# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2401205'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 N4 O5'
_chemical_formula_sum            'C54 H36 N4 O5'
_chemical_formula_weight         820.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.7158(6)
_cell_length_b                   40.9507(11)
_cell_length_c                   14.8230(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13181.8(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.29
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.8600.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            147661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.555
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                16092
_reflns_number_total             24194
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 5689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.19(9)
_refine_ls_extinction_coef       0.00242(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1788
_refine_ls_number_reflns         24194
_refine_ls_number_restraints     711
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1679P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C157-C154 \\sim C161-C154
 with sigma of 0.02
 O5-C48A \\sim O5-C48B
 with sigma of 0.02
 C1G-C146 \\sim C49-C146
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61 \\sim C55A \\sim C56A \\sim C58A \\sim C57A \\sim C59A \\sim C60A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C54B \\sim C51B \\sim C52B \\sim C48B \\sim C53B \\sim C49B \\sim C50B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C154 \\sim C157 \\sim C160 \\sim C155 \\sim C156 \\sim C158 \\sim C159: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C154 \\sim C161 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C53A \\sim C48A \\sim C51A \\sim C54A \\sim C50A \\sim C52A \\sim C49A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C61 \\sim C55 \\sim C59 \\sim C56 \\sim C58 \\sim C60 \\sim C57: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C146 \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C48 \\sim C146 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C61, C55A, C56A, C58A, C57A, C59A, C60A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5, C54B, C51B, C52B, C48B, C53B, C49B, C50B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C154, C157, C160, C155, C156, C158, C159
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C154, C161, C1A, C1B, C1C, C1D, C1E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5, C53A, C48A, C51A, C54A, C50A, C52A, C49A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C61, C55, C59, C56, C58, C60, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C146, C1F, C1G, C1H, C1I, C1J, C1K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C48, C146, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C161)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=
 Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C157)=Sof(C158)=Sof(H158)=Sof(C159)=Sof(H159)=
 Sof(C160)=Sof(H160)=Sof(C155)=Sof(H155)=Sof(C156)=Sof(H156)=FVAR(1)
 Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(C50B)=Sof(H50B)=Sof(C51B)=
 Sof(H51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(H54B)=1-FVAR(2)
 Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=FVAR(2)
 Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=1-FVAR(3)
 Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=
 Sof(H59)=Sof(C60)=Sof(H60)=FVAR(3)
 Sof(H14C)=Sof(H14D)=Sof(C49)=Sof(C53)=Sof(H53)=Sof(C51)=Sof(H51)=Sof(C50)=
 Sof(H50)=Sof(C52)=Sof(H52)=Sof(C48)=Sof(H48)=1-FVAR(4)
 Sof(H14A)=Sof(H14B)=Sof(C1G)=Sof(C1K)=Sof(H1K)=Sof(C1I)=Sof(H1I)=Sof(C1H)=
 Sof(H1H)=Sof(C1J)=Sof(H1J)=Sof(C1F)=Sof(H1F)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C48A(H48A,H48B), C48B(H48C,H48D), C102(H10A,H10B), C94(H94A,
 H94B), C154(H15A,H15B), C154(H15C,H15D), C146(H14A,H14B), C146(H14C,H14D)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C29(H29), C16(H16), C28(H28), C2(H2A), C37(H37), C38(H38),
 C6(H6), C42(H42), C35(H35), C4(H4), C36(H36), C3(H3), C43(H43), C44(H44),
 C45(H45), C8(H8), C13(H13), C34(H34), C5(H5), C12(H12A), C31(H31), C17(H17),
 C22(H22), C23(H23), C46(H46), C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A),
 C54A(H54A), C50B(H50B), C51B(H51B), C52B(H52B), C53B(H53B), C54B(H54B),
 N5(H5A), N6(H6A), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C75(H75),
 C81(H81), C73(H73), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108),
  C67(H67), C62(H62), C85(H85), C80(H80), C96(H96), C97(H97), C98(H98),
 C99(H99), C100(H100), C66(H66), C72(H72), C76(H76), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A),
 C60A(H60A), N11(H11), N12(H12), C120(H120), C130(H130), C126(H126), C140(H140),
  C144(H144), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C142(H142), C129(H129), C020(H020), C127(H127), C141(H141), C121(H121),
 C116(H116), C143(H143), C137(H137), C02O(H02O), C158(H158), C159(H159),
 C160(H160), C155(H155), C156(H156), C1K(H1K), C1I(H1I), C1H(H1H), C1J(H1J),
 C1F(H1F), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C53(H53), C51(H51),
  C50(H50), C52(H52), C48(H48)
6.c Fitted hexagon refined as free rotating group:
 C49A(C50A,C51A,C52A,C53A,C54A), C49B(C50B,C51B,C52B,C53B,C54B), C87(C88,C89,
 C90,C91,C92), C103(C104,C105,C106,C107,C108), C95(C96,C97,C98,C99,C100),
 C55(C56,C57,C58,C59,C60), C55A(C56A,C57A,C58A,C59A,C60A), C109(C110,C111,C112,
 C113,C114), C157(C158,C159,C160,C155,C156), C1G(C1K,C1I,C1H,C1J,C1F), C161(C1A,
 C1B,C1C,C1D,C1E), C49(C53,C51,C50,C52,C48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1308(2) 0.21457(11) 0.8272(3) 0.0593(11) Uani 1 1 d . . . . .
O3 O 0.2734(2) 0.20352(14) 0.4384(3) 0.0721(13) Uani 1 1 d . . . . .
O4 O -0.0193(2) 0.29170(13) 0.5158(3) 0.0663(12) Uani 1 1 d . . . . .
O5 O -0.0190(2) 0.28186(14) 0.6661(3) 0.0714(13) Uani 1 1 d D . . . .
O2 O 0.28001(19) 0.19060(11) 0.5857(3) 0.0590(11) Uani 1 1 d . . . . .
N4 N 0.2132(2) 0.29810(12) 0.4128(4) 0.0526(12) Uani 1 1 d . . . . .
N2 N 0.0694(2) 0.28191(12) 0.5954(3) 0.0485(11) Uani 1 1 d . . . . .
H2 H 0.081821 0.278067 0.650855 0.058 Uiso 1 1 calc R U . . .
N1 N 0.1878(2) 0.19762(11) 0.5296(3) 0.0475(11) Uani 1 1 d . . . . .
H1 H 0.177391 0.190893 0.583930 0.057 Uiso 1 1 calc R U . . .
N3 N 0.0389(2) 0.21594(13) 0.3558(4) 0.0577(13) Uani 1 1 d . . . . .
C24 C 0.2558(3) 0.26495(15) 0.6716(5) 0.0564(15) Uani 1 1 d . . . . .
C25 C 0.1957(3) 0.25872(13) 0.6379(4) 0.0480(13) Uani 1 1 d . . . . .
C29 C 0.2996(3) 0.27998(16) 0.6136(5) 0.0581(16) Uani 1 1 d . . . . .
H29 H 0.339479 0.284903 0.636005 0.070 Uiso 1 1 calc R U . . .
C16 C -0.0113(3) 0.19063(16) 0.7205(5) 0.0633(17) Uani 1 1 d . . . . .
H16 H -0.051516 0.183108 0.734921 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1769(3) 0.23153(16) 0.7808(4) 0.0559(15) Uani 1 1 d . . . . .
C28 C 0.2855(3) 0.28739(16) 0.5274(5) 0.0581(15) Uani 1 1 d . . . . .
H28 H 0.317406 0.293544 0.486956 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1160(3) 0.28297(13) 0.5293(4) 0.0485(13) Uani 1 1 d . . . . .
C2 C 0.1603(4) 0.23880(19) 0.1978(5) 0.0702(19) Uani 1 1 d . . . . .
H2A H 0.191588 0.244654 0.239643 0.084 Uiso 1 1 calc R U . . .
C33 C 0.1419(3) 0.31512(14) 0.2956(4) 0.0521(14) Uani 1 1 d . . . . .
C37 C 0.0767(3) 0.32182(19) 0.1658(5) 0.0696(18) Uani 1 1 d . . . . .
H37 H 0.039252 0.317088 0.135422 0.084 Uiso 1 1 calc R U . . .
C38 C 0.0877(3) 0.30891(17) 0.2508(5) 0.0597(16) Uani 1 1 d . . . . .
H38 H 0.057248 0.295572 0.278450 0.072 Uiso 1 1 calc R U . . .
C6 C 0.0611(4) 0.21497(19) 0.1680(5) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.024286 0.204873 0.188491 0.089 Uiso 1 1 calc R U . . .
C42 C 0.3519(4) 0.1768(2) 0.7422(6) 0.080(2) Uani 1 1 d . . . . .
H42 H 0.322791 0.159866 0.731321 0.096 Uiso 1 1 calc R U . . .
C35 C 0.1751(4) 0.34822(17) 0.1682(5) 0.0702(19) Uani 1 1 d . . . . .
H35 H 0.204681 0.361829 0.139774 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1239(5) 0.2365(3) 0.0463(6) 0.100(3) Uani 1 1 d . . . . .
H4 H 0.129813 0.240752 -0.016034 0.120 Uiso 1 1 calc R U . . .
C36 C 0.1202(4) 0.34155(18) 0.1255(5) 0.0668(18) Uani 1 1 d . . . . .
H36 H 0.112265 0.350604 0.067626 0.080 Uiso 1 1 calc R U . . .
C18 C 0.0864(3) 0.20764(15) 0.7654(4) 0.0544(15) Uani 1 1 d . . . . .
C19 C 0.1022(3) 0.21829(14) 0.6786(4) 0.0498(14) Uani 1 1 d . . . . .
C39 C 0.2494(3) 0.19786(15) 0.5099(5) 0.0542(15) Uani 1 1 d . . . . .
C40 C 0.3472(3) 0.1911(2) 0.5802(5) 0.072(2) Uani 1 1 d . . . . .
H40A H 0.360916 0.209105 0.540441 0.086 Uiso 1 1 calc R U . . .
H40B H 0.362482 0.170241 0.554867 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0302(3) 0.21175(14) 0.4454(4) 0.0503(14) Uani 1 1 d . . . . .
C41 C 0.3717(3) 0.19584(16) 0.6721(5) 0.0553(15) Uani 1 1 d . . . . .
C3 C 0.1680(5) 0.2453(2) 0.1060(5) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.204285 0.255853 0.085419 0.104 Uiso 1 1 calc R U . . .
C43 C 0.3737(4) 0.1818(3) 0.8283(7) 0.099(3) Uani 1 1 d . . . . .
H43 H 0.359098 0.168695 0.876641 0.119 Uiso 1 1 calc R U . . .
C44 C 0.4165(5) 0.2058(3) 0.8443(7) 0.111(4) Uani 1 1 d . . . . .
H44 H 0.431741 0.208942 0.903764 0.133 Uiso 1 1 calc R U . . .
C45 C 0.4378(4) 0.2256(3) 0.7752(7) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.466466 0.242630 0.786699 0.106 Uiso 1 1 calc R U . . .
C47 C 0.0080(3) 0.28602(15) 0.5847(4) 0.0532(14) Uani 1 1 d . . . . .
C15 C 0.0629(3) 0.20936(13) 0.6056(4) 0.0481(13) Uani 1 1 d . . . . .
C8 C 0.1480(3) 0.21101(15) 0.3827(4) 0.0528(14) Uani 1 1 d . . . . .
H8 H 0.188148 0.209548 0.357768 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0787(3) 0.21070(13) 0.5100(4) 0.0474(13) Uani 1 1 d . . . . .
C13 C -0.0433(3) 0.19776(15) 0.5621(5) 0.0585(16) Uani 1 1 d . . . . .
H13 H -0.083756 0.191098 0.578204 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0967(3) 0.21743(15) 0.3258(4) 0.0550(15) Uani 1 1 d . . . . .
C14 C 0.0025(3) 0.19866(14) 0.6289(4) 0.0503(14) Uani 1 1 d . . . . .
C34 C 0.1875(3) 0.33486(16) 0.2546(5) 0.0634(17) Uani 1 1 d . . . . .
H34 H 0.225535 0.339055 0.284227 0.076 Uiso 1 1 calc R U . . .
C5 C 0.0697(5) 0.2212(3) 0.0748(5) 0.096(3) Uani 1 1 d . . . . .
H5 H 0.039072 0.215125 0.032284 0.116 Uiso 1 1 calc R U . . .
C12 C -0.0316(3) 0.20611(15) 0.4753(5) 0.0558(15) Uani 1 1 d . . . . .
H12A H -0.064719 0.208259 0.433904 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1049(3) 0.29496(14) 0.4447(4) 0.0495(13) Uani 1 1 d . . . . .
H31 H 0.063793 0.298997 0.425565 0.059 Uiso 1 1 calc R U . . .
C1 C 0.1059(3) 0.22352(17) 0.2281(5) 0.0631(17) Uani 1 1 d . . . . .
C17 C 0.0307(3) 0.19334(17) 0.7875(5) 0.0632(17) Uani 1 1 d . . . . .
H17 H 0.022289 0.185802 0.846857 0.076 Uiso 1 1 calc R U . . .
C32 C 0.1535(3) 0.30120(13) 0.3870(4) 0.0508(14) Uani 1 1 d . . . . .
C9 C 0.1395(3) 0.20700(13) 0.4722(4) 0.0494(14) Uani 1 1 d . . . . .
C20 C 0.1587(3) 0.23735(13) 0.6925(4) 0.0473(13) Uani 1 1 d . . . . .
C22 C 0.2321(3) 0.24035(17) 0.8190(5) 0.0630(17) Uani 1 1 d . . . . .
H22 H 0.241775 0.236151 0.880383 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2723(3) 0.25585(17) 0.7608(5) 0.0614(17) Uani 1 1 d . . . . .
H23 H 0.312695 0.260622 0.781414 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1767(3) 0.27462(13) 0.5542(4) 0.0473(13) Uani 1 1 d . . . . .
C46 C 0.4156(3) 0.21975(17) 0.6869(5) 0.0642(17) Uani 1 1 d . . . . .
H46 H 0.430807 0.232233 0.637717 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2239(3) 0.28612(14) 0.4962(4) 0.0519(14) Uani 1 1 d . . . . .
C48A C -0.0855(8) 0.2892(7) 0.6764(19) 0.058(5) Uani 0.47(4) 1 d D U P A 1
H48A H -0.106184 0.289287 0.616874 0.069 Uiso 0.47(4) 1 calc R U P A 1
H48B H -0.091363 0.310817 0.705036 0.069 Uiso 0.47(4) 1 calc R U P A 1
C49A C -0.1131(11) 0.2607(6) 0.7395(12) 0.059(5) Uani 0.47(4) 1 d G U P A 1
C50A C -0.1629(9) 0.2395(6) 0.7332(12) 0.059(5) Uani 0.47(4) 1 d G U P A 1
H50A H -0.183967 0.236987 0.677518 0.071 Uiso 0.47(4) 1 calc R U P A 1
C51A C -0.1818(8) 0.2219(4) 0.8085(18) 0.069(5) Uani 0.47(4) 1 d G U P A 1
H51A H -0.215766 0.207394 0.804270 0.083 Uiso 0.47(4) 1 calc R U P A 1
C52A C -0.1509(10) 0.2255(5) 0.8900(14) 0.082(5) Uani 0.47(4) 1 d G U P A 1
H52A H -0.163781 0.213532 0.941503 0.098 Uiso 0.47(4) 1 calc R U P A 1
C53A C -0.1011(10) 0.2468(6) 0.8963(11) 0.083(6) Uani 0.47(4) 1 d G U P A 1
H53A H -0.079998 0.249265 0.951985 0.099 Uiso 0.47(4) 1 calc R U P A 1
C54A C -0.0822(10) 0.2644(6) 0.8210(15) 0.074(6) Uani 0.47(4) 1 d G U P A 1
H54A H -0.048199 0.278859 0.825233 0.089 Uiso 0.47(4) 1 calc R U P A 1
C48B C -0.0870(7) 0.2782(8) 0.6566(18) 0.068(5) Uani 0.53(4) 1 d D U P A 2
H48C H -0.107041 0.299763 0.648638 0.081 Uiso 0.53(4) 1 calc R U P A 2
H48D H -0.097440 0.264130 0.604589 0.081 Uiso 0.53(4) 1 calc R U P A 2
C49B C -0.1055(11) 0.2631(5) 0.7412(13) 0.068(5) Uani 0.53(4) 1 d G U P A 2
C50B C -0.1552(10) 0.2446(6) 0.7120(13) 0.072(5) Uani 0.53(4) 1 d G U P A 2
H50B H -0.170971 0.247423 0.652707 0.087 Uiso 0.53(4) 1 calc R U P A 2
C51B C -0.1819(8) 0.2218(4) 0.769(2) 0.083(5) Uani 0.53(4) 1 d G U P A 2
H51B H -0.215909 0.209097 0.749535 0.100 Uiso 0.53(4) 1 calc R U P A 2
C52B C -0.1589(9) 0.2176(5) 0.8562(19) 0.095(6) Uani 0.53(4) 1 d G U P A 2
H52B H -0.177147 0.202048 0.895537 0.113 Uiso 0.53(4) 1 calc R U P A 2
C53B C -0.1092(10) 0.2362(6) 0.8854(13) 0.091(5) Uani 0.53(4) 1 d G U P A 2
H53B H -0.093447 0.233326 0.944712 0.109 Uiso 0.53(4) 1 calc R U P A 2
C54B C -0.0825(9) 0.2590(6) 0.8279(15) 0.078(5) Uani 0.53(4) 1 d G U P A 2
H54B H -0.048508 0.271652 0.847885 0.094 Uiso 0.53(4) 1 calc R U P A 2
O10 O 0.35253(19) 0.45929(11) 0.4465(3) 0.0620(11) Uani 1 1 d . . . . .
O7 O 0.0506(2) 0.36646(14) 0.5504(4) 0.0788(14) Uani 1 1 d . . . . .
O9 O 0.3456(2) 0.45298(14) 0.5994(4) 0.0788(14) Uani 1 1 d . . . . .
O6 O 0.2066(2) 0.43057(12) 0.2146(3) 0.0679(12) Uani 1 1 d . . . . .
O8 O 0.0495(2) 0.37373(12) 0.3991(4) 0.0668(12) Uani 1 1 d . . . . .
N7 N 0.2815(3) 0.36026(14) 0.6525(4) 0.0743(17) Uani 1 1 d . . . . .
N5 N 0.1389(2) 0.37350(12) 0.4659(4) 0.0540(12) Uani 1 1 d . . . . .
H5A H 0.150666 0.376624 0.409729 0.065 Uiso 1 1 calc R U . . .
N6 N 0.2601(2) 0.45624(12) 0.5073(4) 0.0585(13) Uani 1 1 d . . . . .
H6A H 0.249514 0.461707 0.452071 0.070 Uiso 1 1 calc R U . . .
N8 N 0.1091(3) 0.44419(14) 0.6805(4) 0.0660(15) Uani 1 1 d . . . . .
C82 C 0.1014(3) 0.44713(15) 0.5885(5) 0.0581(16) Uani 1 1 d . . . . .
C101 C 0.3228(3) 0.45602(15) 0.5250(5) 0.0620(17) Uani 1 1 d . . . . .
C87 C 0.1709(3) 0.43629(14) 0.8099(3) 0.074(2) Uani 1 1 d G . . . .
C88 C 0.1244(3) 0.41860(15) 0.8519(4) 0.106(3) Uani 1 1 d G . . . .
H88 H 0.090922 0.410361 0.817450 0.127 Uiso 1 1 calc R U . . .
C89 C 0.1268(4) 0.41295(18) 0.9443(4) 0.126(4) Uani 1 1 d G . . . .
H89 H 0.095062 0.400862 0.972997 0.151 Uiso 1 1 calc R U . . .
C90 C 0.1758(4) 0.4250(2) 0.9947(3) 0.132(5) Uani 1 1 d G . . . .
H90 H 0.177481 0.421150 1.057851 0.158 Uiso 1 1 calc R U . . .
C91 C 0.2223(4) 0.4427(2) 0.9527(4) 0.132(4) Uani 1 1 d G . . . .
H91 H 0.255760 0.450936 0.987157 0.159 Uiso 1 1 calc R U . . .
C92 C 0.2198(3) 0.44834(17) 0.8603(4) 0.108(3) Uani 1 1 d G . . . .
H92 H 0.251621 0.460435 0.831609 0.130 Uiso 1 1 calc R U . . .
C75 C 0.1078(4) 0.45577(18) 0.2463(5) 0.0699(19) Uani 1 1 d . . . . .
H75 H 0.100783 0.461248 0.184899 0.084 Uiso 1 1 calc R U . . .
C79 C 0.1755(3) 0.43245(15) 0.3611(4) 0.0538(14) Uani 1 1 d . . . . .
C70 C 0.2302(3) 0.41216(15) 0.3557(4) 0.0537(14) Uani 1 1 d . . . . .
C93 C 0.0767(3) 0.37078(15) 0.4790(6) 0.0609(17) Uani 1 1 d . . . . .
C81 C 0.0403(3) 0.45449(16) 0.5558(6) 0.0640(18) Uani 1 1 d . . . . .
H81 H 0.006448 0.454577 0.596481 0.077 Uiso 1 1 calc R U . . .
C71 C 0.2487(3) 0.41403(17) 0.2674(5) 0.0626(17) Uani 1 1 d . . . . .
C64 C 0.2473(3) 0.37941(15) 0.5041(5) 0.0574(15) Uani 1 1 d . . . . .
C73 C 0.3432(4) 0.38909(17) 0.2938(6) 0.0709(19) Uani 1 1 d . . . . .
H73 H 0.383176 0.382660 0.274926 0.085 Uiso 1 1 calc R U . . .
C61 C 0.2238(4) 0.35659(17) 0.6764(5) 0.0714(19) Uani 1 1 d . U . . .
C103 C 0.4458(2) 0.44918(12) 0.3638(3) 0.0664(18) Uani 1 1 d G . . . .
C104 C 0.4905(2) 0.42494(12) 0.3595(3) 0.072(2) Uani 1 1 d G . . . .
H104 H 0.505471 0.415249 0.413476 0.087 Uiso 1 1 calc R U . . .
C105 C 0.5132(2) 0.41487(13) 0.2764(4) 0.094(3) Uani 1 1 d G . . . .
H105 H 0.543802 0.398306 0.273561 0.112 Uiso 1 1 calc R U . . .
C106 C 0.4913(3) 0.42905(18) 0.1975(3) 0.107(3) Uani 1 1 d G . . . .
H106 H 0.506855 0.422168 0.140727 0.129 Uiso 1 1 calc R U . . .
C107 C 0.4466(3) 0.45329(18) 0.2017(3) 0.111(3) Uani 1 1 d G . . . .
H107 H 0.431578 0.462973 0.147806 0.133 Uiso 1 1 calc R U . . .
C108 C 0.4238(2) 0.46335(13) 0.2848(4) 0.088(2) Uani 1 1 d G . . . .
H108 H 0.393247 0.479917 0.287720 0.105 Uiso 1 1 calc R U . . .
C67 C 0.3710(3) 0.37261(17) 0.4504(7) 0.074(2) Uani 1 1 d . . . . .
H67 H 0.411611 0.367698 0.430829 0.088 Uiso 1 1 calc R U . . .
C62 C 0.1742(4) 0.36118(15) 0.6185(5) 0.0634(17) Uani 1 1 d . . . . .
H62 H 0.133217 0.357158 0.638146 0.076 Uiso 1 1 calc R U . . .
C85 C 0.2180(3) 0.44611(16) 0.6572(5) 0.0642(17) Uani 1 1 d . . . . .
H85 H 0.257953 0.446839 0.683366 0.077 Uiso 1 1 calc R U . . .
C69 C 0.2660(3) 0.39186(14) 0.4150(5) 0.0563(16) Uani 1 1 d . . . . .
C83 C 0.1511(3) 0.44589(15) 0.5277(5) 0.0574(16) Uani 1 1 d . . . . .
C77 C 0.0778(3) 0.45667(15) 0.4024(5) 0.0600(16) Uani 1 1 d . . . . .
C63 C 0.1862(3) 0.37201(14) 0.5295(5) 0.0573(16) Uani 1 1 d . . . . .
C74 C 0.1620(3) 0.44074(16) 0.2745(5) 0.0613(16) Uani 1 1 d . . . . .
C80 C 0.0312(3) 0.46109(16) 0.4698(6) 0.0653(18) Uani 1 1 d . . . . .
H80 H -0.007887 0.469136 0.451674 0.078 Uiso 1 1 calc R U . . .
C102 C 0.4203(3) 0.4588(2) 0.4537(6) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.433289 0.442933 0.500308 0.092 Uiso 1 1 calc R U . . .
H10B H 0.435708 0.480669 0.470953 0.092 Uiso 1 1 calc R U . . .
C65 C 0.2931(3) 0.37049(16) 0.5668(5) 0.0664(18) Uani 1 1 d . . . . .
C68 C 0.3261(3) 0.38405(16) 0.3850(6) 0.0668(19) Uani 1 1 d . . . . .
C84 C 0.2113(3) 0.44888(14) 0.5660(5) 0.0553(15) Uani 1 1 d . . . . .
C94 C -0.0175(3) 0.3711(2) 0.3940(7) 0.085(2) Uani 1 1 d . . . . .
H94A H -0.035973 0.375642 0.453796 0.102 Uiso 1 1 calc R U . . .
H94B H -0.029473 0.348759 0.375494 0.102 Uiso 1 1 calc R U . . .
C95 C -0.0400(2) 0.39521(10) 0.3269(3) 0.0647(17) Uani 1 1 d G . . . .
C96 C -0.0189(2) 0.39420(13) 0.2383(4) 0.089(2) Uani 1 1 d G . . . .
H96 H 0.009884 0.377981 0.220510 0.107 Uiso 1 1 calc R U . . .
C97 C -0.0400(3) 0.41693(17) 0.1759(3) 0.105(3) Uani 1 1 d G . . . .
H97 H -0.025628 0.416242 0.115434 0.126 Uiso 1 1 calc R U . . .
C98 C -0.0822(3) 0.44067(15) 0.2020(4) 0.098(3) Uani 1 1 d G . . . .
H98 H -0.096580 0.456200 0.159364 0.117 Uiso 1 1 calc R U . . .
C99 C -0.1032(2) 0.44168(11) 0.2905(4) 0.083(2) Uani 1 1 d G . . . .
H99 H -0.132020 0.457898 0.308370 0.099 Uiso 1 1 calc R U . . .
C100 C -0.0821(2) 0.41895(12) 0.3530(3) 0.0655(17) Uani 1 1 d G . . . .
H100 H -0.096509 0.419636 0.413447 0.079 Uiso 1 1 calc R U . . .
C66 C 0.3566(4) 0.36884(17) 0.5369(6) 0.072(2) Uani 1 1 d . . . . .
H66 H 0.388356 0.365025 0.579759 0.086 Uiso 1 1 calc R U . . .
C78 C 0.1371(3) 0.44471(14) 0.4326(4) 0.0523(14) Uani 1 1 d . . . . .
C72 C 0.3049(4) 0.40267(19) 0.2325(6) 0.074(2) Uani 1 1 d . . . . .
H72 H 0.315176 0.404399 0.170357 0.089 Uiso 1 1 calc R U . . .
C76 C 0.0656(3) 0.46219(16) 0.3117(5) 0.0673(19) Uani 1 1 d . . . . .
H76 H 0.026540 0.470692 0.294891 0.081 Uiso 1 1 calc R U . . .
C86 C 0.1660(4) 0.44218(16) 0.7123(5) 0.0644(18) Uani 1 1 d . . . . .
C55 C 0.2285(17) 0.3417(9) 0.7623(16) 0.098(6) Uani 0.27(2) 1 d G U P B 1
C56 C 0.1753(14) 0.3301(11) 0.803(2) 0.110(8) Uani 0.27(2) 1 d G U P B 1
H56 H 0.137393 0.330159 0.771325 0.132 Uiso 0.27(2) 1 calc R U P B 1
C57 C 0.1775(15) 0.3184(10) 0.891(2) 0.116(8) Uani 0.27(2) 1 d G U P B 1
H57 H 0.141194 0.310411 0.919356 0.139 Uiso 0.27(2) 1 calc R U P B 1
C58 C 0.2330(18) 0.3183(8) 0.9381(17) 0.121(9) Uani 0.27(2) 1 d G U P B 1
H58 H 0.234539 0.310249 0.998221 0.146 Uiso 0.27(2) 1 calc R U P B 1
C59 C 0.2862(16) 0.3299(8) 0.897(2) 0.116(8) Uani 0.27(2) 1 d G U P B 1
H59 H 0.324083 0.329835 0.929055 0.139 Uiso 0.27(2) 1 calc R U P B 1
C60 C 0.2839(15) 0.3416(9) 0.809(2) 0.112(8) Uani 0.27(2) 1 d G U P B 1
H60 H 0.320283 0.349583 0.781024 0.134 Uiso 0.27(2) 1 calc R U P B 1
C55A C 0.2085(5) 0.3446(2) 0.7717(4) 0.073(3) Uani 0.73(2) 1 d G U P B 2
C56A C 0.1598(4) 0.3234(2) 0.7878(6) 0.083(3) Uani 0.73(2) 1 d G U P B 2
H56A H 0.131583 0.318339 0.740851 0.099 Uiso 0.73(2) 1 calc R U P B 2
C57A C 0.1523(4) 0.3096(2) 0.8728(7) 0.091(4) Uani 0.73(2) 1 d G U P B 2
H57A H 0.118935 0.295064 0.883829 0.109 Uiso 0.73(2) 1 calc R U P B 2
C58A C 0.1935(6) 0.3169(2) 0.9415(5) 0.098(4) Uani 0.73(2) 1 d G U P B 2
H58A H 0.188361 0.307479 0.999584 0.118 Uiso 0.73(2) 1 calc R U P B 2
C59A C 0.2423(6) 0.3381(2) 0.9254(5) 0.102(4) Uani 0.73(2) 1 d G U P B 2
H59A H 0.270437 0.343169 0.972362 0.123 Uiso 0.73(2) 1 calc R U P B 2
C60A C 0.2498(5) 0.3520(2) 0.8404(6) 0.089(4) Uani 0.73(2) 1 d G U P B 2
H60A H 0.283086 0.366444 0.829385 0.107 Uiso 0.73(2) 1 calc R U P B 2
O15 O 0.6996(3) 0.42207(14) 0.8937(3) 0.0875(16) Uani 1 1 d . . . . .
O12 O 0.8611(2) 0.37820(14) 0.6908(3) 0.0780(14) Uani 1 1 d . . . . .
O11 O 0.8626(3) 0.38911(14) 0.5416(4) 0.0791(15) Uani 1 1 d . . . . .
O13 O 0.5474(2) 0.45557(15) 0.5424(3) 0.0760(14) Uani 1 1 d . . . . .
O14 O 0.5458(2) 0.45832(14) 0.6934(3) 0.0750(14) Uani 1 1 d . . . . .
N11 N 0.7728(3) 0.38250(13) 0.6224(4) 0.0622(14) Uani 1 1 d . . . . .
H11 H 0.759891 0.379439 0.678089 0.075 Uiso 1 1 calc R U . . .
N9 N 0.6323(3) 0.37671(12) 0.4312(4) 0.0588(13) Uani 1 1 d . . . . .
N10 N 0.7786(3) 0.47097(12) 0.4381(4) 0.0556(12) Uani 1 1 d . . . . .
N12 N 0.6357(2) 0.46231(13) 0.6237(4) 0.0576(13) Uani 1 1 d . . . . .
H12 H 0.647777 0.466492 0.679181 0.069 Uiso 1 1 calc R U . . .
C132 C 0.7615(3) 0.45181(14) 0.6828(5) 0.0589(16) Uani 1 1 d . . . . .
C125 C 0.6605(4) 0.4063(2) 0.8358(5) 0.081(2) Uani 1 1 d . . . . .
C145 C 0.8354(4) 0.38406(17) 0.6112(5) 0.0632(17) Uani 1 1 d . . . . .
C123 C 0.6446(4) 0.39177(16) 0.6786(5) 0.0629(17) Uani 1 1 d . . . . .
C154 C 0.4808(4) 0.4526(2) 0.6932(5) 0.084(2) Uani 1 1 d D U . . .
H15A H 0.471355 0.429382 0.681242 0.100 Uiso 0.672(10) 1 calc R U P C 1
H15B H 0.459896 0.466345 0.647501 0.100 Uiso 0.672(10) 1 calc R U P C 1
H15C H 0.472225 0.435126 0.648865 0.100 Uiso 0.328(10) 1 calc R U P C 2
H15D H 0.460483 0.472697 0.670812 0.100 Uiso 0.328(10) 1 calc R U P C 2
C120 C 0.5604(4) 0.36858(16) 0.5493(6) 0.0697(19) Uani 1 1 d . . . . .
H120 H 0.529776 0.363489 0.505697 0.084 Uiso 1 1 calc R U . . .
C130 C 0.8327(4) 0.4666(2) 0.8059(6) 0.080(2) Uani 1 1 d . . . . .
H130 H 0.870560 0.476017 0.824538 0.096 Uiso 1 1 calc R U . . .
C126 C 0.6074(5) 0.3892(2) 0.8644(7) 0.096(3) Uani 1 1 d . . . . .
H126 H 0.597561 0.386573 0.926385 0.115 Uiso 1 1 calc R U . . .
C153 C 0.5728(3) 0.45835(16) 0.6130(4) 0.0586(16) Uani 1 1 d . . . . .
C140 C 0.7533(3) 0.48887(16) 0.2582(5) 0.0655(17) Uani 1 1 d . . . . .
H140 H 0.788693 0.498188 0.285753 0.079 Uiso 1 1 calc R U . . .
C144 C 0.6595(3) 0.45882(16) 0.2676(5) 0.0595(16) Uani 1 1 d . . . . .
H144 H 0.629615 0.447461 0.302295 0.071 Uiso 1 1 calc R U . . .
C118 C 0.6652(3) 0.38630(14) 0.5857(4) 0.0560(15) Uani 1 1 d . . . . .
C124 C 0.6771(4) 0.40971(17) 0.7455(5) 0.0654(18) Uani 1 1 d . . . . .
C109 C 0.7027(2) 0.38117(11) 0.3049(2) 0.0580(15) Uani 1 1 d G . . . .
C110 C 0.66149(19) 0.36535(11) 0.2480(3) 0.0678(19) Uani 1 1 d G . . . .
H110 H 0.626271 0.354797 0.272395 0.081 Uiso 1 1 calc R U . . .
C111 C 0.6718(2) 0.36498(12) 0.1555(3) 0.079(2) Uani 1 1 d G . . . .
H111 H 0.643582 0.354174 0.116593 0.094 Uiso 1 1 calc R U . . .
C112 C 0.7233(3) 0.38043(13) 0.1198(2) 0.082(2) Uani 1 1 d G . . . .
H112 H 0.730325 0.380179 0.056510 0.099 Uiso 1 1 calc R U . . .
C113 C 0.7645(2) 0.39625(12) 0.1766(3) 0.0716(19) Uani 1 1 d G . . . .
H113 H 0.799757 0.406807 0.152230 0.086 Uiso 1 1 calc R U . . .
C114 C 0.75426(19) 0.39662(11) 0.2692(3) 0.0636(17) Uani 1 1 d G . . . .
H114 H 0.782447 0.407430 0.308032 0.076 Uiso 1 1 calc R U . . .
C142 C 0.6944(4) 0.4785(2) 0.1254(5) 0.075(2) Uani 1 1 d . . . . .
H142 H 0.689187 0.480506 0.061981 0.091 Uiso 1 1 calc R U . . .
C133 C 0.7275(4) 0.43378(17) 0.7473(5) 0.0673(18) Uani 1 1 d . . . . .
C129 C 0.7923(5) 0.4548(2) 0.8723(6) 0.088(3) Uani 1 1 d . . . . .
H129 H 0.799135 0.457866 0.934974 0.106 Uiso 1 1 calc R U . . .
C119 C 0.6199(3) 0.37810(14) 0.5200(5) 0.0586(16) Uani 1 1 d . . . . .
C020 C 0.8632(3) 0.47544(16) 0.6468(5) 0.0649(18) Uani 1 1 d . . . . .
H020 H 0.902189 0.483401 0.665776 0.078 Uiso 1 1 calc R U . . .
C136 C 0.6823(3) 0.46067(14) 0.5605(4) 0.0518(14) Uani 1 1 d . . . . .
C122 C 0.5875(4) 0.37753(17) 0.7055(5) 0.0681(19) Uani 1 1 d . . . . .
C128 C 0.7414(4) 0.43831(19) 0.8385(5) 0.075(2) Uani 1 1 d . . . . .
C127 C 0.5718(5) 0.3770(2) 0.7988(6) 0.086(2) Uani 1 1 d . . . . .
H127 H 0.533674 0.367298 0.815515 0.104 Uiso 1 1 calc R U . . .
C146 C 0.9280(4) 0.3827(3) 0.6946(6) 0.085(2) Uani 1 1 d D U . . .
H14A H 0.939349 0.404864 0.673308 0.102 Uiso 0.27(3) 1 calc R U P D 1
H14B H 0.949091 0.366422 0.656206 0.102 Uiso 0.27(3) 1 calc R U P D 1
H14C H 0.939581 0.405522 0.679882 0.102 Uiso 0.73(3) 1 calc R U P D 2
H14D H 0.949433 0.367735 0.652685 0.102 Uiso 0.73(3) 1 calc R U P D 2
C141 C 0.7443(4) 0.49204(19) 0.1671(5) 0.077(2) Uani 1 1 d . . . . .
H141 H 0.773434 0.503901 0.132231 0.092 Uiso 1 1 calc R U . . .
C117 C 0.7264(3) 0.38515(14) 0.5564(4) 0.0569(16) Uani 1 1 d . . . . .
C121 C 0.5464(4) 0.36659(17) 0.6381(5) 0.0698(19) Uani 1 1 d . . . . .
H121 H 0.507857 0.357609 0.655566 0.084 Uiso 1 1 calc R U . . .
C138 C 0.7213(3) 0.46812(14) 0.4091(4) 0.0542(15) Uani 1 1 d . . . . .
C134 C 0.7439(3) 0.45802(14) 0.5909(5) 0.0542(15) Uani 1 1 d . . . . .
C116 C 0.7397(3) 0.38396(14) 0.4645(4) 0.0556(15) Uani 1 1 d . . . . .
H116 H 0.780919 0.384896 0.443361 0.067 Uiso 1 1 calc R U . . .
C143 C 0.6508(4) 0.4617(2) 0.1774(5) 0.075(2) Uani 1 1 d . . . . .
H143 H 0.615520 0.452304 0.149720 0.090 Uiso 1 1 calc R U . . .
C139 C 0.7100(3) 0.47176(14) 0.3109(4) 0.0545(15) Uani 1 1 d . . . . .
C137 C 0.6716(3) 0.46399(14) 0.4690(4) 0.0527(14) Uani 1 1 d . . . . .
H137 H 0.630657 0.463477 0.446576 0.063 Uiso 1 1 calc R U . . .
C115 C 0.6902(3) 0.38132(14) 0.4044(5) 0.0587(16) Uani 1 1 d . . . . .
C131 C 0.8198(3) 0.46497(16) 0.7148(5) 0.0662(18) Uani 1 1 d . . . . .
C135 C 0.7898(3) 0.46693(15) 0.5280(5) 0.0581(16) Uani 1 1 d . . . . .
C02O C 0.8511(3) 0.47443(15) 0.5590(5) 0.0632(17) Uani 1 1 d . . . . .
H02O H 0.882857 0.478675 0.516586 0.076 Uiso 1 1 calc R U . . .
C157 C 0.4614(4) 0.4627(3) 0.7915(5) 0.088(3) Uani 0.672(10) 1 d DG U P C 1
C158 C 0.4034(4) 0.4766(3) 0.8011(5) 0.096(4) Uani 0.672(10) 1 d G U P C 1
H158 H 0.378055 0.479810 0.749612 0.116 Uiso 0.672(10) 1 calc R U P C 1
C159 C 0.3824(4) 0.4858(3) 0.8860(6) 0.118(4) Uani 0.672(10) 1 d G U P C 1
H159 H 0.342760 0.495269 0.892520 0.142 Uiso 0.672(10) 1 calc R U P C 1
C160 C 0.4195(5) 0.4811(4) 0.9613(5) 0.131(5) Uani 0.672(10) 1 d G U P C 1
H160 H 0.405172 0.487349 1.019333 0.157 Uiso 0.672(10) 1 calc R U P C 1
C155 C 0.4775(5) 0.4672(4) 0.9518(5) 0.134(5) Uani 0.672(10) 1 d G U P C 1
H155 H 0.502880 0.463970 1.003239 0.161 Uiso 0.672(10) 1 calc R U P C 1
C156 C 0.4985(4) 0.4580(3) 0.8669(7) 0.106(4) Uani 0.672(10) 1 d G U P C 1
H156 H 0.538176 0.448511 0.860331 0.127 Uiso 0.672(10) 1 calc R U P C 1
C1G C 0.9462(13) 0.3784(8) 0.7920(13) 0.089(6) Uani 0.27(3) 1 d DG U P D 1
C1K C 0.9056(11) 0.3761(10) 0.8642(18) 0.089(7) Uani 0.27(3) 1 d G U P D 1
H1K H 0.863418 0.381530 0.856213 0.107 Uiso 0.27(3) 1 calc R U P D 1
C1I C 0.9267(14) 0.3658(11) 0.9481(16) 0.099(8) Uani 0.27(3) 1 d G U P D 1
H1I H 0.898918 0.364269 0.997429 0.118 Uiso 0.27(3) 1 calc R U P D 1
C1H C 0.9884(16) 0.3579(8) 0.9598(15) 0.108(8) Uani 0.27(3) 1 d G U P D 1
H1H H 1.002796 0.350854 1.017105 0.129 Uiso 0.27(3) 1 calc R U P D 1
C1J C 1.0290(14) 0.3601(10) 0.8876(18) 0.110(8) Uani 0.27(3) 1 d G U P D 1
H1J H 1.071177 0.354699 0.895564 0.132 Uiso 0.27(3) 1 calc R U P D 1
C1F C 1.0079(14) 0.3704(11) 0.8037(14) 0.101(8) Uani 0.27(3) 1 d G U P D 1
H1F H 1.035679 0.371959 0.754347 0.121 Uiso 0.27(3) 1 calc R U P D 1
C161 C 0.4507(11) 0.4433(6) 0.7806(10) 0.093(5) Uani 0.328(10) 1 d DG U P C 2
C1A C 0.4006(11) 0.4224(7) 0.7896(12) 0.139(7) Uani 0.328(10) 1 d G U P C 2
H1A H 0.380050 0.414483 0.737390 0.166 Uiso 0.328(10) 1 calc R U P C 2
C1B C 0.3805(11) 0.4132(7) 0.8749(16) 0.157(8) Uani 0.328(10) 1 d G U P C 2
H1B H 0.346304 0.398896 0.880995 0.188 Uiso 0.328(10) 1 calc R U P C 2
C1C C 0.4106(13) 0.4248(7) 0.9512(11) 0.148(8) Uani 0.328(10) 1 d G U P C 2
H1C H 0.396900 0.418450 1.009479 0.178 Uiso 0.328(10) 1 calc R U P C 2
C1D C 0.4607(12) 0.4457(7) 0.9422(11) 0.111(7) Uani 0.328(10) 1 d G U P C 2
H1D H 0.481242 0.453590 0.994359 0.134 Uiso 0.328(10) 1 calc R U P C 2
C1E C 0.4807(10) 0.4549(6) 0.8569(14) 0.097(6) Uani 0.328(10) 1 d G U P C 2
H1E H 0.514989 0.469177 0.850755 0.116 Uiso 0.328(10) 1 calc R U P C 2
C49 C 0.9432(5) 0.3745(2) 0.7934(5) 0.075(3) Uani 0.73(3) 1 d DG U P D 2
C53 C 0.9099(5) 0.3897(3) 0.8618(7) 0.096(4) Uani 0.73(3) 1 d G U P D 2
H53 H 0.878630 0.405010 0.847131 0.115 Uiso 0.73(3) 1 calc R U P D 2
C51 C 0.9223(5) 0.3823(3) 0.9515(6) 0.104(4) Uani 0.73(3) 1 d G U P D 2
H51 H 0.899567 0.392684 0.998193 0.125 Uiso 0.73(3) 1 calc R U P D 2
C50 C 0.9681(6) 0.3599(3) 0.9729(5) 0.098(4) Uani 0.73(3) 1 d G U P D 2
H50 H 0.976551 0.354890 1.034239 0.117 Uiso 0.73(3) 1 calc R U P D 2
C52 C 1.0013(6) 0.3448(3) 0.9046(6) 0.097(4) Uani 0.73(3) 1 d G U P D 2
H52 H 1.032597 0.329423 0.919223 0.117 Uiso 0.73(3) 1 calc R U P D 2
C48 C 0.9889(5) 0.3521(3) 0.8149(6) 0.088(4) Uani 0.73(3) 1 d G U P D 2
H48 H 1.011660 0.341749 0.768160 0.105 Uiso 0.73(3) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.399(8) . ?
O1 C18 1.360(8) . ?
O3 C39 1.205(8) . ?
O4 C47 1.203(7) . ?
O5 C47 1.352(8) . ?
O5 C48A 1.483(16) . ?
O5 C48B 1.490(16) . ?
O2 C39 1.339(8) . ?
O2 C40 1.462(7) . ?
N4 C32 1.358(8) . ?
N4 C27 1.351(8) . ?
N2 H2 0.8800 . ?
N2 C30 1.409(8) . ?
N2 C47 1.353(8) . ?
N1 H1 0.8800 . ?
N1 C39 1.369(8) . ?
N1 C9 1.405(8) . ?
N3 C11 1.353(8) . ?
N3 C7 1.333(8) . ?
C24 C25 1.421(8) . ?
C24 C29 1.421(9) . ?
C24 C23 1.419(10) . ?
C25 C20 1.437(8) . ?
C25 C26 1.461(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.348(10) . ?
C16 H16 0.9500 . ?
C16 C14 1.429(9) . ?
C16 C17 1.352(10) . ?
C21 C20 1.388(9) . ?
C21 C22 1.373(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.416(9) . ?
C30 C31 1.369(9) . ?
C30 C26 1.411(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.396(10) . ?
C2 C1 1.410(10) . ?
C33 C38 1.377(9) . ?
C33 C34 1.415(9) . ?
C33 C32 1.491(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(10) . ?
C37 C36 1.380(10) . ?
C38 H38 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.417(11) . ?
C6 C1 1.366(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.369(11) . ?
C42 C43 1.377(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(11) . ?
C35 C34 1.419(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.353(13) . ?
C4 C5 1.397(14) . ?
C36 H36 0.9500 . ?
C18 C19 1.400(9) . ?
C18 C17 1.385(9) . ?
C19 C15 1.425(8) . ?
C19 C20 1.469(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.475(10) . ?
C11 C10 1.424(8) . ?
C11 C12 1.432(9) . ?
C41 C46 1.384(9) . ?
C3 H3 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.375(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.415(11) . ?
C15 C10 1.459(9) . ?
C15 C14 1.425(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.421(9) . ?
C8 C9 1.348(9) . ?
C10 C9 1.442(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(9) . ?
C13 C12 1.355(9) . ?
C7 C1 1.484(10) . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12A 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.383(8) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.381(10) . ?
C23 H23 0.9500 . ?
C26 C27 1.418(8) . ?
C46 H46 0.9500 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.61(3) . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.46(3) . ?
C49B C50B 1.3900 . ?
C49B C54B 1.3900 . ?
C50B H50B 0.9500 . ?
C50B C51B 1.3900 . ?
C51B H51B 0.9500 . ?
C51B C52B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C54B 1.3900 . ?
C54B H54B 0.9500 . ?
O10 C101 1.338(9) . ?
O10 C102 1.475(8) . ?
O7 C93 1.214(9) . ?
O9 C101 1.214(8) . ?
O6 C71 1.381(8) . ?
O6 C74 1.378(8) . ?
O8 C93 1.330(9) . ?
O8 C94 1.461(8) . ?
N7 C61 1.311(11) . ?
N7 C65 1.361(10) . ?
N5 H5A 0.8800 . ?
N5 C93 1.369(9) . ?
N5 C63 1.396(8) . ?
N6 H6A 0.8800 . ?
N6 C101 1.388(9) . ?
N6 C84 1.403(9) . ?
N8 C82 1.378(9) . ?
N8 C86 1.326(9) . ?
C82 C81 1.446(10) . ?
C82 C83 1.407(9) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C87 C86 1.471(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 H92 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.391(10) . ?
C75 C76 1.361(11) . ?
C79 C70 1.452(9) . ?
C79 C74 1.360(9) . ?
C79 C78 1.439(9) . ?
C70 C71 1.371(10) . ?
C70 C69 1.438(9) . ?
C81 H81 0.9500 . ?
C81 C80 1.318(11) . ?
C71 C72 1.405(11) . ?
C64 C69 1.472(10) . ?
C64 C63 1.412(10) . ?
C64 C65 1.410(10) . ?
C73 H73 0.9500 . ?
C73 C68 1.418(11) . ?
C73 C72 1.352(11) . ?
C61 C62 1.389(11) . ?
C61 C55 1.41(2) . ?
C61 C55A 1.532(10) . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C103 C102 1.496(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.452(11) . ?
C67 C66 1.329(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.416(10) . ?
C85 H85 0.9500 . ?
C85 C84 1.365(9) . ?
C85 C86 1.403(11) . ?
C69 C68 1.416(9) . ?
C83 C84 1.431(9) . ?
C83 C78 1.442(9) . ?
C77 C80 1.434(10) . ?
C77 C78 1.447(9) . ?
C77 C76 1.389(10) . ?
C80 H80 0.9500 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C65 C66 1.450(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.484(8) . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 H100 0.9500 . ?
C66 H66 0.9500 . ?
C72 H72 0.9500 . ?
C76 H76 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
O15 C125 1.369(10) . ?
O15 C128 1.392(10) . ?
O12 C145 1.327(8) . ?
O12 C146 1.466(10) . ?
O11 C145 1.207(9) . ?
O13 C153 1.188(8) . ?
O14 C154 1.430(10) . ?
O14 C153 1.329(8) . ?
N11 H11 0.8800 . ?
N11 C145 1.372(9) . ?
N11 C117 1.408(8) . ?
N9 C119 1.344(9) . ?
N9 C115 1.332(9) . ?
N10 C138 1.323(8) . ?
N10 C135 1.364(9) . ?
N12 H12 0.8800 . ?
N12 C153 1.383(9) . ?
N12 C136 1.381(8) . ?
C132 C133 1.415(10) . ?
C132 C134 1.437(9) . ?
C132 C131 1.455(10) . ?
C125 C126 1.414(12) . ?
C125 C124 1.393(11) . ?
C123 C118 1.466(9) . ?
C123 C124 1.422(10) . ?
C123 C122 1.426(10) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C154 H15C 0.9900 . ?
C154 H15D 0.9900 . ?
C154 C157 1.573(10) . ?
C154 C161 1.501(16) . ?
C120 H120 0.9500 . ?
C120 C119 1.418(10) . ?
C120 C121 1.354(11) . ?
C130 H130 0.9500 . ?
C130 C129 1.403(13) . ?
C130 C131 1.382(11) . ?
C126 H126 0.9500 . ?
C126 C127 1.340(13) . ?
C140 H140 0.9500 . ?
C140 C141 1.371(10) . ?
C140 C139 1.409(9) . ?
C144 H144 0.9500 . ?
C144 C143 1.355(10) . ?
C144 C139 1.377(9) . ?
C118 C119 1.425(9) . ?
C118 C117 1.399(10) . ?
C124 C133 1.473(10) . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C109 C115 1.500(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C142 H142 0.9500 . ?
C142 C141 1.366(11) . ?
C142 C143 1.402(11) . ?
C133 C128 1.398(10) . ?
C129 H129 0.9500 . ?
C129 C128 1.387(12) . ?
C020 H020 0.9500 . ?
C020 C131 1.444(11) . ?
C020 C02O 1.329(10) . ?
C136 C134 1.416(9) . ?
C136 C137 1.381(9) . ?
C122 C127 1.425(11) . ?
C122 C121 1.413(11) . ?
C127 H127 0.9500 . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C146 H14C 0.9900 . ?
C146 H14D 0.9900 . ?
C146 C1G 1.507(18) . ?
C146 C49 1.538(10) . ?
C141 H141 0.9500 . ?
C117 C116 1.393(9) . ?
C121 H121 0.9500 . ?
C138 C139 1.484(9) . ?
C138 C137 1.407(9) . ?
C134 C135 1.414(10) . ?
C116 H116 0.9500 . ?
C116 C115 1.400(9) . ?
C143 H143 0.9500 . ?
C137 H137 0.9500 . ?
C135 C02O 1.440(9) . ?
C02O H02O 0.9500 . ?
C157 C158 1.3900 . ?
C157 C156 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 H160 0.9500 . ?
C160 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C156 1.3900 . ?
C156 H156 0.9500 . ?
C1G C1K 1.3900 . ?
C1G C1F 1.3900 . ?
C1K H1K 0.9500 . ?
C1K C1I 1.3900 . ?
C1I H1I 0.9500 . ?
C1I C1H 1.3900 . ?
C1H H1H 0.9500 . ?
C1H C1J 1.3900 . ?
C1J H1J 0.9500 . ?
C1J C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C161 C1A 1.3900 . ?
C161 C1E 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C49 C53 1.3900 . ?
C49 C48 1.3900 . ?
C53 H53 0.9500 . ?
C53 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C48 1.3900 . ?
C48 H48 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
C18 O1 C21 106.2(5) . . ?
C47 O5 C48A 119.2(11) . . ?
C47 O5 C48B 111.0(11) . . ?
C39 O2 C40 116.5(5) . . ?
C27 N4 C32 117.1(5) . . ?
C30 N2 H2 115.7 . . ?
C47 N2 H2 115.7 . . ?
C47 N2 C30 128.5(5) . . ?
C39 N1 H1 116.6 . . ?
C39 N1 C9 126.7(5) . . ?
C9 N1 H1 116.6 . . ?
C7 N3 C11 117.6(5) . . ?
C25 C24 C29 118.6(6) . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 C29 120.6(6) . . ?
C24 C25 C20 115.2(6) . . ?
C24 C25 C26 118.6(5) . . ?
C20 C25 C26 126.2(5) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.3(6) . . ?
C28 C29 H29 119.3 . . ?
C14 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C17 C16 C14 122.5(6) . . ?
C20 C21 O1 110.2(5) . . ?
C22 C21 O1 123.5(6) . . ?
C22 C21 C20 126.4(6) . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
N2 C30 C26 118.8(5) . . ?
C31 C30 N2 121.4(5) . . ?
C31 C30 C26 119.4(6) . . ?
C3 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(8) . . ?
C1 C2 H2A 120.2 . . ?
C38 C33 C34 119.8(6) . . ?
C38 C33 C32 120.8(6) . . ?
C34 C33 C32 119.4(6) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(7) . . ?
C33 C38 C37 121.0(7) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.7(9) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(8) . . ?
C43 C42 H42 119.7 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.3(7) . . ?
C34 C35 H35 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(9) . . ?
C5 C4 H4 119.4 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
O1 C18 C19 112.3(5) . . ?
O1 C18 C17 123.3(6) . . ?
C17 C18 C19 124.3(6) . . ?
C18 C19 C15 118.1(5) . . ?
C18 C19 C20 104.0(5) . . ?
C15 C19 C20 137.9(6) . . ?
O3 C39 O2 124.5(6) . . ?
O3 C39 N1 127.7(6) . . ?
O2 C39 N1 107.8(6) . . ?
O2 C40 H40A 110.1 . . ?
O2 C40 H40B 110.1 . . ?
O2 C40 C41 108.0(5) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
N3 C11 C10 124.2(5) . . ?
N3 C11 C12 117.0(6) . . ?
C10 C11 C12 118.7(6) . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 C46 120.0(7) . . ?
C46 C41 C40 119.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(10) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.1(9) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.1(9) . . ?
C46 C45 H45 121.0 . . ?
O4 C47 O5 124.6(6) . . ?
O4 C47 N2 127.5(6) . . ?
O5 C47 N2 107.9(5) . . ?
C19 C15 C10 125.9(5) . . ?
C14 C15 C19 116.5(6) . . ?
C14 C15 C10 117.6(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(6) . . ?
C11 C10 C15 118.7(5) . . ?
C11 C10 C9 114.7(5) . . ?
C9 C10 C15 126.1(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(6) . . ?
N3 C7 C8 122.2(6) . . ?
N3 C7 C1 117.4(6) . . ?
C8 C7 C1 120.3(6) . . ?
C15 C14 C16 119.6(6) . . ?
C13 C14 C16 121.0(6) . . ?
C13 C14 C15 119.3(6) . . ?
C33 C34 C35 118.3(7) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(9) . . ?
C4 C5 H5 120.4 . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12A 119.6 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
C2 C1 C7 119.9(6) . . ?
C6 C1 C2 120.2(7) . . ?
C6 C1 C7 119.9(7) . . ?
C16 C17 C18 116.8(6) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
N4 C32 C33 116.9(5) . . ?
N4 C32 C31 122.6(6) . . ?
C31 C32 C33 120.2(6) . . ?
N1 C9 C10 118.4(5) . . ?
C8 C9 N1 121.9(5) . . ?
C8 C9 C10 119.6(6) . . ?
C25 C20 C19 135.4(5) . . ?
C21 C20 C25 118.4(5) . . ?
C21 C20 C19 106.2(5) . . ?
C21 C22 H22 122.8 . . ?
C21 C22 C23 114.5(6) . . ?
C23 C22 H22 122.8 . . ?
C24 C23 H23 118.5 . . ?
C22 C23 C24 122.9(6) . . ?
C22 C23 H23 118.5 . . ?
C30 C26 C25 126.4(5) . . ?
C30 C26 C27 115.9(5) . . ?
C27 C26 C25 117.2(5) . . ?
C41 C46 C45 120.1(8) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
N4 C27 C28 116.6(6) . . ?
N4 C27 C26 123.4(6) . . ?
C28 C27 C26 119.9(6) . . ?
O5 C48A H48A 110.5 . . ?
O5 C48A H48B 110.5 . . ?
O5 C48A C49A 106.0(16) . . ?
H48A C48A H48B 108.7 . . ?
C49A C48A H48A 110.5 . . ?
C49A C48A H48B 110.5 . . ?
C50A C49A C48A 135(2) . . ?
C50A C49A C54A 120.0 . . ?
C54A C49A C48A 104(2) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
O5 C48B H48C 111.0 . . ?
O5 C48B H48D 111.0 . . ?
H48C C48B H48D 109.0 . . ?
C49B C48B O5 103.6(17) . . ?
C49B C48B H48C 111.0 . . ?
C49B C48B H48D 111.0 . . ?
C50B C49B C48B 100(2) . . ?
C50B C49B C54B 120.0 . . ?
C54B C49B C48B 138.6(19) . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C49B C54B H54B 120.0 . . ?
C53B C54B C49B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C101 O10 C102 114.6(6) . . ?
C74 O6 C71 104.4(5) . . ?
C93 O8 C94 118.9(6) . . ?
C61 N7 C65 117.7(7) . . ?
C93 N5 H5A 115.6 . . ?
C93 N5 C63 128.8(6) . . ?
C63 N5 H5A 115.6 . . ?
C101 N6 H6A 115.7 . . ?
C101 N6 C84 128.6(6) . . ?
C84 N6 H6A 115.7 . . ?
C86 N8 C82 118.0(6) . . ?
N8 C82 C81 117.4(6) . . ?
N8 C82 C83 122.6(6) . . ?
C83 C82 C81 119.8(7) . . ?
O10 C101 N6 107.9(6) . . ?
O9 C101 O10 127.2(6) . . ?
O9 C101 N6 124.8(7) . . ?
C88 C87 C92 120.0 . . ?
C88 C87 C86 118.3(5) . . ?
C92 C87 C86 121.7(5) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C87 C92 H92 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C74 C75 H75 121.9 . . ?
C76 C75 H75 121.9 . . ?
C76 C75 C74 116.2(7) . . ?
C74 C79 C70 105.5(6) . . ?
C74 C79 C78 118.9(6) . . ?
C78 C79 C70 135.6(6) . . ?
C71 C70 C79 105.1(6) . . ?
C71 C70 C69 117.2(6) . . ?
C69 C70 C79 137.7(6) . . ?
O7 C93 O8 125.6(7) . . ?
O7 C93 N5 126.6(7) . . ?
O8 C93 N5 107.8(6) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.2(7) . . ?
C80 C81 H81 119.9 . . ?
O6 C71 C72 121.9(7) . . ?
C70 C71 O6 112.0(6) . . ?
C70 C71 C72 126.0(7) . . ?
C63 C64 C69 124.9(6) . . ?
C65 C64 C69 119.2(6) . . ?
C65 C64 C63 115.5(6) . . ?
C68 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C72 C73 C68 122.7(7) . . ?
N7 C61 C62 124.0(7) . . ?
N7 C61 C55 102.9(16) . . ?
N7 C61 C55A 119.5(7) . . ?
C62 C61 C55 132.1(17) . . ?
C62 C61 C55A 116.4(8) . . ?
C104 C103 C108 120.0 . . ?
C104 C103 C102 119.1(5) . . ?
C108 C103 C102 120.9(5) . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C103 C108 H108 120.0 . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.6(8) . . ?
C61 C62 H62 120.9 . . ?
C61 C62 C63 118.3(7) . . ?
C63 C62 H62 120.9 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0(7) . . ?
C86 C85 H85 120.0 . . ?
C70 C69 C64 126.8(6) . . ?
C68 C69 C70 116.0(7) . . ?
C68 C69 C64 117.2(6) . . ?
C82 C83 C84 116.3(6) . . ?
C82 C83 C78 117.7(6) . . ?
C84 C83 C78 125.7(6) . . ?
C80 C77 C78 117.0(6) . . ?
C76 C77 C80 121.2(6) . . ?
C76 C77 C78 121.7(7) . . ?
N5 C63 C64 120.1(6) . . ?
N5 C63 C62 120.4(6) . . ?
C64 C63 C62 119.4(6) . . ?
O6 C74 C75 122.3(7) . . ?
C79 C74 O6 112.4(6) . . ?
C79 C74 C75 125.1(7) . . ?
C81 C80 C77 122.9(7) . . ?
C81 C80 H80 118.5 . . ?
C77 C80 H80 118.5 . . ?
O10 C102 C103 107.9(6) . . ?
O10 C102 H10A 110.1 . . ?
O10 C102 H10B 110.1 . . ?
C103 C102 H10A 110.1 . . ?
C103 C102 H10B 110.1 . . ?
H10A C102 H10B 108.4 . . ?
N7 C65 C64 124.4(7) . . ?
N7 C65 C66 116.6(7) . . ?
C64 C65 C66 118.7(7) . . ?
C73 C68 C67 120.5(7) . . ?
C69 C68 C73 120.5(7) . . ?
C69 C68 C67 118.9(8) . . ?
N6 C84 C83 117.6(6) . . ?
C85 C84 N6 123.4(6) . . ?
C85 C84 C83 118.9(7) . . ?
O8 C94 H94A 110.1 . . ?
O8 C94 H94B 110.1 . . ?
O8 C94 C95 108.2(6) . . ?
H94A C94 H94B 108.4 . . ?
C95 C94 H94A 110.1 . . ?
C95 C94 H94B 110.1 . . ?
C96 C95 C94 120.4(5) . . ?
C96 C95 C100 120.0 . . ?
C100 C95 C94 119.6(5) . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C95 C100 H100 120.0 . . ?
C99 C100 C95 120.0 . . ?
C99 C100 H100 120.0 . . ?
C67 C66 C65 120.9(7) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C79 C78 C83 127.5(6) . . ?
C79 C78 C77 113.9(6) . . ?
C83 C78 C77 118.6(6) . . ?
C71 C72 H72 122.5 . . ?
C73 C72 C71 115.0(8) . . ?
C73 C72 H72 122.5 . . ?
C75 C76 C77 121.9(7) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
N8 C86 C87 115.3(7) . . ?
N8 C86 C85 122.4(6) . . ?
C85 C86 C87 122.3(7) . . ?
C56 C55 C61 119(2) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 C61 121(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C56A C55A C61 121.6(6) . . ?
C56A C55A C60A 120.0 . . ?
C60A C55A C61 117.9(6) . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C125 O15 C128 105.2(6) . . ?
C145 O12 C146 115.4(6) . . ?
C153 O14 C154 115.7(6) . . ?
C145 N11 H11 115.8 . . ?
C145 N11 C117 128.3(6) . . ?
C117 N11 H11 115.8 . . ?
C115 N9 C119 118.4(6) . . ?
C138 N10 C135 118.3(6) . . ?
C153 N12 H12 115.1 . . ?
C136 N12 H12 115.1 . . ?
C136 N12 C153 129.7(5) . . ?
C133 C132 C134 126.4(6) . . ?
C133 C132 C131 115.3(6) . . ?
C134 C132 C131 118.3(6) . . ?
O15 C125 C126 123.5(8) . . ?
O15 C125 C124 113.2(7) . . ?
C124 C125 C126 123.3(8) . . ?
O12 C145 N11 107.5(6) . . ?
O11 C145 O12 125.8(7) . . ?
O11 C145 N11 126.7(6) . . ?
C124 C123 C118 125.6(7) . . ?
C124 C123 C122 116.6(6) . . ?
C122 C123 C118 117.8(6) . . ?
O14 C154 H15A 111.2 . . ?
O14 C154 H15B 111.2 . . ?
O14 C154 H15C 107.8 . . ?
O14 C154 H15D 107.8 . . ?
O14 C154 C157 102.7(7) . . ?
O14 C154 C161 118.0(11) . . ?
H15A C154 H15B 109.1 . . ?
H15C C154 H15D 107.1 . . ?
C157 C154 H15A 111.2 . . ?
C157 C154 H15B 111.2 . . ?
C161 C154 H15C 107.8 . . ?
C161 C154 H15D 107.8 . . ?
C119 C120 H120 119.4 . . ?
C121 C120 H120 119.4 . . ?
C121 C120 C119 121.3(7) . . ?
C129 C130 H130 118.6 . . ?
C131 C130 H130 118.6 . . ?
C131 C130 C129 122.8(8) . . ?
C125 C126 H126 122.0 . . ?
C127 C126 C125 116.1(8) . . ?
C127 C126 H126 122.0 . . ?
O13 C153 O14 125.8(7) . . ?
O13 C153 N12 124.7(6) . . ?
O14 C153 N12 109.5(6) . . ?
C141 C140 H140 120.1 . . ?
C141 C140 C139 119.9(7) . . ?
C139 C140 H140 120.1 . . ?
C143 C144 H144 118.7 . . ?
C143 C144 C139 122.5(7) . . ?
C139 C144 H144 118.7 . . ?
C119 C118 C123 117.8(6) . . ?
C117 C118 C123 126.0(6) . . ?
C117 C118 C119 115.9(6) . . ?
C125 C124 C123 119.3(7) . . ?
C125 C124 C133 104.0(6) . . ?
C123 C124 C133 136.7(6) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C115 118.8(4) . . ?
C114 C109 C115 121.2(4) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C109 C114 H114 120.0 . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C141 C142 H142 120.5 . . ?
C141 C142 C143 119.1(7) . . ?
C143 C142 H142 120.5 . . ?
C132 C133 C124 136.4(6) . . ?
C128 C133 C132 118.1(7) . . ?
C128 C133 C124 105.4(7) . . ?
C130 C129 H129 122.8 . . ?
C128 C129 C130 114.4(8) . . ?
C128 C129 H129 122.8 . . ?
N9 C119 C120 118.1(6) . . ?
N9 C119 C118 122.7(6) . . ?
C120 C119 C118 119.0(7) . . ?
C131 C020 H020 118.5 . . ?
C02O C020 H020 118.5 . . ?
C02O C020 C131 123.0(7) . . ?
N12 C136 C134 118.7(6) . . ?
N12 C136 C137 122.6(6) . . ?
C137 C136 C134 118.6(6) . . ?
C127 C122 C123 119.1(7) . . ?
C121 C122 C123 118.8(6) . . ?
C121 C122 C127 121.9(8) . . ?
O15 C128 C133 111.4(7) . . ?
C129 C128 O15 122.7(7) . . ?
C129 C128 C133 125.8(8) . . ?
C126 C127 C122 124.0(8) . . ?
C126 C127 H127 118.0 . . ?
C122 C127 H127 118.0 . . ?
O12 C146 H14A 110.5 . . ?
O12 C146 H14B 110.5 . . ?
O12 C146 H14C 111.2 . . ?
O12 C146 H14D 111.2 . . ?
O12 C146 C1G 106.3(13) . . ?
O12 C146 C49 102.7(7) . . ?
H14A C146 H14B 108.7 . . ?
H14C C146 H14D 109.1 . . ?
C1G C146 H14A 110.5 . . ?
C1G C146 H14B 110.5 . . ?
C49 C146 H14C 111.2 . . ?
C49 C146 H14D 111.2 . . ?
C140 C141 H141 119.3 . . ?
C142 C141 C140 121.4(7) . . ?
C142 C141 H141 119.3 . . ?
C118 C117 N11 117.7(6) . . ?
C116 C117 N11 122.0(6) . . ?
C116 C117 C118 120.0(6) . . ?
C120 C121 C122 121.8(7) . . ?
C120 C121 H121 119.1 . . ?
C122 C121 H121 119.1 . . ?
N10 C138 C139 117.7(6) . . ?
N10 C138 C137 121.8(6) . . ?
C137 C138 C139 120.4(6) . . ?
C136 C134 C132 124.6(6) . . ?
C135 C134 C132 118.9(6) . . ?
C135 C134 C136 115.9(6) . . ?
C117 C116 H116 121.1 . . ?
C117 C116 C115 117.9(7) . . ?
C115 C116 H116 121.1 . . ?
C144 C143 C142 119.4(8) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
C140 C139 C138 119.0(6) . . ?
C144 C139 C140 117.7(6) . . ?
C144 C139 C138 123.3(6) . . ?
C136 C137 C138 120.2(6) . . ?
C136 C137 H137 119.9 . . ?
C138 C137 H137 119.9 . . ?
N9 C115 C109 117.7(6) . . ?
N9 C115 C116 123.0(6) . . ?
C116 C115 C109 119.2(6) . . ?
C130 C131 C132 120.8(7) . . ?
C130 C131 C020 122.4(7) . . ?
C020 C131 C132 116.8(6) . . ?
N10 C135 C134 123.3(6) . . ?
N10 C135 C02O 116.8(6) . . ?
C134 C135 C02O 119.7(6) . . ?
C020 C02O C135 120.2(7) . . ?
C020 C02O H02O 119.9 . . ?
C135 C02O H02O 119.9 . . ?
C158 C157 C154 116.4(6) . . ?
C158 C157 C156 120.0 . . ?
C156 C157 C154 123.6(6) . . ?
C157 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C155 C160 C159 120.0 . . ?
C155 C160 H160 120.0 . . ?
C160 C155 H155 120.0 . . ?
C160 C155 C156 120.0 . . ?
C156 C155 H155 120.0 . . ?
C157 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C1K C1G C146 125.4(18) . . ?
C1K C1G C1F 120.0 . . ?
C1F C1G C146 113.6(18) . . ?
C1G C1K H1K 120.0 . . ?
C1G C1K C1I 120.0 . . ?
C1I C1K H1K 120.0 . . ?
C1K C1I H1I 120.0 . . ?
C1H C1I C1K 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1I C1H H1H 120.0 . . ?
C1I C1H C1J 120.0 . . ?
C1J C1H H1H 120.0 . . ?
C1H C1J H1J 120.0 . . ?
C1H C1J C1F 120.0 . . ?
C1F C1J H1J 120.0 . . ?
C1G C1F H1F 120.0 . . ?
C1J C1F C1G 120.0 . . ?
C1J C1F H1F 120.0 . . ?
C1A C161 C154 125.5(15) . . ?
C1A C161 C1E 120.0 . . ?
C1E C161 C154 114.2(15) . . ?
C161 C1A H1A 120.0 . . ?
C161 C1A C1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C161 C1E H1E 120.0 . . ?
C1D C1E C161 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C53 C49 C146 119.0(7) . . ?
C53 C49 C48 120.0 . . ?
C48 C49 C146 121.0(7) . . ?
C49 C53 H53 120.0 . . ?
C49 C53 C51 120.0 . . ?
C51 C53 H53 120.0 . . ?
C53 C51 H51 120.0 . . ?
C53 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C50 C51 120.0 . . ?
C52 C50 H50 120.0 . . ?
C50 C52 H52 120.0 . . ?
C50 C52 C48 120.0 . . ?
C48 C52 H52 120.0 . . ?
C49 C48 H48 120.0 . . ?
C52 C48 C49 120.0 . . ?
C52 C48 H48 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
O1 C21 C20 C25 170.7(5) . . . . ?
O1 C21 C20 C19 -9.6(7) . . . . ?
O1 C21 C22 C23 177.6(6) . . . . ?
O1 C18 C19 C15 173.1(5) . . . . ?
O1 C18 C19 C20 -7.8(7) . . . . ?
O1 C18 C17 C16 174.1(6) . . . . ?
O5 C48A C49A C50A -129.0(19) . . . . ?
O5 C48A C49A C54A 63(2) . . . . ?
O5 C48B C49B C50B -148.0(17) . . . . ?
O5 C48B C49B C54B 19(4) . . . . ?
O2 C40 C41 C42 50.2(9) . . . . ?
O2 C40 C41 C46 -130.4(6) . . . . ?
N2 C30 C31 C32 168.3(5) . . . . ?
N2 C30 C26 C25 12.7(9) . . . . ?
N2 C30 C26 C27 -159.9(5) . . . . ?
N3 C11 C10 C15 173.9(5) . . . . ?
N3 C11 C10 C9 -13.5(8) . . . . ?
N3 C11 C12 C13 171.9(6) . . . . ?
N3 C7 C1 C2 153.0(6) . . . . ?
N3 C7 C1 C6 -25.5(9) . . . . ?
C24 C25 C20 C21 16.1(8) . . . . ?
C24 C25 C20 C19 -163.5(6) . . . . ?
C24 C25 C26 C30 -151.8(6) . . . . ?
C24 C25 C26 C27 20.7(8) . . . . ?
C24 C29 C28 C27 11.8(10) . . . . ?
C25 C24 C29 C28 -2.0(9) . . . . ?
C25 C24 C23 C22 0.8(10) . . . . ?
C25 C26 C27 N4 172.7(5) . . . . ?
C25 C26 C27 C28 -11.4(8) . . . . ?
C29 C24 C25 C20 167.0(5) . . . . ?
C29 C24 C25 C26 -14.3(8) . . . . ?
C29 C24 C23 C22 -178.1(6) . . . . ?
C29 C28 C27 N4 171.4(6) . . . . ?
C29 C28 C27 C26 -4.7(9) . . . . ?
C21 O1 C18 C19 2.2(7) . . . . ?
C21 O1 C18 C17 -174.3(6) . . . . ?
C21 C22 C23 C24 6.2(10) . . . . ?
C30 N2 C47 O4 -0.6(11) . . . . ?
C30 N2 C47 O5 178.0(5) . . . . ?
C30 C31 C32 N4 -4.8(9) . . . . ?
C30 C31 C32 C33 -178.3(5) . . . . ?
C30 C26 C27 N4 -13.9(8) . . . . ?
C30 C26 C27 C28 161.9(5) . . . . ?
C38 C33 C34 C35 1.1(9) . . . . ?
C38 C33 C32 N4 156.9(6) . . . . ?
C38 C33 C32 C31 -29.2(8) . . . . ?
C38 C37 C36 C35 0.9(11) . . . . ?
C42 C41 C46 C45 -3.2(10) . . . . ?
C42 C43 C44 C45 1.0(15) . . . . ?
C36 C37 C38 C33 -0.8(11) . . . . ?
C36 C35 C34 C33 -1.0(10) . . . . ?
C18 O1 C21 C20 4.9(7) . . . . ?
C18 O1 C21 C22 -174.3(6) . . . . ?
C18 C19 C15 C10 -163.5(6) . . . . ?
C18 C19 C15 C14 17.6(8) . . . . ?
C18 C19 C20 C25 -170.1(6) . . . . ?
C18 C19 C20 C21 10.3(6) . . . . ?
C19 C18 C17 C16 -2.1(10) . . . . ?
C19 C15 C10 C11 -159.1(6) . . . . ?
C19 C15 C10 C9 29.2(9) . . . . ?
C19 C15 C14 C16 -13.5(8) . . . . ?
C19 C15 C14 C13 163.3(5) . . . . ?
C39 O2 C40 C41 157.5(6) . . . . ?
C39 N1 C9 C8 14.4(9) . . . . ?
C39 N1 C9 C10 -168.9(5) . . . . ?
C40 O2 C39 O3 2.7(9) . . . . ?
C40 O2 C39 N1 -177.2(5) . . . . ?
C40 C41 C46 C45 177.4(7) . . . . ?
C11 N3 C7 C8 7.5(9) . . . . ?
C11 N3 C7 C1 -177.3(5) . . . . ?
C11 C10 C9 N1 -164.3(5) . . . . ?
C11 C10 C9 C8 12.5(8) . . . . ?
C41 C42 C43 C44 -1.1(14) . . . . ?
C3 C2 C1 C6 0.3(11) . . . . ?
C3 C2 C1 C7 -178.3(7) . . . . ?
C3 C4 C5 C6 0.1(16) . . . . ?
C43 C42 C41 C40 -178.4(7) . . . . ?
C43 C42 C41 C46 2.2(11) . . . . ?
C43 C44 C45 C46 -1.9(14) . . . . ?
C44 C45 C46 C41 3.0(12) . . . . ?
C47 O5 C48A C49A 139.3(15) . . . . ?
C47 O5 C48B C49B 161.0(17) . . . . ?
C47 N2 C30 C31 13.1(9) . . . . ?
C47 N2 C30 C26 -173.5(6) . . . . ?
C15 C19 C20 C25 8.7(12) . . . . ?
C15 C19 C20 C21 -170.9(7) . . . . ?
C15 C10 C9 N1 7.7(8) . . . . ?
C15 C10 C9 C8 -175.5(5) . . . . ?
C8 C7 C1 C2 -31.6(9) . . . . ?
C8 C7 C1 C6 149.8(7) . . . . ?
C10 C11 C12 C13 -4.4(9) . . . . ?
C10 C15 C14 C16 167.4(5) . . . . ?
C10 C15 C14 C13 -15.7(8) . . . . ?
C7 N3 C11 C10 3.7(9) . . . . ?
C7 N3 C11 C12 -172.4(5) . . . . ?
C7 C8 C9 N1 173.9(5) . . . . ?
C7 C8 C9 C10 -2.7(9) . . . . ?
C14 C16 C17 C18 6.7(10) . . . . ?
C14 C15 C10 C11 19.9(8) . . . . ?
C14 C15 C10 C9 -151.8(5) . . . . ?
C14 C13 C12 C11 9.0(10) . . . . ?
C34 C33 C38 C37 -0.2(10) . . . . ?
C34 C33 C32 N4 -22.9(8) . . . . ?
C34 C33 C32 C31 151.0(6) . . . . ?
C34 C35 C36 C37 0.0(11) . . . . ?
C5 C6 C1 C2 0.6(11) . . . . ?
C5 C6 C1 C7 179.2(7) . . . . ?
C5 C4 C3 C2 0.8(16) . . . . ?
C12 C11 C10 C15 -10.0(8) . . . . ?
C12 C11 C10 C9 162.6(5) . . . . ?
C12 C13 C14 C16 178.2(6) . . . . ?
C12 C13 C14 C15 1.4(9) . . . . ?
C31 C30 C26 C25 -173.7(5) . . . . ?
C31 C30 C26 C27 13.6(8) . . . . ?
C1 C2 C3 C4 -1.0(13) . . . . ?
C1 C6 C5 C4 -0.8(14) . . . . ?
C17 C16 C14 C15 1.3(10) . . . . ?
C17 C16 C14 C13 -175.5(6) . . . . ?
C17 C18 C19 C15 -10.4(9) . . . . ?
C17 C18 C19 C20 168.7(6) . . . . ?
C32 N4 C27 C28 -171.2(5) . . . . ?
C32 N4 C27 C26 4.8(8) . . . . ?
C32 C33 C38 C37 180.0(6) . . . . ?
C32 C33 C34 C35 -179.1(6) . . . . ?
C9 N1 C39 O3 -6.5(10) . . . . ?
C9 N1 C39 O2 173.3(5) . . . . ?
C9 C8 C7 N3 -8.0(9) . . . . ?
C9 C8 C7 C1 176.9(6) . . . . ?
C20 C25 C26 C30 26.8(9) . . . . ?
C20 C25 C26 C27 -160.7(5) . . . . ?
C20 C21 C22 C23 -1.4(10) . . . . ?
C20 C19 C15 C10 17.9(11) . . . . ?
C20 C19 C15 C14 -161.1(6) . . . . ?
C22 C21 C20 C25 -10.1(9) . . . . ?
C22 C21 C20 C19 169.6(6) . . . . ?
C23 C24 C25 C20 -11.9(8) . . . . ?
C23 C24 C25 C26 166.8(6) . . . . ?
C23 C24 C29 C28 176.9(6) . . . . ?
C26 C25 C20 C21 -162.6(6) . . . . ?
C26 C25 C20 C19 17.8(10) . . . . ?
C26 C30 C31 C32 -5.1(8) . . . . ?
C27 N4 C32 C33 178.7(5) . . . . ?
C27 N4 C32 C31 5.0(8) . . . . ?
C48A O5 C47 O4 -9.2(17) . . . . ?
C48A O5 C47 N2 172.2(15) . . . . ?
C48A C49A C50A C51A -167(3) . . . . ?
C48A C49A C54A C53A 170(2) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C48B O5 C47 O4 11.9(16) . . . . ?
C48B O5 C47 N2 -166.7(14) . . . . ?
C48B C49B C50B C51B 170(2) . . . . ?
C48B C49B C54B C53B -165(4) . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C49B C54B C53B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C49B 0.0 . . . . ?
C54B C49B C50B C51B 0.0 . . . . ?
O6 C71 C72 C73 175.3(6) . . . . ?
O8 C94 C95 C96 58.0(8) . . . . ?
O8 C94 C95 C100 -121.8(6) . . . . ?
N7 C61 C62 C63 -3.2(10) . . . . ?
N7 C61 C55 C56 -171.3(19) . . . . ?
N7 C61 C55 C60 15(2) . . . . ?
N7 C61 C55A C56A -142.5(7) . . . . ?
N7 C61 C55A C60A 29.0(9) . . . . ?
N7 C65 C66 C67 167.8(7) . . . . ?
N8 C82 C81 C80 172.6(6) . . . . ?
N8 C82 C83 C84 -13.8(9) . . . . ?
N8 C82 C83 C78 171.6(6) . . . . ?
C82 N8 C86 C87 -175.0(5) . . . . ?
C82 N8 C86 C85 6.4(9) . . . . ?
C82 C81 C80 C77 9.7(10) . . . . ?
C82 C83 C84 N6 -163.8(5) . . . . ?
C82 C83 C84 C85 12.9(8) . . . . ?
C82 C83 C78 C79 -156.9(6) . . . . ?
C82 C83 C78 C77 22.5(8) . . . . ?
C101 O10 C102 C103 157.5(5) . . . . ?
C101 N6 C84 C85 13.0(10) . . . . ?
C101 N6 C84 C83 -170.4(6) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C87 C86 N8 30.2(7) . . . . ?
C88 C87 C86 C85 -151.2(6) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C92 C87 C86 N8 -148.8(5) . . . . ?
C92 C87 C86 C85 29.8(8) . . . . ?
C79 C70 C71 O6 -7.0(7) . . . . ?
C79 C70 C71 C72 169.3(6) . . . . ?
C79 C70 C69 C64 15.3(11) . . . . ?
C79 C70 C69 C68 -162.6(7) . . . . ?
C70 C79 C74 O6 -6.5(7) . . . . ?
C70 C79 C74 C75 169.3(6) . . . . ?
C70 C79 C78 C83 15.6(12) . . . . ?
C70 C79 C78 C77 -163.8(6) . . . . ?
C70 C71 C72 C73 -0.7(11) . . . . ?
C70 C69 C68 C73 -15.1(9) . . . . ?
C70 C69 C68 C67 161.3(6) . . . . ?
C93 O8 C94 C95 141.7(6) . . . . ?
C93 N5 C63 C64 -172.2(6) . . . . ?
C93 N5 C63 C62 11.7(9) . . . . ?
C81 C82 C83 C84 160.8(6) . . . . ?
C81 C82 C83 C78 -13.8(9) . . . . ?
C71 O6 C74 C75 -173.7(6) . . . . ?
C71 O6 C74 C79 2.3(7) . . . . ?
C71 C70 C69 C64 -163.3(6) . . . . ?
C71 C70 C69 C68 18.8(8) . . . . ?
C64 C69 C68 C73 166.8(6) . . . . ?
C64 C69 C68 C67 -16.7(9) . . . . ?
C64 C65 C66 C67 -6.3(10) . . . . ?
C61 N7 C65 C64 4.3(10) . . . . ?
C61 N7 C65 C66 -169.4(7) . . . . ?
C61 C62 C63 N5 172.8(6) . . . . ?
C61 C62 C63 C64 -3.3(9) . . . . ?
C61 C55 C56 C57 -174(3) . . . . ?
C61 C55 C60 C59 173(3) . . . . ?
C61 C55A C56A C57A 171.4(8) . . . . ?
C61 C55A C60A C59A -171.7(7) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
C104 C103 C102 O10 -131.7(5) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C103 0.0 . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C108 C103 C102 O10 46.1(7) . . . . ?
C62 C61 C55 C56 -3(3) . . . . ?
C62 C61 C55 C60 -176.8(16) . . . . ?
C62 C61 C55A C56A 33.9(9) . . . . ?
C62 C61 C55A C60A -154.5(6) . . . . ?
C69 C70 C71 O6 172.0(5) . . . . ?
C69 C70 C71 C72 -11.7(10) . . . . ?
C69 C64 C63 N5 5.9(9) . . . . ?
C69 C64 C63 C62 -177.9(6) . . . . ?
C69 C64 C65 N7 176.6(6) . . . . ?
C69 C64 C65 C66 -9.8(9) . . . . ?
C83 C82 C81 C80 -2.2(10) . . . . ?
C63 N5 C93 O7 0.1(11) . . . . ?
C63 N5 C93 O8 -180.0(5) . . . . ?
C63 C64 C69 C70 30.8(10) . . . . ?
C63 C64 C69 C68 -151.4(6) . . . . ?
C63 C64 C65 N7 -10.3(9) . . . . ?
C63 C64 C65 C66 163.3(6) . . . . ?
C74 O6 C71 C70 3.3(7) . . . . ?
C74 O6 C71 C72 -173.2(6) . . . . ?
C74 C75 C76 C77 5.4(10) . . . . ?
C74 C79 C70 C71 8.0(7) . . . . ?
C74 C79 C70 C69 -170.8(7) . . . . ?
C74 C79 C78 C83 -163.2(6) . . . . ?
C74 C79 C78 C77 17.4(8) . . . . ?
C80 C77 C78 C79 163.9(6) . . . . ?
C80 C77 C78 C83 -15.6(8) . . . . ?
C80 C77 C76 C75 -175.0(7) . . . . ?
C102 O10 C101 O9 0.4(10) . . . . ?
C102 O10 C101 N6 -178.8(5) . . . . ?
C102 C103 C104 C105 177.8(6) . . . . ?
C102 C103 C108 C107 -177.8(6) . . . . ?
C65 N7 C61 C62 2.8(10) . . . . ?
C65 N7 C61 C55 172.1(16) . . . . ?
C65 N7 C61 C55A 179.0(6) . . . . ?
C65 C64 C69 C70 -156.8(6) . . . . ?
C65 C64 C69 C68 21.1(8) . . . . ?
C65 C64 C63 N5 -166.8(6) . . . . ?
C65 C64 C63 C62 9.4(9) . . . . ?
C68 C73 C72 C71 5.2(11) . . . . ?
C68 C67 C66 C65 10.9(11) . . . . ?
C84 N6 C101 O10 169.9(5) . . . . ?
C84 N6 C101 O9 -9.3(10) . . . . ?
C84 C85 C86 N8 -6.8(10) . . . . ?
C84 C85 C86 C87 174.7(6) . . . . ?
C84 C83 C78 C79 29.1(10) . . . . ?
C84 C83 C78 C77 -151.5(6) . . . . ?
C94 O8 C93 O7 -1.2(10) . . . . ?
C94 O8 C93 N5 178.9(6) . . . . ?
C94 C95 C96 C97 -179.8(6) . . . . ?
C94 C95 C100 C99 179.8(5) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C66 C67 C68 C73 177.5(7) . . . . ?
C66 C67 C68 C69 1.1(10) . . . . ?
C78 C79 C70 C71 -171.0(7) . . . . ?
C78 C79 C70 C69 10.2(13) . . . . ?
C78 C79 C74 O6 172.7(5) . . . . ?
C78 C79 C74 C75 -11.5(10) . . . . ?
C78 C83 C84 N6 10.3(9) . . . . ?
C78 C83 C84 C85 -172.9(6) . . . . ?
C78 C77 C80 C81 -0.7(10) . . . . ?
C78 C77 C76 C75 2.0(10) . . . . ?
C72 C73 C68 C67 -173.4(7) . . . . ?
C72 C73 C68 C69 3.0(11) . . . . ?
C76 C75 C74 O6 174.8(6) . . . . ?
C76 C75 C74 C79 -0.6(11) . . . . ?
C76 C77 C80 C81 176.4(7) . . . . ?
C76 C77 C78 C79 -13.2(9) . . . . ?
C76 C77 C78 C83 167.4(6) . . . . ?
C86 N8 C82 C81 -170.4(6) . . . . ?
C86 N8 C82 C83 4.3(9) . . . . ?
C86 C87 C88 C89 -179.0(6) . . . . ?
C86 C87 C92 C91 179.0(6) . . . . ?
C86 C85 C84 N6 173.1(6) . . . . ?
C86 C85 C84 C83 -3.4(9) . . . . ?
C55 C61 C62 C63 -169(2) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C55A C61 C62 C63 -179.5(6) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C55A 0.0 . . . . ?
C60A C55A C56A C57A 0.0 . . . . ?
O15 C125 C126 C127 175.7(9) . . . . ?
O15 C125 C124 C123 173.4(7) . . . . ?
O15 C125 C124 C133 -7.9(9) . . . . ?
O12 C146 C1G C1K -10(3) . . . . ?
O12 C146 C1G C1F 158.4(18) . . . . ?
O12 C146 C49 C53 -50.9(10) . . . . ?
O12 C146 C49 C48 128.4(9) . . . . ?
O14 C154 C157 C158 146.7(7) . . . . ?
O14 C154 C157 C156 -34.2(11) . . . . ?
O14 C154 C161 C1A -146.5(15) . . . . ?
O14 C154 C161 C1E 28(2) . . . . ?
N11 C117 C116 C115 169.6(5) . . . . ?
N10 C138 C139 C140 -22.2(9) . . . . ?
N10 C138 C139 C144 156.9(6) . . . . ?
N10 C138 C137 C136 -4.2(9) . . . . ?
N10 C135 C02O C020 170.7(6) . . . . ?
N12 C136 C134 C132 10.1(9) . . . . ?
N12 C136 C134 C135 -160.3(5) . . . . ?
N12 C136 C137 C138 168.3(5) . . . . ?
C132 C133 C128 O15 172.8(6) . . . . ?
C132 C133 C128 C129 -11.4(12) . . . . ?
C132 C134 C135 N10 175.0(5) . . . . ?
C132 C134 C135 C02O -9.4(9) . . . . ?
C125 O15 C128 C133 2.2(9) . . . . ?
C125 O15 C128 C129 -173.9(8) . . . . ?
C125 C126 C127 C122 6.3(15) . . . . ?
C125 C124 C133 C132 -170.9(9) . . . . ?
C125 C124 C133 C128 8.6(9) . . . . ?
C145 O12 C146 C1G 174.1(14) . . . . ?
C145 O12 C146 C49 179.6(7) . . . . ?
C145 N11 C117 C118 -173.2(6) . . . . ?
C145 N11 C117 C116 12.1(10) . . . . ?
C123 C118 C119 N9 171.2(6) . . . . ?
C123 C118 C119 C120 -13.8(9) . . . . ?
C123 C118 C117 N11 13.5(9) . . . . ?
C123 C118 C117 C116 -171.7(6) . . . . ?
C123 C124 C133 C132 7.5(16) . . . . ?
C123 C124 C133 C128 -173.0(9) . . . . ?
C123 C122 C127 C126 0.2(13) . . . . ?
C123 C122 C121 C120 1.6(11) . . . . ?
C154 O14 C153 O13 3.6(11) . . . . ?
C154 O14 C153 N12 -176.7(6) . . . . ?
C154 C157 C158 C159 179.1(10) . . . . ?
C154 C157 C156 C155 -179.1(11) . . . . ?
C154 C161 C1A C1B 174(2) . . . . ?
C154 C161 C1E C1D -174(2) . . . . ?
C130 C129 C128 O15 173.3(7) . . . . ?
C130 C129 C128 C133 -2.1(12) . . . . ?
C126 C125 C124 C123 -8.7(13) . . . . ?
C126 C125 C124 C133 170.0(8) . . . . ?
C153 O14 C154 C157 -166.5(7) . . . . ?
C153 O14 C154 C161 163.7(13) . . . . ?
C153 N12 C136 C134 -165.4(6) . . . . ?
C153 N12 C136 C137 19.6(10) . . . . ?
C118 C123 C124 C125 -164.1(7) . . . . ?
C118 C123 C124 C133 17.7(13) . . . . ?
C118 C123 C122 C127 168.1(7) . . . . ?
C118 C123 C122 C121 -16.5(10) . . . . ?
C118 C117 C116 C115 -5.0(9) . . . . ?
C124 C125 C126 C127 -2.0(14) . . . . ?
C124 C123 C118 C119 -158.7(7) . . . . ?
C124 C123 C118 C117 28.1(10) . . . . ?
C124 C123 C122 C127 -10.9(10) . . . . ?
C124 C123 C122 C121 164.5(7) . . . . ?
C124 C133 C128 O15 -6.8(9) . . . . ?
C124 C133 C128 C129 169.0(8) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C110 C109 C115 N9 -22.6(7) . . . . ?
C110 C109 C115 C116 153.0(4) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C114 C109 C115 N9 157.0(4) . . . . ?
C114 C109 C115 C116 -27.4(7) . . . . ?
C133 C132 C134 C136 30.1(10) . . . . ?
C133 C132 C134 C135 -159.8(7) . . . . ?
C133 C132 C131 C130 -15.4(10) . . . . ?
C133 C132 C131 C020 163.4(6) . . . . ?
C129 C130 C131 C132 2.3(12) . . . . ?
C129 C130 C131 C020 -176.4(7) . . . . ?
C119 N9 C115 C109 -177.3(5) . . . . ?
C119 N9 C115 C116 7.3(9) . . . . ?
C119 C120 C121 C122 7.6(11) . . . . ?
C119 C118 C117 N11 -159.9(5) . . . . ?
C119 C118 C117 C116 14.9(8) . . . . ?
C136 N12 C153 O13 -7.2(11) . . . . ?
C136 N12 C153 O14 173.1(6) . . . . ?
C136 C134 C135 N10 -14.0(9) . . . . ?
C136 C134 C135 C02O 161.6(6) . . . . ?
C122 C123 C118 C119 22.5(9) . . . . ?
C122 C123 C118 C117 -150.7(7) . . . . ?
C122 C123 C124 C125 14.8(11) . . . . ?
C122 C123 C124 C133 -163.4(8) . . . . ?
C128 O15 C125 C126 -174.0(8) . . . . ?
C128 O15 C125 C124 3.9(9) . . . . ?
C127 C122 C121 C120 176.9(8) . . . . ?
C146 O12 C145 O11 8.6(11) . . . . ?
C146 O12 C145 N11 -172.9(7) . . . . ?
C146 C1G C1K C1I 168(3) . . . . ?
C146 C1G C1F C1J -169(3) . . . . ?
C146 C49 C53 C51 179.3(9) . . . . ?
C146 C49 C48 C52 -179.3(10) . . . . ?
C141 C140 C139 C144 -0.2(10) . . . . ?
C141 C140 C139 C138 178.9(6) . . . . ?
C141 C142 C143 C144 -0.7(12) . . . . ?
C117 N11 C145 O12 -176.0(6) . . . . ?
C117 N11 C145 O11 2.5(12) . . . . ?
C117 C118 C119 N9 -14.9(9) . . . . ?
C117 C118 C119 C120 160.1(6) . . . . ?
C117 C116 C115 N9 -6.8(9) . . . . ?
C117 C116 C115 C109 177.8(5) . . . . ?
C121 C120 C119 N9 174.1(6) . . . . ?
C121 C120 C119 C118 -1.2(10) . . . . ?
C121 C122 C127 C126 -175.0(9) . . . . ?
C138 N10 C135 C134 3.7(9) . . . . ?
C138 N10 C135 C02O -172.0(5) . . . . ?
C134 C132 C133 C124 18.5(13) . . . . ?
C134 C132 C133 C128 -160.9(7) . . . . ?
C134 C132 C131 C130 164.7(7) . . . . ?
C134 C132 C131 C020 -16.5(9) . . . . ?
C134 C136 C137 C138 -6.7(9) . . . . ?
C134 C135 C02O C020 -5.2(9) . . . . ?
C143 C144 C139 C140 0.8(10) . . . . ?
C143 C144 C139 C138 -178.3(7) . . . . ?
C143 C142 C141 C140 1.4(12) . . . . ?
C139 C140 C141 C142 -0.9(11) . . . . ?
C139 C144 C143 C142 -0.4(11) . . . . ?
C139 C138 C137 C136 -179.9(5) . . . . ?
C137 C136 C134 C132 -174.7(5) . . . . ?
C137 C136 C134 C135 14.9(8) . . . . ?
C137 C138 C139 C140 153.6(6) . . . . ?
C137 C138 C139 C144 -27.3(9) . . . . ?
C115 N9 C119 C120 -171.1(6) . . . . ?
C115 N9 C119 C118 4.0(9) . . . . ?
C115 C109 C110 C111 179.6(5) . . . . ?
C115 C109 C114 C113 -179.6(5) . . . . ?
C131 C132 C133 C124 -161.3(8) . . . . ?
C131 C132 C133 C128 19.2(10) . . . . ?
C131 C132 C134 C136 -150.0(6) . . . . ?
C131 C132 C134 C135 20.1(9) . . . . ?
C131 C130 C129 C128 6.6(12) . . . . ?
C131 C020 C02O C135 8.7(10) . . . . ?
C135 N10 C138 C139 -178.5(5) . . . . ?
C135 N10 C138 C137 5.7(9) . . . . ?
C02O C020 C131 C132 2.2(10) . . . . ?
C02O C020 C131 C130 -179.1(7) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C157 C156 C155 0.0 . . . . ?
C158 C159 C160 C155 0.0 . . . . ?
C159 C160 C155 C156 0.0 . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C1G C1K C1I C1H 0.0 . . . . ?
C1K C1G C1F C1J 0.0 . . . . ?
C1K C1I C1H C1J 0.0 . . . . ?
C1I C1H C1J C1F 0.0 . . . . ?
C1H C1J C1F C1G 0.0 . . . . ?
C1F C1G C1K C1I 0.0 . . . . ?
C161 C1A C1B C1C 0.0 . . . . ?
C1A C161 C1E C1D 0.0 . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1C C1D C1E C161 0.0 . . . . ?
C1E C161 C1A C1B 0.0 . . . . ?
C49 C53 C51 C50 0.0 . . . . ?
C53 C49 C48 C52 0.0 . . . . ?
C53 C51 C50 C52 0.0 . . . . ?
C51 C50 C52 C48 0.0 . . . . ?
C50 C52 C48 C49 0.0 . . . . ?
C48 C49 C53 C51 0.0 . . . . ?

_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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2401332'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H27 Br2 N3 O3'
_chemical_formula_sum            'C46 H27 Br2 N3 O3'
_chemical_formula_weight         829.52

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1539(4)
_cell_length_b                   11.8063(5)
_cell_length_c                   29.1718(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3497.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      68.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.338
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43860
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.039
_diffrn_reflns_theta_max         68.857
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6434
_reflns_number_gt                6043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+3.1787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6434
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.69955(6) 0.60805(6) 0.57004(2) 0.03874(19) Uani 1 1 d . . . . .
Br2 Br 0.88821(6) -0.09377(6) 0.61789(2) 0.03731(19) Uani 1 1 d . . . . .
O1 O 0.8310(4) 0.0671(5) 0.74027(15) 0.0471(14) Uani 1 1 d . . . . .
O2 O 0.6874(4) 0.0447(4) 0.79849(12) 0.0318(10) Uani 1 1 d . . . . .
O3 O 0.2662(4) 0.2570(4) 0.81064(13) 0.0275(9) Uani 1 1 d . . . . .
N1 N 0.8565(4) 0.4125(5) 0.68487(15) 0.0240(10) Uani 1 1 d . . . . .
N2 N 0.5557(4) 0.1230(4) 0.58960(15) 0.0246(11) Uani 1 1 d . . . . .
N3 N 0.6084(4) 0.0924(4) 0.73098(14) 0.0217(9) Uani 1 1 d . . . . .
H1 H 0.548(7) 0.102(7) 0.745(2) 0.033 Uiso 1 1 d . U . . .
C1 C 0.8735(5) 0.4332(5) 0.60382(18) 0.0235(12) Uani 1 1 d . . . . .
C2 C 0.8437(6) 0.5042(5) 0.5673(2) 0.0291(13) Uani 1 1 d . . . . .
C3 C 0.9232(6) 0.5104(6) 0.5285(2) 0.0325(14) Uani 1 1 d . . . . .
H3 H 0.899493 0.558430 0.503745 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0358(7) 0.4470(6) 0.5264(2) 0.0383(16) Uani 1 1 d . . . . .
H4 H 1.090308 0.451002 0.500004 0.046 Uiso 1 1 calc R U . . .
C5 C 1.0710(6) 0.3765(6) 0.5627(2) 0.0340(15) Uani 1 1 d . . . . .
H5 H 1.149703 0.333071 0.561390 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9900(5) 0.3708(5) 0.6004(2) 0.0293(14) Uani 1 1 d . . . . .
H6 H 1.014133 0.322581 0.625033 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7922(5) 0.4175(5) 0.64606(18) 0.0227(11) Uani 1 1 d . . . . .
C8 C 0.6530(5) 0.4040(5) 0.64318(18) 0.0216(11) Uani 1 1 d . . . . .
H8 H 0.608335 0.414380 0.614873 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5846(5) 0.3757(5) 0.68224(18) 0.0222(12) Uani 1 1 d . . . . .
H9 H 0.491841 0.365940 0.680968 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6516(5) 0.3612(5) 0.72419(18) 0.0208(12) Uani 1 1 d . . . . .
C11 C 0.7881(5) 0.3878(5) 0.72393(17) 0.0228(11) Uani 1 1 d . . . . .
C12 C 0.8585(5) 0.3942(5) 0.76662(18) 0.0252(12) Uani 1 1 d . . . . .
H12 H 0.950729 0.407844 0.766677 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7934(5) 0.3807(5) 0.80668(18) 0.0246(12) Uani 1 1 d . . . . .
H13 H 0.839731 0.390108 0.834707 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6559(5) 0.3525(5) 0.80789(18) 0.0224(12) Uani 1 1 d . . . . .
C15 C 0.5876(5) 0.3312(5) 0.76625(18) 0.0204(11) Uani 1 1 d . . . . .
C16 C 0.4577(5) 0.2841(5) 0.76991(18) 0.0207(11) Uani 1 1 d . . . . .
C17 C 0.3970(5) 0.2905(5) 0.81256(19) 0.0239(12) Uani 1 1 d . . . . .
C18 C 0.4579(6) 0.3220(5) 0.8536(2) 0.0283(13) Uani 1 1 d . . . . .
H18 H 0.411219 0.325822 0.881799 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5902(6) 0.3473(5) 0.85049(19) 0.0272(13) Uani 1 1 d . . . . .
H19 H 0.638541 0.361657 0.877775 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3620(5) 0.2291(5) 0.74003(19) 0.0233(12) Uani 1 1 d . . . . .
C21 C 0.2456(5) 0.2250(5) 0.7661(2) 0.0244(12) Uani 1 1 d . . . . .
C22 C 0.1218(6) 0.1944(6) 0.7494(2) 0.0317(14) Uani 1 1 d . . . . .
H22 H 0.046654 0.190688 0.768748 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1149(6) 0.1701(5) 0.7038(2) 0.0283(13) Uani 1 1 d . . . . .
H23 H 0.031211 0.158201 0.690058 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2300(5) 0.1622(5) 0.67640(19) 0.0250(12) Uani 1 1 d . . . . .
C25 C 0.2175(5) 0.1358(5) 0.62847(19) 0.0270(13) Uani 1 1 d . . . . .
H25 H 0.132628 0.121903 0.616004 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3244(5) 0.1302(5) 0.60072(19) 0.0265(13) Uani 1 1 d . . . . .
H26 H 0.312926 0.123070 0.568530 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4546(5) 0.1351(5) 0.61954(18) 0.0241(12) Uani 1 1 d . . . . .
C28 C 0.4709(5) 0.1472(5) 0.66749(18) 0.0192(11) Uani 1 1 d . . . . .
C29 C 0.5968(5) 0.1160(5) 0.68480(17) 0.0211(11) Uani 1 1 d . . . . .
C30 C 0.6993(5) 0.1045(5) 0.65470(16) 0.0228(11) Uani 1 1 d . . . . .
H30 H 0.785966 0.091792 0.665867 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6765(5) 0.1114(5) 0.60754(17) 0.0213(11) Uani 1 1 d . . . . .
C32 C 0.7868(5) 0.1054(5) 0.57389(16) 0.0257(11) Uani 1 1 d . . . . .
C33 C 0.7892(6) 0.1854(5) 0.53819(18) 0.0294(13) Uani 1 1 d . . . . .
H33 H 0.721007 0.240318 0.536332 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8884(7) 0.1861(6) 0.50573(19) 0.0341(14) Uani 1 1 d . . . . .
H34 H 0.888005 0.241102 0.481968 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9884(6) 0.1065(6) 0.5079(2) 0.0350(14) Uani 1 1 d . . . . .
H35 H 1.056739 0.107190 0.485626 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9890(6) 0.0264(6) 0.5421(2) 0.0326(15) Uani 1 1 d . . . . .
H36 H 1.057177 -0.028560 0.543781 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8878(5) 0.0274(5) 0.57425(18) 0.0233(11) Uani 1 1 d . . . . .
C38 C 0.7201(5) 0.0666(5) 0.75513(18) 0.0249(12) Uani 1 1 d . . . . .
C39 C 0.7929(6) 0.0124(6) 0.8297(2) 0.0346(14) Uani 1 1 d . . . . .
H39A H 0.879490 0.028072 0.815400 0.041 Uiso 1 1 calc R U . . .
H39B H 0.787686 -0.069589 0.836499 0.041 Uiso 1 1 calc R U . . .
C40 C 0.7788(5) 0.0798(5) 0.87330(18) 0.0283(13) Uani 1 1 d . . . . .
C41 C 0.8789(6) 0.1521(6) 0.8876(2) 0.0367(15) Uani 1 1 d . . . . .
H41 H 0.954999 0.162019 0.869062 0.044 Uiso 1 1 calc R U . . .
C42 C 0.8677(7) 0.2097(6) 0.9288(2) 0.0447(17) Uani 1 1 d . . . . .
H42 H 0.936565 0.258687 0.938445 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7574(7) 0.1965(6) 0.9559(2) 0.0412(16) Uani 1 1 d . . . . .
H43 H 0.750407 0.235447 0.984297 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6579(7) 0.1264(7) 0.9414(2) 0.0436(18) Uani 1 1 d . . . . .
H44 H 0.580900 0.117861 0.959565 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6689(6) 0.0684(6) 0.9005(2) 0.0379(16) Uani 1 1 d . . . . .
H45 H 0.599617 0.019681 0.891022 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3569(5) 0.1806(5) 0.69471(19) 0.0220(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.911(6) . ?
Br2 C37 1.915(5) . ?
O1 C38 1.207(7) . ?
O2 C38 1.333(7) . ?
O2 C39 1.456(7) . ?
O3 C21 1.370(7) . ?
O3 C17 1.387(7) . ?
N1 C7 1.308(7) . ?
N1 C11 1.366(7) . ?
N2 C31 1.340(6) . ?
N2 C27 1.356(7) . ?
N3 C38 1.369(7) . ?
N3 C29 1.381(7) . ?
C1 C2 1.388(8) . ?
C1 C6 1.397(8) . ?
C1 C7 1.495(7) . ?
C2 C3 1.392(8) . ?
C3 C4 1.368(9) . ?
C4 C5 1.392(9) . ?
C5 C6 1.375(8) . ?
C7 C8 1.425(7) . ?
C8 C9 1.376(7) . ?
C9 C10 1.411(8) . ?
C10 C11 1.421(7) . ?
C10 C15 1.433(8) . ?
C11 C12 1.438(7) . ?
C12 C13 1.352(7) . ?
C13 C14 1.435(8) . ?
C14 C19 1.412(8) . ?
C14 C15 1.421(8) . ?
C15 C16 1.436(7) . ?
C16 C17 1.390(8) . ?
C16 C20 1.458(8) . ?
C17 C18 1.398(8) . ?
C18 C19 1.380(8) . ?
C20 C21 1.405(7) . ?
C20 C46 1.442(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.363(8) . ?
C23 C24 1.419(8) . ?
C24 C46 1.411(7) . ?
C24 C25 1.438(8) . ?
C25 C26 1.356(8) . ?
C26 C27 1.432(7) . ?
C27 C28 1.416(7) . ?
C28 C29 1.423(7) . ?
C28 C46 1.458(7) . ?
C29 C30 1.369(7) . ?
C30 C31 1.398(7) . ?
C31 C32 1.491(7) . ?
C32 C37 1.378(8) . ?
C32 C33 1.406(8) . ?
C33 C34 1.383(9) . ?
C34 C35 1.385(10) . ?
C35 C36 1.376(10) . ?
C36 C37 1.391(8) . ?
C39 C40 1.507(8) . ?
C40 C45 1.376(8) . ?
C40 C41 1.391(9) . ?
C41 C42 1.386(10) . ?
C42 C43 1.380(10) . ?
C43 C44 1.373(10) . ?
C44 C45 1.380(9) . ?

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
C38 O2 C39 117.4(4) . . ?
C21 O3 C17 105.3(4) . . ?
C7 N1 C11 118.6(4) . . ?
C31 N2 C27 116.9(4) . . ?
C38 N3 C29 128.1(5) . . ?
C2 C1 C6 116.6(5) . . ?
C2 C1 C7 125.9(5) . . ?
C6 C1 C7 117.5(5) . . ?
C1 C2 C3 121.9(6) . . ?
C1 C2 Br1 121.5(4) . . ?
C3 C2 Br1 116.3(5) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C5 120.5(6) . . ?
C6 C5 C4 118.9(6) . . ?
C5 C6 C1 122.6(6) . . ?
N1 C7 C8 122.7(5) . . ?
N1 C7 C1 116.4(5) . . ?
C8 C7 C1 120.9(5) . . ?
C9 C8 C7 118.6(5) . . ?
C8 C9 C10 120.3(5) . . ?
C9 C10 C11 116.0(5) . . ?
C9 C10 C15 123.6(5) . . ?
C11 C10 C15 120.1(5) . . ?
N1 C11 C10 123.2(5) . . ?
N1 C11 C12 117.3(4) . . ?
C10 C11 C12 119.5(5) . . ?
C13 C12 C11 119.9(5) . . ?
C12 C13 C14 121.6(5) . . ?
C19 C14 C15 120.9(5) . . ?
C19 C14 C13 119.4(5) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 C10 117.8(5) . . ?
C14 C15 C16 117.0(5) . . ?
C10 C15 C16 125.2(5) . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 C20 105.3(5) . . ?
C15 C16 C20 137.8(5) . . ?
O3 C17 C16 111.9(5) . . ?
O3 C17 C18 122.3(5) . . ?
C16 C17 C18 125.8(5) . . ?
C19 C18 C17 115.6(5) . . ?
C18 C19 C14 121.9(5) . . ?
C21 C20 C46 116.9(5) . . ?
C21 C20 C16 104.6(5) . . ?
C46 C20 C16 138.5(5) . . ?
O3 C21 C22 122.7(5) . . ?
O3 C21 C20 112.0(5) . . ?
C22 C21 C20 125.3(5) . . ?
C23 C22 C21 116.2(5) . . ?
C22 C23 C24 121.4(5) . . ?
C46 C24 C23 121.9(5) . . ?
C46 C24 C25 118.8(5) . . ?
C23 C24 C25 119.3(5) . . ?
C26 C25 C24 121.4(5) . . ?
C25 C26 C27 120.5(5) . . ?
N2 C27 C28 124.0(5) . . ?
N2 C27 C26 116.6(5) . . ?
C28 C27 C26 119.4(5) . . ?
C27 C28 C29 115.4(5) . . ?
C27 C28 C46 118.2(5) . . ?
C29 C28 C46 126.2(5) . . ?
C30 C29 N3 122.7(5) . . ?
C30 C29 C28 118.8(5) . . ?
N3 C29 C28 118.4(5) . . ?
C29 C30 C31 120.0(5) . . ?
N2 C31 C30 122.8(5) . . ?
N2 C31 C32 115.8(4) . . ?
C30 C31 C32 121.4(4) . . ?
C37 C32 C33 116.2(5) . . ?
C37 C32 C31 125.9(5) . . ?
C33 C32 C31 117.9(5) . . ?
C34 C33 C32 121.6(6) . . ?
C33 C34 C35 120.0(6) . . ?
C36 C35 C34 120.2(5) . . ?
C35 C36 C37 118.7(6) . . ?
C32 C37 C36 123.4(5) . . ?
C32 C37 Br2 120.4(4) . . ?
C36 C37 Br2 116.1(5) . . ?
O1 C38 O2 125.0(5) . . ?
O1 C38 N3 126.0(5) . . ?
O2 C38 N3 109.0(5) . . ?
O2 C39 C40 108.6(5) . . ?
C45 C40 C41 118.7(6) . . ?
C45 C40 C39 120.8(6) . . ?
C41 C40 C39 120.5(5) . . ?
C42 C41 C40 120.1(6) . . ?
C43 C42 C41 120.6(6) . . ?
C44 C43 C42 119.2(6) . . ?
C43 C44 C45 120.4(6) . . ?
C40 C45 C44 121.1(6) . . ?
C24 C46 C20 116.2(5) . . ?
C24 C46 C28 118.5(5) . . ?
C20 C46 C28 125.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.0(9) . . . . ?
C7 C1 C2 C3 -177.7(6) . . . . ?
C6 C1 C2 Br1 -172.4(4) . . . . ?
C7 C1 C2 Br1 7.8(8) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
Br1 C2 C3 C4 173.3(5) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C4 C5 C6 C1 -0.1(10) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
C7 C1 C6 C5 178.5(6) . . . . ?
C11 N1 C7 C8 3.3(9) . . . . ?
C11 N1 C7 C1 -174.1(5) . . . . ?
C2 C1 C7 N1 -138.0(6) . . . . ?
C6 C1 C7 N1 42.3(8) . . . . ?
C2 C1 C7 C8 44.6(9) . . . . ?
C6 C1 C7 C8 -135.2(6) . . . . ?
N1 C7 C8 C9 -5.3(9) . . . . ?
C1 C7 C8 C9 172.0(5) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C8 C9 C10 C11 5.7(8) . . . . ?
C8 C9 C10 C15 -179.7(5) . . . . ?
C7 N1 C11 C10 3.5(9) . . . . ?
C7 N1 C11 C12 -173.8(5) . . . . ?
C9 C10 C11 N1 -7.9(9) . . . . ?
C15 C10 C11 N1 177.2(5) . . . . ?
C9 C10 C11 C12 169.3(5) . . . . ?
C15 C10 C11 C12 -5.5(8) . . . . ?
N1 C11 C12 C13 174.0(6) . . . . ?
C10 C11 C12 C13 -3.4(9) . . . . ?
C11 C12 C13 C14 4.2(9) . . . . ?
C12 C13 C14 C19 -175.5(6) . . . . ?
C12 C13 C14 C15 4.0(9) . . . . ?
C19 C14 C15 C10 166.9(5) . . . . ?
C13 C14 C15 C10 -12.6(8) . . . . ?
C19 C14 C15 C16 -11.3(8) . . . . ?
C13 C14 C15 C16 169.2(5) . . . . ?
C9 C10 C15 C14 -161.1(5) . . . . ?
C11 C10 C15 C14 13.3(8) . . . . ?
C9 C10 C15 C16 16.9(9) . . . . ?
C11 C10 C15 C16 -168.6(6) . . . . ?
C14 C15 C16 C17 16.1(8) . . . . ?
C10 C15 C16 C17 -162.0(5) . . . . ?
C14 C15 C16 C20 -165.3(6) . . . . ?
C10 C15 C16 C20 16.6(11) . . . . ?
C21 O3 C17 C16 2.1(6) . . . . ?
C21 O3 C17 C18 -175.6(6) . . . . ?
C15 C16 C17 O3 171.7(5) . . . . ?
C20 C16 C17 O3 -7.3(6) . . . . ?
C15 C16 C17 C18 -10.7(9) . . . . ?
C20 C16 C17 C18 170.3(6) . . . . ?
O3 C17 C18 C19 176.6(5) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C17 C18 C19 C14 6.4(9) . . . . ?
C15 C14 C19 C18 -0.3(9) . . . . ?
C13 C14 C19 C18 179.2(6) . . . . ?
C17 C16 C20 C21 9.4(6) . . . . ?
C15 C16 C20 C21 -169.3(7) . . . . ?
C17 C16 C20 C46 -169.7(7) . . . . ?
C15 C16 C20 C46 11.6(13) . . . . ?
C17 O3 C21 C22 -174.6(6) . . . . ?
C17 O3 C21 C20 4.4(7) . . . . ?
C46 C20 C21 O3 170.6(5) . . . . ?
C16 C20 C21 O3 -8.7(7) . . . . ?
C46 C20 C21 C22 -10.5(9) . . . . ?
C16 C20 C21 C22 170.2(6) . . . . ?
O3 C21 C22 C23 176.8(6) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C21 C22 C23 C24 7.9(9) . . . . ?
C22 C23 C24 C46 -0.9(10) . . . . ?
C22 C23 C24 C25 179.7(6) . . . . ?
C46 C24 C25 C26 -1.2(9) . . . . ?
C23 C24 C25 C26 178.3(6) . . . . ?
C24 C25 C26 C27 8.7(9) . . . . ?
C31 N2 C27 C28 6.5(9) . . . . ?
C31 N2 C27 C26 -170.9(5) . . . . ?
C25 C26 C27 N2 176.6(6) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
N2 C27 C28 C29 -16.3(8) . . . . ?
C26 C27 C28 C29 161.0(5) . . . . ?
N2 C27 C28 C46 168.7(5) . . . . ?
C26 C27 C28 C46 -14.1(8) . . . . ?
C38 N3 C29 C30 7.4(10) . . . . ?
C38 N3 C29 C28 -176.3(5) . . . . ?
C27 C28 C29 C30 15.8(8) . . . . ?
C46 C28 C29 C30 -169.6(6) . . . . ?
C27 C28 C29 N3 -160.6(5) . . . . ?
C46 C28 C29 N3 14.0(9) . . . . ?
N3 C29 C30 C31 169.4(6) . . . . ?
C28 C29 C30 C31 -6.8(9) . . . . ?
C27 N2 C31 C30 4.1(9) . . . . ?
C27 N2 C31 C32 -176.4(5) . . . . ?
C29 C30 C31 N2 -3.7(10) . . . . ?
C29 C30 C31 C32 176.7(6) . . . . ?
N2 C31 C32 C37 -133.0(6) . . . . ?
C30 C31 C32 C37 46.6(9) . . . . ?
N2 C31 C32 C33 46.7(7) . . . . ?
C30 C31 C32 C33 -133.7(6) . . . . ?
C37 C32 C33 C34 -0.7(8) . . . . ?
C31 C32 C33 C34 179.6(5) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 0.3(10) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C33 C32 C37 C36 0.9(8) . . . . ?
C31 C32 C37 C36 -179.4(5) . . . . ?
C33 C32 C37 Br2 -174.8(4) . . . . ?
C31 C32 C37 Br2 4.9(8) . . . . ?
C35 C36 C37 C32 -0.5(9) . . . . ?
C35 C36 C37 Br2 175.3(5) . . . . ?
C39 O2 C38 O1 -3.7(10) . . . . ?
C39 O2 C38 N3 178.5(5) . . . . ?
C29 N3 C38 O1 5.0(11) . . . . ?
C29 N3 C38 O2 -177.2(6) . . . . ?
C38 O2 C39 C40 133.1(6) . . . . ?
O2 C39 C40 C45 62.6(8) . . . . ?
O2 C39 C40 C41 -119.5(6) . . . . ?
C45 C40 C41 C42 0.9(9) . . . . ?
C39 C40 C41 C42 -177.0(6) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C41 C42 C43 C44 -0.7(11) . . . . ?
C42 C43 C44 C45 1.1(11) . . . . ?
C41 C40 C45 C44 -0.5(10) . . . . ?
C39 C40 C45 C44 177.4(6) . . . . ?
C43 C44 C45 C40 -0.5(11) . . . . ?
C23 C24 C46 C20 -11.7(9) . . . . ?
C25 C24 C46 C20 167.7(5) . . . . ?
C23 C24 C46 C28 166.7(6) . . . . ?
C25 C24 C46 C28 -13.8(8) . . . . ?
C21 C20 C46 C24 16.6(8) . . . . ?
C16 C20 C46 C24 -164.5(7) . . . . ?
C21 C20 C46 C28 -161.7(5) . . . . ?
C16 C20 C46 C28 17.2(11) . . . . ?
C27 C28 C46 C24 21.3(8) . . . . ?
C29 C28 C46 C24 -153.1(6) . . . . ?
C27 C28 C46 C20 -160.4(6) . . . . ?
C29 C28 C46 C20 25.2(9) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.085



