# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_rav8413
_database_code_depnum_ccdc_archive 'CCDC 1565161'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H50 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         923.07

_chemical_melting_point          ?

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

_cell_length_a                   14.9397(9)
_cell_length_b                   9.2935(5)
_cell_length_c                   34.6459(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.609(2)
_cell_angle_gamma                90
_cell_volume                     4756.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.2707
_cell_measurement_theta_max      27.5184
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944

_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            52300
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_reflns_number_total             8385
_reflns_number_gt                5434
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1604
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.178
_refine_ls_number_reflns         8385
_refine_ls_number_parameters     739
_refine_ls_number_restraints     249
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+11.6122P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00275(17)

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

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N2 1.1542(2) 0.1068(4) 0.35057(9) 0.0159(8) Uani d . . . 1.0 . .
C C1 0.6655(3) 0.3111(5) 0.43645(12) 0.0177(10) Uani d . . . 1.0 . .
C C2 0.6817(3) 0.3389(5) 0.39831(11) 0.0165(10) Uani d . . . 1.0 . .
C C3 0.6014(3) 0.4149(4) 0.37447(11) 0.0142(10) Uani d . . . 1.0 . .
C C4 0.5328(3) 0.4121(5) 0.40336(11) 0.0165(10) Uani d . . . 1.0 . .
C C5 0.5721(3) 0.3543(5) 0.43916(11) 0.0160(10) Uani d . . . 1.0 . .
C C6 0.5650(3) 0.3459(5) 0.33533(12) 0.0180(10) Uani d . . . 1.0 . .
C C7 0.5616(3) 0.4498(6) 0.30592(12) 0.0257(12) Uani d . . . 1.0 . .
C C8 0.5969(3) 0.5866(6) 0.32264(13) 0.0277(12) Uani d . . . 1.0 . .
C C9 0.6221(3) 0.5667(5) 0.36266(13) 0.0220(11) Uani d . . . 1.0 . .
C C10 0.7332(3) 0.2506(5) 0.46301(12) 0.0241(11) Uani d . . . 1.0 . .
H H10 0.7237 0.2341 0.4892 0.029 Uiso calc U . R 1.0 . .
C C11 0.8151(3) 0.2140(5) 0.45133(12) 0.0258(12) Uani d . . . 1.0 . .
H H11 0.8617 0.1736 0.4698 0.031 Uiso calc U . R 1.0 . .
C C12 0.8306(3) 0.2354(5) 0.41280(12) 0.0182(10) Uani d . . . 1.0 . .
C C13 0.7631(3) 0.3004(4) 0.38653(11) 0.0158(10) Uani d . . . 1.0 . .
H H13 0.7728 0.3185 0.3605 0.019 Uiso calc U . R 1.0 . .
C C14 0.4443(3) 0.4551(4) 0.39672(11) 0.0153(10) Uani d . . . 1.0 . .
H H14 0.4196 0.494 0.3721 0.018 Uiso calc U . R 1.0 . .
C C15 0.3902(3) 0.4420(4) 0.42614(11) 0.0148(10) Uani d . . . 1.0 . .
C C16 0.4299(3) 0.3856(5) 0.46218(12) 0.0176(10) Uani d . . . 1.0 . .
H H16 0.394 0.376 0.4825 0.021 Uiso calc U . R 1.0 . .
C C17 0.5197(3) 0.3437(5) 0.46923(12) 0.0176(10) Uani d . . . 1.0 . .
H H17 0.5453 0.3081 0.4942 0.021 Uiso calc U . R 1.0 . .
C C18 0.5364(3) 0.2083(5) 0.32753(13) 0.0285(12) Uani d . . . 1.0 . .
H H18 0.5406 0.1386 0.3478 0.034 Uiso calc U . R 1.0 . .
C C19 0.5010(3) 0.1719(7) 0.28942(15) 0.0452(15) Uani d . . . 1.0 . .
H H19 0.4805 0.0765 0.2834 0.054 Uiso calc U . R 1.0 . .
C C20 0.4953(4) 0.2748(8) 0.26012(16) 0.0561(19) Uani d . . . 1.0 . .
H H20 0.4697 0.2494 0.2343 0.067 Uiso calc U . R 1.0 . .
C C21 0.5260(3) 0.4124(7) 0.26778(13) 0.0418(15) Uani d . . . 1.0 . .
H H21 0.5231 0.4813 0.2474 0.05 Uiso calc U . R 1.0 . .
C C22 0.6086(3) 0.7190(6) 0.30603(17) 0.0428(15) Uani d . . . 1.0 . .
H H22 0.5911 0.7328 0.2788 0.051 Uiso calc U . R 1.0 . .
C C23 0.6463(4) 0.8324(6) 0.3294(2) 0.0518(17) Uani d . . . 1.0 . .
H H23 0.6541 0.9239 0.3181 0.062 Uiso calc U . R 1.0 . .
C C24 0.6722(3) 0.8116(6) 0.36876(19) 0.0464(16) Uani d . . . 1.0 . .
H H24 0.6994 0.8883 0.3844 0.056 Uiso calc U . R 1.0 . .
C C25 0.6592(3) 0.6804(5) 0.38576(15) 0.0319(12) Uani d . . . 1.0 . .
H H25 0.6756 0.6679 0.4131 0.038 Uiso calc U . R 1.0 . .
C C31 0.2934(3) 0.4867(4) 0.41869(12) 0.0153(10) Uani d . . . 1.0 . .
C C32 0.2420(3) 0.5138(4) 0.44842(12) 0.0157(10) Uani d . . . 1.0 . .
H H32 0.2694 0.5005 0.4747 0.019 Uiso calc U . R 1.0 . .
C C33 0.1535(3) 0.5589(5) 0.44124(12) 0.0187(10) Uani d . . . 1.0 . .
H H33 0.121 0.5742 0.4625 0.022 Uiso calc U . R 1.0 . .
C C34 0.1105(3) 0.5826(4) 0.40303(12) 0.0145(10) Uani d U . . 1.0 . .
C C35 0.1603(3) 0.5562(5) 0.37263(12) 0.0177(10) Uani d U . . 1.0 . .
H H35 0.1333 0.5715 0.3463 0.021 Uiso calc U . R 1.0 . .
C C36 0.2482(3) 0.5083(4) 0.38066(11) 0.0145(10) Uani d . . . 1.0 . .
H H36 0.2799 0.4888 0.3594 0.017 Uiso calc U . R 1.0 . .
C C41 -0.0332(3) 0.6088(4) 0.35780(11) 0.0138(10) Uani d . . . 1.0 . .
C C42 -0.0358(3) 0.4763(4) 0.33981(11) 0.0129(10) Uani d . . . 1.0 . .
H H42 -0.0001 0.3993 0.3518 0.015 Uiso calc U . R 1.0 . .
C C43 -0.0897(3) 0.4552(5) 0.30464(12) 0.0231(11) Uani d . . . 1.0 . .
H H43 -0.0906 0.3638 0.2923 0.028 Uiso calc U . R 1.0 . .
C C45 -0.1427(3) 0.6956(6) 0.30522(14) 0.0366(14) Uani d . . . 1.0 . .
H H45 -0.1807 0.7708 0.2937 0.044 Uiso calc U . R 1.0 . .
C C46 -0.0871(3) 0.7179(5) 0.34065(14) 0.0307(12) Uani d . . . 1.0 . .
H H46 -0.0863 0.8092 0.353 0.037 Uiso calc U . R 1.0 . .
C C44 -0.1426(3) 0.5648(6) 0.28705(12) 0.0318(13) Uani d . . D 1.0 . .
O O1 -0.1874(9) 0.563(2) 0.2497(3) 0.021(3) Uani d U P D 0.39(3) A 1
C C47 -0.2283(12) 0.692(3) 0.2330(5) 0.026(5) Uani d U P D 0.39(3) A 1
H H47A -0.2753 0.7238 0.248 0.039 Uiso calc U P R 0.39(3) A 1
H H47B -0.2556 0.6738 0.2059 0.039 Uiso calc U P R 0.39(3) A 1
H H47C -0.1822 0.7674 0.2335 0.039 Uiso calc U P R 0.39(3) A 1
O O1A -0.1974(7) 0.5077(17) 0.2531(3) 0.034(3) Uani d U P D 0.61(3) A 2
C C47A -0.2504(10) 0.617(2) 0.2300(3) 0.041(4) Uani d U P D 0.61(3) A 2
H H47D -0.2921 0.6618 0.2457 0.061 Uiso calc U P R 0.61(3) A 2
H H47E -0.285 0.5718 0.2069 0.061 Uiso calc U P R 0.61(3) A 2
H H47F -0.2098 0.6898 0.2219 0.061 Uiso calc U P R 0.61(3) A 2
N N1 0.0216(2) 0.6337(4) 0.39482(10) 0.0244(9) Uani d U . D 1.0 . .
C C51 -0.0191(9) 0.6837(15) 0.4279(4) 0.009(4) Uani d U P D 0.496(5) B 1
C C52 0.0149(6) 0.8098(8) 0.4459(2) 0.012(2) Uani d U P D 0.496(5) B 1
H H52 0.07 0.849 0.4401 0.015 Uiso calc U P R 0.496(5) B 1
C C53 -0.0313(5) 0.8792(8) 0.4725(2) 0.011(2) Uani d U P D 0.496(5) B 1
H H53 -0.0081 0.9657 0.4848 0.013 Uiso calc U P R 0.496(5) B 1
C C54 -0.1120(5) 0.8204(9) 0.4811(2) 0.0073(19) Uani d U P D 0.496(5) B 1
C C55 -0.1448(7) 0.6933(11) 0.4646(3) 0.013(3) Uani d U P D 0.496(5) B 1
H H55 -0.1983 0.6517 0.4715 0.016 Uiso calc U P R 0.496(5) B 1
C C56 -0.0982(7) 0.6254(12) 0.4373(3) 0.021(3) Uani d U P D 0.496(5) B 1
H H56 -0.1213 0.5385 0.4252 0.025 Uiso calc U P R 0.496(5) B 1
O O2 -0.1525(4) 0.8989(6) 0.50736(15) 0.0189(17) Uani d U P D 0.496(5) B 1
C C57 -0.2441(9) 0.8591(16) 0.5100(5) 0.014(4) Uani d U P D 0.496(5) B 1
H H57A -0.2806 0.8645 0.4841 0.021 Uiso calc U P R 0.496(5) B 1
H H57B -0.2689 0.925 0.5278 0.021 Uiso calc U P R 0.496(5) B 1
H H57C -0.2454 0.7605 0.52 0.021 Uiso calc U P R 0.496(5) B 1
C C51A -0.0343(9) 0.6819(14) 0.4220(4) 0.010(4) Uani d U P D 0.504(5) B 2
C C52A -0.0812(6) 0.5730(11) 0.4372(3) 0.013(2) Uani d U P D 0.504(5) B 2
H H52A -0.0714 0.4764 0.4299 0.016 Uiso calc U P R 0.504(5) B 2
C C53A -0.1415(5) 0.5996(10) 0.4627(2) 0.017(2) Uani d U P D 0.504(5) B 2
H H53A -0.1741 0.5234 0.4725 0.02 Uiso calc U P R 0.504(5) B 2
C C54A -0.1532(7) 0.7412(10) 0.4736(3) 0.013(3) Uani d U P D 0.504(5) B 2
C C55A -0.1045(5) 0.8510(9) 0.4599(2) 0.014(2) Uani d U P D 0.504(5) B 2
H H55A -0.1116 0.9472 0.4683 0.017 Uiso calc U P R 0.504(5) B 2
C C56A -0.0448(6) 0.8203(9) 0.4337(2) 0.014(2) Uani d U P D 0.504(5) B 2
H H56A -0.0114 0.8956 0.424 0.017 Uiso calc U P R 0.504(5) B 2
O O2A -0.2171(4) 0.7602(6) 0.49787(16) 0.0203(17) Uani d U P D 0.504(5) B 2
C C57A -0.2340(11) 0.9059(14) 0.5087(6) 0.022(4) Uani d U P D 0.504(5) B 2
H H57D -0.178 0.9478 0.5226 0.033 Uiso calc U P R 0.504(5) B 2
H H57E -0.2807 0.9067 0.5258 0.033 Uiso calc U P R 0.504(5) B 2
H H57F -0.2546 0.9625 0.4852 0.033 Uiso calc U P R 0.504(5) B 2
C C61 0.9160(3) 0.1923(5) 0.39893(11) 0.0156(10) Uani d . . . 1.0 . .
C C62 1.0017(3) 0.2192(4) 0.41988(11) 0.0147(10) Uani d . . . 1.0 . .
H H62 1.0064 0.2574 0.4455 0.018 Uiso calc U . R 1.0 . .
C C63 1.0795(3) 0.1916(4) 0.40421(11) 0.0129(9) Uani d . . . 1.0 . .
H H63 1.1368 0.2137 0.4189 0.016 Uiso calc U . R 1.0 . .
C C64 1.0754(3) 0.1319(4) 0.36714(11) 0.0148(10) Uani d . . . 1.0 . .
C C65 0.9904(3) 0.0988(4) 0.34661(11) 0.0157(10) Uani d . . . 1.0 . .
H H65 0.9858 0.0555 0.3215 0.019 Uiso calc U . R 1.0 . .
C C66 0.9127(3) 0.1282(5) 0.36240(11) 0.0169(10) Uani d . . . 1.0 . .
H H66 0.8555 0.1041 0.3479 0.02 Uiso calc U . R 1.0 . .
C C71 1.1558(3) 0.1216(5) 0.31004(11) 0.0151(10) Uani d . . . 1.0 . .
C C72 1.1907(3) 0.0150(5) 0.28885(12) 0.0293(12) Uani d . . . 1.0 . .
H H72 1.214 -0.0704 0.3017 0.035 Uiso calc U . R 1.0 . .
C C73 1.1922(3) 0.0302(6) 0.24950(13) 0.0361(14) Uani d . . . 1.0 . .
H H73 1.2176 -0.0434 0.2355 0.043 Uiso calc U . R 1.0 . .
C C74 1.1566(3) 0.1533(5) 0.23017(12) 0.0262(12) Uani d . . . 1.0 . .
C C75 1.1207(3) 0.2604(5) 0.25058(12) 0.0198(10) Uani d . . . 1.0 . .
H H75 1.0959 0.3443 0.2375 0.024 Uiso calc U . R 1.0 . .
C C76 1.1209(3) 0.2452(5) 0.29055(12) 0.0191(10) Uani d . . . 1.0 . .
H H76 1.097 0.3199 0.3047 0.023 Uiso calc U . R 1.0 . .
O O3 1.1606(2) 0.1569(4) 0.19072(8) 0.0436(10) Uani d . . . 1.0 . .
C C77 1.1171(3) 0.2740(6) 0.16874(13) 0.0334(13) Uani d . . . 1.0 . .
H H77A 1.0524 0.2738 0.1709 0.05 Uiso calc U . R 1.0 . .
H H77B 1.1248 0.2636 0.1413 0.05 Uiso calc U . R 1.0 . .
H H77C 1.1443 0.3649 0.179 0.05 Uiso calc U . R 1.0 . .
C C81 1.2313(3) 0.0496(4) 0.37500(11) 0.0139(10) Uani d . . . 1.0 . .
C C82 1.2230(3) -0.0741(5) 0.39664(11) 0.0191(10) Uani d . . . 1.0 . .
H H82 1.1662 -0.1216 0.3944 0.023 Uiso calc U . R 1.0 . .
C C83 1.2960(3) -0.1289(5) 0.42126(12) 0.0188(10) Uani d . . . 1.0 . .
H H83 1.2892 -0.2133 0.436 0.023 Uiso calc U . R 1.0 . .
C C84 1.3792(3) -0.0611(5) 0.42450(11) 0.0167(10) Uani d . . . 1.0 . .
C C85 1.3892(3) 0.0598(5) 0.40270(12) 0.0187(10) Uani d . . . 1.0 . .
H H85 1.4465 0.1056 0.4045 0.022 Uiso calc U . R 1.0 . .
C C86 1.3150(3) 0.1152(5) 0.37790(11) 0.0169(10) Uani d . . . 1.0 . .
H H86 1.3221 0.1988 0.3629 0.02 Uiso calc U . R 1.0 . .
O O4 1.44635(19) -0.1236(3) 0.45029(8) 0.0284(8) Uani d . . . 1.0 . .
C C87 1.5345(3) -0.0662(6) 0.45263(15) 0.0400(14) Uani d . . . 1.0 . .
H H87A 1.553 -0.0672 0.4267 0.06 Uiso calc U . R 1.0 . .
H H87B 1.5767 -0.1245 0.4706 0.06 Uiso calc U . R 1.0 . .
H H87C 1.5349 0.033 0.4623 0.06 Uiso calc U . R 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C64 . 1.405(5) ?
N2 C71 . 1.415(5) ?
N2 C81 . 1.426(5) ?
C1 C10 . 1.381(6) ?
C1 C2 . 1.403(5) ?
C1 C5 . 1.468(6) ?
C2 C13 . 1.386(5) ?
C2 C3 . 1.525(5) ?
C3 C9 . 1.513(6) ?
C3 C6 . 1.525(6) ?
C3 C4 . 1.536(5) ?
C4 C14 . 1.367(5) ?
C4 C5 . 1.398(5) ?
C5 C17 . 1.397(5) ?
C6 C18 . 1.363(6) ?
C6 C7 . 1.399(6) ?
C7 C21 . 1.392(6) ?
C7 C8 . 1.463(7) ?
C8 C22 . 1.381(7) ?
C8 C9 . 1.394(6) ?
C9 C25 . 1.390(6) ?
C10 C11 . 1.387(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.403(6) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(5) ?
C12 C61 . 1.484(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.399(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.401(5) ?
C15 C31 . 1.490(5) ?
C16 C17 . 1.382(6) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C19 . 1.389(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.388(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.371(8) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.395(8) ?
C22 H22 . 0.95 ?
C23 C24 . 1.376(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.381(7) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C31 C32 . 1.397(5) ?
C31 C36 . 1.402(5) ?
C32 C33 . 1.374(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.399(6) ?
C33 H33 . 0.95 ?
C34 N1 . 1.399(5) ?
C34 C35 . 1.399(5) ?
C35 C36 . 1.375(5) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C46 . 1.374(6) ?
C41 C42 . 1.378(6) ?
C41 N1 . 1.433(5) ?
C42 C43 . 1.370(5) ?
C42 H42 . 0.95 ?
C43 C44 . 1.374(6) ?
C43 H43 . 0.95 ?
C45 C44 . 1.369(7) ?
C45 C46 . 1.391(7) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C44 O1 . 1.365(11) ?
C44 O1A . 1.430(9) ?
O1 C47 . 1.426(13) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
O1A C47A . 1.449(10) ?
C47A H47D . 0.98 ?
C47A H47E . 0.98 ?
C47A H47F . 0.98 ?
N1 C51A . 1.422(9) ?
N1 C51 . 1.454(9) ?
C51 C56 . 1.383(13) ?
C51 C52 . 1.388(12) ?
C52 C53 . 1.389(9) ?
C52 H52 . 0.95 ?
C53 C54 . 1.395(9) ?
C53 H53 . 0.95 ?
C54 C55 . 1.371(10) ?
C54 O2 . 1.377(9) ?
C55 C56 . 1.403(11) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
O2 C57 . 1.434(13) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C51A C56A . 1.364(13) ?
C51A C52A . 1.380(12) ?
C52A C53A . 1.374(10) ?
C52A H52A . 0.95 ?
C53A C54A . 1.388(10) ?
C53A H53A . 0.95 ?
C54A O2A . 1.374(10) ?
C54A C55A . 1.379(10) ?
C55A C56A . 1.395(9) ?
C55A H55A . 0.95 ?
C56A H56A . 0.95 ?
O2A C57A . 1.438(12) ?
C57A H57D . 0.98 ?
C57A H57E . 0.98 ?
C57A H57F . 0.98 ?
C61 C66 . 1.393(5) ?
C61 C62 . 1.396(5) ?
C62 C63 . 1.379(5) ?
C62 H62 . 0.95 ?
C63 C64 . 1.392(5) ?
C63 H63 . 0.95 ?
C64 C65 . 1.394(5) ?
C65 C66 . 1.383(5) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C71 C72 . 1.381(6) ?
C71 C76 . 1.393(6) ?
C72 C73 . 1.374(6) ?
C72 H72 . 0.95 ?
C73 C74 . 1.391(6) ?
C73 H73 . 0.95 ?
C74 C75 . 1.375(6) ?
C74 O3 . 1.377(5) ?
C75 C76 . 1.391(5) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
O3 C77 . 1.427(5) ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C81 C86 . 1.381(6) ?
C81 C82 . 1.388(6) ?
C82 C83 . 1.378(6) ?
C82 H82 . 0.95 ?
C83 C84 . 1.383(6) ?
C83 H83 . 0.95 ?
C84 O4 . 1.369(5) ?
C84 C85 . 1.375(6) ?
C85 C86 . 1.395(5) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?
O4 C87 . 1.412(5) ?
C87 H87A . 0.98 ?
C87 H87B . 0.98 ?
C87 H87C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C64 N2 C71 . . 122.0(3) ?
C64 N2 C81 . . 118.1(3) ?
C71 N2 C81 . . 119.5(3) ?
C10 C1 C2 . . 119.3(4) ?
C10 C1 C5 . . 132.6(4) ?
C2 C1 C5 . . 108.1(3) ?
C13 C2 C1 . . 120.9(4) ?
C13 C2 C3 . . 127.9(4) ?
C1 C2 C3 . . 111.3(3) ?
C9 C3 C6 . . 102.2(3) ?
C9 C3 C2 . . 113.7(3) ?
C6 C3 C2 . . 115.7(3) ?
C9 C3 C4 . . 112.0(3) ?
C6 C3 C4 . . 112.9(3) ?
C2 C3 C4 . . 100.8(3) ?
C14 C4 C5 . . 121.9(4) ?
C14 C4 C3 . . 127.4(4) ?
C5 C4 C3 . . 110.6(3) ?
C17 C5 C4 . . 118.8(4) ?
C17 C5 C1 . . 132.2(4) ?
C4 C5 C1 . . 109.0(3) ?
C18 C6 C7 . . 121.8(4) ?
C18 C6 C3 . . 129.1(4) ?
C7 C6 C3 . . 109.1(4) ?
C21 C7 C6 . . 119.1(5) ?
C21 C7 C8 . . 131.0(5) ?
C6 C7 C8 . . 109.8(4) ?
C22 C8 C9 . . 120.1(5) ?
C22 C8 C7 . . 132.1(5) ?
C9 C8 C7 . . 107.8(4) ?
C25 C9 C8 . . 119.8(4) ?
C25 C9 C3 . . 129.3(4) ?
C8 C9 C3 . . 110.9(4) ?
C1 C10 C11 . . 119.7(4) ?
C1 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C12 . . 121.4(4) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C13 C12 C11 . . 118.5(4) ?
C13 C12 C61 . . 118.6(4) ?
C11 C12 C61 . . 122.8(4) ?
C2 C13 C12 . . 120.1(4) ?
C2 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C4 C14 C15 . . 120.2(4) ?
C4 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 117.9(4) ?
C14 C15 C31 . . 120.1(4) ?
C16 C15 C31 . . 122.0(4) ?
C17 C16 C15 . . 122.2(4) ?
C17 C16 H16 . . 118.9 ?
C15 C16 H16 . . 118.9 ?
C16 C17 C5 . . 119.0(4) ?
C16 C17 H17 . . 120.5 ?
C5 C17 H17 . . 120.5 ?
C6 C18 C19 . . 118.8(5) ?
C6 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C20 C19 C18 . . 120.0(5) ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C21 C20 C19 . . 121.3(5) ?
C21 C20 H20 . . 119.3 ?
C19 C20 H20 . . 119.3 ?
C20 C21 C7 . . 119.0(5) ?
C20 C21 H21 . . 120.5 ?
C7 C21 H21 . . 120.5 ?
C8 C22 C23 . . 119.8(5) ?
C8 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 119.9(5) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 120.7(6) ?
C23 C24 H24 . . 119.6 ?
C25 C24 H24 . . 119.6 ?
C24 C25 C9 . . 119.7(5) ?
C24 C25 H25 . . 120.2 ?
C9 C25 H25 . . 120.2 ?
C32 C31 C36 . . 115.3(4) ?
C32 C31 C15 . . 123.3(4) ?
C36 C31 C15 . . 121.4(4) ?
C33 C32 C31 . . 122.8(4) ?
C33 C32 H32 . . 118.6 ?
C31 C32 H32 . . 118.6 ?
C32 C33 C34 . . 120.8(4) ?
C32 C33 H33 . . 119.6 ?
C34 C33 H33 . . 119.6 ?
N1 C34 C35 . . 120.1(4) ?
N1 C34 C33 . . 122.2(4) ?
C35 C34 C33 . . 117.7(4) ?
C36 C35 C34 . . 120.3(4) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C31 . . 123.2(4) ?
C35 C36 H36 . . 118.4 ?
C31 C36 H36 . . 118.4 ?
C46 C41 C42 . . 119.3(4) ?
C46 C41 N1 . . 119.2(4) ?
C42 C41 N1 . . 121.5(4) ?
C43 C42 C41 . . 120.2(4) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C42 C43 C44 . . 120.7(4) ?
C42 C43 H43 . . 119.7 ?
C44 C43 H43 . . 119.7 ?
C44 C45 C46 . . 119.8(4) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C41 C46 C45 . . 120.4(5) ?
C41 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
O1 C44 C45 . . 114.2(9) ?
O1 C44 C43 . . 125.5(9) ?
C45 C44 C43 . . 119.7(4) ?
C45 C44 O1A . . 131.8(7) ?
C43 C44 O1A . . 108.0(7) ?
C44 O1 C47 . . 119.8(11) ?
O1 C47 H47A . . 109.5 ?
O1 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
O1 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C44 O1A C47A . . 113.1(8) ?
O1A C47A H47D . . 109.5 ?
O1A C47A H47E . . 109.5 ?
H47D C47A H47E . . 109.5 ?
O1A C47A H47F . . 109.5 ?
H47D C47A H47F . . 109.5 ?
H47E C47A H47F . . 109.5 ?
C34 N1 C51A . . 127.3(8) ?
C34 N1 C41 . . 121.7(3) ?
C51A N1 C41 . . 109.3(7) ?
C34 N1 C51 . . 116.4(7) ?
C41 N1 C51 . . 120.5(7) ?
C56 C51 C52 . . 119.6(8) ?
C56 C51 N1 . . 122.3(10) ?
C52 C51 N1 . . 117.2(9) ?
C51 C52 C53 . . 120.3(7) ?
C51 C52 H52 . . 119.8 ?
C53 C52 H52 . . 119.8 ?
C52 C53 C54 . . 119.3(7) ?
C52 C53 H53 . . 120.3 ?
C54 C53 H53 . . 120.3 ?
C55 C54 O2 . . 124.6(7) ?
C55 C54 C53 . . 121.1(8) ?
O2 C54 C53 . . 114.3(7) ?
C54 C55 C56 . . 119.1(9) ?
C54 C55 H55 . . 120.5 ?
C56 C55 H55 . . 120.5 ?
C51 C56 C55 . . 120.6(10) ?
C51 C56 H56 . . 119.7 ?
C55 C56 H56 . . 119.7 ?
C54 O2 C57 . . 115.1(8) ?
O2 C57 H57A . . 109.5 ?
O2 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
O2 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C56A C51A C52A . . 119.4(8) ?
C56A C51A N1 . . 126.8(10) ?
C52A C51A N1 . . 113.8(9) ?
C53A C52A C51A . . 122.2(9) ?
C53A C52A H52A . . 118.9 ?
C51A C52A H52A . . 118.9 ?
C52A C53A C54A . . 117.9(9) ?
C52A C53A H53A . . 121.1 ?
C54A C53A H53A . . 121.1 ?
O2A C54A C55A . . 124.5(8) ?
O2A C54A C53A . . 114.6(7) ?
C55A C54A C53A . . 120.9(8) ?
C54A C55A C56A . . 119.6(8) ?
C54A C55A H55A . . 120.2 ?
C56A C55A H55A . . 120.2 ?
C51A C56A C55A . . 120.0(8) ?
C51A C56A H56A . . 120.0 ?
C55A C56A H56A . . 120.0 ?
C54A O2A C57A . . 116.5(9) ?
O2A C57A H57D . . 109.5 ?
O2A C57A H57E . . 109.5 ?
H57D C57A H57E . . 109.5 ?
O2A C57A H57F . . 109.5 ?
H57D C57A H57F . . 109.5 ?
H57E C57A H57F . . 109.5 ?
C66 C61 C62 . . 117.0(4) ?
C66 C61 C12 . . 119.6(3) ?
C62 C61 C12 . . 123.3(4) ?
C63 C62 C61 . . 121.6(4) ?
C63 C62 H62 . . 119.2 ?
C61 C62 H62 . . 119.2 ?
C62 C63 C64 . . 120.9(4) ?
C62 C63 H63 . . 119.6 ?
C64 C63 H63 . . 119.6 ?
C63 C64 C65 . . 118.1(4) ?
C63 C64 N2 . . 121.2(3) ?
C65 C64 N2 . . 120.7(4) ?
C66 C65 C64 . . 120.6(4) ?
C66 C65 H65 . . 119.7 ?
C64 C65 H65 . . 119.7 ?
C65 C66 C61 . . 121.8(4) ?
C65 C66 H66 . . 119.1 ?
C61 C66 H66 . . 119.1 ?
C72 C71 C76 . . 118.5(4) ?
C72 C71 N2 . . 121.5(4) ?
C76 C71 N2 . . 120.0(4) ?
C73 C72 C71 . . 121.1(4) ?
C73 C72 H72 . . 119.4 ?
C71 C72 H72 . . 119.4 ?
C72 C73 C74 . . 120.0(4) ?
C72 C73 H73 . . 120.0 ?
C74 C73 H73 . . 120.0 ?
C75 C74 O3 . . 124.8(4) ?
C75 C74 C73 . . 119.9(4) ?
O3 C74 C73 . . 115.3(4) ?
C74 C75 C76 . . 119.7(4) ?
C74 C75 H75 . . 120.1 ?
C76 C75 H75 . . 120.1 ?
C75 C76 C71 . . 120.7(4) ?
C75 C76 H76 . . 119.6 ?
C71 C76 H76 . . 119.6 ?
C74 O3 C77 . . 117.7(4) ?
O3 C77 H77A . . 109.5 ?
O3 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
O3 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
C86 C81 C82 . . 118.6(4) ?
C86 C81 N2 . . 121.4(4) ?
C82 C81 N2 . . 120.0(4) ?
C83 C82 C81 . . 121.0(4) ?
C83 C82 H82 . . 119.5 ?
C81 C82 H82 . . 119.5 ?
C82 C83 C84 . . 120.0(4) ?
C82 C83 H83 . . 120.0 ?
C84 C83 H83 . . 120.0 ?
O4 C84 C85 . . 125.2(4) ?
O4 C84 C83 . . 114.9(4) ?
C85 C84 C83 . . 119.9(4) ?
C84 C85 C86 . . 119.9(4) ?
C84 C85 H85 . . 120.1 ?
C86 C85 H85 . . 120.1 ?
C81 C86 C85 . . 120.6(4) ?
C81 C86 H86 . . 119.7 ?
C85 C86 H86 . . 119.7 ?
C84 O4 C87 . . 117.6(4) ?
O4 C87 H87A . . 109.5 ?
O4 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
O4 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C13 . . . . 3.0(6) ?
C5 C1 C2 C13 . . . . -176.0(4) ?
C10 C1 C2 C3 . . . . -176.1(4) ?
C5 C1 C2 C3 . . . . 4.9(5) ?
C13 C2 C3 C9 . . . . -64.6(6) ?
C1 C2 C3 C9 . . . . 114.3(4) ?
C13 C2 C3 C6 . . . . 53.3(6) ?
C1 C2 C3 C6 . . . . -127.8(4) ?
C13 C2 C3 C4 . . . . 175.4(4) ?
C1 C2 C3 C4 . . . . -5.7(4) ?
C9 C3 C4 C14 . . . . 64.7(6) ?
C6 C3 C4 C14 . . . . -50.0(6) ?
C2 C3 C4 C14 . . . . -174.0(4) ?
C9 C3 C4 C5 . . . . -116.7(4) ?
C6 C3 C4 C5 . . . . 128.5(4) ?
C2 C3 C4 C5 . . . . 4.5(4) ?
C14 C4 C5 C17 . . . . -1.6(6) ?
C3 C4 C5 C17 . . . . 179.8(4) ?
C14 C4 C5 C1 . . . . 176.7(4) ?
C3 C4 C5 C1 . . . . -1.9(5) ?
C10 C1 C5 C17 . . . . -2.7(8) ?
C2 C1 C5 C17 . . . . 176.1(4) ?
C10 C1 C5 C4 . . . . 179.3(5) ?
C2 C1 C5 C4 . . . . -1.9(5) ?
C9 C3 C6 C18 . . . . 179.0(4) ?
C2 C3 C6 C18 . . . . 54.9(6) ?
C4 C3 C6 C18 . . . . -60.5(6) ?
C9 C3 C6 C7 . . . . -2.9(4) ?
C2 C3 C6 C7 . . . . -127.0(4) ?
C4 C3 C6 C7 . . . . 117.6(4) ?
C18 C6 C7 C21 . . . . 1.4(7) ?
C3 C6 C7 C21 . . . . -176.8(4) ?
C18 C6 C7 C8 . . . . -179.7(4) ?
C3 C6 C7 C8 . . . . 2.0(5) ?
C21 C7 C8 C22 . . . . -2.2(9) ?
C6 C7 C8 C22 . . . . 179.1(5) ?
C21 C7 C8 C9 . . . . 178.6(5) ?
C6 C7 C8 C9 . . . . -0.1(5) ?
C22 C8 C9 C25 . . . . -0.1(6) ?
C7 C8 C9 C25 . . . . 179.2(4) ?
C22 C8 C9 C3 . . . . 178.8(4) ?
C7 C8 C9 C3 . . . . -1.9(5) ?
C6 C3 C9 C25 . . . . -178.3(4) ?
C2 C3 C9 C25 . . . . -52.9(6) ?
C4 C3 C9 C25 . . . . 60.6(6) ?
C6 C3 C9 C8 . . . . 2.9(4) ?
C2 C3 C9 C8 . . . . 128.3(4) ?
C4 C3 C9 C8 . . . . -118.2(4) ?
C2 C1 C10 C11 . . . . -2.0(7) ?
C5 C1 C10 C11 . . . . 176.7(5) ?
C1 C10 C11 C12 . . . . -0.8(7) ?
C10 C11 C12 C13 . . . . 2.7(7) ?
C10 C11 C12 C61 . . . . -177.5(4) ?
C1 C2 C13 C12 . . . . -1.0(6) ?
C3 C2 C13 C12 . . . . 177.8(4) ?
C11 C12 C13 C2 . . . . -1.8(6) ?
C61 C12 C13 C2 . . . . 178.5(4) ?
C5 C4 C14 C15 . . . . 0.0(7) ?
C3 C4 C14 C15 . . . . 178.4(4) ?
C4 C14 C15 C16 . . . . 0.8(6) ?
C4 C14 C15 C31 . . . . -179.1(4) ?
C14 C15 C16 C17 . . . . 0.0(6) ?
C31 C15 C16 C17 . . . . 179.9(4) ?
C15 C16 C17 C5 . . . . -1.6(6) ?
C4 C5 C17 C16 . . . . 2.3(6) ?
C1 C5 C17 C16 . . . . -175.5(4) ?
C7 C6 C18 C19 . . . . -1.5(7) ?
C3 C6 C18 C19 . . . . 176.4(4) ?
C6 C18 C19 C20 . . . . 0.1(7) ?
C18 C19 C20 C21 . . . . 1.4(8) ?
C19 C20 C21 C7 . . . . -1.5(8) ?
C6 C7 C21 C20 . . . . 0.1(7) ?
C8 C7 C21 C20 . . . . -178.5(5) ?
C9 C8 C22 C23 . . . . 0.4(7) ?
C7 C8 C22 C23 . . . . -178.7(5) ?
C8 C22 C23 C24 . . . . 0.5(8) ?
C22 C23 C24 C25 . . . . -1.7(8) ?
C23 C24 C25 C9 . . . . 2.0(7) ?
C8 C9 C25 C24 . . . . -1.1(7) ?
C3 C9 C25 C24 . . . . -179.8(4) ?
C14 C15 C31 C32 . . . . -162.2(4) ?
C16 C15 C31 C32 . . . . 18.0(6) ?
C14 C15 C31 C36 . . . . 16.1(6) ?
C16 C15 C31 C36 . . . . -163.7(4) ?
C36 C31 C32 C33 . . . . -0.2(6) ?
C15 C31 C32 C33 . . . . 178.1(4) ?
C31 C32 C33 C34 . . . . -1.1(7) ?
C32 C33 C34 N1 . . . . -177.5(4) ?
C32 C33 C34 C35 . . . . 1.1(6) ?
N1 C34 C35 C36 . . . . 178.9(4) ?
C33 C34 C35 C36 . . . . 0.2(6) ?
C34 C35 C36 C31 . . . . -1.7(7) ?
C32 C31 C36 C35 . . . . 1.6(6) ?
C15 C31 C36 C35 . . . . -176.8(4) ?
C46 C41 C42 C43 . . . . 1.8(6) ?
N1 C41 C42 C43 . . . . 179.2(4) ?
C41 C42 C43 C44 . . . . -0.7(6) ?
C42 C41 C46 C45 . . . . -0.9(7) ?
N1 C41 C46 C45 . . . . -178.3(4) ?
C44 C45 C46 C41 . . . . -1.1(7) ?
C46 C45 C44 O1 . . . . -169.2(8) ?
C46 C45 C44 C43 . . . . 2.3(7) ?
C46 C45 C44 O1A . . . . 173.4(9) ?
C42 C43 C44 O1 . . . . 169.1(10) ?
C42 C43 C44 C45 . . . . -1.3(7) ?
C42 C43 C44 O1A . . . . -174.4(7) ?
C45 C44 O1 C47 . . . . 0.6(16) ?
C43 C44 O1 C47 . . . . -170.3(10) ?
C45 C44 O1A C47A . . . . 13.5(14) ?
C43 C44 O1A C47A . . . . -174.7(8) ?
C35 C34 N1 C51A . . . . -171.9(8) ?
C33 C34 N1 C51A . . . . 6.7(9) ?
C35 C34 N1 C41 . . . . 24.8(6) ?
C33 C34 N1 C41 . . . . -156.6(4) ?
C35 C34 N1 C51 . . . . -168.8(7) ?
C33 C34 N1 C51 . . . . 9.9(8) ?
C46 C41 N1 C34 . . . . -138.9(4) ?
C42 C41 N1 C34 . . . . 43.8(6) ?
C46 C41 N1 C51A . . . . 55.1(8) ?
C42 C41 N1 C51A . . . . -122.2(7) ?
C46 C41 N1 C51 . . . . 55.2(8) ?
C42 C41 N1 C51 . . . . -122.1(8) ?
C34 N1 C51 C56 . . . . -121.9(13) ?
C41 N1 C51 C56 . . . . 44.7(17) ?
C34 N1 C51 C52 . . . . 69.3(14) ?
C41 N1 C51 C52 . . . . -124.0(10) ?
C56 C51 C52 C53 . . . . -1.6(19) ?
N1 C51 C52 C53 . . . . 167.5(9) ?
C51 C52 C53 C54 . . . . 0.3(14) ?
C52 C53 C54 C55 . . . . 2.1(13) ?
C52 C53 C54 O2 . . . . -179.2(7) ?
O2 C54 C55 C56 . . . . 178.4(9) ?
C53 C54 C55 C56 . . . . -3.0(14) ?
C52 C51 C56 C55 . . . . 1.(2) ?
N1 C51 C56 C55 . . . . -167.8(11) ?
C54 C55 C56 C51 . . . . 1.6(17) ?
C55 C54 O2 C57 . . . . -14.5(13) ?
C53 C54 O2 C57 . . . . 166.9(10) ?
C34 N1 C51A C56A . . . . 94.0(16) ?
C41 N1 C51A C56A . . . . -101.0(15) ?
C34 N1 C51A C52A . . . . -86.0(13) ?
C41 N1 C51A C52A . . . . 79.0(13) ?
C56A C51A C52A C53A . . . . 3.(2) ?
N1 C51A C52A C53A . . . . -177.2(9) ?
C51A C52A C53A C54A . . . . -1.3(16) ?
C52A C53A C54A O2A . . . . 177.6(8) ?
C52A C53A C54A C55A . . . . -1.3(14) ?
O2A C54A C55A C56A . . . . -176.5(8) ?
C53A C54A C55A C56A . . . . 2.2(14) ?
C52A C51A C56A C55A . . . . -1.9(19) ?
N1 C51A C56A C55A . . . . 178.1(11) ?
C54A C55A C56A C51A . . . . -0.5(15) ?
C55A C54A O2A C57A . . . . 1.0(15) ?
C53A C54A O2A C57A . . . . -177.7(11) ?
C13 C12 C61 C66 . . . . -41.7(6) ?
C11 C12 C61 C66 . . . . 138.6(4) ?
C13 C12 C61 C62 . . . . 134.9(4) ?
C11 C12 C61 C62 . . . . -44.9(6) ?
C66 C61 C62 C63 . . . . 3.8(6) ?
C12 C61 C62 C63 . . . . -172.9(4) ?
C61 C62 C63 C64 . . . . -1.8(6) ?
C62 C63 C64 C65 . . . . -1.0(6) ?
C62 C63 C64 N2 . . . . 178.4(4) ?
C71 N2 C64 C63 . . . . -145.5(4) ?
C81 N2 C64 C63 . . . . 41.6(6) ?
C71 N2 C64 C65 . . . . 33.9(6) ?
C81 N2 C64 C65 . . . . -139.1(4) ?
C63 C64 C65 C66 . . . . 1.7(6) ?
N2 C64 C65 C66 . . . . -177.7(4) ?
C64 C65 C66 C61 . . . . 0.4(6) ?
C62 C61 C66 C65 . . . . -3.1(6) ?
C12 C61 C66 C65 . . . . 173.7(4) ?
C64 N2 C71 C72 . . . . -130.1(4) ?
C81 N2 C71 C72 . . . . 42.8(6) ?
C64 N2 C71 C76 . . . . 49.2(6) ?
C81 N2 C71 C76 . . . . -137.9(4) ?
C76 C71 C72 C73 . . . . 0.8(7) ?
N2 C71 C72 C73 . . . . -179.9(4) ?
C71 C72 C73 C74 . . . . -1.3(8) ?
C72 C73 C74 C75 . . . . 0.7(7) ?
C72 C73 C74 O3 . . . . -179.3(4) ?
O3 C74 C75 C76 . . . . -179.6(4) ?
C73 C74 C75 C76 . . . . 0.5(7) ?
C74 C75 C76 C71 . . . . -1.0(6) ?
C72 C71 C76 C75 . . . . 0.3(6) ?
N2 C71 C76 C75 . . . . -179.0(4) ?
C75 C74 O3 C77 . . . . -5.9(7) ?
C73 C74 O3 C77 . . . . 174.0(4) ?
C64 N2 C81 C86 . . . . -127.3(4) ?
C71 N2 C81 C86 . . . . 59.5(5) ?
C64 N2 C81 C82 . . . . 52.3(5) ?
C71 N2 C81 C82 . . . . -120.9(4) ?
C86 C81 C82 C83 . . . . 1.5(6) ?
N2 C81 C82 C83 . . . . -178.1(4) ?
C81 C82 C83 C84 . . . . -0.4(6) ?
C82 C83 C84 O4 . . . . 178.9(4) ?
C82 C83 C84 C85 . . . . -0.9(6) ?
O4 C84 C85 C86 . . . . -178.7(4) ?
C83 C84 C85 C86 . . . . 1.1(6) ?
C82 C81 C86 C85 . . . . -1.3(6) ?
N2 C81 C86 C85 . . . . 178.4(4) ?
C84 C85 C86 C81 . . . . 0.0(6) ?
C85 C84 O4 C87 . . . . -5.0(6) ?
C83 C84 O4 C87 . . . . 175.1(4) ?

