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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2278526'
loop_
_audit_author_name
_audit_author_address
'Yang YANG'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-07-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C336 H360 N12 O200 S8 V48'
_chemical_formula_sum            'C336 H360 N12 O200 S8 V48'
_chemical_formula_weight         10467.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   29.845(5)
_cell_length_b                   30.189(5)
_cell_length_c                   31.613(5)
_cell_angle_alpha                86.200(7)
_cell_angle_beta                 71.393(6)
_cell_angle_gamma                72.653(7)
_cell_volume                     25754(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.980
_cell_measurement_theta_min      2.522
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.965
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50315
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        31.090
_diffrn_reflns_theta_max         31.090
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10746
_reflns_number_total             15919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2502
_refine_ls_number_reflns         15919
_refine_ls_number_restraints     8921
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1385P)²+102.8461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O92-C68 = O8-C109 = O90-C5 = O54-C149 = O2-C111 = O99-C147 = O84-C49 = O89-
 C75 = O27-C157 = O20-C99 = O65-C140 = O75-C138 = O36-C167 = O83-C79 = O53-C112
 = O42-C39 = O52-C17 = O76-C63 = O23-C81 = O29-C9 = O45-C2 = O72-C3 = O82-C161 =
  O6-C151 = O13-C77 = O96-C159 = O56-C113 = O93-C95 = O49-C163 = O63-C166 = O50-
 C155 = O11-C127 = O7-C19 = O86-C84 = O25-C25 = O41-C153
 1.45 with sigma of 0.02
 C96-C115 = C27-C13 = C44-C101 = C69-C48 = C28-C141 = C76-C32 = C70-C145 = C24-
 C148 = C142-C137 = C59-C52 = C82-C110 = C42-C104 = C34-C160 = C7-C154 = C38-
 C23 = C89-C18 = C14-C130 = C62-C22 = C56-C12 = C136-C107 = C54-C121 = C55-C120
 = C114-C1 = C31-C10 = C6-C129 = C90-C33 = C86-C73 = C94-C43 = C98-C168 = C97-
 C165
 1.5 with sigma of 0.01
 O15-C107 = O87-C107 = O33-C12 = O91-C12 = O46-C82 = O34-C82 = O39-C7 = O31-C7
 = O30-C54 = O94-C54 = O51-C55 = O55-C55 = O38-C165 = O78-C165 = O10-C98 = O80-
 C98 = O59-C137 = O57-C137 = O9-C145 = O69-C145 = O35-C27 = O67-C27 = O74-C96 =
 O60-C96
 1.25 with sigma of 0.01
 H40-H91
 2.08 with sigma of 0.02
 H16-H45
 2.08 with sigma of 0.02
 O72-C3 \\sim O8-C109 \\sim O90-C5 \\sim O92-C68 \\sim O54-C149 \\sim O2-C111
\\sim O99-C147 \\sim O89-C75
 \\sim O84-C49 \\sim O27-C157 \\sim O20-C99 \\sim O65-C140 \\sim O75-C138 \\sim
O36-C167 \\sim O83-C79 ~
 O53-C112 \\sim O42-C39 \\sim O52-C17 \\sim O76-C63 \\sim O29-C9 \\sim O45-C2
\\sim O23-C81 \\sim O82-C161
 \\sim O6-C151 \\sim O96-C159 \\sim O13-C77 \\sim O56-C113 \\sim O93-C95 \\sim
O49-C163 \\sim O63-C166 ~
 O50-C155 \\sim O11-C127 \\sim O86-C84 \\sim O7-C19 \\sim O25-C25 \\sim O41-C153
 with sigma of 0.02
 C23-C38 \\sim C18-C89 \\sim C130-C14 \\sim C22-C62 \\sim C34-C160 \\sim
C104-C42 \\sim C82-C110 \\sim C7-
 C154 \\sim C56-C12 \\sim C107-C136 \\sim C33-C90 \\sim C6-C129 \\sim C1-C114
\\sim C10-C31 \\sim C55-C120
 \\sim C121-C54 \\sim C86-C73 \\sim C94-C43 \\sim C168-C98 \\sim C97-C165 \\sim
C141-C28 \\sim C69-C48 ~
 C52-C59 \\sim C96-C115 \\sim C44-C101 \\sim C13-C27 \\sim C76-C32 \\sim
C148-C24 \\sim C137-C142 \\sim C70-
 C145
 with sigma of 0.02
 O59-C137 \\sim O57-C137 \\sim O60-C96 \\sim O74-C96 \\sim O35-C27 \\sim
O67-C27 \\sim O9-C145 \\sim O69-
 C145 \\sim O51-C55 \\sim O55-C55 \\sim O80-C98 \\sim O10-C98 \\sim O78-C165
\\sim O38-C165 \\sim O94-C54 ~
 O30-C54 \\sim O46-C82 \\sim O34-C82 \\sim O31-C7 \\sim O39-C7 \\sim O91-C12
\\sim O33-C12 \\sim O87-C107 ~
 O15-C107
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C44 \\sim C46 \\sim C48 \\sim C50
\\sim C52 \\sim C34 \\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C14 \\sim C16
\\sim C18 \\sim C20 \\sim C22 \\sim C86 \\sim C88 \\sim C90 \\sim C92 \\sim C94
\\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C2 \\sim C3 \\sim C5
\\sim C7 \\sim C9 \\sim C12 \\sim C15 \\sim C121 \\sim C61 \\sim C123 \\sim C31
\\sim C125 \\sim C17 \\sim C19 \\sim C25 \\sim C27 \\sim C37 \\sim C135 \\sim
C97 \\sim C83 \\sim C41 \\sim C73 \\sim C39 \\sim C49 \\sim C54 \\sim C55 \\sim
C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66 \\sim C57 \\sim C115
\\sim C29 \\sim C117 \\sim C59 \\sim C119 \\sim C63 \\sim C68 \\sim C69 \\sim
C139 \\sim C35 \\sim C141 \\sim C71 \\sim C143 \\sim C70 \\sim C72 \\sim C74
\\sim C76 \\sim C78 \\sim C80 \\sim C75 \\sim C77 \\sim C79 \\sim C81 \\sim C82
\\sim C84 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim C95
\\sim C96 \\sim C98 \\sim C99 \\sim C100 \\sim C102 \\sim C104 \\sim C106 \\sim
C108 \\sim C110 \\sim C101 \\sim C51 \\sim C103 \\sim C13 \\sim C105 \\sim C53
\\sim C107 \\sim C109 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C116
\\sim C118 \\sim C120 \\sim C122 \\sim C124 \\sim C126 \\sim C128 \\sim C130
\\sim C132 \\sim C134 \\sim C136 \\sim C127 \\sim C129 \\sim C65 \\sim C131
\\sim C33 \\sim C133 \\sim C67 \\sim C137 \\sim C138 \\sim C140 \\sim C142
\\sim C144 \\sim C146 \\sim C148 \\sim C150 \\sim C152 \\sim C145 \\sim C147
\\sim C149 \\sim C151 \\sim C153 \\sim C154 \\sim C156 \\sim C158 \\sim C160
\\sim C162 \\sim C164 \\sim C155 \\sim C157 \\sim C159 \\sim C161 \\sim C163
\\sim C165 \\sim C166 \\sim C167 \\sim C168 \\sim C21 \\sim C85 \\sim C43 \\sim
C87 \\sim C11 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim O1
\\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim
O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim
O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim
O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim
O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim
O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim
O50 \\sim O51 \\sim O52 \\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim
O58 \\sim O59 \\sim O60 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim
O66 \\sim O67 \\sim O68 \\sim O69 \\sim O70 \\sim O71 \\sim O72 \\sim O73 \\sim
O74 \\sim O75 \\sim O76 \\sim O77 \\sim O78 \\sim O79 \\sim O80 \\sim O81 \\sim
O82 \\sim O83 \\sim O84 \\sim O85 \\sim O86 \\sim O87 \\sim O88 \\sim O89 \\sim
O90 \\sim O91 \\sim O92 \\sim O93 \\sim O94 \\sim O95 \\sim O96 \\sim O97 \\sim
O98 \\sim O99 \\sim O100: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.03
Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Riding coordinates:
 C127(H12A,H12B,H12C)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C46(H46), C50(H50), C36(H36), C40(H40), C16(H16), C20(H20),
 C88(H88), C92(H92), C26(H26), C30(H30), C15(H15), C61(H61), C123(H123),
 C125(H125), C37(H37), C135(H135), C83(H83), C41(H41), C58(H58), C60(H60),
 C64(H64), C66(H66), C57(H57), C29(H29), C117(H117), C119(H119), C139(H139),
 C35(H35), C71(H71), C143(H143), C72(H72), C74(H74), C78(H78), C80(H80),
 C45(H45), C91(H91), C93(H93), C47(H47), C100(H100), C102(H102), C106(H106),
 C108(H108), C51(H51), C103(H103), C105(H105), C53(H53), C116(H116), C118(H118),
  C122(H122), C124(H124), C126(H126), C128(H128), C132(H132), C134(H134),
 C65(H65), C131(H131), C133(H133), C67(H67), C144(H144), C146(H146), C150(H150),
  C152(H152), C156(H156), C158(H158), C162(H162), C164(H164), C21(H21),
 C85(H85), C87(H87), C11(H11)
4.c Fitted hexagon refined as free rotating group:
 N1(C1,C4,C6,C8,C10), N2(C44,C46,C48,C50,C52), N3(C34,C36,C38,C40,C42), N4(C14,
 C16,C18,C20,C22), N5(C86,C88,C90,C92,C94), N6(C24,C26,C28,C30,C32), C15(C121,
 C61,C123,C31,C125), C37(C135,C97,C83,C41,C73), C56(C58,C60,C62,C64,C66),
 C57(C115,C29,C117,C59,C119), C69(C139,C35,C141,C71,C143), C70(C72,C74,C76,C78,
 C80), C89(C45,C91,C23,C93,C47), C100(C102,C104,C106,C108,C110), C101(C51,C103,
 C13,C105,C53), C114(C116,C118,C120,C122,C124), C126(C128,C130,C132,C134,C136),
 C129(C65,C131,C33,C133,C67), C142(C144,C146,C148,C150,C152), C154(C156,C158,
 C160,C162,C164), C168(C21,C85,C43,C87,C11)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C),
 C49(H49A,H49B,H49C), C63(H63A,H63B,H63C), C68(H68A,H68B,H68C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C84(H84A,
 H84B,H84C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C), C109(H10A,H10B,H10C),
 C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C138(H13A,
 H13B,H13C), C140(H14A,H14B,H14C), C147(H14D,H14E,H14F), C149(H14G,H14H,H14I),
 C151(H15A,H15B,H15C), C153(H15D,H15E,H15F), C155(H15G,H15H,H15I), C157(H15J,
 H15K,H15L), C159(H15M,H15N,H15O), C161(H16A,H16B,H16C), C163(H16D,H16E,H16F),
 C166(H16G,H16H,H16I), C167(H16J,H16K,H16L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.81016(14) 0.56827(15) 0.09221(12) 0.0574(15) Uani 1 1 d . . . . .
V2 V 0.84806(14) 0.53580(15) 0.72631(12) 0.0528(14) Uani 1 1 d . . . . .
V3 V 0.14058(16) 0.70150(16) 0.87100(14) 0.0778(16) Uani 1 1 d . . . . .
V4 V 0.07061(17) 0.79635(16) 0.91391(13) 0.0827(17) Uani 1 1 d . . . . .
V5 V 0.25475(15) 0.61692(16) 0.33660(12) 0.0648(15) Uani 1 1 d . . . . .
V6 V 0.10887(16) 0.80706(16) 0.29743(13) 0.0693(16) Uani 1 1 d . . . . .
V7 V 0.20751(14) 0.76042(15) 0.22533(14) 0.0670(15) Uani 1 1 d . . . . .
V8 V 0.94225(15) 0.55142(15) 0.64279(13) 0.0582(15) Uani 1 1 d . . . . .
V9 V 0.14841(15) 0.66743(15) 0.41449(14) 0.0670(16) Uani 1 1 d . . . . .
V10 V 0.19207(15) 0.80291(15) 1.01322(13) 0.0757(17) Uani 1 1 d . . . . .
V11 V 0.09834(16) 0.84967(17) 0.98685(14) 0.0853(18) Uani 1 1 d . . . . .
V12 V 0.98788(15) 0.62851(14) 0.64987(13) 0.0608(15) Uani 1 1 d . . . . .
V13 V 0.99711(16) 0.59698(14) 0.13339(11) 0.0591(15) Uani 1 1 d . . . . .
V14 V 0.86507(13) 0.64602(15) 0.03575(13) 0.0621(16) Uani 1 1 d . . . . .
V15 V 0.84593(14) 0.51539(16) 0.16639(12) 0.0533(15) Uani 1 1 d . . . . .
V16 V 0.94441(15) 0.52858(15) 0.18645(11) 0.0534(15) Uani 1 1 d . . . . .
V17 V 0.95452(15) 0.65996(15) 0.05562(13) 0.0635(15) Uani 1 1 d . . . . .
V18 V 0.28355(16) 0.66046(15) 0.24528(14) 0.0660(15) Uani 1 1 d . . . . .
V19 V 0.80474(14) 0.59927(13) 0.81032(13) 0.0491(14) Uani 1 1 d . . . . .
V20 V 0.07747(16) 0.75923(15) 0.39656(13) 0.0627(15) Uani 1 1 d . . . . .
V21 V 0.94139(14) 0.69876(15) 0.74015(12) 0.0567(15) Uani 1 1 d . . . . .
V22 V 0.26515(16) 0.69922(15) 0.97003(12) 0.0672(15) Uani 1 1 d . . . . .
V23 V 0.24136(16) 0.65167(17) 0.90075(13) 0.0726(16) Uani 1 1 d . . . . .
V24 V 0.85301(13) 0.68489(14) 0.81659(13) 0.0547(14) Uani 1 1 d . . . . .
S1 S 0.2017(3) 0.7338(4) 0.3342(3) 0.106(3) Uani 1 1 d . . . . .
S2 S 0.8743(3) 0.6173(3) 0.1396(3) 0.081(2) Uani 1 1 d . . . . .
S3 S 0.1924(3) 0.7694(3) 0.9131(3) 0.104(3) Uani 1 1 d . . . . .
S4 S 0.8672(3) 0.6433(3) 0.7127(3) 0.099(3) Uani 1 1 d . . . . .
O1 O 0.8428(5) 0.6477(5) 0.7629(5) 0.069(2) Uani 1 1 d . U . . .
O2 O 0.8882(6) 0.6917(5) 0.0591(4) 0.069(3) Uani 1 1 d D U . . .
O3 O 0.2215(6) 0.7923(6) 0.8770(6) 0.105(5) Uani 1 1 d . U . . .
O4 O 0.2267(6) 0.7624(6) 0.3510(5) 0.106(5) Uani 1 1 d . U . . .
O5 O 0.2999(5) 0.6572(6) 0.9904(4) 0.090(4) Uani 1 1 d . U . . .
O6 O 0.1894(5) 0.6117(6) 0.3753(4) 0.078(3) Uani 1 1 d D U . . .
O7 O 0.1638(5) 0.8572(5) 0.9823(5) 0.081(3) Uani 1 1 d D U . . .
O8 O 0.8651(5) 0.5190(5) 0.1005(4) 0.058(3) Uani 1 1 d D U . . .
O9 O 0.8894(5) 0.5538(5) 0.6145(4) 0.063(3) Uani 1 1 d D U . . .
O10 O 0.9530(5) 0.7064(5) 0.0993(4) 0.073(3) Uani 1 1 d D U . . .
O11 O 0.0632(5) 0.7786(5) 0.3404(4) 0.074(3) Uani 1 1 d D U . . .
O12 O 0.8803(5) 0.5721(6) 0.1625(4) 0.063(2) Uani 1 1 d . U . . .
O13 O 0.3021(5) 0.6468(5) 0.3010(4) 0.077(3) Uani 1 1 d D U . . .
O14 O 0.9849(5) 0.6807(5) 0.0136(5) 0.076(4) Uani 1 1 d . U . . .
O15 O 0.2063(5) 1.3183(5) 0.9374(5) 0.088(3) Uani 1 1 d D U . . .
O16 O 0.9220(6) 0.6278(5) 0.1191(4) 0.064(2) Uani 1 1 d . U . . .
O17 O 0.8397(6) 0.6568(6) 0.1736(5) 0.099(5) Uani 1 1 d . U . . .
O18 O 0.2012(5) 0.7783(5) 0.1795(5) 0.079(4) Uani 1 1 d . U . . .
O19 O 0.2850(5) 0.5636(6) 0.3293(4) 0.091(4) Uani 1 1 d . U . . .
O20 O 0.8618(5) 0.5496(5) 0.7791(4) 0.064(3) Uani 1 1 d D U . . .
O21 O 0.1851(5) 0.8242(5) 1.0590(6) 0.096(4) Uani 1 1 d . U . . .
O22 O 0.8298(6) 0.6785(6) 0.6937(5) 0.100(5) Uani 1 1 d . U . . .
O23 O 0.0933(5) 0.7295(5) 0.9269(5) 0.083(3) Uani 1 1 d D U . . .
O24 O 0.8524(5) 0.6157(4) 0.1032(5) 0.060(3) Uani 1 1 d . U . . .
O25 O 0.1715(5) 0.8160(5) 0.2664(4) 0.076(3) Uani 1 1 d D U . . .
O26 O 0.8526(4) 0.7079(5) 0.8603(5) 0.068(4) Uani 1 1 d . U . . .
O27 O 1.0125(5) 0.6111(5) 0.0689(4) 0.067(3) Uani 1 1 d D U . . .
O28 O 0.9134(6) 0.6575(5) 0.7019(4) 0.063(2) Uani 1 1 d . U . . .
O29 O 0.1784(5) 0.6462(6) 0.8980(4) 0.082(3) Uani 1 1 d D U . . .
O30 O 0.9017(5) 1.1431(5) 0.6579(4) 0.078(3) Uani 1 1 d D U . . .
O31 O 0.7462(5) 0.6589(5) 0.8239(4) 0.080(3) Uani 1 1 d D U . . .
O32 O 0.1500(6) 0.7617(5) 0.3422(4) 0.073(3) Uani 1 1 d . U . . .
O33 O 0.6748(5) 1.2958(5) 0.7731(5) 0.095(3) Uani 1 1 d D U . . .
O34 O 0.3096(5) 0.7393(5) 0.9594(4) 0.084(3) Uani 1 1 d D U . . .
O35 O 0.2673(5) 0.6552(5) 0.8335(4) 0.082(3) Uani 1 1 d D U . . .
O36 O 0.9820(5) 0.5695(5) 0.6750(4) 0.067(3) Uani 1 1 d D U . . .
O37 O 0.0717(5) 0.8394(5) 0.2736(4) 0.090(5) Uani 1 1 d . U . . .
O38 O 0.9262(5) 1.1405(5) 0.1103(4) 0.083(3) Uani 1 1 d D U . . .
O39 O 0.7806(5) 0.7163(5) 0.8237(4) 0.078(3) Uani 1 1 d D U . . .
O40 O 0.2149(5) 0.7629(5) 0.9510(5) 0.077(2) Uani 1 1 d . U . . .
O41 O 0.1408(5) 0.7524(5) 0.2578(4) 0.080(3) Uani 1 1 d D U . . .
O42 O 0.9979(5) 0.6521(5) 0.7027(4) 0.067(3) Uani 1 1 d D U . . .
O43 O 0.8668(5) 0.6616(5) -0.0127(5) 0.086(4) Uani 1 1 d . U . . .
O44 O 0.8783(5) 0.5939(6) 0.6957(4) 0.068(2) Uani 1 1 d . U . . .
O45 O 0.1150(5) 0.7657(5) 0.8589(5) 0.081(3) Uani 1 1 d D U . . .
O46 O 0.2614(5) 0.8116(5) 0.9846(5) 0.084(3) Uani 1 1 d D U . . .
O47 O 0.0616(6) 0.8850(6) 1.0259(5) 0.100(5) Uani 1 1 d . U . . .
O48 O 0.2045(5) 0.6883(6) 0.3566(4) 0.074(2) Uani 1 1 d . U . . .
O49 O 0.0512(5) 0.8202(5) 0.9744(5) 0.087(3) Uani 1 1 d D U . . .
O50 O 0.2408(5) 0.6944(5) 0.2078(5) 0.074(3) Uani 1 1 d D U . . .
O51 O 0.9396(5) 0.7419(4) 0.6872(4) 0.069(3) Uani 1 1 d D U . . .
O52 O 0.9240(5) 0.6565(5) 0.7880(4) 0.060(3) Uani 1 1 d D U . . .
O53 O 0.8392(4) 0.6261(5) 0.8410(5) 0.068(3) Uani 1 1 d D U . . .
O54 O 0.9152(5) 0.4852(5) 0.1675(4) 0.066(3) Uani 1 1 d D U . . .
O55 O 0.9725(5) 0.6938(5) 0.6274(4) 0.065(3) Uani 1 1 d D U . . .
O56 O 0.1211(5) 0.7330(6) 0.4344(5) 0.075(3) Uani 1 1 d D U . . .
O57 O 0.8231(4) 0.5344(5) 0.2321(4) 0.066(3) Uani 1 1 d D U . . .
O58 O 0.1159(5) 0.6428(5) 0.4536(5) 0.078(4) Uani 1 1 d . U . . .
O59 O 0.8902(5) 0.5414(5) 0.2473(4) 0.066(3) Uani 1 1 d D U . . .
O60 O 0.2727(4) 0.6281(5) 0.3901(4) 0.076(3) Uani 1 1 d D U . . .
O61 O 0.2674(6) 0.6012(7) 0.9021(5) 0.094(5) Uani 1 1 d . U . . .
O62 O 0.3218(5) 0.6210(6) 0.2095(5) 0.088(5) Uani 1 1 d . U . . .
O63 O 0.2223(5) 0.7359(5) 1.0226(5) 0.081(3) Uani 1 1 d D U . . .
O64 O 0.8318(4) 0.4910(5) 0.7401(4) 0.066(4) Uani 1 1 d . U . . .
O65 O 0.9160(5) 0.5098(5) 0.6878(4) 0.066(3) Uani 1 1 d D U . . .
O66 O 0.1110(5) 0.6768(5) 0.8520(5) 0.092(4) Uani 1 1 d . U . . .
O67 O 0.1995(5) 0.6930(5) 0.8140(4) 0.082(3) Uani 1 1 d D U . . .
O68 O 0.2268(5) 0.7258(5) 0.2849(5) 0.074(3) Uani 1 1 d . U . . .
O69 O 0.8248(4) 0.5457(4) 0.6713(4) 0.062(3) Uani 1 1 d D U . . .
O70 O 1.0416(6) 0.6113(5) 0.6176(5) 0.079(4) Uani 1 1 d . U . . .
O71 O 0.8273(5) 0.4723(6) 0.1742(4) 0.074(4) Uani 1 1 d . U . . .
O72 O 0.2891(5) 0.6795(5) 0.9078(5) 0.077(3) Uani 1 1 d D U . . .
O73 O 1.0521(5) 0.5800(5) 0.1368(4) 0.071(4) Uani 1 1 d . U . . .
O74 O 0.2023(5) 0.6623(5) 0.4442(4) 0.078(3) Uani 1 1 d D U . . .
O75 O 0.7878(5) 0.5840(5) 0.7582(4) 0.064(3) Uani 1 1 d D U . . .
O76 O 0.8714(5) 0.7286(5) 0.7707(4) 0.067(3) Uani 1 1 d D U . . .
O77 O 0.7786(5) 0.5730(5) 0.8488(5) 0.070(4) Uani 1 1 d . U . . .
O78 O 0.9064(5) 1.1046(5) 0.0625(4) 0.086(3) Uani 1 1 d D U . . .
O79 O 0.9833(5) 0.5160(5) 0.6086(5) 0.069(4) Uani 1 1 d . U . . .
O80 O 0.9841(5) 0.6666(5) 0.1510(4) 0.069(3) Uani 1 1 d D U . . .
O81 O 0.9688(5) 0.7258(5) 0.7606(4) 0.069(4) Uani 1 1 d . U . . .
O82 O 0.2196(5) 0.6674(5) 0.9630(5) 0.080(3) Uani 1 1 d D U . . .
O83 O 0.9499(5) 0.6098(5) 0.6170(4) 0.067(3) Uani 1 1 d D U . . .
O84 O 0.9874(5) 0.5372(5) 0.1259(4) 0.063(3) Uani 1 1 d D U . . .
O85 O 0.0253(6) 0.7629(5) 0.4291(4) 0.074(4) Uani 1 1 d . U . . .
O86 O 0.1252(5) 0.7968(5) 1.0218(5) 0.082(3) Uani 1 1 d D U . . .
O87 O 0.2448(5) 1.3705(5) 0.9021(5) 0.088(3) Uani 1 1 d D U . . .
O88 O 0.1956(5) 0.7235(6) 0.8954(5) 0.079(2) Uani 1 1 d . U . . .
O89 O 0.9560(5) 0.5865(5) 0.1929(4) 0.061(3) Uani 1 1 d D U . . .
O90 O 0.8479(4) 0.5878(5) 0.0337(4) 0.060(3) Uani 1 1 d D U . . .
O91 O 0.7250(5) 1.2274(5) 0.7857(5) 0.092(3) Uani 1 1 d D U . . .
O92 O 0.7902(5) 0.5632(5) 0.1574(4) 0.062(3) Uani 1 1 d D U . . .
O93 O 0.1022(5) 0.6937(6) 0.3797(4) 0.069(3) Uani 1 1 d D U . . .
O94 O 0.9234(5) 1.1740(5) 0.5902(4) 0.074(3) Uani 1 1 d D U . . .
O95 O 0.7825(5) 0.5388(5) 0.0758(4) 0.083(5) Uani 1 1 d . U . . .
O96 O 0.2399(5) 0.6271(5) 0.2805(4) 0.071(3) Uani 1 1 d D U . . .
O97 O 0.9853(5) 0.4933(5) 0.2027(4) 0.077(4) Uani 1 1 d . U . . .
O98 O 0.0156(6) 0.8021(5) 0.9111(5) 0.108(5) Uani 1 1 d . U . . .
O99 O 0.9347(5) 0.6161(5) 0.0282(4) 0.065(3) Uani 1 1 d D U . . .
O100 O 0.1394(6) 0.8008(6) 0.9290(5) 0.080(3) Uani 1 1 d . U . . .
N1 N 0.9386(4) 0.9336(6) 0.5530(2) 0.077(3) Uani 1 1 d . U . . .
C1 C 0.9441(4) 0.8914(4) 0.5338(5) 0.079(3) Uani 1 1 d DG U . . .
C4 C 0.9426(5) 0.8894(4) 0.4905(5) 0.081(3) Uani 1 1 d G U . . .
H4 H 0.946347 0.861110 0.477707 0.097 Uiso 1 1 calc R . . . .
C6 C 0.9356(5) 0.9296(6) 0.4663(3) 0.085(3) Uani 1 1 d DG U . . .
C8 C 0.9301(5) 0.9719(4) 0.4855(5) 0.083(3) Uani 1 1 d G U . . .
H8 H 0.925415 0.998786 0.469290 0.100 Uiso 1 1 calc R . . . .
C10 C 0.9316(4) 0.9738(4) 0.5288(5) 0.079(3) Uani 1 1 d DG U . . .
N2 N 0.3343(3) 0.6585(5) 0.5900(5) 0.084(3) Uani 1 1 d . U . . .
C44 C 0.3594(5) 0.6570(5) 0.6206(3) 0.089(3) Uani 1 1 d DG U . . .
C46 C 0.4102(5) 0.6495(5) 0.6057(4) 0.091(3) Uani 1 1 d G U . . .
H46 H 0.427013 0.648519 0.626203 0.109 Uiso 1 1 calc R . . . .
C48 C 0.4360(3) 0.6436(5) 0.5603(5) 0.092(3) Uani 1 1 d DG U . . .
C50 C 0.4109(5) 0.6452(5) 0.5298(3) 0.090(3) Uani 1 1 d G U . . .
H50 H 0.428186 0.641235 0.499378 0.108 Uiso 1 1 calc R . . . .
C52 C 0.3601(5) 0.6526(5) 0.5446(5) 0.087(3) Uani 1 1 d DG U . . .
N3 N 0.5151(6) 0.8228(3) 0.8907(5) 0.108(3) Uani 1 1 d . U . . .
C34 C 0.5560(4) 0.8392(5) 0.8745(5) 0.106(3) Uani 1 1 d DG U . . .
C36 C 0.5496(4) 0.8866(5) 0.8702(5) 0.112(3) Uani 1 1 d G U . . .
H36 H 0.577052 0.897630 0.859356 0.134 Uiso 1 1 calc R . . . .
C38 C 0.5023(6) 0.9176(3) 0.8821(5) 0.116(3) Uani 1 1 d DG U . . .
C40 C 0.4613(4) 0.9012(4) 0.8983(5) 0.112(3) Uani 1 1 d G U . . .
H40 H 0.429654 0.921885 0.906201 0.134 Uiso 1 1 calc DR . . . .
C42 C 0.4677(4) 0.8537(5) 0.9026(5) 0.106(3) Uani 1 1 d DG U . . .
N4 N 0.4758(6) 1.2076(3) 0.8553(5) 0.110(3) Uani 1 1 d . U . . .
C14 C 0.4335(4) 1.1931(4) 0.8701(5) 0.109(3) Uani 1 1 d DG U . . .
C16 C 0.4377(4) 1.1460(5) 0.8737(5) 0.115(3) Uani 1 1 d G U . . .
H16 H 0.409343 1.136293 0.883690 0.138 Uiso 1 1 calc DR . . . .
C18 C 0.4841(6) 1.1135(3) 0.8625(5) 0.117(3) Uani 1 1 d DG U . . .
C20 C 0.5264(4) 1.1280(5) 0.8476(5) 0.113(3) Uani 1 1 d G U . . .
H20 H 0.557448 1.106210 0.840086 0.136 Uiso 1 1 calc R . . . .
C22 C 0.5223(4) 1.1751(5) 0.8440(5) 0.109(3) Uani 1 1 d DG U . . .
N5 N 0.9337(5) 0.9125(6) 0.1982(2) 0.085(3) Uani 1 1 d . U . . .
C86 C 0.9259(5) 0.9555(4) 0.2172(5) 0.087(3) Uani 1 1 d DG U . . .
C88 C 0.9246(5) 0.9589(4) 0.2612(5) 0.088(3) Uani 1 1 d G U . . .
H88 H 0.919341 0.987655 0.273903 0.106 Uiso 1 1 calc R . . . .
C90 C 0.9311(5) 0.9192(6) 0.2863(3) 0.089(3) Uani 1 1 d DG U . . .
C92 C 0.9390(5) 0.8762(4) 0.2673(5) 0.089(3) Uani 1 1 d G U . . .
H92 H 0.943364 0.849721 0.284109 0.107 Uiso 1 1 calc R . . . .
C94 C 0.9403(5) 0.8729(4) 0.2233(5) 0.084(3) Uani 1 1 d DG U . . .
N6 N 0.7508(2) 0.5790(4) 0.4705(5) 0.072(3) Uani 1 1 d . U . . .
C24 C 0.7248(5) 0.5855(5) 0.4399(3) 0.074(3) Uani 1 1 d DG U . . .
C26 C 0.6735(5) 0.5984(5) 0.4548(4) 0.078(3) Uani 1 1 d G U . . .
H26 H 0.656128 0.602767 0.434311 0.094 Uiso 1 1 calc R . . . .
C28 C 0.6480(2) 0.6049(5) 0.5002(5) 0.086(3) Uani 1 1 d DG U . . .
C30 C 0.6739(5) 0.5985(5) 0.5308(3) 0.080(3) Uani 1 1 d G U . . .
H30 H 0.656880 0.602808 0.561191 0.095 Uiso 1 1 calc R . . . .
C32 C 0.7253(5) 0.5855(5) 0.5159(4) 0.073(3) Uani 1 1 d DG U . . .
C2 C 0.1294(8) 0.7850(8) 0.8154(6) 0.124(7) Uani 1 1 d D U . . .
H2A H 0.100431 0.801489 0.807578 0.186 Uiso 1 1 calc GR . . . .
H2B H 0.149490 0.760332 0.793688 0.186 Uiso 1 1 calc GR . . . .
H2C H 0.148001 0.805884 0.815897 0.186 Uiso 1 1 calc GR . . . .
C3 C 0.3314(7) 0.6860(8) 0.8737(6) 0.107(6) Uani 1 1 d D U . . .
H3A H 0.324283 0.717734 0.864899 0.160 Uiso 1 1 calc GR . . . .
H3B H 0.339337 0.665964 0.848358 0.160 Uiso 1 1 calc GR . . . .
H3C H 0.358958 0.678677 0.884997 0.160 Uiso 1 1 calc GR . . . .
C5 C 0.8488(7) 0.5681(7) -0.0068(6) 0.085(6) Uani 1 1 d D U . . .
H5A H 0.861018 0.534839 -0.006519 0.127 Uiso 1 1 calc GR . . . .
H5B H 0.870120 0.579293 -0.031985 0.127 Uiso 1 1 calc GR . . . .
H5C H 0.815999 0.576851 -0.008988 0.127 Uiso 1 1 calc GR . . . .
C7 C 0.7460(5) 0.7000(5) 0.8269(7) 0.081(3) Uani 1 1 d D U . . .
C9 C 0.1613(8) 0.6054(7) 0.9042(7) 0.105(7) Uani 1 1 d D U . . .
H9A H 0.125860 0.614589 0.915951 0.157 Uiso 1 1 calc GR . . . .
H9B H 0.174964 0.585400 0.924714 0.157 Uiso 1 1 calc GR . . . .
H9C H 0.171732 0.589114 0.876013 0.157 Uiso 1 1 calc GR . . . .
C12 C 0.6846(5) 1.2542(6) 0.7836(8) 0.098(4) Uani 1 1 d D U . . .
C15 C 0.9351(5) 1.0963(4) 0.5453(5) 0.079(3) Uani 1 1 d . U . . .
H15 H 0.942184 1.121414 0.528655 0.094 Uiso 1 1 calc R . . . .
C121 C 0.9199(5) 1.0994(4) 0.5916(5) 0.075(3) Uani 1 1 d DG U . . .
C61 C 0.9094(4) 1.0620(6) 0.6165(3) 0.080(3) Uani 1 1 d G U . . .
H61 H 0.899228 1.064033 0.647498 0.096 Uiso 1 1 calc R . . . .
C123 C 0.9141(5) 1.0214(4) 0.5949(5) 0.080(3) Uani 1 1 d G U . . .
H123 H 0.907084 0.996283 0.611542 0.096 Uiso 1 1 calc R . . . .
C31 C 0.9293(5) 1.0183(4) 0.5486(5) 0.080(3) Uani 1 1 d DG U . . .
C125 C 0.9399(4) 1.0557(6) 0.5237(3) 0.079(3) Uani 1 1 d G U . . .
H125 H 0.950040 1.053662 0.492699 0.094 Uiso 1 1 calc R . . . .
C17 C 0.9479(7) 0.6081(6) 0.7888(6) 0.090(5) Uani 1 1 d D U . . .
H17A H 0.933771 0.596508 0.817409 0.135 Uiso 1 1 calc GR . . . .
H17B H 0.982588 0.603173 0.783613 0.135 Uiso 1 1 calc GR . . . .
H17C H 0.943600 0.591976 0.765894 0.135 Uiso 1 1 calc GR . . . .
C19 C 0.1862(7) 0.8903(7) 0.9581(7) 0.110(6) Uani 1 1 d D U . . .
H19A H 0.204650 0.899098 0.974268 0.165 Uiso 1 1 calc GR . . . .
H19B H 0.161112 0.917144 0.954016 0.165 Uiso 1 1 calc GR . . . .
H19C H 0.208113 0.876970 0.929423 0.165 Uiso 1 1 calc GR . . . .
C25 C 0.1939(7) 0.8496(7) 0.2728(7) 0.098(7) Uani 1 1 d D U . . .
H25A H 0.174299 0.880071 0.268433 0.148 Uiso 1 1 calc GR . . . .
H25B H 0.226524 0.843396 0.251682 0.148 Uiso 1 1 calc GR . . . .
H25C H 0.195954 0.847903 0.302574 0.148 Uiso 1 1 calc GR . . . .
C27 C 0.2446(5) 0.6729(8) 0.8068(4) 0.084(3) Uani 1 1 d D U . . .
C37 C 0.9078(5) 0.9929(4) 0.1469(5) 0.086(3) Uani 1 1 d . U . . .
H37 H 0.900352 0.967083 0.139743 0.103 Uiso 1 1 calc R . . . .
C135 C 0.9069(5) 1.0303(6) 0.1188(3) 0.085(3) Uani 1 1 d G U . . .
H135 H 0.898856 1.029540 0.092780 0.102 Uiso 1 1 calc R . . . .
C97 C 0.9180(5) 1.0688(4) 0.1295(5) 0.083(3) Uani 1 1 d DG U . . .
C83 C 0.9301(5) 1.0699(4) 0.1683(5) 0.086(3) Uani 1 1 d G U . . .
H83 H 0.937527 1.095679 0.175489 0.103 Uiso 1 1 calc R . . . .
C41 C 0.9310(5) 1.0325(6) 0.1965(4) 0.088(3) Uani 1 1 d G U . . .
H41 H 0.939024 1.033222 0.222452 0.105 Uiso 1 1 calc R . . . .
C73 C 0.9198(5) 0.9940(4) 0.1858(5) 0.084(3) Uani 1 1 d DG U . . .
C39 C 1.0475(6) 0.6433(8) 0.7045(7) 0.109(6) Uani 1 1 d D U . . .
H39A H 1.069629 0.619096 0.682987 0.164 Uiso 1 1 calc GR . . . .
H39B H 1.048416 0.633753 0.733827 0.164 Uiso 1 1 calc GR . . . .
H39C H 1.057429 0.671051 0.697717 0.164 Uiso 1 1 calc GR . . . .
C49 C 1.0210(7) 0.4987(6) 0.0970(6) 0.076(6) Uani 1 1 d D U . . .
H49A H 1.048823 0.485141 0.107448 0.114 Uiso 1 1 calc GR . . . .
H49B H 1.032152 0.509180 0.067221 0.114 Uiso 1 1 calc GR . . . .
H49C H 1.004446 0.475817 0.096973 0.114 Uiso 1 1 calc GR . . . .
C54 C 0.9127(8) 1.1430(5) 0.6163(5) 0.076(3) Uani 1 1 d D U . . .
C55 C 0.9546(7) 0.7331(4) 0.6458(5) 0.069(3) Uani 1 1 d D U . . .
C56 C 0.6429(5) 1.2333(6) 0.7987(5) 0.100(3) Uani 1 1 d D U . . .
C58 C 0.5959(7) 1.2607(4) 0.8001(5) 0.103(3) Uani 1 1 d G U . . .
H58 H 0.591026 1.291371 0.791303 0.124 Uiso 1 1 calc R . . . .
C60 C 0.5562(4) 1.2424(6) 0.8146(5) 0.106(3) Uani 1 1 d G U . . .
H60 H 0.524703 1.260827 0.815521 0.128 Uiso 1 1 calc R . . . .
C62 C 0.5635(5) 1.1967(6) 0.8278(5) 0.108(3) Uani 1 1 d DG U . . .
C64 C 0.6105(7) 1.1692(4) 0.8264(5) 0.107(3) Uani 1 1 d G U . . .
H64 H 0.615382 1.138561 0.835179 0.128 Uiso 1 1 calc R . . . .
C66 C 0.6502(4) 1.1875(6) 0.8119(5) 0.104(3) Uani 1 1 d G U . . .
H66 H 0.681706 1.169104 0.810961 0.125 Uiso 1 1 calc R . . . .
C57 C 0.3273(6) 0.6337(5) 0.4439(3) 0.085(3) Uani 1 1 d . U . . .
H57 H 0.343919 0.622039 0.414784 0.101 Uiso 1 1 calc R . . . .
C115 C 0.2759(6) 0.6492(5) 0.4589(5) 0.079(3) Uani 1 1 d DG U . . .
C29 C 0.2510(4) 0.6666(5) 0.5024(5) 0.081(3) Uani 1 1 d G U . . .
H29 H 0.216676 0.677019 0.512447 0.098 Uiso 1 1 calc R . . . .
C117 C 0.2776(6) 0.6686(5) 0.5309(3) 0.085(3) Uani 1 1 d G U . . .
H117 H 0.260915 0.680219 0.560066 0.102 Uiso 1 1 calc R . . . .
C59 C 0.3289(6) 0.6530(5) 0.5160(5) 0.085(3) Uani 1 1 d DG U . . .
C119 C 0.3538(4) 0.6356(5) 0.4724(5) 0.086(3) Uani 1 1 d G U . . .
H119 H 0.388158 0.625239 0.462404 0.103 Uiso 1 1 calc R . . . .
C63 C 0.8408(7) 0.7721(7) 0.7620(7) 0.116(7) Uani 1 1 d D U . . .
H63A H 0.810878 0.768163 0.759838 0.175 Uiso 1 1 calc GR . . . .
H63B H 0.858072 0.783455 0.734489 0.175 Uiso 1 1 calc GR . . . .
H63C H 0.832960 0.793899 0.785960 0.175 Uiso 1 1 calc GR . . . .
C68 C 0.7506(7) 0.5965(7) 0.1896(6) 0.096(6) Uani 1 1 d D U . . .
H68A H 0.760353 0.623792 0.190997 0.144 Uiso 1 1 calc GR . . . .
H68B H 0.744006 0.582977 0.218491 0.144 Uiso 1 1 calc GR . . . .
H68C H 0.721396 0.604662 0.180711 0.144 Uiso 1 1 calc GR . . . .
C69 C 0.4911(3) 0.6335(5) 0.5441(6) 0.093(3) Uani 1 1 d D U . . .
C139 C 0.5175(5) 0.6200(5) 0.5743(4) 0.099(3) Uani 1 1 d G U . . .
H139 H 0.501128 0.615607 0.603989 0.119 Uiso 1 1 calc R . . . .
C35 C 0.5683(5) 0.6130(5) 0.5602(5) 0.098(3) Uani 1 1 d G U . . .
H35 H 0.585908 0.603972 0.580369 0.117 Uiso 1 1 calc R . . . .
C141 C 0.5927(3) 0.6196(5) 0.5158(6) 0.088(3) Uani 1 1 d DG U . . .
C71 C 0.5663(5) 0.6331(5) 0.4857(4) 0.095(3) Uani 1 1 d G U . . .
H71 H 0.582675 0.637499 0.456004 0.114 Uiso 1 1 calc R . . . .
C143 C 0.5155(5) 0.6401(5) 0.4998(5) 0.098(3) Uani 1 1 d G U . . .
H143 H 0.497895 0.649134 0.479624 0.118 Uiso 1 1 calc R . . . .
C70 C 0.8148(5) 0.5619(4) 0.6015(4) 0.062(3) Uani 1 1 d D U . . .
C72 C 0.8340(3) 0.5728(4) 0.5573(5) 0.066(3) Uani 1 1 d G U . . .
H72 H 0.866338 0.574332 0.546394 0.079 Uiso 1 1 calc R . . . .
C74 C 0.8048(5) 0.5814(4) 0.5293(3) 0.068(3) Uani 1 1 d G U . . .
H74 H 0.817672 0.588706 0.499717 0.082 Uiso 1 1 calc R . . . .
C76 C 0.7565(5) 0.5791(5) 0.5456(4) 0.068(3) Uani 1 1 d DG U . . .
C78 C 0.7373(3) 0.5682(5) 0.5898(5) 0.070(3) Uani 1 1 d G U . . .
H78 H 0.704982 0.566648 0.600691 0.084 Uiso 1 1 calc R . . . .
C80 C 0.7665(5) 0.5596(4) 0.6178(3) 0.065(3) Uani 1 1 d G U . . .
H80 H 0.753647 0.552274 0.647369 0.077 Uiso 1 1 calc R . . . .
C75 C 0.9531(7) 0.6088(7) 0.2327(6) 0.084(6) Uani 1 1 d D U . . .
H75A H 0.948290 0.588361 0.257161 0.127 Uiso 1 1 calc GR . . . .
H75B H 0.925829 0.636749 0.239133 0.127 Uiso 1 1 calc GR . . . .
H75C H 0.983258 0.616447 0.228313 0.127 Uiso 1 1 calc GR . . . .
C77 C 0.3403(7) 0.6605(8) 0.3095(7) 0.110(7) Uani 1 1 d D U . . .
H77A H 0.371662 0.644640 0.288507 0.165 Uiso 1 1 calc GR . . . .
H77B H 0.340837 0.652568 0.339284 0.165 Uiso 1 1 calc GR . . . .
H77C H 0.334271 0.693382 0.306336 0.165 Uiso 1 1 calc GR . . . .
C79 C 0.9198(7) 0.6403(7) 0.5926(6) 0.095(6) Uani 1 1 d D U . . .
H79A H 0.921068 0.623705 0.567200 0.143 Uiso 1 1 calc GR . . . .
H79B H 0.932193 0.666418 0.582738 0.143 Uiso 1 1 calc GR . . . .
H79C H 0.886216 0.651101 0.611773 0.143 Uiso 1 1 calc GR . . . .
C81 C 0.0882(7) 0.7093(7) 0.9696(6) 0.103(5) Uani 1 1 d D U . . .
H81A H 0.095911 0.727664 0.988360 0.154 Uiso 1 1 calc GR . . . .
H81B H 0.110495 0.678351 0.966108 0.154 Uiso 1 1 calc GR . . . .
H81C H 0.054857 0.708113 0.982941 0.154 Uiso 1 1 calc GR . . . .
C82 C 0.3009(5) 0.7817(5) 0.9658(7) 0.089(3) Uani 1 1 d D U . . .
C84 C 0.0970(7) 0.7766(7) 1.0585(6) 0.107(6) Uani 1 1 d D U . . .
H84A H 0.117364 0.747106 1.064170 0.160 Uiso 1 1 calc GR . . . .
H84B H 0.069430 0.772310 1.051590 0.160 Uiso 1 1 calc GR . . . .
H84C H 0.085073 0.796750 1.084445 0.160 Uiso 1 1 calc GR . . . .
C89 C 0.4895(6) 1.0623(3) 0.8634(5) 0.117(3) Uani 1 1 d D U . . .
C45 C 0.4480(5) 1.0466(4) 0.8793(5) 0.122(3) Uani 1 1 d G U . . .
H45 H 0.416544 1.067654 0.886107 0.147 Uiso 1 1 calc DR . . . .
C91 C 0.4536(5) 0.9994(5) 0.8850(5) 0.124(3) Uani 1 1 d G U . . .
H91 H 0.425804 0.988923 0.895603 0.149 Uiso 1 1 calc DR . . . .
C23 C 0.5006(6) 0.9680(3) 0.8748(5) 0.119(3) Uani 1 1 d DG U . . .
C93 C 0.5421(5) 0.9837(4) 0.8589(5) 0.123(3) Uani 1 1 d G U . . .
H93 H 0.573517 0.962696 0.852123 0.148 Uiso 1 1 calc R . . . .
C47 C 0.5365(5) 1.0309(5) 0.8532(5) 0.121(3) Uani 1 1 d G U . . .
H47 H 0.564258 1.041426 0.842626 0.145 Uiso 1 1 calc R . . . .
C95 C 0.0824(8) 0.6701(7) 0.3557(7) 0.117(7) Uani 1 1 d D U . . .
H95A H 0.049523 0.670434 0.373437 0.176 Uiso 1 1 calc GR . . . .
H95B H 0.102921 0.638576 0.349135 0.176 Uiso 1 1 calc GR . . . .
H95C H 0.081420 0.685480 0.328244 0.176 Uiso 1 1 calc GR . . . .
C96 C 0.2481(5) 0.6452(7) 0.4282(5) 0.079(3) Uani 1 1 d D U . . .
C98 C 0.9676(7) 0.7027(4) 0.1325(6) 0.072(3) Uani 1 1 d D U . . .
C99 C 0.8970(7) 0.5184(7) 0.7974(6) 0.096(6) Uani 1 1 d D U . . .
H99A H 0.887611 0.490543 0.805916 0.144 Uiso 1 1 calc GR . . . .
H99B H 0.897831 0.532904 0.823179 0.144 Uiso 1 1 calc GR . . . .
H99C H 0.929189 0.510865 0.775427 0.144 Uiso 1 1 calc GR . . . .
C100 C 0.3888(7) 0.7722(4) 0.9272(5) 0.095(3) Uani 1 1 d . U . . .
H100 H 0.392518 0.740868 0.923302 0.114 Uiso 1 1 calc R . . . .
C102 C 0.4294(4) 0.7891(6) 0.9103(4) 0.102(3) Uani 1 1 d G U . . .
H102 H 0.460179 0.769193 0.895205 0.123 Uiso 1 1 calc R . . . .
C104 C 0.4238(5) 0.8359(7) 0.9161(5) 0.104(3) Uani 1 1 d DG U . . .
C106 C 0.3777(7) 0.8658(4) 0.9387(5) 0.103(3) Uani 1 1 d G U . . .
H106 H 0.374034 0.897084 0.942538 0.124 Uiso 1 1 calc R . . . .
C108 C 0.3372(4) 0.8488(6) 0.9555(4) 0.098(3) Uani 1 1 d G U . . .
H108 H 0.306373 0.868759 0.970635 0.118 Uiso 1 1 calc R . . . .
C110 C 0.3427(5) 0.8020(7) 0.9498(5) 0.092(3) Uani 1 1 d DG U . . .
C101 C 0.3286(6) 0.6620(5) 0.6683(3) 0.088(3) Uani 1 1 d D U . . .
C51 C 0.2782(6) 0.6850(5) 0.6813(4) 0.088(3) Uani 1 1 d G U . . .
H51 H 0.262848 0.696848 0.659861 0.106 Uiso 1 1 calc R . . . .
C103 C 0.2507(4) 0.6902(5) 0.7263(5) 0.088(3) Uani 1 1 d G U . . .
H103 H 0.216977 0.705508 0.735030 0.106 Uiso 1 1 calc R . . . .
C13 C 0.2736(6) 0.6724(5) 0.7584(3) 0.086(3) Uani 1 1 d DG U . . .
C105 C 0.3240(6) 0.6495(5) 0.7454(4) 0.087(3) Uani 1 1 d G U . . .
H105 H 0.339295 0.637596 0.766833 0.105 Uiso 1 1 calc R . . . .
C53 C 0.3515(4) 0.6443(5) 0.7004(5) 0.088(3) Uani 1 1 d G U . . .
H53 H 0.385167 0.628935 0.691664 0.106 Uiso 1 1 calc R . . . .
C107 C 0.2427(5) 1.3307(5) 0.9149(8) 0.093(4) Uani 1 1 d D U . . .
C109 C 0.9023(7) 0.4856(7) 0.0688(6) 0.092(6) Uani 1 1 d D U . . .
H10A H 0.891253 0.459059 0.067881 0.139 Uiso 1 1 calc GR . . . .
H10B H 0.931930 0.476295 0.077220 0.139 Uiso 1 1 calc GR . . . .
H10C H 0.909042 0.498971 0.039876 0.139 Uiso 1 1 calc GR . . . .
C111 C 0.8582(7) 0.7374(7) 0.0736(6) 0.092(6) Uani 1 1 d D U . . .
H11A H 0.831927 0.746028 0.060582 0.138 Uiso 1 1 calc GR . . . .
H11B H 0.877811 0.758477 0.064617 0.138 Uiso 1 1 calc GR . . . .
H11C H 0.844374 0.738703 0.105585 0.138 Uiso 1 1 calc GR . . . .
C112 C 0.8415(7) 0.6100(7) 0.8840(6) 0.089(6) Uani 1 1 d D U . . .
H11D H 0.872743 0.609542 0.886791 0.133 Uiso 1 1 calc GR . . . .
H11E H 0.838084 0.579230 0.887385 0.133 Uiso 1 1 calc GR . . . .
H11F H 0.815235 0.630411 0.906741 0.133 Uiso 1 1 calc GR . . . .
C113 C 0.1211(8) 0.7574(7) 0.4712(6) 0.108(7) Uani 1 1 d D U . . .
H11G H 0.144718 0.774587 0.461241 0.162 Uiso 1 1 calc GR . . . .
H11H H 0.129838 0.735604 0.492938 0.162 Uiso 1 1 calc GR . . . .
H11I H 0.088759 0.778341 0.484530 0.162 Uiso 1 1 calc GR . . . .
C114 C 0.9475(5) 0.8511(4) 0.5630(5) 0.073(3) Uani 1 1 d D U . . .
C116 C 0.9273(4) 0.8582(4) 0.6090(5) 0.074(3) Uani 1 1 d G U . . .
H116 H 0.912558 0.888227 0.621267 0.089 Uiso 1 1 calc R . . . .
C118 C 0.9292(4) 0.8204(6) 0.6367(3) 0.073(3) Uani 1 1 d G U . . .
H118 H 0.915712 0.825183 0.667533 0.088 Uiso 1 1 calc R . . . .
C120 C 0.9513(5) 0.7756(4) 0.6184(5) 0.070(3) Uani 1 1 d DG U . . .
C122 C 0.9715(4) 0.7685(4) 0.5724(5) 0.073(3) Uani 1 1 d G U . . .
H122 H 0.986236 0.738473 0.560107 0.088 Uiso 1 1 calc R . . . .
C124 C 0.9696(4) 0.8063(6) 0.5446(3) 0.074(3) Uani 1 1 d G U . . .
H124 H 0.983082 0.801516 0.513840 0.089 Uiso 1 1 calc R . . . .
C126 C 0.2970(5) 1.2492(6) 0.9131(5) 0.103(3) Uani 1 1 d . U . . .
H126 H 0.269004 1.240305 0.928486 0.123 Uiso 1 1 calc R . . . .
C128 C 0.3434(7) 1.2166(4) 0.9018(5) 0.109(3) Uani 1 1 d G U . . .
H128 H 0.346406 1.185822 0.909560 0.130 Uiso 1 1 calc R . . . .
C130 C 0.3853(4) 1.2299(5) 0.8789(5) 0.106(3) Uani 1 1 d DG U . . .
C132 C 0.3807(5) 1.2759(6) 0.8673(5) 0.106(3) Uani 1 1 d G U . . .
H132 H 0.408748 1.284834 0.851932 0.127 Uiso 1 1 calc R . . . .
C134 C 0.3344(7) 1.3086(4) 0.8786(5) 0.099(3) Uani 1 1 d G U . . .
H134 H 0.331348 1.339318 0.870858 0.119 Uiso 1 1 calc R . . . .
C136 C 0.2925(4) 1.2952(5) 0.9015(5) 0.097(3) Uani 1 1 d DG U . . .
C127 C 0.0171(6) 0.7784(8) 0.3355(7) 0.116(7) Uani 1 1 d D U . . .
H12A H -0.009664 0.795856 0.359931 0.174 Uiso 1 1 d R . . . .
H12B H 0.015916 0.746996 0.335511 0.174 Uiso 1 1 d R . . . .
H12C H 0.014296 0.792196 0.307871 0.174 Uiso 1 1 d R . . . .
C129 C 0.9291(6) 0.9266(6) 0.4213(3) 0.090(3) Uani 1 1 d D U . . .
C65 C 0.9581(5) 0.8875(5) 0.3941(5) 0.097(3) Uani 1 1 d G U . . .
H65 H 0.976883 0.862139 0.405382 0.117 Uiso 1 1 calc R . . . .
C131 C 0.9589(5) 0.8864(5) 0.3499(5) 0.100(3) Uani 1 1 d G U . . .
H131 H 0.978339 0.860221 0.331702 0.120 Uiso 1 1 calc R . . . .
C33 C 0.9308(6) 0.9243(6) 0.3330(3) 0.092(3) Uani 1 1 d DG U . . .
C133 C 0.9019(5) 0.9634(5) 0.3603(5) 0.100(3) Uani 1 1 d G U . . .
H133 H 0.883060 0.988732 0.348965 0.120 Uiso 1 1 calc R . . . .
C67 C 0.9010(5) 0.9645(5) 0.4044(4) 0.097(3) Uani 1 1 d G U . . .
H67 H 0.881603 0.990650 0.422645 0.116 Uiso 1 1 calc R . . . .
C137 C 0.8457(5) 0.5430(7) 0.2563(4) 0.068(3) Uani 1 1 d D U . . .
C138 C 0.7514(7) 0.6172(7) 0.7415(6) 0.087(6) Uani 1 1 d D U . . .
H13A H 0.767237 0.636532 0.720377 0.131 Uiso 1 1 calc GR . . . .
H13B H 0.726138 0.636061 0.765908 0.131 Uiso 1 1 calc GR . . . .
H13C H 0.736889 0.600810 0.727117 0.131 Uiso 1 1 calc GR . . . .
C140 C 0.9394(7) 0.4608(6) 0.6818(7) 0.105(7) Uani 1 1 d D U . . .
H14A H 0.926173 0.448000 0.663206 0.158 Uiso 1 1 calc GR . . . .
H14B H 0.933340 0.446597 0.710342 0.158 Uiso 1 1 calc GR . . . .
H14C H 0.974339 0.455088 0.667889 0.158 Uiso 1 1 calc GR . . . .
C142 C 0.8150(5) 0.5532(4) 0.3044(3) 0.067(3) Uani 1 1 d D U . . .
C144 C 0.7648(5) 0.5571(4) 0.3177(4) 0.070(3) Uani 1 1 d G U . . .
H144 H 0.750398 0.552604 0.296861 0.084 Uiso 1 1 calc R . . . .
C146 C 0.7362(3) 0.5678(4) 0.3621(5) 0.072(3) Uani 1 1 d G U . . .
H146 H 0.702653 0.570417 0.370923 0.086 Uiso 1 1 calc R . . . .
C148 C 0.7578(5) 0.5745(4) 0.3932(3) 0.069(3) Uani 1 1 d DG U . . .
C150 C 0.8080(5) 0.5705(4) 0.3799(4) 0.069(3) Uani 1 1 d G U . . .
H150 H 0.822403 0.575047 0.400745 0.082 Uiso 1 1 calc R . . . .
C152 C 0.8366(3) 0.5599(4) 0.3356(5) 0.068(3) Uani 1 1 d G U . . .
H152 H 0.870148 0.557234 0.326683 0.082 Uiso 1 1 calc R . . . .
C145 C 0.8457(5) 0.5538(7) 0.6319(5) 0.064(3) Uani 1 1 d D U . . .
C147 C 0.9644(7) 0.5712(6) 0.0098(6) 0.081(5) Uani 1 1 d D U . . .
H14D H 0.951335 0.548081 0.027463 0.121 Uiso 1 1 calc GR . . . .
H14E H 0.997680 0.566487 0.009878 0.121 Uiso 1 1 calc GR . . . .
H14F H 0.964410 0.568580 -0.020280 0.121 Uiso 1 1 calc GR . . . .
C149 C 0.9290(7) 0.4378(6) 0.1781(7) 0.099(7) Uani 1 1 d D U . . .
H14G H 0.964107 0.424741 0.165566 0.148 Uiso 1 1 calc GR . . . .
H14H H 0.912593 0.421339 0.165914 0.148 Uiso 1 1 calc GR . . . .
H14I H 0.919456 0.435025 0.209931 0.148 Uiso 1 1 calc GR . . . .
C151 C 0.1773(8) 0.5682(7) 0.3789(7) 0.111(6) Uani 1 1 d D U . . .
H15A H 0.188150 0.550349 0.401972 0.166 Uiso 1 1 calc GR . . . .
H15B H 0.193618 0.550967 0.350959 0.166 Uiso 1 1 calc GR . . . .
H15C H 0.142195 0.574375 0.386084 0.166 Uiso 1 1 calc GR . . . .
C153 C 0.1158(7) 0.7315(7) 0.2363(6) 0.097(6) Uani 1 1 d D U . . .
H15D H 0.099439 0.712169 0.256995 0.146 Uiso 1 1 calc GR . . . .
H15E H 0.139508 0.712957 0.210853 0.146 Uiso 1 1 calc GR . . . .
H15F H 0.091872 0.755366 0.226836 0.146 Uiso 1 1 calc GR . . . .
C154 C 0.6956(4) 0.7348(5) 0.8369(4) 0.085(3) Uani 1 1 d D U . . .
C156 C 0.6920(5) 0.7809(6) 0.8438(4) 0.093(3) Uani 1 1 d G U . . .
H156 H 0.720318 0.789505 0.840633 0.112 Uiso 1 1 calc R . . . .
C158 C 0.6460(7) 0.8142(4) 0.8554(4) 0.100(3) Uani 1 1 d G U . . .
H158 H 0.643614 0.845090 0.860011 0.120 Uiso 1 1 calc R . . . .
C160 C 0.6037(4) 0.8014(5) 0.8601(4) 0.101(3) Uani 1 1 d DG U . . .
C162 C 0.6073(5) 0.7553(6) 0.8533(4) 0.100(3) Uani 1 1 d G U . . .
H162 H 0.578958 0.746766 0.856428 0.120 Uiso 1 1 calc R . . . .
C164 C 0.6532(7) 0.7220(4) 0.8417(4) 0.095(3) Uani 1 1 d G U . . .
H164 H 0.655662 0.691180 0.837050 0.114 Uiso 1 1 calc R . . . .
C155 C 0.2464(8) 0.6751(7) 0.1651(6) 0.112(8) Uani 1 1 d D U . . .
H15G H 0.274399 0.680978 0.142873 0.168 Uiso 1 1 calc GR . . . .
H15H H 0.217102 0.689383 0.156891 0.168 Uiso 1 1 calc GR . . . .
H15I H 0.251288 0.642267 0.167254 0.168 Uiso 1 1 calc GR . . . .
C157 C 1.0626(6) 0.6061(7) 0.0414(6) 0.099(7) Uani 1 1 d D U . . .
H15J H 1.071119 0.633742 0.044240 0.149 Uiso 1 1 calc GR . . . .
H15K H 1.065696 0.601061 0.010829 0.149 Uiso 1 1 calc GR . . . .
H15L H 1.084494 0.580006 0.050900 0.149 Uiso 1 1 calc GR . . . .
C159 C 0.1962(7) 0.6215(8) 0.2758(7) 0.111(6) Uani 1 1 d D U . . .
H15M H 0.168283 0.646610 0.291346 0.166 Uiso 1 1 calc GR . . . .
H15N H 0.191864 0.592583 0.288065 0.166 Uiso 1 1 calc GR . . . .
H15O H 0.198886 0.621577 0.244685 0.166 Uiso 1 1 calc GR . . . .
C161 C 0.1900(8) 0.6498(8) 1.0007(7) 0.122(6) Uani 1 1 d D U . . .
H16A H 0.209035 0.620111 1.007467 0.183 Uiso 1 1 calc GR . . . .
H16B H 0.161778 0.646520 0.994312 0.183 Uiso 1 1 calc GR . . . .
H16C H 0.179148 0.670933 1.025806 0.183 Uiso 1 1 calc GR . . . .
C163 C 0.0015(7) 0.8263(8) 1.0054(7) 0.126(7) Uani 1 1 d D U . . .
H16D H -0.021282 0.852250 0.996795 0.189 Uiso 1 1 calc GR . . . .
H16E H 0.001082 0.832030 1.035080 0.189 Uiso 1 1 calc GR . . . .
H16F H -0.008056 0.798752 1.004798 0.189 Uiso 1 1 calc GR . . . .
C165 C 0.9151(8) 1.1081(5) 0.0980(5) 0.083(4) Uani 1 1 d D U . . .
C166 C 0.2193(7) 0.7194(7) 1.0669(6) 0.107(6) Uani 1 1 d D U . . .
H16G H 0.226182 0.740845 1.083321 0.160 Uiso 1 1 calc GR . . . .
H16H H 0.243076 0.689508 1.065021 0.160 Uiso 1 1 calc GR . . . .
H16I H 0.186689 0.716977 1.081814 0.160 Uiso 1 1 calc GR . . . .
C167 C 1.0199(7) 0.5329(7) 0.6865(6) 0.092(6) Uani 1 1 d D U . . .
H16J H 1.004875 0.512208 0.706414 0.138 Uiso 1 1 calc GR . . . .
H16K H 1.036997 0.546190 0.700868 0.138 Uiso 1 1 calc GR . . . .
H16L H 1.042978 0.515941 0.659870 0.138 Uiso 1 1 calc GR . . . .
C168 C 0.9645(5) 0.7462(4) 0.1552(5) 0.077(3) Uani 1 1 d D U . . .
C21 C 0.9476(5) 0.7883(6) 0.1364(3) 0.079(3) Uani 1 1 d G U . . .
H21 H 0.941669 0.788769 0.109194 0.094 Uiso 1 1 calc R . . . .
C85 C 0.9394(4) 0.8297(4) 0.1584(5) 0.080(3) Uani 1 1 d G U . . .
H85 H 0.928141 0.857931 0.145817 0.096 Uiso 1 1 calc R . . . .
C43 C 0.9482(5) 0.8290(4) 0.1990(5) 0.082(3) Uani 1 1 d DG U . . .
C87 C 0.9651(5) 0.7869(6) 0.2178(3) 0.082(3) Uani 1 1 d G U . . .
H87 H 0.971029 0.786424 0.245005 0.099 Uiso 1 1 calc R . . . .
C11 C 0.9732(5) 0.7455(4) 0.1958(5) 0.078(3) Uani 1 1 d G U . . .
H11 H 0.984557 0.717261 0.208383 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 V15 3.045(5) . ?
V1 O8 1.933(14) . ?
V1 O24 2.276(15) . ?
V1 O87 2.047(14) 2_676 ?
V1 O90 1.991(14) . ?
V1 O92 1.963(13) . ?
V1 O95 1.585(16) . ?
V2 V19 3.066(5) . ?
V2 O20 1.939(13) . ?
V2 O44 2.233(16) . ?
V2 O64 1.560(15) . ?
V2 O65 1.952(14) . ?
V2 O69 2.043(13) . ?
V2 O75 1.959(14) . ?
V3 V4 3.089(7) . ?
V3 O23 1.929(15) . ?
V3 O29 2.023(15) . ?
V3 O45 1.921(15) . ?
V3 O66 1.577(16) . ?
V3 O67 2.044(14) . ?
V3 O88 2.294(16) . ?
V4 O23 1.988(15) . ?
V4 O38 2.023(14) 2_676 ?
V4 O45 1.909(15) . ?
V4 O49 1.934(15) . ?
V4 O98 1.629(16) . ?
V4 O100 2.293(16) . ?
V5 V18 3.064(5) . ?
V5 O6 1.991(14) . ?
V5 O13 1.919(15) . ?
V5 O19 1.585(16) . ?
V5 O48 2.224(17) . ?
V5 O60 2.008(13) . ?
V5 O96 1.946(13) . ?
V6 V7 3.085(5) . ?
V6 O11 1.951(14) . ?
V6 O25 1.904(15) . ?
V6 O30 2.018(15) 2_676 ?
V6 O32 2.289(16) . ?
V6 O37 1.594(14) . ?
V6 O41 1.942(16) . ?
V7 O18 1.562(14) . ?
V7 O25 1.994(16) . ?
V7 O41 2.005(14) . ?
V7 O50 1.970(16) . ?
V7 O68 2.246(15) . ?
V7 O91 2.071(14) 2_676 ?
V8 V12 3.078(6) . ?
V8 O9 2.028(13) . ?
V8 O36 1.994(14) . ?
V8 O44 2.207(16) . ?
V8 O65 1.965(14) . ?
V8 O79 1.531(15) . ?
V8 O83 1.937(15) . ?
V9 V20 3.089(6) . ?
V9 O6 1.986(16) . ?
V9 O48 2.253(16) . ?
V9 O56 1.965(16) . ?
V9 O58 1.601(14) . ?
V9 O74 2.071(13) . ?
V9 O93 1.984(13) . ?
V10 V11 3.081(6) . ?
V10 O7 1.959(15) . ?
V10 O21 1.550(17) . ?
V10 O40 2.182(16) . ?
V10 O46 2.067(14) . ?
V10 O63 1.998(15) . ?
V10 O86 1.991(14) . ?
V11 O7 1.993(14) . ?
V11 O47 1.575(17) . ?
V11 O49 2.018(15) . ?
V11 O78 2.024(14) 2_676 ?
V11 O86 1.995(14) . ?
V11 O100 2.207(17) . ?
V12 O28 2.261(15) . ?
V12 O36 1.934(14) . ?
V12 O42 1.998(14) . ?
V12 O55 2.022(14) . ?
V12 O70 1.553(15) . ?
V12 O83 1.974(14) . ?
V13 V16 3.057(5) . ?
V13 O16 2.333(15) . ?
V13 O27 1.988(13) . ?
V13 O73 1.602(14) . ?
V13 O80 2.099(14) . ?
V13 O84 1.953(15) . ?
V13 O89 1.957(13) . ?
V14 V17 3.078(6) . ?
V14 O2 1.987(15) . ?
V14 O15 2.004(14) 2_676 ?
V14 O24 2.228(14) . ?
V14 O43 1.560(14) . ?
V14 O90 1.981(14) . ?
V14 O99 1.944(14) . ?
V15 O8 1.980(13) . ?
V15 O12 2.222(16) . ?
V15 O54 2.007(14) . ?
V15 O57 2.032(13) . ?
V15 O71 1.537(16) . ?
V15 O92 1.936(14) . ?
V16 O12 2.291(15) . ?
V16 O54 1.987(15) . ?
V16 O59 2.051(13) . ?
V16 O84 1.986(13) . ?
V16 O89 1.915(15) . ?
V16 O97 1.562(14) . ?
V17 O2 1.895(15) . ?
V17 O10 2.012(14) . ?
V17 O14 1.562(14) . ?
V17 O16 2.230(16) . ?
V17 O27 2.050(14) . ?
V17 O99 1.951(15) . ?
V18 O13 1.993(14) . ?
V18 O33 2.011(15) 2_676 ?
V18 O50 2.026(13) . ?
V18 O62 1.597(16) . ?
V18 O68 2.305(17) . ?
V18 O96 1.913(14) . ?
V19 O1 2.299(15) . ?
V19 O20 1.930(14) . ?
V19 O31 2.057(14) . ?
V19 O53 1.974(14) . ?
V19 O75 1.988(13) . ?
V19 O77 1.534(14) . ?
V20 O11 1.969(13) . ?
V20 O32 2.312(16) . ?
V20 O56 2.002(14) . ?
V20 O85 1.545(14) . ?
V20 O93 1.939(16) . ?
V20 O94 2.077(15) 2_676 ?
V21 V24 3.071(5) . ?
V21 O28 2.276(15) . ?
V21 O42 1.939(15) . ?
V21 O51 2.058(13) . ?
V21 O52 1.954(13) . ?
V21 O76 1.954(14) . ?
V21 O81 1.600(14) . ?
V22 V23 3.063(6) . ?
V22 O5 1.623(15) . ?
V22 O34 1.990(15) . ?
V22 O40 2.239(16) . ?
V22 O63 1.915(15) . ?
V22 O72 1.935(15) . ?
V22 O82 1.955(15) . ?
V23 O29 1.964(15) . ?
V23 O35 2.023(14) . ?
V23 O61 1.494(17) . ?
V23 O72 1.929(15) . ?
V23 O82 1.910(15) . ?
V23 O88 2.221(18) . ?
V24 O1 2.241(15) . ?
V24 O26 1.583(14) . ?
V24 O39 2.030(14) . ?
V24 O52 1.958(13) . ?
V24 O53 1.991(14) . ?
V24 O76 1.952(13) . ?
S1 O4 1.509(17) . ?
S1 O32 1.470(14) . ?
S1 O48 1.494(14) . ?
S1 O68 1.498(14) . ?
S2 O12 1.491(14) . ?
S2 O16 1.483(14) . ?
S2 O17 1.540(16) . ?
S2 O24 1.504(13) . ?
S3 O3 1.467(16) . ?
S3 O40 1.526(14) . ?
S3 O88 1.493(15) . ?
S3 O100 1.522(15) . ?
S4 O1 1.518(13) . ?
S4 O22 1.539(15) . ?
S4 O28 1.493(13) . ?
S4 O44 1.524(14) . ?
O2 C111 1.416(11) . ?
O6 C151 1.451(11) . ?
O7 C19 1.415(11) . ?
O8 C109 1.418(11) . ?
O9 C145 1.243(8) . ?
O10 C98 1.244(8) . ?
O11 C127 1.432(11) . ?
O13 C77 1.427(11) . ?
O15 V14 2.004(14) 2_676 ?
O15 C107 1.243(8) . ?
O20 C99 1.433(11) . ?
O23 C81 1.426(11) . ?
O25 C25 1.426(11) . ?
O27 C157 1.439(10) . ?
O29 C9 1.447(11) . ?
O30 V6 2.018(15) 2_676 ?
O30 C54 1.248(8) . ?
O31 C7 1.247(8) . ?
O33 V18 2.011(15) 2_676 ?
O33 C12 1.250(8) . ?
O34 C82 1.244(8) . ?
O35 C27 1.245(8) . ?
O36 C167 1.449(11) . ?
O38 V4 2.023(14) 2_676 ?
O38 C165 1.244(8) . ?
O39 C7 1.243(8) . ?
O41 C153 1.442(11) . ?
O42 C39 1.441(11) . ?
O45 C2 1.444(11) . ?
O46 C82 1.243(8) . ?
O49 C163 1.458(11) . ?
O50 C155 1.446(11) . ?
O51 C55 1.258(8) . ?
O52 C17 1.427(11) . ?
O53 C112 1.428(10) . ?
O54 C149 1.416(11) . ?
O55 C55 1.243(8) . ?
O56 C113 1.418(11) . ?
O57 C137 1.252(8) . ?
O59 C137 1.253(8) . ?
O60 C96 1.243(8) . ?
O63 C166 1.438(11) . ?
O65 C140 1.429(11) . ?
O67 C27 1.252(8) . ?
O69 C145 1.249(8) . ?
O72 C3 1.431(11) . ?
O74 C96 1.251(8) . ?
O75 C138 1.453(10) . ?
O76 C63 1.424(11) . ?
O78 V11 2.024(14) 2_676 ?
O78 C165 1.249(8) . ?
O80 C98 1.249(8) . ?
O82 C161 1.415(11) . ?
O83 C79 1.451(11) . ?
O84 C49 1.433(11) . ?
O86 C84 1.418(11) . ?
O87 V1 2.047(14) 2_676 ?
O87 C107 1.253(8) . ?
O89 C75 1.432(11) . ?
O90 C5 1.437(10) . ?
O91 V7 2.071(14) 2_676 ?
O91 C12 1.254(8) . ?
O92 C68 1.449(11) . ?
O93 C95 1.431(11) . ?
O94 V20 2.077(15) 2_676 ?
O94 C54 1.254(8) . ?
O96 C159 1.417(11) . ?
O99 C147 1.423(11) . ?
N1 C1 1.3900 . ?
N1 C10 1.3900 . ?
C1 C4 1.3900 . ?
C1 C114 1.474(7) . ?
C4 H4 0.9300 . ?
C4 C6 1.3900 . ?
C6 C8 1.3900 . ?
C6 C129 1.509(7) . ?
C8 H8 0.9300 . ?
C8 C10 1.3900 . ?
C10 C31 1.491(7) . ?
N2 C44 1.3900 . ?
N2 C52 1.3900 . ?
C44 C46 1.3900 . ?
C44 C101 1.485(7) . ?
C46 H46 0.9300 . ?
C46 C48 1.3900 . ?
C48 C50 1.3900 . ?
C48 C69 1.498(7) . ?
C50 H50 0.9300 . ?
C50 C52 1.3900 . ?
C52 C59 1.487(7) . ?
N3 C34 1.3900 . ?
N3 C42 1.3900 . ?
C34 C36 1.3900 . ?
C34 C160 1.490(8) . ?
C36 H36 0.9300 . ?
C36 C38 1.3900 . ?
C38 C40 1.3900 . ?
C38 C23 1.512(7) . ?
C40 H40 0.9300 . ?
C40 C42 1.3900 . ?
C42 C104 1.490(7) . ?
N4 C14 1.3900 . ?
N4 C22 1.3900 . ?
C14 C16 1.3900 . ?
C14 C130 1.490(7) . ?
C16 H16 0.9300 . ?
C16 C18 1.3900 . ?
C18 C20 1.3900 . ?
C18 C89 1.502(7) . ?
C20 H20 0.9300 . ?
C20 C22 1.3900 . ?
C22 C62 1.494(7) . ?
N5 C86 1.3900 . ?
N5 C94 1.3900 . ?
C86 C88 1.3900 . ?
C86 C73 1.484(7) . ?
C88 H88 0.9300 . ?
C88 C90 1.3900 . ?
C90 C92 1.3900 . ?
C90 C33 1.492(7) . ?
C92 H92 0.9300 . ?
C92 C94 1.3900 . ?
C94 C43 1.492(7) . ?
N6 C24 1.3900 . ?
N6 C32 1.3900 . ?
C24 C26 1.3900 . ?
C24 C148 1.484(7) . ?
C26 H26 0.9300 . ?
C26 C28 1.3900 . ?
C28 C30 1.3900 . ?
C28 C141 1.496(7) . ?
C30 H30 0.9300 . ?
C30 C32 1.3900 . ?
C32 C76 1.487(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C154 1.505(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 C56 1.492(8) . ?
C15 H15 0.9300 . ?
C15 C121 1.3900 . ?
C15 C125 1.3900 . ?
C121 C61 1.3900 . ?
C121 C54 1.497(8) . ?
C61 H61 0.9300 . ?
C61 C123 1.3900 . ?
C123 H123 0.9300 . ?
C123 C31 1.3900 . ?
C31 C125 1.3900 . ?
C125 H125 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C13 1.496(8) . ?
C37 H37 0.9300 . ?
C37 C135 1.3900 . ?
C37 C73 1.3900 . ?
C135 H135 0.9300 . ?
C135 C97 1.3900 . ?
C97 C83 1.3900 . ?
C97 C165 1.496(8) . ?
C83 H83 0.9300 . ?
C83 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C73 1.3900 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C55 C120 1.495(8) . ?
C56 C58 1.3900 . ?
C56 C66 1.3900 . ?
C58 H58 0.9300 . ?
C58 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C62 1.3900 . ?
C62 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C66 1.3900 . ?
C66 H66 0.9300 . ?
C57 H57 0.9300 . ?
C57 C115 1.3900 . ?
C57 C119 1.3900 . ?
C115 C29 1.3900 . ?
C115 C96 1.494(8) . ?
C29 H29 0.9300 . ?
C29 C117 1.3900 . ?
C117 H117 0.9300 . ?
C117 C59 1.3900 . ?
C59 C119 1.3900 . ?
C119 H119 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C139 1.3900 . ?
C69 C143 1.3900 . ?
C139 H139 0.9300 . ?
C139 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C141 1.3900 . ?
C141 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C143 1.3900 . ?
C143 H143 0.9300 . ?
C70 C72 1.3900 . ?
C70 C80 1.3900 . ?
C70 C145 1.494(8) . ?
C72 H72 0.9300 . ?
C72 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C76 1.3900 . ?
C76 C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C80 1.3900 . ?
C80 H80 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C110 1.485(8) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C89 C45 1.3900 . ?
C89 C47 1.3900 . ?
C45 H45 0.9300 . ?
C45 C91 1.3900 . ?
C91 H91 0.9300 . ?
C91 C23 1.3900 . ?
C23 C93 1.3900 . ?
C93 H93 0.9300 . ?
C93 C47 1.3900 . ?
C47 H47 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C98 C168 1.500(8) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H100 0.9300 . ?
C100 C102 1.3900 . ?
C100 C110 1.3900 . ?
C102 H102 0.9300 . ?
C102 C104 1.3900 . ?
C104 C106 1.3900 . ?
C106 H106 0.9300 . ?
C106 C108 1.3900 . ?
C108 H108 0.9300 . ?
C108 C110 1.3900 . ?
C101 C51 1.3900 . ?
C101 C53 1.3900 . ?
C51 H51 0.9300 . ?
C51 C103 1.3900 . ?
C103 H103 0.9300 . ?
C103 C13 1.3900 . ?
C13 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C53 1.3900 . ?
C53 H53 0.9300 . ?
C107 C136 1.500(8) . ?
C109 H10A 0.9600 . ?
C109 H10B 0.9600 . ?
C109 H10C 0.9600 . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C114 C116 1.3900 . ?
C114 C124 1.3900 . ?
C116 H116 0.9300 . ?
C116 C118 1.3900 . ?
C118 H118 0.9300 . ?
C118 C120 1.3900 . ?
C120 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C124 1.3900 . ?
C124 H124 0.9300 . ?
C126 H126 0.9300 . ?
C126 C128 1.3900 . ?
C126 C136 1.3900 . ?
C128 H128 0.9300 . ?
C128 C130 1.3900 . ?
C130 C132 1.3900 . ?
C132 H132 0.9300 . ?
C132 C134 1.3900 . ?
C134 H134 0.9300 . ?
C134 C136 1.3900 . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9601 . ?
C129 C65 1.3900 . ?
C129 C67 1.3900 . ?
C65 H65 0.9300 . ?
C65 C131 1.3900 . ?
C131 H131 0.9300 . ?
C131 C33 1.3900 . ?
C33 C133 1.3900 . ?
C133 H133 0.9300 . ?
C133 C67 1.3900 . ?
C67 H67 0.9300 . ?
C137 C142 1.501(8) . ?
C138 H13A 0.9600 . ?
C138 H13B 0.9600 . ?
C138 H13C 0.9600 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C142 C144 1.3900 . ?
C142 C152 1.3900 . ?
C144 H144 0.9300 . ?
C144 C146 1.3900 . ?
C146 H146 0.9300 . ?
C146 C148 1.3900 . ?
C148 C150 1.3900 . ?
C150 H150 0.9300 . ?
C150 C152 1.3900 . ?
C152 H152 0.9300 . ?
C147 H14D 0.9600 . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C149 H14G 0.9600 . ?
C149 H14H 0.9600 . ?
C149 H14I 0.9600 . ?
C151 H15A 0.9600 . ?
C151 H15B 0.9600 . ?
C151 H15C 0.9600 . ?
C153 H15D 0.9600 . ?
C153 H15E 0.9600 . ?
C153 H15F 0.9600 . ?
C154 C156 1.3900 . ?
C154 C164 1.3900 . ?
C156 H156 0.9300 . ?
C156 C158 1.3900 . ?
C158 H158 0.9300 . ?
C158 C160 1.3900 . ?
C160 C162 1.3900 . ?
C162 H162 0.9300 . ?
C162 C164 1.3900 . ?
C164 H164 0.9300 . ?
C155 H15G 0.9600 . ?
C155 H15H 0.9600 . ?
C155 H15I 0.9600 . ?
C157 H15J 0.9600 . ?
C157 H15K 0.9600 . ?
C157 H15L 0.9600 . ?
C159 H15M 0.9600 . ?
C159 H15N 0.9600 . ?
C159 H15O 0.9600 . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
C163 H16D 0.9600 . ?
C163 H16E 0.9600 . ?
C163 H16F 0.9600 . ?
C166 H16G 0.9600 . ?
C166 H16H 0.9600 . ?
C166 H16I 0.9600 . ?
C167 H16J 0.9600 . ?
C167 H16K 0.9600 . ?
C167 H16L 0.9600 . ?
C168 C21 1.3900 . ?
C168 C11 1.3900 . ?
C21 H21 0.9300 . ?
C21 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C43 1.3900 . ?
C43 C87 1.3900 . ?
C87 H87 0.9300 . ?
C87 C11 1.3900 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 V1 V15 39.5(4) . . ?
O8 V1 O24 84.1(5) . . ?
O8 V1 O87 163.3(6) . 2_676 ?
O8 V1 O90 96.1(5) . . ?
O8 V1 O92 77.8(6) . . ?
O24 V1 V15 81.9(4) . . ?
O87 V1 V15 127.7(4) 2_676 . ?
O87 V1 O24 82.8(5) 2_676 . ?
O90 V1 V15 130.4(4) . . ?
O90 V1 O24 70.1(5) . . ?
O90 V1 O87 89.2(5) . 2_676 ?
O92 V1 V15 38.3(4) . . ?
O92 V1 O24 85.0(5) . . ?
O92 V1 O87 90.7(6) . 2_676 ?
O92 V1 O90 154.9(6) . . ?
O95 V1 V15 107.4(5) . . ?
O95 V1 O8 100.1(7) . . ?
O95 V1 O24 169.7(6) . . ?
O95 V1 O87 94.5(7) . 2_676 ?
O95 V1 O90 100.1(6) . . ?
O95 V1 O92 105.0(6) . . ?
O20 V2 V19 37.5(4) . . ?
O20 V2 O44 85.5(5) . . ?
O20 V2 O65 98.7(6) . . ?
O20 V2 O69 160.1(6) . . ?
O20 V2 O75 76.8(6) . . ?
O44 V2 V19 83.2(4) . . ?
O64 V2 V19 106.3(5) . . ?
O64 V2 O20 101.5(6) . . ?
O64 V2 O44 170.5(7) . . ?
O64 V2 O65 101.3(7) . . ?
O64 V2 O69 94.5(6) . . ?
O64 V2 O75 101.3(6) . . ?
O65 V2 V19 131.6(4) . . ?
O65 V2 O44 71.1(6) . . ?
O65 V2 O69 89.6(5) . . ?
O65 V2 O75 157.5(6) . . ?
O69 V2 V19 126.2(4) . . ?
O69 V2 O44 80.1(5) . . ?
O75 V2 V19 39.4(4) . . ?
O75 V2 O44 86.4(6) . . ?
O75 V2 O69 88.6(5) . . ?
O23 V3 V4 38.6(5) . . ?
O23 V3 O29 96.0(6) . . ?
O23 V3 O67 158.1(6) . . ?
O23 V3 O88 84.3(6) . . ?
O29 V3 V4 130.3(4) . . ?
O29 V3 O67 91.0(6) . . ?
O29 V3 O88 71.3(6) . . ?
O45 V3 V4 36.1(5) . . ?
O45 V3 O23 74.6(7) . . ?
O45 V3 O29 157.3(7) . . ?
O45 V3 O67 91.1(6) . . ?
O45 V3 O88 87.0(6) . . ?
O66 V3 V4 108.6(6) . . ?
O66 V3 O23 103.3(7) . . ?
O66 V3 O29 99.2(7) . . ?
O66 V3 O45 103.1(7) . . ?
O66 V3 O67 95.9(6) . . ?
O66 V3 O88 168.7(8) . . ?
O67 V3 V4 124.7(4) . . ?
O67 V3 O88 78.4(5) . . ?
O88 V3 V4 82.6(5) . . ?
O23 V4 V3 37.3(4) . . ?
O23 V4 O38 159.4(6) . 2_676 ?
O23 V4 O100 84.8(6) . . ?
O38 V4 V3 126.2(4) 2_676 . ?
O38 V4 O100 79.8(5) 2_676 . ?
O45 V4 V3 36.4(5) . . ?
O45 V4 O23 73.6(7) . . ?
O45 V4 O38 91.9(6) . 2_676 ?
O45 V4 O49 156.5(6) . . ?
O45 V4 O100 86.4(6) . . ?
O49 V4 V3 129.8(5) . . ?
O49 V4 O23 96.9(6) . . ?
O49 V4 O38 90.8(6) . 2_676 ?
O49 V4 O100 71.1(6) . . ?
O98 V4 V3 109.0(6) . . ?
O98 V4 O23 102.3(7) . . ?
O98 V4 O38 95.3(7) . 2_676 ?
O98 V4 O45 104.9(7) . . ?
O98 V4 O49 98.1(7) . . ?
O98 V4 O100 167.9(8) . . ?
O100 V4 V3 82.6(5) . . ?
O6 V5 V18 130.4(4) . . ?
O6 V5 O48 72.1(6) . . ?
O6 V5 O60 91.2(5) . . ?
O13 V5 V18 39.3(4) . . ?
O13 V5 O6 157.5(7) . . ?
O13 V5 O48 85.7(6) . . ?
O13 V5 O60 88.6(6) . . ?
O13 V5 O96 76.3(6) . . ?
O19 V5 V18 106.0(5) . . ?
O19 V5 O6 99.7(7) . . ?
O19 V5 O13 102.7(7) . . ?
O19 V5 O48 171.0(7) . . ?
O19 V5 O60 96.4(7) . . ?
O19 V5 O96 99.0(7) . . ?
O48 V5 V18 82.6(4) . . ?
O60 V5 V18 126.2(4) . . ?
O60 V5 O48 80.4(5) . . ?
O96 V5 V18 37.1(4) . . ?
O96 V5 O6 98.0(6) . . ?
O96 V5 O48 86.0(5) . . ?
O96 V5 O60 160.4(6) . . ?
O11 V6 V7 129.3(5) . . ?
O11 V6 O30 92.5(5) . 2_676 ?
O11 V6 O32 72.0(6) . . ?
O25 V6 V7 38.7(5) . . ?
O25 V6 O11 155.8(6) . . ?
O25 V6 O30 88.4(6) . 2_676 ?
O25 V6 O32 84.2(5) . . ?
O25 V6 O41 78.1(7) . . ?
O30 V6 V7 125.5(4) 2_676 . ?
O30 V6 O32 81.9(5) 2_676 . ?
O32 V6 V7 81.0(4) . . ?
O37 V6 V7 108.7(5) . . ?
O37 V6 O11 99.0(6) . . ?
O37 V6 O25 105.1(6) . . ?
O37 V6 O30 94.3(7) . 2_676 ?
O37 V6 O32 169.9(6) . . ?
O37 V6 O41 102.8(7) . . ?
O41 V6 V7 39.3(4) . . ?
O41 V6 O11 94.2(6) . . ?
O41 V6 O30 160.4(6) . 2_676 ?
O41 V6 O32 82.7(6) . . ?
O18 V7 V6 106.6(5) . . ?
O18 V7 O25 103.7(6) . . ?
O18 V7 O41 101.6(6) . . ?
O18 V7 O50 98.2(7) . . ?
O18 V7 O68 170.9(7) . . ?
O18 V7 O91 95.9(7) . 2_676 ?
O25 V7 V6 36.7(5) . . ?
O25 V7 O41 74.5(7) . . ?
O25 V7 O68 84.8(6) . . ?
O25 V7 O91 92.3(6) . 2_676 ?
O41 V7 V6 37.9(5) . . ?
O41 V7 O68 83.5(5) . . ?
O41 V7 O91 160.1(6) . 2_676 ?
O50 V7 V6 130.4(4) . . ?
O50 V7 O25 157.4(6) . . ?
O50 V7 O41 95.9(6) . . ?
O50 V7 O68 73.6(6) . . ?
O50 V7 O91 90.8(6) . 2_676 ?
O68 V7 V6 82.1(4) . . ?
O91 V7 V6 127.3(4) 2_676 . ?
O91 V7 O68 80.5(5) 2_676 . ?
O9 V8 V12 128.5(4) . . ?
O9 V8 O44 82.4(5) . . ?
O36 V8 V12 37.7(4) . . ?
O36 V8 O9 162.3(6) . . ?
O36 V8 O44 84.2(5) . . ?
O44 V8 V12 83.0(4) . . ?
O65 V8 V12 131.0(4) . . ?
O65 V8 O9 89.5(5) . . ?
O65 V8 O36 97.2(5) . . ?
O65 V8 O44 71.5(6) . . ?
O79 V8 V12 104.9(5) . . ?
O79 V8 O9 94.8(6) . . ?
O79 V8 O36 100.1(6) . . ?
O79 V8 O44 171.4(7) . . ?
O79 V8 O65 100.5(7) . . ?
O79 V8 O83 102.0(6) . . ?
O83 V8 V12 38.5(4) . . ?
O83 V8 O9 91.3(6) . . ?
O83 V8 O36 76.2(6) . . ?
O83 V8 O44 86.2(6) . . ?
O83 V8 O65 157.3(6) . . ?
O6 V9 V20 131.0(4) . . ?
O6 V9 O48 71.5(6) . . ?
O6 V9 O74 92.3(5) . . ?
O48 V9 V20 83.4(4) . . ?
O56 V9 V20 39.3(4) . . ?
O56 V9 O6 159.0(6) . . ?
O56 V9 O48 87.8(6) . . ?
O56 V9 O74 87.8(6) . . ?
O56 V9 O93 76.8(6) . . ?
O58 V9 V20 107.0(5) . . ?
O58 V9 O6 98.3(7) . . ?
O58 V9 O48 169.0(7) . . ?
O58 V9 O56 102.6(6) . . ?
O58 V9 O74 95.4(6) . . ?
O58 V9 O93 101.2(6) . . ?
O74 V9 V20 125.2(4) . . ?
O74 V9 O48 81.1(5) . . ?
O93 V9 V20 37.5(5) . . ?
O93 V9 O6 97.3(6) . . ?
O93 V9 O48 84.6(5) . . ?
O93 V9 O74 159.3(6) . . ?
O7 V10 V11 39.2(4) . . ?
O7 V10 O40 87.5(6) . . ?
O7 V10 O46 90.0(6) . . ?
O7 V10 O63 157.3(6) . . ?
O7 V10 O86 78.5(6) . . ?
O21 V10 V11 108.1(6) . . ?
O21 V10 O7 102.5(7) . . ?
O21 V10 O40 168.4(7) . . ?
O21 V10 O46 93.3(7) . . ?
O21 V10 O63 100.1(7) . . ?
O21 V10 O86 101.8(7) . . ?
O40 V10 V11 83.3(4) . . ?
O46 V10 V11 127.3(4) . . ?
O46 V10 O40 80.8(5) . . ?
O63 V10 V11 129.6(4) . . ?
O63 V10 O40 70.2(6) . . ?
O63 V10 O46 90.7(6) . . ?
O86 V10 V11 39.4(4) . . ?
O86 V10 O40 85.7(6) . . ?
O86 V10 O46 162.7(6) . . ?
O86 V10 O63 94.9(6) . . ?
O7 V11 V10 38.4(4) . . ?
O7 V11 O49 156.5(7) . . ?
O7 V11 O78 89.3(6) . 2_676 ?
O7 V11 O86 77.6(6) . . ?
O7 V11 O100 85.6(6) . . ?
O47 V11 V10 107.2(5) . . ?
O47 V11 O7 102.9(7) . . ?
O47 V11 O49 100.3(7) . . ?
O47 V11 O78 95.4(7) . 2_676 ?
O47 V11 O86 100.3(7) . . ?
O47 V11 O100 170.9(7) . . ?
O49 V11 V10 128.8(5) . . ?
O49 V11 O78 92.6(6) . 2_676 ?
O49 V11 O100 71.5(6) . . ?
O78 V11 V10 125.7(4) 2_676 . ?
O78 V11 O100 81.4(5) 2_676 . ?
O86 V11 V10 39.3(4) . . ?
O86 V11 O49 94.3(6) . . ?
O86 V11 O78 161.4(6) . 2_676 ?
O86 V11 O100 84.4(6) . . ?
O100 V11 V10 81.4(4) . . ?
O28 V12 V8 81.8(4) . . ?
O36 V12 V8 39.1(4) . . ?
O36 V12 O28 83.8(5) . . ?
O36 V12 O42 95.5(5) . . ?
O36 V12 O55 163.2(6) . . ?
O36 V12 O83 76.8(6) . . ?
O42 V12 V8 130.0(4) . . ?
O42 V12 O28 71.2(6) . . ?
O42 V12 O55 89.6(5) . . ?
O55 V12 V8 128.4(4) . . ?
O55 V12 O28 82.6(5) . . ?
O70 V12 V8 104.0(5) . . ?
O70 V12 O28 173.1(7) . . ?
O70 V12 O36 98.3(7) . . ?
O70 V12 O42 102.0(7) . . ?
O70 V12 O55 96.3(6) . . ?
O70 V12 O83 102.2(6) . . ?
O83 V12 V8 37.7(4) . . ?
O83 V12 O28 84.7(5) . . ?
O83 V12 O42 155.4(6) . . ?
O83 V12 O55 92.1(6) . . ?
O16 V13 V16 82.1(4) . . ?
O27 V13 V16 130.0(4) . . ?
O27 V13 O16 72.6(5) . . ?
O27 V13 O80 91.6(5) . . ?
O73 V13 V16 106.1(5) . . ?
O73 V13 O16 171.3(6) . . ?
O73 V13 O27 99.5(6) . . ?
O73 V13 O80 95.0(6) . . ?
O73 V13 O84 100.2(6) . . ?
O73 V13 O89 103.6(6) . . ?
O80 V13 V16 127.1(4) . . ?
O80 V13 O16 81.9(5) . . ?
O84 V13 V16 39.5(4) . . ?
O84 V13 O16 84.3(5) . . ?
O84 V13 O27 94.6(5) . . ?
O84 V13 O80 162.4(6) . . ?
O84 V13 O89 76.9(6) . . ?
O89 V13 V16 37.4(4) . . ?
O89 V13 O16 84.5(5) . . ?
O89 V13 O27 156.4(6) . . ?
O89 V13 O80 91.0(6) . . ?
O2 V14 V17 36.5(5) . . ?
O2 V14 O15 92.8(6) . 2_676 ?
O2 V14 O24 87.0(5) . . ?
O15 V14 V17 127.3(5) 2_676 . ?
O15 V14 O24 81.8(5) 2_676 . ?
O24 V14 V17 82.2(4) . . ?
O43 V14 V17 109.0(5) . . ?
O43 V14 O2 104.4(7) . . ?
O43 V14 O15 93.9(6) . 2_676 ?
O43 V14 O24 168.1(7) . . ?
O43 V14 O90 97.9(7) . . ?
O43 V14 O99 101.6(6) . . ?
O90 V14 V17 129.1(4) . . ?
O90 V14 O2 157.0(6) . . ?
O90 V14 O15 91.5(6) . 2_676 ?
O90 V14 O24 71.3(5) . . ?
O99 V14 V17 37.9(5) . . ?
O99 V14 O2 74.2(7) . . ?
O99 V14 O15 161.8(6) . 2_676 ?
O99 V14 O24 84.8(5) . . ?
O99 V14 O90 95.7(6) . . ?
O8 V15 V1 38.4(4) . . ?
O8 V15 O12 84.6(5) . . ?
O8 V15 O54 94.6(5) . . ?
O8 V15 O57 161.2(6) . . ?
O12 V15 V1 82.7(4) . . ?
O54 V15 V1 129.5(4) . . ?
O54 V15 O12 73.3(6) . . ?
O54 V15 O57 91.1(5) . . ?
O57 V15 V1 127.9(4) . . ?
O57 V15 O12 79.9(5) . . ?
O71 V15 V1 106.8(5) . . ?
O71 V15 O8 101.7(6) . . ?
O71 V15 O12 170.4(6) . . ?
O71 V15 O54 98.7(7) . . ?
O71 V15 O57 95.1(6) . . ?
O71 V15 O92 102.6(6) . . ?
O92 V15 V1 39.0(4) . . ?
O92 V15 O8 77.3(6) . . ?
O92 V15 O12 85.8(5) . . ?
O92 V15 O54 158.3(6) . . ?
O92 V15 O57 90.9(5) . . ?
O12 V16 V13 83.4(4) . . ?
O54 V16 V13 131.1(4) . . ?
O54 V16 O12 72.2(6) . . ?
O54 V16 O59 91.8(5) . . ?
O59 V16 V13 126.6(4) . . ?
O59 V16 O12 81.9(5) . . ?
O84 V16 V13 38.7(5) . . ?
O84 V16 O12 85.3(5) . . ?
O84 V16 O54 96.3(6) . . ?
O84 V16 O59 162.0(6) . . ?
O89 V16 V13 38.4(4) . . ?
O89 V16 O12 85.6(6) . . ?
O89 V16 O54 157.3(6) . . ?
O89 V16 O59 89.4(6) . . ?
O89 V16 O84 77.0(6) . . ?
O97 V16 V13 103.3(5) . . ?
O97 V16 O12 172.2(7) . . ?
O97 V16 O54 100.3(7) . . ?
O97 V16 O59 96.9(6) . . ?
O97 V16 O84 97.4(6) . . ?
O97 V16 O89 102.1(7) . . ?
O2 V17 V14 38.6(5) . . ?
O2 V17 O10 90.5(6) . . ?
O2 V17 O16 85.6(5) . . ?
O2 V17 O27 158.5(6) . . ?
O2 V17 O99 76.1(7) . . ?
O10 V17 V14 126.8(4) . . ?
O10 V17 O16 81.0(5) . . ?
O10 V17 O27 92.3(5) . . ?
O14 V17 V14 108.3(5) . . ?
O14 V17 O2 102.9(6) . . ?
O14 V17 O10 95.0(6) . . ?
O14 V17 O16 170.7(6) . . ?
O14 V17 O27 98.1(6) . . ?
O14 V17 O99 101.4(6) . . ?
O16 V17 V14 80.7(4) . . ?
O27 V17 V14 128.8(4) . . ?
O27 V17 O16 73.8(5) . . ?
O99 V17 V14 37.7(4) . . ?
O99 V17 O10 160.7(6) . . ?
O99 V17 O16 84.2(5) . . ?
O99 V17 O27 95.3(6) . . ?
O13 V18 V5 37.6(5) . . ?
O13 V18 O33 90.7(6) . 2_676 ?
O13 V18 O50 155.2(6) . . ?
O13 V18 O68 84.3(5) . . ?
O33 V18 V5 126.9(5) 2_676 . ?
O33 V18 O50 90.6(6) 2_676 . ?
O33 V18 O68 81.6(5) 2_676 . ?
O50 V18 V5 129.9(4) . . ?
O50 V18 O68 71.4(6) . . ?
O62 V18 V5 109.0(5) . . ?
O62 V18 O13 105.9(6) . . ?
O62 V18 O33 93.6(7) . 2_676 ?
O62 V18 O50 98.7(6) . . ?
O62 V18 O68 168.8(6) . . ?
O62 V18 O96 100.7(7) . . ?
O68 V18 V5 81.8(4) . . ?
O96 V18 V5 37.8(4) . . ?
O96 V18 O13 75.3(6) . . ?
O96 V18 O33 162.2(6) . 2_676 ?
O96 V18 O50 97.5(5) . . ?
O96 V18 O68 86.1(6) . . ?
O1 V19 V2 82.5(4) . . ?
O20 V19 V2 37.7(4) . . ?
O20 V19 O1 85.6(5) . . ?
O20 V19 O31 162.4(6) . . ?
O20 V19 O53 96.3(6) . . ?
O20 V19 O75 76.3(6) . . ?
O31 V19 V2 127.9(4) . . ?
O31 V19 O1 81.4(5) . . ?
O53 V19 V2 129.1(4) . . ?
O53 V19 O1 70.8(6) . . ?
O53 V19 O31 90.7(6) . . ?
O53 V19 O75 155.5(6) . . ?
O75 V19 V2 38.7(4) . . ?
O75 V19 O1 85.3(5) . . ?
O75 V19 O31 90.7(6) . . ?
O77 V19 V2 107.7(5) . . ?
O77 V19 O1 169.4(7) . . ?
O77 V19 O20 100.8(6) . . ?
O77 V19 O31 93.9(6) . . ?
O77 V19 O53 99.9(6) . . ?
O77 V19 O75 104.3(6) . . ?
O11 V20 V9 127.9(4) . . ?
O11 V20 O32 71.2(6) . . ?
O11 V20 O56 155.2(6) . . ?
O11 V20 O94 91.2(5) . 2_676 ?
O32 V20 V9 80.2(4) . . ?
O56 V20 V9 38.4(5) . . ?
O56 V20 O32 84.6(5) . . ?
O56 V20 O94 90.4(6) . 2_676 ?
O85 V20 V9 107.5(5) . . ?
O85 V20 O11 101.6(6) . . ?
O85 V20 O32 171.9(7) . . ?
O85 V20 O56 102.9(6) . . ?
O85 V20 O93 101.7(7) . . ?
O85 V20 O94 95.7(7) . 2_676 ?
O93 V20 V9 38.6(4) . . ?
O93 V20 O11 94.2(6) . . ?
O93 V20 O32 82.8(6) . . ?
O93 V20 O56 76.9(6) . . ?
O93 V20 O94 160.4(6) . 2_676 ?
O94 V20 V9 126.6(4) 2_676 . ?
O94 V20 O32 81.0(5) 2_676 . ?
O28 V21 V24 81.0(4) . . ?
O42 V21 V24 128.7(4) . . ?
O42 V21 O28 71.9(6) . . ?
O42 V21 O51 91.3(5) . . ?
O42 V21 O52 94.9(6) . . ?
O42 V21 O76 155.9(6) . . ?
O51 V21 V24 127.5(4) . . ?
O51 V21 O28 82.2(5) . . ?
O52 V21 V24 38.3(4) . . ?
O52 V21 O28 83.8(5) . . ?
O52 V21 O51 162.0(5) . . ?
O76 V21 V24 38.2(4) . . ?
O76 V21 O28 84.8(5) . . ?
O76 V21 O51 91.1(5) . . ?
O76 V21 O52 76.4(6) . . ?
O81 V21 V24 107.5(5) . . ?
O81 V21 O28 171.1(6) . . ?
O81 V21 O42 100.2(7) . . ?
O81 V21 O51 94.2(6) . . ?
O81 V21 O52 101.2(6) . . ?
O81 V21 O76 103.5(6) . . ?
O5 V22 V23 104.6(5) . . ?
O5 V22 O34 94.6(7) . . ?
O5 V22 O40 171.8(7) . . ?
O5 V22 O63 101.9(7) . . ?
O5 V22 O72 100.8(7) . . ?
O5 V22 O82 98.9(7) . . ?
O34 V22 V23 128.1(4) . . ?
O34 V22 O40 82.6(5) . . ?
O40 V22 V23 83.1(4) . . ?
O63 V22 V23 130.5(4) . . ?
O63 V22 O34 89.8(6) . . ?
O63 V22 O40 70.4(6) . . ?
O63 V22 O72 156.9(6) . . ?
O63 V22 O82 98.1(6) . . ?
O72 V22 V23 37.5(4) . . ?
O72 V22 O34 92.2(6) . . ?
O72 V22 O40 87.1(6) . . ?
O72 V22 O82 74.5(7) . . ?
O82 V22 V23 37.1(4) . . ?
O82 V22 O34 162.5(6) . . ?
O82 V22 O40 85.4(6) . . ?
O29 V23 V22 131.3(4) . . ?
O29 V23 O35 91.6(5) . . ?
O29 V23 O88 74.0(6) . . ?
O35 V23 V22 127.0(4) . . ?
O35 V23 O88 82.8(5) . . ?
O61 V23 V22 105.1(6) . . ?
O61 V23 O29 98.6(8) . . ?
O61 V23 O35 95.3(7) . . ?
O61 V23 O72 101.1(7) . . ?
O61 V23 O82 99.2(7) . . ?
O61 V23 O88 172.3(8) . . ?
O72 V23 V22 37.6(4) . . ?
O72 V23 O29 159.8(7) . . ?
O72 V23 O35 91.0(6) . . ?
O72 V23 O88 86.4(6) . . ?
O82 V23 V22 38.1(5) . . ?
O82 V23 O29 96.9(6) . . ?
O82 V23 O35 161.9(7) . . ?
O82 V23 O72 75.6(6) . . ?
O82 V23 O88 84.2(6) . . ?
O88 V23 V22 81.9(4) . . ?
O1 V24 V21 83.0(4) . . ?
O26 V24 V21 107.2(5) . . ?
O26 V24 O1 169.8(6) . . ?
O26 V24 O39 95.6(6) . . ?
O26 V24 O52 101.3(6) . . ?
O26 V24 O53 100.1(6) . . ?
O26 V24 O76 102.8(6) . . ?
O39 V24 V21 126.0(4) . . ?
O39 V24 O1 78.9(5) . . ?
O52 V24 V21 38.3(4) . . ?
O52 V24 O1 85.8(5) . . ?
O52 V24 O39 160.1(5) . . ?
O52 V24 O53 95.4(6) . . ?
O53 V24 V21 129.3(4) . . ?
O53 V24 O1 71.7(6) . . ?
O53 V24 O39 91.9(5) . . ?
O76 V24 V21 38.2(4) . . ?
O76 V24 O1 85.9(5) . . ?
O76 V24 O39 89.8(6) . . ?
O76 V24 O52 76.4(6) . . ?
O76 V24 O53 156.8(6) . . ?
O32 S1 O4 107.3(11) . . ?
O32 S1 O48 110.7(10) . . ?
O32 S1 O68 109.0(9) . . ?
O48 S1 O4 112.3(10) . . ?
O48 S1 O68 109.9(10) . . ?
O68 S1 O4 107.6(10) . . ?
O12 S2 O17 109.6(9) . . ?
O12 S2 O24 109.1(9) . . ?
O16 S2 O12 112.5(9) . . ?
O16 S2 O17 108.0(10) . . ?
O16 S2 O24 108.0(9) . . ?
O24 S2 O17 109.5(9) . . ?
O3 S3 O40 107.6(10) . . ?
O3 S3 O88 108.3(11) . . ?
O3 S3 O100 108.4(10) . . ?
O88 S3 O40 110.6(10) . . ?
O88 S3 O100 111.9(11) . . ?
O100 S3 O40 109.9(9) . . ?
O1 S4 O22 104.7(9) . . ?
O1 S4 O44 110.7(9) . . ?
O28 S4 O1 108.2(9) . . ?
O28 S4 O22 109.6(10) . . ?
O28 S4 O44 111.2(9) . . ?
O44 S4 O22 112.2(10) . . ?
V24 O1 V19 95.4(6) . . ?
S4 O1 V19 129.6(9) . . ?
S4 O1 V24 132.1(9) . . ?
V17 O2 V14 104.9(8) . . ?
C111 O2 V14 123.2(13) . . ?
C111 O2 V17 132.0(13) . . ?
V9 O6 V5 113.7(8) . . ?
C151 O6 V5 121.5(14) . . ?
C151 O6 V9 124.1(13) . . ?
V10 O7 V11 102.4(7) . . ?
C19 O7 V10 129.1(12) . . ?
C19 O7 V11 128.1(13) . . ?
V1 O8 V15 102.2(7) . . ?
C109 O8 V1 128.9(11) . . ?
C109 O8 V15 127.0(12) . . ?
C145 O9 V8 130.4(10) . . ?
C98 O10 V17 133.5(11) . . ?
V6 O11 V20 116.6(7) . . ?
C127 O11 V6 122.6(12) . . ?
C127 O11 V20 120.1(12) . . ?
V15 O12 V16 95.3(6) . . ?
S2 O12 V15 132.7(8) . . ?
S2 O12 V16 129.8(9) . . ?
V5 O13 V18 103.1(7) . . ?
C77 O13 V5 132.8(12) . . ?
C77 O13 V18 124.0(13) . . ?
C107 O15 V14 131.6(11) . 2_676 ?
V17 O16 V13 94.4(6) . . ?
S2 O16 V13 129.6(8) . . ?
S2 O16 V17 134.1(8) . . ?
V19 O20 V2 104.9(7) . . ?
C99 O20 V2 124.3(13) . . ?
C99 O20 V19 127.2(12) . . ?
V3 O23 V4 104.1(7) . . ?
C81 O23 V3 125.8(13) . . ?
C81 O23 V4 127.5(13) . . ?
V14 O24 V1 96.3(6) . . ?
S2 O24 V1 130.8(8) . . ?
S2 O24 V14 131.6(8) . . ?
V6 O25 V7 104.6(8) . . ?
C25 O25 V6 131.3(14) . . ?
C25 O25 V7 123.6(13) . . ?
V13 O27 V17 112.0(7) . . ?
C157 O27 V13 120.6(11) . . ?
C157 O27 V17 120.8(11) . . ?
V12 O28 V21 94.4(6) . . ?
S4 O28 V12 130.3(9) . . ?
S4 O28 V21 133.5(8) . . ?
V23 O29 V3 113.4(8) . . ?
C9 O29 V3 117.0(12) . . ?
C9 O29 V23 128.3(13) . . ?
C54 O30 V6 131.5(11) . 2_676 ?
C7 O31 V19 129.4(10) . . ?
V6 O32 V20 92.9(6) . . ?
S1 O32 V6 133.0(9) . . ?
S1 O32 V20 132.1(9) . . ?
C12 O33 V18 131.9(11) . 2_676 ?
C82 O34 V22 131.7(11) . . ?
C27 O35 V23 129.5(10) . . ?
V12 O36 V8 103.2(7) . . ?
C167 O36 V8 117.7(13) . . ?
C167 O36 V12 127.0(12) . . ?
C165 O38 V4 134.0(10) . 2_676 ?
C7 O39 V24 131.3(11) . . ?
V10 O40 V22 97.3(7) . . ?
S3 O40 V10 130.8(9) . . ?
S3 O40 V22 129.6(9) . . ?
V6 O41 V7 102.8(7) . . ?
C153 O41 V6 124.5(13) . . ?
C153 O41 V7 121.8(12) . . ?
V21 O42 V12 115.5(7) . . ?
C39 O42 V12 119.1(13) . . ?
C39 O42 V21 123.4(12) . . ?
V8 O44 V2 96.6(7) . . ?
S4 O44 V2 131.5(9) . . ?
S4 O44 V8 130.2(9) . . ?
V4 O45 V3 107.5(8) . . ?
C2 O45 V3 123.5(14) . . ?
C2 O45 V4 129.0(14) . . ?
C82 O46 V10 128.1(11) . . ?
V5 O48 V9 96.1(7) . . ?
S1 O48 V5 132.6(9) . . ?
S1 O48 V9 130.1(9) . . ?
V4 O49 V11 114.8(7) . . ?
C163 O49 V4 122.2(13) . . ?
C163 O49 V11 121.5(14) . . ?
V7 O50 V18 114.0(7) . . ?
C155 O50 V7 122.8(12) . . ?
C155 O50 V18 120.9(13) . . ?
C55 O51 V21 131.0(10) . . ?
V21 O52 V24 103.4(7) . . ?
C17 O52 V21 127.0(12) . . ?
C17 O52 V24 123.3(12) . . ?
V19 O53 V24 115.7(7) . . ?
C112 O53 V19 119.1(12) . . ?
C112 O53 V24 123.3(12) . . ?
V16 O54 V15 113.2(7) . . ?
C149 O54 V15 118.8(13) . . ?
C149 O54 V16 119.6(12) . . ?
C55 O55 V12 134.1(10) . . ?
V9 O56 V20 102.3(7) . . ?
C113 O56 V9 132.7(13) . . ?
C113 O56 V20 123.8(14) . . ?
C137 O57 V15 131.5(10) . . ?
C137 O59 V16 128.3(10) . . ?
C96 O60 V5 133.5(10) . . ?
V22 O63 V10 116.0(8) . . ?
C166 O63 V10 120.5(13) . . ?
C166 O63 V22 122.4(13) . . ?
V2 O65 V8 115.6(7) . . ?
C140 O65 V2 122.2(12) . . ?
C140 O65 V8 119.1(12) . . ?
C27 O67 V3 131.3(10) . . ?
V7 O68 V18 94.8(6) . . ?
S1 O68 V7 132.8(9) . . ?
S1 O68 V18 130.0(9) . . ?
C145 O69 V2 131.4(10) . . ?
V23 O72 V22 104.9(7) . . ?
C3 O72 V22 127.9(13) . . ?
C3 O72 V23 127.2(13) . . ?
C96 O74 V9 128.6(10) . . ?
V2 O75 V19 101.9(6) . . ?
C138 O75 V2 130.2(11) . . ?
C138 O75 V19 121.7(12) . . ?
V24 O76 V21 103.7(7) . . ?
C63 O76 V21 128.4(12) . . ?
C63 O76 V24 127.9(12) . . ?
C165 O78 V11 130.2(11) . 2_676 ?
C98 O80 V13 129.5(10) . . ?
V23 O82 V22 104.8(7) . . ?
C161 O82 V22 120.2(13) . . ?
C161 O82 V23 132.1(14) . . ?
V8 O83 V12 103.8(7) . . ?
C79 O83 V8 126.6(12) . . ?
C79 O83 V12 125.9(13) . . ?
V13 O84 V16 101.8(7) . . ?
C49 O84 V13 128.0(12) . . ?
C49 O84 V16 122.1(12) . . ?
V10 O86 V11 101.2(7) . . ?
C84 O86 V10 126.5(12) . . ?
C84 O86 V11 126.1(12) . . ?
C107 O87 V1 130.6(10) . 2_676 ?
V23 O88 V3 95.2(7) . . ?
S3 O88 V3 130.4(10) . . ?
S3 O88 V23 132.5(9) . . ?
V16 O89 V13 104.3(7) . . ?
C75 O89 V13 123.1(12) . . ?
C75 O89 V16 128.9(12) . . ?
V14 O90 V1 115.2(7) . . ?
C5 O90 V1 119.3(12) . . ?
C5 O90 V14 123.1(12) . . ?
C12 O91 V7 130.4(11) . 2_676 ?
V15 O92 V1 102.7(7) . . ?
C68 O92 V1 126.2(11) . . ?
C68 O92 V15 128.9(11) . . ?
V20 O93 V9 103.9(7) . . ?
C95 O93 V9 129.2(14) . . ?
C95 O93 V20 125.6(13) . . ?
C54 O94 V20 130.3(10) . 2_676 ?
V18 O96 V5 105.1(7) . . ?
C159 O96 V5 122.2(12) . . ?
C159 O96 V18 130.4(12) . . ?
V14 O99 V17 104.4(8) . . ?
C147 O99 V14 128.8(13) . . ?
C147 O99 V17 126.6(12) . . ?
V11 O100 V4 95.5(7) . . ?
S3 O100 V4 130.0(10) . . ?
S3 O100 V11 132.2(9) . . ?
C1 N1 C10 120.0 . . ?
N1 C1 C114 116.4(15) . . ?
C4 C1 N1 120.0 . . ?
C4 C1 C114 123.5(15) . . ?
C1 C4 H4 120.0 . . ?
C6 C4 C1 120.0 . . ?
C6 C4 H4 120.0 . . ?
C4 C6 C8 120.0 . . ?
C4 C6 C129 118.0(15) . . ?
C8 C6 C129 121.7(15) . . ?
C6 C8 H8 120.0 . . ?
C10 C8 C6 120.0 . . ?
C10 C8 H8 120.0 . . ?
N1 C10 C31 119.3(15) . . ?
C8 C10 N1 120.0 . . ?
C8 C10 C31 120.5(15) . . ?
C44 N2 C52 120.0 . . ?
N2 C44 C46 120.0 . . ?
N2 C44 C101 115.6(14) . . ?
C46 C44 C101 124.4(14) . . ?
C44 C46 H46 120.0 . . ?
C48 C46 C44 120.0 . . ?
C48 C46 H46 120.0 . . ?
C46 C48 C50 120.0 . . ?
C46 C48 C69 120.4(14) . . ?
C50 C48 C69 119.5(14) . . ?
C48 C50 H50 120.0 . . ?
C48 C50 C52 120.0 . . ?
C52 C50 H50 120.0 . . ?
N2 C52 C59 114.2(15) . . ?
C50 C52 N2 120.0 . . ?
C50 C52 C59 125.7(15) . . ?
C34 N3 C42 120.0 . . ?
N3 C34 C160 113.2(14) . . ?
C36 C34 N3 120.0 . . ?
C36 C34 C160 126.7(14) . . ?
C34 C36 H36 120.0 . . ?
C38 C36 C34 120.0 . . ?
C38 C36 H36 120.0 . . ?
C36 C38 C23 114.6(15) . . ?
C40 C38 C36 120.0 . . ?
C40 C38 C23 125.4(15) . . ?
C38 C40 H40 120.0 . . ?
C42 C40 C38 120.0 . . ?
C42 C40 H40 120.0 . . ?
N3 C42 C104 119.9(14) . . ?
C40 C42 N3 120.0 . . ?
C40 C42 C104 119.8(14) . . ?
C14 N4 C22 120.0 . . ?
N4 C14 C16 120.0 . . ?
N4 C14 C130 116.7(14) . . ?
C16 C14 C130 123.2(14) . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C18 120.0 . . ?
C18 C16 H16 120.0 . . ?
C16 C18 C89 121.0(15) . . ?
C20 C18 C16 120.0 . . ?
C20 C18 C89 118.9(15) . . ?
C18 C20 H20 120.0 . . ?
C22 C20 C18 120.0 . . ?
C22 C20 H20 120.0 . . ?
N4 C22 C62 112.9(14) . . ?
C20 C22 N4 120.0 . . ?
C20 C22 C62 127.1(14) . . ?
C86 N5 C94 120.0 . . ?
N5 C86 C73 112.9(15) . . ?
C88 C86 N5 120.0 . . ?
C88 C86 C73 127.1(15) . . ?
C86 C88 H88 120.0 . . ?
C90 C88 C86 120.0 . . ?
C90 C88 H88 120.0 . . ?
C88 C90 C92 120.0 . . ?
C88 C90 C33 118.2(15) . . ?
C92 C90 C33 121.8(15) . . ?
C90 C92 H92 120.0 . . ?
C94 C92 C90 120.0 . . ?
C94 C92 H92 120.0 . . ?
N5 C94 C43 114.6(15) . . ?
C92 C94 N5 120.0 . . ?
C92 C94 C43 125.4(15) . . ?
C24 N6 C32 120.0 . . ?
N6 C24 C148 112.8(14) . . ?
C26 C24 N6 120.0 . . ?
C26 C24 C148 127.1(14) . . ?
C24 C26 H26 120.0 . . ?
C24 C26 C28 120.0 . . ?
C28 C26 H26 120.0 . . ?
C26 C28 C141 119.6(14) . . ?
C30 C28 C26 120.0 . . ?
C30 C28 C141 120.4(14) . . ?
C28 C30 H30 120.0 . . ?
C28 C30 C32 120.0 . . ?
C32 C30 H30 120.0 . . ?
N6 C32 C76 115.6(14) . . ?
C30 C32 N6 120.0 . . ?
C30 C32 C76 124.4(14) . . ?
O45 C2 H2A 109.5 . . ?
O45 C2 H2B 109.5 . . ?
O45 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O72 C3 H3A 109.5 . . ?
O72 C3 H3B 109.5 . . ?
O72 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O90 C5 H5A 109.5 . . ?
O90 C5 H5B 109.5 . . ?
O90 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O31 C7 C154 114.2(15) . . ?
O39 C7 O31 130.2(14) . . ?
O39 C7 C154 115.6(15) . . ?
O29 C9 H9A 109.5 . . ?
O29 C9 H9B 109.5 . . ?
O29 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O33 C12 O91 128.7(14) . . ?
O33 C12 C56 117.3(16) . . ?
O91 C12 C56 113.8(15) . . ?
C121 C15 H15 120.0 . . ?
C121 C15 C125 120.0 . . ?
C125 C15 H15 120.0 . . ?
C15 C121 C61 120.0 . . ?
C15 C121 C54 121.9(15) . . ?
C61 C121 C54 118.1(15) . . ?
C121 C61 H61 120.0 . . ?
C123 C61 C121 120.0 . . ?
C123 C61 H61 120.0 . . ?
C61 C123 H123 120.0 . . ?
C61 C123 C31 120.0 . . ?
C31 C123 H123 120.0 . . ?
C123 C31 C10 115.8(15) . . ?
C125 C31 C10 124.2(15) . . ?
C125 C31 C123 120.0 . . ?
C15 C125 H125 120.0 . . ?
C31 C125 C15 120.0 . . ?
C31 C125 H125 120.0 . . ?
O52 C17 H17A 109.5 . . ?
O52 C17 H17B 109.5 . . ?
O52 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O25 C25 H25A 109.5 . . ?
O25 C25 H25B 109.5 . . ?
O25 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O35 C27 O67 129.6(13) . . ?
O35 C27 C13 118.4(15) . . ?
O67 C27 C13 112.0(14) . . ?
C135 C37 H37 120.0 . . ?
C135 C37 C73 120.0 . . ?
C73 C37 H37 120.0 . . ?
C37 C135 H135 120.0 . . ?
C97 C135 C37 120.0 . . ?
C97 C135 H135 120.0 . . ?
C135 C97 C83 120.0 . . ?
C135 C97 C165 116.7(15) . . ?
C83 C97 C165 123.3(15) . . ?
C97 C83 H83 120.0 . . ?
C97 C83 C41 120.0 . . ?
C41 C83 H83 120.0 . . ?
C83 C41 H41 120.0 . . ?
C83 C41 C73 120.0 . . ?
C73 C41 H41 120.0 . . ?
C37 C73 C86 126.1(15) . . ?
C41 C73 C86 113.7(15) . . ?
C41 C73 C37 120.0 . . ?
O42 C39 H39A 109.5 . . ?
O42 C39 H39B 109.5 . . ?
O42 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O84 C49 H49A 109.5 . . ?
O84 C49 H49B 109.5 . . ?
O84 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O30 C54 O94 128.6(13) . . ?
O30 C54 C121 119.3(16) . . ?
O94 C54 C121 111.7(15) . . ?
O51 C55 C120 113.4(14) . . ?
O55 C55 O51 126.1(13) . . ?
O55 C55 C120 120.4(15) . . ?
C58 C56 C12 118.6(15) . . ?
C58 C56 C66 120.0 . . ?
C66 C56 C12 121.4(15) . . ?
C56 C58 H58 120.0 . . ?
C60 C58 C56 120.0 . . ?
C60 C58 H58 120.0 . . ?
C58 C60 H60 120.0 . . ?
C58 C60 C62 120.0 . . ?
C62 C60 H60 120.0 . . ?
C60 C62 C22 122.6(15) . . ?
C64 C62 C22 117.4(15) . . ?
C64 C62 C60 120.0 . . ?
C62 C64 H64 120.0 . . ?
C62 C64 C66 120.0 . . ?
C66 C64 H64 120.0 . . ?
C56 C66 H66 120.0 . . ?
C64 C66 C56 120.0 . . ?
C64 C66 H66 120.0 . . ?
C115 C57 H57 120.0 . . ?
C115 C57 C119 120.0 . . ?
C119 C57 H57 120.0 . . ?
C57 C115 C29 120.0 . . ?
C57 C115 C96 119.1(14) . . ?
C29 C115 C96 120.9(14) . . ?
C115 C29 H29 120.0 . . ?
C117 C29 C115 120.0 . . ?
C117 C29 H29 120.0 . . ?
C29 C117 H117 120.0 . . ?
C29 C117 C59 120.0 . . ?
C59 C117 H117 120.0 . . ?
C117 C59 C52 123.5(15) . . ?
C117 C59 C119 120.0 . . ?
C119 C59 C52 116.5(15) . . ?
C57 C119 H119 120.0 . . ?
C59 C119 C57 120.0 . . ?
C59 C119 H119 120.0 . . ?
O76 C63 H63A 109.5 . . ?
O76 C63 H63B 109.5 . . ?
O76 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O92 C68 H68A 109.5 . . ?
O92 C68 H68B 109.5 . . ?
O92 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C139 C69 C48 119.5(14) . . ?
C139 C69 C143 120.0 . . ?
C143 C69 C48 120.4(14) . . ?
C69 C139 H139 120.0 . . ?
C69 C139 C35 120.0 . . ?
C35 C139 H139 120.0 . . ?
C139 C35 H35 120.0 . . ?
C141 C35 C139 120.0 . . ?
C141 C35 H35 120.0 . . ?
C35 C141 C28 118.5(14) . . ?
C71 C141 C28 120.9(14) . . ?
C71 C141 C35 120.0 . . ?
C141 C71 H71 120.0 . . ?
C143 C71 C141 120.0 . . ?
C143 C71 H71 120.0 . . ?
C69 C143 H143 120.0 . . ?
C71 C143 C69 120.0 . . ?
C71 C143 H143 120.0 . . ?
C72 C70 C80 120.0 . . ?
C72 C70 C145 120.0(13) . . ?
C80 C70 C145 120.0(13) . . ?
C70 C72 H72 120.0 . . ?
C74 C72 C70 120.0 . . ?
C74 C72 H72 120.0 . . ?
C72 C74 H74 120.0 . . ?
C76 C74 C72 120.0 . . ?
C76 C74 H74 120.0 . . ?
C74 C76 C32 121.3(13) . . ?
C74 C76 C78 120.0 . . ?
C78 C76 C32 118.6(13) . . ?
C76 C78 H78 120.0 . . ?
C80 C78 C76 120.0 . . ?
C80 C78 H78 120.0 . . ?
C70 C80 H80 120.0 . . ?
C78 C80 C70 120.0 . . ?
C78 C80 H80 120.0 . . ?
O89 C75 H75A 109.5 . . ?
O89 C75 H75B 109.5 . . ?
O89 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O13 C77 H77A 109.5 . . ?
O13 C77 H77B 109.5 . . ?
O13 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O83 C79 H79A 109.5 . . ?
O83 C79 H79B 109.5 . . ?
O83 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O23 C81 H81A 109.5 . . ?
O23 C81 H81B 109.5 . . ?
O23 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O34 C82 C110 118.2(16) . . ?
O46 C82 O34 130.3(14) . . ?
O46 C82 C110 111.5(15) . . ?
O86 C84 H84A 109.5 . . ?
O86 C84 H84B 109.5 . . ?
O86 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C45 C89 C18 120.4(15) . . ?
C45 C89 C47 120.0 . . ?
C47 C89 C18 119.2(15) . . ?
C89 C45 H45 120.0 . . ?
C89 C45 C91 120.0 . . ?
C91 C45 H45 120.0 . . ?
C45 C91 H91 120.0 . . ?
C23 C91 C45 120.0 . . ?
C23 C91 H91 120.0 . . ?
C91 C23 C38 115.6(15) . . ?
C93 C23 C38 124.4(15) . . ?
C93 C23 C91 120.0 . . ?
C23 C93 H93 120.0 . . ?
C47 C93 C23 120.0 . . ?
C47 C93 H93 120.0 . . ?
C89 C47 H47 120.0 . . ?
C93 C47 C89 120.0 . . ?
C93 C47 H47 120.0 . . ?
O93 C95 H95A 109.5 . . ?
O93 C95 H95B 109.5 . . ?
O93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O60 C96 O74 128.7(13) . . ?
O60 C96 C115 117.4(15) . . ?
O74 C96 C115 113.8(14) . . ?
O10 C98 O80 128.1(13) . . ?
O10 C98 C168 118.7(15) . . ?
O80 C98 C168 113.2(14) . . ?
O20 C99 H99A 109.5 . . ?
O20 C99 H99B 109.5 . . ?
O20 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C102 C100 H100 120.0 . . ?
C102 C100 C110 120.0 . . ?
C110 C100 H100 120.0 . . ?
C100 C102 H102 120.0 . . ?
C100 C102 C104 120.0 . . ?
C104 C102 H102 120.0 . . ?
C102 C104 C42 120.6(16) . . ?
C106 C104 C42 119.0(16) . . ?
C106 C104 C102 120.0 . . ?
C104 C106 H106 120.0 . . ?
C108 C106 C104 120.0 . . ?
C108 C106 H106 120.0 . . ?
C106 C108 H108 120.0 . . ?
C106 C108 C110 120.0 . . ?
C110 C108 H108 120.0 . . ?
C100 C110 C82 117.0(16) . . ?
C108 C110 C82 122.9(16) . . ?
C108 C110 C100 120.0 . . ?
C51 C101 C44 121.5(14) . . ?
C51 C101 C53 120.0 . . ?
C53 C101 C44 118.5(14) . . ?
C101 C51 H51 120.0 . . ?
C103 C51 C101 120.0 . . ?
C103 C51 H51 120.0 . . ?
C51 C103 H103 120.0 . . ?
C51 C103 C13 120.0 . . ?
C13 C103 H103 120.0 . . ?
C103 C13 C27 121.7(14) . . ?
C105 C13 C27 118.0(14) . . ?
C105 C13 C103 120.0 . . ?
C13 C105 H105 120.0 . . ?
C53 C105 C13 120.0 . . ?
C53 C105 H105 120.0 . . ?
C101 C53 H53 120.0 . . ?
C105 C53 C101 120.0 . . ?
C105 C53 H53 120.0 . . ?
O15 C107 O87 129.1(14) . . ?
O15 C107 C136 118.4(15) . . ?
O87 C107 C136 112.4(15) . . ?
O8 C109 H10A 109.5 . . ?
O8 C109 H10B 109.5 . . ?
O8 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
O2 C111 H11A 109.5 . . ?
O2 C111 H11B 109.5 . . ?
O2 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O53 C112 H11D 109.5 . . ?
O53 C112 H11E 109.5 . . ?
O53 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O56 C113 H11G 109.5 . . ?
O56 C113 H11H 109.5 . . ?
O56 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C116 C114 C1 119.5(14) . . ?
C116 C114 C124 120.0 . . ?
C124 C114 C1 120.4(14) . . ?
C114 C116 H116 120.0 . . ?
C118 C116 C114 120.0 . . ?
C118 C116 H116 120.0 . . ?
C116 C118 H118 120.0 . . ?
C116 C118 C120 120.0 . . ?
C120 C118 H118 120.0 . . ?
C118 C120 C55 123.4(14) . . ?
C122 C120 C55 116.6(14) . . ?
C122 C120 C118 120.0 . . ?
C120 C122 H122 120.0 . . ?
C124 C122 C120 120.0 . . ?
C124 C122 H122 120.0 . . ?
C114 C124 H124 120.0 . . ?
C122 C124 C114 120.0 . . ?
C122 C124 H124 120.0 . . ?
C128 C126 H126 120.0 . . ?
C128 C126 C136 120.0 . . ?
C136 C126 H126 120.0 . . ?
C126 C128 H128 120.0 . . ?
C126 C128 C130 120.0 . . ?
C130 C128 H128 120.0 . . ?
C128 C130 C14 116.2(15) . . ?
C132 C130 C14 123.7(15) . . ?
C132 C130 C128 120.0 . . ?
C130 C132 H132 120.0 . . ?
C130 C132 C134 120.0 . . ?
C134 C132 H132 120.0 . . ?
C132 C134 H134 120.0 . . ?
C136 C134 C132 120.0 . . ?
C136 C134 H134 120.0 . . ?
C126 C136 C107 120.1(15) . . ?
C134 C136 C107 119.9(15) . . ?
C134 C136 C126 120.0 . . ?
O11 C127 H12A 109.5 . . ?
O11 C127 H12B 109.3 . . ?
O11 C127 H12C 109.6 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C65 C129 C6 118.1(14) . . ?
C65 C129 C67 120.0 . . ?
C67 C129 C6 121.1(14) . . ?
C129 C65 H65 120.0 . . ?
C131 C65 C129 120.0 . . ?
C131 C65 H65 120.0 . . ?
C65 C131 H131 120.0 . . ?
C65 C131 C33 120.0 . . ?
C33 C131 H131 120.0 . . ?
C131 C33 C90 116.8(15) . . ?
C131 C33 C133 120.0 . . ?
C133 C33 C90 123.1(14) . . ?
C33 C133 H133 120.0 . . ?
C33 C133 C67 120.0 . . ?
C67 C133 H133 120.0 . . ?
C129 C67 H67 120.0 . . ?
C133 C67 C129 120.0 . . ?
C133 C67 H67 120.0 . . ?
O57 C137 O59 130.3(12) . . ?
O57 C137 C142 113.9(13) . . ?
O59 C137 C142 115.6(14) . . ?
O75 C138 H13A 109.5 . . ?
O75 C138 H13B 109.5 . . ?
O75 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
O65 C140 H14A 109.5 . . ?
O65 C140 H14B 109.5 . . ?
O65 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C144 C142 C137 120.1(13) . . ?
C144 C142 C152 120.0 . . ?
C152 C142 C137 119.9(13) . . ?
C142 C144 H144 120.0 . . ?
C146 C144 C142 120.0 . . ?
C146 C144 H144 120.0 . . ?
C144 C146 H146 120.0 . . ?
C144 C146 C148 120.0 . . ?
C148 C146 H146 120.0 . . ?
C146 C148 C24 116.7(13) . . ?
C150 C148 C24 123.3(13) . . ?
C150 C148 C146 120.0 . . ?
C148 C150 H150 120.0 . . ?
C152 C150 C148 120.0 . . ?
C152 C150 H150 120.0 . . ?
C142 C152 H152 120.0 . . ?
C150 C152 C142 120.0 . . ?
C150 C152 H152 120.0 . . ?
O9 C145 O69 128.2(12) . . ?
O9 C145 C70 116.5(14) . . ?
O69 C145 C70 115.2(13) . . ?
O99 C147 H14D 109.5 . . ?
O99 C147 H14E 109.5 . . ?
O99 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
O54 C149 H14G 109.5 . . ?
O54 C149 H14H 109.5 . . ?
O54 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
O6 C151 H15A 109.5 . . ?
O6 C151 H15B 109.5 . . ?
O6 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
O41 C153 H15D 109.5 . . ?
O41 C153 H15E 109.5 . . ?
O41 C153 H15F 109.5 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C156 C154 C7 117.5(15) . . ?
C156 C154 C164 120.0 . . ?
C164 C154 C7 122.4(15) . . ?
C154 C156 H156 120.0 . . ?
C158 C156 C154 120.0 . . ?
C158 C156 H156 120.0 . . ?
C156 C158 H158 120.0 . . ?
C160 C158 C156 120.0 . . ?
C160 C158 H158 120.0 . . ?
C158 C160 C34 116.0(16) . . ?
C158 C160 C162 120.0 . . ?
C162 C160 C34 124.0(16) . . ?
C160 C162 H162 120.0 . . ?
C164 C162 C160 120.0 . . ?
C164 C162 H162 120.0 . . ?
C154 C164 H164 120.0 . . ?
C162 C164 C154 120.0 . . ?
C162 C164 H164 120.0 . . ?
O50 C155 H15G 109.5 . . ?
O50 C155 H15H 109.5 . . ?
O50 C155 H15I 109.5 . . ?
H15G C155 H15H 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
O27 C157 H15J 109.5 . . ?
O27 C157 H15K 109.5 . . ?
O27 C157 H15L 109.5 . . ?
H15J C157 H15K 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
O96 C159 H15M 109.5 . . ?
O96 C159 H15N 109.5 . . ?
O96 C159 H15O 109.5 . . ?
H15M C159 H15N 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
O82 C161 H16A 109.5 . . ?
O82 C161 H16B 109.5 . . ?
O82 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
O49 C163 H16D 109.5 . . ?
O49 C163 H16E 109.5 . . ?
O49 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
O38 C165 O78 127.1(14) . . ?
O38 C165 C97 111.7(14) . . ?
O78 C165 C97 120.9(16) . . ?
O63 C166 H16G 109.5 . . ?
O63 C166 H16H 109.5 . . ?
O63 C166 H16I 109.5 . . ?
H16G C166 H16H 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
O36 C167 H16J 109.5 . . ?
O36 C167 H16K 109.5 . . ?
O36 C167 H16L 109.5 . . ?
H16J C167 H16K 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C21 C168 C98 117.7(14) . . ?
C21 C168 C11 120.0 . . ?
C11 C168 C98 122.0(14) . . ?
C168 C21 H21 120.0 . . ?
C85 C21 C168 120.0 . . ?
C85 C21 H21 120.0 . . ?
C21 C85 H85 120.0 . . ?
C21 C85 C43 120.0 . . ?
C43 C85 H85 120.0 . . ?
C85 C43 C94 121.4(14) . . ?
C87 C43 C94 118.6(14) . . ?
C87 C43 C85 120.0 . . ?
C43 C87 H87 120.0 . . ?
C43 C87 C11 120.0 . . ?
C11 C87 H87 120.0 . . ?
C168 C11 H11 120.0 . . ?
C87 C11 C168 120.0 . . ?
C87 C11 H11 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O87 C107 O15 -5(4) 2_676 . . . ?
V1 O87 C107 C136 177.2(11) 2_676 . . . ?
V2 O69 C145 O9 8(4) . . . . ?
V2 O69 C145 C70 -176.4(10) . . . . ?
V3 O67 C27 O35 -7(4) . . . . ?
V3 O67 C27 C13 175.4(11) . . . . ?
V4 O38 C165 O78 7(4) 2_676 . . . ?
V4 O38 C165 C97 -178.8(10) 2_676 . . . ?
V5 O60 C96 O74 -2(4) . . . . ?
V5 O60 C96 C115 -177.8(11) . . . . ?
V6 O30 C54 O94 5(4) 2_676 . . . ?
V6 O30 C54 C121 177.8(11) 2_676 . . . ?
V7 O91 C12 O33 2(4) 2_676 . . . ?
V7 O91 C12 C56 -173.8(11) 2_676 . . . ?
V8 O9 C145 O69 -11(4) . . . . ?
V8 O9 C145 C70 172.6(10) . . . . ?
V9 O74 C96 O60 2(4) . . . . ?
V9 O74 C96 C115 177.7(10) . . . . ?
V10 O46 C82 O34 -1(4) . . . . ?
V10 O46 C82 C110 -179.8(10) . . . . ?
V11 O78 C165 O38 -5(4) 2_676 . . . ?
V11 O78 C165 C97 -178.6(11) 2_676 . . . ?
V12 O55 C55 O51 -2(4) . . . . ?
V12 O55 C55 C120 175.7(10) . . . . ?
V13 O80 C98 O10 3(4) . . . . ?
V13 O80 C98 C168 -179.1(10) . . . . ?
V14 V17 O2 C111 -179.3(19) . . . . ?
V14 O15 C107 O87 0(4) 2_676 . . . ?
V14 O15 C107 C136 176.8(12) 2_676 . . . ?
V15 O57 C137 O59 -2(4) . . . . ?
V15 O57 C137 C142 -176.6(10) . . . . ?
V16 O59 C137 O57 5(4) . . . . ?
V16 O59 C137 C142 179.9(10) . . . . ?
V17 O10 C98 O80 -8(4) . . . . ?
V17 O10 C98 C168 174.3(10) . . . . ?
V18 O33 C12 O91 0(5) 2_676 . . . ?
V18 O33 C12 C56 175.8(12) 2_676 . . . ?
V19 O31 C7 O39 -2(4) . . . . ?
V19 O31 C7 C154 179.3(10) . . . . ?
V20 O94 C54 O30 -5(4) 2_676 . . . ?
V20 O94 C54 C121 -178.6(10) 2_676 . . . ?
V21 O51 C55 O55 4(3) . . . . ?
V21 O51 C55 C120 -173.4(10) . . . . ?
V22 O34 C82 O46 7(4) . . . . ?
V22 O34 C82 C110 -173.8(10) . . . . ?
V23 O35 C27 O67 -1(4) . . . . ?
V23 O35 C27 C13 177.3(12) . . . . ?
V24 O39 C7 O31 -5(4) . . . . ?
V24 O39 C7 C154 173.5(10) . . . . ?
O1 S4 O28 V12 142.6(9) . . . . ?
O1 S4 O28 V21 -18.1(15) . . . . ?
O1 S4 O44 V2 19.1(14) . . . . ?
O1 S4 O44 V8 -142.2(9) . . . . ?
O3 S3 O40 V10 100.1(12) . . . . ?
O3 S3 O40 V22 -101.4(12) . . . . ?
O3 S3 O88 V3 -100.2(12) . . . . ?
O3 S3 O88 V23 99.4(12) . . . . ?
O3 S3 O100 V4 101.9(12) . . . . ?
O3 S3 O100 V11 -99.9(12) . . . . ?
O4 S1 O32 V6 98.9(13) . . . . ?
O4 S1 O32 V20 -101.8(13) . . . . ?
O4 S1 O48 V5 -98.0(13) . . . . ?
O4 S1 O48 V9 97.8(12) . . . . ?
O4 S1 O68 V7 -98.7(13) . . . . ?
O4 S1 O68 V18 103.3(12) . . . . ?
O10 V17 O2 V14 -161.6(6) . . . . ?
O10 V17 O2 C111 19.2(16) . . . . ?
O10 C98 C168 C21 -3(2) . . . . ?
O10 C98 C168 C11 170.6(14) . . . . ?
O12 S2 O16 V13 -18.7(14) . . . . ?
O12 S2 O16 V17 141.3(10) . . . . ?
O12 S2 O24 V1 19.3(13) . . . . ?
O12 S2 O24 V14 -144.3(10) . . . . ?
O14 V17 O2 V14 103.2(7) . . . . ?
O14 V17 O2 C111 -76.1(17) . . . . ?
O15 C107 C136 C126 2(3) . . . . ?
O15 C107 C136 C134 -176.2(17) . . . . ?
O16 V17 O2 V14 -80.7(6) . . . . ?
O16 V17 O2 C111 100.1(16) . . . . ?
O16 S2 O12 V15 -139.8(10) . . . . ?
O16 S2 O12 V16 18.5(14) . . . . ?
O16 S2 O24 V1 141.9(9) . . . . ?
O16 S2 O24 V14 -21.7(14) . . . . ?
O17 S2 O12 V15 100.0(12) . . . . ?
O17 S2 O12 V16 -101.7(11) . . . . ?
O17 S2 O16 V13 102.3(11) . . . . ?
O17 S2 O16 V17 -97.6(12) . . . . ?
O17 S2 O24 V1 -100.7(11) . . . . ?
O17 S2 O24 V14 95.8(11) . . . . ?
O22 S4 O1 V19 103.9(11) . . . . ?
O22 S4 O1 V24 -100.2(11) . . . . ?
O22 S4 O28 V12 -103.8(11) . . . . ?
O22 S4 O28 V21 95.5(12) . . . . ?
O22 S4 O44 V2 -97.5(11) . . . . ?
O22 S4 O44 V8 101.2(11) . . . . ?
O24 S2 O12 V15 -19.9(14) . . . . ?
O24 S2 O12 V16 138.4(9) . . . . ?
O24 S2 O16 V13 -139.3(9) . . . . ?
O24 S2 O16 V17 20.8(15) . . . . ?
O27 V17 O2 V14 -64.1(17) . . . . ?
O27 V17 O2 C111 117(2) . . . . ?
O28 S4 O1 V19 -139.3(9) . . . . ?
O28 S4 O1 V24 16.6(14) . . . . ?
O28 S4 O44 V2 139.4(9) . . . . ?
O28 S4 O44 V8 -22.0(13) . . . . ?
O31 C7 C154 C156 175.6(15) . . . . ?
O31 C7 C154 C164 -1(3) . . . . ?
O32 S1 O48 V5 142.1(10) . . . . ?
O32 S1 O48 V9 -22.1(15) . . . . ?
O32 S1 O68 V7 17.3(16) . . . . ?
O32 S1 O68 V18 -140.8(10) . . . . ?
O33 C12 C56 C58 0(3) . . . . ?
O33 C12 C56 C66 -178.8(17) . . . . ?
O34 C82 C110 C100 2(3) . . . . ?
O34 C82 C110 C108 -179.4(15) . . . . ?
O35 C27 C13 C103 178.0(16) . . . . ?
O35 C27 C13 C105 4(3) . . . . ?
O39 C7 C154 C156 -3(2) . . . . ?
O39 C7 C154 C164 -179.8(14) . . . . ?
O40 S3 O88 V3 142.2(10) . . . . ?
O40 S3 O88 V23 -18.2(15) . . . . ?
O40 S3 O100 V4 -140.8(10) . . . . ?
O40 S3 O100 V11 17.4(15) . . . . ?
O44 S4 O1 V19 -17.2(13) . . . . ?
O44 S4 O1 V24 138.7(10) . . . . ?
O44 S4 O28 V12 20.8(13) . . . . ?
O44 S4 O28 V21 -139.9(10) . . . . ?
O46 C82 C110 C100 -178.6(14) . . . . ?
O46 C82 C110 C108 0(3) . . . . ?
O48 S1 O32 V6 -138.3(11) . . . . ?
O48 S1 O32 V20 21.1(16) . . . . ?
O48 S1 O68 V7 138.7(11) . . . . ?
O48 S1 O68 V18 -19.3(14) . . . . ?
O51 C55 C120 C118 -6(2) . . . . ?
O51 C55 C120 C122 174.1(13) . . . . ?
O55 C55 C120 C118 176.2(15) . . . . ?
O55 C55 C120 C122 -3(2) . . . . ?
O57 C137 C142 C144 -7(2) . . . . ?
O57 C137 C142 C152 175.2(14) . . . . ?
O59 C137 C142 C144 178.0(14) . . . . ?
O59 C137 C142 C152 0(2) . . . . ?
O67 C27 C13 C103 -4(3) . . . . ?
O67 C27 C13 C105 -177.5(15) . . . . ?
O68 S1 O32 V6 -17.3(17) . . . . ?
O68 S1 O32 V20 142.0(10) . . . . ?
O68 S1 O48 V5 21.7(15) . . . . ?
O68 S1 O48 V9 -142.4(10) . . . . ?
O80 C98 C168 C21 178.6(14) . . . . ?
O80 C98 C168 C11 -8(2) . . . . ?
O87 C107 C136 C126 179.8(15) . . . . ?
O87 C107 C136 C134 1(3) . . . . ?
O88 S3 O40 V10 -141.8(10) . . . . ?
O88 S3 O40 V22 16.7(14) . . . . ?
O88 S3 O100 V4 -17.5(14) . . . . ?
O88 S3 O100 V11 140.8(10) . . . . ?
O91 C12 C56 C58 176.6(16) . . . . ?
O91 C12 C56 C66 -3(3) . . . . ?
O99 V17 O2 V14 4.4(5) . . . . ?
O99 V17 O2 C111 -174.9(17) . . . . ?
O100 S3 O40 V10 -17.7(15) . . . . ?
O100 S3 O40 V22 140.7(10) . . . . ?
O100 S3 O88 V3 19.3(14) . . . . ?
O100 S3 O88 V23 -141.2(10) . . . . ?
N1 C1 C4 C6 0.0 . . . . ?
N1 C1 C114 C116 24.0(12) . . . . ?
N1 C1 C114 C124 -157.6(7) . . . . ?
N1 C10 C31 C123 -25.7(12) . . . . ?
N1 C10 C31 C125 156.3(8) . . . . ?
C1 N1 C10 C8 0.0 . . . . ?
C1 N1 C10 C31 -175.6(12) . . . . ?
C1 C4 C6 C8 0.0 . . . . ?
C1 C4 C6 C129 -173.9(12) . . . . ?
C1 C114 C116 C118 178.4(12) . . . . ?
C1 C114 C124 C122 -178.4(12) . . . . ?
C4 C1 C114 C116 -151.2(8) . . . . ?
C4 C1 C114 C124 27.2(13) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C4 C6 C129 C65 -39.6(12) . . . . ?
C4 C6 C129 C67 150.4(8) . . . . ?
C6 C8 C10 N1 0.0 . . . . ?
C6 C8 C10 C31 175.6(12) . . . . ?
C6 C129 C65 C131 -170.1(13) . . . . ?
C6 C129 C67 C133 169.8(13) . . . . ?
C8 C6 C129 C65 146.6(8) . . . . ?
C8 C6 C129 C67 -23.3(14) . . . . ?
C8 C10 C31 C123 158.7(7) . . . . ?
C8 C10 C31 C125 -19.3(14) . . . . ?
C10 N1 C1 C4 0.0 . . . . ?
C10 N1 C1 C114 -175.4(11) . . . . ?
C10 C31 C125 C15 177.9(13) . . . . ?
N2 C44 C46 C48 0.0 . . . . ?
N2 C44 C101 C51 -25.2(14) . . . . ?
N2 C44 C101 C53 156.4(8) . . . . ?
N2 C52 C59 C117 14.4(14) . . . . ?
N2 C52 C59 C119 -163.9(8) . . . . ?
C44 N2 C52 C50 0.0 . . . . ?
C44 N2 C52 C59 177.5(12) . . . . ?
C44 C46 C48 C50 0.0 . . . . ?
C44 C46 C48 C69 -177.3(13) . . . . ?
C44 C101 C51 C103 -178.3(14) . . . . ?
C44 C101 C53 C105 178.3(14) . . . . ?
C46 C44 C101 C51 156.9(8) . . . . ?
C46 C44 C101 C53 -21.4(15) . . . . ?
C46 C48 C50 C52 0.0 . . . . ?
C46 C48 C69 C139 14.1(15) . . . . ?
C46 C48 C69 C143 -162.3(9) . . . . ?
C48 C50 C52 N2 0.0 . . . . ?
C48 C50 C52 C59 -177.2(14) . . . . ?
C48 C69 C139 C35 -176.4(14) . . . . ?
C48 C69 C143 C71 176.4(14) . . . . ?
C50 C48 C69 C139 -163.2(8) . . . . ?
C50 C48 C69 C143 20.4(14) . . . . ?
C50 C52 C59 C117 -168.3(8) . . . . ?
C50 C52 C59 C119 13.5(14) . . . . ?
C52 N2 C44 C46 0.0 . . . . ?
C52 N2 C44 C101 -177.9(13) . . . . ?
C52 C59 C119 C57 178.3(12) . . . . ?
N3 C34 C36 C38 0.0 . . . . ?
N3 C34 C160 C158 -162.8(7) . . . . ?
N3 C34 C160 C162 14.5(14) . . . . ?
N3 C42 C104 C102 -10.2(15) . . . . ?
N3 C42 C104 C106 163.3(8) . . . . ?
C34 N3 C42 C40 0.0 . . . . ?
C34 N3 C42 C104 174.6(13) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C34 C36 C38 C23 -178.8(13) . . . . ?
C34 C160 C162 C164 -177.3(14) . . . . ?
C36 C34 C160 C158 21.9(15) . . . . ?
C36 C34 C160 C162 -160.7(9) . . . . ?
C36 C38 C40 C42 0.0 . . . . ?
C36 C38 C23 C91 177.8(8) . . . . ?
C36 C38 C23 C93 -1.9(15) . . . . ?
C38 C40 C42 N3 0.0 . . . . ?
C38 C40 C42 C104 -174.6(13) . . . . ?
C38 C23 C93 C47 179.7(15) . . . . ?
C40 C38 C23 C91 -0.9(16) . . . . ?
C40 C38 C23 C93 179.4(9) . . . . ?
C40 C42 C104 C102 164.4(8) . . . . ?
C40 C42 C104 C106 -22.1(14) . . . . ?
C42 N3 C34 C36 0.0 . . . . ?
C42 N3 C34 C160 -175.6(13) . . . . ?
C42 C104 C106 C108 -173.6(13) . . . . ?
N4 C14 C16 C18 0.0 . . . . ?
N4 C14 C130 C128 -167.8(8) . . . . ?
N4 C14 C130 C132 9.2(15) . . . . ?
N4 C22 C62 C60 -15.4(14) . . . . ?
N4 C22 C62 C64 164.1(8) . . . . ?
C14 N4 C22 C20 0.0 . . . . ?
C14 N4 C22 C62 178.7(13) . . . . ?
C14 C16 C18 C20 0.0 . . . . ?
C14 C16 C18 C89 -176.2(14) . . . . ?
C14 C130 C132 C134 -176.8(15) . . . . ?
C16 C14 C130 C128 16.0(15) . . . . ?
C16 C14 C130 C132 -167.1(9) . . . . ?
C16 C18 C20 C22 0.0 . . . . ?
C16 C18 C89 C45 -5.6(16) . . . . ?
C16 C18 C89 C47 -178.1(8) . . . . ?
C18 C20 C22 N4 0.0 . . . . ?
C18 C20 C22 C62 -178.4(15) . . . . ?
C18 C89 C45 C91 -172.4(15) . . . . ?
C18 C89 C47 C93 172.5(14) . . . . ?
C20 C18 C89 C45 178.2(8) . . . . ?
C20 C18 C89 C47 5.7(15) . . . . ?
C20 C22 C62 C60 163.1(9) . . . . ?
C20 C22 C62 C64 -17.4(16) . . . . ?
C22 N4 C14 C16 0.0 . . . . ?
C22 N4 C14 C130 -176.4(14) . . . . ?
C22 C62 C64 C66 -179.5(14) . . . . ?
N5 C86 C88 C90 0.0 . . . . ?
N5 C86 C73 C37 19.0(13) . . . . ?
N5 C86 C73 C41 -156.4(7) . . . . ?
N5 C94 C43 C85 -12.7(13) . . . . ?
N5 C94 C43 C87 166.9(7) . . . . ?
C86 N5 C94 C92 0.0 . . . . ?
C86 N5 C94 C43 179.9(12) . . . . ?
C86 C88 C90 C92 0.0 . . . . ?
C86 C88 C90 C33 178.4(12) . . . . ?
C88 C86 C73 C37 -161.2(8) . . . . ?
C88 C86 C73 C41 23.3(13) . . . . ?
C88 C90 C92 C94 0.0 . . . . ?
C88 C90 C33 C131 -150.5(8) . . . . ?
C88 C90 C33 C133 33.5(14) . . . . ?
C90 C92 C94 N5 0.0 . . . . ?
C90 C92 C94 C43 -179.9(13) . . . . ?
C90 C33 C133 C67 175.9(14) . . . . ?
C92 C90 C33 C131 27.8(14) . . . . ?
C92 C90 C33 C133 -148.1(9) . . . . ?
C92 C94 C43 C85 167.2(7) . . . . ?
C92 C94 C43 C87 -13.2(14) . . . . ?
C94 N5 C86 C88 0.0 . . . . ?
C94 N5 C86 C73 179.8(12) . . . . ?
C94 C43 C87 C11 -179.6(12) . . . . ?
N6 C24 C26 C28 0.0 . . . . ?
N6 C24 C148 C146 163.2(7) . . . . ?
N6 C24 C148 C150 -16.4(13) . . . . ?
N6 C32 C76 C74 19.7(13) . . . . ?
N6 C32 C76 C78 -156.8(8) . . . . ?
C24 N6 C32 C30 0.0 . . . . ?
C24 N6 C32 C76 -178.2(12) . . . . ?
C24 C26 C28 C30 0.0 . . . . ?
C24 C26 C28 C141 179.1(13) . . . . ?
C24 C148 C150 C152 179.6(13) . . . . ?
C26 C24 C148 C146 -13.3(14) . . . . ?
C26 C24 C148 C150 167.2(8) . . . . ?
C26 C28 C30 C32 0.0 . . . . ?
C26 C28 C141 C35 161.6(8) . . . . ?
C26 C28 C141 C71 -9.2(14) . . . . ?
C28 C30 C32 N6 0.0 . . . . ?
C28 C30 C32 C76 178.0(13) . . . . ?
C28 C141 C71 C143 170.6(14) . . . . ?
C30 C28 C141 C35 -19.3(14) . . . . ?
C30 C28 C141 C71 169.9(8) . . . . ?
C30 C32 C76 C74 -158.3(8) . . . . ?
C30 C32 C76 C78 25.1(13) . . . . ?
C32 N6 C24 C26 0.0 . . . . ?
C32 N6 C24 C148 -176.8(12) . . . . ?
C32 C76 C78 C80 176.6(12) . . . . ?
C7 C154 C156 C158 -176.7(15) . . . . ?
C7 C154 C164 C162 176.5(15) . . . . ?
C12 C56 C58 C60 -179.1(17) . . . . ?
C12 C56 C66 C64 179.1(17) . . . . ?
C15 C121 C61 C123 0.0 . . . . ?
C15 C121 C54 O30 -175.9(14) . . . . ?
C15 C121 C54 O94 -2(2) . . . . ?
C121 C15 C125 C31 0.0 . . . . ?
C121 C61 C123 C31 0.0 . . . . ?
C61 C121 C54 O30 6(2) . . . . ?
C61 C121 C54 O94 -180.0(13) . . . . ?
C61 C123 C31 C10 -178.0(12) . . . . ?
C61 C123 C31 C125 0.0 . . . . ?
C123 C31 C125 C15 0.0 . . . . ?
C125 C15 C121 C61 0.0 . . . . ?
C125 C15 C121 C54 -177.9(15) . . . . ?
C27 C13 C105 C53 173.8(16) . . . . ?
C37 C135 C97 C83 0.0 . . . . ?
C37 C135 C97 C165 -178.6(15) . . . . ?
C135 C37 C73 C86 -175.2(13) . . . . ?
C135 C37 C73 C41 0.0 . . . . ?
C135 C97 C83 C41 0.0 . . . . ?
C135 C97 C165 O38 -179.3(15) . . . . ?
C135 C97 C165 O78 -5(3) . . . . ?
C97 C83 C41 C73 0.0 . . . . ?
C83 C97 C165 O38 2(3) . . . . ?
C83 C97 C165 O78 176.6(16) . . . . ?
C83 C41 C73 C86 175.8(12) . . . . ?
C83 C41 C73 C37 0.0 . . . . ?
C73 C86 C88 C90 -179.7(13) . . . . ?
C73 C37 C135 C97 0.0 . . . . ?
C54 C121 C61 C123 177.9(15) . . . . ?
C55 C120 C122 C124 179.7(13) . . . . ?
C56 C58 C60 C62 0.0 . . . . ?
C58 C56 C66 C64 0.0 . . . . ?
C58 C60 C62 C22 179.5(14) . . . . ?
C58 C60 C62 C64 0.0 . . . . ?
C60 C62 C64 C66 0.0 . . . . ?
C62 C64 C66 C56 0.0 . . . . ?
C66 C56 C58 C60 0.0 . . . . ?
C57 C115 C29 C117 0.0 . . . . ?
C57 C115 C96 O60 0(3) . . . . ?
C57 C115 C96 O74 -176.6(14) . . . . ?
C115 C57 C119 C59 0.0 . . . . ?
C115 C29 C117 C59 0.0 . . . . ?
C29 C115 C96 O60 -178.1(15) . . . . ?
C29 C115 C96 O74 6(2) . . . . ?
C29 C117 C59 C52 -178.2(13) . . . . ?
C29 C117 C59 C119 0.0 . . . . ?
C117 C59 C119 C57 0.0 . . . . ?
C119 C57 C115 C29 0.0 . . . . ?
C119 C57 C115 C96 -177.8(15) . . . . ?
C69 C48 C50 C52 177.3(13) . . . . ?
C69 C139 C35 C141 0.0 . . . . ?
C139 C69 C143 C71 0.0 . . . . ?
C139 C35 C141 C28 -170.9(13) . . . . ?
C139 C35 C141 C71 0.0 . . . . ?
C35 C141 C71 C143 0.0 . . . . ?
C141 C28 C30 C32 -179.1(13) . . . . ?
C141 C71 C143 C69 0.0 . . . . ?
C143 C69 C139 C35 0.0 . . . . ?
C70 C72 C74 C76 0.0 . . . . ?
C72 C70 C80 C78 0.0 . . . . ?
C72 C70 C145 O9 -6(2) . . . . ?
C72 C70 C145 O69 177.8(14) . . . . ?
C72 C74 C76 C32 -176.5(13) . . . . ?
C72 C74 C76 C78 0.0 . . . . ?
C74 C76 C78 C80 0.0 . . . . ?
C76 C78 C80 C70 0.0 . . . . ?
C80 C70 C72 C74 0.0 . . . . ?
C80 C70 C145 O9 176.0(15) . . . . ?
C80 C70 C145 O69 -1(2) . . . . ?
C89 C18 C20 C22 176.3(14) . . . . ?
C89 C45 C91 C23 0.0 . . . . ?
C45 C89 C47 C93 0.0 . . . . ?
C45 C91 C23 C38 -179.8(14) . . . . ?
C45 C91 C23 C93 0.0 . . . . ?
C91 C23 C93 C47 0.0 . . . . ?
C23 C38 C40 C42 178.6(15) . . . . ?
C23 C93 C47 C89 0.0 . . . . ?
C47 C89 C45 C91 0.0 . . . . ?
C96 C115 C29 C117 177.7(15) . . . . ?
C98 C168 C21 C85 173.9(14) . . . . ?
C98 C168 C11 C87 -173.6(15) . . . . ?
C100 C102 C104 C42 173.4(13) . . . . ?
C100 C102 C104 C106 0.0 . . . . ?
C102 C100 C110 C82 178.5(15) . . . . ?
C102 C100 C110 C108 0.0 . . . . ?
C102 C104 C106 C108 0.0 . . . . ?
C104 C106 C108 C110 0.0 . . . . ?
C106 C108 C110 C82 -178.4(16) . . . . ?
C106 C108 C110 C100 0.0 . . . . ?
C110 C100 C102 C104 0.0 . . . . ?
C101 C44 C46 C48 177.7(14) . . . . ?
C101 C51 C103 C13 0.0 . . . . ?
C51 C101 C53 C105 0.0 . . . . ?
C51 C103 C13 C27 -173.5(17) . . . . ?
C51 C103 C13 C105 0.0 . . . . ?
C103 C13 C105 C53 0.0 . . . . ?
C13 C105 C53 C101 0.0 . . . . ?
C53 C101 C51 C103 0.0 . . . . ?
C114 C1 C4 C6 175.1(12) . . . . ?
C114 C116 C118 C120 0.0 . . . . ?
C116 C114 C124 C122 0.0 . . . . ?
C116 C118 C120 C55 -179.6(14) . . . . ?
C116 C118 C120 C122 0.0 . . . . ?
C118 C120 C122 C124 0.0 . . . . ?
C120 C122 C124 C114 0.0 . . . . ?
C124 C114 C116 C118 0.0 . . . . ?
C126 C128 C130 C14 177.1(14) . . . . ?
C126 C128 C130 C132 0.0 . . . . ?
C128 C126 C136 C107 -178.3(17) . . . . ?
C128 C126 C136 C134 0.0 . . . . ?
C128 C130 C132 C134 0.0 . . . . ?
C130 C14 C16 C18 176.1(14) . . . . ?
C130 C132 C134 C136 0.0 . . . . ?
C132 C134 C136 C107 178.3(17) . . . . ?
C132 C134 C136 C126 0.0 . . . . ?
C136 C126 C128 C130 0.0 . . . . ?
C129 C6 C8 C10 173.6(12) . . . . ?
C129 C65 C131 C33 0.0 . . . . ?
C65 C129 C67 C133 0.0 . . . . ?
C65 C131 C33 C90 -176.1(13) . . . . ?
C65 C131 C33 C133 0.0 . . . . ?
C131 C33 C133 C67 0.0 . . . . ?
C33 C90 C92 C94 -178.3(13) . . . . ?
C33 C133 C67 C129 0.0 . . . . ?
C67 C129 C65 C131 0.0 . . . . ?
C137 C142 C144 C146 -178.2(15) . . . . ?
C137 C142 C152 C150 178.2(15) . . . . ?
C142 C144 C146 C148 0.0 . . . . ?
C144 C142 C152 C150 0.0 . . . . ?
C144 C146 C148 C24 -179.6(12) . . . . ?
C144 C146 C148 C150 0.0 . . . . ?
C146 C148 C150 C152 0.0 . . . . ?
C148 C24 C26 C28 176.3(14) . . . . ?
C148 C150 C152 C142 0.0 . . . . ?
C152 C142 C144 C146 0.0 . . . . ?
C145 C70 C72 C74 -178.4(14) . . . . ?
C145 C70 C80 C78 178.4(14) . . . . ?
C154 C156 C158 C160 0.0 . . . . ?
C156 C154 C164 C162 0.0 . . . . ?
C156 C158 C160 C34 177.5(13) . . . . ?
C156 C158 C160 C162 0.0 . . . . ?
C158 C160 C162 C164 0.0 . . . . ?
C160 C34 C36 C38 174.9(15) . . . . ?
C160 C162 C164 C154 0.0 . . . . ?
C164 C154 C156 C158 0.0 . . . . ?
C165 C97 C83 C41 178.5(16) . . . . ?
C168 C21 C85 C43 0.0 . . . . ?
C21 C168 C11 C87 0.0 . . . . ?
C21 C85 C43 C94 179.5(13) . . . . ?
C21 C85 C43 C87 0.0 . . . . ?
C85 C43 C87 C11 0.0 . . . . ?
C43 C87 C11 C168 0.0 . . . . ?
C11 C168 C21 C85 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.943 -0.573 -0.205 17196.8 3969.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2278527'
loop_
_audit_author_name
_audit_author_address
'Yang YANG'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-07-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C336 H356 N12 O200 V56'
_chemical_formula_sum            'C336 H356 N12 O200 V56'
_chemical_formula_weight         10614.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   29.601(3)
_cell_length_b                   29.920(3)
_cell_length_c                   31.343(3)
_cell_angle_alpha                87.224(4)
_cell_angle_beta                 71.212(4)
_cell_angle_gamma                73.450(4)
_cell_volume                     25162(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    4.488
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63339
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        31.193
_diffrn_reflns_theta_max         31.193
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9672
_reflns_number_total             15774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2500
_refine_ls_number_reflns         15774
_refine_ls_number_restraints     7541
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1080
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1861P)²+166.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.3247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-C79 = O4-C42 = O9-C32 = O64-C94 = O84-C133 = O7-C58 = O44-C127 = O12-C57 =
  O35-C130 = O28-C34 = O36-C135 = O41-C136 = O43-C150 = O3-C93 = O34-C78 = O62-
 C149 = O71-C124 = O27-C116 = O73-C129 = O14-C77 = O22-C148 = O5-C107 = O32-C96
 = O15-C125 = O96-C126 = O97-C139 = O45-C117 = O57-C134 = O48-C147 = O70-C132 =
 O86-C138 = O83-C108 = O38-C95 = O65-C128 = O47-C131 = O92-C137
 1.5 with sigma of 0.02
 C111-C140 = C114-C6 = C72-C10 = C75-C43 = C65-C8 = C98-C68 = C101-C91 = C100-
 C53 = C80-C50 = C88-C30 = C33-C142 = C20-C145 = C16-C122 = C41-C119 = C166-C18
 = C3-C163 = C5-C35 = C23-C38 = C24-C1 = C22-C27 = C59-C56 = C103-C62 = C102-
 C154 = C109-C151 = C105-C157 = C160-C13 = C15-C81 = C47-C11 = C44-C31 = C84-C21
 1.5 with sigma of 0.01
 O16-C30 = O30-C30 = O95-C21 = O68-C21 = O58-C43 = O76-C43 = O49-C140 = O29-
 C140 = O80-C80 = O40-C80 = O18-C31 = O85-C31 = O46-C56 = O75-C56 = O52-C109 =
 O72-C109 = O91-C23 = O74-C23 = O31-C22 = O8-C22 = O67-C33 = O66-C33 = O89-C41 =
  O20-C41
 1.25 with sigma of 0.01
 H104-H61
 2.09 with sigma of 0.02
 H19-H165
 2.08 with sigma of 0.02
 H2-H164
 2.06 with sigma of 0.02
 H32A-H57B
 1.99 with sigma of 0.02
 H32C-H58A
 1.87 with sigma of 0.02
 C80-C51 \\sim C80-C55
 with sigma of 0.02
 C87-C30 \\sim C89-C30
 with sigma of 0.02
 C164-C3 \\sim C168-C3
 with sigma of 0.02
 C141-C33 \\sim C143-C33
 with sigma of 0.02
 C61-C103 \\sim C103-C63
 with sigma of 0.02
 C60-C56 \\sim C64-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111
\\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim O1 \\sim
O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10
\\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18
\\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26
\\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34
\\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim O42
\\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim O50
\\sim O51 \\sim O52 \\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim O58
\\sim O59 \\sim O60 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim O66
\\sim O67 \\sim O68 \\sim O69 \\sim O70 \\sim O71 \\sim O72 \\sim O73 \\sim O74
\\sim O75 \\sim O76 \\sim O77 \\sim O78 \\sim O79 \\sim O80 \\sim O81 \\sim O82
\\sim O83 \\sim O84 \\sim O85 \\sim O86 \\sim O87 \\sim O88 \\sim O89 \\sim O90
\\sim O91 \\sim O92 \\sim O93 \\sim O94 \\sim O95 \\sim O96 \\sim O97 \\sim O98
\\sim O99 \\sim O100: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.03
4.a Riding coordinates:
 C125(H12D,H12E,H12F), C133(H13I,H13J,H13K)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9), C12(H12), C14(H14), C17(H17), C19(H19),
 C25(H25), C26(H26), C28(H28), C29(H29), C36(H36), C37(H37), C39(H39), C40(H40),
  C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54),
 C55(H55), C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C67(H67), C69(H69),
  C71(H71), C73(H73), C74(H74), C76(H76), C82(H82), C83(H83), C85(H85),
 C86(H86), C87(H87), C89(H89), C90(H90), C92(H92), C97(H97), C99(H99),
 C104(H104), C106(H106), C110(H110), C112(H112), C113(H113), C115(H115),
 C118(H118), C120(H120), C121(H121), C123(H123), C141(H141), C143(H143),
 C144(H144), C146(H146), C152(H152), C153(H153), C155(H155), C156(H156),
 C158(H158), C159(H159), C161(H161), C162(H162), C164(H164), C165(H165),
 C167(H167), C168(H168)
4.c Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), N3(C11,C12,C13,C14,C15), N4(C16,C17,
 C18,C19,C20), C24(C25,C26,C27,C28,C29), C35(C36,C37,C38,C39,C40), C44(C45,C46,
 C47,C48,C49), C50(C51,C52,C53,C54,C55), C59(C60,C61,C62,C63,C64), C65(C66,C67,
 C68,C69,C70), C71(C72,C73,C74,C75,C76), C81(C82,C83,C84,C85,C86), C87(C88,C89,
 C90,C91,C92), C97(C98,C99,C100,N5,C101), C102(N6,C103,C104,C105,C106),
 C110(C111,C112,C113,C114,C115), C118(C119,C120,C121,C122,C123), C141(C142,C143,
 C144,C145,C146), C151(C152,C153,C154,C155,C156), C157(C158,C159,C160,C161,
 C162), C163(C164,C165,C166,C167,C168)
4.d X=CH2 refined with riding coordinates:
 C131(H13D,H13E)
4.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C96(H96A,H96B,H96C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C116(H11A,
 H11B,H11C), C117(H11D,H11E,H11F), C124(H12A,H12B,H12C), C126(H12G,H12H,H12I),
 C127(H12J,H12K,H12L), C128(H12M,H12N,H12O), C129(H12P,H12Q,H12R), C130(H13A,
 H13B,H13C), C132(H13F,H13G,H13H), C134(H13L,H13M,H13N), C135(H13O,H13P,H13Q),
 C136(H13R,H13S,H13T), C137(H13U,H13V,H13W), C138(H13X,H13Y,H), C139(H13Z,HA,
 HB), C147(H14A,H14B,H14C), C148(H14D,H14E,H14F), C149(H14G,H14H,H14I),
 C150(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.1931(2) 0.94363(19) 0.90506(16) 0.093(2) Uani 1 1 d . . . . .
V2 V 0.1585(2) 0.9962(2) 0.82899(15) 0.086(2) Uani 1 1 d . . . . .
V3 V 0.0082(2) 0.91055(19) 0.86104(16) 0.099(2) Uani 1 1 d . . . . .
V4 V 0.8524(2) 0.19357(19) 0.82304(18) 0.101(2) Uani 1 1 d . . . . .
V5 V 0.0481(2) 0.8511(2) 0.94030(18) 0.102(2) Uani 1 1 d . . . . .
V6 V 0.8453(2) 0.0455(2) 0.72867(17) 0.106(2) Uani 1 1 d . . . . .
V7 V 0.8993(2) 0.7107(2) 0.69720(18) 0.116(2) Uani 1 1 d . . . . .
V8 V 0.1381(2) 0.8665(2) 0.96110(17) 0.105(2) Uani 1 1 d . . . . .
V9 V 0.0613(2) 0.9799(2) 0.80871(17) 0.107(2) Uani 1 1 d . . . . .
V10 V 0.7975(2) 0.75568(19) 0.77022(18) 0.109(2) Uani 1 1 d . . . . .
V11 V 0.9849(3) 0.14060(19) 0.65121(19) 0.128(3) Uani 1 1 d . . . . .
V12 V 0.8032(2) 0.10789(19) 0.81615(17) 0.096(2) Uani 1 1 d . . . . .
V13 V 0.7210(2) 0.8524(2) 0.75108(18) 0.114(2) Uani 1 1 d . . . . .
V14 V 0.8178(3) 0.6836(2) -0.0230(2) 0.140(3) Uani 1 1 d . . . . .
V15 V 0.9403(3) 0.6951(3) 0.0735(2) 0.147(3) Uani 1 1 d . . . . .
V16 V 0.7479(3) 0.8964(2) 0.65893(18) 0.126(2) Uani 1 1 d . . . . .
V17 V 0.9386(3) 0.0625(2) 0.64437(18) 0.118(2) Uani 1 1 d . . . . .
V18 V 0.8716(3) 0.7917(2) 0.1151(2) 0.157(3) Uani 1 1 d . . . . .
V19 V 0.9126(3) 0.6387(3) 0.00359(19) 0.152(3) Uani 1 1 d . . . . .
V20 V 0.8553(3) 0.8471(2) 0.5793(2) 0.133(3) Uani 1 1 d . . . . .
V21 V 0.9281(3) 0.7567(2) 0.59631(18) 0.115(2) Uani 1 1 d . . . . .
V22 V 0.7452(3) 0.7887(2) 0.01925(18) 0.134(3) Uani 1 1 d . . . . .
V23 V 0.9395(2) 0.2102(2) 0.74366(17) 0.104(2) Uani 1 1 d . . . . .
V24 V 0.7688(3) 0.8400(2) 0.0871(2) 0.138(3) Uani 1 1 d . . . . .
V25 V 0.8618(3) 0.1583(3) 0.7162(2) 0.175(3) Uani 1 1 d . . . . .
V26 V 0.8024(3) 0.7758(3) 0.6587(2) 0.177(3) Uani 1 1 d . . . . .
V27 V 0.1326(3) 0.8899(3) 0.8524(2) 0.158(3) Uani 1 1 d . . . . .
V28 V 0.8152(3) 0.7187(3) 0.0809(2) 0.178(3) Uani 1 1 d . . . . .
O1 O 0.9130(8) 0.1750(7) 0.7040(6) 0.115(3) Uani 1 1 d . U . . .
O2 O 0.2212(7) 0.9738(7) 0.9205(6) 0.106(5) Uani 1 1 d . U . . .
O3 O 0.8325(8) 0.6986(7) 0.7314(6) 0.118(3) Uani 1 1 d D U . . .
O4 O 0.2154(8) 0.9461(7) 0.8393(6) 0.114(3) Uani 1 1 d D U . . .
O5 O 0.8610(8) 0.0603(7) 0.7795(6) 0.113(3) Uani 1 1 d D U . . .
O6 O 0.1576(7) 0.8936(6) 0.8902(6) 0.113(3) Uani 1 1 d . U . . .
O7 O 0.0696(8) 0.8966(7) 0.9643(6) 0.107(3) Uani 1 1 d D U . . .
O8 O 0.1816(7) 0.9770(6) 0.7633(6) 0.115(3) Uani 1 1 d D U . . .
O9 O 0.1376(8) 0.9916(7) 0.8958(6) 0.108(3) Uani 1 1 d D U . . .
O10 O 0.8363(7) 0.1594(6) 0.7708(7) 0.114(3) Uani 1 1 d . U . . .
O11 O 0.8672(8) 0.2408(7) 0.7795(6) 0.116(3) Uani 1 1 d D U . . .
O12 O 0.0222(7) 0.9694(7) 0.8693(6) 0.110(3) Uani 1 1 d D U . . .
O13 O -0.0485(8) 0.9292(6) 0.8562(6) 0.113(5) Uani 1 1 d . U . . .
O14 O 0.8379(7) 0.1369(7) 0.8458(6) 0.117(3) Uani 1 1 d D U . . .
O15 O 0.8935(8) 0.7287(7) 0.1317(7) 0.136(3) Uani 1 1 d D U . . .
O16 O 0.9714(7) 0.2044(6) 0.6303(5) 0.120(3) Uani 1 1 d D U . . .
O17 O 0.7974(7) 0.8246(7) 0.6352(6) 0.121(3) Uani 1 1 d . U . . .
O18 O 0.7455(7) 0.1670(7) 0.8320(6) 0.124(3) Uani 1 1 d D U . . .
O19 O 0.0779(9) 0.8766(6) 0.8752(6) 0.112(3) Uani 1 1 d . U . . .
O20 O 0.7460(7) 0.8400(7) 0.1541(6) 0.137(3) Uani 1 1 d D U . . .
O21 O 0.9685(8) 0.2364(7) 0.7653(6) 0.119(5) Uani 1 1 d . U . . .
O22 O 0.9224(8) 0.1665(7) 0.7904(6) 0.115(3) Uani 1 1 d D U . . .
O23 O 0.8155(8) 0.7720(8) 0.0979(6) 0.139(3) Uani 1 1 d . U . . .
O24 O 0.7743(7) 0.7863(6) 0.7145(7) 0.120(3) Uani 1 1 d . U . . .
O25 O 0.8328(7) 0.0010(7) 0.7450(6) 0.106(6) Uani 1 1 d . U . . .
O26 O 0.7899(8) 0.7237(7) 0.0393(7) 0.134(3) Uani 1 1 d . U . . .
O27 O 0.8833(8) 0.7836(7) 0.5631(7) 0.119(3) Uani 1 1 d D U . . .
O28 O -0.0097(8) 0.8975(6) 0.9270(6) 0.109(4) Uani 1 1 d D U . . .
O29 O 0.9397(8) 0.6334(7) 0.1017(6) 0.134(3) Uani 1 1 d D U . . .
O30 O 0.9387(7) 0.2529(6) 0.6904(6) 0.117(3) Uani 1 1 d D U . . .
O31 O 0.1141(7) 0.9707(7) 0.7476(6) 0.117(3) Uani 1 1 d D U . . .
O32 O 0.7819(8) 0.0951(7) 0.7657(6) 0.117(4) Uani 1 1 d D U . . .
O33 O 0.1266(7) 0.9399(8) 0.8284(6) 0.111(3) Uani 1 1 d . U . . .
O34 O 0.8631(8) 0.7670(7) 0.7364(6) 0.119(3) Uani 1 1 d D U . . .
O35 O 0.0495(7) 0.9186(7) 0.8014(6) 0.109(4) Uani 1 1 d D U . . .
O36 O 0.7654(7) 0.8231(7) 0.7883(6) 0.125(3) Uani 1 1 d D U . . .
O37 O 0.8086(7) 0.7387(7) 0.8158(7) 0.133(6) Uani 1 1 d . U . . .
O38 O 0.9783(8) 0.0779(7) 0.6732(6) 0.115(3) Uani 1 1 d D U . . .
O39 O 0.8594(9) 0.7493(7) 0.6510(6) 0.119(3) Uani 1 1 d . U . . .
O40 O 0.9134(7) 0.6573(6) 0.6496(6) 0.119(3) Uani 1 1 d D U . . .
O41 O 0.7650(8) 0.8858(7) 0.7138(6) 0.120(3) Uani 1 1 d D U . . .
O42 O 0.6844(8) 0.8941(7) 0.7838(6) 0.127(6) Uani 1 1 d . U . . .
O43 O 0.7024(8) 0.8624(7) 0.6959(7) 0.126(3) Uani 1 1 d D U . . .
O44 O 0.1115(9) 0.8252(8) 0.9403(6) 0.115(3) Uani 1 1 d D U . . .
O45 O 0.7232(9) 0.8121(7) 0.0808(7) 0.134(4) Uani 1 1 d D U . . .
O46 O 0.2089(7) 0.8301(6) 0.9384(6) 0.123(3) Uani 1 1 d D U . . .
O47 O 0.8485(9) 0.6326(8) 0.0054(7) 0.134(4) Uani 1 1 d D U . . .
O48 O 0.9990(8) 0.1666(7) 0.7009(7) 0.120(3) Uani 1 1 d D U . . .
O49 O 0.9182(8) 0.5918(7) 0.0550(6) 0.140(3) Uani 1 1 d D U . . .
O50 O 0.7777(7) 0.0776(6) 0.8543(7) 0.107(5) Uani 1 1 d . U . . .
O51 O 0.1767(7) 1.0422(8) 0.8225(6) 0.120(5) Uani 1 1 d . U . . .
O52 O 0.6799(7) 0.8071(7) 0.7730(6) 0.129(3) Uani 1 1 d D U . . .
O53 O 0.7168(8) 0.9500(8) 0.6678(6) 0.144(6) Uani 1 1 d . U . . .
O54 O 0.0204(8) 0.8323(7) 0.9826(7) 0.127(6) Uani 1 1 d . U . . .
O55 O 0.8555(7) 0.2152(6) 0.8663(7) 0.123(5) Uani 1 1 d . U . . .
O56 O 0.0200(8) 1.0138(7) 0.7915(6) 0.123(5) Uani 1 1 d . U . . .
O57 O 0.7972(8) 0.8185(7) 0.0246(7) 0.141(3) Uani 1 1 d D U . . .
O58 O 0.9549(8) 0.2011(6) 0.1018(6) 0.129(4) Uani 1 1 d D U . . .
O59 O 0.8914(8) 0.8691(7) 0.5413(7) 0.140(6) Uani 1 1 d . U . . .
O60 O 0.9918(10) 0.6910(8) 0.0762(7) 0.154(6) Uani 1 1 d . U . . .
O61 O 0.1324(7) 0.8518(6) 1.0109(7) 0.125(5) Uani 1 1 d . U . . .
O62 O 0.8124(8) 0.9083(7) 0.6199(6) 0.128(3) Uani 1 1 d D U . . .
O63 O 0.8769(10) 0.6831(8) 0.0623(6) 0.138(3) Uani 1 1 d . U . . .
O64 O 0.1564(7) 0.9261(7) 0.9632(6) 0.112(3) Uani 1 1 d D U . . .
O65 O 0.9446(8) 0.1232(7) 0.6193(6) 0.121(4) Uani 1 1 d D U . . .
O66 O 0.7304(7) 0.8818(6) 0.6007(6) 0.130(3) Uani 1 1 d D U . . .
O67 O 0.8049(7) 0.8520(7) 0.5493(6) 0.127(3) Uani 1 1 d D U . . .
O68 O 0.2519(8) 0.3253(6) 0.9968(7) 0.125(4) Uani 1 1 d D U . . .
O69 O 0.8293(8) 0.6593(8) -0.0680(8) 0.155(6) Uani 1 1 d . U . . .
O70 O 0.9159(8) 0.0184(7) 0.6870(6) 0.116(4) Uani 1 1 d D U . . .
O71 O 0.9454(8) 0.7398(6) 0.6519(6) 0.120(3) Uani 1 1 d D U . . .
O72 O 0.7295(8) 0.7400(6) 0.7856(6) 0.127(3) Uani 1 1 d D U . . .
O73 O 0.9009(8) 0.8204(7) 0.6119(7) 0.123(3) Uani 1 1 d D U . . .
O74 O 0.1792(7) 0.9469(7) 0.3244(6) 0.130(4) Uani 1 1 d D U . . .
O75 O 0.2519(7) 0.8806(6) 0.8979(6) 0.122(3) Uani 1 1 d D U . . .
O76 O 0.9835(8) 0.1566(7) 0.1544(5) 0.125(4) Uani 1 1 d D U . . .
O77 O 0.9473(9) 0.6043(8) -0.0373(7) 0.147(6) Uani 1 1 d . U . . .
O78 O 0.7110(9) 0.8302(8) -0.0012(7) 0.159(7) Uani 1 1 d . U . . .
O79 O 0.9813(9) 0.7577(7) 0.5631(7) 0.132(6) Uani 1 1 d . U . . .
O80 O 0.9339(7) 0.6932(6) 0.5831(5) 0.120(3) Uani 1 1 d D U . . .
O81 O 1.0426(9) 0.1222(7) 0.6168(7) 0.150(7) Uani 1 1 d . U . . .
O82 O 0.9362(8) 0.6836(7) 0.7241(6) 0.130(6) Uani 1 1 d . U . . .
O83 O 0.7909(8) 0.7475(8) -0.0357(6) 0.140(4) Uani 1 1 d D U . . .
O84 O 0.0949(8) 1.0220(7) 0.8250(6) 0.114(3) Uani 1 1 d D U . . .
O85 O 0.7778(8) 0.2253(6) 0.8371(6) 0.123(3) Uani 1 1 d D U . . .
O86 O 0.9616(9) 0.6692(7) 0.0152(7) 0.143(3) Uani 1 1 d D U . . .
O87 O 0.9841(8) 0.0254(7) 0.6065(7) 0.136(6) Uani 1 1 d . U . . .
O88 O 0.7412(9) 0.8958(9) 0.0848(6) 0.155(6) Uani 1 1 d . U . . .
O89 O 0.8134(8) 0.8045(7) 0.1767(6) 0.140(3) Uani 1 1 d D U . . .
O90 O 0.8086(8) 0.2078(7) 0.6921(7) 0.166(7) Uani 1 1 d . U . . .
O91 O 0.1144(8) 0.9376(7) 0.3826(6) 0.131(4) Uani 1 1 d D U . . .
O92 O 0.8869(9) 0.6902(8) -0.0289(7) 0.145(4) Uani 1 1 d D U . . .
O93 O 0.7708(8) 0.7369(7) 0.6342(7) 0.146(6) Uani 1 1 d . U . . .
O94 O 0.7766(8) 0.6861(7) 0.1339(6) 0.158(7) Uani 1 1 d . U . . .
O95 O 0.3001(7) 0.2511(7) 0.9714(6) 0.127(4) Uani 1 1 d D U . . .
O96 O 0.9180(8) 0.7601(8) 0.0572(7) 0.143(4) Uani 1 1 d D U . . .
O97 O 0.8325(9) 0.8439(8) 0.0899(6) 0.144(3) Uani 1 1 d D U . . .
O98 O 0.9060(10) 0.8148(8) 0.1290(7) 0.167(6) Uani 1 1 d . U . . .
O99 O 0.1769(8) 0.8384(7) 0.8092(6) 0.159(7) Uani 1 1 d . U . . .
O100 O 0.8749(7) 0.1026(7) 0.6962(6) 0.114(3) Uani 1 1 d . U . . .
N1 N 0.2563(4) 0.9127(6) 0.5249(6) 0.130(3) Uani 1 1 d . U . . .
C1 C 0.2824(5) 0.9088(6) 0.5553(4) 0.129(3) Uani 1 1 d DG U . . .
C2 C 0.3341(5) 0.8948(6) 0.5400(4) 0.133(3) Uani 1 1 d G U . . .
H2 H 0.351951 0.892097 0.560842 0.159 Uiso 1 1 calc DR . . . .
C3 C 0.3598(4) 0.8847(6) 0.4943(4) 0.139(3) Uani 1 1 d DG U . . .
C4 C 0.3337(6) 0.8886(6) 0.4639(3) 0.136(3) Uani 1 1 d G U . . .
H4 H 0.351269 0.881655 0.432619 0.163 Uiso 1 1 calc R . . . .
C5 C 0.2820(6) 0.9026(6) 0.4791(5) 0.133(3) Uani 1 1 d DG U . . .
N2 N 0.9386(7) 0.4058(8) 0.1950(3) 0.127(3) Uani 1 1 d . U . . .
C6 C 0.9311(7) 0.4505(6) 0.2116(6) 0.128(3) Uani 1 1 d DG U . . .
C7 C 0.9276(7) 0.4577(5) 0.2562(7) 0.127(3) Uani 1 1 d G U . . .
H7 H 0.922452 0.488263 0.267525 0.153 Uiso 1 1 calc R . . . .
C8 C 0.9316(7) 0.4203(8) 0.2841(4) 0.126(3) Uani 1 1 d DG U . . .
C9 C 0.9391(7) 0.3756(6) 0.2675(6) 0.127(3) Uani 1 1 d G U . . .
H9 H 0.941828 0.350011 0.286599 0.152 Uiso 1 1 calc R . . . .
C10 C 0.9426(7) 0.3683(5) 0.2229(7) 0.127(3) Uani 1 1 d DG U . . .
N3 N 0.5076(11) 0.3338(4) 0.9044(6) 0.141(3) Uani 1 1 d . U . . .
C11 C 0.5510(6) 0.3474(8) 0.8875(6) 0.142(3) Uani 1 1 d DG U . . .
C12 C 0.5482(7) 0.3939(10) 0.8790(6) 0.144(3) Uani 1 1 d G U . . .
H12 H 0.577872 0.403213 0.867522 0.173 Uiso 1 1 calc R . . . .
C13 C 0.5021(11) 0.4269(4) 0.8874(7) 0.146(3) Uani 1 1 d DG U . . .
C14 C 0.4588(6) 0.4133(7) 0.9043(7) 0.143(3) Uani 1 1 d G U . . .
H14 H 0.427248 0.435867 0.910021 0.172 Uiso 1 1 calc R . . . .
C15 C 0.4615(7) 0.3668(9) 0.9127(6) 0.140(3) Uani 1 1 d DG U . . .
N4 N 0.6750(4) 0.8437(6) 0.3963(6) 0.141(3) Uani 1 1 d . U . . .
C16 C 0.6475(7) 0.8424(6) 0.3681(4) 0.141(3) Uani 1 1 d DG U . . .
C17 C 0.5970(7) 0.8460(7) 0.3864(5) 0.144(3) Uani 1 1 d G U . . .
H17 H 0.578230 0.845051 0.367076 0.173 Uiso 1 1 calc R . . . .
C18 C 0.5741(4) 0.8509(6) 0.4328(6) 0.143(3) Uani 1 1 d DG U . . .
C19 C 0.6016(6) 0.8522(6) 0.4611(4) 0.142(3) Uani 1 1 d G U . . .
H19 H 0.585931 0.855599 0.492829 0.170 Uiso 1 1 calc DR . . . .
C20 C 0.6520(5) 0.8486(6) 0.4428(5) 0.139(3) Uani 1 1 d DG U . . .
C21 C 0.2912(7) 0.2946(8) 0.9765(10) 0.131(4) Uani 1 1 d D U . . .
C22 C 0.1589(7) 0.9682(10) 0.7388(5) 0.118(3) Uani 1 1 d D U . . .
C23 C 0.1587(8) 0.9380(11) 0.3644(7) 0.130(4) Uani 1 1 d D U . . .
C24 C 0.2509(8) 0.9197(6) 0.6034(4) 0.125(3) Uani 1 1 d D U . . .
C25 C 0.2010(9) 0.9205(6) 0.6181(6) 0.123(3) Uani 1 1 d G U . . .
H25 H 0.187386 0.909866 0.598294 0.148 Uiso 1 1 calc R . . . .
C26 C 0.1711(5) 0.9370(6) 0.6617(7) 0.121(3) Uani 1 1 d G U . . .
H26 H 0.137063 0.937598 0.671714 0.145 Uiso 1 1 calc R . . . .
C27 C 0.1911(8) 0.9526(6) 0.6906(4) 0.121(4) Uani 1 1 d DG U . . .
C28 C 0.2410(9) 0.9517(6) 0.6759(7) 0.121(3) Uani 1 1 d G U . . .
H28 H 0.254594 0.962403 0.695678 0.146 Uiso 1 1 calc R . . . .
C29 C 0.2708(5) 0.9353(7) 0.6323(8) 0.127(3) Uani 1 1 d G U . . .
H29 H 0.304918 0.934672 0.622258 0.152 Uiso 1 1 calc R . . . .
C30 C 0.9510(11) 0.2453(5) 0.6482(6) 0.118(3) Uani 1 1 d D U . . .
C31 C 0.7432(6) 0.2088(7) 0.8384(10) 0.127(3) Uani 1 1 d D U . . .
C32 C 0.0910(9) 1.0198(9) 0.9276(8) 0.118(6) Uani 1 1 d D U . . .
H32A H 0.064519 1.025955 0.913988 0.178 Uiso 1 1 calc DGR . . . .
H32B H 0.095340 1.049415 0.935092 0.178 Uiso 1 1 calc GR . . . .
H32C H 0.082104 1.002828 0.955216 0.178 Uiso 1 1 calc DGR . . . .
C33 C 0.7588(7) 0.8647(10) 0.5627(7) 0.129(3) Uani 1 1 d D U . . .
C34 C -0.0611(10) 0.9021(10) 0.9572(9) 0.136(9) Uani 1 1 d D U . . .
H34A H -0.080061 0.935146 0.962009 0.204 Uiso 1 1 calc GR . . . .
H34B H -0.059996 0.888991 0.986291 0.204 Uiso 1 1 calc GR . . . .
H34C H -0.077138 0.885158 0.943444 0.204 Uiso 1 1 calc GR . . . .
C35 C 0.2506(8) 0.9090(6) 0.4490(7) 0.131(3) Uani 1 1 d D U . . .
C36 C 0.2692(6) 0.9185(6) 0.4039(8) 0.132(4) Uani 1 1 d G U . . .
H36 H 0.302832 0.919110 0.391399 0.159 Uiso 1 1 calc R . . . .
C37 C 0.2387(9) 0.9269(6) 0.3770(4) 0.131(4) Uani 1 1 d G U . . .
H37 H 0.251383 0.933351 0.346148 0.157 Uiso 1 1 calc R . . . .
C38 C 0.1895(8) 0.9260(6) 0.3953(7) 0.131(4) Uani 1 1 d DG U . . .
C39 C 0.1709(6) 0.9166(6) 0.4404(8) 0.131(4) Uani 1 1 d G U . . .
H39 H 0.137287 0.915906 0.452877 0.157 Uiso 1 1 calc R . . . .
C40 C 0.2015(9) 0.9081(6) 0.4673(4) 0.132(4) Uani 1 1 d G U . . .
H40 H 0.188737 0.901665 0.498129 0.159 Uiso 1 1 calc R . . . .
C41 C 0.7681(8) 0.8219(11) 0.1814(5) 0.139(3) Uani 1 1 d D U . . .
C42 C 0.2585(9) 0.9173(9) 0.8036(8) 0.117(7) Uani 1 1 d D U . . .
H42A H 0.288312 0.910986 0.812742 0.176 Uiso 1 1 calc GR . . . .
H42B H 0.263460 0.933968 0.775530 0.176 Uiso 1 1 calc GR . . . .
H42C H 0.252397 0.887688 0.798739 0.176 Uiso 1 1 calc GR . . . .
C43 C 0.9662(11) 0.1933(6) 0.1371(8) 0.126(4) Uani 1 1 d D U . . .
C44 C 0.6928(6) 0.2440(8) 0.8489(6) 0.132(4) Uani 1 1 d D U . . .
C45 C 0.6902(7) 0.2904(9) 0.8555(6) 0.135(3) Uani 1 1 d G U . . .
H45 H 0.719775 0.298993 0.851581 0.162 Uiso 1 1 calc R . . . .
C46 C 0.6444(10) 0.3242(5) 0.8680(6) 0.139(3) Uani 1 1 d G U . . .
H46 H 0.642588 0.355892 0.872581 0.167 Uiso 1 1 calc R . . . .
C47 C 0.6011(6) 0.3116(8) 0.8738(6) 0.139(3) Uani 1 1 d DG U . . .
C48 C 0.6037(7) 0.2652(10) 0.8671(6) 0.139(4) Uani 1 1 d G U . . .
H48 H 0.574135 0.256648 0.871098 0.167 Uiso 1 1 calc R . . . .
C49 C 0.6495(10) 0.2314(5) 0.8547(6) 0.134(3) Uani 1 1 d G U . . .
H49 H 0.651321 0.199749 0.850098 0.161 Uiso 1 1 calc R . . . .
C50 C 0.9259(7) 0.6133(4) 0.5870(5) 0.118(3) Uani 1 1 d D U . . .
C51 C 0.9148(7) 0.5777(5) 0.6150(4) 0.117(3) Uani 1 1 d DG U . . .
H51 H 0.906441 0.582064 0.646742 0.140 Uiso 1 1 calc R . . . .
C52 C 0.9161(7) 0.5359(5) 0.5966(6) 0.114(3) Uani 1 1 d G U . . .
H52 H 0.908577 0.511581 0.615781 0.137 Uiso 1 1 calc R . . . .
C53 C 0.9284(7) 0.5295(5) 0.5502(6) 0.113(3) Uani 1 1 d DG U . . .
C54 C 0.9394(7) 0.5651(6) 0.5222(4) 0.115(3) Uani 1 1 d G U . . .
H54 H 0.947826 0.560771 0.490424 0.138 Uiso 1 1 calc R . . . .
C55 C 0.9382(7) 0.6070(5) 0.5405(4) 0.115(3) Uani 1 1 d DG U . . .
H55 H 0.945689 0.631254 0.521384 0.138 Uiso 1 1 calc R . . . .
C56 C 0.2450(6) 0.8440(6) 0.9152(10) 0.126(3) Uani 1 1 d D U . . .
C57 C -0.0158(9) 1.0092(9) 0.9011(8) 0.122(7) Uani 1 1 d D U . . .
H57A H -0.024330 1.036674 0.883771 0.182 Uiso 1 1 calc GR . . . .
H57B H -0.001670 1.016871 0.923158 0.182 Uiso 1 1 calc DGR . . . .
H57C H -0.045810 0.999818 0.916887 0.182 Uiso 1 1 calc GR . . . .
C58 C 0.0339(9) 0.9378(9) 0.9926(8) 0.114(7) Uani 1 1 d D U . . .
H58A H 0.038753 0.966269 0.977395 0.172 Uiso 1 1 calc DGR . . . .
H58B H 0.039438 0.937680 1.021788 0.172 Uiso 1 1 calc GR . . . .
H58C H -0.000170 0.936746 0.997352 0.172 Uiso 1 1 calc GR . . . .
C59 C 0.2954(5) 0.8091(5) 0.9037(6) 0.133(3) Uani 1 1 d D U . . .
C60 C 0.2977(5) 0.7633(5) 0.9155(5) 0.136(3) Uani 1 1 d DG U . . .
H60 H 0.268005 0.755257 0.931215 0.163 Uiso 1 1 calc R . . . .
C61 C 0.3434(5) 0.7293(4) 0.9045(6) 0.140(3) Uani 1 1 d DG U . . .
H61 H 0.344936 0.698058 0.912570 0.168 Uiso 1 1 calc DR . . . .
C62 C 0.3868(5) 0.7411(5) 0.8815(6) 0.141(3) Uani 1 1 d DG U . . .
C63 C 0.3845(5) 0.7869(5) 0.8696(6) 0.140(4) Uani 1 1 d DG U . . .
H63 H 0.414212 0.794939 0.853947 0.168 Uiso 1 1 calc R . . . .
C64 C 0.3388(5) 0.8209(4) 0.8807(6) 0.133(3) Uani 1 1 d DG U . . .
H64 H 0.337280 0.852139 0.872592 0.160 Uiso 1 1 calc R . . . .
C65 C 0.9302(8) 0.4242(9) 0.3324(3) 0.126(3) Uani 1 1 d D U . . .
C66 C 0.9004(7) 0.4648(7) 0.3583(7) 0.126(3) Uani 1 1 d G U . . .
H66 H 0.880502 0.489035 0.345927 0.152 Uiso 1 1 calc R . . . .
C67 C 0.8999(7) 0.4698(6) 0.4023(6) 0.124(3) Uani 1 1 d G U . . .
H67 H 0.879558 0.497449 0.420072 0.149 Uiso 1 1 calc R . . . .
C68 C 0.9290(8) 0.4342(8) 0.4205(4) 0.121(3) Uani 1 1 d DG U . . .
C69 C 0.9588(7) 0.3937(7) 0.3945(7) 0.123(3) Uani 1 1 d G U . . .
H69 H 0.978707 0.369414 0.406911 0.148 Uiso 1 1 calc R . . . .
C70 C 0.9593(7) 0.3887(6) 0.3505(6) 0.125(3) Uani 1 1 d G U . . .
C71 C 0.9414(7) 0.3215(6) 0.1603(7) 0.126(4) Uani 1 1 d . U . . .
H71 H 0.930278 0.350039 0.147043 0.151 Uiso 1 1 calc R . . . .
C72 C 0.9523(8) 0.3220(6) 0.2002(7) 0.126(3) Uani 1 1 d DG U . . .
C73 C 0.9686(7) 0.2803(9) 0.2196(5) 0.128(3) Uani 1 1 d G U . . .
H73 H 0.976061 0.280613 0.246814 0.153 Uiso 1 1 calc R . . . .
C74 C 0.9739(7) 0.2381(6) 0.1991(7) 0.128(4) Uani 1 1 d G U . . .
H74 H 0.985019 0.209554 0.212329 0.154 Uiso 1 1 calc R . . . .
C75 C 0.9630(8) 0.2376(6) 0.1592(7) 0.126(4) Uani 1 1 d DG U . . .
C76 C 0.9467(7) 0.2793(9) 0.1398(5) 0.126(4) Uani 1 1 d G U . . .
H76 H 0.939236 0.278978 0.112557 0.151 Uiso 1 1 calc R . . . .
C77 C 0.8405(11) 0.1185(9) 0.8899(8) 0.131(7) Uani 1 1 d D U . . .
H77A H 0.871807 0.093831 0.885402 0.197 Uiso 1 1 calc GR . . . .
H77B H 0.812414 0.105689 0.903984 0.197 Uiso 1 1 calc GR . . . .
H77C H 0.838903 0.143771 0.909592 0.197 Uiso 1 1 calc GR . . . .
C78 C 0.8887(10) 0.7919(10) 0.7578(9) 0.141(7) Uani 1 1 d D U . . .
H78A H 0.894480 0.775302 0.784170 0.212 Uiso 1 1 calc GR . . . .
H78B H 0.867661 0.823867 0.767276 0.212 Uiso 1 1 calc GR . . . .
H78C H 0.920682 0.792709 0.735882 0.212 Uiso 1 1 calc GR . . . .
C79 C 0.8379(10) 0.2886(9) 0.7800(9) 0.129(8) Uani 1 1 d D U . . .
H79A H 0.816543 0.290569 0.761366 0.193 Uiso 1 1 calc GR . . . .
H79B H 0.860146 0.308269 0.767964 0.193 Uiso 1 1 calc GR . . . .
H79C H 0.817254 0.299373 0.811073 0.193 Uiso 1 1 calc GR . . . .
C80 C 0.9238(12) 0.6594(6) 0.6068(6) 0.116(3) Uani 1 1 d D U . . .
C81 C 0.4164(7) 0.3491(9) 0.9267(6) 0.139(4) Uani 1 1 d D U . . .
C82 C 0.3692(10) 0.3786(5) 0.9483(7) 0.138(4) Uani 1 1 d G U . . .
H82 H 0.364420 0.411234 0.951089 0.165 Uiso 1 1 calc R . . . .
C83 C 0.3291(6) 0.3603(8) 0.9657(6) 0.135(4) Uani 1 1 d G U . . .
H83 H 0.296859 0.380447 0.980368 0.162 Uiso 1 1 calc R . . . .
C84 C 0.3362(7) 0.3126(9) 0.9615(6) 0.130(4) Uani 1 1 d DG U . . .
C85 C 0.3833(10) 0.2831(5) 0.9400(7) 0.134(4) Uani 1 1 d G U . . .
H85 H 0.388153 0.250466 0.937159 0.161 Uiso 1 1 calc R . . . .
C86 C 0.4235(6) 0.3014(8) 0.9226(6) 0.136(4) Uani 1 1 d G U . . .
H86 H 0.455714 0.281252 0.907878 0.163 Uiso 1 1 calc R . . . .
C87 C 0.9252(6) 0.3318(5) 0.6403(4) 0.116(3) Uani 1 1 d D U . . .
H87 H 0.911486 0.335623 0.672270 0.139 Uiso 1 1 calc R . . . .
C88 C 0.9490(6) 0.2875(4) 0.6198(4) 0.117(3) Uani 1 1 d DG U . . .
C89 C 0.9691(6) 0.2819(5) 0.5731(5) 0.117(3) Uani 1 1 d DG U . . .
H89 H 0.985319 0.251585 0.559064 0.140 Uiso 1 1 calc R . . . .
C90 C 0.9654(7) 0.3208(7) 0.5469(4) 0.116(3) Uani 1 1 d G U . . .
H90 H 0.979118 0.317027 0.514952 0.139 Uiso 1 1 calc R . . . .
C91 C 0.9416(7) 0.3652(5) 0.5674(6) 0.114(3) Uani 1 1 d DG U . . .
C92 C 0.9215(6) 0.3707(4) 0.6141(6) 0.116(3) Uani 1 1 d G U . . .
H92 H 0.905284 0.401067 0.628157 0.139 Uiso 1 1 calc R . . . .
C93 C 0.8124(10) 0.6631(9) 0.7210(9) 0.139(7) Uani 1 1 d D U . . .
H93A H 0.784381 0.677956 0.710071 0.208 Uiso 1 1 calc GR . . . .
H93B H 0.800904 0.646506 0.748235 0.208 Uiso 1 1 calc GR . . . .
H93C H 0.838326 0.640954 0.697607 0.208 Uiso 1 1 calc GR . . . .
C94 C 0.1600(10) 0.9443(9) 1.0040(8) 0.119(7) Uani 1 1 d D U . . .
H94A H 0.134698 0.937446 1.030444 0.179 Uiso 1 1 calc GR . . . .
H94B H 0.154493 0.978140 1.002611 0.179 Uiso 1 1 calc GR . . . .
H94C H 0.193137 0.929497 1.006325 0.179 Uiso 1 1 calc GR . . . .
C95 C 1.0176(10) 0.0434(9) 0.6871(9) 0.136(7) Uani 1 1 d D U . . .
H95A H 1.048380 0.034762 0.661370 0.205 Uiso 1 1 calc GR . . . .
H95B H 1.006793 0.015537 0.697276 0.205 Uiso 1 1 calc GR . . . .
H95C H 1.023535 0.057243 0.711765 0.205 Uiso 1 1 calc GR . . . .
C96 C 0.7458(10) 0.1307(9) 0.7465(9) 0.131(8) Uani 1 1 d D U . . .
H96A H 0.764680 0.145245 0.720877 0.197 Uiso 1 1 calc GR . . . .
H96B H 0.723604 0.154773 0.769886 0.197 Uiso 1 1 calc GR . . . .
H96C H 0.726026 0.114888 0.736308 0.197 Uiso 1 1 calc GR . . . .
C97 C 0.9369(7) 0.3999(5) 0.4920(7) 0.117(3) Uani 1 1 d . U . . .
H97 H 0.938949 0.370805 0.479573 0.140 Uiso 1 1 calc R . . . .
C98 C 0.9307(7) 0.4397(8) 0.4672(4) 0.119(3) Uani 1 1 d DG U . . .
C99 C 0.9278(7) 0.4823(5) 0.4854(6) 0.116(3) Uani 1 1 d G U . . .
H99 H 0.923555 0.509472 0.468497 0.139 Uiso 1 1 calc R . . . .
C100 C 0.9310(7) 0.4851(5) 0.5285(7) 0.115(3) Uani 1 1 d DG U . . .
N5 N 0.9372(6) 0.4453(8) 0.5533(3) 0.115(3) Uani 1 1 d G U . . .
C101 C 0.9401(7) 0.4027(6) 0.5350(6) 0.115(3) Uani 1 1 d DG U . . .
C102 C 0.5251(5) 0.6849(6) 0.8444(6) 0.143(3) Uani 1 1 d D U . . .
N6 N 0.4786(7) 0.7175(4) 0.8542(6) 0.143(3) Uani 1 1 d G U . . .
C103 C 0.4357(5) 0.7030(4) 0.8701(6) 0.144(3) Uani 1 1 d DG U . . .
C104 C 0.4393(5) 0.6559(5) 0.8761(6) 0.146(3) Uani 1 1 d G U . . .
H104 H 0.410010 0.646021 0.886939 0.176 Uiso 1 1 calc DR . . . .
C105 C 0.4858(6) 0.6233(3) 0.8663(6) 0.148(3) Uani 1 1 d DG U . . .
C106 C 0.5287(5) 0.6378(5) 0.8504(6) 0.147(3) Uani 1 1 d G U . . .
H106 H 0.560493 0.615524 0.843724 0.176 Uiso 1 1 calc R . . . .
C107 C 0.8950(10) 0.0282(9) 0.7980(9) 0.130(7) Uani 1 1 d D U . . .
H10A H 0.877052 0.010304 0.820762 0.195 Uiso 1 1 calc GR . . . .
H10B H 0.910536 0.045533 0.812070 0.195 Uiso 1 1 calc GR . . . .
H10C H 0.920832 0.006879 0.773885 0.195 Uiso 1 1 calc GR . . . .
C108 C 0.7912(12) 0.7673(10) -0.0813(8) 0.159(8) Uani 1 1 d D U . . .
H10D H 0.812211 0.788538 -0.089070 0.238 Uiso 1 1 calc GR . . . .
H10E H 0.757160 0.784500 -0.079987 0.238 Uiso 1 1 calc GR . . . .
H10F H 0.804400 0.741771 -0.104346 0.238 Uiso 1 1 calc GR . . . .
C109 C 0.6887(7) 0.7658(8) 0.7843(10) 0.131(3) Uani 1 1 d D U . . .
C110 C 0.9204(7) 0.5212(9) 0.1104(5) 0.134(3) Uani 1 1 d . U . . .
H110 H 0.917531 0.516912 0.081600 0.161 Uiso 1 1 calc R . . . .
C111 C 0.9266(7) 0.5627(7) 0.1221(7) 0.132(4) Uani 1 1 d DG U . . .
C112 C 0.9307(7) 0.5689(6) 0.1642(8) 0.133(3) Uani 1 1 d G U . . .
H112 H 0.934991 0.597320 0.172163 0.160 Uiso 1 1 calc R . . . .
C113 C 0.9287(7) 0.5336(8) 0.1946(5) 0.132(3) Uani 1 1 d G U . . .
H113 H 0.931548 0.537804 0.223339 0.158 Uiso 1 1 calc R . . . .
C114 C 0.9225(7) 0.4920(6) 0.1829(7) 0.128(3) Uani 1 1 d DG U . . .
C115 C 0.9183(7) 0.4858(5) 0.1408(8) 0.134(3) Uani 1 1 d G U . . .
H115 H 0.914087 0.457395 0.132777 0.160 Uiso 1 1 calc R . . . .
C116 C 0.8882(11) 0.7629(9) 0.5202(8) 0.136(8) Uani 1 1 d D U . . .
H11A H 0.876473 0.787576 0.501312 0.204 Uiso 1 1 calc GR . . . .
H11B H 0.868246 0.740895 0.525605 0.204 Uiso 1 1 calc GR . . . .
H11C H 0.923241 0.746427 0.504911 0.204 Uiso 1 1 calc GR . . . .
C117 C 0.6820(11) 0.8030(10) 0.1148(9) 0.153(8) Uani 1 1 d D U . . .
H11D H 0.656433 0.801967 0.101598 0.230 Uiso 1 1 calc GR . . . .
H11E H 0.668023 0.827875 0.138633 0.230 Uiso 1 1 calc GR . . . .
H11F H 0.692995 0.772978 0.127720 0.230 Uiso 1 1 calc GR . . . .
C118 C 0.7616(6) 0.8092(6) 0.2625(8) 0.140(4) Uani 1 1 d . U . . .
H118 H 0.796243 0.793691 0.253077 0.168 Uiso 1 1 calc R . . . .
C119 C 0.7379(9) 0.8250(7) 0.2305(4) 0.139(4) Uani 1 1 d DG U . . .
C120 C 0.6872(10) 0.8476(7) 0.2443(7) 0.140(3) Uani 1 1 d G U . . .
H120 H 0.671060 0.858424 0.222445 0.169 Uiso 1 1 calc R . . . .
C121 C 0.6601(6) 0.8545(6) 0.2900(9) 0.143(3) Uani 1 1 d G U . . .
H121 H 0.625437 0.870040 0.299382 0.172 Uiso 1 1 calc R . . . .
C122 C 0.6837(9) 0.8388(7) 0.3219(4) 0.141(3) Uani 1 1 d DG U . . .
C123 C 0.7345(9) 0.8161(7) 0.3082(7) 0.140(4) Uani 1 1 d G U . . .
H123 H 0.750620 0.805307 0.330015 0.168 Uiso 1 1 calc R . . . .
C124 C 0.9943(10) 0.7362(10) 0.6568(9) 0.138(7) Uani 1 1 d D U . . .
H12A H 0.990829 0.761278 0.677603 0.207 Uiso 1 1 calc GR . . . .
H12B H 1.017961 0.738886 0.627284 0.207 Uiso 1 1 calc GR . . . .
H12C H 1.006640 0.705890 0.668770 0.207 Uiso 1 1 calc GR . . . .
C125 C 0.8785(12) 0.7218(11) 0.1797(8) 0.169(8) Uani 1 1 d D U . . .
H12D H 0.886510 0.688267 0.184946 0.253 Uiso 1 1 d R . . . .
H12E H 0.842580 0.736037 0.193206 0.253 Uiso 1 1 d R . . . .
H12F H 0.896420 0.736397 0.193546 0.253 Uiso 1 1 d R . . . .
C126 C 0.9316(12) 0.7734(10) 0.0112(8) 0.157(6) Uani 1 1 d D U . . .
H12G H 0.966950 0.758128 -0.004024 0.236 Uiso 1 1 calc GR . . . .
H12H H 0.925498 0.807393 0.010596 0.236 Uiso 1 1 calc GR . . . .
H12I H 0.911573 0.763963 -0.004224 0.236 Uiso 1 1 calc GR . . . .
C127 C 0.1410(10) 0.7791(9) 0.9212(9) 0.127(7) Uani 1 1 d D U . . .
H12J H 0.163526 0.765122 0.938426 0.190 Uiso 1 1 calc GR . . . .
H12K H 0.160583 0.781210 0.889712 0.190 Uiso 1 1 calc GR . . . .
H12L H 0.119035 0.759645 0.922563 0.190 Uiso 1 1 calc GR . . . .
C128 C 0.9124(11) 0.1506(10) 0.5943(9) 0.147(8) Uani 1 1 d D U . . .
H12M H 0.881061 0.169221 0.615739 0.220 Uiso 1 1 calc GR . . . .
H12N H 0.905415 0.129498 0.575991 0.220 Uiso 1 1 calc GR . . . .
H12O H 0.929282 0.171486 0.574689 0.220 Uiso 1 1 calc GR . . . .
C129 C 0.9085(11) 0.8423(10) 0.6483(9) 0.144(6) Uani 1 1 d D U . . .
H12P H 0.883531 0.872710 0.657075 0.215 Uiso 1 1 calc GR . . . .
H12Q H 0.941863 0.846548 0.638177 0.215 Uiso 1 1 calc GR . . . .
H12R H 0.905115 0.822354 0.674215 0.215 Uiso 1 1 calc GR . . . .
C130 C 0.0487(11) 0.9004(9) 0.7593(8) 0.130(8) Uani 1 1 d D U . . .
H13A H 0.068128 0.867445 0.754215 0.196 Uiso 1 1 calc GR . . . .
H13B H 0.063293 0.918183 0.734180 0.196 Uiso 1 1 calc GR . . . .
H13C H 0.014295 0.903305 0.761288 0.196 Uiso 1 1 calc GR . . . .
C131 C 0.8278(12) 0.5986(10) 0.0313(9) 0.157(8) Uani 1 1 d D U . . .
H13D H 0.794120 0.599930 0.036021 0.188 Uiso 1 1 calc R . . . .
H13E H 0.847807 0.574480 0.043813 0.188 Uiso 1 1 calc R . . . .
C132 C 0.9382(11) -0.0321(8) 0.6822(9) 0.149(8) Uani 1 1 d D U . . .
H13F H 0.925890 -0.045995 0.711076 0.224 Uiso 1 1 calc GR . . . .
H13G H 0.974486 -0.039119 0.673306 0.224 Uiso 1 1 calc GR . . . .
H13H H 0.929162 -0.045121 0.659086 0.224 Uiso 1 1 calc GR . . . .
C133 C 0.0759(11) 1.0723(9) 0.8195(9) 0.136(8) Uani 1 1 d D U . . .
H13I H 0.047442 1.085975 0.846142 0.205 Uiso 1 1 d R . . . .
H13J H 0.065342 1.076895 0.792592 0.205 Uiso 1 1 d R . . . .
H13K H 0.102122 1.087395 0.816132 0.205 Uiso 1 1 d R . . . .
C134 C 0.8170(12) 0.8464(10) -0.0131(9) 0.162(7) Uani 1 1 d D U . . .
H13L H 0.852229 0.830767 -0.028482 0.243 Uiso 1 1 calc GR . . . .
H13M H 0.813410 0.877432 -0.001451 0.243 Uiso 1 1 calc GR . . . .
H13N H 0.798400 0.849440 -0.034457 0.243 Uiso 1 1 calc GR . . . .
C135 C 0.7590(11) 0.8405(10) 0.8357(8) 0.150(8) Uani 1 1 d D U . . .
H13O H 0.731841 0.831034 0.857879 0.226 Uiso 1 1 calc GR . . . .
H13P H 0.751256 0.874589 0.836898 0.226 Uiso 1 1 calc GR . . . .
H13Q H 0.789989 0.826895 0.842703 0.226 Uiso 1 1 calc GR . . . .
C136 C 0.8026(10) 0.8991(10) 0.7266(10) 0.155(7) Uani 1 1 d D U . . .
H13R H 0.789826 0.908269 0.758788 0.232 Uiso 1 1 calc GR . . . .
H13S H 0.810687 0.925450 0.709024 0.232 Uiso 1 1 calc GR . . . .
H13T H 0.832661 0.872606 0.720470 0.232 Uiso 1 1 calc GR . . . .
C137 C 0.9139(11) 0.7132(10) -0.0688(9) 0.157(7) Uani 1 1 d D U . . .
H13U H 0.934648 0.689539 -0.093117 0.236 Uiso 1 1 calc GR . . . .
H13V H 0.935007 0.728350 -0.059938 0.236 Uiso 1 1 calc GR . . . .
H13W H 0.889646 0.736568 -0.079411 0.236 Uiso 1 1 calc GR . . . .
C138 C 1.0137(11) 0.6605(11) -0.0179(9) 0.170(8) Uani 1 1 d D U . . .
H13X H 1.037838 0.651811 -0.001481 0.254 Uiso 1 1 calc GR . . . .
H13Y H 1.016845 0.688965 -0.033941 0.254 Uiso 1 1 calc GR . . . .
H H 1.020175 0.635141 -0.039633 0.254 Uiso 1 1 calc GR . . . .
C139 C 0.8408(12) 0.8908(10) 0.0863(10) 0.166(8) Uani 1 1 d D U . . .
H13Z H 0.829474 0.905782 0.116558 0.248 Uiso 1 1 calc GR . . . .
HA H 0.822104 0.910083 0.067982 0.248 Uiso 1 1 calc GR . . . .
HB H 0.876387 0.887614 0.072122 0.248 Uiso 1 1 calc GR . . . .
C140 C 0.9299(12) 0.5999(8) 0.0885(7) 0.136(3) Uani 1 1 d D U . . .
C141 C 0.6790(6) 0.8760(6) 0.5474(5) 0.134(3) Uani 1 1 d D U . . .
H141 H 0.661646 0.888786 0.577325 0.161 Uiso 1 1 calc R . . . .
C142 C 0.7307(6) 0.8618(6) 0.5319(5) 0.133(3) Uani 1 1 d DG U . . .
C143 C 0.7561(5) 0.8431(6) 0.4882(5) 0.134(3) Uani 1 1 d DG U . . .
H143 H 0.791508 0.833422 0.477583 0.161 Uiso 1 1 calc R . . . .
C144 C 0.7298(8) 0.8384(6) 0.4599(4) 0.136(3) Uani 1 1 d G U . . .
H144 H 0.747167 0.825594 0.429968 0.163 Uiso 1 1 calc R . . . .
C145 C 0.6781(8) 0.8525(7) 0.4754(6) 0.138(3) Uani 1 1 d DG U . . .
C146 C 0.6527(5) 0.8713(6) 0.5191(7) 0.138(3) Uani 1 1 d G U . . .
H146 H 0.617304 0.880959 0.529708 0.165 Uiso 1 1 calc R . . . .
C147 C 1.0472(10) 0.1573(10) 0.7095(10) 0.151(8) Uani 1 1 d D U . . .
H14A H 1.052574 0.128765 0.726249 0.226 Uiso 1 1 calc GR . . . .
H14B H 1.046618 0.183606 0.727271 0.226 Uiso 1 1 calc GR . . . .
H14C H 1.074261 0.153224 0.680710 0.226 Uiso 1 1 calc GR . . . .
C148 C 0.9471(10) 0.1172(8) 0.7887(9) 0.130(6) Uani 1 1 d D U . . .
H14D H 0.943029 0.106700 0.819450 0.194 Uiso 1 1 calc GR . . . .
H14E H 0.982599 0.111443 0.771928 0.194 Uiso 1 1 calc GR . . . .
H14F H 0.932434 0.100065 0.773550 0.194 Uiso 1 1 calc GR . . . .
C149 C 0.8222(12) 0.9545(9) 0.6139(9) 0.156(9) Uani 1 1 d D U . . .
H14G H 0.792178 0.978273 0.612475 0.235 Uiso 1 1 calc GR . . . .
H14H H 0.849584 0.953484 0.585919 0.235 Uiso 1 1 calc GR . . . .
H14I H 0.831220 0.962237 0.639534 0.235 Uiso 1 1 calc GR . . . .
C150 C 0.6685(10) 0.8423(10) 0.6844(9) 0.138(8) Uani 1 1 d D U . . .
H15A H 0.687009 0.811798 0.668571 0.207 Uiso 1 1 calc GR . . . .
H15B H 0.652946 0.863037 0.664730 0.207 Uiso 1 1 calc GR . . . .
H15C H 0.642751 0.838355 0.711960 0.207 Uiso 1 1 calc GR . . . .
C151 C 0.6455(8) 0.7460(9) 0.7998(6) 0.134(4) Uani 1 1 d D U . . .
C152 C 0.5978(10) 0.7730(5) 0.8025(6) 0.136(3) Uani 1 1 d G U . . .
H152 H 0.592449 0.804517 0.793906 0.164 Uiso 1 1 calc R . . . .
C153 C 0.5580(6) 0.7541(9) 0.8178(6) 0.139(4) Uani 1 1 d G U . . .
H153 H 0.525442 0.772544 0.819640 0.167 Uiso 1 1 calc R . . . .
C154 C 0.5659(8) 0.7080(9) 0.8304(6) 0.140(3) Uani 1 1 d DG U . . .
C155 C 0.6135(11) 0.6809(5) 0.8277(6) 0.141(3) Uani 1 1 d G U . . .
H155 H 0.618901 0.649477 0.836320 0.169 Uiso 1 1 calc R . . . .
C156 C 0.6533(6) 0.6999(9) 0.8124(6) 0.136(3) Uani 1 1 d G U . . .
H156 H 0.685909 0.681449 0.810586 0.163 Uiso 1 1 calc R . . . .
C157 C 0.4925(11) 0.5720(4) 0.8672(7) 0.148(3) Uani 1 1 d D U . . .
C158 C 0.4501(7) 0.5569(8) 0.8818(7) 0.152(3) Uani 1 1 d G U . . .
H158 H 0.418138 0.578662 0.887338 0.183 Uiso 1 1 calc R . . . .
C159 C 0.4543(8) 0.5097(9) 0.8883(6) 0.152(3) Uani 1 1 d G U . . .
H159 H 0.425230 0.499364 0.898330 0.182 Uiso 1 1 calc R . . . .
C160 C 0.5010(11) 0.4778(4) 0.8802(7) 0.149(3) Uani 1 1 d DG U . . .
C161 C 0.5434(7) 0.4930(7) 0.8656(6) 0.152(4) Uani 1 1 d G U . . .
H161 H 0.575349 0.471215 0.860071 0.183 Uiso 1 1 calc R . . . .
C162 C 0.5392(8) 0.5401(9) 0.8591(6) 0.152(4) Uani 1 1 d G U . . .
H162 H 0.568259 0.550513 0.849079 0.182 Uiso 1 1 calc R . . . .
C163 C 0.4160(4) 0.8751(7) 0.4758(4) 0.140(3) Uani 1 1 d D U . . .
C164 C 0.4433(5) 0.8692(6) 0.5055(4) 0.145(3) Uani 1 1 d DG U . . .
H164 H 0.426935 0.869964 0.537086 0.175 Uiso 1 1 calc DR . . . .
C165 C 0.4945(5) 0.8620(6) 0.4889(6) 0.147(3) Uani 1 1 d G U . . .
H165 H 0.513144 0.857911 0.509187 0.177 Uiso 1 1 calc DR . . . .
C166 C 0.5185(4) 0.8608(7) 0.4427(6) 0.145(3) Uani 1 1 d DG U . . .
C167 C 0.4912(5) 0.8668(6) 0.4130(5) 0.146(4) Uani 1 1 d G U . . .
H167 H 0.507555 0.865989 0.381442 0.175 Uiso 1 1 calc R . . . .
C168 C 0.4400(5) 0.8740(7) 0.4296(4) 0.146(4) Uani 1 1 d DG U . . .
H168 H 0.421346 0.878042 0.409340 0.175 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 V2 3.082(7) . ?
V1 O2 1.57(2) . ?
V1 O4 1.957(18) . ?
V1 O6 2.20(2) . ?
V1 O9 1.94(2) . ?
V1 O64 1.932(19) . ?
V1 O75 2.135(19) . ?
V2 O4 2.01(2) . ?
V2 O8 2.006(18) . ?
V2 O9 1.993(18) . ?
V2 O33 2.16(2) . ?
V2 O51 1.60(2) . ?
V2 O84 1.86(2) . ?
V3 V9 3.054(8) . ?
V3 O12 1.97(2) . ?
V3 O13 1.66(2) . ?
V3 O19 2.20(2) . ?
V3 O28 2.011(19) . ?
V3 O35 1.924(19) . ?
V3 O76 2.017(19) 2_666 ?
V4 V23 3.092(8) . ?
V4 O10 2.21(2) . ?
V4 O11 1.96(2) . ?
V4 O14 1.91(2) . ?
V4 O22 1.94(2) . ?
V4 O55 1.57(2) . ?
V4 O85 2.05(2) . ?
V5 V8 3.097(9) . ?
V5 O7 1.931(19) . ?
V5 O19 2.15(2) . ?
V5 O28 2.02(2) . ?
V5 O44 1.81(2) . ?
V5 O54 1.49(2) . ?
V5 O58 2.130(19) 2_666 ?
V6 V12 3.087(7) . ?
V6 O5 1.90(2) . ?
V6 O25 1.505(19) . ?
V6 O32 2.06(2) . ?
V6 O70 2.03(2) . ?
V6 O74 2.00(2) 2_666 ?
V6 O100 2.20(2) . ?
V7 V10 3.109(8) . ?
V7 O3 2.05(2) . ?
V7 O34 1.955(19) . ?
V7 O39 2.23(2) . ?
V7 O40 2.096(18) . ?
V7 O71 1.99(2) . ?
V7 O82 1.61(2) . ?
V8 O6 2.280(19) . ?
V8 O7 1.94(2) . ?
V8 O44 1.88(2) . ?
V8 O46 1.97(2) . ?
V8 O61 1.571(19) . ?
V8 O64 2.02(2) . ?
V9 O12 1.943(18) . ?
V9 O31 2.016(18) . ?
V9 O33 2.22(2) . ?
V9 O35 2.00(2) . ?
V9 O56 1.57(2) . ?
V9 O84 1.99(2) . ?
V10 O3 1.96(2) . ?
V10 O24 2.15(2) . ?
V10 O34 2.00(2) . ?
V10 O36 1.99(2) . ?
V10 O37 1.59(2) . ?
V10 O72 2.10(2) . ?
V11 V17 3.073(9) . ?
V11 O1 2.23(2) . ?
V11 O16 1.962(18) . ?
V11 O38 2.01(2) . ?
V11 O48 1.98(2) . ?
V11 O65 1.97(2) . ?
V11 O81 1.65(2) . ?
V12 O5 1.94(2) . ?
V12 O10 2.26(2) . ?
V12 O14 1.97(2) . ?
V12 O18 2.03(2) . ?
V12 O32 1.97(2) . ?
V12 O50 1.589(19) . ?
V13 V16 3.076(8) . ?
V13 O24 2.23(2) . ?
V13 O36 2.02(2) . ?
V13 O41 1.93(2) . ?
V13 O42 1.56(2) . ?
V13 O43 1.96(2) . ?
V13 O52 2.02(2) . ?
V14 V19 3.102(10) . ?
V14 O26 2.13(2) . ?
V14 O47 1.88(2) . ?
V14 O68 2.05(2) 2_666 ?
V14 O69 1.51(2) . ?
V14 O83 1.93(2) . ?
V14 O92 2.06(2) . ?
V15 V18 3.080(11) . ?
V15 O15 2.00(2) . ?
V15 O29 2.01(2) . ?
V15 O60 1.52(3) . ?
V15 O63 2.14(2) . ?
V15 O86 1.86(2) . ?
V15 O96 1.97(2) . ?
V16 O17 2.23(2) . ?
V16 O41 1.93(2) . ?
V16 O43 1.96(2) . ?
V16 O53 1.59(2) . ?
V16 O62 2.03(2) . ?
V16 O66 2.15(2) . ?
V17 O38 1.85(2) . ?
V17 O65 1.97(2) . ?
V17 O70 1.934(19) . ?
V17 O87 1.64(2) . ?
V17 O91 2.01(2) 2_666 ?
V17 O100 2.14(2) . ?
V18 O15 1.91(2) . ?
V18 O23 2.14(2) . ?
V18 O89 2.10(2) . ?
V18 O96 1.97(2) . ?
V18 O97 1.96(2) . ?
V18 O98 1.56(3) . ?
V19 O47 1.94(2) . ?
V19 O49 2.10(2) . ?
V19 O63 2.11(2) . ?
V19 O77 1.56(2) . ?
V19 O86 2.05(2) . ?
V19 O92 1.92(2) . ?
V20 V21 3.084(9) . ?
V20 O17 2.25(2) . ?
V20 O27 1.86(2) . ?
V20 O59 1.58(2) . ?
V20 O62 2.11(2) . ?
V20 O67 1.98(2) . ?
V20 O73 1.92(2) . ?
V21 O27 1.92(2) . ?
V21 O39 2.26(2) . ?
V21 O71 1.98(2) . ?
V21 O73 1.86(2) . ?
V21 O79 1.59(2) . ?
V21 O80 1.912(18) . ?
V22 V24 3.041(9) . ?
V22 O26 2.21(2) . ?
V22 O45 1.92(2) . ?
V22 O57 2.04(2) . ?
V22 O78 1.61(2) . ?
V22 O83 2.02(2) . ?
V22 O95 1.98(2) 2_666 ?
V23 O1 2.12(2) . ?
V23 O11 2.03(2) . ?
V23 O21 1.62(2) . ?
V23 O22 1.955(19) . ?
V23 O30 2.055(18) . ?
V23 O48 1.99(2) . ?
V24 O20 1.989(19) . ?
V24 O23 2.19(2) . ?
V24 O45 1.84(2) . ?
V24 O57 1.92(2) . ?
V24 O88 1.64(2) . ?
V24 O97 1.95(2) . ?
V25 O1 1.65(2) . ?
V25 O10 1.631(19) . ?
V25 O90 2.14(2) . ?
V25 O100 1.701(19) . ?
V26 O17 1.59(2) . ?
V26 O24 1.679(19) . ?
V26 O39 1.59(2) . ?
V26 O93 1.997(19) . ?
V27 O6 1.61(2) . ?
V27 O19 1.70(2) . ?
V27 O33 1.63(2) . ?
V27 O99 1.959(19) . ?
V28 O23 1.71(2) . ?
V28 O26 1.68(2) . ?
V28 O63 1.75(2) . ?
V28 O94 2.07(2) . ?
O3 C93 1.451(17) . ?
O4 C42 1.473(16) . ?
O5 C107 1.429(17) . ?
O7 C58 1.477(17) . ?
O8 C22 1.249(10) . ?
O9 C32 1.463(17) . ?
O11 C79 1.444(17) . ?
O12 C57 1.519(17) . ?
O14 C77 1.480(16) . ?
O15 C125 1.450(17) . ?
O16 C30 1.266(10) . ?
O18 C31 1.255(10) . ?
O20 C41 1.251(10) . ?
O22 C148 1.443(17) . ?
O27 C116 1.452(17) . ?
O28 C34 1.481(17) . ?
O29 C140 1.243(10) . ?
O30 C30 1.266(10) . ?
O31 C22 1.246(10) . ?
O32 C96 1.532(17) . ?
O34 C78 1.509(17) . ?
O35 C130 1.461(16) . ?
O36 C135 1.536(17) . ?
O38 C95 1.484(17) . ?
O40 C80 1.279(10) . ?
O41 C136 1.452(18) . ?
O43 C150 1.450(17) . ?
O44 C127 1.443(17) . ?
O45 C117 1.422(17) . ?
O46 C56 1.252(10) . ?
O47 C131 1.422(18) . ?
O48 C147 1.483(17) . ?
O49 C140 1.259(10) . ?
O52 C109 1.248(10) . ?
O57 C134 1.474(17) . ?
O58 V5 2.130(19) 2_666 ?
O58 C43 1.248(10) . ?
O62 C149 1.483(17) . ?
O64 C94 1.460(16) . ?
O65 C128 1.472(17) . ?
O66 C33 1.249(10) . ?
O67 C33 1.238(10) . ?
O68 V14 2.05(2) 2_666 ?
O68 C21 1.255(10) . ?
O70 C132 1.460(17) . ?
O71 C124 1.477(17) . ?
O72 C109 1.247(10) . ?
O73 C129 1.449(17) . ?
O74 V6 2.00(2) 2_666 ?
O74 C23 1.259(10) . ?
O75 C56 1.238(10) . ?
O76 V3 2.017(19) 2_666 ?
O76 C43 1.250(10) . ?
O80 C80 1.275(10) . ?
O83 C108 1.520(17) . ?
O84 C133 1.471(17) . ?
O85 C31 1.248(10) . ?
O86 C138 1.513(18) . ?
O89 C41 1.255(10) . ?
O91 V17 2.01(2) 2_666 ?
O91 C23 1.253(10) . ?
O92 C137 1.505(17) . ?
O95 V22 1.98(2) 2_666 ?
O95 C21 1.258(10) . ?
O96 C126 1.436(17) . ?
O97 C139 1.486(17) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 C24 1.488(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C163 1.521(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C35 1.495(9) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 C114 1.510(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C65 1.509(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 C72 1.500(9) . ?
N3 C11 1.3900 . ?
N3 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C47 1.504(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C160 1.522(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C81 1.500(9) . ?
N4 C16 1.3900 . ?
N4 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 C122 1.485(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C166 1.516(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C145 1.490(9) . ?
C21 C84 1.503(10) . ?
C22 C27 1.516(10) . ?
C23 C38 1.496(10) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C30 C88 1.507(10) . ?
C31 C44 1.505(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C142 1.480(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C41 C119 1.504(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C75 1.488(10) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 C80 1.518(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C100 1.495(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C56 C59 1.500(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 C103 1.513(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 C98 1.501(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C91 C101 1.477(9) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C97 C101 1.3900 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 N5 1.3900 . ?
N5 C101 1.3900 . ?
C102 N6 1.3900 . ?
C102 C106 1.3900 . ?
C102 C154 1.495(9) . ?
N6 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 C157 1.490(9) . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 C151 1.493(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 C112 1.3900 . ?
C111 C140 1.496(10) . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C125 H12D 0.9805 . ?
C125 H12E 0.9797 . ?
C125 H12F 0.9799 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9500 . ?
C131 H13E 0.9500 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 H13I 0.9799 . ?
C133 H13J 0.9798 . ?
C133 H13K 0.9806 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C137 H13U 0.9800 . ?
C137 H13V 0.9800 . ?
C137 H13W 0.9800 . ?
C138 H13X 0.9800 . ?
C138 H13Y 0.9800 . ?
C138 H 0.9800 . ?
C139 H13Z 0.9800 . ?
C139 HA 0.9800 . ?
C139 HB 0.9800 . ?
C141 H141 0.9500 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C146 H146 0.9500 . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C156 1.3900 . ?
C156 H156 0.9500 . ?
C157 C158 1.3900 . ?
C157 C162 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 C161 1.3900 . ?
C161 H161 0.9500 . ?
C161 C162 1.3900 . ?
C162 H162 0.9500 . ?
C163 C164 1.3900 . ?
C163 C168 1.3900 . ?
C164 H164 0.9500 . ?
C164 C165 1.3900 . ?
C165 H165 0.9500 . ?
C165 C166 1.3900 . ?
C166 C167 1.3900 . ?
C167 H167 0.9500 . ?
C167 C168 1.3900 . ?
C168 H168 0.9500 . ?

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
O2 V1 V2 106.1(7) . . ?
O2 V1 O4 103.8(9) . . ?
O2 V1 O6 171.5(9) . . ?
O2 V1 O9 101.5(9) . . ?
O2 V1 O64 99.8(9) . . ?
O2 V1 O75 93.5(9) . . ?
O4 V1 V2 39.7(6) . . ?
O4 V1 O6 81.9(7) . . ?
O4 V1 O75 88.1(8) . . ?
O6 V1 V2 82.4(5) . . ?
O9 V1 V2 39.0(5) . . ?
O9 V1 O4 78.7(8) . . ?
O9 V1 O6 85.7(8) . . ?
O9 V1 O75 162.0(8) . . ?
O64 V1 V2 131.6(6) . . ?
O64 V1 O4 156.4(9) . . ?
O64 V1 O6 74.7(8) . . ?
O64 V1 O9 96.5(8) . . ?
O64 V1 O75 90.7(7) . . ?
O75 V1 V2 126.9(5) . . ?
O75 V1 O6 80.2(7) . . ?
O4 V2 V1 38.4(5) . . ?
O4 V2 O33 84.8(8) . . ?
O8 V2 V1 128.4(6) . . ?
O8 V2 O4 91.7(8) . . ?
O8 V2 O33 77.0(7) . . ?
O9 V2 V1 37.8(6) . . ?
O9 V2 O4 76.2(8) . . ?
O9 V2 O8 159.9(8) . . ?
O9 V2 O33 85.9(7) . . ?
O33 V2 V1 84.4(6) . . ?
O51 V2 V1 106.7(7) . . ?
O51 V2 O4 104.6(9) . . ?
O51 V2 O8 96.4(8) . . ?
O51 V2 O9 102.1(8) . . ?
O51 V2 O33 168.8(9) . . ?
O51 V2 O84 98.9(10) . . ?
O84 V2 V1 130.9(6) . . ?
O84 V2 O4 156.3(9) . . ?
O84 V2 O8 87.9(8) . . ?
O84 V2 O9 96.7(8) . . ?
O84 V2 O33 72.1(9) . . ?
O12 V3 V9 38.4(5) . . ?
O12 V3 O19 85.3(8) . . ?
O12 V3 O28 94.1(7) . . ?
O12 V3 O76 162.7(9) . 2_666 ?
O13 V3 V9 103.9(7) . . ?
O13 V3 O12 102.2(9) . . ?
O13 V3 O19 169.8(9) . . ?
O13 V3 O28 99.8(9) . . ?
O13 V3 O35 101.8(9) . . ?
O13 V3 O76 93.6(9) . 2_666 ?
O19 V3 V9 86.3(6) . . ?
O28 V3 V9 130.2(6) . . ?
O28 V3 O19 72.5(8) . . ?
O28 V3 O76 90.2(7) . 2_666 ?
O35 V3 V9 39.7(6) . . ?
O35 V3 O12 78.0(8) . . ?
O35 V3 O19 86.4(8) . . ?
O35 V3 O28 158.1(9) . . ?
O35 V3 O76 91.9(8) . 2_666 ?
O76 V3 V9 130.6(6) 2_666 . ?
O76 V3 O19 80.0(8) 2_666 . ?
O10 V4 V23 84.8(6) . . ?
O11 V4 V23 39.9(6) . . ?
O11 V4 O10 87.4(7) . . ?
O11 V4 O85 90.0(8) . . ?
O14 V4 V23 130.8(6) . . ?
O14 V4 O10 71.6(8) . . ?
O14 V4 O11 158.7(9) . . ?
O14 V4 O22 97.3(8) . . ?
O14 V4 O85 89.5(8) . . ?
O22 V4 V23 37.6(6) . . ?
O22 V4 O10 87.3(8) . . ?
O22 V4 O11 77.4(9) . . ?
O22 V4 O85 161.8(8) . . ?
O55 V4 V23 105.7(7) . . ?
O55 V4 O10 169.5(9) . . ?
O55 V4 O11 100.8(9) . . ?
O55 V4 O14 100.5(9) . . ?
O55 V4 O22 100.8(9) . . ?
O55 V4 O85 94.4(9) . . ?
O85 V4 V23 128.1(6) . . ?
O85 V4 O10 78.9(7) . . ?
O7 V5 V8 37.0(6) . . ?
O7 V5 O19 86.7(8) . . ?
O7 V5 O28 95.9(8) . . ?
O7 V5 O58 162.7(9) . 2_666 ?
O19 V5 V8 85.8(6) . . ?
O28 V5 V8 130.3(6) . . ?
O28 V5 O19 73.5(8) . . ?
O28 V5 O58 90.8(7) . 2_666 ?
O44 V5 V8 33.7(7) . . ?
O44 V5 O7 70.7(10) . . ?
O44 V5 O19 88.1(9) . . ?
O44 V5 O28 158.1(9) . . ?
O44 V5 O58 97.7(9) . 2_666 ?
O54 V5 V8 104.1(8) . . ?
O54 V5 O7 101.3(9) . . ?
O54 V5 O19 170.1(10) . . ?
O54 V5 O28 99.6(10) . . ?
O54 V5 O44 100.0(10) . . ?
O54 V5 O58 93.3(9) . 2_666 ?
O58 V5 V8 130.0(6) 2_666 . ?
O58 V5 O19 80.0(7) 2_666 . ?
O5 V6 V12 37.1(6) . . ?
O5 V6 O32 76.0(9) . . ?
O5 V6 O70 97.9(8) . . ?
O5 V6 O74 160.8(9) . 2_666 ?
O5 V6 O100 86.1(8) . . ?
O25 V6 V12 102.6(7) . . ?
O25 V6 O5 97.5(9) . . ?
O25 V6 O32 101.5(9) . . ?
O25 V6 O70 99.5(10) . . ?
O25 V6 O74 98.4(9) . 2_666 ?
O25 V6 O100 170.1(10) . . ?
O32 V6 V12 39.0(6) . . ?
O32 V6 O100 88.3(8) . . ?
O70 V6 V12 131.6(6) . . ?
O70 V6 O32 158.7(8) . . ?
O70 V6 O100 70.8(8) . . ?
O74 V6 V12 127.9(6) 2_666 . ?
O74 V6 O32 90.4(8) 2_666 . ?
O74 V6 O70 89.9(8) 2_666 . ?
O74 V6 O100 79.9(8) 2_666 . ?
O100 V6 V12 85.9(6) . . ?
O3 V7 V10 38.2(6) . . ?
O3 V7 O39 84.6(8) . . ?
O3 V7 O40 89.4(8) . . ?
O34 V7 V10 38.8(6) . . ?
O34 V7 O3 77.0(9) . . ?
O34 V7 O39 83.5(8) . . ?
O34 V7 O40 158.8(9) . . ?
O34 V7 O71 95.7(8) . . ?
O39 V7 V10 82.4(6) . . ?
O40 V7 V10 125.8(6) . . ?
O40 V7 O39 79.0(7) . . ?
O71 V7 V10 130.6(6) . . ?
O71 V7 O3 156.2(9) . . ?
O71 V7 O39 72.1(8) . . ?
O71 V7 O40 90.3(7) . . ?
O82 V7 V10 106.1(7) . . ?
O82 V7 O3 104.7(9) . . ?
O82 V7 O34 100.3(9) . . ?
O82 V7 O39 170.6(10) . . ?
O82 V7 O40 98.8(9) . . ?
O82 V7 O71 98.9(10) . . ?
O6 V8 V5 84.7(6) . . ?
O7 V8 V5 36.8(6) . . ?
O7 V8 O6 85.0(7) . . ?
O7 V8 O46 161.6(8) . . ?
O7 V8 O64 95.8(8) . . ?
O44 V8 V5 32.4(7) . . ?
O44 V8 O6 87.9(8) . . ?
O44 V8 O7 69.2(9) . . ?
O44 V8 O46 98.0(9) . . ?
O44 V8 O64 155.7(9) . . ?
O46 V8 V5 128.9(6) . . ?
O46 V8 O6 81.4(7) . . ?
O46 V8 O64 91.5(8) . . ?
O61 V8 V5 105.9(8) . . ?
O61 V8 O6 169.1(10) . . ?
O61 V8 O7 102.2(9) . . ?
O61 V8 O44 102.2(9) . . ?
O61 V8 O46 93.1(9) . . ?
O61 V8 O64 99.6(9) . . ?
O64 V8 V5 129.4(6) . . ?
O64 V8 O6 71.3(8) . . ?
O12 V9 V3 38.9(6) . . ?
O12 V9 O31 162.4(9) . . ?
O12 V9 O33 85.1(8) . . ?
O12 V9 O35 76.8(8) . . ?
O12 V9 O84 98.3(8) . . ?
O31 V9 V3 128.8(6) . . ?
O31 V9 O33 80.9(7) . . ?
O33 V9 V3 86.6(6) . . ?
O35 V9 V3 38.0(6) . . ?
O35 V9 O31 91.7(8) . . ?
O35 V9 O33 87.0(8) . . ?
O56 V9 V3 102.5(8) . . ?
O56 V9 O12 101.3(9) . . ?
O56 V9 O31 93.9(9) . . ?
O56 V9 O33 170.8(10) . . ?
O56 V9 O35 100.8(9) . . ?
O56 V9 O84 103.8(10) . . ?
O84 V9 V3 133.5(6) . . ?
O84 V9 O31 86.6(8) . . ?
O84 V9 O33 68.5(8) . . ?
O84 V9 O35 155.5(9) . . ?
O3 V10 V7 40.1(6) . . ?
O3 V10 O24 86.9(7) . . ?
O3 V10 O34 77.8(9) . . ?
O3 V10 O36 159.7(8) . . ?
O3 V10 O72 91.3(9) . . ?
O24 V10 V7 85.2(6) . . ?
O34 V10 V7 37.7(6) . . ?
O34 V10 O24 85.6(8) . . ?
O34 V10 O72 162.6(8) . . ?
O36 V10 V7 127.8(6) . . ?
O36 V10 O24 74.5(8) . . ?
O36 V10 O34 92.3(8) . . ?
O36 V10 O72 93.6(8) . . ?
O37 V10 V7 102.3(8) . . ?
O37 V10 O3 100.7(9) . . ?
O37 V10 O24 172.0(9) . . ?
O37 V10 O34 98.4(10) . . ?
O37 V10 O36 98.2(9) . . ?
O37 V10 O72 97.0(9) . . ?
O72 V10 V7 130.0(6) . . ?
O72 V10 O24 80.2(7) . . ?
O1 V11 V17 86.7(6) . . ?
O16 V11 V17 130.1(7) . . ?
O16 V11 O1 79.3(7) . . ?
O16 V11 O38 163.3(10) . . ?
O16 V11 O48 86.0(8) . . ?
O16 V11 O65 92.2(9) . . ?
O38 V11 V17 35.6(6) . . ?
O38 V11 O1 89.8(8) . . ?
O48 V11 V17 133.7(6) . . ?
O48 V11 O1 71.1(8) . . ?
O48 V11 O38 102.4(8) . . ?
O65 V11 V17 38.9(6) . . ?
O65 V11 O1 86.4(8) . . ?
O65 V11 O38 74.4(9) . . ?
O65 V11 O48 157.3(9) . . ?
O81 V11 V17 104.3(8) . . ?
O81 V11 O1 168.3(10) . . ?
O81 V11 O16 96.0(9) . . ?
O81 V11 O38 97.0(9) . . ?
O81 V11 O48 98.0(11) . . ?
O81 V11 O65 104.7(10) . . ?
O5 V12 V6 36.1(6) . . ?
O5 V12 O10 85.7(7) . . ?
O5 V12 O14 97.8(8) . . ?
O5 V12 O18 159.3(8) . . ?
O5 V12 O32 77.3(9) . . ?
O10 V12 V6 83.8(5) . . ?
O14 V12 V6 129.5(6) . . ?
O14 V12 O10 69.6(8) . . ?
O14 V12 O18 88.7(8) . . ?
O14 V12 O32 154.9(8) . . ?
O18 V12 V6 127.7(6) . . ?
O18 V12 O10 78.1(7) . . ?
O32 V12 V6 41.1(6) . . ?
O32 V12 O10 85.4(7) . . ?
O32 V12 O18 88.5(8) . . ?
O50 V12 V6 105.2(7) . . ?
O50 V12 O5 101.3(9) . . ?
O50 V12 O10 170.9(9) . . ?
O50 V12 O14 103.4(9) . . ?
O50 V12 O18 96.3(9) . . ?
O50 V12 O32 101.6(9) . . ?
O24 V13 V16 85.4(5) . . ?
O36 V13 V16 128.9(6) . . ?
O36 V13 O24 72.2(8) . . ?
O41 V13 V16 37.2(6) . . ?
O41 V13 O24 88.5(8) . . ?
O41 V13 O36 95.5(9) . . ?
O41 V13 O43 75.6(9) . . ?
O41 V13 O52 163.3(8) . . ?
O42 V13 V16 103.8(7) . . ?
O42 V13 O24 170.5(9) . . ?
O42 V13 O36 99.7(9) . . ?
O42 V13 O41 97.4(10) . . ?
O42 V13 O43 104.4(9) . . ?
O42 V13 O52 96.4(10) . . ?
O43 V13 V16 38.4(7) . . ?
O43 V13 O24 84.3(8) . . ?
O43 V13 O36 155.2(9) . . ?
O43 V13 O52 92.0(9) . . ?
O52 V13 V16 129.5(6) . . ?
O52 V13 O24 79.1(8) . . ?
O52 V13 O36 91.3(8) . . ?
O26 V14 V19 86.2(7) . . ?
O47 V14 V19 36.4(8) . . ?
O47 V14 O26 89.0(8) . . ?
O47 V14 O68 94.9(10) . 2_666 ?
O47 V14 O83 159.0(10) . . ?
O47 V14 O92 73.4(10) . . ?
O68 V14 V19 129.5(6) 2_666 . ?
O68 V14 O26 78.8(8) 2_666 . ?
O68 V14 O92 162.3(9) 2_666 . ?
O69 V14 V19 103.3(9) . . ?
O69 V14 O26 170.5(12) . . ?
O69 V14 O47 98.4(11) . . ?
O69 V14 O68 94.6(11) . 2_666 ?
O69 V14 O83 100.9(10) . . ?
O69 V14 O92 100.1(11) . . ?
O83 V14 V19 129.2(7) . . ?
O83 V14 O26 72.8(8) . . ?
O83 V14 O68 91.7(9) . 2_666 ?
O83 V14 O92 95.0(9) . . ?
O92 V14 V19 37.1(6) . . ?
O92 V14 O26 87.6(8) . . ?
O15 V15 V18 37.1(6) . . ?
O15 V15 O29 90.4(8) . . ?
O15 V15 O63 87.2(9) . . ?
O29 V15 V18 126.4(6) . . ?
O29 V15 O63 78.5(8) . . ?
O60 V15 V18 107.8(9) . . ?
O60 V15 O15 104.2(11) . . ?
O60 V15 O29 91.9(11) . . ?
O60 V15 O63 165.3(12) . . ?
O60 V15 O86 96.6(12) . . ?
O60 V15 O96 103.1(11) . . ?
O63 V15 V18 87.0(7) . . ?
O86 V15 V18 131.3(7) . . ?
O86 V15 O15 158.8(11) . . ?
O86 V15 O29 93.0(8) . . ?
O86 V15 O63 73.0(10) . . ?
O86 V15 O96 95.7(9) . . ?
O96 V15 V18 38.6(6) . . ?
O96 V15 O15 75.8(9) . . ?
O96 V15 O29 161.6(10) . . ?
O96 V15 O63 88.6(9) . . ?
O17 V16 V13 83.7(6) . . ?
O41 V16 V13 37.2(7) . . ?
O41 V16 O17 87.1(8) . . ?
O41 V16 O43 75.5(9) . . ?
O41 V16 O62 96.8(9) . . ?
O41 V16 O66 159.1(8) . . ?
O43 V16 V13 38.4(6) . . ?
O43 V16 O17 83.0(8) . . ?
O43 V16 O62 159.1(9) . . ?
O43 V16 O66 89.9(8) . . ?
O53 V16 V13 105.6(7) . . ?
O53 V16 O17 170.6(9) . . ?
O53 V16 O41 99.7(9) . . ?
O53 V16 O43 104.9(10) . . ?
O53 V16 O62 95.5(10) . . ?
O53 V16 O66 98.5(10) . . ?
O62 V16 V13 131.2(6) . . ?
O62 V16 O17 77.2(8) . . ?
O62 V16 O66 91.7(8) . . ?
O66 V16 V13 126.7(6) . . ?
O66 V16 O17 76.2(7) . . ?
O38 V17 V11 39.1(6) . . ?
O38 V17 O65 77.8(9) . . ?
O38 V17 O70 97.0(8) . . ?
O38 V17 O91 165.8(9) . 2_666 ?
O38 V17 O100 88.3(8) . . ?
O65 V17 V11 38.7(7) . . ?
O65 V17 O91 92.3(9) . 2_666 ?
O65 V17 O100 85.6(8) . . ?
O70 V17 V11 132.3(6) . . ?
O70 V17 O65 159.1(9) . . ?
O70 V17 O91 88.7(8) . 2_666 ?
O70 V17 O100 73.9(8) . . ?
O87 V17 V11 102.8(8) . . ?
O87 V17 O38 96.2(10) . . ?
O87 V17 O65 102.0(9) . . ?
O87 V17 O70 98.7(9) . . ?
O87 V17 O91 95.8(9) . 2_666 ?
O87 V17 O100 171.7(10) . . ?
O91 V17 V11 130.0(6) 2_666 . ?
O91 V17 O100 80.7(8) 2_666 . ?
O100 V17 V11 85.1(6) . . ?
O15 V18 V15 39.1(6) . . ?
O15 V18 O23 87.5(9) . . ?
O15 V18 O89 88.5(9) . . ?
O15 V18 O96 77.6(9) . . ?
O15 V18 O97 156.4(10) . . ?
O23 V18 V15 85.5(7) . . ?
O89 V18 V15 126.0(6) . . ?
O89 V18 O23 78.4(8) . . ?
O96 V18 V15 38.5(6) . . ?
O96 V18 O23 86.1(9) . . ?
O96 V18 O89 159.6(9) . . ?
O97 V18 V15 131.4(7) . . ?
O97 V18 O23 69.1(10) . . ?
O97 V18 O89 89.6(8) . . ?
O97 V18 O96 97.2(9) . . ?
O98 V18 V15 104.3(10) . . ?
O98 V18 O15 101.7(11) . . ?
O98 V18 O23 169.8(12) . . ?
O98 V18 O89 97.3(11) . . ?
O98 V18 O96 100.0(11) . . ?
O98 V18 O97 101.9(12) . . ?
O47 V19 V14 35.2(7) . . ?
O47 V19 O49 93.0(10) . . ?
O47 V19 O63 89.3(9) . . ?
O47 V19 O86 157.2(10) . . ?
O49 V19 V14 126.2(7) . . ?
O49 V19 O63 77.7(8) . . ?
O63 V19 V14 86.2(7) . . ?
O77 V19 V14 103.7(8) . . ?
O77 V19 O47 100.0(11) . . ?
O77 V19 O49 97.7(9) . . ?
O77 V19 O63 169.9(12) . . ?
O77 V19 O86 101.3(12) . . ?
O77 V19 O92 98.8(9) . . ?
O86 V19 V14 129.6(7) . . ?
O86 V19 O49 92.3(8) . . ?
O86 V19 O63 70.2(9) . . ?
O92 V19 V14 40.3(7) . . ?
O92 V19 O47 75.4(11) . . ?
O92 V19 O49 161.3(9) . . ?
O92 V19 O63 87.3(9) . . ?
O92 V19 O86 93.1(9) . . ?
O17 V20 V21 84.7(6) . . ?
O27 V20 V21 36.1(7) . . ?
O27 V20 O17 85.4(8) . . ?
O27 V20 O62 159.2(9) . . ?
O27 V20 O67 91.9(9) . . ?
O27 V20 O73 70.9(10) . . ?
O59 V20 V21 101.8(8) . . ?
O59 V20 O17 173.0(10) . . ?
O59 V20 O27 101.3(10) . . ?
O59 V20 O62 98.4(10) . . ?
O59 V20 O67 97.4(10) . . ?
O59 V20 O73 97.0(10) . . ?
O62 V20 V21 132.1(6) . . ?
O62 V20 O17 75.2(8) . . ?
O67 V20 V21 126.9(6) . . ?
O67 V20 O17 80.4(8) . . ?
O67 V20 O62 92.3(8) . . ?
O73 V20 V21 34.9(6) . . ?
O73 V20 O17 86.9(8) . . ?
O73 V20 O62 100.1(8) . . ?
O73 V20 O67 159.4(9) . . ?
O27 V21 V20 34.8(6) . . ?
O27 V21 O39 85.0(8) . . ?
O27 V21 O71 154.3(9) . . ?
O39 V21 V20 83.2(6) . . ?
O71 V21 V20 128.1(6) . . ?
O71 V21 O39 71.7(8) . . ?
O73 V21 V20 36.1(7) . . ?
O73 V21 O27 71.0(10) . . ?
O73 V21 O39 84.8(8) . . ?
O73 V21 O71 95.5(9) . . ?
O73 V21 O80 161.4(10) . . ?
O79 V21 V20 104.8(8) . . ?
O79 V21 O27 104.4(10) . . ?
O79 V21 O39 170.6(10) . . ?
O79 V21 O71 99.2(10) . . ?
O79 V21 O73 98.7(10) . . ?
O79 V21 O80 97.1(9) . . ?
O80 V21 V20 129.3(7) . . ?
O80 V21 O27 95.7(9) . . ?
O80 V21 O39 81.1(8) . . ?
O80 V21 O71 91.4(8) . . ?
O26 V22 V24 86.9(6) . . ?
O45 V22 V24 35.2(8) . . ?
O45 V22 O26 88.1(8) . . ?
O45 V22 O57 73.7(10) . . ?
O45 V22 O83 155.9(10) . . ?
O45 V22 O95 96.6(10) . 2_666 ?
O57 V22 V24 38.5(6) . . ?
O57 V22 O26 86.4(8) . . ?
O78 V22 V24 103.1(9) . . ?
O78 V22 O26 169.9(10) . . ?
O78 V22 O45 100.0(10) . . ?
O78 V22 O57 101.6(10) . . ?
O78 V22 O83 103.2(10) . . ?
O78 V22 O95 93.6(10) . 2_666 ?
O83 V22 V24 130.4(7) . . ?
O83 V22 O26 69.6(8) . . ?
O83 V22 O57 95.1(9) . . ?
O95 V22 V24 130.6(6) 2_666 . ?
O95 V22 O26 79.4(8) 2_666 . ?
O95 V22 O57 163.1(9) 2_666 . ?
O95 V22 O83 88.4(8) 2_666 . ?
O1 V23 V4 84.4(6) . . ?
O11 V23 V4 38.3(6) . . ?
O11 V23 O1 87.2(8) . . ?
O11 V23 O30 94.1(8) . . ?
O21 V23 V4 106.4(7) . . ?
O21 V23 O1 169.1(9) . . ?
O21 V23 O11 102.2(9) . . ?
O21 V23 O22 100.8(9) . . ?
O21 V23 O30 95.7(9) . . ?
O21 V23 O48 97.6(10) . . ?
O22 V23 V4 37.2(6) . . ?
O22 V23 O1 86.8(8) . . ?
O22 V23 O11 75.4(9) . . ?
O22 V23 O30 162.0(9) . . ?
O22 V23 O48 98.6(8) . . ?
O30 V23 V4 130.2(6) . . ?
O30 V23 O1 77.9(7) . . ?
O48 V23 V4 132.2(6) . . ?
O48 V23 O1 73.4(8) . . ?
O48 V23 O11 160.1(9) . . ?
O48 V23 O30 86.3(7) . . ?
O20 V24 V22 129.8(7) . . ?
O20 V24 O23 79.1(8) . . ?
O23 V24 V22 86.6(6) . . ?
O45 V24 V22 37.0(7) . . ?
O45 V24 O20 94.7(9) . . ?
O45 V24 O23 90.1(9) . . ?
O45 V24 O57 78.3(10) . . ?
O45 V24 O97 157.3(10) . . ?
O57 V24 V22 41.3(7) . . ?
O57 V24 O20 161.3(9) . . ?
O57 V24 O23 83.6(8) . . ?
O57 V24 O97 92.4(9) . . ?
O88 V24 V22 106.4(8) . . ?
O88 V24 O20 95.0(9) . . ?
O88 V24 O23 166.5(11) . . ?
O88 V24 O45 102.5(11) . . ?
O88 V24 O57 103.4(9) . . ?
O88 V24 O97 99.7(11) . . ?
O97 V24 V22 130.6(7) . . ?
O97 V24 O20 87.6(8) . . ?
O97 V24 O23 68.1(10) . . ?
O1 V25 O90 109.2(10) . . ?
O1 V25 O100 111.0(11) . . ?
O10 V25 O1 109.7(11) . . ?
O10 V25 O90 105.8(9) . . ?
O10 V25 O100 107.5(10) . . ?
O100 V25 O90 113.6(9) . . ?
O17 V26 O24 108.2(10) . . ?
O17 V26 O93 110.0(10) . . ?
O24 V26 O93 110.5(10) . . ?
O39 V26 O17 110.2(12) . . ?
O39 V26 O24 107.3(11) . . ?
O39 V26 O93 110.6(10) . . ?
O6 V27 O19 111.5(10) . . ?
O6 V27 O33 105.6(10) . . ?
O6 V27 O99 108.7(10) . . ?
O19 V27 O99 106.4(10) . . ?
O33 V27 O19 113.3(11) . . ?
O33 V27 O99 111.4(9) . . ?
O23 V28 O63 108.0(11) . . ?
O23 V28 O94 111.5(9) . . ?
O26 V28 O23 111.0(11) . . ?
O26 V28 O63 110.4(10) . . ?
O26 V28 O94 109.2(10) . . ?
O63 V28 O94 106.7(10) . . ?
V23 O1 V11 99.5(10) . . ?
V25 O1 V11 125.0(11) . . ?
V25 O1 V23 131.5(11) . . ?
V10 O3 V7 101.7(10) . . ?
C93 O3 V7 127.8(17) . . ?
C93 O3 V10 128.8(18) . . ?
V1 O4 V2 101.9(9) . . ?
C42 O4 V1 132.5(16) . . ?
C42 O4 V2 125.4(15) . . ?
V6 O5 V12 106.8(11) . . ?
C107 O5 V6 123.7(17) . . ?
C107 O5 V12 122.9(17) . . ?
V1 O6 V8 95.4(8) . . ?
V27 O6 V1 133.8(11) . . ?
V27 O6 V8 126.7(11) . . ?
V5 O7 V8 106.2(10) . . ?
C58 O7 V5 122.2(17) . . ?
C58 O7 V8 128.6(17) . . ?
C22 O8 V2 131.2(14) . . ?
V1 O9 V2 103.2(10) . . ?
C32 O9 V1 131.6(15) . . ?
C32 O9 V2 125.3(16) . . ?
V4 O10 V12 96.4(8) . . ?
V25 O10 V4 127.9(11) . . ?
V25 O10 V12 131.2(11) . . ?
V4 O11 V23 101.8(10) . . ?
C79 O11 V4 127.9(17) . . ?
C79 O11 V23 128.9(17) . . ?
V9 O12 V3 102.7(9) . . ?
C57 O12 V3 122.5(16) . . ?
C57 O12 V9 122.0(16) . . ?
V4 O14 V12 118.3(10) . . ?
C77 O14 V4 124.7(17) . . ?
C77 O14 V12 115.5(17) . . ?
V18 O15 V15 103.7(10) . . ?
C125 O15 V15 140.2(19) . . ?
C125 O15 V18 115.2(18) . . ?
C30 O16 V11 136.7(14) . . ?
V16 O17 V20 95.9(9) . . ?
V26 O17 V16 132.3(11) . . ?
V26 O17 V20 128.5(12) . . ?
C31 O18 V12 132.2(15) . . ?
V5 O19 V3 99.5(10) . . ?
V27 O19 V3 125.9(10) . . ?
V27 O19 V5 129.4(11) . . ?
C41 O20 V24 131.9(16) . . ?
V4 O22 V23 105.2(10) . . ?
C148 O22 V4 123.0(17) . . ?
C148 O22 V23 126.3(17) . . ?
V18 O23 V24 101.5(10) . . ?
V28 O23 V18 129.9(13) . . ?
V28 O23 V24 126.3(12) . . ?
V10 O24 V13 97.4(8) . . ?
V26 O24 V10 130.4(11) . . ?
V26 O24 V13 128.2(10) . . ?
V14 O26 V22 99.4(9) . . ?
V28 O26 V14 128.3(12) . . ?
V28 O26 V22 126.5(11) . . ?
V20 O27 V21 109.1(11) . . ?
C116 O27 V20 123.9(18) . . ?
C116 O27 V21 122.0(18) . . ?
V3 O28 V5 110.7(10) . . ?
C34 O28 V3 124.4(16) . . ?
C34 O28 V5 119.5(16) . . ?
C140 O29 V15 128.7(15) . . ?
C30 O30 V23 133.5(14) . . ?
C22 O31 V9 127.8(14) . . ?
V12 O32 V6 99.9(9) . . ?
C96 O32 V6 125.8(15) . . ?
C96 O32 V12 125.2(16) . . ?
V2 O33 V9 98.2(9) . . ?
V27 O33 V2 132.3(11) . . ?
V27 O33 V9 125.9(11) . . ?
V7 O34 V10 103.5(10) . . ?
C78 O34 V7 122.3(17) . . ?
C78 O34 V10 122.7(16) . . ?
V3 O35 V9 102.3(9) . . ?
C130 O35 V3 125.8(17) . . ?
C130 O35 V9 124.5(16) . . ?
V10 O36 V13 110.3(10) . . ?
C135 O36 V10 119.1(16) . . ?
C135 O36 V13 125.4(17) . . ?
V17 O38 V11 105.3(11) . . ?
C95 O38 V11 122.3(18) . . ?
C95 O38 V17 124.6(17) . . ?
V7 O39 V21 96.0(10) . . ?
V26 O39 V7 132.3(11) . . ?
V26 O39 V21 129.6(12) . . ?
C80 O40 V7 128.5(13) . . ?
V13 O41 V16 105.6(11) . . ?
C136 O41 V13 124.6(18) . . ?
C136 O41 V16 129.7(19) . . ?
V13 O43 V16 103.3(11) . . ?
C150 O43 V13 126.1(18) . . ?
C150 O43 V16 130.0(18) . . ?
V5 O44 V8 113.9(12) . . ?
C127 O44 V5 123(2) . . ?
C127 O44 V8 122(2) . . ?
V24 O45 V22 107.8(12) . . ?
C117 O45 V22 123(2) . . ?
C117 O45 V24 128.6(19) . . ?
C56 O46 V8 127.6(15) . . ?
V14 O47 V19 108.4(12) . . ?
C131 O47 V14 129(2) . . ?
C131 O47 V19 122(2) . . ?
V11 O48 V23 113.6(11) . . ?
C147 O48 V11 128.4(18) . . ?
C147 O48 V23 118.0(18) . . ?
C140 O49 V19 123.6(15) . . ?
C109 O52 V13 134.9(16) . . ?
V24 O57 V22 100.2(10) . . ?
C134 O57 V22 117.0(18) . . ?
C134 O57 V24 125.1(18) . . ?
C43 O58 V5 124.7(14) . 2_666 ?
V16 O62 V20 107.2(10) . . ?
C149 O62 V16 125.3(17) . . ?
C149 O62 V20 126.2(17) . . ?
V19 O63 V15 100.1(11) . . ?
V28 O63 V15 127.4(12) . . ?
V28 O63 V19 127.5(12) . . ?
V1 O64 V8 114.1(10) . . ?
C94 O64 V1 119.2(17) . . ?
C94 O64 V8 122.6(16) . . ?
V11 O65 V17 102.4(11) . . ?
C128 O65 V11 132.1(18) . . ?
C128 O65 V17 123.0(18) . . ?
C33 O66 V16 129.6(16) . . ?
C33 O67 V20 133.2(15) . . ?
C21 O68 V14 126.3(15) . 2_666 ?
V17 O70 V6 112.5(10) . . ?
C132 O70 V6 119.8(17) . . ?
C132 O70 V17 125.0(18) . . ?
V21 O71 V7 114.7(11) . . ?
C124 O71 V7 118.5(17) . . ?
C124 O71 V21 124.8(18) . . ?
C109 O72 V10 128.4(15) . . ?
V21 O73 V20 109.0(11) . . ?
C129 O73 V20 127.7(18) . . ?
C129 O73 V21 122.6(19) . . ?
C23 O74 V6 130.3(16) . 2_666 ?
C56 O75 V1 123.0(15) . . ?
C43 O76 V3 130.5(14) . 2_666 ?
C80 O80 V21 134.5(14) . . ?
V14 O83 V22 114.3(10) . . ?
C108 O83 V14 127.6(18) . . ?
C108 O83 V22 116.7(18) . . ?
V2 O84 V9 118.5(11) . . ?
C133 O84 V2 121.3(19) . . ?
C133 O84 V9 117.5(19) . . ?
C31 O85 V4 130.6(15) . . ?
V15 O86 V19 113.0(13) . . ?
C138 O86 V15 125(2) . . ?
C138 O86 V19 120.4(19) . . ?
C41 O89 V18 125.4(14) . . ?
C23 O91 V17 131.1(15) . 2_666 ?
V19 O92 V14 102.6(11) . . ?
C137 O92 V14 120.2(18) . . ?
C137 O92 V19 130(2) . . ?
C21 O95 V22 131.1(16) . 2_666 ?
V15 O96 V18 102.9(10) . . ?
C126 O96 V15 121.9(19) . . ?
C126 O96 V18 135(2) . . ?
V24 O97 V18 117.7(12) . . ?
C139 O97 V18 122(2) . . ?
C139 O97 V24 117(2) . . ?
V17 O100 V6 98.8(9) . . ?
V25 O100 V6 129.3(10) . . ?
V25 O100 V17 129.3(11) . . ?
C1 N1 C5 120.0 . . ?
N1 C1 C24 115.1(15) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 C24 124.9(15) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C163 121.2(10) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C163 118.4(10) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C35 115.9(15) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C35 124.0(15) . . ?
C6 N2 C10 120.0 . . ?
N2 C6 C114 121(2) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 C114 119(2) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C65 124(2) . . ?
C9 C8 C65 116(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C72 114(2) . . ?
C9 C10 N2 120.0 . . ?
C9 C10 C72 126(2) . . ?
C11 N3 C15 120.0 . . ?
N3 C11 C12 120.0 . . ?
N3 C11 C47 121(3) . . ?
C12 C11 C47 119(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C160 118(3) . . ?
C14 C13 C160 122(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C81 117(3) . . ?
C14 C15 N3 120.0 . . ?
C14 C15 C81 123(2) . . ?
C16 N4 C20 120.0 . . ?
N4 C16 C17 120.0 . . ?
N4 C16 C122 104.1(17) . . ?
C17 C16 C122 135.9(17) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C166 108.5(16) . . ?
C19 C18 C166 130.9(16) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
N4 C20 C145 123.6(15) . . ?
C19 C20 N4 120.0 . . ?
C19 C20 C145 116.4(15) . . ?
O68 C21 O95 131.0(19) . . ?
O68 C21 C84 113(2) . . ?
O95 C21 C84 115(2) . . ?
O8 C22 C27 114.6(19) . . ?
O31 C22 O8 130.4(17) . . ?
O31 C22 C27 115(2) . . ?
O74 C23 C38 118(2) . . ?
O91 C23 O74 127.7(18) . . ?
O91 C23 C38 114(2) . . ?
C25 C24 C1 122(2) . . ?
C25 C24 C29 120.0 . . ?
C29 C24 C1 118(2) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120(2) . . ?
C28 C27 C22 120(2) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
O16 C30 O30 121.5(17) . . ?
O16 C30 C88 121.1(14) . . ?
O30 C30 C88 116.5(14) . . ?
O18 C31 C44 117(2) . . ?
O85 C31 O18 128.0(18) . . ?
O85 C31 C44 115(2) . . ?
O9 C32 H32A 109.5 . . ?
O9 C32 H32B 109.5 . . ?
O9 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O66 C33 C142 111.6(15) . . ?
O67 C33 O66 127.9(19) . . ?
O67 C33 C142 120.5(16) . . ?
O28 C34 H34A 109.5 . . ?
O28 C34 H34B 109.5 . . ?
O28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C5 121(2) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 C5 119(2) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C23 116(2) . . ?
C37 C38 C39 120.0 . . ?
C39 C38 C23 124(2) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
O20 C41 O89 132.0(19) . . ?
O20 C41 C119 118(2) . . ?
O89 C41 C119 110(2) . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O58 C43 O76 132.9(18) . . ?
O58 C43 C75 111(2) . . ?
O76 C43 C75 116(2) . . ?
C45 C44 C31 117(2) . . ?
C45 C44 C49 120.0 . . ?
C49 C44 C31 123(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C11 121(2) . . ?
C48 C47 C11 119(2) . . ?
C48 C47 C46 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C80 120.3(8) . . ?
C55 C50 C80 119.6(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C100 122.4(16) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C100 117.6(16) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
O46 C56 C59 116.6(15) . . ?
O75 C56 O46 137.4(19) . . ?
O75 C56 C59 106.1(14) . . ?
O12 C57 H57A 109.5 . . ?
O12 C57 H57B 109.5 . . ?
O12 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
O7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C56 117.7(7) . . ?
C60 C59 C64 120.0 . . ?
C64 C59 C56 122.3(7) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C103 118.2(8) . . ?
C63 C62 C103 121.8(8) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C8 119(2) . . ?
C66 C65 C70 120.0 . . ?
C70 C65 C8 121(2) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 C98 121(2) . . ?
C69 C68 C98 119(2) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C76 120.0 . . ?
C76 C71 H71 120.0 . . ?
C71 C72 C10 118(2) . . ?
C73 C72 C10 122(2) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C43 122(2) . . ?
C74 C75 C76 120.0 . . ?
C76 C75 C43 118(2) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
O14 C77 H77A 109.5 . . ?
O14 C77 H77B 109.5 . . ?
O14 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O34 C78 H78A 109.5 . . ?
O34 C78 H78B 109.5 . . ?
O34 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O40 C80 C50 109.5(13) . . ?
O80 C80 O40 126.8(17) . . ?
O80 C80 C50 123.6(15) . . ?
C82 C81 C15 121(2) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 C15 118(2) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C21 119(2) . . ?
C83 C84 C85 120.0 . . ?
C85 C84 C21 121(2) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C92 120.0 . . ?
C92 C87 H87 120.0 . . ?
C87 C88 C30 119.8(8) . . ?
C87 C88 C89 120.0 . . ?
C89 C88 C30 120.1(8) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C101 113.5(16) . . ?
C92 C91 C90 120.0 . . ?
C92 C91 C101 126.5(16) . . ?
C87 C92 H92 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
O3 C93 H93A 109.5 . . ?
O3 C93 H93B 109.5 . . ?
O3 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O64 C94 H94A 109.5 . . ?
O64 C94 H94B 109.5 . . ?
O64 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O38 C95 H95A 109.5 . . ?
O38 C95 H95B 109.5 . . ?
O38 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O32 C96 H96A 109.5 . . ?
O32 C96 H96B 109.5 . . ?
O32 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 H97 120.0 . . ?
C98 C97 C101 120.0 . . ?
C101 C97 H97 120.0 . . ?
C97 C98 C68 118(2) . . ?
C99 C98 C68 122(2) . . ?
C99 C98 C97 120.0 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C53 123(2) . . ?
N5 C100 C53 117(2) . . ?
N5 C100 C99 120.0 . . ?
C100 N5 C101 120.0 . . ?
C97 C101 C91 127(2) . . ?
N5 C101 C91 113(2) . . ?
N5 C101 C97 120.0 . . ?
N6 C102 C106 120.0 . . ?
N6 C102 C154 111.3(16) . . ?
C106 C102 C154 128.6(17) . . ?
C102 N6 C103 120.0 . . ?
N6 C103 C62 116.2(10) . . ?
N6 C103 C104 120.0 . . ?
C104 C103 C62 123.7(10) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 C157 122.7(17) . . ?
C106 C105 C157 117.0(17) . . ?
C102 C106 H106 120.0 . . ?
C105 C106 C102 120.0 . . ?
C105 C106 H106 120.0 . . ?
O5 C107 H10A 109.5 . . ?
O5 C107 H10B 109.5 . . ?
O5 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
O83 C108 H10D 109.5 . . ?
O83 C108 H10E 109.5 . . ?
O83 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
O52 C109 C151 117(2) . . ?
O72 C109 O52 126.6(19) . . ?
O72 C109 C151 117(2) . . ?
C111 C110 H110 120.0 . . ?
C111 C110 C115 120.0 . . ?
C115 C110 H110 120.0 . . ?
C110 C111 C140 119(2) . . ?
C112 C111 C110 120.0 . . ?
C112 C111 C140 121(2) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C6 119(2) . . ?
C115 C114 C6 119(2) . . ?
C115 C114 C113 120.0 . . ?
C110 C115 H115 120.0 . . ?
C114 C115 C110 120.0 . . ?
C114 C115 H115 120.0 . . ?
O27 C116 H11A 109.5 . . ?
O27 C116 H11B 109.5 . . ?
O27 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O45 C117 H11D 109.5 . . ?
O45 C117 H11E 109.5 . . ?
O45 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C123 120.0 . . ?
C123 C118 H118 120.0 . . ?
C118 C119 C41 120(2) . . ?
C118 C119 C120 120.0 . . ?
C120 C119 C41 120(2) . . ?
C119 C120 H120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 C16 112(2) . . ?
C121 C122 C123 120.0 . . ?
C123 C122 C16 128(2) . . ?
C118 C123 H123 120.0 . . ?
C122 C123 C118 120.0 . . ?
C122 C123 H123 120.0 . . ?
O71 C124 H12A 109.5 . . ?
O71 C124 H12B 109.5 . . ?
O71 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
O15 C125 H12D 109.7 . . ?
O15 C125 H12E 109.8 . . ?
O15 C125 H12F 109.0 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
O96 C126 H12G 109.5 . . ?
O96 C126 H12H 109.5 . . ?
O96 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
O44 C127 H12J 109.5 . . ?
O44 C127 H12K 109.5 . . ?
O44 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
O65 C128 H12M 109.5 . . ?
O65 C128 H12N 109.5 . . ?
O65 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
O73 C129 H12P 109.5 . . ?
O73 C129 H12Q 109.5 . . ?
O73 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
O35 C130 H13A 109.5 . . ?
O35 C130 H13B 109.5 . . ?
O35 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O47 C131 H13D 120.0 . . ?
O47 C131 H13E 120.0 . . ?
H13D C131 H13E 120.0 . . ?
O70 C132 H13F 109.5 . . ?
O70 C132 H13G 109.5 . . ?
O70 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
O84 C133 H13I 109.2 . . ?
O84 C133 H13J 109.5 . . ?
O84 C133 H13K 109.7 . . ?
H13I C133 H13J 109.5 . . ?
H13I C133 H13K 109.4 . . ?
H13J C133 H13K 109.5 . . ?
O57 C134 H13L 109.5 . . ?
O57 C134 H13M 109.5 . . ?
O57 C134 H13N 109.5 . . ?
H13L C134 H13M 109.5 . . ?
H13L C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
O36 C135 H13O 109.5 . . ?
O36 C135 H13P 109.5 . . ?
O36 C135 H13Q 109.5 . . ?
H13O C135 H13P 109.5 . . ?
H13O C135 H13Q 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
O41 C136 H13R 109.5 . . ?
O41 C136 H13S 109.5 . . ?
O41 C136 H13T 109.5 . . ?
H13R C136 H13S 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
O92 C137 H13U 109.5 . . ?
O92 C137 H13V 109.5 . . ?
O92 C137 H13W 109.5 . . ?
H13U C137 H13V 109.5 . . ?
H13U C137 H13W 109.5 . . ?
H13V C137 H13W 109.5 . . ?
O86 C138 H13X 109.5 . . ?
O86 C138 H13Y 109.5 . . ?
O86 C138 H 109.5 . . ?
H13X C138 H13Y 109.5 . . ?
H13X C138 H 109.5 . . ?
H13Y C138 H 109.5 . . ?
O97 C139 H13Z 109.5 . . ?
O97 C139 HA 109.5 . . ?
O97 C139 HB 109.5 . . ?
H13Z C139 HA 109.5 . . ?
H13Z C139 HB 109.5 . . ?
HA C139 HB 109.5 . . ?
O29 C140 O49 134.5(19) . . ?
O29 C140 C111 113(2) . . ?
O49 C140 C111 113(2) . . ?
C142 C141 H141 120.0 . . ?
C142 C141 C146 120.0 . . ?
C146 C141 H141 120.0 . . ?
C141 C142 C33 120.0(8) . . ?
C141 C142 C143 120.0 . . ?
C143 C142 C33 119.9(8) . . ?
C142 C143 H143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C143 C144 C145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 C20 117.4(16) . . ?
C144 C145 C146 120.0 . . ?
C146 C145 C20 122.5(16) . . ?
C141 C146 H146 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
O48 C147 H14A 109.5 . . ?
O48 C147 H14B 109.5 . . ?
O48 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
O22 C148 H14D 109.5 . . ?
O22 C148 H14E 109.5 . . ?
O22 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
O62 C149 H14G 109.5 . . ?
O62 C149 H14H 109.5 . . ?
O62 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
O43 C150 H15A 109.5 . . ?
O43 C150 H15B 109.5 . . ?
O43 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 C109 121(2) . . ?
C152 C151 C156 120.0 . . ?
C156 C151 C109 119(2) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C154 C102 122(2) . . ?
C155 C154 C102 118(2) . . ?
C155 C154 C153 120.0 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C151 C156 H156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C158 C157 C105 118(2) . . ?
C158 C157 C162 120.0 . . ?
C162 C157 C105 122(2) . . ?
C157 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C159 C160 C13 116(3) . . ?
C159 C160 C161 120.0 . . ?
C161 C160 C13 124(3) . . ?
C160 C161 H161 120.0 . . ?
C162 C161 C160 120.0 . . ?
C162 C161 H161 120.0 . . ?
C157 C162 H162 120.0 . . ?
C161 C162 C157 120.0 . . ?
C161 C162 H162 120.0 . . ?
C164 C163 C3 119.7(8) . . ?
C164 C163 C168 120.0 . . ?
C168 C163 C3 120.3(8) . . ?
C163 C164 H164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C165 C164 H164 120.0 . . ?
C164 C165 H165 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C165 C166 C18 110.3(14) . . ?
C165 C166 C167 120.0 . . ?
C167 C166 C18 129.7(14) . . ?
C166 C167 H167 120.0 . . ?
C168 C167 C166 120.0 . . ?
C168 C167 H167 120.0 . . ?
C163 C168 H168 120.0 . . ?
C167 C168 C163 120.0 . . ?
C167 C168 H168 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 V2 O84 V9 -80.1(11) . . . . ?
V1 V2 O84 C133 119.1(17) . . . . ?
V1 O75 C56 O46 2(6) . . . . ?
V1 O75 C56 C59 -177.9(13) . . . . ?
V2 O8 C22 O31 4(6) . . . . ?
V2 O8 C22 C27 -177.3(13) . . . . ?
V3 O76 C43 O58 -11(6) 2_666 . . . ?
V3 O76 C43 C75 176.4(15) 2_666 . . . ?
V4 O85 C31 O18 2(5) . . . . ?
V4 O85 C31 C44 -178.3(13) . . . . ?
V5 V8 O44 C127 173(3) . . . . ?
V5 O58 C43 O76 9(6) 2_666 . . . ?
V5 O58 C43 C75 -178.1(15) 2_666 . . . ?
V6 O74 C23 O91 -10(5) 2_666 . . . ?
V6 O74 C23 C38 169.4(15) 2_666 . . . ?
V7 O40 C80 O80 9(5) . . . . ?
V7 O40 C80 C50 -174.3(14) . . . . ?
V8 V5 O44 C127 -173(3) . . . . ?
V8 O46 C56 O75 -1(6) . . . . ?
V8 O46 C56 C59 178.2(14) . . . . ?
V9 O31 C22 O8 -11(6) . . . . ?
V9 O31 C22 C27 169.6(13) . . . . ?
V10 O72 C109 O52 1(5) . . . . ?
V10 O72 C109 C151 -176.4(14) . . . . ?
V11 V17 O38 C95 -150(2) . . . . ?
V11 O16 C30 O30 9(6) . . . . ?
V11 O16 C30 C88 178.2(16) . . . . ?
V12 O18 C31 O85 -1(6) . . . . ?
V12 O18 C31 C44 178.7(14) . . . . ?
V13 O52 C109 O72 1(6) . . . . ?
V13 O52 C109 C151 178.4(14) . . . . ?
V14 O68 C21 O95 -10(6) 2_666 . . . ?
V14 O68 C21 C84 180.0(14) 2_666 . . . ?
V15 O29 C140 O49 1(6) . . . . ?
V15 O29 C140 C111 -171.9(15) . . . . ?
V16 O66 C33 O67 0(5) . . . . ?
V16 O66 C33 C142 -178.5(14) . . . . ?
V17 O91 C23 O74 14(6) 2_666 . . . ?
V17 O91 C23 C38 -165.5(14) 2_666 . . . ?
V18 V15 O86 V19 -85.8(12) . . . . ?
V18 V15 O86 C138 108(2) . . . . ?
V18 O89 C41 O20 -8(6) . . . . ?
V18 O89 C41 C119 179.2(13) . . . . ?
V19 V14 O47 C131 170(3) . . . . ?
V19 O49 C140 O29 2(6) . . . . ?
V19 O49 C140 C111 174.8(15) . . . . ?
V20 V21 O73 C129 171(3) . . . . ?
V20 O67 C33 O66 5(6) . . . . ?
V20 O67 C33 C142 -176.3(15) . . . . ?
V21 V20 O27 C116 -155(3) . . . . ?
V21 O80 C80 O40 -13(6) . . . . ?
V21 O80 C80 C50 171.5(16) . . . . ?
V22 V24 O45 C117 173(3) . . . . ?
V22 O95 C21 O68 16(6) 2_666 . . . ?
V22 O95 C21 C84 -174.3(14) 2_666 . . . ?
V23 O30 C30 O16 -5(5) . . . . ?
V23 O30 C30 C88 -174.4(15) . . . . ?
V24 O20 C41 O89 14(6) . . . . ?
V24 O20 C41 C119 -174.1(15) . . . . ?
O1 V25 O10 V4 14.6(16) . . . . ?
O1 V25 O10 V12 -135.8(13) . . . . ?
O1 V25 O100 V6 137.9(12) . . . . ?
O1 V25 O100 V17 -20.3(16) . . . . ?
O4 V2 O84 V9 -27(2) . . . . ?
O4 V2 O84 C133 171.9(18) . . . . ?
O6 V8 O44 V5 -83.5(10) . . . . ?
O6 V8 O44 C127 89.8(19) . . . . ?
O6 V27 O19 V3 134.5(11) . . . . ?
O6 V27 O19 V5 -14.5(17) . . . . ?
O6 V27 O33 V2 15.0(16) . . . . ?
O6 V27 O33 V9 -138.8(11) . . . . ?
O7 V5 O44 V8 -1.9(9) . . . . ?
O7 V5 O44 C127 -175(2) . . . . ?
O7 V8 O44 V5 1.9(9) . . . . ?
O7 V8 O44 C127 175(2) . . . . ?
O8 V2 O84 V9 62.3(10) . . . . ?
O8 V2 O84 C133 -98.5(18) . . . . ?
O8 C22 C27 C26 173(2) . . . . ?
O8 C22 C27 C28 -4(3) . . . . ?
O9 V2 O84 V9 -98.2(10) . . . . ?
O9 V2 O84 C133 101.1(18) . . . . ?
O10 V25 O1 V11 136.7(11) . . . . ?
O10 V25 O1 V23 -15.8(17) . . . . ?
O10 V25 O100 V6 18.0(17) . . . . ?
O10 V25 O100 V17 -140.2(12) . . . . ?
O15 V15 O86 V19 -38(3) . . . . ?
O15 V15 O86 C138 156(3) . . . . ?
O16 C30 C88 C87 178(2) . . . . ?
O16 C30 C88 C89 1(4) . . . . ?
O17 V20 O27 V21 -87.3(10) . . . . ?
O17 V20 O27 C116 117(2) . . . . ?
O17 V26 O24 V10 -136.6(13) . . . . ?
O17 V26 O24 V13 15.8(17) . . . . ?
O17 V26 O39 V7 135.8(13) . . . . ?
O17 V26 O39 V21 -23.6(17) . . . . ?
O18 C31 C44 C45 -180(2) . . . . ?
O18 C31 C44 C49 4(4) . . . . ?
O19 V5 O44 V8 85.2(10) . . . . ?
O19 V5 O44 C127 -88(2) . . . . ?
O19 V27 O6 V1 -135.2(13) . . . . ?
O19 V27 O6 V8 16.1(16) . . . . ?
O19 V27 O33 V2 137.3(13) . . . . ?
O19 V27 O33 V9 -16.5(14) . . . . ?
O20 V24 O45 V22 -163.2(10) . . . . ?
O20 V24 O45 C117 10(2) . . . . ?
O20 C41 C119 C118 -174(2) . . . . ?
O20 C41 C119 C120 0(4) . . . . ?
O23 V24 O45 V22 -84.1(10) . . . . ?
O23 V24 O45 C117 89(2) . . . . ?
O23 V28 O26 V14 132.5(13) . . . . ?
O23 V28 O26 V22 -15.0(16) . . . . ?
O23 V28 O63 V15 14.6(15) . . . . ?
O23 V28 O63 V19 -135.3(13) . . . . ?
O24 V26 O17 V16 -16.8(19) . . . . ?
O24 V26 O17 V20 137.8(12) . . . . ?
O24 V26 O39 V7 18.1(18) . . . . ?
O24 V26 O39 V21 -141.2(12) . . . . ?
O26 V14 O47 V19 -85.0(10) . . . . ?
O26 V14 O47 C131 85(2) . . . . ?
O26 V28 O23 V18 -139.3(12) . . . . ?
O26 V28 O23 V24 20.2(16) . . . . ?
O26 V28 O63 V15 136.1(12) . . . . ?
O26 V28 O63 V19 -13.8(17) . . . . ?
O27 V21 O73 V20 0.9(9) . . . . ?
O27 V21 O73 C129 172(2) . . . . ?
O28 V5 O44 V8 53(3) . . . . ?
O28 V5 O44 C127 -120(3) . . . . ?
O29 V15 O86 V19 61.2(11) . . . . ?
O29 V15 O86 C138 -105(2) . . . . ?
O30 C30 C88 C87 -12(4) . . . . ?
O30 C30 C88 C89 170(2) . . . . ?
O31 C22 C27 C26 -8(3) . . . . ?
O31 C22 C27 C28 175(2) . . . . ?
O33 V2 O84 V9 -14.7(9) . . . . ?
O33 V2 O84 C133 -175.5(19) . . . . ?
O33 V27 O6 V1 -11.7(17) . . . . ?
O33 V27 O6 V8 139.6(12) . . . . ?
O33 V27 O19 V3 15.5(15) . . . . ?
O33 V27 O19 V5 -133.5(12) . . . . ?
O39 V21 O73 V20 -85.6(10) . . . . ?
O39 V21 O73 C129 85(2) . . . . ?
O39 V26 O17 V16 -133.8(14) . . . . ?
O39 V26 O17 V20 20.8(16) . . . . ?
O39 V26 O24 V10 -17.7(17) . . . . ?
O39 V26 O24 V13 134.6(13) . . . . ?
O46 V8 O44 V5 -164.5(9) . . . . ?
O46 V8 O44 C127 9(2) . . . . ?
O46 C56 C59 C60 6(3) . . . . ?
O46 C56 C59 C64 -176(2) . . . . ?
O51 V2 O84 V9 158.4(10) . . . . ?
O51 V2 O84 C133 -2.4(19) . . . . ?
O52 C109 C151 C152 -2(4) . . . . ?
O52 C109 C151 C156 179(2) . . . . ?
O54 V5 O44 V8 -100.5(12) . . . . ?
O54 V5 O44 C127 86(2) . . . . ?
O57 V24 O45 V22 -0.7(10) . . . . ?
O57 V24 O45 C117 172(3) . . . . ?
O58 V5 O44 V8 164.8(9) 2_666 . . . ?
O58 V5 O44 C127 -8(2) 2_666 . . . ?
O58 C43 C75 C74 -179.9(19) . . . . ?
O58 C43 C75 C76 2(3) . . . . ?
O59 V20 O27 V21 94.5(12) . . . . ?
O59 V20 O27 C116 -61(2) . . . . ?
O60 V15 O86 V19 153.5(12) . . . . ?
O60 V15 O86 C138 -13(2) . . . . ?
O61 V8 O44 V5 100.5(12) . . . . ?
O61 V8 O44 C127 -86(2) . . . . ?
O62 V20 O27 V21 -66(3) . . . . ?
O62 V20 O27 C116 139(3) . . . . ?
O63 V15 O86 V19 -15.8(10) . . . . ?
O63 V15 O86 C138 178(2) . . . . ?
O63 V28 O23 V18 -18.1(16) . . . . ?
O63 V28 O23 V24 141.3(12) . . . . ?
O63 V28 O26 V14 12.8(17) . . . . ?
O63 V28 O26 V22 -134.7(12) . . . . ?
O64 V8 O44 V5 -53(3) . . . . ?
O64 V8 O44 C127 121(3) . . . . ?
O65 V17 O38 V11 1.6(8) . . . . ?
O65 V17 O38 C95 -148(2) . . . . ?
O66 C33 C142 C141 -2(3) . . . . ?
O66 C33 C142 C143 -179.0(19) . . . . ?
O67 V20 O27 V21 -167.5(9) . . . . ?
O67 V20 O27 C116 37(2) . . . . ?
O67 C33 C142 C141 180(2) . . . . ?
O67 C33 C142 C143 2(4) . . . . ?
O68 V14 O47 V19 -163.7(9) 2_666 . . . ?
O68 V14 O47 C131 6(2) 2_666 . . . ?
O68 C21 C84 C83 -9(3) . . . . ?
O68 C21 C84 C85 177(2) . . . . ?
O69 V14 O47 V19 101.0(12) . . . . ?
O69 V14 O47 C131 -89(2) . . . . ?
O70 V17 O38 V11 -157.8(9) . . . . ?
O70 V17 O38 C95 53(2) . . . . ?
O71 V21 O73 V20 -156.6(10) . . . . ?
O71 V21 O73 C129 14(2) . . . . ?
O72 C109 C151 C152 176(2) . . . . ?
O72 C109 C151 C156 -3(4) . . . . ?
O73 V20 O27 V21 0.9(9) . . . . ?
O73 V20 O27 C116 -154(2) . . . . ?
O74 C23 C38 C37 2(4) . . . . ?
O74 C23 C38 C39 178(2) . . . . ?
O75 C56 C59 C60 -174.0(18) . . . . ?
O75 C56 C59 C64 4(3) . . . . ?
O76 C43 C75 C74 -6(4) . . . . ?
O76 C43 C75 C76 176(2) . . . . ?
O79 V21 O73 V20 103.2(11) . . . . ?
O79 V21 O73 C129 -86(2) . . . . ?
O80 V21 O73 V20 -45(3) . . . . ?
O80 V21 O73 C129 126(3) . . . . ?
O83 V14 O47 V19 -56(3) . . . . ?
O83 V14 O47 C131 114(3) . . . . ?
O85 C31 C44 C45 1(3) . . . . ?
O85 C31 C44 C49 -175(2) . . . . ?
O87 V17 O38 V11 102.6(10) . . . . ?
O87 V17 O38 C95 -47(2) . . . . ?
O88 V24 O45 V22 100.7(11) . . . . ?
O88 V24 O45 C117 -87(2) . . . . ?
O89 C41 C119 C118 0(4) . . . . ?
O89 C41 C119 C120 173(2) . . . . ?
O90 V25 O1 V11 -107.8(12) . . . . ?
O90 V25 O1 V23 99.7(14) . . . . ?
O90 V25 O10 V4 -103.0(13) . . . . ?
O90 V25 O10 V12 106.5(14) . . . . ?
O90 V25 O100 V6 -98.6(13) . . . . ?
O90 V25 O100 V17 103.1(13) . . . . ?
O91 V17 O38 V11 -45(4) 2_666 . . . ?
O91 V17 O38 C95 166(3) 2_666 . . . ?
O91 C23 C38 C37 -179(2) . . . . ?
O91 C23 C38 C39 -2(4) . . . . ?
O92 V14 O47 V19 2.8(9) . . . . ?
O92 V14 O47 C131 173(2) . . . . ?
O93 V26 O17 V16 104.0(14) . . . . ?
O93 V26 O17 V20 -101.4(14) . . . . ?
O93 V26 O24 V10 103.0(14) . . . . ?
O93 V26 O24 V13 -104.7(13) . . . . ?
O93 V26 O39 V7 -102.5(14) . . . . ?
O93 V26 O39 V21 98.2(14) . . . . ?
O94 V28 O23 V18 98.8(14) . . . . ?
O94 V28 O23 V24 -101.8(13) . . . . ?
O94 V28 O26 V14 -104.2(13) . . . . ?
O94 V28 O26 V22 108.3(13) . . . . ?
O94 V28 O63 V15 -105.4(13) . . . . ?
O94 V28 O63 V19 104.8(13) . . . . ?
O95 C21 C84 C83 179(2) . . . . ?
O95 C21 C84 C85 5(4) . . . . ?
O96 V15 O86 V19 -102.6(11) . . . . ?
O96 V15 O86 C138 91(2) . . . . ?
O97 V24 O45 V22 -68(3) . . . . ?
O97 V24 O45 C117 104(3) . . . . ?
O99 V27 O6 V1 107.9(14) . . . . ?
O99 V27 O6 V8 -100.8(13) . . . . ?
O99 V27 O19 V3 -107.2(12) . . . . ?
O99 V27 O19 V5 103.8(13) . . . . ?
O99 V27 O33 V2 -102.8(14) . . . . ?
O99 V27 O33 V9 103.4(13) . . . . ?
O100 V17 O38 V11 -84.3(9) . . . . ?
O100 V17 O38 C95 126.1(19) . . . . ?
O100 V25 O1 V11 18.1(15) . . . . ?
O100 V25 O1 V23 -134.4(13) . . . . ?
O100 V25 O10 V4 135.3(12) . . . . ?
O100 V25 O10 V12 -15.1(17) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C1 C24 C25 17.4(17) . . . . ?
N1 C1 C24 C29 -154.0(10) . . . . ?
N1 C5 C35 C36 154.1(10) . . . . ?
N1 C5 C35 C40 -22.4(17) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C35 -178.5(17) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C163 172.3(17) . . . . ?
C1 C24 C25 C26 -171.1(16) . . . . ?
C1 C24 C29 C28 171.5(15) . . . . ?
C2 C1 C24 C25 -161.4(10) . . . . ?
C2 C1 C24 C29 27.3(17) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C163 C164 10.2(19) . . . . ?
C2 C3 C163 C168 -167.6(10) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C35 178.4(18) . . . . ?
C3 C163 C164 C165 -177.9(18) . . . . ?
C3 C163 C168 C167 177.8(18) . . . . ?
C4 C3 C163 C164 -177.4(10) . . . . ?
C4 C3 C163 C168 4.8(18) . . . . ?
C4 C5 C35 C36 -24.4(19) . . . . ?
C4 C5 C35 C40 159.2(11) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 N1 C1 C24 -178.8(16) . . . . ?
C5 C35 C36 C37 -176.4(17) . . . . ?
C5 C35 C40 C39 176.5(17) . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
N2 C6 C114 C113 -162.4(11) . . . . ?
N2 C6 C114 C115 5(2) . . . . ?
N2 C10 C72 C71 -19.4(17) . . . . ?
N2 C10 C72 C73 164.9(11) . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
C6 N2 C10 C72 -178.1(17) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C65 177.6(19) . . . . ?
C6 C114 C115 C110 -167.1(18) . . . . ?
C7 C6 C114 C113 22.7(18) . . . . ?
C7 C6 C114 C115 -170.1(10) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C65 C66 34(2) . . . . ?
C7 C8 C65 C70 -144.1(13) . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C8 C9 C10 C72 177.9(19) . . . . ?
C8 C65 C66 C67 -177.8(18) . . . . ?
C8 C65 C70 C69 177.8(18) . . . . ?
C9 C8 C65 C66 -148.5(11) . . . . ?
C9 C8 C65 C70 33.6(18) . . . . ?
C9 C10 C72 C71 162.6(11) . . . . ?
C9 C10 C72 C73 -13(2) . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
C10 N2 C6 C114 -174.9(18) . . . . ?
C10 C72 C73 C74 175.6(19) . . . . ?
N3 C11 C12 C13 0.0 . . . . ?
N3 C11 C47 C46 -163.3(10) . . . . ?
N3 C11 C47 C48 16.4(19) . . . . ?
N3 C15 C81 C82 160.9(11) . . . . ?
N3 C15 C81 C86 -11.5(18) . . . . ?
C11 N3 C15 C14 0.0 . . . . ?
C11 N3 C15 C81 174.4(17) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C160 176.5(17) . . . . ?
C11 C47 C48 C49 -179.7(17) . . . . ?
C12 C11 C47 C46 22.8(18) . . . . ?
C12 C11 C47 C48 -157.5(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C160 C159 179.1(10) . . . . ?
C12 C13 C160 C161 0.2(19) . . . . ?
C13 C14 C15 N3 0.0 . . . . ?
C13 C14 C15 C81 -174.1(18) . . . . ?
C13 C160 C161 C162 178.8(18) . . . . ?
C14 C13 C160 C159 -4.5(18) . . . . ?
C14 C13 C160 C161 176.7(11) . . . . ?
C14 C15 C81 C82 -24.9(19) . . . . ?
C14 C15 C81 C86 162.7(11) . . . . ?
C15 N3 C11 C12 0.0 . . . . ?
C15 N3 C11 C47 -173.8(18) . . . . ?
C15 C81 C82 C83 -172.3(18) . . . . ?
C15 C81 C86 C85 172.5(17) . . . . ?
N4 C16 C17 C18 0.0 . . . . ?
N4 C16 C122 C121 -157.1(10) . . . . ?
N4 C16 C122 C123 33.1(17) . . . . ?
N4 C20 C145 C144 -17.4(19) . . . . ?
N4 C20 C145 C146 159.8(10) . . . . ?
C16 N4 C20 C19 0.0 . . . . ?
C16 N4 C20 C145 -177.2(18) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C166 172.1(16) . . . . ?
C16 C122 C123 C118 169.0(19) . . . . ?
C17 C16 C122 C121 20(2) . . . . ?
C17 C16 C122 C123 -149.5(15) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C166 C165 174.9(9) . . . . ?
C17 C18 C166 C167 -2.9(19) . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C18 C19 C20 C145 177.4(17) . . . . ?
C18 C166 C167 C168 178(2) . . . . ?
C19 C18 C166 C165 -14(2) . . . . ?
C19 C18 C166 C167 168.0(12) . . . . ?
C19 C20 C145 C144 165.3(10) . . . . ?
C19 C20 C145 C146 -17.5(18) . . . . ?
C20 N4 C16 C17 0.0 . . . . ?
C20 N4 C16 C122 177.9(15) . . . . ?
C20 C145 C146 C141 -177.2(17) . . . . ?
C21 C84 C85 C86 174(2) . . . . ?
C22 C27 C28 C29 177(2) . . . . ?
C23 C38 C39 C40 -177(2) . . . . ?
C24 C1 C2 C3 178.7(17) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C25 C26 C27 C22 -176.9(19) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C30 C88 C89 C90 177(2) . . . . ?
C31 C44 C45 C46 -176(2) . . . . ?
C31 C44 C49 C48 176(2) . . . . ?
C33 C142 C143 C144 177(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C37 C38 C23 177(2) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C41 C119 C120 C121 -174(2) . . . . ?
C43 C75 C76 C71 178(2) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C46 C47 C11 179.7(18) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C11 C12 C13 173.9(18) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C50 C80 O40 3(3) . . . . ?
C51 C50 C80 O80 179(2) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C100 179.2(18) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C100 C99 159.4(10) . . . . ?
C52 C53 C100 N5 -20.9(18) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C100 N5 C101 -179.7(17) . . . . ?
C54 C53 C100 C99 -21.4(18) . . . . ?
C54 C53 C100 N5 158.3(10) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C55 C50 C80 O40 -178.0(18) . . . . ?
C55 C50 C80 O80 -1(4) . . . . ?
C56 C59 C60 C61 178(2) . . . . ?
C56 C59 C64 C63 -178(2) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 C103 -179.9(17) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C61 C62 C103 N6 -169.4(10) . . . . ?
C61 C62 C103 C104 8.3(19) . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C62 C103 C104 C105 -177.6(18) . . . . ?
C63 C62 C103 N6 10.8(18) . . . . ?
C63 C62 C103 C104 -171.6(10) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C65 C8 C9 C10 -177.8(18) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C98 177.3(17) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C68 C98 C97 147.1(11) . . . . ?
C67 C68 C98 C99 -34.7(19) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C68 C98 C99 C100 -178.1(18) . . . . ?
C69 C68 C98 C97 -35.6(17) . . . . ?
C69 C68 C98 C99 142.6(12) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C43 -178(2) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 C71 C72 C10 -175.7(18) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C80 C50 C51 C52 179(2) . . . . ?
C80 C50 C55 C54 -179(2) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 C21 -174(2) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 C101 -179.2(17) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C90 C91 C101 C97 32.6(18) . . . . ?
C90 C91 C101 N5 -153.6(10) . . . . ?
C92 C87 C88 C30 -177(2) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C92 C91 C101 C97 -146.5(13) . . . . ?
C92 C91 C101 N5 27.3(19) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C68 C69 C70 -177.4(17) . . . . ?
C98 C97 C101 C91 173.4(19) . . . . ?
C98 C97 C101 N5 0.0 . . . . ?
C98 C99 C100 C53 179.7(17) . . . . ?
C98 C99 C100 N5 0.0 . . . . ?
C99 C100 N5 C101 0.0 . . . . ?
C100 C53 C54 C55 -179.2(17) . . . . ?
C100 N5 C101 C91 -174.2(16) . . . . ?
C100 N5 C101 C97 0.0 . . . . ?
C101 C91 C92 C87 179.1(19) . . . . ?
C101 C97 C98 C68 178.2(17) . . . . ?
C101 C97 C98 C99 0.0 . . . . ?
C102 N6 C103 C62 177.7(17) . . . . ?
C102 N6 C103 C104 0.0 . . . . ?
C102 C154 C155 C156 176.3(17) . . . . ?
N6 C102 C106 C105 0.0 . . . . ?
N6 C102 C154 C153 -15.5(17) . . . . ?
N6 C102 C154 C155 168.2(10) . . . . ?
N6 C103 C104 C105 0.0 . . . . ?
C103 C62 C63 C64 179.9(18) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C103 C104 C105 C157 -173.1(18) . . . . ?
C104 C105 C106 C102 0.0 . . . . ?
C104 C105 C157 C158 -5.0(19) . . . . ?
C104 C105 C157 C162 -177.3(11) . . . . ?
C105 C157 C158 C159 -172.4(17) . . . . ?
C105 C157 C162 C161 172.1(18) . . . . ?
C106 C102 N6 C103 0.0 . . . . ?
C106 C102 C154 C153 168.1(11) . . . . ?
C106 C102 C154 C155 -8(2) . . . . ?
C106 C105 C157 C158 -178.3(10) . . . . ?
C106 C105 C157 C162 9.4(18) . . . . ?
C109 C151 C152 C153 -179(2) . . . . ?
C109 C151 C156 C155 179(2) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C110 C111 C140 O29 -174(2) . . . . ?
C110 C111 C140 O49 11(4) . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C111 C140 O29 4(4) . . . . ?
C112 C111 C140 O49 -170(2) . . . . ?
C112 C113 C114 C6 167.2(18) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C110 0.0 . . . . ?
C114 C6 C7 C8 175.0(18) . . . . ?
C115 C110 C111 C112 0.0 . . . . ?
C115 C110 C111 C140 179(2) . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C118 C123 C122 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C16 -170.6(16) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C118 0.0 . . . . ?
C122 C16 C17 C18 -177(2) . . . . ?
C123 C118 C119 C41 174(2) . . . . ?
C123 C118 C119 C120 0.0 . . . . ?
C140 C111 C112 C113 -179(2) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C20 177.3(17) . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C146 C141 C142 C33 -177(2) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C152 C153 C154 C102 -176.2(17) . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C154 C102 N6 C103 -176.8(16) . . . . ?
C154 C102 C106 C105 176.1(19) . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C157 C105 C106 C102 173.5(17) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C157 C162 C161 0.0 . . . . ?
C158 C159 C160 C13 -178.9(17) . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C159 C160 C161 C162 0.0 . . . . ?
C160 C13 C14 C15 -176.4(17) . . . . ?
C160 C161 C162 C157 0.0 . . . . ?
C162 C157 C158 C159 0.0 . . . . ?
C163 C3 C4 C5 -172.5(17) . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C164 C163 C168 C167 0.0 . . . . ?
C164 C165 C166 C18 -178.0(17) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C165 C166 C167 C168 0.0 . . . . ?
C166 C18 C19 C20 -170(2) . . . . ?
C166 C167 C168 C163 0.0 . . . . ?
C168 C163 C164 C165 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.370 -0.821 -0.201 16541.1 4221.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
