso calc U P R 0.834(3) A 1
C C48 1.6686(2) 0.2753(3) 0.73453(19) 0.0361(8) Uani d . P . 0.834(3) A 1
H H48A 1.649 0.2265 0.6843 0.043 Uiso calc U P R 0.834(3) A 1
H H48B 1.6585 0.2303 0.7803 0.043 Uiso calc U P R 0.834(3) A 1
C C49 1.7955(3) 0.3065(4) 0.7609(2) 0.0379(9) Uani d . P . 0.834(3) A 1
H H49A 1.8164 0.3582 0.8095 0.046 Uiso calc U P R 0.834(3) A 1
H H49B 1.8092 0.3455 0.7139 0.046 Uiso calc U P R 0.834(3) A 1
C C50 1.8710(2) 0.2023(3) 0.78477(19) 0.0346(8) Uani d . P . 0.834(3) A 1
H H50A 1.8587 0.1666 0.8335 0.041 Uiso calc U P R 0.834(3) A 1
H H50B 1.8442 0.149 0.7371 0.041 Uiso calc U P R 0.834(3) A 1
C C51 1.9996(3) 0.2199(3) 0.8071(2) 0.0346(8) Uani d . P . 0.834(3) A 1
H H51A 2.0289 0.2689 0.8572 0.041 Uiso calc U P R 0.834(3) A 1
H H51B 2.0132 0.2583 0.7598 0.041 Uiso calc U P R 0.834(3) A 1
C C52 2.0659(3) 0.1103(3) 0.82525(18) 0.0356(8) Uani d . P . 0.834(3) A 1
H H52A 2.049 0.0707 0.8707 0.043 Uiso calc U P R 0.834(3) A 1
H H52B 2.0379 0.0627 0.7742 0.043 Uiso calc U P R 0.834(3) A 1
C C53 2.1953(3) 0.1235(4) 0.8511(2) 0.0447(9) Uani d . P . 0.834(3) A 1
H H53A 2.2131 0.1643 0.8072 0.067 Uiso calc U P R 0.834(3) A 1
H H53B 2.2316 0.0495 0.8588 0.067 Uiso calc U P R 0.834(3) A 1
H H53C 2.225 0.1654 0.9041 0.067 Uiso calc U P R 0.834(3) A 1
C C35B 0.668(2) 0.681(2) 0.538(3) 0.018(8) Uiso d . P D 0.166(3) A 2
C C36B 0.7480(17) 0.7641(17) 0.5560(16) 0.023(6) Uiso d . P D 0.166(3) A 2
H H36B 0.727 0.8406 0.5553 0.028 Uiso calc U P R 0.166(3) A 2
C C37B 0.8623(15) 0.7318(17) 0.5758(12) 0.032(6) Uiso d . P D 0.166(3) A 2
H H37B 0.9202 0.7863 0.5811 0.039 Uiso calc U P R 0.166(3) A 2
C C38B 0.8909(17) 0.620(2) 0.5877(12) 0.029(6) Uiso d . P D 0.166(3) A 2
C C39B 0.8123(19) 0.5381(17) 0.5766(12) 0.022(5) Uiso d . P D 0.166(3) A 2
H H39B 0.8355 0.4618 0.5832 0.026 Uiso calc U P R 0.166(3) A 2
C C40B 0.693(2) 0.567(2) 0.555(2) 0.046(12) Uiso d . P D 0.166(3) A 2
H H40B 0.636 0.5132 0.5524 0.056 Uiso calc U P R 0.166(3) A 2
N N1B 1.0155(15) 0.6075(15) 0.6114(9) 0.045(4) Uiso d . P . 0.166(3) A 2
N N2B 1.0467(19) 0.5094(17) 0.6214(11) 0.033(5) Uiso d . P . 0.166(3) A 2
C C41B 1.2492(17) 0.5925(16) 0.6611(13) 0.029(6) Uiso d . P D 0.166(3) A 2
H H41B 1.2193 0.6665 0.654 0.035 Uiso calc U P R 0.166(3) A 2
C C42B 1.3674(15) 0.5718(19) 0.6831(11) 0.042(5) Uiso d . P D 0.166(3) A 2
H H42B 1.4205 0.6324 0.6968 0.05 Uiso calc U P R 0.166(3) A 2
C C43B 1.407(2) 0.464(3) 0.6847(17) 0.046(8) Uiso d . P D 0.166(3) A 2
C C44B 1.333(2) 0.373(3) 0.666(2) 0.051(11) Uiso d . P D 0.166(3) A 2
H H44B 1.3628 0.2998 0.6674 0.061 Uiso calc U P R 0.166(3) A 2
C C45B 1.215(2) 0.391(2) 0.6460(19) 0.051(10) Uiso d . P D 0.166(3) A 2
H H45B 1.1619 0.3304 0.6299 0.061 Uiso calc U P R 0.166(3) A 2
C C46B 1.178(4) 0.500(3) 0.650(7) 0.022(15) Uiso d . P D 0.166(3) A 2
O O5B 1.5250(9) 0.4626(8) 0.7061(6) 0.037(3) Uiso d . P . 0.166(3) A 2
C C47B 1.5841(2) 0.3685(2) 0.71472(16) 0.0391(6) Uani d . P . 0.166(3) A 2
H H47C 1.5612 0.3332 0.6584 0.047 Uiso calc U P R 0.166(3) A 2
H H47D 1.5581 0.3179 0.7506 0.047 Uiso calc U P R 0.166(3) A 2
C C48B 1.7081(12) 0.3708(13) 0.7490(9) 0.035(4) Uiso d . P . 0.166(3) A 2
H H48C 1.7314 0.4094 0.8041 0.042 Uiso calc U P R 0.166(3) A 2
H H48D 1.7346 0.4177 0.7114 0.042 Uiso calc U P R 0.166(3) A 2
C C49B 1.774(2) 0.2611(18) 0.7623(15) 0.044(7) Uiso d . P . 0.166(3) A 2
H H49C 1.7448 0.2169 0.7096 0.052 Uiso calc U P R 0.166(3) A 2
H H49D 1.758 0.2179 0.8068 0.052 Uiso calc U P R 0.166(3) A 2
C C50B 1.9031(12) 0.2764(14) 0.7873(9) 0.029(4) Uiso d . P . 0.166(3) A 2
H H50C 1.9306 0.3245 0.8381 0.035 Uiso calc U P R 0.166(3) A 2
H H50D 1.9183 0.3168 0.7414 0.035 Uiso calc U P R 0.166(3) A 2
C C51B 1.9739(16) 0.1686(17) 0.8057(11) 0.033(5) Uiso d . P . 0.166(3) A 2
H H51C 1.9481 0.1208 0.7548 0.039 Uiso calc U P R 0.166(3) A 2
H H51D 1.9587 0.1274 0.8513 0.039 Uiso calc U P R 0.166(3) A 2
C C52B 2.1049(13) 0.1887(13) 0.8322(9) 0.031(4) Uiso d . P . 0.166(3) A 2
H H52C 2.1207 0.2311 0.7874 0.037 Uiso calc U P R 0.166(3) A 2
H H52D 2.1319 0.2342 0.8843 0.037 Uiso calc U P R 0.166(3) A 2
C C53B 2.171(2) 0.0776(19) 0.8475(16) 0.051(7) Uiso d . P . 0.166(3) A 2
H H53D 2.1558 0.0359 0.8921 0.076 Uiso calc U P R 0.166(3) A 2
H H53E 2.2538 0.0926 0.8646 0.076 Uiso calc U P R 0.166(3) A 2
H H53F 2.1456 0.0333 0.7955 0.076 Uiso calc U P R 0.166(3) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C28 . 1.349(3) ?
O1 C3 . 1.461(3) ?
O2 C28 . 1.204(3) ?
O3 C34 . 1.344(3) ?
O3 C33 . 1.446(3) ?
O4 C34 . 1.203(3) ?
C1 C2 . 1.528(3) ?
C1 C10 . 1.543(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.500(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.518(3) ?
C3 H3 . 1.0 ?
C4 C5 . 1.516(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.326(4) ?
C5 C10 . 1.523(3) ?
C6 C7 . 1.500(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.526(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C14 . 1.521(3) ?
C8 C9 . 1.537(3) ?
C8 H8 . 1.0 ?
C9 C11 . 1.532(3) ?
C9 C10 . 1.555(3) ?
C9 H9 . 1.0 ?
C10 C19 . 1.535(3) ?
C11 C12 . 1.533(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.527(3) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.532(3) ?
C13 C14 . 1.545(3) ?
C13 C17 . 1.549(3) ?
C14 C15 . 1.530(3) ?
C14 H14 . 1.0 ?
C15 C16 . 1.546(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.554(3) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C20 . 1.539(3) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.527(3) ?
C20 C22 . 1.539(3) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.517(3) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.526(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.518(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.519(3) ?
C25 C27 . 1.523(3) ?
C25 H25 . 1.0 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.507(4) ?
C29 C30 . 1.519(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.520(4) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.517(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.504(4) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.481(6) ?
C34 C35B . 1.54(3) ?
C35 C36 . 1.383(8) ?
C35 C40 . 1.402(8) ?
C36 C37 . 1.379(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.392(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.388(6) ?
C38 N1 . 1.430(4) ?
C39 C40 . 1.392(6) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
N1 N2 . 1.261(5) ?
N2 C41 . 1.411(10) ?
C41 C46 . 1.392(7) ?
C41 C42 . 1.400(7) ?
C42 C43 . 1.363(6) ?
C42 H42 . 0.95 ?
C43 C44 . 1.388(7) ?
C43 H43 . 0.95 ?
C44 O5 . 1.365(4) ?
C44 C45 . 1.380(6) ?
C45 C46 . 1.396(7) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
O5 C47 . 1.410(3) ?
C47 C48 . 1.484(4) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.523(5) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.524(5) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.518(4) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.519(5) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.515(5) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C35B C36B . 1.36(3) ?
C35B C40B . 1.41(3) ?
C36B C37B . 1.39(2) ?
C36B H36B . 0.95 ?
C37B C38B . 1.38(2) ?
C37B H37B . 0.95 ?
C38B C39B . 1.34(2) ?
C38B N1B . 1.46(3) ?
C39B C40B . 1.43(2) ?
C39B H39B . 0.95 ?
C40B H40B . 0.95 ?
N1B N2B . 1.23(3) ?
N2B C46B . 1.53(5) ?
C41B C46B . 1.39(2) ?
C41B C42B . 1.40(2) ?
C41B H41B . 0.95 ?
C42B C43B . 1.38(2) ?
C42B H42B . 0.95 ?
C43B C44B . 1.37(3) ?
C43B O5B . 1.38(2) ?
C44B C45B . 1.40(2) ?
C44B H44B . 0.95 ?
C45B C46B . 1.39(3) ?
C45B H45B . 0.95 ?
C48B C49B . 1.52(3) ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?
C49B C50B . 1.52(3) ?
C49B H49C . 0.99 ?
C49B H49D . 0.99 ?
C50B C51B . 1.53(2) ?
C50B H50C . 0.99 ?
C50B H50D . 0.99 ?
C51B C52B . 1.54(2) ?
C51B H51C . 0.99 ?
C51B H51D . 0.99 ?
C52B C53B . 1.53(3) ?
C52B H52C . 0.99 ?
C52B H52D . 0.99 ?
C53B H53D . 0.98 ?
C53B H53E . 0.98 ?
C53B H53F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28 O1 C3 . . 118.1(2) ?
C34 O3 C33 . . 116.6(2) ?
C2 C1 C10 . . 114.24(19) ?
C2 C1 H1A . . 108.7 ?
C10 C1 H1A . . 108.7 ?
C2 C1 H1B . . 108.7 ?
C10 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
C3 C2 C1 . . 110.2(2) ?
C3 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
C3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
O1 C3 C2 . . 106.29(19) ?
O1 C3 C4 . . 110.12(19) ?
C2 C3 C4 . . 110.3(2) ?
O1 C3 H3 . . 110.0 ?
C2 C3 H3 . . 110.0 ?
C4 C3 H3 . . 110.0 ?
C5 C4 C3 . . 111.65(19) ?
C5 C4 H4A . . 109.3 ?
C3 C4 H4A . . 109.3 ?
C5 C4 H4B . . 109.3 ?
C3 C4 H4B . . 109.3 ?
H4A C4 H4B . . 108.0 ?
C6 C5 C4 . . 120.6(2) ?
C6 C5 C10 . . 122.2(2) ?
C4 C5 C10 . . 117.1(2) ?
C5 C6 C7 . . 125.6(2) ?
C5 C6 H6 . . 117.2 ?
C7 C6 H6 . . 117.2 ?
C6 C7 C8 . . 113.6(2) ?
C6 C7 H7A . . 108.9 ?
C8 C7 H7A . . 108.9 ?
C6 C7 H7B . . 108.9 ?
C8 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.7 ?
C14 C8 C7 . . 110.8(2) ?
C14 C8 C9 . . 109.21(18) ?
C7 C8 C9 . . 110.26(19) ?
C14 C8 H8 . . 108.9 ?
C7 C8 H8 . . 108.9 ?
C9 C8 H8 . . 108.9 ?
C11 C9 C8 . . 111.86(18) ?
C11 C9 C10 . . 113.52(19) ?
C8 C9 C10 . . 112.28(17) ?
C11 C9 H9 . . 106.2 ?
C8 C9 H9 . . 106.2 ?
C10 C9 H9 . . 106.2 ?
C5 C10 C19 . . 108.03(18) ?
C5 C10 C1 . . 109.35(18) ?
C19 C10 C1 . . 109.89(19) ?
C5 C10 C9 . . 109.68(19) ?
C19 C10 C9 . . 111.61(18) ?
C1 C10 C9 . . 108.26(17) ?
C9 C11 C12 . . 113.9(2) ?
C9 C11 H11A . . 108.8 ?
C12 C11 H11A . . 108.8 ?
C9 C11 H11B . . 108.8 ?
C12 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C13 C12 C11 . . 111.76(18) ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12B . . 109.3 ?
C11 C12 H12B . . 109.3 ?
H12A C12 H12B . . 107.9 ?
C12 C13 C18 . . 111.14(19) ?
C12 C13 C14 . . 106.53(18) ?
C18 C13 C14 . . 112.13(19) ?
C12 C13 C17 . . 116.58(18) ?
C18 C13 C17 . . 110.20(18) ?
C14 C13 C17 . . 99.70(17) ?
C8 C14 C15 . . 118.60(19) ?
C8 C14 C13 . . 115.85(19) ?
C15 C14 C13 . . 104.09(18) ?
C8 C14 H14 . . 105.7 ?
C15 C14 H14 . . 105.7 ?
C13 C14 H14 . . 105.7 ?
C14 C15 C16 . . 103.52(19) ?
C14 C15 H15A . . 111.1 ?
C16 C15 H15A . . 111.1 ?
C14 C15 H15B . . 111.1 ?
C16 C15 H15B . . 111.1 ?
H15A C15 H15B . . 109.0 ?
C15 C16 C17 . . 106.99(18) ?
C15 C16 H16A . . 110.3 ?
C17 C16 H16A . . 110.3 ?
C15 C16 H16B . . 110.3 ?
C17 C16 H16B . . 110.3 ?
H16A C16 H16B . . 108.6 ?
C20 C17 C13 . . 120.35(19) ?
C20 C17 C16 . . 111.83(18) ?
C13 C17 C16 . . 103.01(17) ?
C20 C17 H17 . . 107.0 ?
C13 C17 H17 . . 107.0 ?
C16 C17 H17 . . 107.0 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C17 . . 113.08(18) ?
C21 C20 C22 . . 111.01(19) ?
C17 C20 C22 . . 109.05(18) ?
C21 C20 H20 . . 107.8 ?
C17 C20 H20 . . 107.8 ?
C22 C20 H20 . . 107.8 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C20 . . 115.82(19) ?
C23 C22 H22A . . 108.3 ?
C20 C22 H22A . . 108.3 ?
C23 C22 H22B . . 108.3 ?
C20 C22 H22B . . 108.3 ?
H22A C22 H22B . . 107.4 ?
C22 C23 C24 . . 112.3(2) ?
C22 C23 H23A . . 109.1 ?
C24 C23 H23A . . 109.1 ?
C22 C23 H23B . . 109.1 ?
C24 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.9 ?
C25 C24 C23 . . 115.5(2) ?
C25 C24 H24A . . 108.4 ?
C23 C24 H24A . . 108.4 ?
C25 C24 H24B . . 108.4 ?
C23 C24 H24B . . 108.4 ?
H24A C24 H24B . . 107.5 ?
C24 C25 C26 . . 112.8(2) ?
C24 C25 C27 . . 110.2(2) ?
C26 C25 C27 . . 110.3(2) ?
C24 C25 H25 . . 107.8 ?
C26 C25 H25 . . 107.8 ?
C27 C25 H25 . . 107.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O2 C28 O1 . . 124.4(3) ?
O2 C28 C29 . . 126.4(2) ?
O1 C28 C29 . . 109.1(2) ?
C28 C29 C30 . . 115.5(2) ?
C28 C29 H29A . . 108.4 ?
C30 C29 H29A . . 108.4 ?
C28 C29 H29B . . 108.4 ?
C30 C29 H29B . . 108.4 ?
H29A C29 H29B . . 107.5 ?
C29 C30 C31 . . 111.2(2) ?
C29 C30 H30A . . 109.4 ?
C31 C30 H30A . . 109.4 ?
C29 C30 H30B . . 109.4 ?
C31 C30 H30B . . 109.4 ?
H30A C30 H30B . . 108.0 ?
C32 C31 C30 . . 114.0(2) ?
C32 C31 H31A . . 108.7 ?
C30 C31 H31A . . 108.7 ?
C32 C31 H31B . . 108.7 ?
C30 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
C33 C32 C31 . . 111.4(2) ?
C33 C32 H32A . . 109.3 ?
C31 C32 H32A . . 109.3 ?
C33 C32 H32B . . 109.3 ?
C31 C32 H32B . . 109.3 ?
H32A C32 H32B . . 108.0 ?
O3 C33 C32 . . 108.1(2) ?
O3 C33 H33A . . 110.1 ?
C32 C33 H33A . . 110.1 ?
O3 C33 H33B . . 110.1 ?
C32 C33 H33B . . 110.1 ?
H33A C33 H33B . . 108.4 ?
O4 C34 O3 . . 123.5(2) ?
O4 C34 C35 . . 127.0(4) ?
O3 C34 C35 . . 109.5(4) ?
O4 C34 C35B . . 116.5(10) ?
O3 C34 C35B . . 119.9(10) ?
C36 C35 C40 . . 118.3(5) ?
C36 C35 C34 . . 122.7(5) ?
C40 C35 C34 . . 118.9(5) ?
C37 C36 C35 . . 120.7(6) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C38 . . 120.3(4) ?
C36 C37 H37 . . 119.8 ?
C38 C37 H37 . . 119.8 ?
C39 C38 C37 . . 120.5(3) ?
C39 C38 N1 . . 125.4(4) ?
C37 C38 N1 . . 114.1(3) ?
C38 C39 C40 . . 118.3(4) ?
C38 C39 H39 . . 120.9 ?
C40 C39 H39 . . 120.9 ?
C39 C40 C35 . . 121.8(5) ?
C39 C40 H40 . . 119.1 ?
C35 C40 H40 . . 119.1 ?
N2 N1 C38 . . 114.5(4) ?
N1 N2 C41 . . 112.6(5) ?
C46 C41 C42 . . 118.1(8) ?
C46 C41 N2 . . 116.7(6) ?
C42 C41 N2 . . 125.2(7) ?
C43 C42 C41 . . 120.6(6) ?
C43 C42 H42 . . 119.7 ?
C41 C42 H42 . . 119.7 ?
C42 C43 C44 . . 120.4(4) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
O5 C44 C45 . . 124.7(5) ?
O5 C44 C43 . . 114.4(3) ?
C45 C44 C43 . . 121.0(4) ?
C44 C45 C46 . . 118.1(4) ?
C44 C45 H45 . . 121.0 ?
C46 C45 H45 . . 121.0 ?
C41 C46 C45 . . 121.8(5) ?
C41 C46 H46 . . 119.1 ?
C45 C46 H46 . . 119.1 ?
C44 O5 C47 . . 121.8(3) ?
O5 C47 C48 . . 107.7(2) ?
O5 C47 H47A . . 110.2 ?
C48 C47 H47A . . 110.2 ?
O5 C47 H47B . . 110.2 ?
C48 C47 H47B . . 110.2 ?
H47A C47 H47B . . 108.5 ?
C47 C48 C49 . . 117.2(3) ?
C47 C48 H48A . . 108.0 ?
C49 C48 H48A . . 108.0 ?
C47 C48 H48B . . 108.0 ?
C49 C48 H48B . . 108.0 ?
H48A C48 H48B . . 107.2 ?
C48 C49 C50 . . 110.7(4) ?
C48 C49 H49A . . 109.5 ?
C50 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
C50 C49 H49B . . 109.5 ?
H49A C49 H49B . . 108.1 ?
C51 C50 C49 . . 116.5(3) ?
C51 C50 H50A . . 108.2 ?
C49 C50 H50A . . 108.2 ?
C51 C50 H50B . . 108.2 ?
C49 C50 H50B . . 108.2 ?
H50A C50 H50B . . 107.3 ?
C50 C51 C52 . . 112.1(3) ?
C50 C51 H51A . . 109.2 ?
C52 C51 H51A . . 109.2 ?
C50 C51 H51B . . 109.2 ?
C52 C51 H51B . . 109.2 ?
H51A C51 H51B . . 107.9 ?
C53 C52 C51 . . 114.3(3) ?
C53 C52 H52A . . 108.7 ?
C51 C52 H52A . . 108.7 ?
C53 C52 H52B . . 108.7 ?
C51 C52 H52B . . 108.7 ?
H52A C52 H52B . . 107.6 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C36B C35B C40B . . 124.(2) ?
C36B C35B C34 . . 116.(2) ?
C40B C35B C34 . . 117.(2) ?
C35B C36B C37B . . 117.0(19) ?
C35B C36B H36B . . 121.5 ?
C37B C36B H36B . . 121.5 ?
C38B C37B C36B . . 119.4(17) ?
C38B C37B H37B . . 120.3 ?
C36B C37B H37B . . 120.3 ?
C39B C38B C37B . . 123.1(17) ?
C39B C38B N1B . . 128.(2) ?
C37B C38B N1B . . 109.2(18) ?
C38B C39B C40B . . 119.5(18) ?
C38B C39B H39B . . 120.3 ?
C40B C39B H39B . . 120.3 ?
C35B C40B C39B . . 115.(2) ?
C35B C40B H40B . . 122.5 ?
C39B C40B H40B . . 122.5 ?
N2B N1B C38B . . 112.7(18) ?
N1B N2B C46B . . 111.(2) ?
C46B C41B C42B . . 117.(2) ?
C46B C41B H41B . . 121.5 ?
C42B C41B H41B . . 121.5 ?
C43B C42B C41B . . 120.1(18) ?
C43B C42B H42B . . 120.0 ?
C41B C42B H42B . . 120.0 ?
C44B C43B C42B . . 122.(2) ?
C44B C43B O5B . . 128.(2) ?
C42B C43B O5B . . 111.(2) ?
C43B C44B C45B . . 120.(2) ?
C43B C44B H44B . . 120.2 ?
C45B C44B H44B . . 120.2 ?
C46B C45B C44B . . 118.(2) ?
C46B C45B H45B . . 121.1 ?
C44B C45B H45B . . 121.1 ?
C41B C46B C45B . . 123.(3) ?
C41B C46B N2B . . 123.(3) ?
C45B C46B N2B . . 113.(2) ?
C49B C48B H48C . . 107.6 ?
C49B C48B H48D . . 107.6 ?
H48C C48B H48D . . 107.0 ?
C48B C49B C50B . . 113.3(17) ?
C48B C49B H49C . . 108.9 ?
C50B C49B H49C . . 108.9 ?
C48B C49B H49D . . 108.9 ?
C50B C49B H49D . . 108.9 ?
H49C C49B H49D . . 107.7 ?
C49B C50B C51B . . 115.4(16) ?
C49B C50B H50C . . 108.4 ?
C51B C50B H50C . . 108.4 ?
C49B C50B H50D . . 108.4 ?
C51B C50B H50D . . 108.4 ?
H50C C50B H50D . . 107.5 ?
C50B C51B C52B . . 113.4(16) ?
C50B C51B H51C . . 108.9 ?
C52B C51B H51C . . 108.9 ?
C50B C51B H51D . . 108.9 ?
C52B C51B H51D . . 108.9 ?
H51C C51B H51D . . 107.7 ?
C53B C52B C51B . . 111.0(16) ?
C53B C52B H52C . . 109.4 ?
C51B C52B H52C . . 109.4 ?
C53B C52B H52D . . 109.4 ?
C51B C52B H52D . . 109.4 ?
H52C C52B H52D . . 108.0 ?
C52B C53B H53D . . 109.5 ?
C52B C53B H53E . . 109.5 ?
H53D C53B H53E . . 109.5 ?
C52B C53B H53F . . 109.5 ?
H53D C53B H53F . . 109.5 ?
H53E C53B H53F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -57.5(3) ?
C28 O1 C3 C2 . . . . 158.76(19) ?
C28 O1 C3 C4 . . . . -81.8(3) ?
C1 C2 C3 O1 . . . . 179.06(17) ?
C1 C2 C3 C4 . . . . 59.7(3) ?
O1 C3 C4 C5 . . . . -172.4(2) ?
C2 C3 C4 C5 . . . . -55.4(3) ?
C3 C4 C5 C6 . . . . -133.3(3) ?
C3 C4 C5 C10 . . . . 49.2(3) ?
C4 C5 C6 C7 . . . . -177.3(2) ?
C10 C5 C6 C7 . . . . 0.1(4) ?
C5 C6 C7 C8 . . . . 9.0(4) ?
C6 C7 C8 C14 . . . . -158.6(2) ?
C6 C7 C8 C9 . . . . -37.6(3) ?
C14 C8 C9 C11 . . . . -49.8(3) ?
C7 C8 C9 C11 . . . . -171.7(2) ?
C14 C8 C9 C10 . . . . -178.76(19) ?
C7 C8 C9 C10 . . . . 59.3(3) ?
C6 C5 C10 C19 . . . . -102.0(3) ?
C4 C5 C10 C19 . . . . 75.5(2) ?
C6 C5 C10 C1 . . . . 138.5(2) ?
C4 C5 C10 C1 . . . . -44.1(3) ?
C6 C5 C10 C9 . . . . 19.9(3) ?
C4 C5 C10 C9 . . . . -162.65(19) ?
C2 C1 C10 C5 . . . . 47.7(3) ?
C2 C1 C10 C19 . . . . -70.7(2) ?
C2 C1 C10 C9 . . . . 167.15(19) ?
C11 C9 C10 C5 . . . . -177.43(19) ?
C8 C9 C10 C5 . . . . -49.3(2) ?
C11 C9 C10 C19 . . . . -57.7(2) ?
C8 C9 C10 C19 . . . . 70.4(2) ?
C11 C9 C10 C1 . . . . 63.3(2) ?
C8 C9 C10 C1 . . . . -168.57(19) ?
C8 C9 C11 C12 . . . . 51.3(3) ?
C10 C9 C11 C12 . . . . 179.66(18) ?
C9 C11 C12 C13 . . . . -55.2(3) ?
C11 C12 C13 C18 . . . . -67.0(3) ?
C11 C12 C13 C14 . . . . 55.4(2) ?
C11 C12 C13 C17 . . . . 165.57(19) ?
C7 C8 C14 C15 . . . . -57.0(3) ?
C9 C8 C14 C15 . . . . -178.6(2) ?
C7 C8 C14 C13 . . . . 178.13(19) ?
C9 C8 C14 C13 . . . . 56.5(3) ?
C12 C13 C14 C8 . . . . -58.9(2) ?
C18 C13 C14 C8 . . . . 62.9(3) ?
C17 C13 C14 C8 . . . . 179.45(18) ?
C12 C13 C14 C15 . . . . 169.00(19) ?
C18 C13 C14 C15 . . . . -69.2(2) ?
C17 C13 C14 C15 . . . . 47.4(2) ?
C8 C14 C15 C16 . . . . -164.1(2) ?
C13 C14 C15 C16 . . . . -33.6(2) ?
C14 C15 C16 C17 . . . . 6.7(3) ?
C12 C13 C17 C20 . . . . 78.7(3) ?
C18 C13 C17 C20 . . . . -49.1(3) ?
C14 C13 C17 C20 . . . . -167.16(18) ?
C12 C13 C17 C16 . . . . -155.98(19) ?
C18 C13 C17 C16 . . . . 76.2(2) ?
C14 C13 C17 C16 . . . . -41.9(2) ?
C15 C16 C17 C20 . . . . 152.9(2) ?
C15 C16 C17 C13 . . . . 22.3(2) ?
C13 C17 C20 C21 . . . . -54.0(3) ?
C16 C17 C20 C21 . . . . -175.1(2) ?
C13 C17 C20 C22 . . . . -178.05(19) ?
C16 C17 C20 C22 . . . . 60.9(2) ?
C21 C20 C22 C23 . . . . 56.1(3) ?
C17 C20 C22 C23 . . . . -178.69(19) ?
C20 C22 C23 C24 . . . . 171.5(2) ?
C22 C23 C24 C25 . . . . 172.79(19) ?
C23 C24 C25 C26 . . . . 62.0(3) ?
C23 C24 C25 C27 . . . . -174.3(2) ?
C3 O1 C28 O2 . . . . 1.9(4) ?
C3 O1 C28 C29 . . . . -176.34(19) ?
O2 C28 C29 C30 . . . . 11.4(4) ?
O1 C28 C29 C30 . . . . -170.39(19) ?
C28 C29 C30 C31 . . . . -175.4(2) ?
C29 C30 C31 C32 . . . . -176.25(19) ?
C30 C31 C32 C33 . . . . -177.4(2) ?
C34 O3 C33 C32 . . . . 169.0(2) ?
C31 C32 C33 O3 . . . . 178.63(19) ?
C33 O3 C34 O4 . . . . -2.4(3) ?
C33 O3 C34 C35 . . . . 176.6(4) ?
C33 O3 C34 C35B . . . . -178.2(19) ?
O4 C34 C35 C36 . . . . -177.7(5) ?
O3 C34 C35 C36 . . . . 3.4(8) ?
C35B C34 C35 C36 . . . . -153.(10) ?
O4 C34 C35 C40 . . . . -0.9(9) ?
O3 C34 C35 C40 . . . . -179.8(5) ?
C35B C34 C35 C40 . . . . 23.(9) ?
C40 C35 C36 C37 . . . . 2.6(10) ?
C34 C35 C36 C37 . . . . 179.4(5) ?
C35 C36 C37 C38 . . . . 0.0(8) ?
C36 C37 C38 C39 . . . . -1.7(5) ?
C36 C37 C38 N1 . . . . 179.4(4) ?
C37 C38 C39 C40 . . . . 0.8(5) ?
N1 C38 C39 C40 . . . . 179.5(3) ?
C38 C39 C40 C35 . . . . 1.8(7) ?
C36 C35 C40 C39 . . . . -3.5(10) ?
C34 C35 C40 C39 . . . . 179.6(5) ?
C39 C38 N1 N2 . . . . 2.7(4) ?
C37 C38 N1 N2 . . . . -178.6(3) ?
C38 N1 N2 C41 . . . . -177.3(10) ?
N1 N2 C41 C46 . . . . -178.8(12) ?
N1 N2 C41 C42 . . . . 1.(2) ?
C46 C41 C42 C43 . . . . -2.(2) ?
N2 C41 C42 C43 . . . . 178.4(13) ?
C41 C42 C43 C44 . . . . 1.0(12) ?
C42 C43 C44 O5 . . . . 179.5(3) ?
C42 C43 C44 C45 . . . . 0.0(5) ?
O5 C44 C45 C46 . . . . -179.4(3) ?
C43 C44 C45 C46 . . . . 0.1(5) ?
C42 C41 C46 C45 . . . . 2.(2) ?
N2 C41 C46 C45 . . . . -178.2(10) ?
C44 C45 C46 C41 . . . . -1.2(13) ?
C45 C44 O5 C47 . . . . -0.8(5) ?
C43 C44 O5 C47 . . . . 179.7(2) ?
C44 O5 C47 C48 . . . . 174.0(3) ?
O5 C47 C48 C49 . . . . 179.8(2) ?
C47 C48 C49 C50 . . . . 176.1(3) ?
C48 C49 C50 C51 . . . . 176.2(3) ?
C49 C50 C51 C52 . . . . -176.9(3) ?
C50 C51 C52 C53 . . . . -177.8(3) ?
O4 C34 C35B C36B . . . . 8.(4) ?
O3 C34 C35B C36B . . . . -175.(2) ?
C35 C34 C35B C36B . . . . -150.(12) ?
O4 C34 C35B C40B . . . . 172.(3) ?
O3 C34 C35B C40B . . . . -12.(4) ?
C35 C34 C35B C40B . . . . 14.(7) ?
C40B C35B C36B C37B . . . . 15.(5) ?
C34 C35B C36B C37B . . . . 177.(2) ?
C35B C36B C37B C38B . . . . -9.(4) ?
C36B C37B C38B C39B . . . . 4.(3) ?
C36B C37B C38B N1B . . . . -177.5(17) ?
C37B C38B C39B C40B . . . . -3.(4) ?
N1B C38B C39B C40B . . . . 179.(2) ?
C36B C35B C40B C39B . . . . -14.(6) ?
C34 C35B C40B C39B . . . . -176.(3) ?
C38B C39B C40B C35B . . . . 7.(4) ?
C39B C38B N1B N2B . . . . 0.(3) ?
C37B C38B N1B N2B . . . . -178.7(18) ?
C38B N1B N2B C46B . . . . -177.(4) ?
C46B C41B C42B C43B . . . . 7.(6) ?
C41B C42B C43B C44B . . . . -1.(4) ?
C41B C42B C43B O5B . . . . 178.8(16) ?
C42B C43B C44B C45B . . . . -1.(5) ?
O5B C43B C44B C45B . . . . 180.(2) ?
C43B C44B C45B C46B . . . . -4.(6) ?
C42B C41B C46B C45B . . . . -11.(11) ?
C42B C41B C46B N2B . . . . -176.(5) ?
C44B C45B C46B C41B . . . . 10.(11) ?
C44B C45B C46B N2B . . . . 176.(4) ?
N1B N2B C46B C41B . . . . -1.(9) ?
N1B N2B C46B C45B . . . . -168.(5) ?
C48B C49B C50B C51B . . . . 177.1(14) ?
C49B C50B C51B C52B . . . . -179.1(14) ?
C50B C51B C52B C53B . . . . -178.5(15) ?
####################################################################### 
# 
# 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_C8
_database_code_depnum_ccdc_archive 'CCDC 1871488'
loop_
_audit_author_name
_audit_author_address
'Kamila Pruszkowska'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H80 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         837.20
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1746(9)
_cell_length_b                   12.1005(9)
_cell_length_c                   16.8114(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.777(4)
_cell_angle_gamma                90
_cell_volume                     2405.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.706
_cell_measurement_theta_max      65.4365
_cell_measurement_temperature    125.(2)

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916

_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      125.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            21966
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         65.48
_diffrn_reflns_theta_full        65.48
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             7863
_reflns_number_gt                6841
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0892
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_number_reflns         7863
_refine_ls_number_parameters     557
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+0.6800P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00114(13)
_refine_ls_abs_structure_details 
;
Flack x determined using 2816 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(9)

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'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.9471(2) 0.6605(2) 0.60194(17) 0.0305(7) Uani d . . . 1 . .
N N2 0.9762(2) 0.5606(2) 0.61414(17) 0.0300(6) Uani d . . . 1 . .
O O1 -0.30206(17) 0.56449(18) 0.33372(14) 0.0284(5) Uani d . . . 1 . .
O O2 -0.1839(2) 0.42253(19) 0.37837(17) 0.0426(6) Uani d . . . 1 . .
O O3 0.40683(18) 0.69686(18) 0.49848(14) 0.0304(5) Uani d . . . 1 . .
O O4 0.45535(19) 0.87573(18) 0.50140(15) 0.0367(6) Uani d . . . 1 . .
O O5 1.44214(18) 0.49504(19) 0.69286(15) 0.0358(6) Uani d . . . 1 . .
C C1 -0.6089(3) 0.4923(3) 0.29597(19) 0.0252(7) Uani d . . . 1 . .
H H1A -0.6745 0.5412 0.2948 0.03 Uiso calc U . R 1 . .
H H1B -0.6054 0.438 0.3405 0.03 Uiso calc U . R 1 . .
C C2 -0.5014(3) 0.5621(3) 0.3162(2) 0.0272(7) Uani d . . . 1 . .
H H2A -0.5065 0.6215 0.2749 0.033 Uiso calc U . R 1 . .
H H2B -0.4927 0.597 0.3706 0.033 Uiso calc U . R 1 . .
C C3 -0.4004(3) 0.4899(3) 0.3164(2) 0.0261(7) Uani d . . . 1 . .
H H3 -0.392 0.4328 0.3604 0.031 Uiso calc U . R 1 . .
C C4 -0.4116(3) 0.4349(3) 0.2344(2) 0.0272(7) Uani d . . . 1 . .
H H4A -0.3463 0.3852 0.237 0.033 Uiso calc U . R 1 . .
H H4B -0.4107 0.4919 0.1923 0.033 Uiso calc U . R 1 . .
C C5 -0.5204(3) 0.3689(3) 0.21021(19) 0.0247(7) Uani d . . . 1 . .
C C6 -0.5193(3) 0.2651(3) 0.1853(2) 0.0296(8) Uani d . . . 1 . .
H H6 -0.4481 0.2338 0.1844 0.036 Uiso calc U . R 1 . .
C C7 -0.6222(3) 0.1930(3) 0.1584(2) 0.0315(8) Uani d . . . 1 . .
H H7A -0.6221 0.1365 0.201 0.038 Uiso calc U . R 1 . .
H H7B -0.6178 0.1539 0.1075 0.038 Uiso calc U . R 1 . .
C C8 -0.7327(3) 0.2578(2) 0.1430(2) 0.0244(7) Uani d . . . 1 . .
H H8 -0.7446 0.2964 0.089 0.029 Uiso calc U . R 1 . .
C C9 -0.7263(3) 0.3444(2) 0.21067(19) 0.0237(7) Uani d . . . 1 . .
H H9 -0.7065 0.3032 0.2637 0.028 Uiso calc U . R 1 . .
C C10 -0.6293(3) 0.4295(2) 0.21382(19) 0.0230(7) Uani d . . . 1 . .
C C11 -0.8412(3) 0.3998(3) 0.2067(2) 0.0273(7) Uani d . . . 1 . .
H H11A -0.8349 0.4456 0.2564 0.033 Uiso calc U . R 1 . .
H H11B -0.859 0.4497 0.1588 0.033 Uiso calc U . R 1 . .
C C12 -0.9396(3) 0.3184(3) 0.20043(19) 0.0249(7) Uani d . . . 1 . .
H H12A -0.928 0.2753 0.2518 0.03 Uiso calc U . R 1 . .
H H12B -1.0112 0.3602 0.1936 0.03 Uiso calc U . R 1 . .
C C13 -0.9489(3) 0.2391(2) 0.12825(19) 0.0230(7) Uani d . . . 1 . .
C C14 -0.8327(3) 0.1807(2) 0.1413(2) 0.0233(7) Uani d . . . 1 . .
H H14 -0.8182 0.1456 0.1967 0.028 Uiso calc U . R 1 . .
C C15 -0.8535(3) 0.0858(3) 0.0795(2) 0.0287(8) Uani d . . . 1 . .
H H15A -0.8004 0.024 0.0984 0.034 Uiso calc U . R 1 . .
H H15B -0.8451 0.111 0.0252 0.034 Uiso calc U . R 1 . .
C C16 -0.9772(3) 0.0508(3) 0.0758(2) 0.0283(7) Uani d . . . 1 . .
H H16A -0.979 -0.0242 0.0988 0.034 Uiso calc U . R 1 . .
H H16B -1.0222 0.0504 0.0184 0.034 Uiso calc U . R 1 . .
C C17 -1.0262(2) 0.1362(2) 0.12690(19) 0.0240(7) Uani d . . . 1 . .
H H17 -1.0108 0.1073 0.1842 0.029 Uiso calc U . R 1 . .
C C18 -0.9813(3) 0.2999(3) 0.0461(2) 0.0291(8) Uani d . . . 1 . .
H H18A -1.0523 0.3401 0.0422 0.044 Uiso calc U . R 1 . .
H H18B -0.9911 0.2462 0.0013 0.044 Uiso calc U . R 1 . .
H H18C -0.9213 0.3522 0.0423 0.044 Uiso calc U . R 1 . .
C C19 -0.6586(3) 0.5112(3) 0.1416(2) 0.0278(7) Uani d . . . 1 . .
H H19A -0.5912 0.5543 0.1394 0.042 Uiso calc U . R 1 . .
H H19B -0.7186 0.5612 0.1492 0.042 Uiso calc U . R 1 . .
H H19C -0.6845 0.4701 0.0904 0.042 Uiso calc U . R 1 . .
C C20 -1.1557(3) 0.1469(3) 0.0965(2) 0.0247(7) Uani d . . . 1 . .
H H20 -1.1732 0.1619 0.0363 0.03 Uiso calc U . R 1 . .
C C21 -1.2057(3) 0.2414(3) 0.1373(2) 0.0295(8) Uani d . . . 1 . .
H H21A -1.2882 0.2414 0.1175 0.044 Uiso calc U . R 1 . .
H H21B -1.1753 0.312 0.1236 0.044 Uiso calc U . R 1 . .
H H21C -1.1856 0.231 0.1968 0.044 Uiso calc U . R 1 . .
C C22 -1.2094(3) 0.0356(3) 0.1094(2) 0.0278(7) Uani d . . . 1 . .
H H22A -1.1808 -0.0212 0.077 0.033 Uiso calc U . R 1 . .
H H22B -1.1833 0.015 0.1678 0.033 Uiso calc U . R 1 . .
C C23 -1.3388(3) 0.0315(3) 0.0861(2) 0.0275(7) Uani d . . . 1 . .
H H23A -1.3685 0.0743 0.1266 0.033 Uiso calc U . R 1 . .
H H23B -1.3669 0.0665 0.0318 0.033 Uiso calc U . R 1 . .
C C24 -1.3825(3) -0.0866(3) 0.0833(2) 0.0276(7) Uani d . . . 1 . .
H H24A -1.344 -0.1241 0.1347 0.033 Uiso calc U . R 1 . .
H H24B -1.3605 -0.1255 0.0376 0.033 Uiso calc U . R 1 . .
C C25 -1.5098(3) -0.0996(3) 0.0725(2) 0.0280(7) Uani d . . . 1 . .
H H25 -1.5311 -0.0638 0.1203 0.034 Uiso calc U . R 1 . .
C C26 -1.5773(3) -0.0448(3) -0.0053(2) 0.0339(8) Uani d . . . 1 . .
H H26A -1.56 0.0344 -0.0037 0.051 Uiso calc U . R 1 . .
H H26B -1.6583 -0.0551 -0.0094 0.051 Uiso calc U . R 1 . .
H H26C -1.5572 -0.0783 -0.053 0.051 Uiso calc U . R 1 . .
C C27 -1.5407(3) -0.2222(3) 0.0723(2) 0.0392(9) Uani d . . . 1 . .
H H27A -1.5202 -0.259 0.0259 0.059 Uiso calc U . R 1 . .
H H27B -1.6222 -0.2297 0.0672 0.059 Uiso calc U . R 1 . .
H H27C -1.4994 -0.2564 0.1235 0.059 Uiso calc U . R 1 . .
C C28 -0.1994(3) 0.5196(3) 0.3657(2) 0.0285(8) Uani d . . . 1 . .
C C29 -0.1119(3) 0.6090(3) 0.3828(2) 0.0272(7) Uani d . . . 1 . .
H H29A -0.1268 0.6571 0.4267 0.033 Uiso calc U . R 1 . .
H H29B -0.1202 0.6549 0.333 0.033 Uiso calc U . R 1 . .
C C30 0.0096(3) 0.5680(3) 0.4085(2) 0.0293(8) Uani d . . . 1 . .
H H30A 0.0177 0.5172 0.4557 0.035 Uiso calc U . R 1 . .
H H30B 0.0284 0.5264 0.3627 0.035 Uiso calc U . R 1 . .
C C31 0.0913(3) 0.6643(3) 0.4319(2) 0.0293(8) Uani d . . . 1 . .
H H31A 0.0742 0.7028 0.4795 0.035 Uiso calc U . R 1 . .
H H31B 0.0782 0.7174 0.3858 0.035 Uiso calc U . R 1 . .
C C32 0.2158(3) 0.6312(3) 0.4533(2) 0.0282(7) Uani d . . . 1 . .
H H32A 0.23 0.577 0.4987 0.034 Uiso calc U . R 1 . .
H H32B 0.2352 0.596 0.4053 0.034 Uiso calc U . R 1 . .
C C33 0.2888(3) 0.7321(3) 0.4785(2) 0.0304(8) Uani d . . . 1 . .
H H33A 0.2754 0.7864 0.4331 0.036 Uiso calc U . R 1 . .
H H33B 0.27 0.7675 0.5267 0.036 Uiso calc U . R 1 . .
C C34 0.4824(3) 0.7798(3) 0.5094(2) 0.0270(7) Uani d . . . 1 . .
C C35 0.6015(3) 0.7406(3) 0.53265(19) 0.0253(7) Uani d . . . 1 . .
C C36 0.6862(3) 0.8201(3) 0.5381(2) 0.0280(8) Uani d . . . 1 . .
H H36 0.6665 0.8952 0.5257 0.034 Uiso calc U . R 1 . .
C C37 0.7984(3) 0.7895(3) 0.5616(2) 0.0283(8) Uani d . . . 1 . .
H H37 0.8559 0.8438 0.5659 0.034 Uiso calc U . R 1 . .
C C38 0.8277(3) 0.6797(3) 0.5789(2) 0.0271(8) Uani d . . . 1 . .
C C39 0.7444(3) 0.5996(3) 0.5720(2) 0.0329(8) Uani d . . . 1 . .
H H39 0.7645 0.5243 0.5829 0.039 Uiso calc U . R 1 . .
C C40 0.6312(3) 0.6306(3) 0.5489(2) 0.0316(8) Uani d . . . 1 . .
H H40 0.5738 0.5761 0.5443 0.038 Uiso calc U . R 1 . .
C C41 1.0963(3) 0.5470(3) 0.6362(2) 0.0283(8) Uani d . . . 1 . .
C C42 1.1734(3) 0.6344(3) 0.65081(19) 0.0279(8) Uani d . . . 1 . .
H H42 1.1469 0.7085 0.6473 0.034 Uiso calc U . R 1 . .
C C43 1.2876(3) 0.6131(3) 0.6703(2) 0.0299(8) Uani d . . . 1 . .
H H43 1.3398 0.6727 0.6809 0.036 Uiso calc U . R 1 . .
C C44 1.3273(3) 0.5046(3) 0.6746(2) 0.0290(8) Uani d . . . 1 . .
C C45 1.2518(3) 0.4164(3) 0.6605(2) 0.0305(8) Uani d . . . 1 . .
H H45 1.2785 0.3424 0.6638 0.037 Uiso calc U . R 1 . .
C C46 1.1363(3) 0.4390(3) 0.6416(2) 0.0311(8) Uani d . . . 1 . .
H H46 1.084 0.3795 0.6322 0.037 Uiso calc U . R 1 . .
C C47 1.4926(3) 0.3874(3) 0.6998(2) 0.0312(8) Uani d . . . 1 . .
H H47A 1.4681 0.3464 0.6476 0.037 Uiso calc U . R 1 . .
H H47B 1.4704 0.3445 0.7436 0.037 Uiso calc U . R 1 . .
C C48 1.6196(3) 0.4058(3) 0.7204(2) 0.0335(8) Uani d . . . 1 . .
H H48A 1.64 0.4433 0.6736 0.04 Uiso calc U . R 1 . .
H H48B 1.64 0.4559 0.7682 0.04 Uiso calc U . R 1 . .
C C49 1.6889(3) 0.3010(3) 0.7396(2) 0.0302(8) Uani d . . . 1 . .
H H49A 1.6699 0.2512 0.6915 0.036 Uiso calc U . R 1 . .
H H49B 1.6681 0.2627 0.786 0.036 Uiso calc U . R 1 . .
C C50 1.8161(3) 0.3225(3) 0.7613(2) 0.0309(8) Uani d . . . 1 . .
H H50A 1.8379 0.3538 0.7129 0.037 Uiso calc U . R 1 . .
H H50B 1.8339 0.3782 0.8056 0.037 Uiso calc U . R 1 . .
C C51 1.8862(3) 0.2195(3) 0.7889(2) 0.0303(8) Uani d . . . 1 . .
H H51A 1.8663 0.1633 0.7449 0.036 Uiso calc U . R 1 . .
H H51B 1.8648 0.1893 0.8378 0.036 Uiso calc U . R 1 . .
C C52 2.0139(3) 0.2362(3) 0.8095(2) 0.0277(7) Uani d . . . 1 . .
H H52A 2.0359 0.2684 0.7614 0.033 Uiso calc U . R 1 . .
H H52B 2.0351 0.2895 0.8552 0.033 Uiso calc U . R 1 . .
C C53 2.0791(3) 0.1290(3) 0.8335(2) 0.0309(8) Uani d . . . 1 . .
H H53A 2.0595 0.0765 0.7872 0.037 Uiso calc U . R 1 . .
H H53B 2.0553 0.0957 0.8806 0.037 Uiso calc U . R 1 . .
C C54 2.2072(3) 0.1456(3) 0.8567(2) 0.0383(9) Uani d . . . 1 . .
H H54A 2.2313 0.1794 0.8107 0.057 Uiso calc U . R 1 . .
H H54B 2.2447 0.0739 0.8696 0.057 Uiso calc U . R 1 . .
H H54C 2.2278 0.1941 0.9046 0.057 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 N2 . 1.262(4) ?
N1 C38 . 1.432(4) ?
N2 C41 . 1.430(4) ?
O1 C28 . 1.351(4) ?
O1 C3 . 1.472(4) ?
O2 C28 . 1.201(4) ?
O3 C34 . 1.344(4) ?
O3 C33 . 1.460(4) ?
O4 C34 . 1.206(4) ?
O5 C44 . 1.363(4) ?
O5 C47 . 1.433(4) ?
C1 C2 . 1.527(4) ?
C1 C10 . 1.544(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.507(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.507(4) ?
C3 H3 . 1.0 ?
C4 C5 . 1.517(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.325(4) ?
C5 C10 . 1.530(4) ?
C6 C7 . 1.505(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.526(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C14 . 1.529(4) ?
C8 C9 . 1.535(4) ?
C8 H8 . 1.0 ?
C9 C11 . 1.538(4) ?
C9 C10 . 1.558(4) ?
C9 H9 . 1.0 ?
C10 C19 . 1.540(4) ?
C11 C12 . 1.534(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.530(4) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.530(4) ?
C13 C14 . 1.549(4) ?
C13 C17 . 1.558(4) ?
C14 C15 . 1.529(4) ?
C14 H14 . 1.0 ?
C15 C16 . 1.551(4) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.552(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C20 . 1.542(4) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.532(4) ?
C20 C22 . 1.536(4) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.531(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.522(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.524(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.522(5) ?
C25 C27 . 1.530(4) ?
C25 H25 . 1.0 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.497(4) ?
C29 C30 . 1.523(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.522(4) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.526(4) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.510(5) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.486(5) ?
C35 C40 . 1.390(5) ?
C35 C36 . 1.397(4) ?
C36 C37 . 1.379(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.388(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.388(5) ?
C39 C40 . 1.391(5) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C46 . 1.391(5) ?
C41 C42 . 1.396(5) ?
C42 C43 . 1.375(5) ?
C42 H42 . 0.95 ?
C43 C44 . 1.396(5) ?
C43 H43 . 0.95 ?
C44 C45 . 1.390(5) ?
C45 C46 . 1.393(5) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.518(5) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.515(4) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.527(4) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.519(4) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.524(4) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.524(4) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.528(5) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C38 . . 115.3(3) ?
N1 N2 C41 . . 112.4(3) ?
C28 O1 C3 . . 117.7(2) ?
C34 O3 C33 . . 114.7(2) ?
C44 O5 C47 . . 119.5(3) ?
C2 C1 C10 . . 114.7(3) ?
C2 C1 H1A . . 108.6 ?
C10 C1 H1A . . 108.6 ?
C2 C1 H1B . . 108.6 ?
C10 C1 H1B . . 108.6 ?
H1A C1 H1B . . 107.6 ?
C3 C2 C1 . . 109.6(3) ?
C3 C2 H2A . . 109.7 ?
C1 C2 H2A . . 109.7 ?
C3 C2 H2B . . 109.7 ?
C1 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
O1 C3 C2 . . 105.6(2) ?
O1 C3 C4 . . 110.1(2) ?
C2 C3 C4 . . 110.9(3) ?
O1 C3 H3 . . 110.0 ?
C2 C3 H3 . . 110.0 ?
C4 C3 H3 . . 110.0 ?
C3 C4 C5 . . 111.1(3) ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 C10 . . 122.7(3) ?
C4 C5 C10 . . 116.5(3) ?
C5 C6 C7 . . 125.1(3) ?
C5 C6 H6 . . 117.4 ?
C7 C6 H6 . . 117.4 ?
C6 C7 C8 . . 112.9(3) ?
C6 C7 H7A . . 109.0 ?
C8 C7 H7A . . 109.0 ?
C6 C7 H7B . . 109.0 ?
C8 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C7 C8 C14 . . 110.9(2) ?
C7 C8 C9 . . 109.8(3) ?
C14 C8 C9 . . 109.3(3) ?
C7 C8 H8 . . 109.0 ?
C14 C8 H8 . . 109.0 ?
C9 C8 H8 . . 109.0 ?
C8 C9 C11 . . 112.3(2) ?
C8 C9 C10 . . 112.4(2) ?
C11 C9 C10 . . 112.9(2) ?
C8 C9 H9 . . 106.2 ?
C11 C9 H9 . . 106.2 ?
C10 C9 H9 . . 106.2 ?
C5 C10 C19 . . 108.5(3) ?
C5 C10 C1 . . 108.4(2) ?
C19 C10 C1 . . 110.3(3) ?
C5 C10 C9 . . 109.8(2) ?
C19 C10 C9 . . 111.5(3) ?
C1 C10 C9 . . 108.3(2) ?
C12 C11 C9 . . 114.3(3) ?
C12 C11 H11A . . 108.7 ?
C9 C11 H11A . . 108.7 ?
C12 C11 H11B . . 108.7 ?
C9 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C13 C12 C11 . . 111.5(2) ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12B . . 109.3 ?
C11 C12 H12B . . 109.3 ?
H12A C12 H12B . . 108.0 ?
C12 C13 C18 . . 111.7(3) ?
C12 C13 C14 . . 106.3(2) ?
C18 C13 C14 . . 112.2(3) ?
C12 C13 C17 . . 116.3(3) ?
C18 C13 C17 . . 110.2(2) ?
C14 C13 C17 . . 99.5(2) ?
C8 C14 C15 . . 118.2(3) ?
C8 C14 C13 . . 114.9(2) ?
C15 C14 C13 . . 104.4(2) ?
C8 C14 H14 . . 106.2 ?
C15 C14 H14 . . 106.2 ?
C13 C14 H14 . . 106.2 ?
C14 C15 C16 . . 103.5(2) ?
C14 C15 H15A . . 111.1 ?
C16 C15 H15A . . 111.1 ?
C14 C15 H15B . . 111.1 ?
C16 C15 H15B . . 111.1 ?
H15A C15 H15B . . 109.0 ?
C15 C16 C17 . . 107.1(2) ?
C15 C16 H16A . . 110.3 ?
C17 C16 H16A . . 110.3 ?
C15 C16 H16B . . 110.3 ?
C17 C16 H16B . . 110.3 ?
H16A C16 H16B . . 108.5 ?
C20 C17 C16 . . 111.7(2) ?
C20 C17 C13 . . 120.3(2) ?
C16 C17 C13 . . 103.3(2) ?
C20 C17 H17 . . 107.0 ?
C16 C17 H17 . . 107.0 ?
C13 C17 H17 . . 107.0 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C22 . . 111.3(3) ?
C21 C20 C17 . . 113.5(3) ?
C22 C20 C17 . . 108.4(2) ?
C21 C20 H20 . . 107.8 ?
C22 C20 H20 . . 107.8 ?
C17 C20 H20 . . 107.8 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C20 . . 116.1(3) ?
C23 C22 H22A . . 108.3 ?
C20 C22 H22A . . 108.3 ?
C23 C22 H22B . . 108.3 ?
C20 C22 H22B . . 108.3 ?
H22A C22 H22B . . 107.4 ?
C24 C23 C22 . . 111.7(3) ?
C24 C23 H23A . . 109.3 ?
C22 C23 H23A . . 109.3 ?
C24 C23 H23B . . 109.3 ?
C22 C23 H23B . . 109.3 ?
H23A C23 H23B . . 107.9 ?
C23 C24 C25 . . 116.0(3) ?
C23 C24 H24A . . 108.3 ?
C25 C24 H24A . . 108.3 ?
C23 C24 H24B . . 108.3 ?
C25 C24 H24B . . 108.3 ?
H24A C24 H24B . . 107.4 ?
C26 C25 C24 . . 112.5(3) ?
C26 C25 C27 . . 109.8(3) ?
C24 C25 C27 . . 110.1(3) ?
C26 C25 H25 . . 108.1 ?
C24 C25 H25 . . 108.1 ?
C27 C25 H25 . . 108.1 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O2 C28 O1 . . 123.7(3) ?
O2 C28 C29 . . 126.8(3) ?
O1 C28 C29 . . 109.5(3) ?
C28 C29 C30 . . 114.7(3) ?
C28 C29 H29A . . 108.6 ?
C30 C29 H29A . . 108.6 ?
C28 C29 H29B . . 108.6 ?
C30 C29 H29B . . 108.6 ?
H29A C29 H29B . . 107.6 ?
C31 C30 C29 . . 110.7(3) ?
C31 C30 H30A . . 109.5 ?
C29 C30 H30A . . 109.5 ?
C31 C30 H30B . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 108.1 ?
C30 C31 C32 . . 114.2(3) ?
C30 C31 H31A . . 108.7 ?
C32 C31 H31A . . 108.7 ?
C30 C31 H31B . . 108.7 ?
C32 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
C33 C32 C31 . . 109.8(3) ?
C33 C32 H32A . . 109.7 ?
C31 C32 H32A . . 109.7 ?
C33 C32 H32B . . 109.7 ?
C31 C32 H32B . . 109.7 ?
H32A C32 H32B . . 108.2 ?
O3 C33 C32 . . 108.0(3) ?
O3 C33 H33A . . 110.1 ?
C32 C33 H33A . . 110.1 ?
O3 C33 H33B . . 110.1 ?
C32 C33 H33B . . 110.1 ?
H33A C33 H33B . . 108.4 ?
O4 C34 O3 . . 122.9(3) ?
O4 C34 C35 . . 124.0(3) ?
O3 C34 C35 . . 113.0(3) ?
C40 C35 C36 . . 119.6(3) ?
C40 C35 C34 . . 123.3(3) ?
C36 C35 C34 . . 117.2(3) ?
C37 C36 C35 . . 119.9(3) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C36 C37 C38 . . 120.3(3) ?
C36 C37 H37 . . 119.9 ?
C38 C37 H37 . . 119.9 ?
C39 C38 C37 . . 120.3(3) ?
C39 C38 N1 . . 125.7(3) ?
C37 C38 N1 . . 114.0(3) ?
C38 C39 C40 . . 119.4(3) ?
C38 C39 H39 . . 120.3 ?
C40 C39 H39 . . 120.3 ?
C35 C40 C39 . . 120.4(3) ?
C35 C40 H40 . . 119.8 ?
C39 C40 H40 . . 119.8 ?
C46 C41 C42 . . 119.3(3) ?
C46 C41 N2 . . 116.5(3) ?
C42 C41 N2 . . 124.2(3) ?
C43 C42 C41 . . 120.0(3) ?
C43 C42 H42 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C42 C43 C44 . . 120.5(3) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
O5 C44 C45 . . 125.1(3) ?
O5 C44 C43 . . 114.5(3) ?
C45 C44 C43 . . 120.4(3) ?
C44 C45 C46 . . 118.6(3) ?
C44 C45 H45 . . 120.7 ?
C46 C45 H45 . . 120.7 ?
C41 C46 C45 . . 121.2(3) ?
C41 C46 H46 . . 119.4 ?
C45 C46 H46 . . 119.4 ?
O5 C47 C48 . . 106.2(3) ?
O5 C47 H47A . . 110.5 ?
C48 C47 H47A . . 110.5 ?
O5 C47 H47B . . 110.5 ?
C48 C47 H47B . . 110.5 ?
H47A C47 H47B . . 108.7 ?
C49 C48 C47 . . 114.3(3) ?
C49 C48 H48A . . 108.7 ?
C47 C48 H48A . . 108.7 ?
C49 C48 H48B . . 108.7 ?
C47 C48 H48B . . 108.7 ?
H48A C48 H48B . . 107.6 ?
C48 C49 C50 . . 112.9(3) ?
C48 C49 H49A . . 109.0 ?
C50 C49 H49A . . 109.0 ?
C48 C49 H49B . . 109.0 ?
C50 C49 H49B . . 109.0 ?
H49A C49 H49B . . 107.8 ?
C51 C50 C49 . . 113.4(3) ?
C51 C50 H50A . . 108.9 ?
C49 C50 H50A . . 108.9 ?
C51 C50 H50B . . 108.9 ?
C49 C50 H50B . . 108.9 ?
H50A C50 H50B . . 107.7 ?
C50 C51 C52 . . 115.4(3) ?
C50 C51 H51A . . 108.4 ?
C52 C51 H51A . . 108.4 ?
C50 C51 H51B . . 108.4 ?
C52 C51 H51B . . 108.4 ?
H51A C51 H51B . . 107.5 ?
C53 C52 C51 . . 112.8(3) ?
C53 C52 H52A . . 109.0 ?
C51 C52 H52A . . 109.0 ?
C53 C52 H52B . . 109.0 ?
C51 C52 H52B . . 109.0 ?
H52A C52 H52B . . 107.8 ?
C52 C53 C54 . . 113.1(3) ?
C52 C53 H53A . . 109.0 ?
C54 C53 H53A . . 109.0 ?
C52 C53 H53B . . 109.0 ?
C54 C53 H53B . . 109.0 ?
H53A C53 H53B . . 107.8 ?
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 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C38 N1 N2 C41 . . . . 179.5(3) ?
C10 C1 C2 C3 . . . . -57.0(4) ?
C28 O1 C3 C2 . . . . 157.0(3) ?
C28 O1 C3 C4 . . . . -83.2(3) ?
C1 C2 C3 O1 . . . . 178.3(2) ?
C1 C2 C3 C4 . . . . 59.0(3) ?
O1 C3 C4 C5 . . . . -172.8(2) ?
C2 C3 C4 C5 . . . . -56.3(3) ?
C3 C4 C5 C6 . . . . -130.2(3) ?
C3 C4 C5 C10 . . . . 51.5(4) ?
C4 C5 C6 C7 . . . . -178.7(3) ?
C10 C5 C6 C7 . . . . -0.6(5) ?
C5 C6 C7 C8 . . . . 13.5(5) ?
C6 C7 C8 C14 . . . . -162.9(3) ?
C6 C7 C8 C9 . . . . -42.1(4) ?
C7 C8 C9 C11 . . . . -170.7(3) ?
C14 C8 C9 C11 . . . . -49.0(3) ?
C7 C8 C9 C10 . . . . 60.7(3) ?
C14 C8 C9 C10 . . . . -177.5(2) ?
C6 C5 C10 C19 . . . . -105.0(4) ?
C4 C5 C10 C19 . . . . 73.2(3) ?
C6 C5 C10 C1 . . . . 135.3(3) ?
C4 C5 C10 C1 . . . . -46.5(3) ?
C6 C5 C10 C9 . . . . 17.1(4) ?
C4 C5 C10 C9 . . . . -164.7(3) ?
C2 C1 C10 C5 . . . . 49.2(3) ?
C2 C1 C10 C19 . . . . -69.4(3) ?
C2 C1 C10 C9 . . . . 168.3(3) ?
C8 C9 C10 C5 . . . . -46.9(3) ?
C11 C9 C10 C5 . . . . -175.2(3) ?
C8 C9 C10 C19 . . . . 73.4(3) ?
C11 C9 C10 C19 . . . . -54.9(3) ?
C8 C9 C10 C1 . . . . -165.1(2) ?
C11 C9 C10 C1 . . . . 66.6(3) ?
C8 C9 C11 C12 . . . . 49.6(4) ?
C10 C9 C11 C12 . . . . 177.9(3) ?
C9 C11 C12 C13 . . . . -54.3(4) ?
C11 C12 C13 C18 . . . . -66.0(3) ?
C11 C12 C13 C14 . . . . 56.7(3) ?
C11 C12 C13 C17 . . . . 166.4(3) ?
C7 C8 C14 C15 . . . . -57.5(4) ?
C9 C8 C14 C15 . . . . -178.6(3) ?
C7 C8 C14 C13 . . . . 178.5(3) ?
C9 C8 C14 C13 . . . . 57.4(3) ?
C12 C13 C14 C8 . . . . -60.9(3) ?
C18 C13 C14 C8 . . . . 61.4(3) ?
C17 C13 C14 C8 . . . . 178.0(3) ?
C12 C13 C14 C15 . . . . 168.0(3) ?
C18 C13 C14 C15 . . . . -69.6(3) ?
C17 C13 C14 C15 . . . . 46.9(3) ?
C8 C14 C15 C16 . . . . -162.7(3) ?
C13 C14 C15 C16 . . . . -33.7(3) ?
C14 C15 C16 C17 . . . . 7.0(3) ?
C15 C16 C17 C20 . . . . 152.4(3) ?
C15 C16 C17 C13 . . . . 21.8(3) ?
C12 C13 C17 C20 . . . . 79.9(4) ?
C18 C13 C17 C20 . . . . -48.5(4) ?
C14 C13 C17 C20 . . . . -166.5(3) ?
C12 C13 C17 C16 . . . . -154.8(3) ?
C18 C13 C17 C16 . . . . 76.8(3) ?
C14 C13 C17 C16 . . . . -41.2(3) ?
C16 C17 C20 C21 . . . . -172.1(3) ?
C13 C17 C20 C21 . . . . -50.9(4) ?
C16 C17 C20 C22 . . . . 63.8(3) ?
C13 C17 C20 C22 . . . . -175.0(3) ?
C21 C20 C22 C23 . . . . 51.9(4) ?
C17 C20 C22 C23 . . . . 177.4(3) ?
C20 C22 C23 C24 . . . . 167.5(3) ?
C22 C23 C24 C25 . . . . 171.8(3) ?
C23 C24 C25 C26 . . . . 58.2(4) ?
C23 C24 C25 C27 . . . . -179.0(3) ?
C3 O1 C28 O2 . . . . 2.3(5) ?
C3 O1 C28 C29 . . . . -177.1(3) ?
O2 C28 C29 C30 . . . . 8.3(5) ?
O1 C28 C29 C30 . . . . -172.3(3) ?
C28 C29 C30 C31 . . . . -174.8(3) ?
C29 C30 C31 C32 . . . . -176.3(3) ?
C30 C31 C32 C33 . . . . -178.0(3) ?
C34 O3 C33 C32 . . . . 169.9(3) ?
C31 C32 C33 O3 . . . . 179.9(3) ?
C33 O3 C34 O4 . . . . -1.8(5) ?
C33 O3 C34 C35 . . . . 177.9(3) ?
O4 C34 C35 C40 . . . . 173.9(3) ?
O3 C34 C35 C40 . . . . -5.8(4) ?
O4 C34 C35 C36 . . . . -5.9(5) ?
O3 C34 C35 C36 . . . . 174.4(3) ?
C40 C35 C36 C37 . . . . -1.6(5) ?
C34 C35 C36 C37 . . . . 178.2(3) ?
C35 C36 C37 C38 . . . . 0.7(5) ?
C36 C37 C38 C39 . . . . 0.7(5) ?
C36 C37 C38 N1 . . . . 179.7(3) ?
N2 N1 C38 C39 . . . . 2.2(5) ?
N2 N1 C38 C37 . . . . -176.7(3) ?
C37 C38 C39 C40 . . . . -1.2(5) ?
N1 C38 C39 C40 . . . . 180.0(3) ?
C36 C35 C40 C39 . . . . 1.1(5) ?
C34 C35 C40 C39 . . . . -178.7(3) ?
C38 C39 C40 C35 . . . . 0.3(5) ?
N1 N2 C41 C46 . . . . -172.8(3) ?
N1 N2 C41 C42 . . . . 6.0(4) ?
C46 C41 C42 C43 . . . . 0.0(5) ?
N2 C41 C42 C43 . . . . -178.8(3) ?
C41 C42 C43 C44 . . . . 0.8(5) ?
C47 O5 C44 C45 . . . . -0.9(5) ?
C47 O5 C44 C43 . . . . 179.3(3) ?
C42 C43 C44 O5 . . . . 178.8(3) ?
C42 C43 C44 C45 . . . . -1.1(5) ?
O5 C44 C45 C46 . . . . -179.4(3) ?
C43 C44 C45 C46 . . . . 0.5(5) ?
C42 C41 C46 C45 . . . . -0.6(5) ?
N2 C41 C46 C45 . . . . 178.3(3) ?
C44 C45 C46 C41 . . . . 0.4(5) ?
C44 O5 C47 C48 . . . . -180.0(3) ?
O5 C47 C48 C49 . . . . 173.6(3) ?
C47 C48 C49 C50 . . . . -179.1(3) ?
C48 C49 C50 C51 . . . . 174.3(3) ?
C49 C50 C51 C52 . . . . 178.7(3) ?
C50 C51 C52 C53 . . . . -177.9(3) ?
C51 C52 C53 C54 . . . . -178.4(3) ?



#===END 
####################################################################### 
# 
# 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_C4
_database_code_depnum_ccdc_archive 'CCDC 1871485'
loop_
_audit_author_name
_audit_author_address
'Kamila Pruszkowska'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H72 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         781.09
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.4512(5)
_cell_length_b                   10.2622(3)
_cell_length_c                   25.1817(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.6287(14)
_cell_angle_gamma                90
_cell_volume                     4491.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      3.623
_cell_measurement_theta_max      76.334
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.016
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704

_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            79425
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_full        67.99
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             16286
_reflns_number_gt                13489
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1291
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         16286
_refine_ls_number_parameters     1129
_refine_ls_number_restraints     76
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+1.3586P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(7)
_refine_ls_abs_structure_details 
;
Flack x determined using 5303 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)

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'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.21106(14) -0.3211(3) 0.42877(10) 0.0336(6) Uani d . . . 1.0 . .
O O2 0.12742(15) -0.1604(3) 0.42561(12) 0.0436(7) Uani d . . . 1.0 . .
O O3 -0.14132(16) -0.2943(3) 0.57850(11) 0.0400(6) Uani d . . . 1.0 . .
O O4 -0.24905(16) -0.4048(4) 0.53291(13) 0.0566(9) Uani d . . . 1.0 . .
N N1 -0.3631(2) -0.1366(3) 0.71859(15) 0.0421(8) Uani d U . . 1.0 . .
N N2 -0.32161(19) -0.1058(4) 0.76613(13) 0.0403(8) Uani d . . . 1.0 . .
C C1 0.37448(19) -0.2032(4) 0.38444(14) 0.0315(8) Uani d . . . 1.0 . .
H H1A 0.427 -0.239 0.393 0.038 Uiso calc U . R 1.0 . .
H H1B 0.3795 -0.1141 0.4004 0.038 Uiso calc U . R 1.0 . .
C C2 0.3307(2) -0.2873(4) 0.41335(15) 0.0334(8) Uani d . . . 1.0 . .
H H2A 0.3281 -0.3781 0.3996 0.04 Uiso calc U . R 1.0 . .
H H2B 0.3581 -0.2876 0.4546 0.04 Uiso calc U . R 1.0 . .
C C3 0.25048(19) -0.2344(4) 0.40101(14) 0.0298(8) Uani d . . . 1.0 . .
H H3 0.2533 -0.1446 0.417 0.036 Uiso calc U . R 1.0 . .
C C4 0.2075(2) -0.2305(4) 0.33792(14) 0.0319(8) Uani d . . . 1.0 . .
H H4A 0.1993 -0.3206 0.323 0.038 Uiso calc U . R 1.0 . .
H H4B 0.1564 -0.1899 0.3308 0.038 Uiso calc U . R 1.0 . .
C C5 0.25161(19) -0.1542(4) 0.30749(14) 0.0290(8) Uani d . . . 1.0 . .
C C6 0.21817(19) -0.0586(4) 0.27191(14) 0.0309(8) Uani d . . . 1.0 . .
H H6 0.1668 -0.0363 0.2683 0.037 Uiso calc U . R 1.0 . .
C C7 0.2562(2) 0.0165(4) 0.23699(14) 0.0313(8) Uani d . . . 1.0 . .
H H7A 0.2678 0.1058 0.2524 0.038 Uiso calc U . R 1.0 . .
H H7B 0.2198 0.0238 0.1979 0.038 Uiso calc U . R 1.0 . .
C C8 0.33052(19) -0.0471(4) 0.23585(14) 0.0282(7) Uani d . . . 1.0 . .
H H8 0.3171 -0.1257 0.211 0.034 Uiso calc U . R 1.0 . .
C C9 0.37838(19) -0.0906(4) 0.29611(14) 0.0272(7) Uani d . . . 1.0 . .
H H9 0.3849 -0.0121 0.3208 0.033 Uiso calc U . R 1.0 . .
C C10 0.33561(19) -0.1946(4) 0.31944(14) 0.0271(7) Uani d . . . 1.0 . .
C C11 0.45979(19) -0.1346(4) 0.29983(14) 0.0293(8) Uani d . . . 1.0 . .
H H11A 0.4908 -0.1484 0.34 0.035 Uiso calc U . R 1.0 . .
H H11B 0.4559 -0.2193 0.2802 0.035 Uiso calc U . R 1.0 . .
C C12 0.50159(19) -0.0382(4) 0.27435(14) 0.0298(8) Uani d . . . 1.0 . .
H H12A 0.5521 -0.0749 0.2766 0.036 Uiso calc U . R 1.0 . .
H H12B 0.5109 0.0436 0.2965 0.036 Uiso calc U . R 1.0 . .
C C13 0.4551(2) -0.0079(4) 0.21271(14) 0.0290(8) Uani d . . . 1.0 . .
C C14 0.37686(19) 0.0463(4) 0.21296(14) 0.0281(7) Uani d . . . 1.0 . .
H H14 0.389 0.1231 0.2389 0.034 Uiso calc U . R 1.0 . .
C C15 0.3396(2) 0.1006(4) 0.15369(15) 0.0335(8) Uani d . . . 1.0 . .
H H15A 0.303 0.1714 0.1535 0.04 Uiso calc U . R 1.0 . .
H H15B 0.3118 0.0313 0.1273 0.04 Uiso calc U . R 1.0 . .
C C16 0.4078(2) 0.1530(4) 0.13745(14) 0.0314(8) Uani d . . . 1.0 . .
H H16A 0.4061 0.2493 0.1353 0.038 Uiso calc U . R 1.0 . .
H H16B 0.4059 0.118 0.1004 0.038 Uiso calc U . R 1.0 . .
C C17 0.4826(2) 0.1068(4) 0.18459(14) 0.0297(8) Uani d . . . 1.0 . .
H H17 0.4986 0.1785 0.2131 0.036 Uiso calc U . R 1.0 . .
C C18 0.4451(2) -0.1314(4) 0.17598(15) 0.0335(8) Uani d . . . 1.0 . .
H H18A 0.4957 -0.169 0.1807 0.05 Uiso calc U . R 1.0 . .
H H18B 0.4194 -0.1085 0.1363 0.05 Uiso calc U . R 1.0 . .
H H18C 0.4138 -0.1952 0.1876 0.05 Uiso calc U . R 1.0 . .
C C19 0.3369(2) -0.3297(4) 0.29345(16) 0.0345(8) Uani d . . . 1.0 . .
H H19A 0.3007 -0.3875 0.3028 0.052 Uiso calc U . R 1.0 . .
H H19B 0.3889 -0.3662 0.3086 0.052 Uiso calc U . R 1.0 . .
H H19C 0.3221 -0.3215 0.2524 0.052 Uiso calc U . R 1.0 . .
C C20 0.5496(2) 0.0847(4) 0.16186(14) 0.0314(8) Uani d . . . 1.0 . .
H H20 0.5319 0.0198 0.1305 0.038 Uiso calc U . R 1.0 . .
C C21 0.6219(2) 0.0299(4) 0.20594(16) 0.0359(8) Uani d . . . 1.0 . .
H H21A 0.6357 0.084 0.24 0.054 Uiso calc U . R 1.0 . .
H H21B 0.6643 0.0301 0.1908 0.054 Uiso calc U . R 1.0 . .
H H21C 0.6121 -0.0595 0.2154 0.054 Uiso calc U . R 1.0 . .
C C22 0.5689(2) 0.2116(4) 0.13711(15) 0.0352(8) Uani d . . . 1.0 . .
H H22A 0.5203 0.2547 0.1147 0.042 Uiso calc U . R 1.0 . .
H H22B 0.5962 0.2707 0.1685 0.042 Uiso calc U . R 1.0 . .
C C23 0.6182(3) 0.1932(5) 0.09987(18) 0.0464(10) Uani d . . . 1.0 . .
H H23A 0.668 0.1537 0.1225 0.056 Uiso calc U . R 1.0 A 1
H H23B 0.592 0.1319 0.069 0.056 Uiso calc U . R 1.0 A 1
C C24A 0.6335(3) 0.3199(5) 0.07456(18) 0.0499(11) Uani d . P D 0.823(9) B 1
H H24A 0.6676 0.375 0.1051 0.06 Uiso calc U P R 0.823(9) B 1
H H24B 0.5842 0.367 0.0579 0.06 Uiso calc U P R 0.823(9) B 1
C C25A 0.6712(3) 0.3015(7) 0.0287(2) 0.0510(16) Uani d . P D 0.823(9) B 1
H H25A 0.6391 0.2391 -0.0002 0.061 Uiso calc U P R 0.823(9) B 1
C C26A 0.7507(3) 0.2447(9) 0.0546(3) 0.078(3) Uani d . P D 0.823(9) B 1
H H26A 0.7812 0.3005 0.0857 0.117 Uiso calc U P R 0.823(9) B 1
H H26B 0.7757 0.2394 0.026 0.117 Uiso calc U P R 0.823(9) B 1
H H26C 0.7468 0.1572 0.069 0.117 Uiso calc U P R 0.823(9) B 1
C C27A 0.6726(4) 0.4333(8) -0.0001(3) 0.073(2) Uani d . P D 0.823(9) B 1
H H27A 0.7034 0.4957 0.0279 0.11 Uiso calc U P R 0.823(9) B 1
H H27B 0.6199 0.4663 -0.0166 0.11 Uiso calc U P R 0.823(9) B 1
H H27C 0.6953 0.4218 -0.0298 0.11 Uiso calc U P R 0.823(9) B 1
C C24B 0.6335(3) 0.3199(5) 0.07456(18) 0.0499(11) Uani d . P D 0.177(9) B 2
H H24C 0.6326 0.3903 0.1012 0.06 Uiso calc U P R 0.177(9) B 2
H H24D 0.5893 0.3351 0.0397 0.06 Uiso calc U P R 0.177(9) B 2
C C25B 0.7119(15) 0.340(3) 0.0583(12) 0.061(9) Uiso d . P D 0.177(9) B 2
H H25B 0.7563 0.2974 0.0876 0.073 Uiso calc U P R 0.177(9) B 2
C C26B 0.7349(17) 0.475(3) 0.0470(13) 0.067(9) Uiso d . P D 0.177(9) B 2
H H26D 0.7499 0.5261 0.0819 0.1 Uiso calc U P R 0.177(9) B 2
H H26E 0.7784 0.4698 0.033 0.1 Uiso calc U P R 0.177(9) B 2
H H26F 0.6913 0.5176 0.0186 0.1 Uiso calc U P R 0.177(9) B 2
C C27B 0.688(2) 0.257(4) 0.0033(15) 0.104(15) Uiso d . P D 0.177(9) B 2
H H27D 0.6729 0.1692 0.0116 0.157 Uiso calc U P R 0.177(9) B 2
H H27E 0.6439 0.298 -0.0252 0.157 Uiso calc U P R 0.177(9) B 2
H H27F 0.7309 0.2503 -0.0108 0.157 Uiso calc U P R 0.177(9) B 2
C C28 0.1491(2) -0.2708(4) 0.43818(15) 0.0362(9) Uani d . . . 1.0 . .
C C29 0.1100(2) -0.3647(5) 0.46467(18) 0.0451(10) Uani d . . . 1.0 . .
H H29A 0.148 -0.4297 0.4865 0.054 Uiso calc U . R 1.0 . .
H H29B 0.0697 -0.4116 0.4347 0.054 Uiso calc U . R 1.0 . .
C C30 0.0733(2) -0.2985(5) 0.50383(18) 0.0477(10) Uani d . . . 1.0 . .
H H30A 0.1129 -0.2891 0.5416 0.057 Uiso calc U . R 1.0 . .
H H30B 0.0567 -0.2099 0.4893 0.057 Uiso calc U . R 1.0 . .
C C31 0.0052(3) -0.3704(5) 0.50994(19) 0.0470(10) Uani d . . . 1.0 . .
H H31A 0.0219 -0.4579 0.5259 0.056 Uiso calc U . R 1.0 . .
H H31B -0.0341 -0.3822 0.4722 0.056 Uiso calc U . R 1.0 . .
C C32 -0.0311(3) -0.2975(5) 0.54816(18) 0.0467(10) Uani d . . . 1.0 . .
H H32A 0.0019 -0.3066 0.5881 0.056 Uiso calc U . R 1.0 . .
H H32B -0.0358 -0.2036 0.5385 0.056 Uiso calc U . R 1.0 . .
C C33 -0.1078(2) -0.3536(5) 0.53967(17) 0.0441(10) Uani d . . . 1.0 . .
H H33A -0.1417 -0.3382 0.5004 0.053 Uiso calc U . R 1.0 . .
H H33B -0.1032 -0.4489 0.5461 0.053 Uiso calc U . R 1.0 . .
C C34 -0.2138(2) -0.3323(4) 0.57051(16) 0.0382(9) Uani d . . . 1.0 . .
C C35 -0.2473(2) -0.2757(4) 0.61121(16) 0.0370(9) Uani d . . . 1.0 . .
C C36 -0.3250(2) -0.3005(4) 0.60139(17) 0.0381(9) Uani d . . . 1.0 . .
H H36 -0.3534 -0.3512 0.5697 0.046 Uiso calc U . R 1.0 . .
C C37 -0.3608(2) -0.2524(4) 0.63707(17) 0.0398(9) Uani d . . . 1.0 . .
H H37 -0.414 -0.2686 0.6297 0.048 Uiso calc U . R 1.0 . .
C C38 -0.3196(2) -0.1810(4) 0.68343(16) 0.0373(8) Uani d U . . 1.0 . .
C C39 -0.2419(2) -0.1536(4) 0.69374(16) 0.0407(9) Uani d . . . 1.0 . .
H H39 -0.2138 -0.1026 0.7255 0.049 Uiso calc U . R 1.0 . .
C C40 -0.2057(2) -0.2011(4) 0.65743(16) 0.0396(9) Uani d . . . 1.0 . .
H H40 -0.1529 -0.1827 0.6642 0.047 Uiso calc U . R 1.0 . .
C C41 -0.3656(2) -0.0555(4) 0.80014(16) 0.0374(9) Uani d . . . 1.0 . .
C C42 -0.4448(2) -0.0369(4) 0.78188(16) 0.0406(9) Uani d . . . 1.0 . .
H H42 -0.4749 -0.06 0.7444 0.049 Uiso calc U . R 1.0 . .
C C43 -0.4804(2) 0.0152(4) 0.81769(16) 0.0390(9) Uani d . . . 1.0 . .
H H43 -0.5347 0.0264 0.8051 0.047 Uiso calc U . R 1.0 . .
C C44 -0.4361(2) 0.0506(4) 0.87202(16) 0.0402(9) Uani d . . . 1.0 . .
C C45 -0.3570(2) 0.0312(4) 0.88991(17) 0.0420(9) Uani d . . . 1.0 . .
H H45 -0.3265 0.0551 0.9272 0.05 Uiso calc U . R 1.0 . .
C C46 -0.3224(2) -0.0217(4) 0.85469(16) 0.0391(9) Uani d . . . 1.0 . .
H H46 -0.2684 -0.0352 0.8678 0.047 Uiso calc U . R 1.0 . .
O O5A -0.46399(17) 0.1059(3) 0.91063(12) 0.0494(7) Uani d . P D 0.664(10) C 1
C C47A -0.5383(4) 0.1504(7) 0.8983(3) 0.0348(16) Uani d . P D 0.664(10) C 1
H H47A -0.5744 0.0758 0.8901 0.042 Uiso calc U P R 0.664(10) C 1
H H47B -0.5522 0.2069 0.8644 0.042 Uiso calc U P R 0.664(10) C 1
C C48A -0.5446(3) 0.2262(7) 0.9476(2) 0.0360(17) Uani d . P D 0.664(10) C 1
H H48A -0.5045 0.2947 0.9579 0.043 Uiso calc U P R 0.664(10) C 1
H H48B -0.5348 0.167 0.9803 0.043 Uiso calc U P R 0.664(10) C 1
C C49A -0.6224(4) 0.2891(7) 0.9356(2) 0.0400(18) Uani d . P D 0.664(10) C 1
H H49A -0.6627 0.2208 0.9257 0.048 Uiso calc U P R 0.664(10) C 1
H H49B -0.6325 0.3483 0.9029 0.048 Uiso calc U P R 0.664(10) C 1
C C50A -0.6269(5) 0.3663(8) 0.9864(3) 0.0476(18) Uani d . P D 0.664(10) C 1
H H50A -0.6228 0.3063 1.0176 0.071 Uiso calc U P R 0.664(10) C 1
H H50B -0.6762 0.4125 0.976 0.071 Uiso calc U P R 0.664(10) C 1
H H50C -0.5846 0.4294 0.9982 0.071 Uiso calc U P R 0.664(10) C 1
O O5B -0.46399(17) 0.1059(3) 0.91063(12) 0.0494(7) Uani d . P D 0.336(10) C 2
C C47B -0.5564(7) 0.1032(17) 0.8851(6) 0.038(4) Uiso d . P D 0.336(10) C 2
H H47C -0.5754 0.158 0.8508 0.045 Uiso calc U P R 0.336(10) C 2
H H47D -0.5755 0.0132 0.8755 0.045 Uiso calc U P R 0.336(10) C 2
C C48B -0.5823(8) 0.1579(13) 0.9320(5) 0.046(4) Uiso d . P D 0.336(10) C 2
H H48C -0.6384 0.1439 0.9219 0.055 Uiso calc U P R 0.336(10) C 2
H H48D -0.5565 0.1083 0.967 0.055 Uiso calc U P R 0.336(10) C 2
C C49B -0.5654(9) 0.3007(14) 0.9436(5) 0.040(4) Uiso d . P D 0.336(10) C 2
H H49C -0.5919 0.351 0.909 0.048 Uiso calc U P R 0.336(10) C 2
H H49D -0.5094 0.3154 0.9534 0.048 Uiso calc U P R 0.336(10) C 2
C C50B -0.5914(11) 0.3504(19) 0.9917(7) 0.057(5) Uiso d . P D 0.336(10) C 2
H H50D -0.6471 0.3383 0.9816 0.086 Uiso calc U P R 0.336(10) C 2
H H50E -0.5789 0.4432 0.998 0.086 Uiso calc U P R 0.336(10) C 2
H H50F -0.5648 0.3015 1.0261 0.086 Uiso calc U P R 0.336(10) C 2
O O6 0.44187(14) -0.0984(3) 0.54275(10) 0.0305(5) Uani d . . . 1.0 . .
O O7 0.46915(15) 0.1002(3) 0.51708(12) 0.0388(6) Uani d . . . 1.0 . .
O O8 0.77915(13) -0.0573(3) 0.38037(11) 0.0344(6) Uani d . . . 1.0 . .
O O9 0.87990(15) -0.1898(3) 0.41792(12) 0.0471(7) Uani d . . . 1.0 . .
C C51 0.2644(2) -0.0966(4) 0.58366(14) 0.0347(8) Uani d . . . 1.0 . .
H H51A 0.2245 -0.1645 0.5783 0.042 Uiso calc U . R 1.0 . .
H H51B 0.2389 -0.0178 0.5631 0.042 Uiso calc U . R 1.0 . .
C C52 0.3235(2) -0.1447(4) 0.55746(15) 0.0343(8) Uani d . . . 1.0 . .
H H52A 0.3466 -0.2275 0.5755 0.041 Uiso calc U . R 1.0 . .
H H52B 0.2977 -0.1611 0.5167 0.041 Uiso calc U . R 1.0 . .
C C53 0.3856(2) -0.0434(4) 0.56566(14) 0.0287(7) Uani d . . . 1.0 . .
H H53 0.3632 0.0384 0.5451 0.034 Uiso calc U . R 1.0 . .
C C54 0.4247(2) -0.0151(4) 0.62733(15) 0.0307(8) Uani d . . . 1.0 . .
H H54A 0.4626 0.0558 0.6316 0.037 Uiso calc U . R 1.0 . .
H H54B 0.4529 -0.0936 0.6461 0.037 Uiso calc U . R 1.0 . .
C C55 0.36796(19) 0.0244(4) 0.65589(14) 0.0273(7) Uani d . . . 1.0 . .
C C56 0.37909(19) 0.1327(4) 0.68648(15) 0.0299(8) Uani d . . . 1.0 . .
H H56 0.4225 0.1845 0.6882 0.036 Uiso calc U . R 1.0 . .
C C57 0.32889(19) 0.1797(4) 0.71841(15) 0.0303(8) Uani d . . . 1.0 . .
H H57A 0.3012 0.259 0.6999 0.036 Uiso calc U . R 1.0 . .
H H57B 0.3616 0.2038 0.7571 0.036 Uiso calc U . R 1.0 . .
C C58 0.27013(18) 0.0774(4) 0.72167(14) 0.0259(7) Uani d . . . 1.0 . .
H H58 0.2965 0.0118 0.7512 0.031 Uiso calc U . R 1.0 . .
C C59 0.23619(19) 0.0077(4) 0.66481(14) 0.0276(7) Uani d . . . 1.0 . .
H H59 0.2152 0.0778 0.6362 0.033 Uiso calc U . R 1.0 . .
C C60 0.29844(19) -0.0639(4) 0.64699(14) 0.0272(7) Uani d . . . 1.0 . .
C C61 0.1672(2) -0.0783(4) 0.66310(16) 0.0393(9) Uani d . . . 1.0 . .
H H61A 0.1428 -0.1113 0.6242 0.047 Uiso calc U . R 1.0 . .
H H61B 0.1862 -0.1544 0.688 0.047 Uiso calc U . R 1.0 . .
C C62 0.1060(2) -0.0076(5) 0.68140(16) 0.0408(10) Uani d . . . 1.0 . .
H H62A 0.0822 0.0621 0.6539 0.049 Uiso calc U . R 1.0 . .
H H62B 0.0651 -0.0701 0.6814 0.049 Uiso calc U . R 1.0 . .
C C63 0.1408(2) 0.0520(4) 0.74026(15) 0.0316(8) Uani d . . . 1.0 . .
C C64 0.20625(19) 0.1423(4) 0.73759(14) 0.0290(8) Uani d . . . 1.0 . .
H H64 0.1817 0.2059 0.7067 0.035 Uiso calc U . R 1.0 . .
C C65 0.2281(2) 0.2207(4) 0.79229(16) 0.0372(9) Uani d . . . 1.0 . .
H H65A 0.2507 0.3059 0.788 0.045 Uiso calc U . R 1.0 . .
H H65B 0.2652 0.1723 0.8238 0.045 Uiso calc U . R 1.0 . .
C C66 0.1506(2) 0.2387(4) 0.80223(17) 0.0408(9) Uani d . . . 1.0 . .
H H66A 0.1553 0.2114 0.8409 0.049 Uiso calc U . R 1.0 . .
H H66B 0.1347 0.3314 0.7974 0.049 Uiso calc U . R 1.0 . .
C C67 0.0910(2) 0.1534(4) 0.75855(16) 0.0363(9) Uani d . . . 1.0 . .
H H67 0.0659 0.21 0.725 0.044 Uiso calc U . R 1.0 . .
C C68 0.1695(2) -0.0531(4) 0.78550(17) 0.0399(9) Uani d . . . 1.0 . .
H H68A 0.1271 -0.1123 0.7838 0.06 Uiso calc U . R 1.0 . .
H H68B 0.1885 -0.012 0.8228 0.06 Uiso calc U . R 1.0 . .
H H68C 0.2112 -0.1024 0.779 0.06 Uiso calc U . R 1.0 . .
C C69 0.3256(2) -0.1911(4) 0.68096(16) 0.0378(9) Uani d . . . 1.0 . .
H H69A 0.3712 -0.2247 0.6738 0.057 Uiso calc U . R 1.0 . .
H H69B 0.2843 -0.2561 0.6693 0.057 Uiso calc U . R 1.0 . .
H H69C 0.3384 -0.173 0.7213 0.057 Uiso calc U . R 1.0 . .
C C70 0.0268(2) 0.1063(5) 0.78042(17) 0.0416(9) Uani d . . . 1.0 . .
H H70 0.0513 0.053 0.8151 0.05 Uiso calc U . R 1.0 . .
C C71 -0.0331(2) 0.0207(6) 0.73760(19) 0.0546(12) Uani d . . . 1.0 . .
H H71A -0.0765 0.0048 0.7509 0.082 Uiso calc U . R 1.0 . .
H H71B -0.0095 -0.0626 0.7335 0.082 Uiso calc U . R 1.0 . .
H H71C -0.0515 0.0652 0.7011 0.082 Uiso calc U . R 1.0 . .
C C72 -0.0117(2) 0.2252(5) 0.79723(18) 0.0466(10) Uani d . . . 1.0 . .
H H72A 0.0291 0.283 0.8213 0.056 Uiso calc U . R 1.0 . .
H H72B -0.0399 0.2744 0.7626 0.056 Uiso calc U . R 1.0 . .
C C73 -0.0676(3) 0.1940(6) 0.8286(2) 0.0663(14) Uani d . . . 1.0 . .
H H73A -0.1172 0.1647 0.8013 0.08 Uiso calc U . R 1.0 D 1
H H73B -0.0464 0.122 0.8555 0.08 Uiso calc U . R 1.0 D 1
C C74A -0.0812(2) 0.3118(5) 0.86043(18) 0.0503(11) Uani d . P D 0.651(13) E 1
H H74A -0.0935 0.387 0.8343 0.06 Uiso calc U P R 0.651(13) E 1
H H74B -0.0325 0.3323 0.891 0.06 Uiso calc U P R 0.651(13) E 1
C C75A -0.1449(5) 0.2989(8) 0.8864(3) 0.050(2) Uani d . P D 0.651(13) E 1
H H75A -0.1951 0.2912 0.8548 0.06 Uiso calc U P R 0.651(13) E 1
C C76A -0.1339(5) 0.1759(8) 0.9216(3) 0.056(2) Uani d . P D 0.651(13) E 1
H H76A -0.1355 0.0999 0.8977 0.084 Uiso calc U P R 0.651(13) E 1
H H76B -0.1751 0.1692 0.9379 0.084 Uiso calc U P R 0.651(13) E 1
H H76C -0.084 0.1792 0.952 0.084 Uiso calc U P R 0.651(13) E 1
C C77A -0.1485(7) 0.4207(12) 0.9199(5) 0.059(3) Uani d . P D 0.651(13) E 1
H H77A -0.1932 0.4156 0.9326 0.088 Uiso calc U P R 0.651(13) E 1
H H77B -0.1532 0.4978 0.896 0.088 Uiso calc U P R 0.651(13) E 1
H H77C -0.1014 0.4273 0.9528 0.088 Uiso calc U P R 0.651(13) E 1
C C74B -0.0812(2) 0.3118(5) 0.86043(18) 0.0503(11) Uani d . P D 0.349(13) E 2
H H74C -0.121 0.3659 0.8332 0.06 Uiso calc U P R 0.349(13) E 2
H H74F -0.0331 0.3636 0.8723 0.06 Uiso calc U P R 0.349(13) E 2
C C75B -0.1058(11) 0.2937(18) 0.9130(8) 0.073(6) Uiso d . P D 0.349(13) E 2
H H75B -0.0647 0.2467 0.9433 0.088 Uiso calc U P R 0.349(13) E 2
C C76B -0.1805(11) 0.214(2) 0.8946(8) 0.077(6) Uiso d . P D 0.349(13) E 2
H H76D -0.2118 0.2382 0.8561 0.115 Uiso calc U P R 0.349(13) E 2
H H76E -0.2094 0.2315 0.9201 0.115 Uiso calc U P R 0.349(13) E 2
H H76F -0.1681 0.1208 0.8958 0.115 Uiso calc U P R 0.349(13) E 2
C C77B -0.1238(13) 0.424(2) 0.9351(10) 0.059(3) Uani d . P D 0.349(13) E 2
H H77D -0.0772 0.4782 0.9473 0.088 Uiso calc U P R 0.349(13) E 2
H H77E -0.1641 0.4694 0.9051 0.088 Uiso calc U P R 0.349(13) E 2
H H77F -0.1416 0.4092 0.9671 0.088 Uiso calc U P R 0.349(13) E 2
C C78 0.4810(2) -0.0147(4) 0.52141(14) 0.0282(8) Uani d . . . 1.0 . .
C C79 0.5431(2) -0.0849(4) 0.50697(15) 0.0304(8) Uani d . . . 1.0 . .
H H79A 0.5243 -0.1734 0.4936 0.036 Uiso calc U . R 1.0 . .
H H79B 0.588 -0.0949 0.5419 0.036 Uiso calc U . R 1.0 . .
C C80 0.57004(19) -0.0203(4) 0.46255(15) 0.0301(8) Uani d . . . 1.0 . .
H H80A 0.5842 0.0716 0.473 0.036 Uiso calc U . R 1.0 . .
H H80B 0.5282 -0.0215 0.4256 0.036 Uiso calc U . R 1.0 . .
C C81 0.6398(2) -0.0947(4) 0.45858(16) 0.0355(8) Uani d . . . 1.0 . .
H H81A 0.6797 -0.0971 0.4964 0.043 Uiso calc U . R 1.0 . .
H H81B 0.6242 -0.1857 0.4474 0.043 Uiso calc U . R 1.0 . .
C C82 0.6752(2) -0.0373(4) 0.41711(16) 0.0342(8) Uani d . . . 1.0 . .
H H82A 0.6368 -0.0383 0.3786 0.041 Uiso calc U . R 1.0 . .
H H82B 0.6904 0.0542 0.4274 0.041 Uiso calc U . R 1.0 . .
C C83 0.7447(2) -0.1161(4) 0.41832(15) 0.0324(8) Uani d . . . 1.0 . .
H H83A 0.7823 -0.1179 0.4571 0.039 Uiso calc U . R 1.0 . .
H H83B 0.7292 -0.2068 0.4065 0.039 Uiso calc U . R 1.0 . .
C C84A 0.8484(2) -0.1049(4) 0.38484(16) 0.0327(8) Uani d . . . 1.0 . .
C C85A 0.8826(2) -0.0422(4) 0.34572(16) 0.0338(8) Uani d . . . 1.0 . .
C C86A 0.8416(2) 0.0363(4) 0.30068(16) 0.0368(9) Uani d . . . 1.0 . .
H H86A 0.7887 0.0538 0.294 0.044 Uiso calc U . R 1.0 . .
C C87A 0.8777(2) 0.0890(4) 0.26543(17) 0.0398(9) Uani d . . . 1.0 . .
H H87A 0.8493 0.1402 0.2339 0.048 Uiso calc U . R 1.0 . .
C C88A 0.9561(2) 0.0665(4) 0.27654(17) 0.0382(9) Uani d . . . 1.0 . .
C C89A 0.9971(2) -0.0090(4) 0.32185(17) 0.0401(9) Uani d . . . 1.0 . .
H H89A 1.0507 -0.0223 0.3297 0.048 Uiso calc U . R 1.0 . .
C C90A 0.9607(2) -0.0657(4) 0.35594(16) 0.0367(9) Uani d . . . 1.0 . .
H H90A 0.9888 -0.1205 0.3863 0.044 Uiso calc U . R 1.0 . .
N N3A 1.00004(18) 0.1179(4) 0.24370(14) 0.0418(8) Uani d . P D 0.8 F 1
N N4A 0.9609(3) 0.1773(7) 0.2001(2) 0.0386(12) Uani d . P D 0.8 F 1
C C91A 1.0055(4) 0.2259(5) 0.1676(3) 0.0388(12) Uani d . P D 0.8 F 1
C C92A 0.9668(3) 0.2753(5) 0.1159(2) 0.0543(17) Uani d . P D 0.8 F 1
H H92A 0.9122 0.2774 0.1035 0.065 Uiso calc U P R 0.8 F 1
C C93A 1.0038(3) 0.3224(6) 0.0805(2) 0.0586(19) Uani d . P D 0.8 F 1
H H93A 0.9755 0.3578 0.0446 0.07 Uiso calc U P R 0.8 F 1
C C94A 1.0843(4) 0.3168(8) 0.0989(3) 0.0479(17) Uani d U P D 0.8 F 1
C C95A 1.1257(5) 0.2682(10) 0.1539(3) 0.0417(16) Uani d . P D 0.8 F 1
H H95A 1.1803 0.2685 0.1674 0.05 Uiso calc U P R 0.8 F 1
C C96A 1.0864(5) 0.2214(10) 0.1872(4) 0.0424(13) Uani d U P D 0.8 F 1
H H96A 1.1135 0.1861 0.2233 0.051 Uiso calc U P R 0.8 F 1
O O10A 1.1288(2) 0.3519(5) 0.06705(15) 0.0524(11) Uani d . P D 0.8 F 1
C C97A 1.0888(4) 0.3816(9) 0.0079(2) 0.074(2) Uani d . P D 0.8 F 1
H H97A 1.0663 0.4702 0.0039 0.089 Uiso calc U P R 0.8 F 1
H H97B 1.0468 0.3182 -0.0086 0.089 Uiso calc U P R 0.8 F 1
C C98A 1.1491(5) 0.3732(10) -0.0225(3) 0.076(2) Uani d . P D 0.8 F 1
H H98A 1.1246 0.3999 -0.0623 0.091 Uiso calc U P R 0.8 F 1
H H98B 1.1914 0.4351 -0.0046 0.091 Uiso calc U P R 0.8 F 1
C C99A 1.1823(4) 0.2383(9) -0.0208(3) 0.076(2) Uani d . P D 0.8 F 1
H H99A 1.2107 0.2159 0.019 0.091 Uiso calc U P R 0.8 F 1
H H99B 1.2202 0.2406 -0.0408 0.091 Uiso calc U P R 0.8 F 1
C C9TA 1.1254(4) 0.1304(10) -0.0461(4) 0.091(2) Uani d . P D 0.8 F 1
H H9TA 1.1532 0.0515 -0.0499 0.136 Uiso calc U P R 0.8 F 1
H H9TB 1.0909 0.1573 -0.0834 0.136 Uiso calc U P R 0.8 F 1
H H9TC 1.0952 0.1124 -0.0215 0.136 Uiso calc U P R 0.8 F 1
N N3B 1.00004(18) 0.1179(4) 0.24370(14) 0.0418(8) Uani d . P D 0.2 F 2
N N4B 0.9625(16) 0.1389(14) 0.1953(8) 0.043(9) Uiso d . P D 0.2 F 2
C C91B 1.0087(18) 0.1917(17) 0.1639(11) 0.0388(12) Uani d . P D 0.2 F 2
C C92B 0.9697(16) 0.201(2) 0.1083(11) 0.068(6) Uiso d U P D 0.2 F 2
H H92B 0.9176 0.1734 0.0954 0.082 Uiso calc U P R 0.2 F 2
C C93B 0.9990(18) 0.247(3) 0.0697(14) 0.112(16) Uiso d . P D 0.2 F 2
H H93B 0.9673 0.2508 0.0312 0.135 Uiso calc U P R 0.2 F 2
C C94B 1.0730(18) 0.288(3) 0.0850(12) 0.069(14) Uiso d . P D 0.2 F 2
C C95B 1.117(2) 0.281(5) 0.1432(13) 0.0417(16) Uani d . P D 0.2 F 2
H H95B 1.169 0.3104 0.1557 0.05 Uiso calc U P R 0.2 F 2
C C96B 1.086(2) 0.233(4) 0.1823(15) 0.0424(13) Uani d . P D 0.2 F 2
H H96B 1.1161 0.2285 0.2211 0.051 Uiso calc U P R 0.2 F 2
O O10B 1.0917(14) 0.326(3) 0.0389(11) 0.094(6) Uiso d U P D 0.2 F 2
C C97B 1.144(3) 0.258(4) 0.0194(19) 0.147(18) Uiso d . P D 0.2 F 2
H H97C 1.1167 0.1925 -0.0092 0.177 Uiso calc U P R 0.2 F 2
H H97D 1.1828 0.2125 0.051 0.177 Uiso calc U P R 0.2 F 2
C C98B 1.184(2) 0.362(5) -0.0072(16) 0.113(19) Uiso d . P D 0.2 F 2
H H98C 1.2019 0.4329 0.0207 0.136 Uiso calc U P R 0.2 F 2
H H98D 1.2301 0.3205 -0.0111 0.136 Uiso calc U P R 0.2 F 2
C C99B 1.141(2) 0.424(5) -0.0627(17) 0.128(15) Uiso d . P D 0.2 F 2
H H99C 1.1085 0.3561 -0.0875 0.154 Uiso calc U P R 0.2 F 2
H H99D 1.1051 0.4895 -0.0561 0.154 Uiso calc U P R 0.2 F 2
C C9TB 1.186(2) 0.489(4) -0.0939(15) 0.102(11) Uiso d . P D 0.2 F 2
H H9T1 1.1504 0.525 -0.1292 0.154 Uiso calc U P R 0.2 F 2
H H9T2 1.2164 0.5591 -0.0708 0.154 Uiso calc U P R 0.2 F 2
H H9T3 1.2197 0.4251 -0.1024 0.154 Uiso calc U P R 0.2 F 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C28 . 1.346(4) ?
O1 C3 . 1.467(4) ?
O2 C28 . 1.208(5) ?
O3 C34 . 1.342(5) ?
O3 C33 . 1.455(5) ?
O4 C34 . 1.208(5) ?
N1 N2 . 1.226(5) ?
N1 C38 . 1.454(5) ?
N2 C41 . 1.457(5) ?
C1 C2 . 1.524(5) ?
C1 C10 . 1.553(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.508(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.519(5) ?
C3 H3 . 1.0 ?
C4 C5 . 1.511(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.331(5) ?
C5 C10 . 1.534(5) ?
C6 C7 . 1.508(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.528(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C14 . 1.521(5) ?
C8 C9 . 1.543(5) ?
C8 H8 . 1.0 ?
C9 C11 . 1.541(5) ?
C9 C10 . 1.555(5) ?
C9 H9 . 1.0 ?
C10 C19 . 1.537(5) ?
C11 C12 . 1.523(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.532(5) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.543(5) ?
C13 C17 . 1.545(5) ?
C13 C14 . 1.549(5) ?
C14 C15 . 1.523(5) ?
C14 H14 . 1.0 ?
C15 C16 . 1.545(5) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.561(5) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C20 . 1.543(5) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.527(5) ?
C20 C22 . 1.537(5) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.522(5) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24A . 1.516(6) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24A C25A . 1.546(6) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C26A . 1.508(9) ?
C25A C27A . 1.538(9) ?
C25A H25A . 1.0 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C25B C26B . 1.50(2) ?
C25B C27B . 1.56(3) ?
C25B H25B . 1.0 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28 C29 . 1.488(6) ?
C29 C30 . 1.530(6) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.510(6) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.538(6) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.476(6) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.482(5) ?
C35 C40 . 1.389(6) ?
C35 C36 . 1.393(6) ?
C36 C37 . 1.374(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.372(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.398(6) ?
C39 C40 . 1.388(6) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C46 . 1.381(6) ?
C41 C42 . 1.390(6) ?
C42 C43 . 1.389(6) ?
C42 H42 . 0.95 ?
C43 C44 . 1.386(6) ?
C43 H43 . 0.95 ?
C44 O5A . 1.366(5) ?
C44 C45 . 1.390(6) ?
C45 C46 . 1.367(5) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
O5A C47A . 1.379(7) ?
C47A C48A . 1.503(9) ?
C47A H47A . 0.99 ?
C47A H47B . 0.99 ?
C48A C49A . 1.509(8) ?
C48A H48A . 0.99 ?
C48A H48B . 0.99 ?
C49A C50A . 1.531(9) ?
C49A H49A . 0.99 ?
C49A H49B . 0.99 ?
C50A H50A . 0.98 ?
C50A H50B . 0.98 ?
C50A H50C . 0.98 ?
C47B C48B . 1.521(16) ?
C47B H47C . 0.99 ?
C47B H47D . 0.99 ?
C48B C49B . 1.506(16) ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?
C49B C50B . 1.532(17) ?
C49B H49C . 0.99 ?
C49B H49D . 0.99 ?
C50B H50D . 0.98 ?
C50B H50E . 0.98 ?
C50B H50F . 0.98 ?
O6 C78 . 1.345(4) ?
O6 C53 . 1.460(4) ?
O7 C78 . 1.197(4) ?
O8 C84A . 1.337(4) ?
O8 C83 . 1.446(4) ?
O9 C84A . 1.211(5) ?
C51 C52 . 1.533(5) ?
C51 C60 . 1.542(5) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.510(5) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.505(5) ?
C53 H53 . 1.0 ?
C54 C55 . 1.510(5) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C56 . 1.328(5) ?
C55 C60 . 1.524(5) ?
C56 C57 . 1.496(5) ?
C56 H56 . 0.95 ?
C57 C58 . 1.531(5) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 C64 . 1.520(5) ?
C58 C59 . 1.533(5) ?
C58 H58 . 1.0 ?
C59 C61 . 1.538(5) ?
C59 C60 . 1.551(5) ?
C59 H59 . 1.0 ?
C60 C69 . 1.549(5) ?
C61 C62 . 1.537(5) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 C63 . 1.531(5) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C68 . 1.528(5) ?
C63 C64 . 1.541(5) ?
C63 C67 . 1.558(5) ?
C64 C65 . 1.528(5) ?
C64 H64 . 1.0 ?
C65 C66 . 1.543(5) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C67 . 1.541(6) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 C70 . 1.541(5) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C71 . 1.535(6) ?
C70 C72 . 1.541(6) ?
C70 H70 . 1.0 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 C73 . 1.529(6) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 C74A . 1.517(7) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74A C75A . 1.532(7) ?
C74A H74A . 0.99 ?
C74A H74B . 0.99 ?
C75A C76A . 1.516(10) ?
C75A C77A . 1.522(11) ?
C75A H75A . 1.0 ?
C76A H76A . 0.98 ?
C76A H76B . 0.98 ?
C76A H76C . 0.98 ?
C77A H77A . 0.98 ?
C77A H77B . 0.98 ?
C77A H77C . 0.98 ?
C75B C77B . 1.53(2) ?
C75B C76B . 1.54(2) ?
C75B H75B . 1.0 ?
C76B H76D . 0.98 ?
C76B H76E . 0.98 ?
C76B H76F . 0.98 ?
C77B H77D . 0.98 ?
C77B H77E . 0.98 ?
C77B H77F . 0.98 ?
C78 C79 . 1.497(5) ?
C79 C80 . 1.521(5) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 C81 . 1.528(5) ?
C80 H80A . 0.99 ?
C80 H80B . 0.99 ?
C81 C82 . 1.523(5) ?
C81 H81A . 0.99 ?
C81 H81B . 0.99 ?
C82 C83 . 1.508(5) ?
C82 H82A . 0.99 ?
C82 H82B . 0.99 ?
C83 H83A . 0.99 ?
C83 H83B . 0.99 ?
C84A C85A . 1.483(5) ?
C85A C86A . 1.390(5) ?
C85A C90A . 1.397(5) ?
C86A C87A . 1.387(5) ?
C86A H86A . 0.95 ?
C87A C88A . 1.397(5) ?
C87A H87A . 0.95 ?
C88A C89A . 1.377(6) ?
C88A N3A . 1.439(5) ?
C89A C90A . 1.384(5) ?
C89A H89A . 0.95 ?
C90A H90A . 0.95 ?
N3A N4A . 1.251(6) ?
N4A C91A . 1.432(7) ?
C91A C92A . 1.355(8) ?
C91A C96A . 1.406(8) ?
C92A C93A . 1.380(7) ?
C92A H92A . 0.95 ?
C93A C94A . 1.400(8) ?
C93A H93A . 0.95 ?
C94A O10A . 1.374(6) ?
C94A C95A . 1.429(8) ?
C95A C96A . 1.365(8) ?
C95A H95A . 0.95 ?
C96A H96A . 0.95 ?
O10A C97A . 1.456(6) ?
C97A C98A . 1.550(9) ?
C97A H97A . 0.99 ?
C97A H97B . 0.99 ?
C98A C99A . 1.509(13) ?
C98A H98A . 0.99 ?
C98A H98B . 0.99 ?
C99A C9TA . 1.512(11) ?
C99A H99A . 0.99 ?
C99A H99B . 0.99 ?
C9TA H9TA . 0.98 ?
C9TA H9TB . 0.98 ?
C9TA H9TC . 0.98 ?
N4B C91B . 1.45(2) ?
C91B C92B . 1.35(2) ?
C91B C96B . 1.41(2) ?
C92B C93B . 1.35(2) ?
C92B H92B . 0.95 ?
C93B C94B . 1.36(2) ?
C93B H93B . 0.95 ?
C94B O10B . 1.37(2) ?
C94B C95B . 1.42(2) ?
C95B C96B . 1.39(2) ?
C95B H95B . 0.95 ?
C96B H96B . 0.95 ?
O10B C97B . 1.41(3) ?
C97B C98B . 1.57(3) ?
C97B H97C . 0.99 ?
C97B H97D . 0.99 ?
C98B C99B . 1.50(3) ?
C98B H98C . 0.99 ?
C98B H98D . 0.99 ?
C99B C9TB . 1.48(3) ?
C99B H99C . 0.99 ?
C99B H99D . 0.99 ?
C9TB H9T1 . 0.98 ?
C9TB H9T2 . 0.98 ?
C9TB H9T3 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28 O1 C3 . . 116.0(3) ?
C34 O3 C33 . . 113.9(3) ?
N2 N1 C38 . . 112.6(3) ?
N1 N2 C41 . . 112.1(3) ?
C2 C1 C10 . . 113.8(3) ?
C2 C1 H1A . . 108.8 ?
C10 C1 H1A . . 108.8 ?
C2 C1 H1B . . 108.8 ?
C10 C1 H1B . . 108.8 ?
H1A C1 H1B . . 107.7 ?
C3 C2 C1 . . 109.8(3) ?
C3 C2 H2A . . 109.7 ?
C1 C2 H2A . . 109.7 ?
C3 C2 H2B . . 109.7 ?
C1 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
O1 C3 C2 . . 107.1(3) ?
O1 C3 C4 . . 110.3(3) ?
C2 C3 C4 . . 110.9(3) ?
O1 C3 H3 . . 109.5 ?
C2 C3 H3 . . 109.5 ?
C4 C3 H3 . . 109.5 ?
C5 C4 C3 . . 111.3(3) ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4B . . 109.4 ?
C3 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C6 C5 C4 . . 121.1(3) ?
C6 C5 C10 . . 122.7(3) ?
C4 C5 C10 . . 116.2(3) ?
C5 C6 C7 . . 124.6(3) ?
C5 C6 H6 . . 117.7 ?
C7 C6 H6 . . 117.7 ?
C6 C7 C8 . . 112.9(3) ?
C6 C7 H7A . . 109.0 ?
C8 C7 H7A . . 109.0 ?
C6 C7 H7B . . 109.0 ?
C8 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C14 C8 C7 . . 111.1(3) ?
C14 C8 C9 . . 110.2(3) ?
C7 C8 C9 . . 109.0(3) ?
C14 C8 H8 . . 108.8 ?
C7 C8 H8 . . 108.8 ?
C9 C8 H8 . . 108.8 ?
C11 C9 C8 . . 111.6(3) ?
C11 C9 C10 . . 112.6(3) ?
C8 C9 C10 . . 112.0(3) ?
C11 C9 H9 . . 106.7 ?
C8 C9 H9 . . 106.7 ?
C10 C9 H9 . . 106.7 ?
C5 C10 C19 . . 108.7(3) ?
C5 C10 C1 . . 107.5(3) ?
C19 C10 C1 . . 109.3(3) ?
C5 C10 C9 . . 110.3(3) ?
C19 C10 C9 . . 112.0(3) ?
C1 C10 C9 . . 108.9(3) ?
C12 C11 C9 . . 113.9(3) ?
C12 C11 H11A . . 108.8 ?
C9 C11 H11A . . 108.8 ?
C12 C11 H11B . . 108.8 ?
C9 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C11 C12 C13 . . 111.6(3) ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12B . . 109.3 ?
C13 C12 H12B . . 109.3 ?
H12A C12 H12B . . 108.0 ?
C12 C13 C18 . . 110.7(3) ?
C12 C13 C17 . . 117.4(3) ?
C18 C13 C17 . . 110.1(3) ?
C12 C13 C14 . . 105.9(3) ?
C18 C13 C14 . . 111.9(3) ?
C17 C13 C14 . . 100.3(3) ?
C8 C14 C15 . . 118.4(3) ?
C8 C14 C13 . . 114.8(3) ?
C15 C14 C13 . . 104.0(3) ?
C8 C14 H14 . . 106.3 ?
C15 C14 H14 . . 106.3 ?
C13 C14 H14 . . 106.3 ?
C14 C15 C16 . . 104.3(3) ?
C14 C15 H15A . . 110.9 ?
C16 C15 H15A . . 110.9 ?
C14 C15 H15B . . 110.9 ?
C16 C15 H15B . . 110.9 ?
H15A C15 H15B . . 108.9 ?
C15 C16 C17 . . 106.5(3) ?
C15 C16 H16A . . 110.4 ?
C17 C16 H16A . . 110.4 ?
C15 C16 H16B . . 110.4 ?
C17 C16 H16B . . 110.4 ?
H16A C16 H16B . . 108.6 ?
C20 C17 C13 . . 119.0(3) ?
C20 C17 C16 . . 112.1(3) ?
C13 C17 C16 . . 103.7(3) ?
C20 C17 H17 . . 107.1 ?
C13 C17 H17 . . 107.1 ?
C16 C17 H17 . . 107.1 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C22 . . 110.0(3) ?
C21 C20 C17 . . 113.4(3) ?
C22 C20 C17 . . 110.5(3) ?
C21 C20 H20 . . 107.6 ?
C22 C20 H20 . . 107.6 ?
C17 C20 H20 . . 107.6 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C20 . . 114.4(3) ?
C23 C22 H22A . . 108.7 ?
C20 C22 H22A . . 108.7 ?
C23 C22 H22B . . 108.7 ?
C20 C22 H22B . . 108.7 ?
H22A C22 H22B . . 107.6 ?
C24A C23 C22 . . 112.8(4) ?
C24A C23 H23A . . 109.0 ?
C22 C23 H23A . . 109.0 ?
C24A C23 H23B . . 109.0 ?
C22 C23 H23B . . 109.0 ?
H23A C23 H23B . . 107.8 ?
C23 C24A C25A . . 113.8(4) ?
C23 C24A H24A . . 108.8 ?
C25A C24A H24A . . 108.8 ?
C23 C24A H24B . . 108.8 ?
C25A C24A H24B . . 108.8 ?
H24A C24A H24B . . 107.7 ?
C26A C25A C27A . . 112.1(5) ?
C26A C25A C24A . . 109.9(4) ?
C27A C25A C24A . . 109.1(5) ?
C26A C25A H25A . . 108.6 ?
C27A C25A H25A . . 108.6 ?
C24A C25A H25A . . 108.6 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C26B C25B C27B . . 111.(2) ?
C26B C25B H25B . . 109.4 ?
C27B C25B H25B . . 109.4 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
O2 C28 O1 . . 122.6(4) ?
O2 C28 C29 . . 123.9(3) ?
O1 C28 C29 . . 113.5(3) ?
C28 C29 C30 . . 112.8(4) ?
C28 C29 H29A . . 109.0 ?
C30 C29 H29A . . 109.0 ?
C28 C29 H29B . . 109.0 ?
C30 C29 H29B . . 109.0 ?
H29A C29 H29B . . 107.8 ?
C31 C30 C29 . . 114.4(4) ?
C31 C30 H30A . . 108.7 ?
C29 C30 H30A . . 108.7 ?
C31 C30 H30B . . 108.7 ?
C29 C30 H30B . . 108.7 ?
H30A C30 H30B . . 107.6 ?
C30 C31 C32 . . 112.2(4) ?
C30 C31 H31A . . 109.2 ?
C32 C31 H31A . . 109.2 ?
C30 C31 H31B . . 109.2 ?
C32 C31 H31B . . 109.2 ?
H31A C31 H31B . . 107.9 ?
C33 C32 C31 . . 108.5(4) ?
C33 C32 H32A . . 110.0 ?
C31 C32 H32A . . 110.0 ?
C33 C32 H32B . . 110.0 ?
C31 C32 H32B . . 110.0 ?
H32A C32 H32B . . 108.4 ?
O3 C33 C32 . . 110.1(4) ?
O3 C33 H33A . . 109.6 ?
C32 C33 H33A . . 109.6 ?
O3 C33 H33B . . 109.6 ?
C32 C33 H33B . . 109.6 ?
H33A C33 H33B . . 108.2 ?
O4 C34 O3 . . 122.9(4) ?
O4 C34 C35 . . 122.9(4) ?
O3 C34 C35 . . 114.1(3) ?
C40 C35 C36 . . 119.7(4) ?
C40 C35 C34 . . 123.6(4) ?
C36 C35 C34 . . 116.7(3) ?
C37 C36 C35 . . 120.7(4) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C38 C37 C36 . . 119.8(4) ?
C38 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
C37 C38 C39 . . 120.5(4) ?
C37 C38 N1 . . 115.1(3) ?
C39 C38 N1 . . 124.5(4) ?
C40 C39 C38 . . 119.8(4) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C35 . . 119.5(4) ?
C39 C40 H40 . . 120.2 ?
C35 C40 H40 . . 120.2 ?
C46 C41 C42 . . 119.0(4) ?
C46 C41 N2 . . 115.2(3) ?
C42 C41 N2 . . 125.8(4) ?
C43 C42 C41 . . 120.9(4) ?
C43 C42 H42 . . 119.6 ?
C41 C42 H42 . . 119.6 ?
C44 C43 C42 . . 119.4(4) ?
C44 C43 H43 . . 120.3 ?
C42 C43 H43 . . 120.3 ?
O5A C44 C43 . . 125.0(4) ?
O5A C44 C45 . . 115.7(4) ?
C43 C44 C45 . . 119.3(4) ?
C46 C45 C44 . . 121.0(4) ?
C46 C45 H45 . . 119.5 ?
C44 C45 H45 . . 119.5 ?
C45 C46 C41 . . 120.5(4) ?
C45 C46 H46 . . 119.8 ?
C41 C46 H46 . . 119.8 ?
C44 O5A C47A . . 124.1(4) ?
O5A C47A C48A . . 109.4(5) ?
O5A C47A H47A . . 109.8 ?
C48A C47A H47A . . 109.8 ?
O5A C47A H47B . . 109.8 ?
C48A C47A H47B . . 109.8 ?
H47A C47A H47B . . 108.2 ?
C47A C48A C49A . . 112.8(5) ?
C47A C48A H48A . . 109.0 ?
C49A C48A H48A . . 109.0 ?
C47A C48A H48B . . 109.0 ?
C49A C48A H48B . . 109.0 ?
H48A C48A H48B . . 107.8 ?
C48A C49A C50A . . 111.6(5) ?
C48A C49A H49A . . 109.3 ?
C50A C49A H49A . . 109.3 ?
C48A C49A H49B . . 109.3 ?
C50A C49A H49B . . 109.3 ?
H49A C49A H49B . . 108.0 ?
C49A C50A H50A . . 109.5 ?
C49A C50A H50B . . 109.5 ?
H50A C50A H50B . . 109.5 ?
C49A C50A H50C . . 109.5 ?
H50A C50A H50C . . 109.5 ?
H50B C50A H50C . . 109.5 ?
C48B C47B H47C . . 110.8 ?
C48B C47B H47D . . 110.9 ?
H47C C47B H47D . . 108.9 ?
C49B C48B C47B . . 114.2(12) ?
C49B C48B H48C . . 108.7 ?
C47B C48B H48C . . 108.7 ?
C49B C48B H48D . . 108.7 ?
C47B C48B H48D . . 108.7 ?
H48C C48B H48D . . 107.6 ?
C48B C49B C50B . . 112.2(12) ?
C48B C49B H49C . . 109.2 ?
C50B C49B H49C . . 109.2 ?
C48B C49B H49D . . 109.2 ?
C50B C49B H49D . . 109.2 ?
H49C C49B H49D . . 107.9 ?
C49B C50B H50D . . 109.5 ?
C49B C50B H50E . . 109.5 ?
H50D C50B H50E . . 109.5 ?
C49B C50B H50F . . 109.5 ?
H50D C50B H50F . . 109.5 ?
H50E C50B H50F . . 109.5 ?
C78 O6 C53 . . 117.4(3) ?
C84A O8 C83 . . 114.4(3) ?
C52 C51 C60 . . 114.5(3) ?
C52 C51 H51A . . 108.6 ?
C60 C51 H51A . . 108.6 ?
C52 C51 H51B . . 108.6 ?
C60 C51 H51B . . 108.6 ?
H51A C51 H51B . . 107.6 ?
C53 C52 C51 . . 109.7(3) ?
C53 C52 H52A . . 109.7 ?
C51 C52 H52A . . 109.7 ?
C53 C52 H52B . . 109.7 ?
C51 C52 H52B . . 109.7 ?
H52A C52 H52B . . 108.2 ?
O6 C53 C54 . . 109.0(3) ?
O6 C53 C52 . . 106.7(3) ?
C54 C53 C52 . . 110.6(3) ?
O6 C53 H53 . . 110.1 ?
C54 C53 H53 . . 110.1 ?
C52 C53 H53 . . 110.1 ?
C53 C54 C55 . . 112.1(3) ?
C53 C54 H54A . . 109.2 ?
C55 C54 H54A . . 109.2 ?
C53 C54 H54B . . 109.2 ?
C55 C54 H54B . . 109.2 ?
H54A C54 H54B . . 107.9 ?
C56 C55 C54 . . 120.3(3) ?
C56 C55 C60 . . 122.8(3) ?
C54 C55 C60 . . 117.0(3) ?
C55 C56 C57 . . 125.4(3) ?
C55 C56 H56 . . 117.3 ?
C57 C56 H56 . . 117.3 ?
C56 C57 C58 . . 112.6(3) ?
C56 C57 H57A . . 109.1 ?
C58 C57 H57A . . 109.1 ?
C56 C57 H57B . . 109.1 ?
C58 C57 H57B . . 109.1 ?
H57A C57 H57B . . 107.8 ?
C64 C58 C57 . . 109.8(3) ?
C64 C58 C59 . . 109.9(3) ?
C57 C58 C59 . . 110.1(3) ?
C64 C58 H58 . . 109.0 ?
C57 C58 H58 . . 109.0 ?
C59 C58 H58 . . 109.0 ?
C58 C59 C61 . . 111.6(3) ?
C58 C59 C60 . . 112.4(3) ?
C61 C59 C60 . . 114.0(3) ?
C58 C59 H59 . . 106.1 ?
C61 C59 H59 . . 106.1 ?
C60 C59 H59 . . 106.1 ?
C55 C60 C51 . . 108.2(3) ?
C55 C60 C69 . . 108.7(3) ?
C51 C60 C69 . . 109.3(3) ?
C55 C60 C59 . . 110.1(3) ?
C51 C60 C59 . . 108.6(3) ?
C69 C60 C59 . . 111.9(3) ?
C62 C61 C59 . . 113.9(3) ?
C62 C61 H61A . . 108.8 ?
C59 C61 H61A . . 108.8 ?
C62 C61 H61B . . 108.8 ?
C59 C61 H61B . . 108.8 ?
H61A C61 H61B . . 107.7 ?
C63 C62 C61 . . 111.6(3) ?
C63 C62 H62A . . 109.3 ?
C61 C62 H62A . . 109.3 ?
C63 C62 H62B . . 109.3 ?
C61 C62 H62B . . 109.3 ?
H62A C62 H62B . . 108.0 ?
C68 C63 C62 . . 111.5(3) ?
C68 C63 C64 . . 112.1(3) ?
C62 C63 C64 . . 106.1(3) ?
C68 C63 C67 . . 110.0(3) ?
C62 C63 C67 . . 117.1(3) ?
C64 C63 C67 . . 99.2(3) ?
C58 C64 C65 . . 118.4(3) ?
C58 C64 C63 . . 115.9(3) ?
C65 C64 C63 . . 104.5(3) ?
C58 C64 H64 . . 105.7 ?
C65 C64 H64 . . 105.7 ?
C63 C64 H64 . . 105.7 ?
C64 C65 C66 . . 103.4(3) ?
C64 C65 H65A . . 111.1 ?
C66 C65 H65A . . 111.1 ?
C64 C65 H65B . . 111.1 ?
C66 C65 H65B . . 111.1 ?
H65A C65 H65B . . 109.1 ?
C67 C66 C65 . . 107.1(3) ?
C67 C66 H66A . . 110.3 ?
C65 C66 H66A . . 110.3 ?
C67 C66 H66B . . 110.3 ?
C65 C66 H66B . . 110.3 ?
H66A C66 H66B . . 108.5 ?
C66 C67 C70 . . 111.9(3) ?
C66 C67 C63 . . 103.9(3) ?
C70 C67 C63 . . 119.8(3) ?
C66 C67 H67 . . 106.9 ?
C70 C67 H67 . . 106.9 ?
C63 C67 H67 . . 106.9 ?
C63 C68 H68A . . 109.5 ?
C63 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C63 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C60 C69 H69A . . 109.5 ?
C60 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C60 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C71 C70 C72 . . 110.9(3) ?
C71 C70 C67 . . 112.7(3) ?
C72 C70 C67 . . 109.3(4) ?
C71 C70 H70 . . 107.9 ?
C72 C70 H70 . . 107.9 ?
C67 C70 H70 . . 107.9 ?
C70 C71 H71A . . 109.5 ?
C70 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C70 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C73 C72 C70 . . 115.4(4) ?
C73 C72 H72A . . 108.4 ?
C70 C72 H72A . . 108.4 ?
C73 C72 H72B . . 108.4 ?
C70 C72 H72B . . 108.4 ?
H72A C72 H72B . . 107.5 ?
C74A C73 C72 . . 111.5(5) ?
C74A C73 H73A . . 109.3 ?
C72 C73 H73A . . 109.3 ?
C74A C73 H73B . . 109.3 ?
C72 C73 H73B . . 109.3 ?
H73A C73 H73B . . 108.0 ?
C73 C74A C75A . . 116.3(5) ?
C73 C74A H74A . . 108.2 ?
C75A C74A H74A . . 108.2 ?
C73 C74A H74B . . 108.2 ?
C75A C74A H74B . . 108.2 ?
H74A C74A H74B . . 107.4 ?
C76A C75A C77A . . 112.5(7) ?
C76A C75A C74A . . 110.5(6) ?
C77A C75A C74A . . 110.4(8) ?
C76A C75A H75A . . 107.8 ?
C77A C75A H75A . . 107.8 ?
C74A C75A H75A . . 107.8 ?
C75A C76A H76A . . 109.5 ?
C75A C76A H76B . . 109.5 ?
H76A C76A H76B . . 109.5 ?
C75A C76A H76C . . 109.5 ?
H76A C76A H76C . . 109.5 ?
H76B C76A H76C . . 109.5 ?
C75A C77A H77A . . 109.5 ?
C75A C77A H77B . . 109.5 ?
H77A C77A H77B . . 109.5 ?
C75A C77A H77C . . 109.5 ?
H77A C77A H77C . . 109.5 ?
H77B C77A H77C . . 109.5 ?
C77B C75B C76B . . 107.2(16) ?
C77B C75B H75B . . 110.2 ?
C76B C75B H75B . . 110.2 ?
C75B C76B H76D . . 109.5 ?
C75B C76B H76E . . 109.5 ?
H76D C76B H76E . . 109.5 ?
C75B C76B H76F . . 109.5 ?
H76D C76B H76F . . 109.5 ?
H76E C76B H76F . . 109.5 ?
C75B C77B H77D . . 109.5 ?
C75B C77B H77E . . 109.5 ?
H77D C77B H77E . . 109.5 ?
C75B C77B H77F . . 109.5 ?
H77D C77B H77F . . 109.5 ?
H77E C77B H77F . . 109.5 ?
O7 C78 O6 . . 124.0(3) ?
O7 C78 C79 . . 125.7(3) ?
O6 C78 C79 . . 110.3(3) ?
C78 C79 C80 . . 115.8(3) ?
C78 C79 H79A . . 108.3 ?
C80 C79 H79A . . 108.3 ?
C78 C79 H79B . . 108.3 ?
C80 C79 H79B . . 108.3 ?
H79A C79 H79B . . 107.4 ?
C79 C80 C81 . . 108.8(3) ?
C79 C80 H80A . . 109.9 ?
C81 C80 H80A . . 109.9 ?
C79 C80 H80B . . 109.9 ?
C81 C80 H80B . . 109.9 ?
H80A C80 H80B . . 108.3 ?
C82 C81 C80 . . 114.6(3) ?
C82 C81 H81A . . 108.6 ?
C80 C81 H81A . . 108.6 ?
C82 C81 H81B . . 108.6 ?
C80 C81 H81B . . 108.6 ?
H81A C81 H81B . . 107.6 ?
C83 C82 C81 . . 109.6(3) ?
C83 C82 H82A . . 109.7 ?
C81 C82 H82A . . 109.7 ?
C83 C82 H82B . . 109.7 ?
C81 C82 H82B . . 109.7 ?
H82A C82 H82B . . 108.2 ?
O8 C83 C82 . . 108.9(3) ?
O8 C83 H83A . . 109.9 ?
C82 C83 H83A . . 109.9 ?
O8 C83 H83B . . 109.9 ?
C82 C83 H83B . . 109.9 ?
H83A C83 H83B . . 108.3 ?
O9 C84A O8 . . 123.0(3) ?
O9 C84A C85A . . 123.8(3) ?
O8 C84A C85A . . 113.2(3) ?
C86A C85A C90A . . 119.7(3) ?
C86A C85A C84A . . 123.8(3) ?
C90A C85A C84A . . 116.5(3) ?
C87A C86A C85A . . 120.1(3) ?
C87A C86A H86A . . 120.0 ?
C85A C86A H86A . . 120.0 ?
C86A C87A C88A . . 119.7(4) ?
C86A C87A H87A . . 120.2 ?
C88A C87A H87A . . 120.2 ?
C89A C88A C87A . . 120.2(4) ?
C89A C88A N3A . . 115.0(3) ?
C87A C88A N3A . . 124.7(4) ?
C88A C89A C90A . . 120.3(4) ?
C88A C89A H89A . . 119.9 ?
C90A C89A H89A . . 119.9 ?
C89A C90A C85A . . 120.0(4) ?
C89A C90A H90A . . 120.0 ?
C85A C90A H90A . . 120.0 ?
N4A N3A C88A . . 114.4(4) ?
N3A N4A C91A . . 113.5(5) ?
C92A C91A C96A . . 120.3(6) ?
C92A C91A N4A . . 117.5(6) ?
C96A C91A N4A . . 122.2(6) ?
C91A C92A C93A . . 122.4(5) ?
C91A C92A H92A . . 118.8 ?
C93A C92A H92A . . 118.8 ?
C92A C93A C94A . . 118.1(5) ?
C92A C93A H93A . . 120.9 ?
C94A C93A H93A . . 120.9 ?
O10A C94A C93A . . 124.8(6) ?
O10A C94A C95A . . 115.3(6) ?
C93A C94A C95A . . 119.8(5) ?
C96A C95A C94A . . 119.8(6) ?
C96A C95A H95A . . 120.1 ?
C94A C95A H95A . . 120.1 ?
C95A C96A C91A . . 119.5(7) ?
C95A C96A H96A . . 120.3 ?
C91A C96A H96A . . 120.3 ?
C94A O10A C97A . . 117.1(5) ?
O10A C97A C98A . . 107.0(5) ?
O10A C97A H97A . . 110.3 ?
C98A C97A H97A . . 110.3 ?
O10A C97A H97B . . 110.3 ?
C98A C97A H97B . . 110.3 ?
H97A C97A H97B . . 108.6 ?
C99A C98A C97A . . 112.9(7) ?
C99A C98A H98A . . 109.0 ?
C97A C98A H98A . . 109.0 ?
C99A C98A H98B . . 109.0 ?
C97A C98A H98B . . 109.0 ?
H98A C98A H98B . . 107.8 ?
C98A C99A C9TA . . 116.2(7) ?
C98A C99A H99A . . 108.2 ?
C9TA C99A H99A . . 108.2 ?
C98A C99A H99B . . 108.2 ?
C9TA C99A H99B . . 108.2 ?
H99A C99A H99B . . 107.4 ?
C99A C9TA H9TA . . 109.5 ?
C99A C9TA H9TB . . 109.5 ?
H9TA C9TA H9TB . . 109.5 ?
C99A C9TA H9TC . . 109.5 ?
H9TA C9TA H9TC . . 109.5 ?
H9TB C9TA H9TC . . 109.5 ?
C92B C91B C96B . . 117.(2) ?
C92B C91B N4B . . 113.(2) ?
C96B C91B N4B . . 131.(2) ?
C91B C92B C93B . . 125.(3) ?
C91B C92B H92B . . 117.5 ?
C93B C92B H92B . . 117.5 ?
C92B C93B C94B . . 121.(3) ?
C92B C93B H93B . . 119.5 ?
C94B C93B H93B . . 119.6 ?
C93B C94B O10B . . 111.(2) ?
C93B C94B C95B . . 117.(2) ?
O10B C94B C95B . . 132.(3) ?
C96B C95B C94B . . 121.(3) ?
C96B C95B H95B . . 119.4 ?
C94B C95B H95B . . 119.4 ?
C95B C96B C91B . . 119.(3) ?
C95B C96B H96B . . 120.3 ?
C91B C96B H96B . . 120.3 ?
C94B O10B C97B . . 123.(3) ?
O10B C97B C98B . . 107.(3) ?
O10B C97B H97C . . 110.4 ?
C98B C97B H97C . . 110.4 ?
O10B C97B H97D . . 110.4 ?
C98B C97B H97D . . 110.4 ?
H97C C97B H97D . . 108.6 ?
C99B C98B C97B . . 121.(3) ?
C99B C98B H98C . . 107.2 ?
C97B C98B H98C . . 107.2 ?
C99B C98B H98D . . 107.2 ?
C97B C98B H98D . . 107.2 ?
H98C C98B H98D . . 106.8 ?
C9TB C99B C98B . . 118.(3) ?
C9TB C99B H99C . . 107.8 ?
C98B C99B H99C . . 107.8 ?
C9TB C99B H99D . . 107.8 ?
C98B C99B H99D . . 107.8 ?
H99C C99B H99D . . 107.1 ?
C99B C9TB H9T1 . . 109.5 ?
C99B C9TB H9T2 . . 109.5 ?
H9T1 C9TB H9T2 . . 109.5 ?
C99B C9TB H9T3 . . 109.5 ?
H9T1 C9TB H9T3 . . 109.5 ?
H9T2 C9TB H9T3 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C38 N1 N2 C41 . . . . 177.2(3) ?
C10 C1 C2 C3 . . . . -58.6(4) ?
C28 O1 C3 C2 . . . . 159.8(3) ?
C28 O1 C3 C4 . . . . -79.5(4) ?
C1 C2 C3 O1 . . . . 178.7(3) ?
C1 C2 C3 C4 . . . . 58.4(4) ?
O1 C3 C4 C5 . . . . -173.5(3) ?
C2 C3 C4 C5 . . . . -55.1(4) ?
C3 C4 C5 C6 . . . . -128.5(4) ?
C3 C4 C5 C10 . . . . 52.3(4) ?
C4 C5 C6 C7 . . . . -175.8(3) ?
C10 C5 C6 C7 . . . . 3.2(6) ?
C5 C6 C7 C8 . . . . 13.2(5) ?
C6 C7 C8 C14 . . . . -166.0(3) ?
C6 C7 C8 C9 . . . . -44.3(4) ?
C14 C8 C9 C11 . . . . -48.3(4) ?
C7 C8 C9 C11 . . . . -170.5(3) ?
C14 C8 C9 C10 . . . . -175.5(3) ?
C7 C8 C9 C10 . . . . 62.2(4) ?
C6 C5 C10 C19 . . . . -110.1(4) ?
C4 C5 C10 C19 . . . . 69.0(4) ?
C6 C5 C10 C1 . . . . 131.7(4) ?
C4 C5 C10 C1 . . . . -49.2(4) ?
C6 C5 C10 C9 . . . . 13.1(5) ?
C4 C5 C10 C9 . . . . -167.8(3) ?
C2 C1 C10 C5 . . . . 52.0(4) ?
C2 C1 C10 C19 . . . . -65.8(4) ?
C2 C1 C10 C9 . . . . 171.5(3) ?
C11 C9 C10 C5 . . . . -172.4(3) ?
C8 C9 C10 C5 . . . . -45.6(4) ?
C11 C9 C10 C19 . . . . -51.1(4) ?
C8 C9 C10 C19 . . . . 75.7(3) ?
C11 C9 C10 C1 . . . . 69.9(3) ?
C8 C9 C10 C1 . . . . -163.3(3) ?
C8 C9 C11 C12 . . . . 49.8(4) ?
C10 C9 C11 C12 . . . . 176.8(3) ?
C9 C11 C12 C13 . . . . -56.2(4) ?
C11 C12 C13 C18 . . . . -63.5(4) ?
C11 C12 C13 C17 . . . . 168.9(3) ?
C11 C12 C13 C14 . . . . 58.0(4) ?
C7 C8 C14 C15 . . . . -59.1(4) ?
C9 C8 C14 C15 . . . . 179.9(3) ?
C7 C8 C14 C13 . . . . 177.4(3) ?
C9 C8 C14 C13 . . . . 56.4(4) ?
C12 C13 C14 C8 . . . . -60.4(4) ?
C18 C13 C14 C8 . . . . 60.4(4) ?
C17 C13 C14 C8 . . . . 177.1(3) ?
C12 C13 C14 C15 . . . . 168.8(3) ?
C18 C13 C14 C15 . . . . -70.5(4) ?
C17 C13 C14 C15 . . . . 46.2(3) ?
C8 C14 C15 C16 . . . . -162.8(3) ?
C13 C14 C15 C16 . . . . -34.1(4) ?
C14 C15 C16 C17 . . . . 8.7(4) ?
C12 C13 C17 C20 . . . . 80.8(4) ?
C18 C13 C17 C20 . . . . -47.0(4) ?
C14 C13 C17 C20 . . . . -165.1(3) ?
C12 C13 C17 C16 . . . . -153.8(3) ?
C18 C13 C17 C16 . . . . 78.3(3) ?
C14 C13 C17 C16 . . . . -39.7(3) ?
C15 C16 C17 C20 . . . . 149.5(3) ?
C15 C16 C17 C13 . . . . 19.8(4) ?
C13 C17 C20 C21 . . . . -54.6(4) ?
C16 C17 C20 C21 . . . . -175.8(3) ?
C13 C17 C20 C22 . . . . -178.6(3) ?
C16 C17 C20 C22 . . . . 60.2(4) ?
C21 C20 C22 C23 . . . . 69.8(4) ?
C17 C20 C22 C23 . . . . -164.3(3) ?
C20 C22 C23 C24A . . . . 177.9(4) ?
C22 C23 C24A C25A . . . . -170.0(4) ?
C23 C24A C25A C26A . . . . -65.4(7) ?
C23 C24A C25A C27A . . . . 171.4(5) ?
C3 O1 C28 O2 . . . . -1.2(5) ?
C3 O1 C28 C29 . . . . 178.1(3) ?
O2 C28 C29 C30 . . . . -32.9(6) ?
O1 C28 C29 C30 . . . . 147.8(3) ?
C28 C29 C30 C31 . . . . 152.9(4) ?
C29 C30 C31 C32 . . . . -178.1(4) ?
C30 C31 C32 C33 . . . . 164.8(4) ?
C34 O3 C33 C32 . . . . 174.9(3) ?
C31 C32 C33 O3 . . . . 175.4(3) ?
C33 O3 C34 O4 . . . . -3.0(6) ?
C33 O3 C34 C35 . . . . 178.0(3) ?
O4 C34 C35 C40 . . . . 174.4(4) ?
O3 C34 C35 C40 . . . . -6.6(6) ?
O4 C34 C35 C36 . . . . -5.6(6) ?
O3 C34 C35 C36 . . . . 173.4(3) ?
C40 C35 C36 C37 . . . . -0.3(6) ?
C34 C35 C36 C37 . . . . 179.7(4) ?
C35 C36 C37 C38 . . . . -1.1(6) ?
C36 C37 C38 C39 . . . . 1.8(6) ?
C36 C37 C38 N1 . . . . -179.2(3) ?
N2 N1 C38 C37 . . . . 161.2(3) ?
N2 N1 C38 C39 . . . . -19.9(5) ?
C37 C38 C39 C40 . . . . -1.3(6) ?
N1 C38 C39 C40 . . . . 179.9(4) ?
C38 C39 C40 C35 . . . . -0.1(6) ?
C36 C35 C40 C39 . . . . 0.8(6) ?
C34 C35 C40 C39 . . . . -179.1(4) ?
N1 N2 C41 C46 . . . . 178.6(4) ?
N1 N2 C41 C42 . . . . -3.1(5) ?
C46 C41 C42 C43 . . . . 0.1(6) ?
N2 C41 C42 C43 . . . . -178.2(4) ?
C41 C42 C43 C44 . . . . 1.0(6) ?
C42 C43 C44 O5A . . . . 178.2(4) ?
C42 C43 C44 C45 . . . . -1.1(6) ?
O5A C44 C45 C46 . . . . -179.1(4) ?
C43 C44 C45 C46 . . . . 0.3(6) ?
C44 C45 C46 C41 . . . . 0.8(6) ?
C42 C41 C46 C45 . . . . -1.0(6) ?
N2 C41 C46 C45 . . . . 177.5(4) ?
C43 C44 O5A C47A . . . . -9.5(7) ?
C45 C44 O5A C47A . . . . 169.9(5) ?
C44 O5A C47A C48A . . . . -169.8(4) ?
O5A C47A C48A C49A . . . . 174.7(5) ?
C47A C48A C49A C50A . . . . -179.6(6) ?
C47B C48B C49B C50B . . . . -179.1(13) ?
C60 C51 C52 C53 . . . . -57.7(4) ?
C78 O6 C53 C54 . . . . -90.3(3) ?
C78 O6 C53 C52 . . . . 150.2(3) ?
C51 C52 C53 O6 . . . . 176.8(3) ?
C51 C52 C53 C54 . . . . 58.4(4) ?
O6 C53 C54 C55 . . . . -172.0(3) ?
C52 C53 C54 C55 . . . . -55.0(4) ?
C53 C54 C55 C56 . . . . -128.5(4) ?
C53 C54 C55 C60 . . . . 50.6(4) ?
C54 C55 C56 C57 . . . . -177.7(3) ?
C60 C55 C56 C57 . . . . 3.3(6) ?
C55 C56 C57 C58 . . . . 10.7(5) ?
C56 C57 C58 C64 . . . . -162.4(3) ?
C56 C57 C58 C59 . . . . -41.2(4) ?
C64 C58 C59 C61 . . . . -48.9(4) ?
C57 C58 C59 C61 . . . . -170.0(3) ?
C64 C58 C59 C60 . . . . -178.4(3) ?
C57 C58 C59 C60 . . . . 60.5(4) ?
C56 C55 C60 C51 . . . . 132.9(4) ?
C54 C55 C60 C51 . . . . -46.2(4) ?
C56 C55 C60 C69 . . . . -108.5(4) ?
C54 C55 C60 C69 . . . . 72.4(4) ?
C56 C55 C60 C59 . . . . 14.3(5) ?
C54 C55 C60 C59 . . . . -164.7(3) ?
C52 C51 C60 C55 . . . . 49.7(4) ?
C52 C51 C60 C69 . . . . -68.5(4) ?
C52 C51 C60 C59 . . . . 169.2(3) ?
C58 C59 C60 C55 . . . . -45.8(4) ?
C61 C59 C60 C55 . . . . -174.1(3) ?
C58 C59 C60 C51 . . . . -164.1(3) ?
C61 C59 C60 C51 . . . . 67.7(4) ?
C58 C59 C60 C69 . . . . 75.1(4) ?
C61 C59 C60 C69 . . . . -53.1(4) ?
C58 C59 C61 C62 . . . . 50.7(4) ?
C60 C59 C61 C62 . . . . 179.4(3) ?
C59 C61 C62 C63 . . . . -55.7(5) ?
C61 C62 C63 C68 . . . . -66.2(4) ?
C61 C62 C63 C64 . . . . 56.2(4) ?
C61 C62 C63 C67 . . . . 165.8(3) ?
C57 C58 C64 C65 . . . . -56.9(4) ?
C59 C58 C64 C65 . . . . -178.2(3) ?
C57 C58 C64 C63 . . . . 177.7(3) ?
C59 C58 C64 C63 . . . . 56.4(4) ?
C68 C63 C64 C58 . . . . 62.7(4) ?
C62 C63 C64 C58 . . . . -59.3(4) ?
C67 C63 C64 C58 . . . . 178.9(3) ?
C68 C63 C64 C65 . . . . -69.4(4) ?
C62 C63 C64 C65 . . . . 168.5(3) ?
C67 C63 C64 C65 . . . . 46.7(3) ?
C58 C64 C65 C66 . . . . -165.3(3) ?
C63 C64 C65 C66 . . . . -34.6(4) ?
C64 C65 C66 C67 . . . . 8.4(4) ?
C65 C66 C67 C70 . . . . 150.9(3) ?
C65 C66 C67 C63 . . . . 20.3(4) ?
C68 C63 C67 C66 . . . . 77.4(4) ?
C62 C63 C67 C66 . . . . -153.9(3) ?
C64 C63 C67 C66 . . . . -40.3(3) ?
C68 C63 C67 C70 . . . . -48.3(4) ?
C62 C63 C67 C70 . . . . 80.4(4) ?
C64 C63 C67 C70 . . . . -166.0(3) ?
C66 C67 C70 C71 . . . . -179.8(4) ?
C63 C67 C70 C71 . . . . -58.0(5) ?
C66 C67 C70 C72 . . . . 56.4(4) ?
C63 C67 C70 C72 . . . . 178.3(3) ?
C71 C70 C72 C73 . . . . 64.7(5) ?
C67 C70 C72 C73 . . . . -170.5(4) ?
C70 C72 C73 C74A . . . . 160.5(4) ?
C72 C73 C74A C75A . . . . 171.3(5) ?
C73 C74A C75A C76A . . . . 51.4(8) ?
C73 C74A C75A C77A . . . . 176.4(6) ?
C53 O6 C78 O7 . . . . -4.7(5) ?
C53 O6 C78 C79 . . . . 172.5(3) ?
O7 C78 C79 C80 . . . . -26.5(5) ?
O6 C78 C79 C80 . . . . 156.4(3) ?
C78 C79 C80 C81 . . . . 172.8(3) ?
C79 C80 C81 C82 . . . . -177.7(3) ?
C80 C81 C82 C83 . . . . 178.2(3) ?
C84A O8 C83 C82 . . . . 169.2(3) ?
C81 C82 C83 O8 . . . . -177.8(3) ?
C83 O8 C84A O9 . . . . -0.2(5) ?
C83 O8 C84A C85A . . . . -179.6(3) ?
O9 C84A C85A C86A . . . . 167.1(4) ?
O8 C84A C85A C86A . . . . -13.4(5) ?
O9 C84A C85A C90A . . . . -12.8(6) ?
O8 C84A C85A C90A . . . . 166.6(3) ?
C90A C85A C86A C87A . . . . 1.2(6) ?
C84A C85A C86A C87A . . . . -178.7(4) ?
C85A C86A C87A C88A . . . . -2.2(6) ?
C86A C87A C88A C89A . . . . 0.8(6) ?
C86A C87A C88A N3A . . . . -178.8(4) ?
C87A C88A C89A C90A . . . . 1.5(6) ?
N3A C88A C89A C90A . . . . -178.8(4) ?
C88A C89A C90A C85A . . . . -2.4(6) ?
C86A C85A C90A C89A . . . . 1.1(6) ?
C84A C85A C90A C89A . . . . -179.0(4) ?
C89A C88A N3A N4A . . . . 174.4(5) ?
C87A C88A N3A N4A . . . . -5.9(7) ?
C88A N3A N4A C91A . . . . -179.1(4) ?
N3A N4A C91A C92A . . . . 170.9(5) ?
N3A N4A C91A C96A . . . . -7.9(7) ?
C96A C91A C92A C93A . . . . 0.1(3) ?
N4A C91A C92A C93A . . . . -178.7(3) ?
C91A C92A C93A C94A . . . . 0.9(4) ?
C92A C93A C94A O10A . . . . 175.5(6) ?
C92A C93A C94A C95A . . . . -2.6(7) ?
O10A C94A C95A C96A . . . . -175.0(6) ?
C93A C94A C95A C96A . . . . 3.3(9) ?
C94A C95A C96A C91A . . . . -2.3(8) ?
C92A C91A C96A C95A . . . . 0.6(6) ?
N4A C91A C96A C95A . . . . 179.4(5) ?
C93A C94A O10A C97A . . . . -7.9(10) ?
C95A C94A O10A C97A . . . . 170.3(7) ?
C94A O10A C97A C98A . . . . -161.8(7) ?
O10A C97A C98A C99A . . . . 63.2(9) ?
C97A C98A C99A C9TA . . . . 58.2(9) ?
C96B C91B C92B C93B . . . . 0.0(4) ?
N4B C91B C92B C93B . . . . 180.0(4) ?
C91B C92B C93B C94B . . . . 0.3(5) ?
C92B C93B C94B O10B . . . . 178.(2) ?
C92B C93B C94B C95B . . . . -0.7(10) ?
C93B C94B C95B C96B . . . . 0.9(14) ?
O10B C94B C95B C96B . . . . -177.(3) ?
C94B C95B C96B C91B . . . . -0.7(14) ?
C92B C91B C96B C95B . . . . 0.2(10) ?
N4B C91B C96B C95B . . . . -179.8(8) ?
C93B C94B O10B C97B . . . . -112.(4) ?
C95B C94B O10B C97B . . . . 66.(4) ?
C94B O10B C97B C98B . . . . -149.(3) ?
O10B C97B C98B C99B . . . . -73.(6) ?
C97B C98B C99B C9TB . . . . -162.(4) ?
####################################################################### 
# 
# 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_C6
_database_code_depnum_ccdc_archive 'CCDC 1871486'
loop_
_audit_author_name
_audit_author_address
'Kamila Pruszkowska'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H76 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         809.14
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   19.0707(9)
_cell_length_b                   11.2605(5)
_cell_length_c                   21.8074(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.848(3)
_cell_angle_gamma                90
_cell_volume                     4649.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9651
_cell_measurement_theta_min      3.2785
_cell_measurement_theta_max      66.688
_cell_measurement_temperature    125.(2)

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768

_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      125.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            101291
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_full        66.83
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             16405
_reflns_number_gt                14827
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1006
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         16405
_refine_ls_number_parameters     1075
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+1.6167P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 6331 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(8)

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'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.18661(11) -0.17860(18) 0.88624(9) 0.0331(5) Uani d . . . 1 . .
O O2A 0.13804(14) -0.0192(2) 0.83496(11) 0.0480(6) Uani d . . . 1 . .
O O3A -0.00015(12) -0.27214(19) 0.51417(9) 0.0337(5) Uani d . . . 1 . .
O O4A -0.04687(14) -0.4477(2) 0.48267(10) 0.0452(6) Uani d . . . 1 . .
O O5A -0.19859(13) -0.01385(19) -0.04226(10) 0.0410(6) Uani d . . . 1 . .
N N1A -0.10219(14) -0.1278(2) 0.23636(12) 0.0332(6) Uani d . . . 1 . .
N N2A -0.12828(15) -0.1962(2) 0.19413(12) 0.0347(6) Uani d . . . 1 . .
C C1A 0.19036(17) -0.0130(3) 1.03687(14) 0.0343(7) Uani d . . . 1 . .
H H1A1 0.1546 -0.0067 1.0661 0.041 Uiso calc U . R 1 . .
H H1A2 0.1987 0.068 1.0217 0.041 Uiso calc U . R 1 . .
C C2A 0.16016(17) -0.0894(3) 0.98225(15) 0.0346(7) Uani d . . . 1 . .
H H2A1 0.1467 -0.1682 0.9972 0.042 Uiso calc U . R 1 . .
H H2A2 0.1173 -0.0512 0.9608 0.042 Uiso calc U . R 1 . .
C C3A 0.21401(16) -0.1037(3) 0.93855(14) 0.0317(7) Uani d . . . 1 . .
H H3A 0.2266 -0.0239 0.923 0.038 Uiso calc U . R 1 . .
C C4A 0.27994(17) -0.1636(3) 0.96976(14) 0.0344(7) Uani d . . . 1 . .
H H4A1 0.3155 -0.1695 0.9403 0.041 Uiso calc U . R 1 . .
H H4A2 0.2682 -0.2451 0.9822 0.041 Uiso calc U . R 1 . .
C C5A 0.31055(16) -0.0940(3) 1.02615(14) 0.0305(7) Uani d . . . 1 . .
C C6A 0.37869(17) -0.0660(3) 1.03453(15) 0.0380(7) Uani d . . . 1 . .
H H6A 0.4069 -0.0906 1.0037 0.046 Uiso calc U . R 1 . .
C C7A 0.41462(18) 0.0011(3) 1.08863(16) 0.0422(8) Uani d . . . 1 . .
H H7A1 0.4268 0.0815 1.0748 0.051 Uiso calc U . R 1 . .
H H7A2 0.4593 -0.0398 1.1038 0.051 Uiso calc U . R 1 . .
C C8A 0.36986(16) 0.0129(3) 1.14172(14) 0.0304(6) Uani d . . . 1 . .
H H8A 0.3711 -0.0642 1.1646 0.036 Uiso calc U . R 1 . .
C C9A 0.29295(15) 0.0398(3) 1.11559(13) 0.0281(6) Uani d . . . 1 . .
H H9A 0.2949 0.1118 1.089 0.034 Uiso calc U . R 1 . .
C C10A 0.26020(16) -0.0600(3) 1.07232(13) 0.0286(6) Uani d . . . 1 . .
C C11A 0.24772(17) 0.0743(3) 1.16599(16) 0.0420(8) Uani d . . . 1 . .
H H11A 0.2384 0.0021 1.1896 0.05 Uiso calc U . R 1 . .
H H11B 0.2017 0.104 1.1461 0.05 Uiso calc U . R 1 . .
C C12A 0.28038(17) 0.1688(3) 1.21136(16) 0.0394(8) Uani d . . . 1 . .
H H12A 0.2831 0.2452 1.1893 0.047 Uiso calc U . R 1 . .
H H12B 0.2496 0.1805 1.2444 0.047 Uiso calc U . R 1 . .
C C13A 0.35429(16) 0.1329(3) 1.24034(13) 0.0290(6) Uani d . . . 1 . .
C C14A 0.39754(16) 0.1107(3) 1.18656(14) 0.0303(6) Uani d . . . 1 . .
H H14A 0.3949 0.1858 1.1619 0.036 Uiso calc U . R 1 . .
C C15A 0.47349(18) 0.1017(4) 1.21701(18) 0.0478(9) Uani d . . . 1 . .
H H15A 0.5072 0.1243 1.1878 0.057 Uiso calc U . R 1 . .
H H15B 0.4845 0.0202 1.2322 0.057 Uiso calc U . R 1 . .
C C16A 0.47648(17) 0.1908(3) 1.27134(17) 0.0423(8) Uani d . . . 1 . .
H H16A 0.5062 0.2599 1.2635 0.051 Uiso calc U . R 1 . .
H H16B 0.4969 0.1522 1.3102 0.051 Uiso calc U . R 1 . .
C C17A 0.39956(16) 0.2312(3) 1.27639(14) 0.0288(6) Uani d . . . 1 . .
H H17A 0.3918 0.306 1.2518 0.035 Uiso calc U . R 1 . .
C C18A 0.3510(2) 0.0220(3) 1.28076(15) 0.0454(9) Uani d . . . 1 . .
H H18A 0.3987 0.0007 1.2991 0.068 Uiso calc U . R 1 . .
H H18B 0.3305 -0.044 1.2553 0.068 Uiso calc U . R 1 . .
H H18C 0.3215 0.0384 1.3137 0.068 Uiso calc U . R 1 . .
C C19A 0.24453(19) -0.1721(3) 1.10901(15) 0.0391(8) Uani d . . . 1 . .
H H19A 0.2876 -0.1973 1.1348 0.059 Uiso calc U . R 1 . .
H H19B 0.2284 -0.236 1.0802 0.059 Uiso calc U . R 1 . .
H H19C 0.2077 -0.1543 1.1353 0.059 Uiso calc U . R 1 . .
C C20A 0.38638(17) 0.2608(3) 1.34258(14) 0.0320(7) Uani d . . . 1 . .
H H20A 0.3984 0.1887 1.3685 0.038 Uiso calc U . R 1 . .
C C21A 0.30951(19) 0.2917(3) 1.34735(16) 0.0457(9) Uani d . . . 1 . .
H H21A 0.28 0.2214 1.3374 0.069 Uiso calc U . R 1 . .
H H21B 0.2945 0.3556 1.3182 0.069 Uiso calc U . R 1 . .
H H21C 0.3046 0.3178 1.3895 0.069 Uiso calc U . R 1 . .
C C22A 0.43449(18) 0.3628(3) 1.36928(15) 0.0358(7) Uani d . . . 1 . .
H H22A 0.4832 0.347 1.3599 0.043 Uiso calc U . R 1 . .
H H22B 0.4184 0.4374 1.3481 0.043 Uiso calc U . R 1 . .
C C23A 0.43618(18) 0.3809(3) 1.43882(15) 0.0381(7) Uani d . . . 1 . .
H H23A 0.3871 0.3846 1.4493 0.046 Uiso calc U . R 1 . .
H H23B 0.4595 0.3118 1.4606 0.046 Uiso calc U . R 1 . .
C C24A 0.4749(2) 0.4933(3) 1.46160(16) 0.0414(8) Uani d . . . 1 . .
H H24A 0.4501 0.5622 1.4407 0.05 Uiso calc U . R 1 . .
H H24B 0.523 0.4909 1.4489 0.05 Uiso calc U . R 1 . .
C C25A 0.4813(2) 0.5141(3) 1.53145(16) 0.0467(9) Uani d . . . 1 . .
H H25A 0.5047 0.593 1.5396 0.056 Uiso calc U . R 1 . .
C C26A 0.4099(2) 0.5204(4) 1.55551(19) 0.0596(11) Uani d . . . 1 . .
H H26A 0.4162 0.5463 1.5987 0.089 Uiso calc U . R 1 . .
H H26B 0.3877 0.4418 1.5526 0.089 Uiso calc U . R 1 . .
H H26C 0.3797 0.5773 1.5307 0.089 Uiso calc U . R 1 . .
C C27A 0.5280(2) 0.4223(4) 1.56653(17) 0.0531(10) Uani d . . . 1 . .
H H27A 0.5054 0.3441 1.5616 0.08 Uiso calc U . R 1 . .
H H27B 0.5351 0.4433 1.6104 0.08 Uiso calc U . R 1 . .
H H27C 0.5738 0.4198 1.5504 0.08 Uiso calc U . R 1 . .
C C28A 0.14892(17) -0.1241(3) 0.83830(15) 0.0334(7) Uani d . . . 1 . .
C C29A 0.12190(18) -0.2148(3) 0.79008(14) 0.0329(7) Uani d . . . 1 . .
H H29A 0.0843 -0.2621 0.8062 0.039 Uiso calc U . R 1 . .
H H29B 0.161 -0.2696 0.7838 0.039 Uiso calc U . R 1 . .
C C30A 0.09264(17) -0.1631(3) 0.72796(14) 0.0331(7) Uani d . . . 1 . .
H H30A 0.13 -0.1171 0.7107 0.04 Uiso calc U . R 1 . .
H H30B 0.0532 -0.1083 0.7334 0.04 Uiso calc U . R 1 . .
C C31A 0.06624(18) -0.2621(3) 0.68309(15) 0.0346(7) Uani d . . . 1 . .
H H31A 0.1045 -0.3211 0.6815 0.042 Uiso calc U . R 1 . .
H H31B 0.0262 -0.303 0.6991 0.042 Uiso calc U . R 1 . .
C C32A 0.04246(17) -0.2184(3) 0.61777(14) 0.0321(7) Uani d . . . 1 . .
H H32A 0.0035 -0.1606 0.6187 0.039 Uiso calc U . R 1 . .
H H32B 0.0822 -0.1774 0.6014 0.039 Uiso calc U . R 1 . .
C C33A 0.01783(18) -0.3204(3) 0.57589(14) 0.0335(7) Uani d . . . 1 . .
H H33A 0.0557 -0.3804 0.5758 0.04 Uiso calc U . R 1 . .
H H33B -0.024 -0.3588 0.5902 0.04 Uiso calc U . R 1 . .
C C34A -0.03204(17) -0.3462(3) 0.47189(14) 0.0318(7) Uani d . . . 1 . .
C C35A -0.04835(16) -0.2882(3) 0.41040(14) 0.0317(7) Uani d . . . 1 . .
C C36A -0.03480(16) -0.1680(3) 0.40084(14) 0.0319(7) Uani d . . . 1 . .
H H36A -0.0133 -0.1203 0.4338 0.038 Uiso calc U . R 1 . .
C C37A -0.05305(17) -0.1191(3) 0.34266(14) 0.0329(7) Uani d . . . 1 . .
H H37A -0.0439 -0.0375 0.3359 0.039 Uiso calc U . R 1 . .
C C38A -0.08457(16) -0.1883(3) 0.29417(14) 0.0304(7) Uani d . . . 1 . .
C C39A -0.09640(17) -0.3090(3) 0.30321(15) 0.0362(7) Uani d . . . 1 . .
H H39A -0.1165 -0.3571 0.2699 0.043 Uiso calc U . R 1 . .
C C40A -0.07863(18) -0.3577(3) 0.36097(14) 0.0351(7) Uani d . . . 1 . .
H H40A -0.0871 -0.4397 0.3673 0.042 Uiso calc U . R 1 . .
C C41A -0.14684(17) -0.1431(3) 0.13556(14) 0.0320(7) Uani d . . . 1 . .
C C42A -0.14456(18) -0.0214(3) 0.12267(15) 0.0365(7) Uani d . . . 1 . .
H H42A -0.1304 0.0334 0.1549 0.044 Uiso calc U . R 1 . .
C C43A -0.16271(18) 0.0186(3) 0.06344(15) 0.0387(8) Uani d . . . 1 . .
H H43A -0.1615 0.1013 0.055 0.046 Uiso calc U . R 1 . .
C C44A -0.18305(17) -0.0614(3) 0.01530(15) 0.0344(7) Uani d . . . 1 . .
C C45A -0.18606(19) -0.1815(3) 0.02811(15) 0.0382(7) Uani d . . . 1 . .
H H45A -0.2004 -0.2363 -0.0041 0.046 Uiso calc U . R 1 . .
C C46A -0.16807(19) -0.2215(3) 0.08800(15) 0.0380(8) Uani d . . . 1 . .
H H46A -0.1703 -0.304 0.0966 0.046 Uiso calc U . R 1 . .
C C47A -0.20719(18) -0.0955(3) -0.09304(14) 0.0362(7) Uani d . . . 1 . .
H H47A -0.2514 -0.1413 -0.0922 0.043 Uiso calc U . R 1 . .
H H47B -0.1672 -0.1521 -0.0896 0.043 Uiso calc U . R 1 . .
C C48A -0.20994(18) -0.0276(3) -0.15303(15) 0.0391(8) Uani d . . . 1 . .
H H48A -0.1729 0.0344 -0.1482 0.047 Uiso calc U . R 1 . .
H H48B -0.1981 -0.083 -0.1855 0.047 Uiso calc U . R 1 . .
C C49A -0.27955(17) 0.0311(3) -0.17519(15) 0.0359(7) Uani d . . . 1 . .
H H49A -0.2921 0.0867 -0.1431 0.043 Uiso calc U . R 1 . .
H H49B -0.3169 -0.0302 -0.1814 0.043 Uiso calc U . R 1 . .
C C50A -0.27688(18) 0.0988(3) -0.23532(15) 0.0393(8) Uani d . . . 1 . .
H H50A -0.2423 0.1642 -0.2277 0.047 Uiso calc U . R 1 . .
H H50B -0.2594 0.0445 -0.2658 0.047 Uiso calc U . R 1 . .
C C51A -0.3471(2) 0.1506(3) -0.26324(17) 0.0454(9) Uani d . . . 1 . .
H H51A -0.3833 0.0873 -0.2666 0.055 Uiso calc U . R 1 . .
H H51B -0.3619 0.2127 -0.2353 0.055 Uiso calc U . R 1 . .
C C52A -0.3435(2) 0.2042(4) -0.32660(18) 0.0559(10) Uani d . . . 1 . .
H H52A -0.3291 0.1431 -0.3546 0.084 Uiso calc U . R 1 . .
H H52B -0.309 0.2691 -0.3233 0.084 Uiso calc U . R 1 . .
H H52C -0.3901 0.2351 -0.3429 0.084 Uiso calc U . R 1 . .
O O1B 0.83472(11) 0.32606(18) 0.60588(9) 0.0324(5) Uani d . . . 1 . .
O O2B 0.87398(15) 0.48430(19) 0.66278(11) 0.0495(7) Uani d . . . 1 . .
O O3B 0.99280(12) 0.21624(18) 0.98375(9) 0.0349(5) Uani d . . . 1 . .
O O4B 1.01084(13) 0.03098(18) 1.01960(10) 0.0388(5) Uani d . . . 1 . .
O O5B 1.17838(13) 0.50096(19) 1.53417(10) 0.0417(6) Uani d . . . 1 . .
N N1B 1.08537(13) 0.3558(2) 1.26181(12) 0.0297(5) Uani d . . . 1 . .
N N2B 1.11387(13) 0.2904(2) 1.30464(11) 0.0291(5) Uani d . . . 1 . .
C C1B 0.79313(17) 0.3827(3) 0.43707(14) 0.0312(7) Uani d . . . 1 . .
H H1B1 0.7966 0.3279 0.4021 0.037 Uiso calc U . R 1 . .
H H1B2 0.8253 0.4503 0.4325 0.037 Uiso calc U . R 1 . .
C C2B 0.81843(17) 0.3178(3) 0.49704(14) 0.0328(7) Uani d . . . 1 . .
H H2B1 0.7893 0.246 0.5007 0.039 Uiso calc U . R 1 . .
H H2B2 0.8681 0.2925 0.4967 0.039 Uiso calc U . R 1 . .
C C3B 0.81283(17) 0.3985(3) 0.55134(14) 0.0308(7) Uani d . . . 1 . .
H H3B 0.8452 0.4681 0.5499 0.037 Uiso calc U . R 1 . .
C C4B 0.73725(17) 0.4407(3) 0.55246(14) 0.0322(7) Uani d . . . 1 . .
H H4B1 0.7072 0.3722 0.5607 0.039 Uiso calc U . R 1 . .
H H4B2 0.7358 0.4986 0.5865 0.039 Uiso calc U . R 1 . .
C C5B 0.70777(15) 0.4984(2) 0.49189(13) 0.0272(6) Uani d . . . 1 . .
C C6B 0.67386(16) 0.6015(3) 0.49112(14) 0.0300(7) Uani d . . . 1 . .
H H6B 0.6706 0.6389 0.5297 0.036 Uiso calc U . R 1 . .
C C7B 0.64026(16) 0.6635(3) 0.43428(13) 0.0288(6) Uani d . . . 1 . .
H H7B1 0.6667 0.7375 0.4287 0.035 Uiso calc U . R 1 . .
H H7B2 0.5915 0.686 0.4406 0.035 Uiso calc U . R 1 . .
C C8B 0.63759(15) 0.5897(2) 0.37513(13) 0.0266(6) Uani d . . . 1 . .
H H8B 0.5957 0.5356 0.3724 0.032 Uiso calc U . R 1 . .
C C9B 0.70513(16) 0.5145(2) 0.37621(13) 0.0275(6) Uani d . . . 1 . .
H H9B 0.7455 0.5717 0.3807 0.033 Uiso calc U . R 1 . .
C C10B 0.71685(15) 0.4301(3) 0.43276(13) 0.0276(6) Uani d . . . 1 . .
C C11B 0.70791(18) 0.4511(3) 0.31459(14) 0.0327(7) Uani d . . . 1 . .
H H11C 0.6695 0.3915 0.309 0.039 Uiso calc U . R 1 . .
H H11D 0.7533 0.408 0.316 0.039 Uiso calc U . R 1 . .
C C12B 0.70062(17) 0.5349(3) 0.25873(14) 0.0330(7) Uani d . . . 1 . .
H H12C 0.7414 0.5899 0.2619 0.04 Uiso calc U . R 1 . .
H H12D 0.7009 0.4879 0.2204 0.04 Uiso calc U . R 1 . .
C C13B 0.63196(16) 0.6063(3) 0.25556(13) 0.0290(6) Uani d . . . 1 . .
C C14B 0.63131(16) 0.6696(2) 0.31854(13) 0.0268(6) Uani d . . . 1 . .
H H14B 0.6746 0.7204 0.3235 0.032 Uiso calc U . R 1 . .
C C15B 0.56918(17) 0.7560(3) 0.30714(15) 0.0331(7) Uani d . . . 1 . .
H H15C 0.5755 0.8246 0.3357 0.04 Uiso calc U . R 1 . .
H H15D 0.524 0.716 0.3123 0.04 Uiso calc U . R 1 . .
C C16B 0.57114(17) 0.7956(3) 0.23928(14) 0.0326(7) Uani d . . . 1 . .
H H16C 0.5241 0.7856 0.2153 0.039 Uiso calc U . R 1 . .
H H16D 0.5849 0.8803 0.2377 0.039 Uiso calc U . R 1 . .
C C17B 0.62624(17) 0.7162(3) 0.21226(14) 0.0302(6) Uani d . . . 1 . .
H H17B 0.6725 0.7588 0.2199 0.036 Uiso calc U . R 1 . .
C C18B 0.56755(17) 0.5249(3) 0.24005(15) 0.0366(7) Uani d . . . 1 . .
H H18D 0.5649 0.4684 0.2739 0.055 Uiso calc U . R 1 . .
H H18E 0.5723 0.4814 0.2019 0.055 Uiso calc U . R 1 . .
H H18F 0.5245 0.5731 0.2345 0.055 Uiso calc U . R 1 . .
C C19B 0.66438(18) 0.3253(3) 0.42680(15) 0.0353(7) Uani d . . . 1 . .
H H19D 0.6161 0.3559 0.4186 0.053 Uiso calc U . R 1 . .
H H19E 0.6694 0.2797 0.4653 0.053 Uiso calc U . R 1 . .
H H19F 0.6744 0.2738 0.3927 0.053 Uiso calc U . R 1 . .
C C20B 0.61053(18) 0.7007(3) 0.14175(14) 0.0343(7) Uani d . . . 1 . .
H H20B 0.5607 0.6723 0.1322 0.041 Uiso calc U . R 1 . .
C C21B 0.6590(2) 0.6107(3) 0.11558(15) 0.0424(8) Uani d . . . 1 . .
H H21D 0.6493 0.5312 0.1308 0.064 Uiso calc U . R 1 . .
H H21E 0.7083 0.6316 0.1288 0.064 Uiso calc U . R 1 . .
H H21F 0.6504 0.6115 0.0704 0.064 Uiso calc U . R 1 . .
C C22B 0.61668(19) 0.8225(3) 0.11069(14) 0.0370(7) Uani d . . . 1 . .
H H22C 0.5864 0.8796 0.1299 0.044 Uiso calc U . R 1 . .
H H22D 0.6661 0.8503 0.1199 0.044 Uiso calc U . R 1 . .
C C23B 0.5964(2) 0.8263(3) 0.04074(16) 0.0489(9) Uani d . . . 1 . .
H H23C 0.6306 0.7786 0.0203 0.059 Uiso calc U . R 1 . .
H H23D 0.5491 0.7907 0.0304 0.059 Uiso calc U . R 1 . .
C C24B 0.59585(19) 0.9536(3) 0.01648(16) 0.0434(8) Uani d . . . 1 . .
H H24C 0.6402 0.9929 0.034 0.052 Uiso calc U . R 1 . .
H H24D 0.5563 0.9966 0.0321 0.052 Uiso calc U . R 1 . .
C C25B 0.5886(2) 0.9667(4) -0.0539(2) 0.0626(12) Uani d U . . 1 . .
H H25B 0.6336 0.9353 -0.0669 0.075 Uiso calc U . R 1 . .
C C26B 0.5325(3) 0.8991(5) -0.0886(2) 0.0826(16) Uani d U . . 1 . .
H H26D 0.4867 0.932 -0.0813 0.124 Uiso calc U . R 1 . .
H H26E 0.5355 0.816 -0.0753 0.124 Uiso calc U . R 1 . .
H H26F 0.5375 0.9037 -0.1328 0.124 Uiso calc U . R 1 . .
C C27B 0.5875(2) 1.1007(4) -0.0696(2) 0.0590(11) Uani d . . . 1 . .
H H27D 0.5483 1.1391 -0.0521 0.088 Uiso calc U . R 1 . .
H H27E 0.5814 1.111 -0.1146 0.088 Uiso calc U . R 1 . .
H H27F 0.6322 1.137 -0.0522 0.088 Uiso calc U . R 1 . .
C C28B 0.86629(17) 0.3791(3) 0.65695(14) 0.0320(7) Uani d . . . 1 . .
C C29B 0.89118(17) 0.2861(3) 0.70436(14) 0.0299(6) Uani d . . . 1 . .
H H29C 0.9303 0.2411 0.6894 0.036 Uiso calc U . R 1 . .
H H29D 0.852 0.2297 0.7077 0.036 Uiso calc U . R 1 . .
C C30B 0.91627(17) 0.3339(3) 0.76826(14) 0.0308(6) Uani d . . . 1 . .
H H30C 0.8772 0.3773 0.7844 0.037 Uiso calc U . R 1 . .
H H30D 0.9556 0.3904 0.7657 0.037 Uiso calc U . R 1 . .
C C31B 0.94127(17) 0.2328(3) 0.81262(14) 0.0313(7) Uani d . . . 1 . .
H H31C 0.9035 0.1722 0.8113 0.038 Uiso calc U . R 1 . .
H H31D 0.9832 0.1948 0.7982 0.038 Uiso calc U . R 1 . .
C C32B 0.96021(17) 0.2736(3) 0.87924(14) 0.0309(7) Uani d . . . 1 . .
H H32C 1.001 0.3285 0.8816 0.037 Uiso calc U . R 1 . .
H H32D 0.9198 0.3174 0.8929 0.037 Uiso calc U . R 1 . .
C C33B 0.97836(18) 0.1696(3) 0.92175(14) 0.0336(7) Uani d . . . 1 . .
H H33C 0.9384 0.113 0.9192 0.04 Uiso calc U . R 1 . .
H H33D 1.0203 0.1275 0.91 0.04 Uiso calc U . R 1 . .
C C34B 1.00924(16) 0.1361(3) 1.02862(13) 0.0274(6) Uani d . . . 1 . .
C C35B 1.02584(15) 0.1940(3) 1.09013(13) 0.0267(6) Uani d . . . 1 . .
C C36B 1.02177(16) 0.3170(3) 1.09733(14) 0.0297(6) Uani d . . . 1 . .
H H36B 1.0063 0.3664 1.0631 0.036 Uiso calc U . R 1 . .
C C37B 1.04075(16) 0.3658(3) 1.15539(14) 0.0318(7) Uani d . . . 1 . .
H H37B 1.0365 0.449 1.1611 0.038 Uiso calc U . R 1 . .
C C38B 1.06588(16) 0.2945(3) 1.20528(13) 0.0274(6) Uani d . . . 1 . .
C C39B 1.06867(16) 0.1716(3) 1.19822(14) 0.0294(6) Uani d . . . 1 . .
H H39B 1.0844 0.1222 1.2325 0.035 Uiso calc U . R 1 . .
C C40B 1.04836(16) 0.1226(3) 1.14089(14) 0.0295(6) Uani d . . . 1 . .
H H40B 1.0497 0.0388 1.1359 0.035 Uiso calc U . R 1 . .
C C41B 1.13164(16) 0.3482(3) 1.36177(14) 0.0289(6) Uani d . . . 1 . .
C C42B 1.12233(18) 0.4700(3) 1.37143(15) 0.0373(8) Uani d . . . 1 . .
H H42B 1.1049 0.5198 1.3379 0.045 Uiso calc U . R 1 . .
C C43B 1.13828(19) 0.5168(3) 1.42906(15) 0.0417(8) Uani d . . . 1 . .
H H43B 1.1314 0.5992 1.4356 0.05 Uiso calc U . R 1 . .
C C44B 1.16475(17) 0.4443(3) 1.47892(14) 0.0337(7) Uani d . . . 1 . .
C C45B 1.17417(16) 0.3237(3) 1.46965(14) 0.0309(6) Uani d . . . 1 . .
H H45B 1.1918 0.2739 1.5031 0.037 Uiso calc U . R 1 . .
C C46B 1.15752(16) 0.2768(3) 1.41100(14) 0.0296(6) Uani d . . . 1 . .
H H46B 1.164 0.1944 1.4045 0.036 Uiso calc U . R 1 . .
C C47B 1.21363(17) 0.4356(3) 1.58488(14) 0.0330(7) Uani d . . . 1 . .
H H47C 1.2592 0.4048 1.5741 0.04 Uiso calc U . R 1 . .
H H47D 1.1843 0.3674 1.5948 0.04 Uiso calc U . R 1 . .
C C48B 1.22610(18) 0.5174(3) 1.63961(15) 0.0371(7) Uani d . . . 1 . .
H H48C 1.1802 0.5476 1.65 0.044 Uiso calc U . R 1 . .
H H48D 1.2545 0.5863 1.6289 0.044 Uiso calc U . R 1 . .
C C49B 1.26449(18) 0.4540(3) 1.69537(15) 0.0360(7) Uani d . . . 1 . .
H H49C 1.3118 0.4301 1.6855 0.043 Uiso calc U . R 1 . .
H H49D 1.2382 0.3806 1.7028 0.043 Uiso calc U . R 1 . .
C C50B 1.27341(18) 0.5271(3) 1.75464(15) 0.0374(7) Uani d . . . 1 . .
H H50C 1.2263 0.5545 1.7635 0.045 Uiso calc U . R 1 . .
H H50D 1.293 0.4753 1.7892 0.045 Uiso calc U . R 1 . .
C C51B 1.3210(2) 0.6339(3) 1.75229(17) 0.0445(8) Uani d . . . 1 . .
H H51C 1.2982 0.6914 1.7219 0.053 Uiso calc U . R 1 . .
H H51D 1.366 0.6083 1.7379 0.053 Uiso calc U . R 1 . .
C C52B 1.3373(2) 0.6961(3) 1.81554(18) 0.0516(9) Uani d . . . 1 . .
H H52D 1.3595 0.6395 1.846 0.077 Uiso calc U . R 1 . .
H H52E 1.2932 0.7254 1.8291 0.077 Uiso calc U . R 1 . .
H H52F 1.3693 0.763 1.8117 0.077 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C28A . 1.344(4) ?
O1A C3A . 1.464(3) ?
O2A C28A . 1.200(4) ?
O3A C34A . 1.334(4) ?
O3A C33A . 1.454(4) ?
O4A C34A . 1.208(4) ?
O5A C44A . 1.364(4) ?
O5A C47A . 1.434(4) ?
N1A N2A . 1.257(4) ?
N1A C38A . 1.437(4) ?
N2A C41A . 1.417(4) ?
C1A C2A . 1.526(4) ?
C1A C10A . 1.551(4) ?
C1A H1A1 . 0.99 ?
C1A H1A2 . 0.99 ?
C2A C3A . 1.491(5) ?
C2A H2A1 . 0.99 ?
C2A H2A2 . 0.99 ?
C3A C4A . 1.515(4) ?
C3A H3A . 1.0 ?
C4A C5A . 1.515(4) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A C6A . 1.328(5) ?
C5A C10A . 1.521(4) ?
C6A C7A . 1.497(5) ?
C6A H6A . 0.95 ?
C7A C8A . 1.524(5) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C14A . 1.524(4) ?
C8A C9A . 1.539(4) ?
C8A H8A . 1.0 ?
C9A C11A . 1.526(4) ?
C9A C10A . 1.551(4) ?
C9A H9A . 1.0 ?
C10A C19A . 1.542(4) ?
C11A C12A . 1.534(5) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A C13A . 1.529(4) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C14A . 1.533(4) ?
C13A C18A . 1.534(4) ?
C13A C17A . 1.558(4) ?
C14A C15A . 1.523(5) ?
C14A H14A . 1.0 ?
C15A C16A . 1.548(5) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.552(4) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A C20A . 1.531(4) ?
C17A H17A . 1.0 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A C21A . 1.522(5) ?
C20A C22A . 1.541(4) ?
C20A H20A . 1.0 ?
C21A H21A . 0.98 ?
C21A H21B . 0.98 ?
C21A H21C . 0.98 ?
C22A C23A . 1.527(4) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A C24A . 1.518(4) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.532(5) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C27A . 1.511(6) ?
C25A C26A . 1.519(6) ?
C25A H25A . 1.0 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A C29A . 1.511(4) ?
C29A C30A . 1.518(4) ?
C29A H29A . 0.99 ?
C29A H29B . 0.99 ?
C30A C31A . 1.529(4) ?
C30A H30A . 0.99 ?
C30A H30B . 0.99 ?
C31A C32A . 1.524(4) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.507(4) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A C35A . 1.490(4) ?
C35A C36A . 1.398(4) ?
C35A C40A . 1.400(4) ?
C36A C37A . 1.389(4) ?
C36A H36A . 0.95 ?
C37A C38A . 1.391(4) ?
C37A H37A . 0.95 ?
C38A C39A . 1.395(4) ?
C39A C40A . 1.379(4) ?
C39A H39A . 0.95 ?
C40A H40A . 0.95 ?
C41A C46A . 1.385(5) ?
C41A C42A . 1.400(4) ?
C42A C43A . 1.373(5) ?
C42A H42A . 0.95 ?
C43A C44A . 1.402(5) ?
C43A H43A . 0.95 ?
C44A C45A . 1.383(4) ?
C45A C46A . 1.386(5) ?
C45A H45A . 0.95 ?
C46A H46A . 0.95 ?
C47A C48A . 1.511(4) ?
C47A H47A . 0.99 ?
C47A H47B . 0.99 ?
C48A C49A . 1.510(5) ?
C48A H48A . 0.99 ?
C48A H48B . 0.99 ?
C49A C50A . 1.522(4) ?
C49A H49A . 0.99 ?
C49A H49B . 0.99 ?
C50A C51A . 1.520(5) ?
C50A H50A . 0.99 ?
C50A H50B . 0.99 ?
C51A C52A . 1.517(5) ?
C51A H51A . 0.99 ?
C51A H51B . 0.99 ?
C52A H52A . 0.98 ?
C52A H52B . 0.98 ?
C52A H52C . 0.98 ?
O1B C28B . 1.342(4) ?
O1B C3B . 1.462(3) ?
O2B C28B . 1.199(4) ?
O3B C34B . 1.340(3) ?
O3B C33B . 1.446(4) ?
O4B C34B . 1.201(4) ?
O5B C44B . 1.361(4) ?
O5B C47B . 1.428(4) ?
N1B N2B . 1.261(3) ?
N1B C38B . 1.423(4) ?
N2B C41B . 1.410(4) ?
C1B C2B . 1.525(4) ?
C1B C10B . 1.542(4) ?
C1B H1B1 . 0.99 ?
C1B H1B2 . 0.99 ?
C2B C3B . 1.506(4) ?
C2B H2B1 . 0.99 ?
C2B H2B2 . 0.99 ?
C3B C4B . 1.521(4) ?
C3B H3B . 1.0 ?
C4B C5B . 1.518(4) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B C6B . 1.327(4) ?
C5B C10B . 1.529(4) ?
C6B C7B . 1.498(4) ?
C6B H6B . 0.95 ?
C7B C8B . 1.530(4) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C14B . 1.520(4) ?
C8B C9B . 1.539(4) ?
C8B H8B . 1.0 ?
C9B C11B . 1.528(4) ?
C9B C10B . 1.552(4) ?
C9B H9B . 1.0 ?
C10B C19B . 1.543(4) ?
C11B C12B . 1.534(4) ?
C11B H11C . 0.99 ?
C11B H11D . 0.99 ?
C12B C13B . 1.531(4) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C13B C18B . 1.538(4) ?
C13B C14B . 1.549(4) ?
C13B C17B . 1.553(4) ?
C14B C15B . 1.531(4) ?
C14B H14B . 1.0 ?
C15B C16B . 1.551(4) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.549(4) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B C20B . 1.541(4) ?
C17B H17B . 1.0 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C20B C21B . 1.527(5) ?
C20B C22B . 1.541(4) ?
C20B H20B . 1.0 ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C22B C23B . 1.529(4) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B C24B . 1.528(5) ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C24B C25B . 1.532(5) ?
C24B H24C . 0.99 ?
C24B H24D . 0.99 ?
C25B C26B . 1.450(7) ?
C25B C27B . 1.547(6) ?
C25B H25B . 1.0 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B C29B . 1.508(4) ?
C29B C30B . 1.517(4) ?
C29B H29C . 0.99 ?
C29B H29D . 0.99 ?
C30B C31B . 1.532(4) ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C31B C32B . 1.525(4) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.508(4) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B C35B . 1.491(4) ?
C35B C40B . 1.394(4) ?
C35B C36B . 1.397(4) ?
C36B C37B . 1.388(4) ?
C36B H36B . 0.95 ?
C37B C38B . 1.390(4) ?
C37B H37B . 0.95 ?
C38B C39B . 1.395(4) ?
C39B C40B . 1.379(4) ?
C39B H39B . 0.95 ?
C40B H40B . 0.95 ?
C41B C46B . 1.384(4) ?
C41B C42B . 1.402(4) ?
C42B C43B . 1.364(5) ?
C42B H42B . 0.95 ?
C43B C44B . 1.405(5) ?
C43B H43B . 0.95 ?
C44B C45B . 1.388(4) ?
C45B C46B . 1.385(4) ?
C45B H45B . 0.95 ?
C46B H46B . 0.95 ?
C47B C48B . 1.504(4) ?
C47B H47C . 0.99 ?
C47B H47D . 0.99 ?
C48B C49B . 1.521(4) ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?
C49B C50B . 1.525(4) ?
C49B H49C . 0.99 ?
C49B H49D . 0.99 ?
C50B C51B . 1.511(5) ?
C50B H50C . 0.99 ?
C50B H50D . 0.99 ?
C51B C52B . 1.546(5) ?
C51B H51C . 0.99 ?
C51B H51D . 0.99 ?
C52B H52D . 0.98 ?
C52B H52E . 0.98 ?
C52B H52F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28A O1A C3A . . 116.8(2) ?
C34A O3A C33A . . 116.4(2) ?
C44A O5A C47A . . 116.8(2) ?
N2A N1A C38A . . 112.5(2) ?
N1A N2A C41A . . 115.9(3) ?
C2A C1A C10A . . 114.7(3) ?
C2A C1A H1A1 . . 108.6 ?
C10A C1A H1A1 . . 108.6 ?
C2A C1A H1A2 . . 108.6 ?
C10A C1A H1A2 . . 108.6 ?
H1A1 C1A H1A2 . . 107.6 ?
C3A C2A C1A . . 109.6(3) ?
C3A C2A H2A1 . . 109.7 ?
C1A C2A H2A1 . . 109.7 ?
C3A C2A H2A2 . . 109.7 ?
C1A C2A H2A2 . . 109.7 ?
H2A1 C2A H2A2 . . 108.2 ?
O1A C3A C2A . . 110.6(2) ?
O1A C3A C4A . . 107.1(2) ?
C2A C3A C4A . . 111.0(3) ?
O1A C3A H3A . . 109.4 ?
C2A C3A H3A . . 109.4 ?
C4A C3A H3A . . 109.4 ?
C3A C4A C5A . . 110.7(2) ?
C3A C4A H4A1 . . 109.5 ?
C5A C4A H4A1 . . 109.5 ?
C3A C4A H4A2 . . 109.5 ?
C5A C4A H4A2 . . 109.5 ?
H4A1 C4A H4A2 . . 108.1 ?
C6A C5A C4A . . 120.7(3) ?
C6A C5A C10A . . 122.3(3) ?
C4A C5A C10A . . 117.0(3) ?
C5A C6A C7A . . 125.2(3) ?
C5A C6A H6A . . 117.4 ?
C7A C6A H6A . . 117.4 ?
C6A C7A C8A . . 113.4(3) ?
C6A C7A H7A1 . . 108.9 ?
C8A C7A H7A1 . . 108.9 ?
C6A C7A H7A2 . . 108.9 ?
C8A C7A H7A2 . . 108.9 ?
H7A1 C7A H7A2 . . 107.7 ?
C7A C8A C14A . . 111.6(3) ?
C7A C8A C9A . . 109.4(3) ?
C14A C8A C9A . . 109.7(2) ?
C7A C8A H8A . . 108.7 ?
C14A C8A H8A . . 108.7 ?
C9A C8A H8A . . 108.7 ?
C11A C9A C8A . . 112.3(2) ?
C11A C9A C10A . . 113.7(2) ?
C8A C9A C10A . . 112.3(2) ?
C11A C9A H9A . . 106.0 ?
C8A C9A H9A . . 106.0 ?
C10A C9A H9A . . 106.0 ?
C5A C10A C19A . . 108.3(3) ?
C5A C10A C9A . . 110.2(2) ?
C19A C10A C9A . . 111.5(2) ?
C5A C10A C1A . . 109.2(2) ?
C19A C10A C1A . . 109.3(3) ?
C9A C10A C1A . . 108.4(2) ?
C9A C11A C12A . . 114.8(3) ?
C9A C11A H11A . . 108.6 ?
C12A C11A H11A . . 108.6 ?
C9A C11A H11B . . 108.6 ?
C12A C11A H11B . . 108.6 ?
H11A C11A H11B . . 107.5 ?
C13A C12A C11A . . 111.5(3) ?
C13A C12A H12A . . 109.3 ?
C11A C12A H12A . . 109.3 ?
C13A C12A H12B . . 109.3 ?
C11A C12A H12B . . 109.3 ?
H12A C12A H12B . . 108.0 ?
C12A C13A C14A . . 106.3(2) ?
C12A C13A C18A . . 110.7(3) ?
C14A C13A C18A . . 111.7(3) ?
C12A C13A C17A . . 116.7(3) ?
C14A C13A C17A . . 100.7(2) ?
C18A C13A C17A . . 110.3(2) ?
C15A C14A C8A . . 118.1(3) ?
C15A C14A C13A . . 104.3(3) ?
C8A C14A C13A . . 115.6(2) ?
C15A C14A H14A . . 106.0 ?
C8A C14A H14A . . 106.0 ?
C13A C14A H14A . . 106.0 ?
C14A C15A C16A . . 103.7(3) ?
C14A C15A H15A . . 111.0 ?
C16A C15A H15A . . 111.0 ?
C14A C15A H15B . . 111.0 ?
C16A C15A H15B . . 111.0 ?
H15A C15A H15B . . 109.0 ?
C15A C16A C17A . . 107.2(3) ?
C15A C16A H16A . . 110.3 ?
C17A C16A H16A . . 110.3 ?
C15A C16A H16B . . 110.3 ?
C17A C16A H16B . . 110.3 ?
H16A C16A H16B . . 108.5 ?
C20A C17A C16A . . 113.2(3) ?
C20A C17A C13A . . 119.1(3) ?
C16A C17A C13A . . 103.2(2) ?
C20A C17A H17A . . 106.9 ?
C16A C17A H17A . . 106.9 ?
C13A C17A H17A . . 106.9 ?
C13A C18A H18A . . 109.5 ?
C13A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C13A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C10A C19A H19A . . 109.5 ?
C10A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C10A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C21A C20A C17A . . 112.5(3) ?
C21A C20A C22A . . 109.8(3) ?
C17A C20A C22A . . 111.2(3) ?
C21A C20A H20A . . 107.7 ?
C17A C20A H20A . . 107.7 ?
C22A C20A H20A . . 107.7 ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
C23A C22A C20A . . 114.6(3) ?
C23A C22A H22A . . 108.6 ?
C20A C22A H22A . . 108.6 ?
C23A C22A H22B . . 108.6 ?
C20A C22A H22B . . 108.6 ?
H22A C22A H22B . . 107.6 ?
C24A C23A C22A . . 112.8(3) ?
C24A C23A H23A . . 109.0 ?
C22A C23A H23A . . 109.0 ?
C24A C23A H23B . . 109.0 ?
C22A C23A H23B . . 109.0 ?
H23A C23A H23B . . 107.8 ?
C23A C24A C25A . . 115.5(3) ?
C23A C24A H24A . . 108.4 ?
C25A C24A H24A . . 108.4 ?
C23A C24A H24B . . 108.4 ?
C25A C24A H24B . . 108.4 ?
H24A C24A H24B . . 107.5 ?
C27A C25A C26A . . 110.8(3) ?
C27A C25A C24A . . 111.8(3) ?
C26A C25A C24A . . 112.4(3) ?
C27A C25A H25A . . 107.1 ?
C26A C25A H25A . . 107.1 ?
C24A C25A H25A . . 107.1 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
O2A C28A O1A . . 124.7(3) ?
O2A C28A C29A . . 125.5(3) ?
O1A C28A C29A . . 109.8(3) ?
C28A C29A C30A . . 114.9(3) ?
C28A C29A H29A . . 108.6 ?
C30A C29A H29A . . 108.6 ?
C28A C29A H29B . . 108.6 ?
C30A C29A H29B . . 108.6 ?
H29A C29A H29B . . 107.5 ?
C29A C30A C31A . . 110.4(3) ?
C29A C30A H30A . . 109.6 ?
C31A C30A H30A . . 109.6 ?
C29A C30A H30B . . 109.6 ?
C31A C30A H30B . . 109.6 ?
H30A C30A H30B . . 108.1 ?
C32A C31A C30A . . 113.6(3) ?
C32A C31A H31A . . 108.8 ?
C30A C31A H31A . . 108.8 ?
C32A C31A H31B . . 108.8 ?
C30A C31A H31B . . 108.8 ?
H31A C31A H31B . . 107.7 ?
C33A C32A C31A . . 110.9(3) ?
C33A C32A H32A . . 109.5 ?
C31A C32A H32A . . 109.5 ?
C33A C32A H32B . . 109.5 ?
C31A C32A H32B . . 109.5 ?
H32A C32A H32B . . 108.0 ?
O3A C33A C32A . . 107.4(2) ?
O3A C33A H33A . . 110.2 ?
C32A C33A H33A . . 110.2 ?
O3A C33A H33B . . 110.2 ?
C32A C33A H33B . . 110.2 ?
H33A C33A H33B . . 108.5 ?
O4A C34A O3A . . 123.7(3) ?
O4A C34A C35A . . 124.1(3) ?
O3A C34A C35A . . 112.2(3) ?
C36A C35A C40A . . 119.5(3) ?
C36A C35A C34A . . 122.4(3) ?
C40A C35A C34A . . 118.1(3) ?
C37A C36A C35A . . 119.3(3) ?
C37A C36A H36A . . 120.4 ?
C35A C36A H36A . . 120.4 ?
C36A C37A C38A . . 120.7(3) ?
C36A C37A H37A . . 119.6 ?
C38A C37A H37A . . 119.6 ?
C37A C38A C39A . . 120.0(3) ?
C37A C38A N1A . . 115.8(3) ?
C39A C38A N1A . . 124.1(3) ?
C40A C39A C38A . . 119.4(3) ?
C40A C39A H39A . . 120.3 ?
C38A C39A H39A . . 120.3 ?
C39A C40A C35A . . 121.0(3) ?
C39A C40A H40A . . 119.5 ?
C35A C40A H40A . . 119.5 ?
C46A C41A C42A . . 119.1(3) ?
C46A C41A N2A . . 115.2(3) ?
C42A C41A N2A . . 125.7(3) ?
C43A C42A C41A . . 120.0(3) ?
C43A C42A H42A . . 120.0 ?
C41A C42A H42A . . 120.0 ?
C42A C43A C44A . . 120.6(3) ?
C42A C43A H43A . . 119.7 ?
C44A C43A H43A . . 119.7 ?
O5A C44A C45A . . 124.0(3) ?
O5A C44A C43A . . 116.6(3) ?
C45A C44A C43A . . 119.4(3) ?
C44A C45A C46A . . 119.8(3) ?
C44A C45A H45A . . 120.1 ?
C46A C45A H45A . . 120.1 ?
C41A C46A C45A . . 121.1(3) ?
C41A C46A H46A . . 119.5 ?
C45A C46A H46A . . 119.5 ?
O5A C47A C48A . . 109.5(3) ?
O5A C47A H47A . . 109.8 ?
C48A C47A H47A . . 109.8 ?
O5A C47A H47B . . 109.8 ?
C48A C47A H47B . . 109.8 ?
H47A C47A H47B . . 108.2 ?
C49A C48A C47A . . 115.9(3) ?
C49A C48A H48A . . 108.3 ?
C47A C48A H48A . . 108.3 ?
C49A C48A H48B . . 108.3 ?
C47A C48A H48B . . 108.3 ?
H48A C48A H48B . . 107.4 ?
C48A C49A C50A . . 112.1(3) ?
C48A C49A H49A . . 109.2 ?
C50A C49A H49A . . 109.2 ?
C48A C49A H49B . . 109.2 ?
C50A C49A H49B . . 109.2 ?
H49A C49A H49B . . 107.9 ?
C51A C50A C49A . . 114.8(3) ?
C51A C50A H50A . . 108.6 ?
C49A C50A H50A . . 108.6 ?
C51A C50A H50B . . 108.6 ?
C49A C50A H50B . . 108.6 ?
H50A C50A H50B . . 107.6 ?
C52A C51A C50A . . 112.6(3) ?
C52A C51A H51A . . 109.1 ?
C50A C51A H51A . . 109.1 ?
C52A C51A H51B . . 109.1 ?
C50A C51A H51B . . 109.1 ?
H51A C51A H51B . . 107.8 ?
C51A C52A H52A . . 109.5 ?
C51A C52A H52B . . 109.5 ?
H52A C52A H52B . . 109.5 ?
C51A C52A H52C . . 109.5 ?
H52A C52A H52C . . 109.5 ?
H52B C52A H52C . . 109.5 ?
C28B O1B C3B . . 118.9(2) ?
C34B O3B C33B . . 116.1(2) ?
C44B O5B C47B . . 117.8(2) ?
N2B N1B C38B . . 113.8(2) ?
N1B N2B C41B . . 114.9(2) ?
C2B C1B C10B . . 114.7(3) ?
C2B C1B H1B1 . . 108.6 ?
C10B C1B H1B1 . . 108.6 ?
C2B C1B H1B2 . . 108.6 ?
C10B C1B H1B2 . . 108.6 ?
H1B1 C1B H1B2 . . 107.6 ?
C3B C2B C1B . . 109.9(2) ?
C3B C2B H2B1 . . 109.7 ?
C1B C2B H2B1 . . 109.7 ?
C3B C2B H2B2 . . 109.7 ?
C1B C2B H2B2 . . 109.7 ?
H2B1 C2B H2B2 . . 108.2 ?
O1B C3B C2B . . 105.2(2) ?
O1B C3B C4B . . 109.9(2) ?
C2B C3B C4B . . 110.9(3) ?
O1B C3B H3B . . 110.2 ?
C2B C3B H3B . . 110.2 ?
C4B C3B H3B . . 110.2 ?
C5B C4B C3B . . 111.9(2) ?
C5B C4B H4B1 . . 109.2 ?
C3B C4B H4B1 . . 109.2 ?
C5B C4B H4B2 . . 109.2 ?
C3B C4B H4B2 . . 109.2 ?
H4B1 C4B H4B2 . . 107.9 ?
C6B C5B C4B . . 121.0(3) ?
C6B C5B C10B . . 122.2(3) ?
C4B C5B C10B . . 116.8(2) ?
C5B C6B C7B . . 125.3(3) ?
C5B C6B H6B . . 117.4 ?
C7B C6B H6B . . 117.4 ?
C6B C7B C8B . . 114.3(2) ?
C6B C7B H7B1 . . 108.7 ?
C8B C7B H7B1 . . 108.7 ?
C6B C7B H7B2 . . 108.7 ?
C8B C7B H7B2 . . 108.7 ?
H7B1 C7B H7B2 . . 107.6 ?
C14B C8B C7B . . 110.8(2) ?
C14B C8B C9B . . 108.8(2) ?
C7B C8B C9B . . 110.0(2) ?
C14B C8B H8B . . 109.1 ?
C7B C8B H8B . . 109.1 ?
C9B C8B H8B . . 109.1 ?
C11B C9B C8B . . 111.1(2) ?
C11B C9B C10B . . 113.3(2) ?
C8B C9B C10B . . 112.9(2) ?
C11B C9B H9B . . 106.3 ?
C8B C9B H9B . . 106.3 ?
C10B C9B H9B . . 106.3 ?
C5B C10B C1B . . 108.9(2) ?
C5B C10B C19B . . 108.6(2) ?
C1B C10B C19B . . 109.8(2) ?
C5B C10B C9B . . 110.0(2) ?
C1B C10B C9B . . 107.8(2) ?
C19B C10B C9B . . 111.8(2) ?
C9B C11B C12B . . 113.7(2) ?
C9B C11B H11C . . 108.8 ?
C12B C11B H11C . . 108.8 ?
C9B C11B H11D . . 108.8 ?
C12B C11B H11D . . 108.8 ?
H11C C11B H11D . . 107.7 ?
C13B C12B C11B . . 110.8(3) ?
C13B C12B H12C . . 109.5 ?
C11B C12B H12C . . 109.5 ?
C13B C12B H12D . . 109.5 ?
C11B C12B H12D . . 109.5 ?
H12C C12B H12D . . 108.1 ?
C12B C13B C18B . . 110.7(2) ?
C12B C13B C14B . . 107.4(2) ?
C18B C13B C14B . . 112.2(3) ?
C12B C13B C17B . . 116.4(3) ?
C18B C13B C17B . . 110.2(2) ?
C14B C13B C17B . . 99.5(2) ?
C8B C14B C15B . . 119.5(3) ?
C8B C14B C13B . . 116.1(2) ?
C15B C14B C13B . . 103.7(2) ?
C8B C14B H14B . . 105.5 ?
C15B C14B H14B . . 105.5 ?
C13B C14B H14B . . 105.5 ?
C14B C15B C16B . . 103.4(2) ?
C14B C15B H15C . . 111.1 ?
C16B C15B H15C . . 111.1 ?
C14B C15B H15D . . 111.1 ?
C16B C15B H15D . . 111.1 ?
H15C C15B H15D . . 109.0 ?
C17B C16B C15B . . 106.9(2) ?
C17B C16B H16C . . 110.3 ?
C15B C16B H16C . . 110.3 ?
C17B C16B H16D . . 110.3 ?
C15B C16B H16D . . 110.3 ?
H16C C16B H16D . . 108.6 ?
C20B C17B C16B . . 112.7(2) ?
C20B C17B C13B . . 120.5(2) ?
C16B C17B C13B . . 103.3(2) ?
C20B C17B H17B . . 106.5 ?
C16B C17B H17B . . 106.5 ?
C13B C17B H17B . . 106.5 ?
C13B C18B H18D . . 109.5 ?
C13B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C13B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C10B C19B H19D . . 109.5 ?
C10B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C10B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C21B C20B C22B . . 110.2(3) ?
C21B C20B C17B . . 113.2(3) ?
C22B C20B C17B . . 108.7(2) ?
C21B C20B H20B . . 108.2 ?
C22B C20B H20B . . 108.2 ?
C17B C20B H20B . . 108.2 ?
C20B C21B H21D . . 109.5 ?
C20B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C23B C22B C20B . . 116.1(3) ?
C23B C22B H22C . . 108.3 ?
C20B C22B H22C . . 108.3 ?
C23B C22B H22D . . 108.3 ?
C20B C22B H22D . . 108.3 ?
H22C C22B H22D . . 107.4 ?
C24B C23B C22B . . 111.3(3) ?
C24B C23B H23C . . 109.4 ?
C22B C23B H23C . . 109.4 ?
C24B C23B H23D . . 109.4 ?
C22B C23B H23D . . 109.4 ?
H23C C23B H23D . . 108.0 ?
C23B C24B C25B . . 115.7(3) ?
C23B C24B H24C . . 108.4 ?
C25B C24B H24C . . 108.4 ?
C23B C24B H24D . . 108.4 ?
C25B C24B H24D . . 108.4 ?
H24C C24B H24D . . 107.4 ?
C26B C25B C24B . . 116.4(4) ?
C26B C25B C27B . . 114.0(4) ?
C24B C25B C27B . . 108.3(4) ?
C26B C25B H25B . . 105.7 ?
C24B C25B H25B . . 105.7 ?
C27B C25B H25B . . 105.7 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
O2B C28B O1B . . 124.4(3) ?
O2B C28B C29B . . 126.1(3) ?
O1B C28B C29B . . 109.5(2) ?
C28B C29B C30B . . 115.0(2) ?
C28B C29B H29C . . 108.5 ?
C30B C29B H29C . . 108.5 ?
C28B C29B H29D . . 108.5 ?
C30B C29B H29D . . 108.5 ?
H29C C29B H29D . . 107.5 ?
C29B C30B C31B . . 110.9(2) ?
C29B C30B H30C . . 109.5 ?
C31B C30B H30C . . 109.5 ?
C29B C30B H30D . . 109.5 ?
C31B C30B H30D . . 109.5 ?
H30C C30B H30D . . 108.0 ?
C32B C31B C30B . . 113.5(2) ?
C32B C31B H31C . . 108.9 ?
C30B C31B H31C . . 108.9 ?
C32B C31B H31D . . 108.9 ?
C30B C31B H31D . . 108.9 ?
H31C C31B H31D . . 107.7 ?
C33B C32B C31B . . 111.3(2) ?
C33B C32B H32C . . 109.4 ?
C31B C32B H32C . . 109.4 ?
C33B C32B H32D . . 109.4 ?
C31B C32B H32D . . 109.4 ?
H32C C32B H32D . . 108.0 ?
O3B C33B C32B . . 107.3(2) ?
O3B C33B H33C . . 110.3 ?
C32B C33B H33C . . 110.3 ?
O3B C33B H33D . . 110.3 ?
C32B C33B H33D . . 110.3 ?
H33C C33B H33D . . 108.5 ?
O4B C34B O3B . . 123.5(3) ?
O4B C34B C35B . . 124.8(3) ?
O3B C34B C35B . . 111.6(2) ?
C40B C35B C36B . . 119.9(3) ?
C40B C35B C34B . . 118.3(2) ?
C36B C35B C34B . . 121.7(3) ?
C37B C36B C35B . . 118.9(3) ?
C37B C36B H36B . . 120.6 ?
C35B C36B H36B . . 120.6 ?
C36B C37B C38B . . 120.9(3) ?
C36B C37B H37B . . 119.6 ?
C38B C37B H37B . . 119.6 ?
C37B C38B C39B . . 120.0(3) ?
C37B C38B N1B . . 115.4(3) ?
C39B C38B N1B . . 124.6(3) ?
C40B C39B C38B . . 119.1(3) ?
C40B C39B H39B . . 120.4 ?
C38B C39B H39B . . 120.4 ?
C39B C40B C35B . . 121.0(3) ?
C39B C40B H40B . . 119.5 ?
C35B C40B H40B . . 119.5 ?
C46B C41B C42B . . 119.4(3) ?
C46B C41B N2B . . 116.3(3) ?
C42B C41B N2B . . 124.2(3) ?
C43B C42B C41B . . 119.9(3) ?
C43B C42B H42B . . 120.1 ?
C41B C42B H42B . . 120.1 ?
C42B C43B C44B . . 120.6(3) ?
C42B C43B H43B . . 119.7 ?
C44B C43B H43B . . 119.7 ?
O5B C44B C45B . . 125.0(3) ?
O5B C44B C43B . . 115.2(3) ?
C45B C44B C43B . . 119.8(3) ?
C46B C45B C44B . . 119.2(3) ?
C46B C45B H45B . . 120.4 ?
C44B C45B H45B . . 120.4 ?
C41B C46B C45B . . 121.1(3) ?
C41B C46B H46B . . 119.4 ?
C45B C46B H46B . . 119.4 ?
O5B C47B C48B . . 108.3(2) ?
O5B C47B H47C . . 110.0 ?
C48B C47B H47C . . 110.0 ?
O5B C47B H47D . . 110.0 ?
C48B C47B H47D . . 110.0 ?
H47C C47B H47D . . 108.4 ?
C47B C48B C49B . . 111.2(3) ?
C47B C48B H48C . . 109.4 ?
C49B C48B H48C . . 109.4 ?
C47B C48B H48D . . 109.4 ?
C49B C48B H48D . . 109.4 ?
H48C C48B H48D . . 108.0 ?
C48B C49B C50B . . 114.8(3) ?
C48B C49B H49C . . 108.6 ?
C50B C49B H49C . . 108.6 ?
C48B C49B H49D . . 108.6 ?
C50B C49B H49D . . 108.6 ?
H49C C49B H49D . . 107.6 ?
C51B C50B C49B . . 114.1(3) ?
C51B C50B H50C . . 108.7 ?
C49B C50B H50C . . 108.7 ?
C51B C50B H50D . . 108.7 ?
C49B C50B H50D . . 108.7 ?
H50C C50B H50D . . 107.6 ?
C50B C51B C52B . . 112.8(3) ?
C50B C51B H51C . . 109.0 ?
C52B C51B H51C . . 109.0 ?
C50B C51B H51D . . 109.0 ?
C52B C51B H51D . . 109.0 ?
H51C C51B H51D . . 107.8 ?
C51B C52B H52D . . 109.5 ?
C51B C52B H52E . . 109.5 ?
H52D C52B H52E . . 109.5 ?
C51B C52B H52F . . 109.5 ?
H52D C52B H52F . . 109.5 ?
H52E C52B H52F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C38A N1A N2A C41A . . . . -179.8(3) ?
C10A C1A C2A C3A . . . . -56.3(4) ?
C28A O1A C3A C2A . . . . 86.2(3) ?
C28A O1A C3A C4A . . . . -152.7(3) ?
C1A C2A C3A O1A . . . . 179.0(2) ?
C1A C2A C3A C4A . . . . 60.3(3) ?
O1A C3A C4A C5A . . . . -178.0(2) ?
C2A C3A C4A C5A . . . . -57.2(3) ?
C3A C4A C5A C6A . . . . -130.5(3) ?
C3A C4A C5A C10A . . . . 50.4(4) ?
C4A C5A C6A C7A . . . . -179.3(3) ?
C10A C5A C6A C7A . . . . -0.3(5) ?
C5A C6A C7A C8A . . . . 12.6(5) ?
C6A C7A C8A C14A . . . . -162.8(3) ?
C6A C7A C8A C9A . . . . -41.3(4) ?
C7A C8A C9A C11A . . . . -170.0(3) ?
C14A C8A C9A C11A . . . . -47.3(3) ?
C7A C8A C9A C10A . . . . 60.5(3) ?
C14A C8A C9A C10A . . . . -176.8(2) ?
C6A C5A C10A C19A . . . . -104.5(3) ?
C4A C5A C10A C19A . . . . 74.6(3) ?
C6A C5A C10A C9A . . . . 17.7(4) ?
C4A C5A C10A C9A . . . . -163.2(2) ?
C6A C5A C10A C1A . . . . 136.6(3) ?
C4A C5A C10A C1A . . . . -44.3(3) ?
C11A C9A C10A C5A . . . . -176.5(3) ?
C8A C9A C10A C5A . . . . -47.7(3) ?
C11A C9A C10A C19A . . . . -56.2(4) ?
C8A C9A C10A C19A . . . . 72.6(3) ?
C11A C9A C10A C1A . . . . 64.1(3) ?
C8A C9A C10A C1A . . . . -167.1(3) ?
C2A C1A C10A C5A . . . . 46.9(4) ?
C2A C1A C10A C19A . . . . -71.4(3) ?
C2A C1A C10A C9A . . . . 166.9(3) ?
C8A C9A C11A C12A . . . . 48.5(4) ?
C10A C9A C11A C12A . . . . 177.3(3) ?
C9A C11A C12A C13A . . . . -54.0(4) ?
C11A C12A C13A C14A . . . . 56.3(4) ?
C11A C12A C13A C18A . . . . -65.2(4) ?
C11A C12A C13A C17A . . . . 167.6(3) ?
C7A C8A C14A C15A . . . . -57.8(4) ?
C9A C8A C14A C15A . . . . -179.1(3) ?
C7A C8A C14A C13A . . . . 177.7(3) ?
C9A C8A C14A C13A . . . . 56.3(3) ?
C12A C13A C14A C15A . . . . 168.2(3) ?
C18A C13A C14A C15A . . . . -71.0(3) ?
C17A C13A C14A C15A . . . . 46.1(3) ?
C12A C13A C14A C8A . . . . -60.4(3) ?
C18A C13A C14A C8A . . . . 60.4(3) ?
C17A C13A C14A C8A . . . . 177.5(2) ?
C8A C14A C15A C16A . . . . -164.4(3) ?
C13A C14A C15A C16A . . . . -34.4(4) ?
C14A C15A C16A C17A . . . . 9.2(4) ?
C15A C16A C17A C20A . . . . 148.8(3) ?
C15A C16A C17A C13A . . . . 18.7(4) ?
C12A C13A C17A C20A . . . . 80.2(4) ?
C14A C13A C17A C20A . . . . -165.3(3) ?
C18A C13A C17A C20A . . . . -47.2(4) ?
C12A C13A C17A C16A . . . . -153.5(3) ?
C14A C13A C17A C16A . . . . -39.0(3) ?
C18A C13A C17A C16A . . . . 79.1(3) ?
C16A C17A C20A C21A . . . . -175.9(3) ?
C13A C17A C20A C21A . . . . -54.4(4) ?
C16A C17A C20A C22A . . . . 60.5(3) ?
C13A C17A C20A C22A . . . . -178.0(3) ?
C21A C20A C22A C23A . . . . 67.1(4) ?
C17A C20A C22A C23A . . . . -167.8(3) ?
C20A C22A C23A C24A . . . . -171.1(3) ?
C22A C23A C24A C25A . . . . -177.4(3) ?
C23A C24A C25A C27A . . . . 66.7(4) ?
C23A C24A C25A C26A . . . . -58.7(4) ?
C3A O1A C28A O2A . . . . 2.1(5) ?
C3A O1A C28A C29A . . . . -177.3(3) ?
O2A C28A C29A C30A . . . . 13.6(5) ?
O1A C28A C29A C30A . . . . -167.1(3) ?
C28A C29A C30A C31A . . . . -179.4(3) ?
C29A C30A C31A C32A . . . . -174.5(3) ?
C30A C31A C32A C33A . . . . 179.4(3) ?
C34A O3A C33A C32A . . . . -171.4(3) ?
C31A C32A C33A O3A . . . . -177.0(3) ?
C33A O3A C34A O4A . . . . 1.0(5) ?
C33A O3A C34A C35A . . . . 179.9(2) ?
O4A C34A C35A C36A . . . . 175.4(3) ?
O3A C34A C35A C36A . . . . -3.5(4) ?
O4A C34A C35A C40A . . . . -4.3(5) ?
O3A C34A C35A C40A . . . . 176.8(3) ?
C40A C35A C36A C37A . . . . 1.3(5) ?
C34A C35A C36A C37A . . . . -178.3(3) ?
C35A C36A C37A C38A . . . . 0.1(5) ?
C36A C37A C38A C39A . . . . -1.8(5) ?
C36A C37A C38A N1A . . . . 179.0(3) ?
N2A N1A C38A C37A . . . . 177.8(3) ?
N2A N1A C38A C39A . . . . -1.4(4) ?
C37A C38A C39A C40A . . . . 2.0(5) ?
N1A C38A C39A C40A . . . . -178.8(3) ?
C38A C39A C40A C35A . . . . -0.6(5) ?
C36A C35A C40A C39A . . . . -1.1(5) ?
C34A C35A C40A C39A . . . . 178.6(3) ?
N1A N2A C41A C46A . . . . 173.1(3) ?
N1A N2A C41A C42A . . . . -6.2(5) ?
C46A C41A C42A C43A . . . . -0.5(5) ?
N2A C41A C42A C43A . . . . 178.7(3) ?
C41A C42A C43A C44A . . . . -0.6(5) ?
C47A O5A C44A C45A . . . . -10.5(5) ?
C47A O5A C44A C43A . . . . 169.3(3) ?
C42A C43A C44A O5A . . . . -178.5(3) ?
C42A C43A C44A C45A . . . . 1.2(5) ?
O5A C44A C45A C46A . . . . 178.9(3) ?
C43A C44A C45A C46A . . . . -0.9(5) ?
C42A C41A C46A C45A . . . . 0.9(5) ?
N2A C41A C46A C45A . . . . -178.5(3) ?
C44A C45A C46A C41A . . . . -0.2(6) ?
C44A O5A C47A C48A . . . . -169.1(3) ?
O5A C47A C48A C49A . . . . -78.8(4) ?
C47A C48A C49A C50A . . . . 179.2(3) ?
C48A C49A C50A C51A . . . . 174.7(3) ?
C49A C50A C51A C52A . . . . -173.2(3) ?
C38B N1B N2B C41B . . . . -178.0(3) ?
C10B C1B C2B C3B . . . . -57.6(4) ?
C28B O1B C3B C2B . . . . 149.4(3) ?
C28B O1B C3B C4B . . . . -91.0(3) ?
C1B C2B C3B O1B . . . . 177.2(2) ?
C1B C2B C3B C4B . . . . 58.3(3) ?
O1B C3B C4B C5B . . . . -170.3(2) ?
C2B C3B C4B C5B . . . . -54.3(3) ?
C3B C4B C5B C6B . . . . -133.0(3) ?
C3B C4B C5B C10B . . . . 49.1(3) ?
C4B C5B C6B C7B . . . . -177.4(3) ?
C10B C5B C6B C7B . . . . 0.4(5) ?
C5B C6B C7B C8B . . . . 8.9(4) ?
C6B C7B C8B C14B . . . . -157.2(3) ?
C6B C7B C8B C9B . . . . -36.9(3) ?
C14B C8B C9B C11B . . . . -51.8(3) ?
C7B C8B C9B C11B . . . . -173.3(2) ?
C14B C8B C9B C10B . . . . 179.5(2) ?
C7B C8B C9B C10B . . . . 58.1(3) ?
C6B C5B C10B C1B . . . . 137.0(3) ?
C4B C5B C10B C1B . . . . -45.1(3) ?
C6B C5B C10B C19B . . . . -103.5(3) ?
C4B C5B C10B C19B . . . . 74.3(3) ?
C6B C5B C10B C9B . . . . 19.1(4) ?
C4B C5B C10B C9B . . . . -163.1(2) ?
C2B C1B C10B C5B . . . . 49.2(3) ?
C2B C1B C10B C19B . . . . -69.5(3) ?
C2B C1B C10B C9B . . . . 168.6(2) ?
C11B C9B C10B C5B . . . . -175.8(2) ?
C8B C9B C10B C5B . . . . -48.3(3) ?
C11B C9B C10B C1B . . . . 65.6(3) ?
C8B C9B C10B C1B . . . . -166.9(2) ?
C11B C9B C10B C19B . . . . -55.1(3) ?
C8B C9B C10B C19B . . . . 72.4(3) ?
C8B C9B C11B C12B . . . . 54.9(3) ?
C10B C9B C11B C12B . . . . -176.7(3) ?
C9B C11B C12B C13B . . . . -56.9(3) ?
C11B C12B C13B C18B . . . . -68.3(3) ?
C11B C12B C13B C14B . . . . 54.5(3) ?
C11B C12B C13B C17B . . . . 164.9(3) ?
C7B C8B C14B C15B . . . . -57.6(4) ?
C9B C8B C14B C15B . . . . -178.7(2) ?
C7B C8B C14B C13B . . . . 177.0(2) ?
C9B C8B C14B C13B . . . . 55.9(3) ?
C12B C13B C14B C8B . . . . -57.3(3) ?
C18B C13B C14B C8B . . . . 64.6(3) ?
C17B C13B C14B C8B . . . . -178.9(2) ?
C12B C13B C14B C15B . . . . 169.6(2) ?
C18B C13B C14B C15B . . . . -68.6(3) ?
C17B C13B C14B C15B . . . . 48.0(3) ?
C8B C14B C15B C16B . . . . -166.3(3) ?
C13B C14B C15B C16B . . . . -35.2(3) ?
C14B C15B C16B C17B . . . . 8.6(3) ?
C15B C16B C17B C20B . . . . 152.5(3) ?
C15B C16B C17B C13B . . . . 21.0(3) ?
C12B C13B C17B C20B . . . . 76.8(4) ?
C18B C13B C17B C20B . . . . -50.2(4) ?
C14B C13B C17B C20B . . . . -168.3(3) ?
C12B C13B C17B C16B . . . . -156.4(3) ?
C18B C13B C17B C16B . . . . 76.6(3) ?
C14B C13B C17B C16B . . . . -41.5(3) ?
C16B C17B C20B C21B . . . . -172.9(3) ?
C13B C17B C20B C21B . . . . -50.5(4) ?
C16B C17B C20B C22B . . . . 64.2(3) ?
C13B C17B C20B C22B . . . . -173.4(3) ?
C21B C20B C22B C23B . . . . 60.5(4) ?
C17B C20B C22B C23B . . . . -174.8(3) ?
C20B C22B C23B C24B . . . . 173.0(3) ?
C22B C23B C24B C25B . . . . 170.1(3) ?
C23B C24B C25B C26B . . . . 48.9(6) ?
C23B C24B C25B C27B . . . . 178.9(3) ?
C3B O1B C28B O2B . . . . 5.2(5) ?
C3B O1B C28B C29B . . . . -173.8(3) ?
O2B C28B C29B C30B . . . . 11.3(5) ?
O1B C28B C29B C30B . . . . -169.7(3) ?
C28B C29B C30B C31B . . . . -179.2(3) ?
C29B C30B C31B C32B . . . . -174.2(3) ?
C30B C31B C32B C33B . . . . 175.1(3) ?
C34B O3B C33B C32B . . . . 179.2(3) ?
C31B C32B C33B O3B . . . . -177.8(3) ?
C33B O3B C34B O4B . . . . -1.6(4) ?
C33B O3B C34B C35B . . . . 177.8(3) ?
O4B C34B C35B C40B . . . . 3.4(5) ?
O3B C34B C35B C40B . . . . -175.9(3) ?
O4B C34B C35B C36B . . . . -178.9(3) ?
O3B C34B C35B C36B . . . . 1.7(4) ?
C40B C35B C36B C37B . . . . 0.3(5) ?
C34B C35B C36B C37B . . . . -177.3(3) ?
C35B C36B C37B C38B . . . . 2.3(5) ?
C36B C37B C38B C39B . . . . -3.5(5) ?
C36B C37B C38B N1B . . . . 178.3(3) ?
N2B N1B C38B C37B . . . . -173.9(3) ?
N2B N1B C38B C39B . . . . 8.0(4) ?
C37B C38B C39B C40B . . . . 2.0(5) ?
N1B C38B C39B C40B . . . . -180.0(3) ?
C38B C39B C40B C35B . . . . 0.6(5) ?
C36B C35B C40B C39B . . . . -1.8(5) ?
C34B C35B C40B C39B . . . . 176.0(3) ?
N1B N2B C41B C46B . . . . 174.8(3) ?
N1B N2B C41B C42B . . . . -2.9(4) ?
C46B C41B C42B C43B . . . . -0.5(5) ?
N2B C41B C42B C43B . . . . 177.1(3) ?
C41B C42B C43B C44B . . . . 0.7(6) ?
C47B O5B C44B C45B . . . . 8.7(5) ?
C47B O5B C44B C43B . . . . -172.2(3) ?
C42B C43B C44B O5B . . . . -179.7(3) ?
C42B C43B C44B C45B . . . . -0.6(5) ?
O5B C44B C45B C46B . . . . 179.3(3) ?
C43B C44B C45B C46B . . . . 0.3(5) ?
C42B C41B C46B C45B . . . . 0.2(5) ?
N2B C41B C46B C45B . . . . -177.6(3) ?
C44B C45B C46B C41B . . . . -0.1(5) ?
C44B O5B C47B C48B . . . . 177.2(3) ?
O5B C47B C48B C49B . . . . -179.3(3) ?
C47B C48B C49B C50B . . . . -174.7(3) ?
C48B C49B C50B C51B . . . . -66.0(4) ?
C49B C50B C51B C52B . . . . -172.1(3) ?
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 1871484'
loop_
_audit_author_name
_audit_author_address
'Kamila Pruszkowska'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H70 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         767.07
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.1434(6)
_cell_length_b                   18.1087(17)
_cell_length_c                   39.290(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4371.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.6868
_cell_measurement_theta_max      66.6585
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.088
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672

_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            28687
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         60.48
_diffrn_reflns_theta_full        60.48
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_special_details          
;
;

_reflns_number_total             6483
_reflns_number_gt                6277
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2115
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.126
_refine_ls_number_reflns         6483
_refine_ls_number_parameters     561
_refine_ls_number_restraints     61
_refine_ls_number_constraints    61
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+13.9036P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0027(2)
_refine_ls_abs_structure_details 
;
Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(10)

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

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 1.2238(11) 0.1674(5) 0.95349(15) 0.076(2) Uani d . . . 1.0 . .
O O2 1.4891(14) 0.2503(5) 0.9594(2) 0.092(3) Uani d . . . 1.0 . .
O O4 1.2229(18) -0.1163(6) 0.9502(2) 0.124(4) Uani d . . . 1.0 . .
O O5 0.9351(11) -0.0398(4) 0.63311(19) 0.072(2) Uani d . . . 1.0 . .
N N1 1.0759(12) -0.0862(4) 0.7894(2) 0.055(2) Uani d . . . 1.0 . .
N N2 1.2058(12) -0.0584(3) 0.7681(2) 0.0487(19) Uani d . . . 1.0 . .
C C1 1.2220(14) 0.1448(5) 0.8586(2) 0.051(2) Uani d . . . 1.0 . .
H H1A 1.2777 0.1032 0.8448 0.062 Uiso calc U . R 1.0 . .
H H1B 1.3013 0.1899 0.8516 0.062 Uiso calc U . R 1.0 . .
C C2 1.2714(15) 0.1294(6) 0.8960(2) 0.058(3) Uani d . . . 1.0 . .
H H2A 1.2036 0.082 0.9028 0.069 Uiso calc U . R 1.0 . .
H H2B 1.4307 0.1248 0.8992 0.069 Uiso calc U . R 1.0 . .
C C3 1.1872(16) 0.1896(6) 0.9182(2) 0.059(3) Uani d . . . 1.0 . .
H H3 1.2639 0.2371 0.9132 0.07 Uiso calc U . R 1.0 . .
C C4 0.9443(14) 0.1983(6) 0.9133(2) 0.056(3) Uani d . . . 1.0 . .
H H4A 0.8924 0.2406 0.927 0.067 Uiso calc U . R 1.0 . .
H H4B 0.8698 0.1533 0.9217 0.067 Uiso calc U . R 1.0 . .
C C5 0.8844(13) 0.2106(4) 0.8761(2) 0.0393(19) Uani d . . . 1.0 . .
C C6 0.7600(16) 0.2691(5) 0.8670(2) 0.049(2) Uani d . . . 1.0 . .
H H6 0.717 0.303 0.8842 0.058 Uiso calc U . R 1.0 . .
C C7 0.6866(14) 0.2830(4) 0.83115(18) 0.0411(19) Uani d . . . 1.0 . .
H H7A 0.7666 0.3261 0.822 0.049 Uiso calc U . R 1.0 . .
H H7B 0.5297 0.2955 0.8313 0.049 Uiso calc U . R 1.0 . .
C C8 0.7230(13) 0.2165(4) 0.80744(19) 0.0350(17) Uani d . . . 1.0 . .
H H8 0.6091 0.1783 0.8119 0.042 Uiso calc U . R 1.0 . .
C C9 0.9503(12) 0.1834(4) 0.81420(18) 0.0312(16) Uani d . . . 1.0 . .
H H9 1.0553 0.2252 0.8116 0.037 Uiso calc U . R 1.0 . .
C C10 0.9786(13) 0.1553(4) 0.85095(19) 0.0380(18) Uani d . . . 1.0 . .
C C11 1.0144(13) 0.1263(4) 0.7869(2) 0.0399(18) Uani d . . . 1.0 . .
H H11A 0.928 0.0808 0.7905 0.048 Uiso calc U . R 1.0 . .
H H11B 1.1698 0.1134 0.7899 0.048 Uiso calc U . R 1.0 . .
C C12 0.9795(13) 0.1532(4) 0.7500(2) 0.0409(19) Uani d . . . 1.0 . .
H H12A 1.0811 0.1942 0.7451 0.049 Uiso calc U . R 1.0 . .
H H12B 1.0128 0.1123 0.734 0.049 Uiso calc U . R 1.0 . .
C C13 0.7472(12) 0.1792(4) 0.74413(19) 0.0339(17) Uani d . . . 1.0 . .
C C14 0.7083(12) 0.2420(3) 0.77064(18) 0.0306(17) Uani d . . . 1.0 . .
H H14 0.8269 0.279 0.7672 0.037 Uiso calc U . R 1.0 . .
C C15 0.4975(13) 0.2785(4) 0.75904(19) 0.0381(18) Uani d . . . 1.0 . .
H H15A 0.4973 0.3316 0.7649 0.046 Uiso calc U . R 1.0 . .
H H15B 0.3702 0.2547 0.7699 0.046 Uiso calc U . R 1.0 . .
C C16 0.4912(13) 0.2679(4) 0.72032(18) 0.0349(17) Uani d . . . 1.0 . .
H H16A 0.4932 0.3163 0.7086 0.042 Uiso calc U . R 1.0 . .
H H16B 0.3575 0.2411 0.7135 0.042 Uiso calc U . R 1.0 . .
C C17 0.6969(13) 0.2223(4) 0.71077(19) 0.0379(18) Uani d . . . 1.0 . .
H H17 0.8189 0.2579 0.7069 0.045 Uiso calc U . R 1.0 A 1
C C18 0.5891(12) 0.1139(4) 0.7480(2) 0.0372(18) Uani d . . . 1.0 . .
H H18A 0.6314 0.0742 0.7324 0.056 Uiso calc U . R 1.0 . .
H H18B 0.441 0.1303 0.7427 0.056 Uiso calc U . R 1.0 . .
H H18C 0.5942 0.0957 0.7715 0.056 Uiso calc U . R 1.0 . .
C C19 0.8550(14) 0.0819(5) 0.8560(2) 0.048(2) Uani d . . . 1.0 B 1
H H19A 0.8536 0.0691 0.8803 0.072 Uiso calc U . R 1.0 B 1
H H19B 0.9278 0.0427 0.8432 0.072 Uiso calc U . R 1.0 B 1
H H19C 0.7051 0.0874 0.8479 0.072 Uiso calc U . R 1.0 B 1
C C20A 0.6662(16) 0.1772(5) 0.6776(2) 0.050(2) Uani d . P . 0.7 C 1
H H20A 0.5775 0.1319 0.6822 0.06 Uiso calc U P R 0.7 C 1
C C21A 0.905(2) 0.1544(8) 0.6639(3) 0.054(4) Uani d . P . 0.7 C 1
H H21A 0.8915 0.1294 0.6418 0.081 Uiso calc U P R 0.7 C 1
H H21B 0.9746 0.121 0.6802 0.081 Uiso calc U P R 0.7 C 1
H H21C 0.9945 0.1988 0.6612 0.081 Uiso calc U P R 0.7 C 1
C C20B 0.6662(16) 0.1772(5) 0.6776(2) 0.050(2) Uani d . P . 0.3 C 2
H H20B 0.5392 0.1458 0.6842 0.06 Uiso calc U P R 0.3 C 2
C C21B 0.822(5) 0.1208(16) 0.6693(7) 0.039(7) Uiso d . P . 0.3 C 2
H H21D 0.8092 0.1077 0.6452 0.058 Uiso calc U P R 0.3 C 2
H H21E 0.795 0.077 0.6833 0.058 Uiso calc U P R 0.3 C 2
H H21F 0.9696 0.1392 0.6738 0.058 Uiso calc U P R 0.3 C 2
C C22 0.5641(16) 0.2220(5) 0.6485(2) 0.052(2) Uani d . . . 1.0 . .
H H22A 0.6713 0.2588 0.6404 0.062 Uiso calc U . R 1.0 C 1
H H22B 0.4366 0.2493 0.6574 0.062 Uiso calc U . R 1.0 C 1
C C23A 0.4909(17) 0.1740(6) 0.6182(2) 0.062(3) Uani d . P . 0.48(2) C 1
H H23A 0.6207 0.1594 0.6049 0.074 Uiso calc U P R 0.48(2) C 1
H H23B 0.4224 0.1284 0.627 0.074 Uiso calc U P R 0.48(2) C 1
C C24A 0.332(5) 0.2125(18) 0.5949(9) 0.062(9) Uani d U P . 0.48(2) C 1
H H24A 0.403 0.2578 0.5862 0.074 Uiso calc U P R 0.48(2) C 1
H H24B 0.2056 0.2283 0.6087 0.074 Uiso calc U P R 0.48(2) C 1
C C25A 0.245(6) 0.169(2) 0.5640(9) 0.082(6) Uani d U P . 0.48(2) C 1
H H25A 0.1787 0.1209 0.5712 0.098 Uiso calc U P R 0.48(2) C 1
C C26A 0.446(5) 0.1563(16) 0.5392(5) 0.088(9) Uani d U P . 0.48(2) C 1
H H26A 0.4146 0.1151 0.5238 0.133 Uiso calc U P R 0.48(2) C 1
H H26B 0.5761 0.1449 0.5527 0.133 Uiso calc U P R 0.48(2) C 1
H H26C 0.4717 0.2012 0.5259 0.133 Uiso calc U P R 0.48(2) C 1
C C27A 0.082(6) 0.2163(19) 0.5453(8) 0.121(13) Uiso d . P . 0.48(2) C 1
H H27A -0.005 0.2441 0.5617 0.181 Uiso calc U P R 0.48(2) C 1
H H27B -0.0131 0.1848 0.5316 0.181 Uiso calc U P R 0.48(2) C 1
H H27C 0.16 0.2508 0.5304 0.181 Uiso calc U P R 0.48(2) C 1
C C23B 0.4909(17) 0.1740(6) 0.6182(2) 0.062(3) Uani d . P . 0.52(2) C 2
H H23C 0.3751 0.1396 0.6256 0.074 Uiso calc U P R 0.52(2) C 2
H H23D 0.6153 0.1445 0.6098 0.074 Uiso calc U P R 0.52(2) C 2
C C24B 0.402(5) 0.2248(18) 0.5887(8) 0.069(9) Uani d U P . 0.52(2) C 2
H H24C 0.2783 0.2544 0.5972 0.083 Uiso calc U P R 0.52(2) C 2
H H24D 0.5182 0.2594 0.5814 0.083 Uiso calc U P R 0.52(2) C 2
C C25B 0.330(5) 0.180(2) 0.5590(8) 0.082(6) Uani d U P . 0.52(2) C 2
H H25B 0.4521 0.1442 0.5552 0.098 Uiso calc U P R 0.52(2) C 2
C C26B 0.116(6) 0.1267(18) 0.5677(8) 0.129(13) Uani d U P . 0.52(2) C 2
H H26D 0.1141 0.0843 0.5522 0.193 Uiso calc U P R 0.52(2) C 2
H H26E -0.0181 0.1553 0.5648 0.193 Uiso calc U P R 0.52(2) C 2
H H26F 0.1258 0.1091 0.5913 0.193 Uiso calc U P R 0.52(2) C 2
C C27B 0.316(8) 0.218(3) 0.5289(11) 0.19(2) Uiso d . P . 0.52(2) C 2
H H27D 0.4573 0.2412 0.5239 0.284 Uiso calc U P R 0.52(2) C 2
H H27E 0.2049 0.2568 0.5309 0.284 Uiso calc U P R 0.52(2) C 2
H H27F 0.2771 0.1844 0.5105 0.284 Uiso calc U P R 0.52(2) C 2
C C28A 1.3854(17) 0.2014(8) 0.9703(3) 0.072(3) Uani d . P D 0.766(18) D 1
C C29A 1.435(3) 0.1663(10) 1.0045(3) 0.068(5) Uani d U P D 0.766(18) D 1
H H29A 1.3137 0.1759 1.0205 0.082 Uiso calc U P R 0.766(18) D 1
H H29B 1.5692 0.1882 1.0142 0.082 Uiso calc U P R 0.766(18) D 1
C C30A 1.468(2) 0.0731(9) 0.9994(3) 0.073(5) Uani d . P D 0.766(18) D 1
H H30A 1.4934 0.0507 1.022 0.088 Uiso calc U P R 0.766(18) D 1
H H30B 1.3315 0.0522 0.9902 0.088 Uiso calc U P R 0.766(18) D 1
C C31A 1.636(4) 0.0532(11) 0.9784(5) 0.097(9) Uani d . P D 0.766(18) D 1
H H31A 1.7439 0.0934 0.9807 0.117 Uiso calc U P R 0.766(18) D 1
H H31B 1.5756 0.058 0.9551 0.117 Uiso calc U P R 0.766(18) D 1
C C32A 1.765(3) -0.0148(11) 0.9775(5) 0.090(8) Uani d . P D 0.766(18) D 1
H H32A 1.8339 -0.0222 1.0001 0.109 Uiso calc U P R 0.766(18) D 1
H H32B 1.8834 -0.0091 0.9606 0.109 Uiso calc U P R 0.766(18) D 1
C C33A 1.635(3) -0.0812(8) 0.9689(3) 0.075(5) Uani d . P D 0.766(18) D 1
H H33A 1.5161 -0.0881 0.9855 0.09 Uiso calc U P R 0.766(18) D 1
H H33B 1.7284 -0.1258 0.9691 0.09 Uiso calc U P R 0.766(18) D 1
O O3A 1.5452(17) -0.0684(5) 0.93424(18) 0.091(3) Uani d . P D 0.766(18) D 1
C C28B 1.3854(17) 0.2014(8) 0.9703(3) 0.072(3) Uani d . P D 0.234(18) D 2
C C29B 1.386(8) 0.150(3) 1.0019(11) 0.073(19) Uiso d U P D 0.234(18) D 2
H H29C 1.2849 0.1079 0.9991 0.087 Uiso calc U P R 0.234(18) D 2
H H29D 1.3496 0.1773 1.023 0.087 Uiso calc U P R 0.234(18) D 2
C C30B 1.649(6) 0.1233(19) 1.0009(9) 0.056(12) Uiso d U P D 0.234(18) D 2
H H30C 1.7409 0.1664 0.9949 0.067 Uiso calc U P R 0.234(18) D 2
H H30D 1.6924 0.1068 1.024 0.067 Uiso calc U P R 0.234(18) D 2
C C31B 1.689(7) 0.067(2) 0.9782(11) 0.029(10) Uiso d U P D 0.234(18) D 2
H H31C 1.8261 0.0824 0.9668 0.035 Uiso calc U P R 0.234(18) D 2
H H31D 1.574 0.0731 0.9608 0.035 Uiso calc U P R 0.234(18) D 2
C C32B 1.711(10) -0.013(2) 0.9820(14) 0.067(19) Uiso d U P D 0.234(18) D 2
H H32C 1.7447 -0.0232 1.0061 0.081 Uiso calc U P R 0.234(18) D 2
H H32D 1.8389 -0.0286 0.9684 0.081 Uiso calc U P R 0.234(18) D 2
C C33B 1.523(11) -0.059(3) 0.9718(7) 0.10(2) Uiso d . P D 0.234(18) D 2
H H33C 1.3841 -0.0336 0.9774 0.122 Uiso calc U P R 0.234(18) D 2
H H33D 1.5267 -0.107 0.9836 0.122 Uiso calc U P R 0.234(18) D 2
O O3B 1.5452(17) -0.0684(5) 0.93424(18) 0.091(3) Uani d . P D 0.234(18) D 2
C C34 1.345(2) -0.0944(8) 0.9275(3) 0.087(4) Uani d . . . 1.0 . .
C C35 1.2851(19) -0.0885(6) 0.8920(3) 0.069(3) Uani d . . . 1.0 . .
C C36 1.0821(19) -0.1153(6) 0.8821(3) 0.075(3) Uani d . . . 1.0 . .
H H36 0.9866 -0.1355 0.8987 0.091 Uiso calc U . R 1.0 . .
C C37 1.0179(17) -0.1128(5) 0.8481(3) 0.065(3) Uani d . . . 1.0 . .
H H37 0.8762 -0.1285 0.8417 0.078 Uiso calc U . R 1.0 . .
C C38 1.1638(15) -0.0871(5) 0.8237(3) 0.055(3) Uani d . . . 1.0 . .
C C39 1.3649(15) -0.0595(5) 0.8329(3) 0.057(3) Uani d . . . 1.0 . .
H H39 1.4602 -0.039 0.8163 0.068 Uiso calc U . R 1.0 . .
C C40 1.4242(17) -0.0627(5) 0.8671(2) 0.059(3) Uani d . . . 1.0 . .
H H40 1.5654 -0.0465 0.8735 0.071 Uiso calc U . R 1.0 . .
C C41 1.1196(13) -0.0565(4) 0.7343(2) 0.043(2) Uani d . . . 1.0 . .
C C42 0.9177(15) -0.0823(5) 0.7247(2) 0.052(2) Uani d . . . 1.0 . .
H H42 0.824 -0.1029 0.7415 0.062 Uiso calc U . R 1.0 . .
C C43 0.8490(15) -0.0787(5) 0.6913(2) 0.051(2) Uani d . . . 1.0 . .
H H43 0.711 -0.0977 0.6848 0.061 Uiso calc U . R 1.0 . .
C C44 0.9870(16) -0.0463(5) 0.6671(3) 0.059(2) Uani d . . . 1.0 . .
C C45 1.1876(15) -0.0199(5) 0.6761(3) 0.054(2) Uani d . . . 1.0 . .
H H45 1.2798 0.0018 0.6594 0.064 Uiso calc U . R 1.0 . .
C C46 1.2549(15) -0.0250(4) 0.7096(3) 0.053(2) Uani d . . . 1.0 . .
H H46 1.3944 -0.007 0.7159 0.063 Uiso calc U . R 1.0 . .
C C47 0.7250(18) -0.0653(8) 0.6217(3) 0.081(4) Uani d . . . 1.0 . .
H H47A 0.6079 -0.043 0.6357 0.097 Uiso calc U . R 1.0 . .
H H47B 0.7152 -0.1197 0.6237 0.097 Uiso calc U . R 1.0 . .
C C48 0.704(2) -0.0420(7) 0.5856(3) 0.082(4) Uani d . . . 1.0 . .
H H48A 0.82 -0.0656 0.5719 0.099 Uiso calc U . R 1.0 . .
H H48B 0.7225 0.0121 0.584 0.099 Uiso calc U . R 1.0 . .
C C49 0.485(2) -0.0632(9) 0.5713(3) 0.109(5) Uani d U . . 1.0 . .
H H49A 0.4591 -0.116 0.5751 0.163 Uiso calc U . R 1.0 . .
H H49B 0.4818 -0.0529 0.5468 0.163 Uiso calc U . R 1.0 . .
H H49C 0.3705 -0.0345 0.5826 0.163 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C28A . 1.341(13) ?
O1 C3 . 1.460(11) ?
O2 C28A . 1.172(14) ?
O4 C34 . 1.231(14) ?
O5 C44 . 1.377(12) ?
O5 C47 . 1.442(13) ?
N1 N2 . 1.263(10) ?
N1 C38 . 1.452(12) ?
N2 C41 . 1.430(11) ?
C1 C2 . 1.526(11) ?
C1 C10 . 1.537(11) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.490(13) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.512(12) ?
C3 H3 . 1.0 ?
C4 C5 . 1.525(11) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.353(12) ?
C5 C10 . 1.523(11) ?
C6 C7 . 1.502(11) ?
C6 H6 . 0.95 ?
C7 C8 . 1.539(10) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C14 . 1.520(10) ?
C8 C9 . 1.542(10) ?
C8 H8 . 1.0 ?
C9 C11 . 1.541(10) ?
C9 C10 . 1.541(10) ?
C9 H9 . 1.0 ?
C10 C19 . 1.543(11) ?
C11 C12 . 1.546(11) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.520(11) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.537(10) ?
C13 C17 . 1.556(10) ?
C13 C14 . 1.561(9) ?
C14 C15 . 1.524(10) ?
C14 H14 . 1.0 ?
C15 C16 . 1.534(10) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.556(10) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C20A . 1.551(10) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20A C22 . 1.534(11) ?
C20A C21A . 1.618(16) ?
C20A H20A . 1.0 ?
C21A H21A . 0.98 ?
C21A H21B . 0.98 ?
C21A H21C . 0.98 ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C22 C23A . 1.541(12) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23A C24A . 1.51(3) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.54(5) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C27A . 1.51(5) ?
C25A C26A . 1.59(4) ?
C25A H25A . 1.0 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C24B C25B . 1.49(4) ?
C24B H24C . 0.99 ?
C24B H24D . 0.99 ?
C25B C27B . 1.37(5) ?
C25B C26B . 1.67(4) ?
C25B H25B . 1.0 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28A C29A . 1.519(16) ?
C29A C30A . 1.71(2) ?
C29A H29A . 0.99 ?
C29A H29B . 0.99 ?
C30A C31A . 1.37(2) ?
C30A H30A . 0.99 ?
C30A H30B . 0.99 ?
C31A C32A . 1.47(2) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.48(2) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A O3A . 1.487(14) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
O3A C34 . 1.341(16) ?
C29B C30B . 1.69(3) ?
C29B H29C . 0.99 ?
C29B H29D . 0.99 ?
C30B C31B . 1.37(3) ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C31B C32B . 1.46(3) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.48(3) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34 C35 . 1.450(15) ?
C35 C40 . 1.382(14) ?
C35 C36 . 1.393(15) ?
C36 C37 . 1.392(15) ?
C36 H36 . 0.95 ?
C37 C38 . 1.393(13) ?
C37 H37 . 0.95 ?
C38 C39 . 1.380(13) ?
C39 C40 . 1.392(13) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C42 . 1.377(12) ?
C41 C46 . 1.399(12) ?
C42 C43 . 1.383(12) ?
C42 H42 . 0.95 ?
C43 C44 . 1.402(13) ?
C43 H43 . 0.95 ?
C44 C45 . 1.369(14) ?
C45 C46 . 1.384(13) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.488(14) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.509(17) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28A O1 C3 . . 117.0(9) ?
C44 O5 C47 . . 118.7(8) ?
N2 N1 C38 . . 112.7(8) ?
N1 N2 C41 . . 113.2(7) ?
C2 C1 C10 . . 113.9(7) ?
C2 C1 H1A . . 108.8 ?
C10 C1 H1A . . 108.8 ?
C2 C1 H1B . . 108.8 ?
C10 C1 H1B . . 108.8 ?
H1A C1 H1B . . 107.7 ?
C3 C2 C1 . . 111.1(8) ?
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 ?
O1 C3 C2 . . 107.5(8) ?
O1 C3 C4 . . 107.5(8) ?
C2 C3 C4 . . 110.1(8) ?
O1 C3 H3 . . 110.6 ?
C2 C3 H3 . . 110.6 ?
C4 C3 H3 . . 110.6 ?
C3 C4 C5 . . 112.0(7) ?
C3 C4 H4A . . 109.2 ?
C5 C4 H4A . . 109.2 ?
C3 C4 H4B . . 109.2 ?
C5 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C6 C5 C10 . . 124.0(7) ?
C6 C5 C4 . . 120.3(8) ?
C10 C5 C4 . . 115.7(7) ?
C5 C6 C7 . . 123.3(7) ?
C5 C6 H6 . . 118.4 ?
C7 C6 H6 . . 118.4 ?
C6 C7 C8 . . 113.2(7) ?
C6 C7 H7A . . 108.9 ?
C8 C7 H7A . . 108.9 ?
C6 C7 H7B . . 108.9 ?
C8 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.8 ?
C14 C8 C7 . . 109.2(6) ?
C14 C8 C9 . . 109.6(6) ?
C7 C8 C9 . . 109.4(6) ?
C14 C8 H8 . . 109.5 ?
C7 C8 H8 . . 109.5 ?
C9 C8 H8 . . 109.5 ?
C11 C9 C10 . . 113.7(6) ?
C11 C9 C8 . . 111.9(6) ?
C10 C9 C8 . . 113.1(6) ?
C11 C9 H9 . . 105.8 ?
C10 C9 H9 . . 105.8 ?
C8 C9 H9 . . 105.8 ?
C5 C10 C1 . . 108.9(7) ?
C5 C10 C9 . . 110.3(6) ?
C1 C10 C9 . . 109.6(6) ?
C5 C10 C19 . . 107.2(7) ?
C1 C10 C19 . . 110.3(7) ?
C9 C10 C19 . . 110.5(6) ?
C9 C11 C12 . . 114.0(6) ?
C9 C11 H11A . . 108.7 ?
C12 C11 H11A . . 108.7 ?
C9 C11 H11B . . 108.7 ?
C12 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C13 C12 C11 . . 111.7(7) ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12B . . 109.3 ?
C11 C12 H12B . . 109.3 ?
H12A C12 H12B . . 107.9 ?
C12 C13 C18 . . 109.9(6) ?
C12 C13 C17 . . 117.9(7) ?
C18 C13 C17 . . 110.1(6) ?
C12 C13 C14 . . 105.6(6) ?
C18 C13 C14 . . 113.4(6) ?
C17 C13 C14 . . 99.6(5) ?
C8 C14 C15 . . 117.8(6) ?
C8 C14 C13 . . 113.9(6) ?
C15 C14 C13 . . 104.3(6) ?
C8 C14 H14 . . 106.7 ?
C15 C14 H14 . . 106.7 ?
C13 C14 H14 . . 106.7 ?
C14 C15 C16 . . 105.3(6) ?
C14 C15 H15A . . 110.7 ?
C16 C15 H15A . . 110.7 ?
C14 C15 H15B . . 110.7 ?
C16 C15 H15B . . 110.7 ?
H15A C15 H15B . . 108.8 ?
C15 C16 C17 . . 106.5(6) ?
C15 C16 H16A . . 110.4 ?
C17 C16 H16A . . 110.4 ?
C15 C16 H16B . . 110.4 ?
C17 C16 H16B . . 110.4 ?
H16A C16 H16B . . 108.6 ?
C20A C17 C13 . . 117.9(6) ?
C20A C17 C16 . . 112.5(7) ?
C13 C17 C16 . . 103.0(6) ?
C20A C17 H17 . . 107.6 ?
C13 C17 H17 . . 107.6 ?
C16 C17 H17 . . 107.6 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C20A C17 . . 113.4(7) ?
C22 C20A C21A . . 105.0(8) ?
C17 C20A C21A . . 107.7(8) ?
C22 C20A H20A . . 110.2 ?
C17 C20A H20A . . 110.2 ?
C21A C20A H20A . . 110.2 ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
H21D C21B H21E . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C20A C22 C23A . . 113.3(8) ?
C20A C22 H22A . . 108.9 ?
C23A C22 H22A . . 108.9 ?
C20A C22 H22B . . 108.9 ?
C23A C22 H22B . . 108.9 ?
H22A C22 H22B . . 107.7 ?
C24A C23A C22 . . 113.5(16) ?
C24A C23A H23A . . 108.9 ?
C22 C23A H23A . . 108.9 ?
C24A C23A H23B . . 108.9 ?
C22 C23A H23B . . 108.9 ?
H23A C23A H23B . . 107.7 ?
C23A C24A C25A . . 118.(3) ?
C23A C24A H24A . . 107.9 ?
C25A C24A H24A . . 107.9 ?
C23A C24A H24B . . 107.9 ?
C25A C24A H24B . . 107.9 ?
H24A C24A H24B . . 107.2 ?
C27A C25A C24A . . 109.(3) ?
C27A C25A C26A . . 107.(3) ?
C24A C25A C26A . . 107.(3) ?
C27A C25A H25A . . 111.4 ?
C24A C25A H25A . . 111.4 ?
C26A C25A H25A . . 111.4 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C25B C24B H24C . . 109.4 ?
C25B C24B H24D . . 109.4 ?
H24C C24B H24D . . 108.0 ?
C27B C25B C24B . . 115.(3) ?
C27B C25B C26B . . 115.(3) ?
C24B C25B C26B . . 113.(3) ?
C27B C25B H25B . . 104.3 ?
C24B C25B H25B . . 104.3 ?
C26B C25B H25B . . 104.3 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
O2 C28A O1 . . 124.8(11) ?
O2 C28A C29A . . 122.0(13) ?
O1 C28A C29A . . 113.1(13) ?
C28A C29A C30A . . 109.4(11) ?
C28A C29A H29A . . 109.8 ?
C30A C29A H29A . . 109.8 ?
C28A C29A H29B . . 109.8 ?
C30A C29A H29B . . 109.8 ?
H29A C29A H29B . . 108.2 ?
C31A C30A C29A . . 115.0(13) ?
C31A C30A H30A . . 108.5 ?
C29A C30A H30A . . 108.5 ?
C31A C30A H30B . . 108.5 ?
C29A C30A H30B . . 108.5 ?
H30A C30A H30B . . 107.5 ?
C30A C31A C32A . . 130.(2) ?
C30A C31A H31A . . 104.8 ?
C32A C31A H31A . . 104.8 ?
C30A C31A H31B . . 104.8 ?
C32A C31A H31B . . 104.8 ?
H31A C31A H31B . . 105.8 ?
C31A C32A C33A . . 113.2(19) ?
C31A C32A H32A . . 108.9 ?
C33A C32A H32A . . 108.9 ?
C31A C32A H32B . . 108.9 ?
C33A C32A H32B . . 108.9 ?
H32A C32A H32B . . 107.8 ?
C32A C33A O3A . . 106.5(12) ?
C32A C33A H33A . . 110.4 ?
O3A C33A H33A . . 110.4 ?
C32A C33A H33B . . 110.4 ?
O3A C33A H33B . . 110.4 ?
H33A C33A H33B . . 108.6 ?
C34 O3A C33A . . 117.8(11) ?
C30B C29B H29C . . 112.0 ?
C30B C29B H29D . . 112.0 ?
H29C C29B H29D . . 109.7 ?
C31B C30B C29B . . 113.(3) ?
C31B C30B H30C . . 108.9 ?
C29B C30B H30C . . 108.9 ?
C31B C30B H30D . . 108.9 ?
C29B C30B H30D . . 108.9 ?
H30C C30B H30D . . 107.7 ?
C30B C31B C32B . . 133.(4) ?
C30B C31B H31C . . 104.0 ?
C32B C31B H31C . . 104.0 ?
C30B C31B H31D . . 104.0 ?
C32B C31B H31D . . 104.0 ?
H31C C31B H31D . . 105.4 ?
C31B C32B C33B . . 117.(4) ?
C31B C32B H32C . . 108.0 ?
C33B C32B H32C . . 108.0 ?
C31B C32B H32D . . 108.0 ?
C33B C32B H32D . . 108.0 ?
H32C C32B H32D . . 107.2 ?
C32B C33B H33C . . 110.7 ?
C32B C33B H33D . . 110.7 ?
H33C C33B H33D . . 108.8 ?
O4 C34 O3A . . 122.0(12) ?
O4 C34 C35 . . 124.4(14) ?
O3A C34 C35 . . 113.4(10) ?
C40 C35 C36 . . 118.3(10) ?
C40 C35 C34 . . 123.4(11) ?
C36 C35 C34 . . 118.2(11) ?
C37 C36 C35 . . 120.7(10) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C36 C37 C38 . . 119.2(10) ?
C36 C37 H37 . . 120.4 ?
C38 C37 H37 . . 120.4 ?
C39 C38 C37 . . 121.2(10) ?
C39 C38 N1 . . 124.8(9) ?
C37 C38 N1 . . 113.8(9) ?
C38 C39 C40 . . 118.0(9) ?
C38 C39 H39 . . 121.0 ?
C40 C39 H39 . . 121.0 ?
C35 C40 C39 . . 122.4(10) ?
C35 C40 H40 . . 118.8 ?
C39 C40 H40 . . 118.8 ?
C42 C41 C46 . . 119.0(9) ?
C42 C41 N2 . . 125.3(8) ?
C46 C41 N2 . . 115.7(8) ?
C41 C42 C43 . . 121.2(9) ?
C41 C42 H42 . . 119.4 ?
C43 C42 H42 . . 119.4 ?
C42 C43 C44 . . 118.7(9) ?
C42 C43 H43 . . 120.7 ?
C44 C43 H43 . . 120.7 ?
C45 C44 O5 . . 115.4(9) ?
C45 C44 C43 . . 121.0(10) ?
O5 C44 C43 . . 123.6(9) ?
C44 C45 C46 . . 119.4(10) ?
C44 C45 H45 . . 120.3 ?
C46 C45 H45 . . 120.3 ?
C45 C46 C41 . . 120.6(9) ?
C45 C46 H46 . . 119.7 ?
C41 C46 H46 . . 119.7 ?
O5 C47 C48 . . 106.5(9) ?
O5 C47 H47A . . 110.4 ?
C48 C47 H47A . . 110.4 ?
O5 C47 H47B . . 110.4 ?
C48 C47 H47B . . 110.4 ?
H47A C47 H47B . . 108.6 ?
C47 C48 C49 . . 111.3(10) ?
C47 C48 H48A . . 109.4 ?
C49 C48 H48A . . 109.4 ?
C47 C48 H48B . . 109.4 ?
C49 C48 H48B . . 109.4 ?
H48A C48 H48B . . 108.0 ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C38 N1 N2 C41 . . . . -179.3(6) ?
C10 C1 C2 C3 . . . . -57.4(11) ?
C28A O1 C3 C2 . . . . 105.7(10) ?
C28A O1 C3 C4 . . . . -135.7(10) ?
C1 C2 C3 O1 . . . . 175.0(7) ?
C1 C2 C3 C4 . . . . 58.2(11) ?
O1 C3 C4 C5 . . . . -171.8(8) ?
C2 C3 C4 C5 . . . . -55.0(11) ?
C3 C4 C5 C6 . . . . -127.0(10) ?
C3 C4 C5 C10 . . . . 51.2(11) ?
C10 C5 C6 C7 . . . . 4.6(14) ?
C4 C5 C6 C7 . . . . -177.3(8) ?
C5 C6 C7 C8 . . . . 12.6(12) ?
C6 C7 C8 C14 . . . . -163.5(7) ?
C6 C7 C8 C9 . . . . -43.5(9) ?
C14 C8 C9 C11 . . . . -49.5(8) ?
C7 C8 C9 C11 . . . . -169.2(6) ?
C14 C8 C9 C10 . . . . -179.4(6) ?
C7 C8 C9 C10 . . . . 60.9(8) ?
C6 C5 C10 C1 . . . . 131.2(9) ?
C4 C5 C10 C1 . . . . -46.9(9) ?
C6 C5 C10 C9 . . . . 10.9(11) ?
C4 C5 C10 C9 . . . . -167.2(7) ?
C6 C5 C10 C19 . . . . -109.4(9) ?
C4 C5 C10 C19 . . . . 72.4(9) ?
C2 C1 C10 C5 . . . . 49.7(10) ?
C2 C1 C10 C9 . . . . 170.4(7) ?
C2 C1 C10 C19 . . . . -67.7(10) ?
C11 C9 C10 C5 . . . . -172.6(7) ?
C8 C9 C10 C5 . . . . -43.6(8) ?
C11 C9 C10 C1 . . . . 67.6(9) ?
C8 C9 C10 C1 . . . . -163.4(7) ?
C11 C9 C10 C19 . . . . -54.2(9) ?
C8 C9 C10 C19 . . . . 74.8(8) ?
C10 C9 C11 C12 . . . . 178.1(7) ?
C8 C9 C11 C12 . . . . 48.5(9) ?
C9 C11 C12 C13 . . . . -54.5(9) ?
C11 C12 C13 C18 . . . . -64.7(8) ?
C11 C12 C13 C17 . . . . 168.0(6) ?
C11 C12 C13 C14 . . . . 57.9(8) ?
C7 C8 C14 C15 . . . . -58.5(8) ?
C9 C8 C14 C15 . . . . -178.3(6) ?
C7 C8 C14 C13 . . . . 178.9(6) ?
C9 C8 C14 C13 . . . . 59.1(8) ?
C12 C13 C14 C8 . . . . -62.9(8) ?
C18 C13 C14 C8 . . . . 57.5(9) ?
C17 C13 C14 C8 . . . . 174.4(6) ?
C12 C13 C14 C15 . . . . 167.4(6) ?
C18 C13 C14 C15 . . . . -72.2(7) ?
C17 C13 C14 C15 . . . . 44.7(7) ?
C8 C14 C15 C16 . . . . -156.7(6) ?
C13 C14 C15 C16 . . . . -29.4(7) ?
C14 C15 C16 C17 . . . . 2.2(8) ?
C12 C13 C17 C20A . . . . 79.6(9) ?
C18 C13 C17 C20A . . . . -47.6(9) ?
C14 C13 C17 C20A . . . . -167.0(7) ?
C12 C13 C17 C16 . . . . -155.8(6) ?
C18 C13 C17 C16 . . . . 77.0(7) ?
C14 C13 C17 C16 . . . . -42.4(7) ?
C15 C16 C17 C20A . . . . 153.8(7) ?
C15 C16 C17 C13 . . . . 25.7(7) ?
C13 C17 C20A C22 . . . . 166.0(8) ?
C16 C17 C20A C22 . . . . 46.3(11) ?
C13 C17 C20A C21A . . . . -78.3(10) ?
C16 C17 C20A C21A . . . . 162.0(8) ?
C17 C20A C22 C23A . . . . -168.3(8) ?
C21A C20A C22 C23A . . . . 74.4(11) ?
C20A C22 C23A C24A . . . . 162.3(16) ?
C22 C23A C24A C25A . . . . -179.(2) ?
C23A C24A C25A C27A . . . . 178.(3) ?
C23A C24A C25A C26A . . . . -67.(3) ?
C3 O1 C28A O2 . . . . 5.0(17) ?
C3 O1 C28A C29A . . . . -170.7(9) ?
O2 C28A C29A C30A . . . . -125.2(14) ?
O1 C28A C29A C30A . . . . 50.6(14) ?
C28A C29A C30A C31A . . . . 61.0(18) ?
C29A C30A C31A C32A . . . . 154.0(19) ?
C30A C31A C32A C33A . . . . 64.(2) ?
C31A C32A C33A O3A . . . . 61.(2) ?
C32A C33A O3A C34 . . . . -144.4(15) ?
C29B C30B C31B C32B . . . . -99.(6) ?
C30B C31B C32B C33B . . . . 102.(6) ?
C33A O3A C34 O4 . . . . 13.(2) ?
C33A O3A C34 C35 . . . . -171.7(11) ?
O4 C34 C35 C40 . . . . 178.9(13) ?
O3A C34 C35 C40 . . . . 3.5(18) ?
O4 C34 C35 C36 . . . . -6.(2) ?
O3A C34 C35 C36 . . . . 178.7(11) ?
C40 C35 C36 C37 . . . . -2.9(17) ?
C34 C35 C36 C37 . . . . -178.4(11) ?
C35 C36 C37 C38 . . . . 3.7(16) ?
C36 C37 C38 C39 . . . . -4.3(15) ?
C36 C37 C38 N1 . . . . -179.2(9) ?
N2 N1 C38 C39 . . . . 1.2(12) ?
N2 N1 C38 C37 . . . . 175.9(7) ?
C37 C38 C39 C40 . . . . 4.2(14) ?
N1 C38 C39 C40 . . . . 178.4(8) ?
C36 C35 C40 C39 . . . . 2.9(16) ?
C34 C35 C40 C39 . . . . 178.1(11) ?
C38 C39 C40 C35 . . . . -3.5(14) ?
N1 N2 C41 C42 . . . . -0.6(11) ?
N1 N2 C41 C46 . . . . 178.9(6) ?
C46 C41 C42 C43 . . . . 1.2(12) ?
N2 C41 C42 C43 . . . . -179.4(7) ?
C41 C42 C43 C44 . . . . -1.6(13) ?
C47 O5 C44 C45 . . . . -179.0(9) ?
C47 O5 C44 C43 . . . . 2.1(14) ?
C42 C43 C44 C45 . . . . 1.1(14) ?
C42 C43 C44 O5 . . . . 180.0(9) ?
O5 C44 C45 C46 . . . . -179.1(8) ?
C43 C44 C45 C46 . . . . -0.2(13) ?
C44 C45 C46 C41 . . . . -0.4(12) ?
C42 C41 C46 C45 . . . . -0.1(11) ?
N2 C41 C46 C45 . . . . -179.6(7) ?
C44 O5 C47 C48 . . . . 172.4(9) ?
O5 C47 C48 C49 . . . . -177.7(11) ?
