# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_zhao299m_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 1911408'
loop_
_audit_author_name
_audit_author_address
'Pengyao Xing'
;Shandong University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90.50 H151 N O71'
_chemical_formula_iupac          ?
_chemical_formula_weight         2389.11
_chemical_absolute_configuration ref

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.169(3)
_cell_length_b                   15.335(3)
_cell_length_c                   17.758(3)
_cell_angle_alpha                99.427(3)
_cell_angle_beta                 113.042(3)
_cell_angle_gamma                102.691(4)
_cell_volume                     3561.9(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6734
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.88
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1269

_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            12117
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             12117
_reflns_number_gt                8084
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2712
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      0.953
_refine_ls_number_reflns         12117
_refine_ls_number_parameters     1566
_refine_ls_number_restraints     2635
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1853P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   1.7(13)

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

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

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
C C1 0.2006(10) -0.1663(8) 0.5995(7) 0.030(2) Uani d U . . 1.0 . .
H H1A 0.155887 -0.130651 0.606598 0.036 Uiso calc U . R 1.0 . .
H H1B 0.264271 -0.143817 0.652868 0.036 Uiso calc U . R 1.0 . .
C C2 0.2220(10) -0.1490(9) 0.5304(7) 0.035(2) Uani d U . . 1.0 . .
H H2 0.248323 -0.080259 0.540776 0.042 Uiso calc U . R 1.0 . .
C C3 0.1285(10) -0.1899(9) 0.4421(8) 0.031(2) Uani d U . . 1.0 . .
H H3 0.089584 -0.254093 0.43691 0.037 Uiso calc U . R 1.0 . .
C C4 0.1527(10) -0.1902(9) 0.3682(7) 0.036(2) Uani d U . . 1.0 . .
H H4 0.17803 -0.123917 0.369126 0.043 Uiso calc U . R 1.0 . .
C C5 0.2354(10) -0.2317(8) 0.3768(7) 0.031(2) Uani d U . . 1.0 . .
H H5 0.208522 -0.297914 0.375467 0.037 Uiso calc U . R 1.0 . .
C C6 0.3208(10) -0.1867(8) 0.4618(7) 0.028(2) Uani d U . . 1.0 . .
H H6 0.373053 -0.218424 0.467222 0.034 Uiso calc U . R 1.0 . .
C C7 0.4727(10) -0.0545(9) 0.4837(7) 0.032(2) Uani d U . . 1.0 . .
H H7 0.503361 -0.105911 0.490466 0.038 Uiso calc U . R 1.0 . .
C C8 0.4784(9) -0.0250(9) 0.4162(7) 0.030(2) Uani d U . . 1.0 . .
H H8 0.444156 0.023675 0.406413 0.036 Uiso calc U . R 1.0 . .
C C9 0.5918(9) 0.0175(9) 0.4409(7) 0.033(2) Uani d U . . 1.0 . .
H H9 0.623716 -0.032959 0.448763 0.04 Uiso calc U . R 1.0 . .
C C10 0.6436(11) 0.0924(10) 0.5225(8) 0.039(2) Uani d U . . 1.0 . .
H H10 0.717649 0.114985 0.539952 0.047 Uiso calc U . R 1.0 . .
C C11 0.5232(10) 0.0190(10) 0.5661(7) 0.035(2) Uani d U . . 1.0 . .
H H11 0.491467 0.069349 0.556506 0.042 Uiso calc U . R 1.0 . .
C C12 0.5148(12) -0.0057(12) 0.6404(8) 0.053(3) Uani d U . . 1.0 . .
H H12A 0.443389 -0.025848 0.629995 0.064 Uiso calc U . R 1.0 . .
H H12B 0.553173 0.047912 0.691995 0.064 Uiso calc U . R 1.0 . .
C C13 0.6739(10) 0.2596(9) 0.5299(7) 0.033(2) Uani d U . . 1.0 . .
H H13 0.740042 0.252189 0.535984 0.039 Uiso calc U . R 1.0 . .
C C14 0.6308(10) 0.2939(9) 0.4577(7) 0.037(3) Uani d U . D 1.0 . .
H H14 0.561823 0.29614 0.447973 0.044 Uiso calc U . R 1.0 . .
C C15 0.7028(10) 0.3935(9) 0.4783(7) 0.034(2) Uani d U . . 1.0 . .
H H15 0.772047 0.389794 0.491578 0.04 Uiso calc U . R 1.0 . .
C C16 0.7057(10) 0.4547(9) 0.5586(8) 0.037(2) Uani d U . . 1.0 . .
H H16 0.750163 0.519732 0.572977 0.045 Uiso calc U . R 1.0 . .
C C17 0.6877(9) 0.3216(8) 0.6119(7) 0.029(2) Uani d U . . 1.0 . .
H H17 0.619694 0.32038 0.607708 0.035 Uiso calc U . R 1.0 . .
C C18 0.7434(9) 0.2907(9) 0.6895(7) 0.030(2) Uani d U . . 1.0 . .
H H18A 0.752713 0.333994 0.741929 0.036 Uiso calc U . R 1.0 . .
H H18B 0.70402 0.227589 0.684788 0.036 Uiso calc U . R 1.0 . .
C C19 0.5939(10) 0.5450(10) 0.5544(8) 0.037(2) Uani d U . . 1.0 . .
H H19 0.657155 0.595779 0.56963 0.044 Uiso calc U . R 1.0 . .
C C20 0.5097(10) 0.5446(9) 0.4687(7) 0.036(2) Uani d U . . 1.0 . .
H H20 0.450972 0.48766 0.450273 0.043 Uiso calc U . R 1.0 . .
C C21 0.4774(10) 0.6269(9) 0.4850(8) 0.032(2) Uani d U . . 1.0 . .
H H21 0.536994 0.682778 0.502622 0.039 Uiso calc U . R 1.0 . .
C C22 0.4476(9) 0.6346(9) 0.5549(8) 0.033(2) Uani d U . . 1.0 . .
H H22 0.428071 0.692239 0.563424 0.04 Uiso calc U . R 1.0 . .
C C23 0.5633(10) 0.5581(10) 0.6266(8) 0.038(2) Uani d U . . 1.0 . .
H H23 0.508863 0.501112 0.617093 0.045 Uiso calc U . R 1.0 . .
C C24 0.6569(11) 0.5739(11) 0.7113(8) 0.044(3) Uani d U . . 1.0 . .
H H24A 0.683828 0.520684 0.709614 0.052 Uiso calc U . R 1.0 . .
H H24B 0.710796 0.631551 0.723316 0.052 Uiso calc U . R 1.0 . .
C C25 0.2724(9) 0.5663(8) 0.5276(7) 0.027(2) Uani d U . . 1.0 . .
H H25 0.278672 0.63386 0.536595 0.032 Uiso calc U . R 1.0 . .
C C26 0.1834(9) 0.5090(9) 0.4414(7) 0.028(2) Uani d U . . 1.0 . .
H H26 0.18125 0.442295 0.431372 0.034 Uiso calc U . R 1.0 . .
C C27 0.0880(10) 0.5158(9) 0.4382(7) 0.031(2) Uani d U . . 1.0 . .
H H27 0.092368 0.583091 0.449195 0.037 Uiso calc U . R 1.0 . .
C C28 0.0729(10) 0.4822(8) 0.5075(8) 0.030(2) Uani d U . . 1.0 . .
H H28 0.008627 0.49004 0.506215 0.037 Uiso calc U . R 1.0 . .
C C29 0.2511(9) 0.5307(9) 0.5971(7) 0.030(2) Uani d U . . 1.0 . .
H H29 0.255315 0.465996 0.591644 0.036 Uiso calc U . R 1.0 . .
C C30 0.3186(10) 0.5862(8) 0.6828(8) 0.031(3) Uani d U . . 1.0 . .
H H30A 0.389056 0.593372 0.692607 0.038 Uiso calc U . R 1.0 . .
H H30B 0.30582 0.553879 0.72319 0.038 Uiso calc U . R 1.0 . .
C C31 -0.0346(8) 0.3225(9) 0.4766(7) 0.029(2) Uani d U . . 1.0 . .
H H31 -0.081574 0.358512 0.478712 0.035 Uiso calc U . R 1.0 . .
C C32 -0.0800(8) 0.2525(8) 0.3916(7) 0.025(2) Uani d U . . 1.0 . .
H H32 -0.029963 0.221427 0.387336 0.03 Uiso calc U . R 1.0 . .
C C33 -0.1729(9) 0.1808(8) 0.3815(7) 0.027(2) Uani d U . . 1.0 . .
H H33 -0.220313 0.214535 0.387515 0.032 Uiso calc U . R 1.0 . .
C C34 -0.1368(9) 0.1419(9) 0.4578(8) 0.030(2) Uani d U . . 1.0 . .
H H34 -0.197199 0.094652 0.453079 0.037 Uiso calc U . R 1.0 . .
C C35 -0.0093(9) 0.2777(9) 0.5491(8) 0.030(2) Uani d U . . 1.0 . .
H H35 0.04531 0.250424 0.550366 0.036 Uiso calc U . R 1.0 . .
C C36 0.0260(9) 0.3414(9) 0.6332(8) 0.031(2) Uani d U . . 1.0 . .
H H36A 0.037633 0.306665 0.676671 0.037 Uiso calc U . R 1.0 . .
H H36B 0.090462 0.389174 0.648313 0.037 Uiso calc U . R 1.0 . .
C C37 -0.0920(10) -0.0040(9) 0.4439(8) 0.034(2) Uani d U . . 1.0 . .
H H37 -0.157277 -0.028933 0.446369 0.04 Uiso calc U . R 1.0 . .
C C38 -0.0921(10) -0.0553(9) 0.3639(8) 0.032(2) Uani d U . . 1.0 . .
H H38 -0.027482 -0.027675 0.361403 0.038 Uiso calc U . R 1.0 . .
C C39 -0.1073(10) -0.1580(9) 0.3641(8) 0.034(2) Uani d U . . 1.0 . .
H H39 -0.173239 -0.183384 0.365286 0.04 Uiso calc U . R 1.0 . .
C C40 -0.0290(10) -0.1619(10) 0.4395(9) 0.040(2) Uani d U . . 1.0 . .
H H40 -0.039901 -0.228529 0.4399 0.048 Uiso calc U . R 1.0 . .
C C41 -0.0047(13) -0.0099(10) 0.5179(9) 0.049(3) Uani d U . . 1.0 . .
H H41 0.059674 0.018067 0.515112 0.058 Uiso calc U . R 1.0 . .
C C42 0.0021(16) 0.0364(13) 0.6074(11) 0.067(4) Uani d U . . 1.0 . .
H H42A 0.052016 0.018662 0.652773 0.081 Uiso calc U . R 1.0 . .
H H42B 0.025063 0.10503 0.619727 0.081 Uiso calc U . R 1.0 . .
C C43 -0.3118(10) 0.1448(9) -0.1474(8) 0.035(3) Uani d U . . 1.0 . .
H H43A -0.290909 0.173304 -0.186403 0.042 Uiso calc U . R 1.0 . .
H H43B -0.312223 0.079285 -0.158729 0.042 Uiso calc U . R 1.0 . .
C C44 -0.2383(10) 0.1975(9) -0.0555(8) 0.036(2) Uani d U . . 1.0 . .
H H44 -0.169571 0.196466 -0.047525 0.043 Uiso calc U . R 1.0 . .
C C45 -0.2567(9) 0.1618(8) 0.0093(7) 0.028(2) Uani d U . . 1.0 . .
H H45 -0.327829 0.156322 -0.001504 0.034 Uiso calc U . R 1.0 . .
C C46 -0.1863(11) 0.2252(9) 0.0994(8) 0.035(2) Uani d U . . 1.0 . .
H H46 -0.115713 0.225247 0.113315 0.042 Uiso calc U . R 1.0 . .
C C47 -0.1919(10) 0.3245(9) 0.0992(8) 0.032(2) Uani d U . . 1.0 . .
H H47 -0.262337 0.322102 0.088551 0.038 Uiso calc U . R 1.0 . .
C C48 -0.1766(10) 0.3546(9) 0.0278(8) 0.033(2) Uani d U . . 1.0 . .
H H48 -0.187635 0.416378 0.026675 0.04 Uiso calc U . R 1.0 . .
C C49 -0.0568(10) 0.4272(9) -0.0969(7) 0.034(3) Uani d U . . 1.0 . .
H H49A -0.032012 0.426802 -0.140893 0.041 Uiso calc U . R 1.0 . .
H H49B -0.106597 0.365516 -0.112335 0.041 Uiso calc U . R 1.0 . .
C C50 0.0284(9) 0.4418(8) -0.0140(7) 0.027(2) Uani d U . . 1.0 . .
H H50 0.055684 0.388325 -0.017188 0.033 Uiso calc U . R 1.0 . .
C C51 -0.0049(9) 0.4481(7) 0.0613(7) 0.023(2) Uani d U . . 1.0 . .
H H51 -0.039438 0.496705 0.060962 0.027 Uiso calc U . R 1.0 . .
C C52 0.0822(10) 0.4710(9) 0.1444(8) 0.033(2) Uani d U . . 1.0 . .
H H52 0.111203 0.418345 0.146873 0.039 Uiso calc U . R 1.0 . .
C C53 0.1637(9) 0.5607(8) 0.1555(7) 0.028(2) Uani d U . . 1.0 . .
H H53 0.132259 0.61177 0.152145 0.034 Uiso calc U . R 1.0 . .
C C54 0.1919(10) 0.5474(8) 0.0820(7) 0.030(2) Uani d U . . 1.0 . .
H H54 0.24243 0.605741 0.088175 0.036 Uiso calc U . R 1.0 . .
C C57 0.3222(10) 0.4287(9) 0.0085(8) 0.033(2) Uani d U . D 1.0 . .
H H57 0.292465 0.363403 0.007789 0.04 Uiso calc U . R 1.0 A 1
C C58 0.3308(10) 0.4929(9) 0.0896(8) 0.032(2) Uani d U . . 1.0 . .
H H58 0.355314 0.559223 0.090184 0.039 Uiso calc U . R 1.0 . .
C C59 0.4014(10) 0.4779(9) 0.1672(8) 0.036(2) Uani d U . . 1.0 . .
H H59 0.371438 0.41394 0.169358 0.044 Uiso calc U . R 1.0 . .
C C60 0.5049(10) 0.4844(9) 0.1690(8) 0.036(2) Uani d U . . 1.0 . .
H H60 0.534503 0.548878 0.167708 0.043 Uiso calc U . R 1.0 . .
C C61 0.4836(10) 0.4200(9) 0.0874(8) 0.035(2) Uani d U . . 1.0 . .
H H61 0.549723 0.425194 0.08588 0.042 Uiso calc U . R 1.0 . .
C C62 0.4371(11) 0.2265(11) -0.0726(9) 0.047(3) Uani d U . . 1.0 . .
H H62A 0.400852 0.174344 -0.125457 0.056 Uiso calc U . R 1.0 . .
H H62B 0.399868 0.27247 -0.078451 0.056 Uiso calc U . R 1.0 . .
C C63 0.4409(10) 0.1899(9) 0.0039(8) 0.034(2) Uani d U . . 1.0 . .
H H63 0.370666 0.162936 -0.003674 0.041 Uiso calc U . R 1.0 . .
C C64 0.5007(9) 0.2599(9) 0.0871(7) 0.029(2) Uani d U . . 1.0 . .
H H64 0.567568 0.29342 0.091086 0.034 Uiso calc U . R 1.0 . .
C C65 0.5165(10) 0.2206(8) 0.1591(7) 0.030(2) Uani d U . . 1.0 . .
H H65 0.449516 0.193057 0.157769 0.036 Uiso calc U . R 1.0 . .
C C66 0.5614(10) 0.1465(9) 0.1509(8) 0.033(2) Uani d U . . 1.0 . .
H H66 0.628795 0.17451 0.153136 0.04 Uiso calc U . R 1.0 . .
C C67 0.4951(9) 0.0714(9) 0.0646(7) 0.029(2) Uani d U . . 1.0 . .
H H67 0.527445 0.022068 0.059018 0.035 Uiso calc U . R 1.0 . .
C C68 0.2950(11) -0.0921(10) -0.1164(8) 0.045(3) Uani d U . . 1.0 . .
H H68A 0.234164 -0.127721 -0.170238 0.054 Uiso calc U . R 1.0 . .
H H68B 0.309937 -0.025439 -0.114695 0.054 Uiso calc U . R 1.0 . .
C C69 0.2743(10) -0.1059(9) -0.0408(8) 0.037(2) Uani d U . . 1.0 . .
H H69 0.223693 -0.075181 -0.037574 0.045 Uiso calc U . R 1.0 . .
C C70 0.3717(10) -0.0677(9) 0.0437(8) 0.031(2) Uani d U . . 1.0 . .
H H70 0.425898 -0.092417 0.039548 0.037 Uiso calc U . R 1.0 . .
C C71 0.3475(10) -0.0927(8) 0.1154(7) 0.030(2) Uani d U . . 1.0 . .
H H71 0.296243 -0.06402 0.120608 0.036 Uiso calc U . R 1.0 . .
C C72 0.3054(10) -0.1980(9) 0.0922(7) 0.035(3) Uani d U . . 1.0 . .
H H72 0.355633 -0.226791 0.084794 0.043 Uiso calc U . R 1.0 . .
C C73 0.2069(10) -0.2296(9) 0.0062(7) 0.030(2) Uani d U . . 1.0 . .
H H73 0.178443 -0.298882 -0.009032 0.036 Uiso calc U . R 1.0 . .
C C74 -0.0313(11) -0.2907(8) -0.1608(7) 0.034(3) Uani d U . . 1.0 . .
H H74A -0.089649 -0.289202 -0.211156 0.041 Uiso calc U . R 1.0 . .
H H74B 0.030693 -0.252248 -0.160317 0.041 Uiso calc U . R 1.0 . .
C C75 -0.0384(10) -0.2483(8) -0.0816(7) 0.033(2) Uani d U . . 1.0 . .
H H75 -0.032333 -0.181155 -0.077294 0.04 Uiso calc U . R 1.0 . .
C C76 0.0420(9) -0.2551(8) -0.0018(7) 0.028(2) Uani d U . . 1.0 . .
H H76 0.044778 -0.320352 -0.010803 0.034 Uiso calc U . R 1.0 . .
C C77 0.0215(9) -0.2308(8) 0.0740(7) 0.031(2) Uani d U . . 1.0 . .
H H77 0.026395 -0.1635 0.08685 0.037 Uiso calc U . R 1.0 . .
C C78 -0.0876(10) -0.2902(9) 0.0530(8) 0.035(2) Uani d U . . 1.0 . .
H H78 -0.092295 -0.357439 0.040033 0.043 Uiso calc U . R 1.0 . .
C C79 -0.1554(10) -0.2727(9) -0.0256(8) 0.035(2) Uani d U . . 1.0 . .
H H79 -0.225944 -0.310398 -0.041044 0.042 Uiso calc U . R 1.0 . .
C C80 -0.2984(12) -0.1741(11) -0.1694(9) 0.052(3) Uani d U . . 1.0 . .
H H80A -0.314412 -0.142767 -0.21528 0.062 Uiso calc U . R 1.0 . .
H H80B -0.245129 -0.201735 -0.169102 0.062 Uiso calc U . R 1.0 . .
C C81 -0.2623(10) -0.1045(10) -0.0838(8) 0.039(3) Uani d U . . 1.0 . .
H H81 -0.200294 -0.054506 -0.072745 0.047 Uiso calc U . R 1.0 . .
C C82 -0.2382(10) -0.1497(9) -0.0137(8) 0.034(2) Uani d U . . 1.0 . .
H H82 -0.295851 -0.206108 -0.027956 0.041 Uiso calc U . R 1.0 . .
C C83 -0.2134(10) -0.0841(9) 0.0693(8) 0.034(2) Uani d U . . 1.0 . .
H H83 -0.152273 -0.029929 0.086457 0.041 Uiso calc U . R 1.0 . .
C C84 -0.3043(10) -0.0530(8) 0.0532(8) 0.034(2) Uani d U . . 1.0 . .
H H84 -0.363704 -0.109833 0.033062 0.041 Uiso calc U . R 1.0 . .
C C85 -0.3247(11) -0.0026(9) -0.0199(9) 0.040(3) Uani d U . . 1.0 . .
H H85 -0.386129 0.017059 -0.030078 0.047 Uiso calc U . R 1.0 . .
C C86 0.346(3) 0.089(2) 0.267(2) 0.116(10) Uani d U P D 0.5 . .
H H86A 0.295385 0.030327 0.255997 0.174 Uiso calc U P R 0.5 . .
H H86B 0.365036 0.085651 0.219906 0.174 Uiso calc U P R 0.5 . .
H H86C 0.405438 0.100235 0.32036 0.174 Uiso calc U P R 0.5 . .
C C87 0.3016(18) 0.1682(17) 0.2725(14) 0.098(6) Uani d U P DG 0.5 . .
C C88 0.3578(17) 0.2594(19) 0.2874(16) 0.093(6) Uani d U P DG 0.5 . .
H H88 0.42528 0.27324 0.294726 0.111 Uiso calc U P R 0.5 . .
C C89 0.315(2) 0.3305(15) 0.2916(17) 0.091(7) Uani d U P G 0.5 . .
H H89 0.353446 0.392823 0.301797 0.109 Uiso calc U P R 0.5 . .
C C90 0.216(2) 0.3102(18) 0.2809(17) 0.091(6) Uani d U P G 0.5 . .
H H90 0.18711 0.358788 0.283785 0.11 Uiso calc U P R 0.5 . .
C C91 0.1601(18) 0.219(2) 0.2660(19) 0.099(6) Uani d U P G 0.5 . .
H H91 0.092607 0.20517 0.258703 0.118 Uiso calc U P R 0.5 . .
C C92 0.2028(18) 0.1480(16) 0.2618(17) 0.092(6) Uani d U P DG 0.5 . .
H H92 0.164439 0.085586 0.251632 0.11 Uiso calc U P R 0.5 . .
C C93 0.309(2) 0.1648(17) 0.5862(16) 0.085(5) Uani d U P D 0.670(16) B 1
H H93 0.375052 0.161414 0.614565 0.102 Uiso calc U P R 0.670(16) B 1
C C94 0.388(2) 0.263(2) 0.521(2) 0.092(7) Uani d U P D 0.670(16) B 1
H H94A 0.365661 0.297455 0.479112 0.139 Uiso calc U P R 0.670(16) B 1
H H94B 0.44166 0.305338 0.574616 0.139 Uiso calc U P R 0.670(16) B 1
H H94C 0.413477 0.215815 0.498953 0.139 Uiso calc U P R 0.670(16) B 1
C C95 0.228(3) 0.252(3) 0.475(2) 0.103(8) Uani d U P D 0.670(16) B 1
H H95A 0.264713 0.289227 0.45108 0.155 Uiso calc U P R 0.670(16) B 1
H H95B 0.170976 0.200757 0.429237 0.155 Uiso calc U P R 0.670(16) B 1
H H95C 0.201801 0.290786 0.505322 0.155 Uiso calc U P R 0.670(16) B 1
N N1 0.2961(16) 0.2124(15) 0.5358(14) 0.080(5) Uani d U P D 0.670(16) B 1
O O71 0.2451(14) 0.1216(14) 0.6033(12) 0.084(6) Uani d U P D 0.670(16) B 1
C C93A 0.330(3) 0.147(3) 0.501(2) 0.087(6) Uani d U P D 0.330(16) B 2
H H93A 0.399186 0.166985 0.511818 0.105 Uiso calc U P R 0.330(16) B 2
C C94A 0.354(4) 0.313(3) 0.535(4) 0.094(8) Uani d U P D 0.330(16) B 2
H H94D 0.311579 0.352121 0.538054 0.14 Uiso calc U P R 0.330(16) B 2
H H94E 0.412314 0.328752 0.590101 0.14 Uiso calc U P R 0.330(16) B 2
H H94F 0.377142 0.324391 0.491659 0.14 Uiso calc U P R 0.330(16) B 2
C C95A 0.198(3) 0.232(4) 0.501(4) 0.075(8) Uani d U P D 0.330(16) B 2
H H95D 0.214693 0.299469 0.518268 0.113 Uiso calc U P R 0.330(16) B 2
H H95E 0.146723 0.206998 0.441321 0.113 Uiso calc U P R 0.330(16) B 2
H H95F 0.172764 0.204497 0.537255 0.113 Uiso calc U P R 0.330(16) B 2
N N1A 0.291(2) 0.207(2) 0.509(2) 0.084(6) Uani d U P D 0.330(16) B 2
O O71A 0.289(3) 0.063(3) 0.480(3) 0.103(11) Uani d U P D 0.330(16) B 2
O O1 0.0656(6) -0.1274(6) 0.4368(6) 0.0354(18) Uani d U . . 1.0 . .
O O2 0.1524(7) -0.2644(6) 0.5856(6) 0.038(2) Uani d U . . 1.0 . .
H H2A 0.169792 -0.276828 0.632671 0.057 Uiso calc U . R 1.0 . .
O O3 0.2993(7) -0.1890(6) 0.5297(5) 0.0332(18) Uani d U . . 1.0 . .
O O4 0.2633(7) -0.2347(6) 0.3110(5) 0.035(2) Uani d U . . 1.0 . .
H H4A 0.258494 -0.29035 0.292141 0.052 Uiso d U . R 1.0 . .
O O5 0.0654(6) -0.2334(7) 0.2922(5) 0.039(2) Uani d U . . 1.0 . .
H H5A 0.052447 -0.290689 0.287409 0.058 Uiso d U . R 1.0 . .
O O6 0.3625(6) -0.0923(6) 0.4631(5) 0.0274(17) Uani d U . . 1.0 . .
O O7 0.5582(9) -0.0833(9) 0.6504(7) 0.074(4) Uani d U . . 1.0 . .
H H7A 0.592778 -0.076303 0.702476 0.11 Uiso d U . R 1.0 . .
O O8 0.6256(7) 0.0589(6) 0.5870(5) 0.0367(19) Uani d U . . 1.0 . .
O O9 0.6100(7) 0.0550(6) 0.3781(5) 0.035(2) Uani d U . . 1.0 . .
H H9A 0.613923 0.013274 0.343503 0.053 Uiso calc U . R 1.0 . .
O O10 0.4366(7) -0.0979(6) 0.3395(5) 0.036(2) Uani d U . . 1.0 . .
H H10A 0.382104 -0.133896 0.333067 0.054 Uiso d U . R 1.0 . .
O O11 0.6017(7) 0.1679(6) 0.5125(5) 0.039(2) Uani d U . . 1.0 . .
O O12 0.8375(7) 0.2903(6) 0.6934(5) 0.036(2) Uani d U . . 1.0 . .
H H12 0.831551 0.238916 0.663491 0.053 Uiso calc U . R 1.0 . .
O O13 0.7445(6) 0.4159(6) 0.6259(5) 0.0311(18) Uani d U . . 1.0 . .
O O14 0.6713(7) 0.4341(7) 0.4087(5) 0.038(2) Uani d U . . 1.0 . .
H H14A 0.610045 0.42954 0.391774 0.056 Uiso calc U . R 1.0 . .
O O15 0.6271(7) 0.2369(6) 0.3810(5) 0.037(2) Uani d U . D 1.0 . .
H H15A 0.589381 0.182238 0.367689 0.055 Uiso d U . R 1.0 . .
O O16 0.6115(7) 0.4549(6) 0.5423(6) 0.039(2) Uani d U . . 1.0 . .
O O17 0.6194(7) 0.5815(7) 0.7740(6) 0.047(2) Uani d U . . 1.0 . .
H H17A 0.623402 0.537078 0.795916 0.071 Uiso d U . R 1.0 . .
O O18 0.5290(7) 0.6358(6) 0.6318(5) 0.0357(19) Uani d U . . 1.0 . .
O O19 0.3990(7) 0.6319(7) 0.4086(5) 0.040(2) Uani d U . . 1.0 . .
H H19A 0.421709 0.676203 0.392225 0.06 Uiso d U . R 1.0 . .
O O20 0.5439(7) 0.5396(6) 0.4073(6) 0.040(2) Uani d U . . 1.0 . .
H H20A 0.595308 0.585083 0.421913 0.06 Uiso d U . R 1.0 . .
O O21 0.3617(6) 0.5519(6) 0.5312(5) 0.0310(17) Uani d U . . 1.0 . .
O O22 0.3060(7) 0.6796(6) 0.6997(6) 0.043(2) Uani d U . . 1.0 . .
H H22A 0.341165 0.707923 0.751617 0.064 Uiso calc U . R 1.0 . .
O O23 0.1493(6) 0.5283(6) 0.5869(5) 0.0322(18) Uani d U . . 1.0 . .
O O24 0.0073(6) 0.4685(6) 0.3586(5) 0.034(2) Uani d U . . 1.0 . .
H H24 -0.019229 0.504267 0.332963 0.052 Uiso d U . R 1.0 . .
O O25 0.2072(6) 0.5464(5) 0.3806(5) 0.0273(18) Uani d U . . 1.0 . .
H H25A 0.267854 0.551715 0.392656 0.041 Uiso d U . R 1.0 . .
O O26 0.0615(6) 0.3861(5) 0.4876(5) 0.0275(17) Uani d U . . 1.0 . .
O O27 -0.0502(7) 0.3861(6) 0.6315(5) 0.038(2) Uani d U . . 1.0 . .
H H27A -0.02203 0.439353 0.666276 0.058 Uiso calc U . R 1.0 . .
O O28 -0.0974(6) 0.2019(6) 0.5327(5) 0.0287(17) Uani d U . . 1.0 . .
O O29 -0.2225(7) 0.1171(5) 0.3003(5) 0.031(2) Uani d U . . 1.0 . .
H H29A -0.192079 0.077742 0.298476 0.047 Uiso calc U . R 1.0 . .
O O30 -0.1088(7) 0.2985(6) 0.3255(5) 0.036(2) Uani d U . . 1.0 . .
H H30 -0.070067 0.353529 0.343559 0.054 Uiso calc U . R 1.0 . .
O O31 -0.0704(6) 0.0920(5) 0.4464(5) 0.0276(17) Uani d U . . 1.0 . .
O O32 -0.0858(14) 0.0092(11) 0.6071(9) 0.098(4) Uani d U . . 1.0 . .
H H32A -0.114671 -0.047074 0.579362 0.147 Uiso d U . R 1.0 . .
O O33 -0.0219(8) -0.1140(6) 0.5113(6) 0.043(2) Uani d U . . 1.0 . .
O O34 -0.1110(7) -0.2105(6) 0.2882(6) 0.041(2) Uani d U . . 1.0 . .
H H34A -0.167199 -0.2521 0.260575 0.062 Uiso calc U . R 1.0 . .
O O35 -0.1789(7) -0.0479(6) 0.2914(6) 0.039(2) Uani d U . . 1.0 . .
H H35A -0.230563 -0.072284 0.296808 0.059 Uiso d U . R 1.0 . .
O O36 -0.0700(6) 0.3633(6) 0.0493(5) 0.0315(18) Uani d U . . 1.0 . .
O O37 -0.2400(7) 0.2895(6) -0.0516(5) 0.041(2) Uani d U . . 1.0 . .
O O38 -0.4124(7) 0.1485(7) -0.1621(5) 0.043(2) Uani d U . . 1.0 . .
H H38A -0.421148 0.194995 -0.1796 0.064 Uiso d U . R 1.0 . .
O O39 -0.2126(7) 0.1963(6) 0.1595(5) 0.033(2) Uani d U . . 1.0 . .
H H39A -0.179444 0.23681 0.206813 0.05 Uiso d U . R 1.0 . .
O O40 -0.1302(7) 0.3854(6) 0.1776(5) 0.039(2) Uani d U . . 1.0 . .
H H40A -0.069946 0.389269 0.189362 0.059 Uiso calc U . R 1.0 . .
O O41 -0.2443(6) 0.0726(6) 0.0075(5) 0.0317(18) Uani d U . . 1.0 . .
O O42 -0.3408(7) -0.0653(6) -0.0932(6) 0.039(2) Uani d U . . 1.0 . .
O O43 -0.3849(9) -0.2437(7) -0.1832(7) 0.066(3) Uani d U . . 1.0 . .
H H43 -0.422935 -0.265508 -0.23566 0.099 Uiso d U . R 1.0 . .
O O44 -0.1973(7) -0.1349(7) 0.1337(6) 0.041(2) Uani d U . . 1.0 . .
H H44A -0.179241 -0.180901 0.120722 0.061 Uiso d U . R 1.0 . .
O O45 -0.2962(7) 0.0051(6) 0.1287(6) 0.039(2) Uani d U . . 1.0 . .
H H45A -0.235446 0.025696 0.165127 0.058 Uiso d U . R 1.0 . .
O O46 -0.1484(6) -0.1756(6) -0.0027(5) 0.0349(19) Uani d U . . 1.0 . .
O O47 -0.1375(7) -0.2965(6) -0.0932(5) 0.0323(18) Uani d U . . 1.0 . .
O O48 -0.0294(8) -0.3801(6) -0.1687(5) 0.038(2) Uani d U . . 1.0 . .
H H48A 0.025129 -0.383132 -0.168847 0.056 Uiso d U . R 1.0 . .
O O49 0.0919(7) -0.2459(6) 0.1452(5) 0.035(2) Uani d U . . 1.0 . .
H H49 0.129354 -0.195017 0.181946 0.052 Uiso d U . R 1.0 . .
O O50 -0.1079(7) -0.2688(6) 0.1220(5) 0.036(2) Uani d U . . 1.0 . .
H H50A -0.051496 -0.243898 0.16459 0.055 Uiso d U . R 1.0 . .
O O51 0.1391(6) -0.1931(5) 0.0179(5) 0.0309(17) Uani d U . . 1.0 . .
O O52 0.2330(7) -0.2076(6) -0.0579(5) 0.0338(19) Uani d U . . 1.0 . .
O O53 0.3762(9) -0.1218(8) -0.1144(7) 0.058(3) Uani d U . . 1.0 . .
H H53A 0.407117 -0.089156 -0.13549 0.087 Uiso calc U . R 1.0 . .
O O54 0.4354(7) -0.0609(6) 0.1932(5) 0.042(2) Uani d U . . 1.0 . .
H H54A 0.420694 -0.072291 0.232281 0.063 Uiso calc U . R 1.0 . .
O O55 0.2828(6) -0.2248(7) 0.1567(5) 0.036(2) Uani d U . . 1.0 . .
H H55 0.222865 -0.227851 0.145592 0.055 Uiso calc U . R 1.0 . .
O O56 0.4024(6) 0.0333(6) 0.0628(5) 0.0313(18) Uani d U . . 1.0 . .
O O57 0.4863(6) 0.1165(6) -0.0002(5) 0.0315(18) Uani d U . . 1.0 . .
O O58 0.5359(8) 0.2688(7) -0.0614(6) 0.051(3) Uani d U . . 1.0 . .
H H58A 0.578282 0.265715 -0.015059 0.077 Uiso d U . R 1.0 . .
O O59 0.5781(8) 0.2923(6) 0.2372(5) 0.039(2) Uani d U . . 1.0 . .
H H59A 0.585671 0.269578 0.278411 0.059 Uiso calc U . R 1.0 . .
O O60 0.5761(6) 0.1020(6) 0.2198(5) 0.0306(19) Uani d U . . 1.0 . .
H H60A 0.637681 0.119027 0.253779 0.046 Uiso calc U . R 1.0 . .
O O61 0.4450(6) 0.3268(6) 0.0927(5) 0.0291(17) Uani d U . . 1.0 . .
O O62 0.4223(7) 0.4366(6) 0.0149(5) 0.0356(18) Uani d U . . 1.0 . .
C C56 0.262(2) 0.4390(17) -0.0744(11) 0.041(4) Uani d U P D 0.56(2) C 1
H H56A 0.197246 0.444415 -0.075691 0.049 Uiso calc U P R 0.56(2) C 1
H H56B 0.297356 0.498341 -0.079511 0.049 Uiso calc U P R 0.56(2) C 1
O O63 0.2392(13) 0.3689(11) -0.1454(10) 0.048(5) Uani d U P D 0.56(2) C 1
H H63A 0.190089 0.369265 -0.188995 0.071 Uiso d U P R 0.56(2) C 1
C C56A 0.271(2) 0.468(2) -0.0602(19) 0.039(4) Uani d U P D 0.44(2) C 2
H H56C 0.247854 0.420577 -0.114948 0.046 Uiso calc U P R 0.44(2) C 2
H H56D 0.209526 0.47503 -0.056022 0.046 Uiso calc U P R 0.44(2) C 2
O O63A 0.3230(15) 0.5522(13) -0.0651(12) 0.039(5) Uani d U P D 0.44(2) C 2
H H63O 0.284565 0.57626 -0.097279 0.059 Uiso d U P R 0.44(2) C 2
O O64 0.4143(7) 0.5456(6) 0.2439(6) 0.040(2) Uani d U . . 1.0 . .
H H64A 0.465374 0.547438 0.286932 0.06 Uiso d U . R 1.0 . .
O O65 0.5704(7) 0.4713(6) 0.2403(6) 0.044(2) Uani d U . . 1.0 . .
H H65A 0.543089 0.421945 0.248137 0.066 Uiso calc U . R 1.0 . .
O O66 0.2344(6) 0.4749(6) 0.0874(5) 0.0312(17) Uani d U . . 1.0 . .
O O67 0.1039(6) 0.5232(6) 0.0024(5) 0.0286(17) Uani d U . . 1.0 . .
O O68 -0.1069(6) 0.4985(6) -0.0973(5) 0.0327(19) Uani d U . . 1.0 . .
H H68 -0.070811 0.54774 -0.098673 0.049 Uiso d U . R 1.0 . .
O O69 0.0615(7) 0.4900(6) 0.2132(5) 0.039(2) Uani d U . . 1.0 . .
H H69A 0.112353 0.49552 0.258085 0.059 Uiso calc U . R 1.0 . .
O O70 0.2480(6) 0.5893(6) 0.2333(5) 0.034(2) Uani d U . . 1.0 . .
H H70A 0.297296 0.582295 0.225196 0.051 Uiso d 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
C1 C2 . 1.436(18) ?
C1 O2 . 1.453(15) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 O3 . 1.442(16) ?
C2 C3 . 1.552(17) ?
C2 H2 . 1.0 ?
C3 O1 . 1.482(15) ?
C3 C4 . 1.494(19) ?
C3 H3 . 1.0 ?
C4 O5 . 1.392(14) ?
C4 C5 . 1.494(19) ?
C4 H4 . 1.0 ?
C5 O4 . 1.389(15) ?
C5 C6 . 1.472(16) ?
C5 H5 . 1.0 ?
C6 O3 . 1.370(15) ?
C6 O6 . 1.438(15) ?
C6 H6 . 1.0 ?
C7 C8 . 1.375(18) ?
C7 C11 . 1.483(17) ?
C7 O6 . 1.514(16) ?
C7 H7 . 1.0 ?
C8 O10 . 1.422(14) ?
C8 C9 . 1.549(18) ?
C8 H8 . 1.0 ?
C9 O9 . 1.426(15) ?
C9 C10 . 1.484(17) ?
C9 H9 . 1.0 ?
C10 O8 . 1.423(16) ?
C10 O11 . 1.442(17) ?
C10 H10 . 1.0 ?
C11 O8 . 1.407(16) ?
C11 C12 . 1.475(19) ?
C11 H11 . 1.0 ?
C12 O7 . 1.48(2) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.437(18) ?
C13 O11 . 1.478(16) ?
C13 C17 . 1.513(17) ?
C13 H13 . 1.0 ?
C14 O15 . 1.468(13) ?
C14 C15 . 1.559(19) ?
C14 H14 . 1.0 ?
C15 O14 . 1.435(15) ?
C15 C16 . 1.553(18) ?
C15 H15 . 1.0 ?
C16 O16 . 1.342(16) ?
C16 O13 . 1.402(15) ?
C16 H16 . 1.0 ?
C17 O13 . 1.436(15) ?
C17 C18 . 1.523(17) ?
C17 H17 . 1.0 ?
C18 O12 . 1.404(15) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 O16 . 1.463(16) ?
C19 C23 . 1.52(2) ?
C19 C20 . 1.555(16) ?
C19 H19 . 1.0 ?
C20 O20 . 1.377(17) ?
C20 C21 . 1.477(18) ?
C20 H20 . 1.0 ?
C21 O19 . 1.440(15) ?
C21 C22 . 1.474(19) ?
C21 H21 . 1.0 ?
C22 O18 . 1.432(14) ?
C22 O21 . 1.467(15) ?
C22 H22 . 1.0 ?
C23 O18 . 1.403(16) ?
C23 C24 . 1.548(18) ?
C23 H23 . 1.0 ?
C24 O17 . 1.434(18) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 O21 . 1.399(14) ?
C25 C26 . 1.536(16) ?
C25 C29 . 1.542(18) ?
C25 H25 . 1.0 ?
C26 O25 . 1.428(15) ?
C26 C27 . 1.454(18) ?
C26 H26 . 1.0 ?
C27 O24 . 1.394(15) ?
C27 C28 . 1.486(18) ?
C27 H27 . 1.0 ?
C28 O23 . 1.366(14) ?
C28 O26 . 1.412(14) ?
C28 H28 . 1.0 ?
C29 C30 . 1.437(16) ?
C29 O23 . 1.474(15) ?
C29 H29 . 1.0 ?
C30 O22 . 1.484(15) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 O26 . 1.484(14) ?
C31 C32 . 1.495(17) ?
C31 C35 . 1.515(18) ?
C31 H31 . 1.0 ?
C32 O30 . 1.439(14) ?
C32 C33 . 1.511(17) ?
C32 H32 . 1.0 ?
C33 O29 . 1.402(14) ?
C33 C34 . 1.523(17) ?
C33 H33 . 1.0 ?
C34 O28 . 1.307(14) ?
C34 O31 . 1.446(15) ?
C34 H34 . 1.0 ?
C35 O28 . 1.457(15) ?
C35 C36 . 1.464(17) ?
C35 H35 . 1.0 ?
C36 O27 . 1.461(15) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 O31 . 1.425(15) ?
C37 C41 . 1.490(18) ?
C37 C38 . 1.507(18) ?
C37 H37 . 1.0 ?
C38 O35 . 1.479(15) ?
C38 C39 . 1.542(17) ?
C38 H38 . 1.0 ?
C39 C40 . 1.421(19) ?
C39 O34 . 1.426(16) ?
C39 H39 . 1.0 ?
C40 O33 . 1.315(17) ?
C40 O1 . 1.439(16) ?
C40 H40 . 1.0 ?
C41 O33 . 1.537(16) ?
C41 C42 . 1.58(2) ?
C41 H41 . 1.0 ?
C42 O32 . 1.30(3) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 O38 . 1.460(16) ?
C43 C44 . 1.520(17) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 O37 . 1.407(16) ?
C44 C45 . 1.446(18) ?
C44 H44 . 1.0 ?
C45 O41 . 1.418(15) ?
C45 C46 . 1.531(17) ?
C45 H45 . 1.0 ?
C46 O39 . 1.381(15) ?
C46 C47 . 1.543(18) ?
C46 H46 . 1.0 ?
C47 O40 . 1.363(15) ?
C47 C48 . 1.500(18) ?
C47 H47 . 1.0 ?
C48 O37 . 1.402(14) ?
C48 O36 . 1.478(16) ?
C48 H48 . 1.0 ?
C49 O68 . 1.461(16) ?
C49 C50 . 1.471(17) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 O67 . 1.395(15) ?
C50 C51 . 1.599(16) ?
C50 H50 . 1.0 ?
C51 O36 . 1.376(14) ?
C51 C52 . 1.466(17) ?
C51 H51 . 1.0 ?
C52 O69 . 1.378(16) ?
C52 C53 . 1.561(17) ?
C52 H52 . 1.0 ?
C53 O70 . 1.382(14) ?
C53 C54 . 1.522(18) ?
C53 H53 . 1.0 ?
C54 O66 . 1.402(15) ?
C54 O67 . 1.432(14) ?
C54 H54 . 1.0 ?
C57 O62 . 1.452(16) ?
C57 C56 . 1.45(2) ?
C57 C56A . 1.47(2) ?
C57 C58 . 1.547(18) ?
C57 H57 . 1.0 ?
C58 O66 . 1.410(16) ?
C58 C59 . 1.468(19) ?
C58 H58 . 1.0 ?
C59 O64 . 1.487(16) ?
C59 C60 . 1.540(19) ?
C59 H59 . 1.0 ?
C60 O65 . 1.347(16) ?
C60 C61 . 1.485(19) ?
C60 H60 . 1.0 ?
C61 O62 . 1.365(16) ?
C61 O61 . 1.453(16) ?
C61 H61 . 1.0 ?
C62 O58 . 1.415(19) ?
C62 C63 . 1.54(2) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 O57 . 1.450(16) ?
C63 C64 . 1.469(17) ?
C63 H63 . 1.0 ?
C64 C65 . 1.461(17) ?
C64 O61 . 1.481(15) ?
C64 H64 . 1.0 ?
C65 O59 . 1.428(15) ?
C65 C66 . 1.463(18) ?
C65 H65 . 1.0 ?
C66 O60 . 1.463(15) ?
C66 C67 . 1.547(17) ?
C66 H66 . 1.0 ?
C67 O56 . 1.386(15) ?
C67 O57 . 1.414(15) ?
C67 H67 . 1.0 ?
C68 O53 . 1.395(19) ?
C68 C69 . 1.53(2) ?
C68 H68A . 0.99 ?
C68 H68B . 0.99 ?
C69 O52 . 1.479(16) ?
C69 C70 . 1.541(17) ?
C69 H69 . 1.0 ?
C70 O56 . 1.456(15) ?
C70 C71 . 1.538(17) ?
C70 H70 . 1.0 ?
C71 O54 . 1.406(15) ?
C71 C72 . 1.519(18) ?
C71 H71 . 1.0 ?
C72 O55 . 1.414(15) ?
C72 C73 . 1.565(16) ?
C72 H72 . 1.0 ?
C73 O51 . 1.341(16) ?
C73 O52 . 1.410(15) ?
C73 H73 . 1.0 ?
C74 O48 . 1.363(15) ?
C74 C75 . 1.504(17) ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C75 O47 . 1.437(16) ?
C75 C76 . 1.503(16) ?
C75 H75 . 1.0 ?
C76 O51 . 1.438(15) ?
C76 C77 . 1.504(18) ?
C76 H76 . 1.0 ?
C77 O49 . 1.393(14) ?
C77 C78 . 1.566(19) ?
C77 H77 . 1.0 ?
C78 O50 . 1.383(16) ?
C78 C79 . 1.481(18) ?
C78 H78 . 1.0 ?
C79 O47 . 1.345(16) ?
C79 O46 . 1.447(15) ?
C79 H79 . 1.0 ?
C80 O43 . 1.40(2) ?
C80 C81 . 1.519(18) ?
C80 H80A . 0.99 ?
C80 H80B . 0.99 ?
C81 O42 . 1.415(16) ?
C81 C82 . 1.48(2) ?
C81 H81 . 1.0 ?
C82 O46 . 1.452(16) ?
C82 C83 . 1.495(17) ?
C82 H82 . 1.0 ?
C83 O44 . 1.461(16) ?
C83 C84 . 1.496(19) ?
C83 H83 . 1.0 ?
C84 O45 . 1.428(16) ?
C84 C85 . 1.579(19) ?
C84 H84 . 1.0 ?
C85 O41 . 1.337(16) ?
C85 O42 . 1.385(16) ?
C85 H85 . 1.0 ?
C86 C87 . 1.52(2) ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
C87 C88 . 1.39 ?
C87 C92 . 1.39 ?
C88 C89 . 1.39 ?
C88 H88 . 0.95 ?
C89 C90 . 1.39 ?
C89 H89 . 0.95 ?
C90 C91 . 1.39 ?
C90 H90 . 0.95 ?
C91 C92 . 1.39 ?
C91 H91 . 0.95 ?
C92 H92 . 0.95 ?
C93 O71 . 1.22(3) ?
C93 N1 . 1.23(3) ?
C93 H93 . 0.95 ?
C94 N1 . 1.58(3) ?
C94 H94A . 0.98 ?
C94 H94B . 0.98 ?
C94 H94C . 0.98 ?
C95 N1 . 1.49(3) ?
C95 H95A . 0.98 ?
C95 H95B . 0.98 ?
C95 H95C . 0.98 ?
C93A O71A . 1.22(3) ?
C93A N1A . 1.23(3) ?
C93A H93A . 0.95 ?
C94A N1A . 1.58(3) ?
C94A H94D . 0.98 ?
C94A H94E . 0.98 ?
C94A H94F . 0.98 ?
C95A N1A . 1.49(3) ?
C95A H95D . 0.98 ?
C95A H95E . 0.98 ?
C95A H95F . 0.98 ?
O2 H2A . 0.84 ?
O4 H4A . 0.84 ?
O5 H5A . 0.8399 ?
O7 H7A . 0.84 ?
O9 H9A . 0.84 ?
O10 H10A . 0.84 ?
O12 H12 . 0.84 ?
O14 H14A . 0.84 ?
O15 H15A . 0.84 ?
O17 H17A . 0.84 ?
O19 H19A . 0.84 ?
O20 H20A . 0.84 ?
O22 H22A . 0.84 ?
O24 H24 . 0.8401 ?
O25 H25A . 0.84 ?
O27 H27A . 0.84 ?
O29 H29A . 0.84 ?
O30 H30 . 0.84 ?
O32 H32A . 0.84 ?
O34 H34A . 0.84 ?
O35 H35A . 0.84 ?
O38 H38A . 0.84 ?
O39 H39A . 0.84 ?
O40 H40A . 0.84 ?
O43 H43 . 0.84 ?
O44 H44A . 0.84 ?
O45 H45A . 0.84 ?
O48 H48A . 0.84 ?
O49 H49 . 0.84 ?
O50 H50A . 0.84 ?
O53 H53A . 0.84 ?
O54 H54A . 0.84 ?
O55 H55 . 0.84 ?
O58 H58A . 0.84 ?
O59 H59A . 0.84 ?
O60 H60A . 0.84 ?
C56 O63 . 1.386(18) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
O63 H63A . 0.84 ?
C56A O63A . 1.399(19) ?
C56A H56C . 0.99 ?
C56A H56D . 0.99 ?
O63A H63O . 0.84 ?
O64 H64A . 0.84 ?
O65 H65A . 0.84 ?
O68 H68 . 0.84 ?
O69 H69A . 0.84 ?
O70 H70A . 0.84 ?

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
C2 C1 O2 . . 112.3(10) ?
C2 C1 H1A . . 109.1 ?
O2 C1 H1A . . 109.1 ?
C2 C1 H1B . . 109.1 ?
O2 C1 H1B . . 109.1 ?
H1A C1 H1B . . 107.9 ?
C1 C2 O3 . . 108.4(10) ?
C1 C2 C3 . . 113.5(12) ?
O3 C2 C3 . . 109.1(9) ?
C1 C2 H2 . . 108.6 ?
O3 C2 H2 . . 108.6 ?
C3 C2 H2 . . 108.6 ?
O1 C3 C4 . . 105.2(10) ?
O1 C3 C2 . . 106.8(10) ?
C4 C3 C2 . . 114.3(11) ?
O1 C3 H3 . . 110.1 ?
C4 C3 H3 . . 110.1 ?
C2 C3 H3 . . 110.1 ?
O5 C4 C5 . . 113.6(10) ?
O5 C4 C3 . . 110.0(12) ?
C5 C4 C3 . . 111.0(10) ?
O5 C4 H4 . . 107.3 ?
C5 C4 H4 . . 107.3 ?
C3 C4 H4 . . 107.3 ?
O4 C5 C6 . . 113.4(12) ?
O4 C5 C4 . . 115.1(10) ?
C6 C5 C4 . . 109.4(10) ?
O4 C5 H5 . . 106.1 ?
C6 C5 H5 . . 106.1 ?
C4 C5 H5 . . 106.1 ?
O3 C6 O6 . . 110.8(9) ?
O3 C6 C5 . . 116.0(11) ?
O6 C6 C5 . . 106.5(9) ?
O3 C6 H6 . . 107.7 ?
O6 C6 H6 . . 107.7 ?
C5 C6 H6 . . 107.7 ?
C8 C7 C11 . . 114.7(12) ?
C8 C7 O6 . . 108.2(9) ?
C11 C7 O6 . . 107.7(10) ?
C8 C7 H7 . . 108.7 ?
C11 C7 H7 . . 108.7 ?
O6 C7 H7 . . 108.7 ?
C7 C8 O10 . . 113.7(11) ?
C7 C8 C9 . . 107.0(10) ?
O10 C8 C9 . . 107.2(10) ?
C7 C8 H8 . . 109.6 ?
O10 C8 H8 . . 109.6 ?
C9 C8 H8 . . 109.6 ?
O9 C9 C10 . . 107.9(11) ?
O9 C9 C8 . . 113.6(9) ?
C10 C9 C8 . . 111.5(11) ?
O9 C9 H9 . . 107.9 ?
C10 C9 H9 . . 107.9 ?
C8 C9 H9 . . 107.9 ?
O8 C10 O11 . . 106.8(11) ?
O8 C10 C9 . . 110.0(11) ?
O11 C10 C9 . . 109.3(10) ?
O8 C10 H10 . . 110.2 ?
O11 C10 H10 . . 110.2 ?
C9 C10 H10 . . 110.2 ?
O8 C11 C12 . . 109.4(10) ?
O8 C11 C7 . . 110.1(11) ?
C12 C11 C7 . . 117.9(12) ?
O8 C11 H11 . . 106.2 ?
C12 C11 H11 . . 106.2 ?
C7 C11 H11 . . 106.2 ?
C11 C12 O7 . . 104.8(13) ?
C11 C12 H12A . . 110.8 ?
O7 C12 H12A . . 110.8 ?
C11 C12 H12B . . 110.8 ?
O7 C12 H12B . . 110.8 ?
H12A C12 H12B . . 108.9 ?
C14 C13 O11 . . 106.4(10) ?
C14 C13 C17 . . 112.6(11) ?
O11 C13 C17 . . 108.0(10) ?
C14 C13 H13 . . 109.9 ?
O11 C13 H13 . . 109.9 ?
C17 C13 H13 . . 109.9 ?
C13 C14 O15 . . 111.1(11) ?
C13 C14 C15 . . 106.8(10) ?
O15 C14 C15 . . 107.3(10) ?
C13 C14 H14 . . 110.5 ?
O15 C14 H14 . . 110.5 ?
C15 C14 H14 . . 110.5 ?
O14 C15 C16 . . 110.3(11) ?
O14 C15 C14 . . 112.5(10) ?
C16 C15 C14 . . 107.6(11) ?
O14 C15 H15 . . 108.8 ?
C16 C15 H15 . . 108.8 ?
C14 C15 H15 . . 108.8 ?
O16 C16 O13 . . 110.9(12) ?
O16 C16 C15 . . 108.7(10) ?
O13 C16 C15 . . 107.7(11) ?
O16 C16 H16 . . 109.9 ?
O13 C16 H16 . . 109.9 ?
C15 C16 H16 . . 109.9 ?
O13 C17 C13 . . 110.9(10) ?
O13 C17 C18 . . 107.2(9) ?
C13 C17 C18 . . 112.5(11) ?
O13 C17 H17 . . 108.7 ?
C13 C17 H17 . . 108.7 ?
C18 C17 H17 . . 108.7 ?
O12 C18 C17 . . 108.2(10) ?
O12 C18 H18A . . 110.1 ?
C17 C18 H18A . . 110.1 ?
O12 C18 H18B . . 110.1 ?
C17 C18 H18B . . 110.1 ?
H18A C18 H18B . . 108.4 ?
O16 C19 C23 . . 108.5(11) ?
O16 C19 C20 . . 107.5(10) ?
C23 C19 C20 . . 112.0(11) ?
O16 C19 H19 . . 109.6 ?
C23 C19 H19 . . 109.6 ?
C20 C19 H19 . . 109.6 ?
O20 C20 C21 . . 115.0(12) ?
O20 C20 C19 . . 109.7(11) ?
C21 C20 C19 . . 107.7(10) ?
O20 C20 H20 . . 108.1 ?
C21 C20 H20 . . 108.1 ?
C19 C20 H20 . . 108.1 ?
O19 C21 C22 . . 110.7(11) ?
O19 C21 C20 . . 111.4(10) ?
C22 C21 C20 . . 114.3(12) ?
O19 C21 H21 . . 106.6 ?
C22 C21 H21 . . 106.6 ?
C20 C21 H21 . . 106.6 ?
O18 C22 O21 . . 108.7(10) ?
O18 C22 C21 . . 110.0(11) ?
O21 C22 C21 . . 107.4(10) ?
O18 C22 H22 . . 110.2 ?
O21 C22 H22 . . 110.2 ?
C21 C22 H22 . . 110.2 ?
O18 C23 C19 . . 111.1(11) ?
O18 C23 C24 . . 108.7(11) ?
C19 C23 C24 . . 108.3(11) ?
O18 C23 H23 . . 109.6 ?
C19 C23 H23 . . 109.6 ?
C24 C23 H23 . . 109.6 ?
O17 C24 C23 . . 103.8(12) ?
O17 C24 H24A . . 111.0 ?
C23 C24 H24A . . 111.0 ?
O17 C24 H24B . . 111.0 ?
C23 C24 H24B . . 111.0 ?
H24A C24 H24B . . 109.0 ?
O21 C25 C26 . . 110.1(9) ?
O21 C25 C29 . . 108.7(9) ?
C26 C25 C29 . . 107.2(10) ?
O21 C25 H25 . . 110.3 ?
C26 C25 H25 . . 110.3 ?
C29 C25 H25 . . 110.3 ?
O25 C26 C27 . . 112.9(9) ?
O25 C26 C25 . . 104.1(10) ?
C27 C26 C25 . . 111.6(10) ?
O25 C26 H26 . . 109.4 ?
C27 C26 H26 . . 109.4 ?
C25 C26 H26 . . 109.4 ?
O24 C27 C26 . . 112.1(10) ?
O24 C27 C28 . . 111.8(10) ?
C26 C27 C28 . . 109.3(10) ?
O24 C27 H27 . . 107.8 ?
C26 C27 H27 . . 107.8 ?
C28 C27 H27 . . 107.8 ?
O23 C28 O26 . . 111.3(9) ?
O23 C28 C27 . . 113.7(11) ?
O26 C28 C27 . . 106.4(10) ?
O23 C28 H28 . . 108.4 ?
O26 C28 H28 . . 108.4 ?
C27 C28 H28 . . 108.4 ?
C30 C29 O23 . . 105.5(10) ?
C30 C29 C25 . . 114.8(11) ?
O23 C29 C25 . . 111.2(9) ?
C30 C29 H29 . . 108.4 ?
O23 C29 H29 . . 108.4 ?
C25 C29 H29 . . 108.4 ?
C29 C30 O22 . . 111.6(10) ?
C29 C30 H30A . . 109.3 ?
O22 C30 H30A . . 109.3 ?
C29 C30 H30B . . 109.3 ?
O22 C30 H30B . . 109.3 ?
H30A C30 H30B . . 108.0 ?
O26 C31 C32 . . 107.5(10) ?
O26 C31 C35 . . 107.3(9) ?
C32 C31 C35 . . 112.0(11) ?
O26 C31 H31 . . 110.0 ?
C32 C31 H31 . . 110.0 ?
C35 C31 H31 . . 110.0 ?
O30 C32 C31 . . 109.3(10) ?
O30 C32 C33 . . 108.9(9) ?
C31 C32 C33 . . 109.1(10) ?
O30 C32 H32 . . 109.9 ?
C31 C32 H32 . . 109.9 ?
C33 C32 H32 . . 109.9 ?
O29 C33 C32 . . 111.4(10) ?
O29 C33 C34 . . 117.3(10) ?
C32 C33 C34 . . 105.1(9) ?
O29 C33 H33 . . 107.6 ?
C32 C33 H33 . . 107.6 ?
C34 C33 H33 . . 107.6 ?
O28 C34 O31 . . 113.5(10) ?
O28 C34 C33 . . 116.0(10) ?
O31 C34 C33 . . 106.3(10) ?
O28 C34 H34 . . 106.8 ?
O31 C34 H34 . . 106.8 ?
C33 C34 H34 . . 106.8 ?
O28 C35 C36 . . 108.8(10) ?
O28 C35 C31 . . 109.5(9) ?
C36 C35 C31 . . 114.6(11) ?
O28 C35 H35 . . 107.9 ?
C36 C35 H35 . . 107.9 ?
C31 C35 H35 . . 107.9 ?
O27 C36 C35 . . 109.0(9) ?
O27 C36 H36A . . 109.9 ?
C35 C36 H36A . . 109.9 ?
O27 C36 H36B . . 109.9 ?
C35 C36 H36B . . 109.9 ?
H36A C36 H36B . . 108.3 ?
O31 C37 C41 . . 105.5(10) ?
O31 C37 C38 . . 107.1(10) ?
C41 C37 C38 . . 107.7(12) ?
O31 C37 H37 . . 112.0 ?
C41 C37 H37 . . 112.0 ?
C38 C37 H37 . . 112.0 ?
O35 C38 C37 . . 106.8(10) ?
O35 C38 C39 . . 109.9(10) ?
C37 C38 C39 . . 107.5(10) ?
O35 C38 H38 . . 110.9 ?
C37 C38 H38 . . 110.9 ?
C39 C38 H38 . . 110.9 ?
C40 C39 O34 . . 113.1(12) ?
C40 C39 C38 . . 108.6(11) ?
O34 C39 C38 . . 109.8(10) ?
C40 C39 H39 . . 108.4 ?
O34 C39 H39 . . 108.4 ?
C38 C39 H39 . . 108.4 ?
O33 C40 C39 . . 115.4(12) ?
O33 C40 O1 . . 107.9(11) ?
C39 C40 O1 . . 108.4(11) ?
O33 C40 H40 . . 108.3 ?
C39 C40 H40 . . 108.3 ?
O1 C40 H40 . . 108.3 ?
C37 C41 O33 . . 106.2(11) ?
C37 C41 C42 . . 113.8(14) ?
O33 C41 C42 . . 106.0(12) ?
C37 C41 H41 . . 110.2 ?
O33 C41 H41 . . 110.2 ?
C42 C41 H41 . . 110.2 ?
O32 C42 C41 . . 110.2(15) ?
O32 C42 H42A . . 109.6 ?
C41 C42 H42A . . 109.6 ?
O32 C42 H42B . . 109.6 ?
C41 C42 H42B . . 109.6 ?
H42A C42 H42B . . 108.1 ?
O38 C43 C44 . . 108.8(10) ?
O38 C43 H43A . . 109.9 ?
C44 C43 H43A . . 109.9 ?
O38 C43 H43B . . 109.9 ?
C44 C43 H43B . . 109.9 ?
H43A C43 H43B . . 108.3 ?
O37 C44 C45 . . 114.5(11) ?
O37 C44 C43 . . 103.0(10) ?
C45 C44 C43 . . 116.4(11) ?
O37 C44 H44 . . 107.5 ?
C45 C44 H44 . . 107.5 ?
C43 C44 H44 . . 107.5 ?
O41 C45 C44 . . 112.0(10) ?
O41 C45 C46 . . 107.1(10) ?
C44 C45 C46 . . 112.6(10) ?
O41 C45 H45 . . 108.3 ?
C44 C45 H45 . . 108.3 ?
C46 C45 H45 . . 108.3 ?
O39 C46 C45 . . 111.9(11) ?
O39 C46 C47 . . 110.6(10) ?
C45 C46 C47 . . 107.3(10) ?
O39 C46 H46 . . 109.0 ?
C45 C46 H46 . . 109.0 ?
C47 C46 H46 . . 109.0 ?
O40 C47 C48 . . 114.1(11) ?
O40 C47 C46 . . 110.7(11) ?
C48 C47 C46 . . 112.6(10) ?
O40 C47 H47 . . 106.3 ?
C48 C47 H47 . . 106.3 ?
C46 C47 H47 . . 106.3 ?
O37 C48 O36 . . 110.2(10) ?
O37 C48 C47 . . 112.5(10) ?
O36 C48 C47 . . 104.4(10) ?
O37 C48 H48 . . 109.9 ?
O36 C48 H48 . . 109.9 ?
C47 C48 H48 . . 109.9 ?
O68 C49 C50 . . 113.0(10) ?
O68 C49 H49A . . 109.0 ?
C50 C49 H49A . . 109.0 ?
O68 C49 H49B . . 109.0 ?
C50 C49 H49B . . 109.0 ?
H49A C49 H49B . . 107.8 ?
O67 C50 C49 . . 108.7(10) ?
O67 C50 C51 . . 110.3(9) ?
C49 C50 C51 . . 111.9(10) ?
O67 C50 H50 . . 108.6 ?
C49 C50 H50 . . 108.6 ?
C51 C50 H50 . . 108.6 ?
O36 C51 C52 . . 107.7(10) ?
O36 C51 C50 . . 109.3(9) ?
C52 C51 C50 . . 111.3(10) ?
O36 C51 H51 . . 109.5 ?
C52 C51 H51 . . 109.5 ?
C50 C51 H51 . . 109.5 ?
O69 C52 C51 . . 114.6(12) ?
O69 C52 C53 . . 105.7(9) ?
C51 C52 C53 . . 109.1(10) ?
O69 C52 H52 . . 109.1 ?
C51 C52 H52 . . 109.1 ?
C53 C52 H52 . . 109.1 ?
O70 C53 C54 . . 111.4(11) ?
O70 C53 C52 . . 113.4(10) ?
C54 C53 C52 . . 110.1(10) ?
O70 C53 H53 . . 107.2 ?
C54 C53 H53 . . 107.2 ?
C52 C53 H53 . . 107.2 ?
O66 C54 O67 . . 110.5(9) ?
O66 C54 C53 . . 106.1(9) ?
O67 C54 C53 . . 110.2(10) ?
O66 C54 H54 . . 110.0 ?
O67 C54 H54 . . 110.0 ?
C53 C54 H54 . . 110.0 ?
O62 C57 C56 . . 107.3(16) ?
O62 C57 C56A . . 107.9(18) ?
O62 C57 C58 . . 109.7(10) ?
C56 C57 C58 . . 119.2(14) ?
C56A C57 C58 . . 104.(2) ?
O62 C57 H57 . . 106.6 ?
C56 C57 H57 . . 106.6 ?
C58 C57 H57 . . 106.6 ?
O66 C58 C59 . . 109.8(10) ?
O66 C58 C57 . . 108.8(10) ?
C59 C58 C57 . . 111.5(11) ?
O66 C58 H58 . . 108.9 ?
C59 C58 H58 . . 108.9 ?
C57 C58 H58 . . 108.9 ?
C58 C59 O64 . . 110.2(11) ?
C58 C59 C60 . . 112.9(11) ?
O64 C59 C60 . . 109.8(10) ?
C58 C59 H59 . . 107.9 ?
O64 C59 H59 . . 107.9 ?
C60 C59 H59 . . 107.9 ?
O65 C60 C61 . . 115.9(12) ?
O65 C60 C59 . . 113.2(11) ?
C61 C60 C59 . . 105.7(10) ?
O65 C60 H60 . . 107.2 ?
C61 C60 H60 . . 107.2 ?
C59 C60 H60 . . 107.2 ?
O62 C61 O61 . . 112.7(10) ?
O62 C61 C60 . . 116.1(12) ?
O61 C61 C60 . . 105.9(10) ?
O62 C61 H61 . . 107.2 ?
O61 C61 H61 . . 107.2 ?
C60 C61 H61 . . 107.2 ?
O58 C62 C63 . . 110.4(11) ?
O58 C62 H62A . . 109.6 ?
C63 C62 H62A . . 109.6 ?
O58 C62 H62B . . 109.6 ?
C63 C62 H62B . . 109.6 ?
H62A C62 H62B . . 108.1 ?
O57 C63 C64 . . 109.6(10) ?
O57 C63 C62 . . 104.3(10) ?
C64 C63 C62 . . 114.5(11) ?
O57 C63 H63 . . 109.4 ?
C64 C63 H63 . . 109.4 ?
C62 C63 H63 . . 109.4 ?
C65 C64 C63 . . 113.4(11) ?
C65 C64 O61 . . 107.5(9) ?
C63 C64 O61 . . 107.7(9) ?
C65 C64 H64 . . 109.4 ?
C63 C64 H64 . . 109.4 ?
O61 C64 H64 . . 109.4 ?
O59 C65 C64 . . 109.9(10) ?
O59 C65 C66 . . 111.9(10) ?
C64 C65 C66 . . 109.3(10) ?
O59 C65 H65 . . 108.6 ?
C64 C65 H65 . . 108.6 ?
C66 C65 H65 . . 108.6 ?
C65 C66 O60 . . 112.0(10) ?
C65 C66 C67 . . 110.9(10) ?
O60 C66 C67 . . 108.9(10) ?
C65 C66 H66 . . 108.3 ?
O60 C66 H66 . . 108.3 ?
C67 C66 H66 . . 108.3 ?
O56 C67 O57 . . 111.8(9) ?
O56 C67 C66 . . 107.4(10) ?
O57 C67 C66 . . 107.1(10) ?
O56 C67 H67 . . 110.2 ?
O57 C67 H67 . . 110.2 ?
C66 C67 H67 . . 110.2 ?
O53 C68 C69 . . 110.8(12) ?
O53 C68 H68A . . 109.5 ?
C69 C68 H68A . . 109.5 ?
O53 C68 H68B . . 109.5 ?
C69 C68 H68B . . 109.5 ?
H68A C68 H68B . . 108.1 ?
O52 C69 C68 . . 105.6(10) ?
O52 C69 C70 . . 109.3(10) ?
C68 C69 C70 . . 111.6(12) ?
O52 C69 H69 . . 110.1 ?
C68 C69 H69 . . 110.1 ?
C70 C69 H69 . . 110.1 ?
O56 C70 C71 . . 106.9(9) ?
O56 C70 C69 . . 107.1(10) ?
C71 C70 C69 . . 108.9(11) ?
O56 C70 H70 . . 111.2 ?
C71 C70 H70 . . 111.2 ?
C69 C70 H70 . . 111.2 ?
O54 C71 C72 . . 109.4(10) ?
O54 C71 C70 . . 110.4(11) ?
C72 C71 C70 . . 107.8(10) ?
O54 C71 H71 . . 109.7 ?
C72 C71 H71 . . 109.7 ?
C70 C71 H71 . . 109.7 ?
O55 C72 C71 . . 110.1(10) ?
O55 C72 C73 . . 109.9(11) ?
C71 C72 C73 . . 107.4(10) ?
O55 C72 H72 . . 109.8 ?
C71 C72 H72 . . 109.8 ?
C73 C72 H72 . . 109.8 ?
O51 C73 O52 . . 115.8(9) ?
O51 C73 C72 . . 109.1(10) ?
O52 C73 C72 . . 108.5(11) ?
O51 C73 H73 . . 107.7 ?
O52 C73 H73 . . 107.7 ?
C72 C73 H73 . . 107.7 ?
O48 C74 C75 . . 113.6(10) ?
O48 C74 H74A . . 108.8 ?
C75 C74 H74A . . 108.8 ?
O48 C74 H74B . . 108.8 ?
C75 C74 H74B . . 108.8 ?
H74A C74 H74B . . 107.7 ?
O47 C75 C76 . . 111.3(10) ?
O47 C75 C74 . . 106.1(9) ?
C76 C75 C74 . . 112.8(12) ?
O47 C75 H75 . . 108.9 ?
C76 C75 H75 . . 108.9 ?
C74 C75 H75 . . 108.9 ?
O51 C76 C75 . . 111.0(9) ?
O51 C76 C77 . . 107.5(9) ?
C75 C76 C77 . . 112.1(11) ?
O51 C76 H76 . . 108.7 ?
C75 C76 H76 . . 108.7 ?
C77 C76 H76 . . 108.7 ?
O49 C77 C76 . . 110.9(11) ?
O49 C77 C78 . . 110.2(10) ?
C76 C77 C78 . . 109.8(9) ?
O49 C77 H77 . . 108.7 ?
C76 C77 H77 . . 108.7 ?
C78 C77 H77 . . 108.7 ?
O50 C78 C79 . . 115.0(12) ?
O50 C78 C77 . . 110.7(9) ?
C79 C78 C77 . . 105.6(11) ?
O50 C78 H78 . . 108.4 ?
C79 C78 H78 . . 108.4 ?
C77 C78 H78 . . 108.4 ?
O47 C79 O46 . . 113.0(11) ?
O47 C79 C78 . . 114.8(12) ?
O46 C79 C78 . . 106.2(9) ?
O47 C79 H79 . . 107.5 ?
O46 C79 H79 . . 107.5 ?
C78 C79 H79 . . 107.5 ?
O43 C80 C81 . . 107.9(14) ?
O43 C80 H80A . . 110.1 ?
C81 C80 H80A . . 110.1 ?
O43 C80 H80B . . 110.1 ?
C81 C80 H80B . . 110.1 ?
H80A C80 H80B . . 108.4 ?
O42 C81 C82 . . 113.2(12) ?
O42 C81 C80 . . 105.3(10) ?
C82 C81 C80 . . 111.4(12) ?
O42 C81 H81 . . 109.0 ?
C82 C81 H81 . . 109.0 ?
C80 C81 H81 . . 109.0 ?
O46 C82 C81 . . 108.0(11) ?
O46 C82 C83 . . 106.5(10) ?
C81 C82 C83 . . 111.7(11) ?
O46 C82 H82 . . 110.2 ?
C81 C82 H82 . . 110.2 ?
C83 C82 H82 . . 110.2 ?
O44 C83 C82 . . 108.6(11) ?
O44 C83 C84 . . 110.9(11) ?
C82 C83 C84 . . 104.9(10) ?
O44 C83 H83 . . 110.8 ?
C82 C83 H83 . . 110.8 ?
C84 C83 H83 . . 110.8 ?
O45 C84 C83 . . 112.1(10) ?
O45 C84 C85 . . 110.9(10) ?
C83 C84 C85 . . 110.7(12) ?
O45 C84 H84 . . 107.6 ?
C83 C84 H84 . . 107.6 ?
C85 C84 H84 . . 107.6 ?
O41 C85 O42 . . 113.2(12) ?
O41 C85 C84 . . 106.9(10) ?
O42 C85 C84 . . 108.0(11) ?
O41 C85 H85 . . 109.5 ?
O42 C85 H85 . . 109.5 ?
C84 C85 H85 . . 109.5 ?
C87 C86 H86A . . 109.5 ?
C87 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C87 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C88 C87 C92 . . 120.0 ?
C88 C87 C86 . . 121.2(8) ?
C92 C87 C86 . . 118.8(8) ?
C89 C88 C87 . . 120.0 ?
C89 C88 H88 . . 120.0 ?
C87 C88 H88 . . 120.0 ?
C90 C89 C88 . . 120.0 ?
C90 C89 H89 . . 120.0 ?
C88 C89 H89 . . 120.0 ?
C89 C90 C91 . . 120.0 ?
C89 C90 H90 . . 120.0 ?
C91 C90 H90 . . 120.0 ?
C92 C91 C90 . . 120.0 ?
C92 C91 H91 . . 120.0 ?
C90 C91 H91 . . 120.0 ?
C91 C92 C87 . . 120.0 ?
C91 C92 H92 . . 120.0 ?
C87 C92 H92 . . 120.0 ?
O71 C93 N1 . . 127.(3) ?
O71 C93 H93 . . 116.7 ?
N1 C93 H93 . . 116.7 ?
N1 C94 H94A . . 109.5 ?
N1 C94 H94B . . 109.5 ?
H94A C94 H94B . . 109.5 ?
N1 C94 H94C . . 109.5 ?
H94A C94 H94C . . 109.5 ?
H94B C94 H94C . . 109.5 ?
N1 C95 H95A . . 109.5 ?
N1 C95 H95B . . 109.5 ?
H95A C95 H95B . . 109.5 ?
N1 C95 H95C . . 109.5 ?
H95A C95 H95C . . 109.5 ?
H95B C95 H95C . . 109.5 ?
C93 N1 C95 . . 149.(3) ?
C93 N1 C94 . . 119.(2) ?
C95 N1 C94 . . 92.(2) ?
O71A C93A N1A . . 126.(3) ?
O71A C93A H93A . . 117.1 ?
N1A C93A H93A . . 117.1 ?
N1A C94A H94D . . 109.5 ?
N1A C94A H94E . . 109.5 ?
H94D C94A H94E . . 109.5 ?
N1A C94A H94F . . 109.5 ?
H94D C94A H94F . . 109.5 ?
H94E C94A H94F . . 109.5 ?
N1A C95A H95D . . 109.5 ?
N1A C95A H95E . . 109.5 ?
H95D C95A H95E . . 109.5 ?
N1A C95A H95F . . 109.5 ?
H95D C95A H95F . . 109.5 ?
H95E C95A H95F . . 109.5 ?
C93A N1A C95A . . 149.(3) ?
C93A N1A C94A . . 120.(3) ?
C95A N1A C94A . . 92.(2) ?
C40 O1 C3 . . 117.9(10) ?
C1 O2 H2A . . 109.5 ?
C6 O3 C2 . . 115.3(9) ?
C5 O4 H4A . . 106.6 ?
C4 O5 H5A . . 105.9 ?
C6 O6 C7 . . 120.3(9) ?
C12 O7 H7A . . 108.9 ?
C11 O8 C10 . . 114.9(9) ?
C9 O9 H9A . . 109.5 ?
C8 O10 H10A . . 109.7 ?
C10 O11 C13 . . 115.9(10) ?
C18 O12 H12 . . 109.5 ?
C16 O13 C17 . . 115.0(9) ?
C15 O14 H14A . . 109.5 ?
C14 O15 H15A . . 110.6 ?
C16 O16 C19 . . 117.7(10) ?
C24 O17 H17A . . 109.9 ?
C23 O18 C22 . . 114.9(9) ?
C21 O19 H19A . . 109.8 ?
C20 O20 H20A . . 110.7 ?
C25 O21 C22 . . 117.4(9) ?
C30 O22 H22A . . 109.5 ?
C28 O23 C29 . . 115.2(9) ?
C27 O24 H24 . . 112.8 ?
C26 O25 H25A . . 108.4 ?
C28 O26 C31 . . 116.4(9) ?
C36 O27 H27A . . 109.5 ?
C34 O28 C35 . . 113.9(10) ?
C33 O29 H29A . . 109.5 ?
C32 O30 H30 . . 109.5 ?
C37 O31 C34 . . 119.4(10) ?
C42 O32 H32A . . 109.3 ?
C40 O33 C41 . . 112.9(10) ?
C39 O34 H34A . . 109.5 ?
C38 O35 H35A . . 106.4 ?
C51 O36 C48 . . 119.3(9) ?
C48 O37 C44 . . 115.2(10) ?
C43 O38 H38A . . 109.0 ?
C46 O39 H39A . . 110.0 ?
C47 O40 H40A . . 109.5 ?
C85 O41 C45 . . 120.1(10) ?
C85 O42 C81 . . 114.4(10) ?
C80 O43 H43 . . 109.9 ?
C83 O44 H44A . . 111.0 ?
C84 O45 H45A . . 109.2 ?
C79 O46 C82 . . 120.0(10) ?
C79 O47 C75 . . 114.8(9) ?
C74 O48 H48A . . 109.4 ?
C77 O49 H49 . . 110.4 ?
C78 O50 H50A . . 105.8 ?
C73 O51 C76 . . 118.4(9) ?
C73 O52 C69 . . 111.2(9) ?
C68 O53 H53A . . 109.5 ?
C71 O54 H54A . . 109.5 ?
C72 O55 H55 . . 109.5 ?
C67 O56 C70 . . 113.3(10) ?
C67 O57 C63 . . 113.6(9) ?
C62 O58 H58A . . 109.7 ?
C65 O59 H59A . . 109.5 ?
C66 O60 H60A . . 109.5 ?
C61 O61 C64 . . 118.7(9) ?
C61 O62 C57 . . 112.6(9) ?
O63 C56 C57 . . 117.1(19) ?
O63 C56 H56A . . 108.0 ?
C57 C56 H56A . . 108.0 ?
O63 C56 H56B . . 108.0 ?
C57 C56 H56B . . 108.0 ?
H56A C56 H56B . . 107.3 ?
C56 O63 H63A . . 112.4 ?
O63A C56A C57 . . 119.(2) ?
O63A C56A H56C . . 107.5 ?
C57 C56A H56C . . 107.5 ?
O63A C56A H56D . . 107.5 ?
C57 C56A H56D . . 107.5 ?
H56C C56A H56D . . 107.0 ?
C56A O63A H63O . . 112.6 ?
C59 O64 H64A . . 110.4 ?
C60 O65 H65A . . 109.5 ?
C54 O66 C58 . . 116.9(9) ?
C50 O67 C54 . . 115.3(9) ?
C49 O68 H68 . . 109.2 ?
C52 O69 H69A . . 109.5 ?
C53 O70 H70A . . 108.6 ?




####################################################################### 
# 
# 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_190313A
_database_code_depnum_ccdc_archive 'CCDC 1916239'
loop_
_audit_author_name
_audit_author_address
'XING pengyao'
;Shandong University
China
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H151 O85.50'
_chemical_formula_weight         2565.07

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.3056(4)
_cell_length_b                   10.1914(3)
_cell_length_c                   39.2614(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.036(2)
_cell_angle_gamma                90
_cell_volume                     6123.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62071
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             21283
_reflns_number_gt                17015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²+0.2470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6008 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21283
_refine_ls_number_parameters     1703
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.3453
_refine_ls_wR_factor_gt          0.3167
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.006

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O40 O -0.2187(3) 0.5251(6) 0.81982(13) 0.0490(13) Uani 1 1 d . . . . .
O91 O 0.7356(3) 1.0057(7) 0.68047(13) 0.0513(13) Uani 1 1 d . . . . .
O114 O 0.1478(3) 0.7778(5) 0.56818(14) 0.0445(12) Uani 1 1 d . . . . .
O128 O 0.6101(3) 0.4813(6) 0.53693(15) 0.0493(13) Uani 1 1 d . . . . .
O35 O -0.2811(3) 0.2340(6) 0.89591(14) 0.0471(12) Uani 1 1 d . . . . .
O14 O 0.3619(3) 0.2964(5) 0.93112(13) 0.0442(11) Uani 1 1 d . . . . .
O21 O 0.1821(3) 0.0296(5) 0.97894(14) 0.0459(12) Uani 1 1 d . . . . .
O120 O 0.1876(3) 0.4396(5) 0.54042(16) 0.0491(13) Uani 1 1 d . . . . .
O28 O -0.1024(4) -0.0046(6) 0.96227(15) 0.0506(13) Uani 1 1 d . . . . .
O20 O 0.3202(4) -0.0384(5) 0.96165(15) 0.0499(12) Uani 1 1 d . . . . .
O7 O 0.2934(3) 0.5532(6) 0.84610(14) 0.0467(12) Uani 1 1 d . . . . .
O121 O 0.3231(3) 0.5084(6) 0.52163(15) 0.0474(12) Uani 1 1 d . . . . .
O113 O 0.0637(4) 0.8097(7) 0.61585(14) 0.0530(13) Uani 1 1 d . . . . .
O34 O -0.2791(4) 0.0062(6) 0.89767(15) 0.0538(14) Uani 1 1 d . . . . .
O145 O 0.1426(4) 0.8044(6) 0.49572(16) 0.0573(14) Uani 1 1 d . . . . .
H145 H 0.1012 0.7732 0.4849 0.086 Uiso 1 1 calc R U . . .
O107 O 0.2269(4) 1.0390(6) 0.65172(15) 0.0536(14) Uani 1 1 d . . . . .
O52 O -0.0593(3) 0.5538(7) 0.75162(13) 0.0524(13) Uani 1 1 d . . . . .
O38 O -0.3352(4) 0.3773(6) 0.81212(14) 0.0508(13) Uani 1 1 d . . . . .
O93 O 0.8492(4) 0.8598(7) 0.68689(14) 0.0570(15) Uani 1 1 d . . . . .
O13 O 0.4472(4) 0.3115(6) 0.88210(14) 0.0525(13) Uani 1 1 d . . . . .
O98 O 0.7909(4) 0.7169(7) 0.60317(14) 0.0510(13) Uani 1 1 d . . . . .
O67 O 0.4765(4) -0.0255(7) 0.92735(18) 0.0604(15) Uani 1 1 d D . . . .
O130 O 0.7889(4) 0.4895(7) 0.60034(17) 0.0622(16) Uani 1 1 d . . . . .
O61 O -0.3675(4) 0.2492(8) 0.95694(16) 0.0596(15) Uani 1 1 d . . . . .
H61 H -0.3507 0.3096 0.9449 0.089 Uiso 1 1 calc R U . . .
O53 O 0.0398(3) 0.6347(6) 0.79227(13) 0.0493(13) Uani 1 1 d . . . . .
O90 O 0.5760(4) 1.0525(7) 0.74780(13) 0.0527(13) Uani 1 1 d . . . . .
O6 O 0.2725(4) 0.5637(8) 0.78749(14) 0.0603(16) Uani 1 1 d . . . . .
O84 O 0.4802(3) 1.1321(7) 0.70566(13) 0.0507(13) Uani 1 1 d . . . . .
O144 O 0.0331(4) 0.4521(7) 0.57471(19) 0.0646(17) Uani 1 1 d . . . . .
H144 H -0.0080 0.4782 0.5860 0.097 Uiso 1 1 calc R U . . .
O138 O 0.8731(4) 0.7389(8) 0.54189(17) 0.0661(17) Uani 1 1 d . . . . .
H138 H 0.8883 0.7785 0.5592 0.099 Uiso 1 1 calc R U . . .
O27 O -0.0040(4) -0.1793(6) 0.95578(15) 0.0526(13) Uani 1 1 d . . . . .
O44 O -0.3419(4) 0.4808(7) 0.91436(15) 0.0602(15) Uani 1 1 d . . . . .
H44 H -0.3197 0.5467 0.9228 0.090 Uiso 1 1 calc R U . . .
O127 O 0.5121(4) 0.3065(6) 0.54482(17) 0.0580(14) Uani 1 1 d . . . . .
O42 O -0.3193(4) 0.6800(6) 0.86177(17) 0.0575(14) Uani 1 1 d D . . . .
H42 H -0.2928 0.7096 0.8455 0.086 Uiso 1 1 calc DR U . . .
O100 O 0.8552(5) 0.9639(8) 0.58505(16) 0.0651(17) Uani 1 1 d . . . . .
H100 H 0.8393 0.9063 0.5717 0.098 Uiso 1 1 calc R U . . .
O149 O 0.0914(5) 1.0130(7) 0.54051(16) 0.0643(16) Uani 1 1 d . . . . .
H149 H 0.1373 1.0522 0.5374 0.097 Uiso 1 1 calc R U . . .
O155 O 0.4710(5) 0.7711(7) 0.98069(18) 0.0635(16) Uani 1 1 d G . . . .
H15A H 0.4488 0.6981 0.9746 0.095 Uiso 1 1 d G U . . .
H15B H 0.4763 0.8135 0.9622 0.095 Uiso 1 1 d G U . . .
O146 O 0.2440(5) 0.6082(8) 0.46158(17) 0.0650(17) Uani 1 1 d . . . . .
H146 H 0.2680 0.5408 0.4552 0.098 Uiso 1 1 calc R U . . .
O83 O 0.2508(4) 1.0388(8) 0.71055(15) 0.0626(17) Uani 1 1 d . . . . .
O156 O 0.0350(5) 0.2538(7) 0.52000(19) 0.0669(17) Uani 1 1 d G . . . .
H15C H 0.0762 0.1994 0.5235 0.100 Uiso 1 1 d G U . . .
H15D H 0.0316 0.2965 0.5385 0.100 Uiso 1 1 d G U . . .
O56 O -0.0364(4) 0.8832(7) 0.78698(19) 0.0643(16) Uani 1 1 d . U . . .
H56 H -0.0651 0.9211 0.8014 0.096 Uiso 1 1 calc R U . . .
O76 O 0.2855(5) 0.8241(7) 0.85151(19) 0.0699(19) Uani 1 1 d . . . . .
H76 H 0.3330 0.7931 0.8572 0.105 Uiso 1 1 calc R U . . .
O69 O 0.2575(4) 0.1358(9) 1.03862(15) 0.0650(17) Uani 1 1 d . . . . .
H69 H 0.2796 0.1967 1.0493 0.097 Uiso 1 1 calc R U . . .
O68 O 0.3553(4) 0.3359(8) 1.00277(16) 0.0635(17) Uani 1 1 d . . . . .
H68 H 0.3908 0.3086 1.0170 0.095 Uiso 1 1 calc R U . . .
O57 O -0.2043(4) 0.8060(7) 0.81031(17) 0.0620(16) Uani 1 1 d D . . . .
O105 O 0.5597(4) 1.3779(7) 0.70809(19) 0.0654(16) Uani 1 1 d . . . . .
H105 H 0.5203 1.4016 0.7205 0.098 Uiso 1 1 calc R U . . .
O46 O -0.4224(5) 0.1463(8) 0.8261(2) 0.0689(17) Uani 1 1 d . . . . .
H46 H -0.4350 0.0978 0.8419 0.103 Uiso 1 1 calc R U . . .
O106 O 0.7276(4) 1.2897(8) 0.68778(19) 0.0667(17) Uani 1 1 d . . . . .
H106 H 0.7617 1.2549 0.6747 0.100 Uiso 1 1 calc R U . . .
O150 O 0.1659(6) 1.1770(7) 0.59305(19) 0.078(2) Uani 1 1 d . . . . .
H150 H 0.2173 1.1981 0.5915 0.116 Uiso 1 1 calc R U . . .
O153 O 0.2247(5) 1.3104(8) 0.6504(2) 0.076(2) Uani 1 1 d . . . . .
H153 H 0.1724 1.3232 0.6531 0.114 Uiso 1 1 calc R U . . .
O60 O -0.2416(5) 0.1051(9) 0.99905(15) 0.0685(19) Uani 1 1 d . . . . .
H60 H -0.2055 0.1544 1.0079 0.103 Uiso 1 1 calc R U . . .
O72 O 0.4338(5) 0.5262(7) 0.95655(17) 0.0699(19) Uani 1 1 d . . . . .
H72 H 0.3824 0.5366 0.9614 0.105 Uiso 1 1 calc R U . . .
O77 O 0.1088(5) 0.8516(7) 0.82680(17) 0.0646(17) Uani 1 1 d . . . . .
H77 H 0.0914 0.8567 0.8464 0.097 Uiso 1 1 calc R U . . .
O142 O 0.6005(4) 0.4496(9) 0.46725(17) 0.0674(18) Uani 1 1 d . . . . .
H142 H 0.6134 0.5222 0.4748 0.101 Uiso 1 1 calc R U . . .
O65 O -0.0956(4) -0.0340(9) 1.03232(16) 0.0667(18) Uani 1 1 d . . . . .
H65 H -0.0958 0.0459 1.0299 0.100 Uiso 1 1 calc R U . . .
O102 O 0.8335(5) 1.1632(7) 0.6375(2) 0.0677(17) Uani 1 1 d D . . . .
O59 O -0.1709(6) -0.2325(9) 0.8997(2) 0.077(2) Uani 1 1 d D . . . .
O71 O 0.4663(5) 0.3635(9) 0.81133(17) 0.0689(18) Uani 1 1 d . . . . .
H71 H 0.4554 0.4372 0.8040 0.103 Uiso 1 1 calc R U . . .
O152 O 0.3596(5) 1.0013(9) 0.77121(16) 0.0711(19) Uani 1 1 d . . . . .
H152 H 0.3084 1.0079 0.7768 0.107 Uiso 1 1 calc R U . . .
O154 O 0.3995(5) 1.3504(8) 0.67549(19) 0.0708(19) Uani 1 1 d . . . . .
H154 H 0.3962 1.3782 0.6559 0.106 Uiso 1 1 calc R U . . .
O137 O 0.7422(5) 0.6038(10) 0.49992(17) 0.073(2) Uani 1 1 d . . . . .
H137 H 0.7003 0.6465 0.4927 0.109 Uiso 1 1 calc R U . . .
O141 O 0.4117(4) 0.4847(10) 0.45938(16) 0.073(2) Uani 1 1 d . . . . .
H141 H 0.3615 0.5105 0.4619 0.110 Uiso 1 1 calc R U . . .
O73 O 0.3708(7) 0.6905(7) 0.9024(2) 0.093(3) Uani 1 1 d . . . . .
H73 H 0.3245 0.7207 0.9091 0.139 Uiso 1 1 calc R U . . .
O157 O 0.5297(6) 0.8016(9) 0.87610(19) 0.079(2) Uani 1 1 d G . . . .
O64 O 0.0930(5) 0.0150(11) 1.04012(16) 0.076(2) Uani 1 1 d . . . . .
H64 H 0.1289 -0.0437 1.0432 0.113 Uiso 1 1 calc R U . . .
O158 O 0.5003(6) 0.9006(10) 0.8095(2) 0.085(2) Uani 1 1 d G . . . .
C117 C 0.1877(5) 0.7029(8) 0.5133(2) 0.0454(17) Uani 1 1 d . . . . .
H117 H 0.2464 0.7335 0.5196 0.054 Uiso 1 1 calc R U . . .
O96 O 0.9368(6) 0.6316(11) 0.6722(3) 0.097(3) Uani 1 1 d . . . . .
H96 H 0.9518 0.5609 0.6642 0.146 Uiso 1 1 calc R U . . .
O104 O 0.6005(8) 0.7845(10) 0.7564(3) 0.096(3) Uani 1 1 d . . . . .
H104 H 0.5562 0.8278 0.7595 0.143 Uiso 1 1 calc R U . . .
C8 C 0.3748(5) 0.3582(8) 0.8610(2) 0.0442(16) Uani 1 1 d . . . . .
H8 H 0.3201 0.3203 0.8690 0.053 Uiso 1 1 calc R U . . .
C109 C 0.1491(5) 0.9979(8) 0.6336(2) 0.0469(17) Uani 1 1 d . . . . .
H109 H 0.0983 1.0427 0.6430 0.056 Uiso 1 1 calc R U . . .
C132 C 0.6969(5) 0.4817(10) 0.5498(2) 0.0536(19) Uani 1 1 d . . . . .
H132 H 0.7274 0.4029 0.5421 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3160(6) 0.2285(8) 0.98550(19) 0.0483(17) Uani 1 1 d . . . . .
H17 H 0.2573 0.2548 0.9778 0.058 Uiso 1 1 calc R U . . .
C133 C 0.7419(5) 0.6023(10) 0.5364(2) 0.0531(19) Uani 1 1 d . . . . .
H133 H 0.7082 0.6786 0.5437 0.064 Uiso 1 1 calc R U . . .
C125 C 0.3905(5) 0.4160(8) 0.5168(2) 0.0457(17) Uani 1 1 d . . . . .
H125 H 0.3662 0.3339 0.5077 0.055 Uiso 1 1 calc R U . . .
C129 C 0.8337(5) 0.6055(9) 0.5897(2) 0.0508(19) Uani 1 1 d . . . . .
H129 H 0.8941 0.6030 0.5984 0.061 Uiso 1 1 calc R U . . .
C49 C -0.1398(5) 0.7105(9) 0.8025(2) 0.0487(17) Uani 1 1 d . . . . .
H49 H -0.1044 0.6930 0.8230 0.058 Uiso 1 1 calc R U . . .
C116 C 0.1383(5) 0.6675(7) 0.54572(18) 0.0413(15) Uani 1 1 d . . . . .
H116 H 0.0763 0.6538 0.5401 0.050 Uiso 1 1 calc R U . . .
C112 C 0.0736(5) 0.8385(8) 0.5814(2) 0.0477(17) Uani 1 1 d . . . . .
H112 H 0.0218 0.8072 0.5688 0.057 Uiso 1 1 calc R U . . .
C31 C -0.2367(5) 0.1144(10) 0.9628(2) 0.0535(19) Uani 1 1 d . . . . .
H31 H -0.2024 0.1925 0.9574 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3705(5) 0.5069(8) 0.8634(2) 0.0460(17) Uani 1 1 d . . . . .
H9 H 0.4224 0.5454 0.8530 0.055 Uiso 1 1 calc R U . . .
O148 O 0.0510(7) 0.8596(12) 0.6864(2) 0.098(3) Uani 1 1 d . . . . .
H148 H 0.0171 0.8019 0.6923 0.147 Uiso 1 1 calc R U . . .
C51 C -0.1137(5) 0.4911(9) 0.7766(2) 0.0477(17) Uani 1 1 d . . . . .
H51 H -0.0768 0.4581 0.7954 0.057 Uiso 1 1 calc R U . . .
C29 C -0.3236(6) 0.1201(9) 0.9081(2) 0.0523(18) Uani 1 1 d . . . . .
H29 H -0.3835 0.1178 0.8988 0.063 Uiso 1 1 calc R U . . .
O136 O 0.6833(9) 0.2487(11) 0.5985(3) 0.108(3) Uani 1 1 d . . . . .
H136 H 0.6812 0.2005 0.6151 0.162 Uiso 1 1 calc R U . . .
C3 C 0.1572(5) 0.7312(8) 0.8227(2) 0.0455(16) Uani 1 1 d . . . . .
H3 H 0.1464 0.6745 0.8424 0.055 Uiso 1 1 calc R U . . .
C37 C -0.2987(5) 0.2819(9) 0.83555(19) 0.0467(17) Uani 1 1 d . . . . .
H37 H -0.2348 0.2847 0.8345 0.056 Uiso 1 1 calc R U . . .
C85 C 0.6269(5) 0.9817(9) 0.72395(19) 0.0488(17) Uani 1 1 d . . . . .
H85 H 0.5889 0.9495 0.7054 0.059 Uiso 1 1 calc R U . . .
C39 C -0.3111(5) 0.5094(8) 0.8198(2) 0.0486(18) Uani 1 1 d . . . . .
H39 H -0.3374 0.5679 0.8027 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0695(6) -0.1216(9) 0.9765(2) 0.0522(18) Uani 1 1 d . . . . .
H22 H -0.1177 -0.1841 0.9791 0.063 Uiso 1 1 calc R U . . .
O75 O 0.1612(7) 0.5171(11) 0.7275(2) 0.093(3) Uani 1 1 d . . . . .
H75 H 0.1745 0.4678 0.7119 0.139 Uiso 1 1 calc R U . . .
C111 C 0.0829(5) 0.9867(8) 0.5756(2) 0.0499(18) Uani 1 1 d . . . . .
H111 H 0.0297 1.0299 0.5835 0.060 Uiso 1 1 calc R U . . .
C32 C -0.1895(5) -0.0057(9) 0.9484(2) 0.0501(18) Uani 1 1 d . . . . .
H32 H -0.2195 -0.0863 0.9551 0.060 Uiso 1 1 calc R U . . .
C88 C 0.6016(6) 1.2625(9) 0.7224(2) 0.0547(19) Uani 1 1 d . . . . .
H88 H 0.6382 1.2894 0.7419 0.066 Uiso 1 1 calc R U . . .
C122 C 0.5769(5) 0.3633(9) 0.5232(2) 0.0523(18) Uani 1 1 d . . . . .
H122 H 0.6251 0.3009 0.5208 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4398(5) 0.3460(8) 0.91683(19) 0.0432(15) Uani 1 1 d . . . . .
H12 H 0.4899 0.3098 0.9295 0.052 Uiso 1 1 calc R U . . .
C48 C -0.0819(5) 0.7695(9) 0.7758(2) 0.0507(18) Uani 1 1 d . . . . .
H48 H -0.1188 0.7938 0.7561 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1816(6) 0.5344(9) 0.7883(2) 0.0542(19) Uani 1 1 d . . . . .
H5 H 0.1710 0.4816 0.8087 0.065 Uiso 1 1 calc R U . . .
C94 C 0.8133(6) 0.7657(9) 0.6634(2) 0.0515(18) Uani 1 1 d . . . . .
H94 H 0.7494 0.7684 0.6645 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3075(5) 0.1100(10) 1.00910(19) 0.0514(19) Uani 1 1 d . . . . .
H18 H 0.3664 0.0845 1.0167 0.062 Uiso 1 1 calc R U . . .
C108 C 0.1374(5) 0.8502(9) 0.6370(2) 0.0528(19) Uani 1 1 d . . . . .
H108 H 0.1901 0.8066 0.6288 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0683(5) -0.0950(9) 0.9499(2) 0.0495(17) Uani 1 1 d . . . . .
H26 H 0.0481 -0.0133 0.9392 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1288(5) 0.6604(8) 0.79097(18) 0.0443(16) Uani 1 1 d . . . . .
H4 H 0.1403 0.7159 0.7712 0.053 Uiso 1 1 calc R U . . .
C92 C 0.8257(5) 0.9915(9) 0.6795(2) 0.0526(19) Uani 1 1 d . . . . .
H92 H 0.8525 1.0490 0.6967 0.063 Uiso 1 1 calc R U . . .
C118 C 0.1950(5) 0.5814(8) 0.49186(19) 0.0460(17) Uani 1 1 d . . . . .
H118 H 0.1359 0.5539 0.4849 0.055 Uiso 1 1 calc R U . . .
C87 C 0.6598(5) 1.1993(10) 0.6959(2) 0.0517(19) Uani 1 1 d . . . . .
H87 H 0.6248 1.1813 0.6753 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3333(5) 0.0665(7) 0.93724(18) 0.0399(15) Uani 1 1 d . . . . .
H15 H 0.2772 0.0868 0.9260 0.048 Uiso 1 1 calc R U . . .
C123 C 0.5365(5) 0.3905(10) 0.4884(2) 0.054(2) Uani 1 1 d . . . . .
H123 H 0.5194 0.3065 0.4782 0.065 Uiso 1 1 calc R U . . .
C41 C -0.3436(5) 0.5478(9) 0.8550(2) 0.0496(18) Uani 1 1 d . . . . .
H41 H -0.4075 0.5403 0.8552 0.059 Uiso 1 1 calc R U . . .
C47 C -0.0156(5) 0.6681(9) 0.76405(18) 0.0456(16) Uani 1 1 d . . . . .
H47 H 0.0196 0.7057 0.7459 0.055 Uiso 1 1 calc R U . . .
C119 C 0.2369(5) 0.4709(8) 0.5121(2) 0.0470(17) Uani 1 1 d . . . . .
H119 H 0.2400 0.3932 0.4975 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3670(5) 0.1887(7) 0.95503(18) 0.0412(15) Uani 1 1 d . . . . .
H16 H 0.4282 0.1751 0.9619 0.049 Uiso 1 1 calc R U . . .
C110 C 0.1596(6) 1.0379(9) 0.5966(2) 0.0523(18) Uani 1 1 d . . . . .
H110 H 0.2133 0.9982 0.5881 0.063 Uiso 1 1 calc R U . . .
C78 C 0.3414(5) 1.0167(9) 0.7095(2) 0.0536(19) Uani 1 1 d . . . . .
H78 H 0.3541 0.9659 0.6889 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2535(5) 0.7584(8) 0.8212(2) 0.0486(18) Uani 1 1 d . . . . .
H2 H 0.2640 0.8152 0.8016 0.058 Uiso 1 1 calc R U . . .
C79 C 0.3906(6) 1.1492(9) 0.7078(2) 0.0507(18) Uani 1 1 d . . . . .
H79 H 0.3782 1.2000 0.7283 0.061 Uiso 1 1 calc R U . . .
C23 C -0.0313(6) -0.0903(9) 1.0112(2) 0.0531(19) Uani 1 1 d . . . . .
H23 H -0.0127 -0.1732 1.0217 0.064 Uiso 1 1 calc R U . . .
C124 C 0.4544(5) 0.4752(9) 0.4916(2) 0.0475(17) Uani 1 1 d . . . . .
H124 H 0.4713 0.5632 0.4993 0.057 Uiso 1 1 calc R U . . .
C89 C 0.5360(5) 1.1643(10) 0.73429(19) 0.0489(18) Uani 1 1 d . . . . .
H89 H 0.5005 1.2049 0.7520 0.059 Uiso 1 1 calc R U . . .
C97 C 0.8406(5) 0.7972(9) 0.6270(2) 0.0497(18) Uani 1 1 d . . . . .
H97 H 0.9033 0.7808 0.6245 0.060 Uiso 1 1 calc R U . . .
C19 C 0.2680(5) -0.0043(8) 0.9895(2) 0.0478(18) Uani 1 1 d . . . . .
H19 H 0.2648 -0.0800 1.0048 0.057 Uiso 1 1 calc R U . . .
C80 C 0.3587(5) 1.2246(9) 0.6772(2) 0.0539(19) Uani 1 1 d . . . . .
H80 H 0.3723 1.1750 0.6565 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0493(5) -0.0040(9) 1.00807(19) 0.0524(19) Uani 1 1 d . . . . .
H24 H 0.0314 0.0817 0.9990 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1137(5) -0.0652(9) 0.98391(19) 0.0481(17) Uani 1 1 d . . . . .
H25 H 0.1381 -0.1459 0.9938 0.058 Uiso 1 1 calc R U . . .
C115 C 0.1750(5) 0.5461(7) 0.56418(19) 0.0418(15) Uani 1 1 d . . . . .
H115 H 0.2311 0.5683 0.5751 0.050 Uiso 1 1 calc R U . . .
C36 C -0.3271(5) 0.3151(8) 0.87213(19) 0.0454(16) Uani 1 1 d . . . . .
H36 H -0.3902 0.3011 0.8742 0.054 Uiso 1 1 calc R U . . .
C50 C -0.1806(5) 0.5835(8) 0.79039(19) 0.0442(16) Uani 1 1 d . . . . .
H50 H -0.2259 0.6011 0.7730 0.053 Uiso 1 1 calc R U . . .
C70 C 0.3922(7) 0.3105(11) 0.8254(2) 0.063(2) Uani 1 1 d . . . . .
H70A H 0.3979 0.2157 0.8258 0.075 Uiso 1 1 calc R U . . .
H70B H 0.3423 0.3319 0.8109 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3649(7) 0.5513(8) 0.9009(2) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.3094 0.5224 0.9104 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4396(6) 0.4934(8) 0.9211(2) 0.0517(19) Uani 1 1 d . . . . .
H11 H 0.4944 0.5285 0.9123 0.062 Uiso 1 1 calc R U . . .
C131 C 0.6986(5) 0.4865(10) 0.5888(2) 0.056(2) Uani 1 1 d . . . . .
H131 H 0.6710 0.5686 0.5959 0.067 Uiso 1 1 calc R U . . .
C30 C -0.3267(5) 0.1303(9) 0.9468(2) 0.0505(18) Uani 1 1 d . . . . .
H30 H -0.3628 0.0577 0.9548 0.061 Uiso 1 1 calc R U . . .
O63 O 0.0843(7) -0.1948(14) 0.8948(2) 0.099(3) Uani 1 1 d . . . . .
H63 H 0.0366 -0.1579 0.8941 0.149 Uiso 1 1 calc R U . . .
C99 C 0.8193(5) 0.9397(9) 0.6176(2) 0.0510(18) Uani 1 1 d . . . . .
H99 H 0.7557 0.9513 0.6163 0.061 Uiso 1 1 calc R U . . .
C101 C 0.8581(5) 1.0321(11) 0.6443(2) 0.057(2) Uani 1 1 d . . . . .
H101 H 0.9219 1.0253 0.6441 0.068 Uiso 1 1 calc R U . . .
C126 C 0.4395(5) 0.3903(9) 0.5508(2) 0.0540(19) Uani 1 1 d . . . . .
C33 C -0.1885(5) 0.0045(9) 0.9098(2) 0.0508(18) Uani 1 1 d . . . . .
H33 H -0.1614 0.0883 0.9037 0.061 Uiso 1 1 calc R U . . .
C82 C 0.2148(6) 1.1098(10) 0.6825(2) 0.058(2) Uani 1 1 d . . . . .
H82 H 0.1521 1.1232 0.6860 0.070 Uiso 1 1 calc R U . . .
C134 C 0.8339(5) 0.6175(10) 0.5510(2) 0.057(2) Uani 1 1 d . . . . .
H134 H 0.8699 0.5463 0.5420 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3039(5) 0.6321(9) 0.8166(2) 0.0496(18) Uani 1 1 d . . . . .
H1 H 0.3660 0.6524 0.8139 0.060 Uiso 1 1 calc R U . . .
C147 C 0.1209(7) 0.8050(13) 0.6725(3) 0.074(3) Uani 1 1 d . . . . .
H14A H 0.1133 0.7104 0.6723 0.088 Uiso 1 1 calc R U . . .
H14B H 0.1718 0.8246 0.6866 0.088 Uiso 1 1 calc R U . . .
C86 C 0.6987(5) 1.0713(9) 0.70908(19) 0.0500(18) Uani 1 1 d . . . . .
C81 C 0.2597(6) 1.2434(10) 0.6789(2) 0.061(2) Uani 1 1 d . . . . .
H81 H 0.2474 1.2953 0.6992 0.073 Uiso 1 1 calc R U . . .
C43 C -0.3042(5) 0.4562(8) 0.88188(19) 0.0464(16) Uani 1 1 d . . . . .
H43 H -0.2406 0.4674 0.8833 0.056 Uiso 1 1 calc R U . . .
C66 C 0.3942(5) 0.0099(8) 0.9112(2) 0.0472(17) Uani 1 1 d . . . . .
H66A H 0.3678 -0.0672 0.9008 0.057 Uiso 1 1 calc R U . . .
H66B H 0.4041 0.0739 0.8934 0.057 Uiso 1 1 calc R U . . .
C45 C -0.3299(5) 0.1523(9) 0.8232(2) 0.0515(18) Uani 1 1 d . . . . .
H45A H -0.3139 0.1403 0.7996 0.062 Uiso 1 1 calc R U . . .
H45B H -0.3029 0.0829 0.8366 0.062 Uiso 1 1 calc R U . . .
C58 C -0.1418(7) -0.1044(11) 0.8910(2) 0.063(2) Uani 1 1 d . . . . .
H58A H -0.1503 -0.0915 0.8667 0.076 Uiso 1 1 calc R U . . .
H58B H -0.0796 -0.0981 0.8960 0.076 Uiso 1 1 calc R U . . .
C143 C 0.1139(5) 0.4941(9) 0.5905(2) 0.0518(18) Uani 1 1 d . . . . .
H14C H 0.1411 0.4207 0.6023 0.062 Uiso 1 1 calc R U . . .
H14D H 0.1023 0.5620 0.6071 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1261(6) -0.1687(12) 0.9259(3) 0.067(2) Uani 1 1 d . . . . .
H62A H 0.1784 -0.1176 0.9219 0.081 Uiso 1 1 calc R U . . .
H62B H 0.1438 -0.2509 0.9364 0.081 Uiso 1 1 calc R U . . .
O55 O -0.0883(10) 0.2861(14) 0.7476(4) 0.128(4) Uani 1 1 d . . . . .
H55 H -0.0470 0.2898 0.7612 0.192 Uiso 1 1 calc R U . . .
C74 C 0.1609(7) 0.4496(13) 0.7570(3) 0.076(3) Uani 1 1 d . . . . .
H74A H 0.2036 0.3794 0.7559 0.092 Uiso 1 1 calc R U . . .
H74B H 0.1039 0.4097 0.7597 0.092 Uiso 1 1 calc R U . . .
C151 C 0.3638(7) 0.9348(12) 0.7401(2) 0.067(2) Uani 1 1 d . . . . .
H15I H 0.3242 0.8605 0.7407 0.081 Uiso 1 1 calc R U . . .
H15J H 0.4224 0.9005 0.7377 0.081 Uiso 1 1 calc R U . . .
C54 C -0.1560(8) 0.3760(12) 0.7581(3) 0.071(3) Uani 1 1 d . . . . .
H54A H -0.1963 0.3316 0.7730 0.085 Uiso 1 1 calc R U . . .
H54B H -0.1886 0.4072 0.7382 0.085 Uiso 1 1 calc R U . . .
C135 C 0.6527(9) 0.3728(13) 0.6070(3) 0.082(3) Uani 1 1 d . . . . .
H13H H 0.6599 0.3847 0.6314 0.098 Uiso 1 1 calc R U . . .
H13I H 0.5907 0.3769 0.6017 0.098 Uiso 1 1 calc R U . . .
C95 C 0.8449(7) 0.6330(11) 0.6757(3) 0.067(2) Uani 1 1 d . . . . .
H95A H 0.8297 0.6201 0.6994 0.081 Uiso 1 1 calc R U . . .
H95B H 0.8182 0.5635 0.6622 0.081 Uiso 1 1 calc R U . . .
C103 C 0.6657(8) 0.8656(12) 0.7433(3) 0.070(3) Uani 1 1 d . . . . .
H10A H 0.7021 0.8149 0.7282 0.084 Uiso 1 1 calc R U . . .
H10B H 0.7025 0.8976 0.7619 0.084 Uiso 1 1 calc R U . . .
O159 O 0.9668(8) 0.6063(10) 0.8977(2) 0.094(3) Uani 1 1 d G . . . .
H16K H 0.9772 0.6635 0.9130 0.141 Uiso 1 1 d G U . . .
H15K H 0.9600 0.6504 0.8795 0.141 Uiso 1 1 d G U . . .
O160 O 0.9842(9) 0.2846(13) 0.6261(2) 0.140(5) Uani 1 1 d G . . . .
H16A H 0.9676 0.3584 0.6338 0.210 Uiso 1 1 d G U . . .
H16B H 0.9576 0.2770 0.6070 0.210 Uiso 1 1 d G U . . .
O2A O 0.0415(9) 0.3928(13) 0.8607(4) 0.070(3) Uani 0.5 1 d D U P . .
O1A O 0.0933(12) 0.1509(15) 0.8860(4) 0.088(5) Uani 0.5 1 d D U P . .
C5A C 0.0332(15) 0.2803(19) 0.8406(5) 0.079(6) Uani 0.5 1 d D U P . .
H5A1 H 0.0855 0.2688 0.8273 0.094 Uiso 0.5 1 calc R U P . .
H5A2 H -0.0160 0.2903 0.8249 0.094 Uiso 0.5 1 calc R U P . .
C2A C 0.1161(12) 0.385(2) 0.8829(6) 0.079(6) Uani 0.5 1 d D U P . .
H2A1 H 0.1205 0.4631 0.8968 0.094 Uiso 0.5 1 calc R U P . .
H2A2 H 0.1689 0.3773 0.8697 0.094 Uiso 0.5 1 calc R U P . .
C1A C 0.1054(18) 0.2660(19) 0.9049(5) 0.082(6) Uani 0.5 1 d D U P . .
H1A1 H 0.1568 0.2563 0.9195 0.099 Uiso 0.5 1 calc R U P . .
H1A2 H 0.0555 0.2787 0.9194 0.099 Uiso 0.5 1 calc R U P . .
C4A C 0.0193(15) 0.159(2) 0.8629(7) 0.093(7) Uani 0.5 1 d D U P . .
H4A1 H -0.0343 0.1680 0.8755 0.112 Uiso 0.5 1 calc R U P . .
H4A2 H 0.0154 0.0811 0.8489 0.112 Uiso 0.5 1 calc R U P . .
O3A O 0.4777(14) 0.8692(18) 0.6387(5) 0.048(5) Uani 0.25 1 d D U P . .
C7A C 0.376(3) 0.726(4) 0.6094(14) 0.108(8) Uani 0.25 1 d D U P . .
H7A1 H 0.3287 0.7136 0.6252 0.130 Uiso 0.25 1 calc R U P . .
H7A2 H 0.3505 0.7217 0.5867 0.130 Uiso 0.25 1 calc R U P . .
C9A C 0.5398(18) 0.767(3) 0.6341(10) 0.076(8) Uani 0.25 1 d D U P . .
H9A1 H 0.5868 0.7761 0.6508 0.091 Uiso 0.25 1 calc R U P . .
H9A2 H 0.5647 0.7746 0.6116 0.091 Uiso 0.25 1 calc R U P . .
O4A O 0.431(2) 0.620(3) 0.6130(10) 0.109(8) Uani 0.25 1 d D U P . .
C10A C 0.497(3) 0.634(3) 0.6379(12) 0.094(10) Uani 0.25 1 d D U P . .
H10C H 0.5401 0.5657 0.6352 0.112 Uiso 0.25 1 calc R U P . .
H10D H 0.4724 0.6265 0.6604 0.112 Uiso 0.25 1 calc R U P . .
C11A C 0.409(3) 0.857(3) 0.6143(13) 0.103(9) Uani 0.25 1 d D U P . .
H11A H 0.4288 0.8898 0.5926 0.124 Uiso 0.25 1 calc R U P . .
H11B H 0.3606 0.9126 0.6213 0.124 Uiso 0.25 1 calc R U P . .
O170 O 0.4868(8) 0.5422(12) 0.7584(3) 0.111(3) Uani 1 1 d . . . . .
O171 O 0.3317(10) 0.5728(18) 0.7128(3) 0.135(5) Uani 1 1 d . . . . .
O172 O 0.0230(11) 0.3926(17) 0.6902(4) 0.154(6) Uani 1 1 d . . . . .
O173 O 0.1933(10) 0.097(2) 0.7840(3) 0.155(7) Uani 1 1 d . . . . .
O174 O 0.2439(12) 0.0862(18) 0.8521(4) 0.185(7) Uani 1 1 d . . . . .
O175 O 0.0390(11) 0.0420(15) 0.7395(4) 0.147(5) Uani 1 1 d . . . . .
O176 O 0.5300(14) 0.0964(16) 0.6031(4) 0.160(6) Uani 1 1 d . . . . .
O178 O 0.8626(17) 0.100(3) 0.8012(9) 0.135(10) Uani 0.5 1 d . . P . .
O177 O 0.635(4) 0.612(4) 0.7008(12) 0.25(3) Uani 0.5 1 d . . P . .
C139 C 0.3836(6) 0.3224(13) 0.5765(3) 0.075(3) Uani 0.66(2) 1 d . . P A 21
H13C H 0.3338 0.3771 0.5817 0.090 Uiso 0.66(2) 1 calc R U P A 21
H13D H 0.3620 0.2404 0.5671 0.090 Uiso 0.66(2) 1 calc R U P A 21
O140 O 0.4312(12) 0.298(2) 0.6057(4) 0.122(8) Uani 0.66(2) 1 d . . P A 21
C13A C 0.3836(6) 0.3224(13) 0.5765(3) 0.075(3) Uani 0.34(2) 1 d . . P A -21
H13E H 0.4192 0.3076 0.5968 0.090 Uiso 0.34(2) 1 calc R U P A -21
H13F H 0.3371 0.3819 0.5826 0.090 Uiso 0.34(2) 1 calc R U P A -21
O14A O 0.3462(11) 0.2043(16) 0.5671(5) 0.066(7) Uani 0.34(2) 1 d . U P A -21
H57 H -0.2523(19) 0.788(6) 0.8174(13) 0.007(12) Uiso 1 1 d D . . . .
H67 H 0.494(9) -0.080(11) 0.914(3) 0.10(5) Uiso 1 1 d D . . . .
H59 H -0.216(4) -0.271(9) 0.894(2) 0.05(3) Uiso 1 1 d D . . . .
H102 H 0.786(2) 1.177(7) 0.6458(16) 0.026(17) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O40 C39 1.424(9) . ?
O40 C50 1.433(9) . ?
O91 C92 1.388(10) . ?
O91 C86 1.432(9) . ?
O114 C112 1.401(9) . ?
O114 C116 1.435(9) . ?
O128 C122 1.409(11) . ?
O128 C132 1.413(9) . ?
O35 C29 1.419(11) . ?
O35 C36 1.424(9) . ?
O14 C12 1.419(9) . ?
O14 C16 1.446(9) . ?
O21 C19 1.414(9) . ?
O21 C25 1.440(11) . ?
O120 C119 1.391(10) . ?
O120 C115 1.446(9) . ?
O28 C22 1.407(10) . ?
O28 C32 1.432(9) . ?
O20 C19 1.409(10) . ?
O20 C15 1.452(9) . ?
O7 C1 1.421(10) . ?
O7 C9 1.430(9) . ?
O121 C125 1.412(9) . ?
O121 C119 1.417(9) . ?
O113 C112 1.394(11) . ?
O113 C108 1.449(10) . ?
O34 C29 1.410(12) . ?
O34 C33 1.459(9) . ?
O145 C117 1.416(10) . ?
O107 C82 1.423(10) . ?
O107 C109 1.438(9) . ?
O52 C47 1.424(10) . ?
O52 C51 1.448(9) . ?
O38 C39 1.427(11) . ?
O38 C37 1.445(10) . ?
O93 C92 1.418(12) . ?
O93 C94 1.434(11) . ?
O13 C12 1.415(10) . ?
O13 C8 1.451(9) . ?
O98 C129 1.417(10) . ?
O98 C97 1.449(10) . ?
O67 C66 1.446(10) . ?
O130 C129 1.432(12) . ?
O130 C131 1.446(10) . ?
O61 C30 1.424(12) . ?
O53 C4 1.389(9) . ?
O53 C47 1.425(9) . ?
O90 C89 1.394(11) . ?
O90 C85 1.426(10) . ?
O6 C1 1.416(11) . ?
O6 C5 1.423(11) . ?
O84 C79 1.386(10) . ?
O84 C89 1.437(9) . ?
O144 C143 1.438(11) . ?
O138 C134 1.424(13) . ?
O27 C26 1.424(10) . ?
O27 C22 1.431(11) . ?
O44 C43 1.432(10) . ?
O127 C126 1.424(11) . ?
O127 C122 1.438(11) . ?
O42 C41 1.423(11) . ?
O100 C99 1.422(10) . ?
O149 C111 1.413(11) . ?
O146 C118 1.444(10) . ?
O83 C78 1.406(11) . ?
O83 C82 1.420(12) . ?
O56 C48 1.418(11) . ?
O76 C2 1.442(10) . ?
O69 C18 1.425(10) . ?
O68 C17 1.417(10) . ?
O57 C49 1.424(11) . ?
O105 C88 1.447(12) . ?
O46 C45 1.423(11) . ?
O106 C87 1.428(11) . ?
O150 C110 1.428(11) . ?
O153 C81 1.406(11) . ?
O60 C31 1.428(10) . ?
O72 C11 1.438(11) . ?
O77 C3 1.444(10) . ?
O142 C123 1.429(11) . ?
O65 C23 1.419(11) . ?
O102 C101 1.412(13) . ?
O59 C58 1.423(15) . ?
O71 C70 1.380(13) . ?
O152 C151 1.399(13) . ?
O154 C80 1.428(12) . ?
O137 C133 1.431(11) . ?
O141 C124 1.415(10) . ?
O73 C10 1.423(11) . ?
O64 C24 1.427(10) . ?
C117 C118 1.503(11) . ?
C117 C116 1.535(10) . ?
O96 C95 1.416(14) . ?
O104 C103 1.401(16) . ?
C8 C70 1.511(12) . ?
C8 C9 1.520(11) . ?
C109 C110 1.521(12) . ?
C109 C108 1.522(13) . ?
C132 C133 1.509(14) . ?
C132 C131 1.534(13) . ?
C17 C16 1.496(11) . ?
C17 C18 1.528(12) . ?
C133 C134 1.520(11) . ?
C125 C124 1.528(11) . ?
C125 C126 1.541(12) . ?
C129 C134 1.525(12) . ?
C49 C50 1.510(12) . ?
C49 C48 1.509(11) . ?
C116 C115 1.535(10) . ?
C112 C111 1.535(12) . ?
C31 C30 1.514(11) . ?
C31 C32 1.536(13) . ?
C9 C10 1.546(12) . ?
O148 C147 1.331(16) . ?
C51 C50 1.499(11) . ?
C51 C54 1.520(13) . ?
C29 C30 1.524(12) . ?
O136 C135 1.391(18) . ?
C3 C4 1.499(11) . ?
C3 C2 1.501(11) . ?
C37 C45 1.483(13) . ?
C37 C36 1.546(10) . ?
C85 C103 1.522(13) . ?
C85 C86 1.550(12) . ?
C39 C41 1.527(12) . ?
C22 C23 1.507(12) . ?
O75 C74 1.348(16) . ?
C111 C110 1.513(11) . ?
C32 C33 1.518(11) . ?
C88 C89 1.499(13) . ?
C88 C87 1.525(12) . ?
C122 C123 1.516(13) . ?
C12 C11 1.511(11) . ?
C48 C47 1.525(13) . ?
C5 C4 1.523(12) . ?
C5 C74 1.530(13) . ?
C94 C95 1.513(14) . ?
C94 C97 1.529(11) . ?
C18 C19 1.517(13) . ?
C108 C147 1.494(14) . ?
C26 C62 1.504(13) . ?
C26 C25 1.526(11) . ?
C92 C101 1.533(12) . ?
C118 C119 1.514(12) . ?
C87 C86 1.520(13) . ?
C15 C66 1.510(11) . ?
C15 C16 1.515(10) . ?
C123 C124 1.531(11) . ?
C41 C43 1.526(11) . ?
C78 C151 1.499(13) . ?
C78 C79 1.549(12) . ?
C2 C1 1.514(12) . ?
C79 C80 1.501(12) . ?
C23 C24 1.522(13) . ?
C97 C99 1.532(13) . ?
C80 C81 1.530(13) . ?
C24 C25 1.514(11) . ?
C115 C143 1.502(11) . ?
C36 C43 1.528(12) . ?
C10 C11 1.499(12) . ?
C131 C135 1.538(16) . ?
O63 C62 1.396(14) . ?
C99 C101 1.522(13) . ?
C126 C13A 1.504(14) . ?
C126 C139 1.504(14) . ?
C33 C58 1.518(14) . ?
C82 C81 1.534(15) . ?
O55 C54 1.449(18) . ?
O2A C5A 1.398(19) . ?
O2A C2A 1.425(19) . ?
O1A C1A 1.40(2) . ?
O1A C4A 1.44(2) . ?
C5A C4A 1.53(2) . ?
C2A C1A 1.50(2) . ?
O3A C11A 1.42(2) . ?
O3A C9A 1.42(2) . ?
C7A O4A 1.37(2) . ?
C7A C11A 1.44(3) . ?
C9A C10A 1.51(3) . ?
O4A C10A 1.40(2) . ?
C139 O140 1.37(2) . ?
C139 O14A 1.38(2) . ?
O140 C13A 1.368(19) . ?
C13A O14A 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 O40 C50 117.7(5) . . ?
C92 O91 C86 118.4(6) . . ?
C112 O114 C116 120.0(5) . . ?
C122 O128 C132 118.0(6) . . ?
C29 O35 C36 118.1(6) . . ?
C12 O14 C16 119.5(5) . . ?
C19 O21 C25 118.0(6) . . ?
C119 O120 C115 115.1(6) . . ?
C22 O28 C32 118.0(7) . . ?
C19 O20 C15 114.7(6) . . ?
C1 O7 C9 117.9(6) . . ?
C125 O121 C119 117.6(6) . . ?
C112 O113 C108 113.5(6) . . ?
C29 O34 C33 112.1(6) . . ?
C82 O107 C109 116.7(6) . . ?
C47 O52 C51 113.6(6) . . ?
C39 O38 C37 113.9(6) . . ?
C92 O93 C94 114.1(6) . . ?
C12 O13 C8 113.1(6) . . ?
C129 O98 C97 116.9(6) . . ?
C129 O130 C131 112.7(6) . . ?
C4 O53 C47 119.8(6) . . ?
C89 O90 C85 113.9(6) . . ?
C1 O6 C5 113.7(6) . . ?
C79 O84 C89 119.9(6) . . ?
C26 O27 C22 113.6(7) . . ?
C126 O127 C122 113.8(7) . . ?
C78 O83 C82 115.3(6) . . ?
O145 C117 C118 111.7(7) . . ?
O145 C117 C116 109.5(6) . . ?
C118 C117 C116 108.3(6) . . ?
O13 C8 C70 106.0(6) . . ?
O13 C8 C9 109.1(6) . . ?
C70 C8 C9 112.6(7) . . ?
O107 C109 C110 107.1(7) . . ?
O107 C109 C108 110.0(6) . . ?
C110 C109 C108 111.4(7) . . ?
O128 C132 C133 108.0(7) . . ?
O128 C132 C131 110.9(7) . . ?
C133 C132 C131 108.9(8) . . ?
O68 C17 C16 111.6(7) . . ?
O68 C17 C18 111.1(6) . . ?
C16 C17 C18 108.8(7) . . ?
O137 C133 C132 111.6(8) . . ?
O137 C133 C134 111.0(7) . . ?
C132 C133 C134 112.1(8) . . ?
O121 C125 C124 107.6(6) . . ?
O121 C125 C126 110.0(7) . . ?
C124 C125 C126 108.7(6) . . ?
O98 C129 O130 109.1(6) . . ?
O98 C129 C134 108.4(7) . . ?
O130 C129 C134 111.5(7) . . ?
O57 C49 C50 111.7(6) . . ?
O57 C49 C48 107.2(7) . . ?
C50 C49 C48 111.6(7) . . ?
O114 C116 C117 106.2(6) . . ?
O114 C116 C115 108.0(6) . . ?
C117 C116 C115 113.6(6) . . ?
O113 C112 O114 111.7(6) . . ?
O113 C112 C111 111.3(7) . . ?
O114 C112 C111 107.5(7) . . ?
O60 C31 C30 111.0(7) . . ?
O60 C31 C32 110.4(7) . . ?
C30 C31 C32 111.2(7) . . ?
O7 C9 C8 109.7(6) . . ?
O7 C9 C10 107.2(7) . . ?
C8 C9 C10 110.6(6) . . ?
O52 C51 C50 111.8(7) . . ?
O52 C51 C54 105.1(7) . . ?
C50 C51 C54 111.7(8) . . ?
O34 C29 O35 110.4(7) . . ?
O34 C29 C30 111.7(7) . . ?
O35 C29 C30 107.6(7) . . ?
O77 C3 C4 111.0(6) . . ?
O77 C3 C2 110.7(7) . . ?
C4 C3 C2 109.1(7) . . ?
O38 C37 C45 105.8(6) . . ?
O38 C37 C36 109.4(6) . . ?
C45 C37 C36 113.9(7) . . ?
O90 C85 C103 106.1(7) . . ?
O90 C85 C86 110.4(7) . . ?
C103 C85 C86 112.0(8) . . ?
O40 C39 O38 111.0(7) . . ?
O40 C39 C41 108.1(6) . . ?
O38 C39 C41 110.2(7) . . ?
O28 C22 O27 111.8(7) . . ?
O28 C22 C23 108.1(7) . . ?
O27 C22 C23 109.7(7) . . ?
O149 C111 C110 112.4(8) . . ?
O149 C111 C112 110.0(7) . . ?
C110 C111 C112 109.4(6) . . ?
O28 C32 C33 110.7(7) . . ?
O28 C32 C31 107.1(7) . . ?
C33 C32 C31 109.2(7) . . ?
O105 C88 C89 111.7(7) . . ?
O105 C88 C87 109.8(7) . . ?
C89 C88 C87 109.5(7) . . ?
O128 C122 O127 111.5(7) . . ?
O128 C122 C123 109.0(7) . . ?
O127 C122 C123 109.3(7) . . ?
O13 C12 O14 112.1(6) . . ?
O13 C12 C11 110.7(6) . . ?
O14 C12 C11 107.9(7) . . ?
O56 C48 C49 113.7(7) . . ?
O56 C48 C47 108.8(6) . . ?
C49 C48 C47 110.0(7) . . ?
O6 C5 C4 110.1(7) . . ?
O6 C5 C74 106.8(8) . . ?
C4 C5 C74 115.4(7) . . ?
O93 C94 C95 106.0(7) . . ?
O93 C94 C97 110.6(7) . . ?
C95 C94 C97 113.3(8) . . ?
O69 C18 C19 109.8(7) . . ?
O69 C18 C17 113.6(8) . . ?
C19 C18 C17 109.7(6) . . ?
O113 C108 C147 107.7(7) . . ?
O113 C108 C109 108.8(7) . . ?
C147 C108 C109 114.2(9) . . ?
O27 C26 C62 105.5(7) . . ?
O27 C26 C25 108.6(7) . . ?
C62 C26 C25 112.6(7) . . ?
O53 C4 C3 109.3(6) . . ?
O53 C4 C5 111.4(7) . . ?
C3 C4 C5 108.4(6) . . ?
O91 C92 O93 109.9(7) . . ?
O91 C92 C101 109.6(6) . . ?
O93 C92 C101 110.8(7) . . ?
O146 C118 C117 110.5(7) . . ?
O146 C118 C119 110.6(7) . . ?
C117 C118 C119 110.7(6) . . ?
O106 C87 C86 110.4(7) . . ?
O106 C87 C88 108.4(8) . . ?
C86 C87 C88 111.1(7) . . ?
O20 C15 C66 105.1(6) . . ?
O20 C15 C16 110.5(6) . . ?
C66 C15 C16 114.6(6) . . ?
O142 C123 C122 109.2(7) . . ?
O142 C123 C124 112.4(8) . . ?
C122 C123 C124 110.6(7) . . ?
O42 C41 C39 108.9(7) . . ?
O42 C41 C43 110.5(6) . . ?
C39 C41 C43 109.8(7) . . ?
O52 C47 O53 109.9(7) . . ?
O52 C47 C48 110.3(6) . . ?
O53 C47 C48 108.5(6) . . ?
O120 C119 O121 111.5(6) . . ?
O120 C119 C118 111.1(6) . . ?
O121 C119 C118 108.7(6) . . ?
O14 C16 C17 106.9(6) . . ?
O14 C16 C15 108.1(5) . . ?
C17 C16 C15 114.4(7) . . ?
O150 C110 C111 110.0(7) . . ?
O150 C110 C109 111.6(7) . . ?
C111 C110 C109 109.4(7) . . ?
O83 C78 C151 106.0(7) . . ?
O83 C78 C79 110.0(8) . . ?
C151 C78 C79 114.5(7) . . ?
O76 C2 C3 111.9(7) . . ?
O76 C2 C1 109.1(6) . . ?
C3 C2 C1 110.5(7) . . ?
O84 C79 C80 108.9(7) . . ?
O84 C79 C78 112.0(7) . . ?
C80 C79 C78 109.2(7) . . ?
O65 C23 C22 110.5(7) . . ?
O65 C23 C24 112.8(8) . . ?
C22 C23 C24 110.6(7) . . ?
O141 C124 C125 108.4(6) . . ?
O141 C124 C123 109.4(7) . . ?
C125 C124 C123 111.5(7) . . ?
O90 C89 O84 111.2(7) . . ?
O90 C89 C88 111.8(6) . . ?
O84 C89 C88 107.5(7) . . ?
O98 C97 C94 109.6(7) . . ?
O98 C97 C99 105.8(6) . . ?
C94 C97 C99 111.3(7) . . ?
O20 C19 O21 111.7(6) . . ?
O20 C19 C18 110.9(7) . . ?
O21 C19 C18 108.7(6) . . ?
O154 C80 C79 111.1(7) . . ?
O154 C80 C81 108.9(8) . . ?
C79 C80 C81 109.7(8) . . ?
O64 C24 C25 108.0(7) . . ?
O64 C24 C23 112.0(7) . . ?
C25 C24 C23 110.5(7) . . ?
O21 C25 C24 106.9(7) . . ?
O21 C25 C26 109.6(6) . . ?
C24 C25 C26 109.9(6) . . ?
O120 C115 C143 105.7(6) . . ?
O120 C115 C116 110.6(6) . . ?
C143 C115 C116 112.5(6) . . ?
O35 C36 C43 105.9(6) . . ?
O35 C36 C37 109.7(6) . . ?
C43 C36 C37 111.8(7) . . ?
O40 C50 C51 108.7(6) . . ?
O40 C50 C49 106.0(6) . . ?
C51 C50 C49 111.7(6) . . ?
O71 C70 C8 113.9(8) . . ?
O73 C10 C11 108.9(8) . . ?
O73 C10 C9 109.0(8) . . ?
C11 C10 C9 109.4(8) . . ?
O72 C11 C10 111.1(8) . . ?
O72 C11 C12 109.7(6) . . ?
C10 C11 C12 109.7(6) . . ?
O130 C131 C135 108.2(8) . . ?
O130 C131 C132 108.2(7) . . ?
C135 C131 C132 116.1(9) . . ?
O61 C30 C31 112.0(7) . . ?
O61 C30 C29 111.1(7) . . ?
C31 C30 C29 111.3(7) . . ?
O100 C99 C101 111.0(7) . . ?
O100 C99 C97 107.3(7) . . ?
C101 C99 C97 109.9(7) . . ?
O102 C101 C99 110.9(7) . . ?
O102 C101 C92 109.6(8) . . ?
C99 C101 C92 109.0(7) . . ?
O127 C126 C13A 106.7(8) . . ?
O127 C126 C139 106.7(8) . . ?
C13A C126 C139 0.0 . . ?
O127 C126 C125 109.2(7) . . ?
C13A C126 C125 112.7(7) . . ?
C139 C126 C125 112.7(7) . . ?
O34 C33 C58 107.7(7) . . ?
O34 C33 C32 107.4(7) . . ?
C58 C33 C32 116.6(8) . . ?
O83 C82 O107 110.2(8) . . ?
O83 C82 C81 110.9(7) . . ?
O107 C82 C81 107.7(8) . . ?
O138 C134 C133 112.6(8) . . ?
O138 C134 C129 109.2(7) . . ?
C133 C134 C129 110.5(7) . . ?
O6 C1 O7 109.8(7) . . ?
O6 C1 C2 110.4(6) . . ?
O7 C1 C2 108.6(7) . . ?
O148 C147 C108 113.9(10) . . ?
O91 C86 C87 106.9(6) . . ?
O91 C86 C85 108.2(7) . . ?
C87 C86 C85 111.0(7) . . ?
O153 C81 C80 112.9(9) . . ?
O153 C81 C82 109.9(8) . . ?
C80 C81 C82 109.8(8) . . ?
O44 C43 C41 110.4(7) . . ?
O44 C43 C36 107.0(7) . . ?
C41 C43 C36 108.4(6) . . ?
O67 C66 C15 110.1(6) . . ?
O46 C45 C37 109.1(7) . . ?
O59 C58 C33 113.7(9) . . ?
O144 C143 C115 110.5(7) . . ?
O63 C62 C26 112.2(9) . . ?
O75 C74 C5 113.5(11) . . ?
O152 C151 C78 114.7(9) . . ?
O55 C54 C51 108.8(10) . . ?
O136 C135 C131 114.4(11) . . ?
O96 C95 C94 106.8(9) . . ?
O104 C103 C85 111.5(9) . . ?
C5A O2A C2A 111.2(15) . . ?
C1A O1A C4A 112.3(18) . . ?
O2A C5A C4A 110.4(18) . . ?
O2A C2A C1A 107.7(18) . . ?
O1A C1A C2A 112.6(17) . . ?
O1A C4A C5A 107.1(17) . . ?
C11A O3A C9A 110(2) . . ?
O4A C7A C11A 121(2) . . ?
O3A C9A C10A 110(2) . . ?
C7A O4A C10A 115(2) . . ?
O4A C10A C9A 109(2) . . ?
O3A C11A C7A 115(2) . . ?
O140 C139 O14A 106.1(16) . . ?
O140 C139 C126 110.2(11) . . ?
O14A C139 C126 117.5(13) . . ?
C13A O140 C139 0.0 . . ?
O140 C13A O14A 106.1(16) . . ?
O140 C13A C126 110.2(11) . . ?
O14A C13A C126 117.5(13) . . ?
C13A O14A C139 0.0 . . ?

_refine_diff_density_max         1.314
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.122



