# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_rsa039_05dia_TL-Me_
_database_code_depnum_ccdc_archive 'CCDC 1992335'
loop_
_audit_author_name
_audit_author_address
'Shoko Kikkawa'
;Toho University
Japan
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C94 H80 N6 O6'
_chemical_formula_moiety         'C94 H80 N6 O6'
_chemical_formula_weight         1389.70
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.24395(6)
_cell_length_b                   15.40880(9)
_cell_length_c                   18.44394(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.3886(5)
_cell_angle_gamma                90.0000
_cell_volume                     3763.83(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34189
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      73.53
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468.00
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            49930
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.337
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13384
_reflns_number_gt                12860
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.947

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0996
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13384
_refine_ls_number_parameters     965
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0584P)²+0.8213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5752 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.72199(15) 0.69450(13) 0.89675(9) 0.0357(4) Uani 1 1 d . . . . .
O2 O 0.23746(15) 0.61091(14) 0.70119(12) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.53027(14) 0.22535(12) 0.80785(10) 0.0350(4) Uani 1 1 d . . . . .
O4 O 1.15176(13) 0.27322(12) 0.26216(10) 0.0320(4) Uani 1 1 d . . . . .
O5 O 0.6892(2) 0.44913(16) 0.05137(11) 0.0540(6) Uani 1 1 d . . . . .
O6 O 1.07837(18) 0.75822(19) 0.2154(2) 0.0801(10) Uani 1 1 d . . . . .
N1 N 0.61283(16) 0.35091(14) 0.83295(11) 0.0281(4) Uani 1 1 d . . . . .
N2 N 0.59546(19) 0.71184(16) 0.81359(12) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.30404(15) 0.48281(15) 0.66512(11) 0.0298(5) Uani 1 1 d . . . . .
N4 N 1.11459(16) 0.62960(14) 0.26780(11) 0.0288(4) Uani 1 1 d . . . . .
N5 N 0.99772(14) 0.28889(14) 0.20883(11) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.75116(19) 0.56559(16) 0.11135(11) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.69590(18) 0.58023(17) 0.81113(12) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.64533(19) 0.50723(17) 0.83643(13) 0.0270(5) Uani 1 1 d . . . . .
H2 H 0.598299 0.512578 0.874839 0.032 Uiso 1 1 calc R U . . .
C3 C 0.66359(18) 0.42629(17) 0.80550(13) 0.0258(5) Uani 1 1 d . . . . .
C4 C 0.73174(18) 0.41862(17) 0.74937(13) 0.0271(5) Uani 1 1 d . . . . .
H4 H 0.745305 0.363225 0.729022 0.033 Uiso 1 1 calc R U . . .
C5 C 0.78095(18) 0.49247(17) 0.72239(13) 0.0267(5) Uani 1 1 d . . . . .
C6 C 0.76430(18) 0.57271(17) 0.75444(13) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.799548 0.622453 0.737705 0.032 Uiso 1 1 calc R U . . .
C7 C 0.67425(19) 0.66770(17) 0.84412(12) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.6403(2) 0.32140(19) 0.90643(13) 0.0336(6) Uani 1 1 d . . . . .
H8A H 0.583332 0.288032 0.926876 0.040 Uiso 1 1 calc R U . . .
H8B H 0.651716 0.372693 0.937765 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7338(3) 0.2655(3) 0.90750(17) 0.0506(8) Uani 1 1 d . . . . .
H9A H 0.788399 0.295461 0.882071 0.061 Uiso 1 1 calc R U . . .
H9B H 0.719394 0.210223 0.883303 0.061 Uiso 1 1 calc R U . . .
H9C H 0.754335 0.254560 0.957817 0.061 Uiso 1 1 calc R U . . .
C10 C 0.41539(19) 0.60784(17) 0.68549(13) 0.0293(5) Uani 1 1 d . . . . .
C11 C 0.4567(2) 0.64131(17) 0.74892(14) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.421730 0.635703 0.793454 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5495(2) 0.68299(17) 0.74690(13) 0.0317(6) Uani 1 1 d . . . . .
C13 C 0.5994(2) 0.69579(18) 0.68162(14) 0.0306(5) Uani 1 1 d . . . . .
H13 H 0.661087 0.727252 0.680463 0.037 Uiso 1 1 calc R U . . .
C14 C 0.55790(19) 0.66184(17) 0.61772(13) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.46620(18) 0.61688(17) 0.62023(13) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.438566 0.592439 0.577174 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3121(2) 0.56724(18) 0.68595(14) 0.0315(6) Uani 1 1 d . . . . .
C17 C 0.5555(3) 0.7908(2) 0.84846(18) 0.0524(8) Uani 1 1 d . . . . .
H17A H 0.481543 0.793876 0.840504 0.063 Uiso 1 1 calc R U . . .
H17B H 0.568126 0.787828 0.901359 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6030(4) 0.8693(3) 0.8191(2) 0.0777(13) Uani 1 1 d . . . . .
H18A H 0.582119 0.877072 0.768414 0.093 Uiso 1 1 calc R U . . .
H18B H 0.676560 0.863455 0.821795 0.093 Uiso 1 1 calc R U . . .
H18C H 0.581868 0.919885 0.847466 0.093 Uiso 1 1 calc R U . . .
C19 C 0.51574(17) 0.33709(16) 0.72045(13) 0.0251(5) Uani 1 1 d . . . . .
C20 C 0.55135(18) 0.31045(16) 0.65306(14) 0.0268(5) Uani 1 1 d . . . . .
H20 H 0.604581 0.269274 0.650361 0.032 Uiso 1 1 calc R U . . .
C21 C 0.50904(18) 0.34406(17) 0.58974(13) 0.0268(5) Uani 1 1 d . . . . .
C22 C 0.42623(18) 0.40079(17) 0.59365(13) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.394793 0.421535 0.550568 0.033 Uiso 1 1 calc R U . . .
C23 C 0.39072(17) 0.42629(17) 0.66103(13) 0.0265(5) Uani 1 1 d . . . . .
C24 C 0.43603(18) 0.39576(17) 0.72417(13) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.412573 0.414961 0.770008 0.033 Uiso 1 1 calc R U . . .
C25 C 0.55530(18) 0.29851(17) 0.78984(13) 0.0274(5) Uani 1 1 d . . . . .
C26 C 0.2031(2) 0.4434(2) 0.65756(16) 0.0377(6) Uani 1 1 d . . . . .
H26A H 0.206843 0.394576 0.622810 0.045 Uiso 1 1 calc R U . . .
H26B H 0.155985 0.487086 0.637184 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1615(2) 0.4104(2) 0.72869(18) 0.0444(7) Uani 1 1 d . . . . .
H27A H 0.153876 0.458952 0.762491 0.053 Uiso 1 1 calc R U . . .
H27B H 0.208025 0.367479 0.749458 0.053 Uiso 1 1 calc R U . . .
H27C H 0.095509 0.383230 0.720133 0.053 Uiso 1 1 calc R U . . .
C28 C 1.05452(16) 0.39624(16) 0.29662(13) 0.0242(5) Uani 1 1 d . . . . .
C29 C 1.08510(18) 0.47287(17) 0.26372(13) 0.0263(5) Uani 1 1 d . . . . .
H29 H 1.110126 0.471917 0.215576 0.032 Uiso 1 1 calc R U . . .
C30 C 1.07912(18) 0.55060(16) 0.30105(13) 0.0259(5) Uani 1 1 d . . . . .
C31 C 1.04139(17) 0.55338(17) 0.37099(13) 0.0269(5) Uani 1 1 d . . . . .
H31 H 1.039468 0.606650 0.396876 0.032 Uiso 1 1 calc R U . . .
C32 C 1.00628(17) 0.47713(18) 0.40295(13) 0.0274(5) Uani 1 1 d . . . . .
C33 C 1.01396(17) 0.39803(17) 0.36585(13) 0.0267(5) Uani 1 1 d . . . . .
H33 H 0.991515 0.345862 0.387971 0.032 Uiso 1 1 calc R U . . .
C34 C 1.07184(17) 0.31303(16) 0.25579(12) 0.0242(5) Uani 1 1 d . . . . .
C35 C 1.2239(2) 0.64748(19) 0.27222(15) 0.0350(6) Uani 1 1 d . . . . .
H35A H 1.244795 0.648600 0.323847 0.042 Uiso 1 1 calc R U . . .
H35B H 1.237144 0.705647 0.251576 0.042 Uiso 1 1 calc R U . . .
C36 C 1.2871(2) 0.5813(2) 0.23258(19) 0.0431(7) Uani 1 1 d . . . . .
H36A H 1.264432 0.577520 0.181981 0.052 Uiso 1 1 calc R U . . .
H36B H 1.279648 0.524464 0.255843 0.052 Uiso 1 1 calc R U . . .
H36C H 1.358170 0.598877 0.234206 0.052 Uiso 1 1 calc R U . . .
C37 C 0.77030(19) 0.42150(17) 0.16376(13) 0.0283(5) Uani 1 1 d . . . . .
C38 C 0.86647(18) 0.38457(17) 0.15903(13) 0.0267(5) Uani 1 1 d . . . . .
H38 H 0.909496 0.398992 0.119823 0.032 Uiso 1 1 calc R U . . .
C39 C 0.89863(17) 0.32672(16) 0.21202(12) 0.0238(5) Uani 1 1 d . . . . .
C40 C 0.83613(17) 0.30527(16) 0.26955(12) 0.0240(5) Uani 1 1 d . . . . .
H40 H 0.857931 0.264199 0.304737 0.029 Uiso 1 1 calc R U . . .
C41 C 0.74106(18) 0.34419(17) 0.27562(13) 0.0265(5) Uani 1 1 d . . . . .
C42 C 0.70822(19) 0.40161(17) 0.22170(13) 0.0291(5) Uani 1 1 d . . . . .
H42 H 0.643083 0.427113 0.224770 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7326(2) 0.48036(19) 0.10379(13) 0.0339(6) Uani 1 1 d . . . . .
C44 C 1.01165(18) 0.21279(17) 0.16138(13) 0.0283(5) Uani 1 1 d . . . . .
H44A H 1.084227 0.206707 0.149914 0.034 Uiso 1 1 calc R U . . .
H44B H 0.974643 0.222415 0.115257 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9744(2) 0.12918(18) 0.19597(15) 0.0342(6) Uani 1 1 d . . . . .
H45A H 0.903779 0.136147 0.210323 0.041 Uiso 1 1 calc R U . . .
H45B H 1.015729 0.116008 0.238862 0.041 Uiso 1 1 calc R U . . .
H45C H 0.979790 0.081537 0.161013 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9405(2) 0.66308(18) 0.23692(14) 0.0318(6) Uani 1 1 d . . . . .
C47 C 0.8975(2) 0.62400(18) 0.17624(14) 0.0330(6) Uani 1 1 d . . . . .
H47 H 0.937901 0.611359 0.135220 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7959(2) 0.60351(18) 0.17554(13) 0.0311(5) Uani 1 1 d . . . . .
C49 C 0.73495(19) 0.62125(18) 0.23477(13) 0.0301(5) Uani 1 1 d . . . . .
H49 H 0.664831 0.608330 0.233290 0.036 Uiso 1 1 calc R U . . .
C50 C 0.77887(19) 0.65861(18) 0.29682(13) 0.0297(5) Uani 1 1 d . . . . .
C51 C 0.88070(19) 0.68063(18) 0.29690(14) 0.0314(6) Uani 1 1 d . . . . .
H51 H 0.909687 0.707906 0.338280 0.038 Uiso 1 1 calc R U . . .
C52 C 1.0506(2) 0.68819(19) 0.23870(16) 0.0370(6) Uani 1 1 d . . . . .
C53 C 0.7289(2) 0.6258(2) 0.05090(15) 0.0416(7) Uani 1 1 d . . . . .
H53A H 0.703370 0.592243 0.008844 0.050 Uiso 1 1 calc R U . . .
H53B H 0.792064 0.655030 0.036137 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6519(3) 0.6936(2) 0.07105(18) 0.0565(9) Uani 1 1 d . . . . .
H54A H 0.678378 0.729242 0.110855 0.068 Uiso 1 1 calc R U . . .
H54B H 0.589473 0.665035 0.086423 0.068 Uiso 1 1 calc R U . . .
H54C H 0.637728 0.730576 0.028954 0.068 Uiso 1 1 calc R U . . .
C55 C 0.84276(19) 0.48657(18) 0.65888(14) 0.0307(5) Uani 1 1 d . . . . .
C56 C 0.8858(2) 0.48413(19) 0.60156(14) 0.0332(6) Uani 1 1 d . . . . .
C57 C 0.9298(2) 0.48199(19) 0.53434(15) 0.0338(6) Uani 1 1 d . . . . .
C58 C 0.96446(19) 0.47937(18) 0.47415(14) 0.0318(5) Uani 1 1 d . . . . .
C59 C 0.60681(18) 0.67073(18) 0.54911(14) 0.0303(5) Uani 1 1 d . . . . .
C60 C 0.64264(18) 0.67446(19) 0.48940(14) 0.0315(6) Uani 1 1 d . . . . .
C61 C 0.68457(19) 0.67545(19) 0.42115(14) 0.0326(6) Uani 1 1 d . . . . .
C62 C 0.72257(19) 0.6708(2) 0.36259(14) 0.0334(6) Uani 1 1 d . . . . .
C63 C 0.55184(18) 0.32696(18) 0.52007(14) 0.0285(5) Uani 1 1 d . . . . .
C64 C 0.58986(18) 0.32201(18) 0.46114(14) 0.0291(5) Uani 1 1 d . . . . .
C65 C 0.63721(18) 0.32227(18) 0.39531(14) 0.0292(5) Uani 1 1 d . . . . .
C66 C 0.68187(18) 0.32909(18) 0.33885(13) 0.0292(5) Uani 1 1 d . . . . .
C67 C 1.0902(2) 0.74946(18) 0.48946(15) 0.0348(6) Uani 1 1 d . . . . .
C68 C 1.0976(2) 0.70006(19) 0.55246(16) 0.0378(6) Uani 1 1 d . . . . .
H68 H 1.162300 0.684244 0.570722 0.045 Uiso 1 1 calc R U . . .
C69 C 1.0111(2) 0.6735(2) 0.58909(16) 0.0423(7) Uani 1 1 d . . . . .
H69 H 1.017265 0.639535 0.631882 0.051 Uiso 1 1 calc R U . . .
C70 C 0.9168(2) 0.6963(2) 0.56346(17) 0.0442(7) Uani 1 1 d . . . . .
H70 H 0.858042 0.677625 0.588225 0.053 Uiso 1 1 calc R U . . .
C71 C 0.9081(2) 0.7466(2) 0.50133(17) 0.0430(7) Uani 1 1 d . . . . .
H71 H 0.843279 0.763205 0.483818 0.052 Uiso 1 1 calc R U . . .
C72 C 0.9941(2) 0.7725(2) 0.46493(15) 0.0374(6) Uani 1 1 d . . . . .
H72 H 0.987483 0.806710 0.422310 0.045 Uiso 1 1 calc R U . . .
C73 C 1.1828(2) 0.7779(2) 0.44970(19) 0.0462(7) Uani 1 1 d . . . . .
H73A H 1.232981 0.731130 0.450688 0.055 Uiso 1 1 calc R U . . .
H73B H 1.211032 0.829642 0.473092 0.055 Uiso 1 1 calc R U . . .
H73C H 1.164928 0.791390 0.399306 0.055 Uiso 1 1 calc R U . . .
C74 C 0.3254(2) 0.6082(2) -0.07777(15) 0.0379(6) Uani 1 1 d . . . . .
C75 C 0.4081(2) 0.6053(2) -0.03121(17) 0.0456(7) Uani 1 1 d . . . . .
H75 H 0.435994 0.657650 -0.012685 0.055 Uiso 1 1 calc R U . . .
C76 C 0.4502(3) 0.5257(3) -0.0116(2) 0.0577(9) Uani 1 1 d . . . . .
H76 H 0.506609 0.523804 0.020490 0.069 Uiso 1 1 calc R U . . .
C77 C 0.4096(3) 0.4493(2) -0.0389(2) 0.0583(10) Uani 1 1 d . . . . .
H77 H 0.438208 0.394893 -0.025923 0.070 Uiso 1 1 calc R U . . .
C78 C 0.3274(3) 0.4532(3) -0.0851(2) 0.0575(9) Uani 1 1 d . . . . .
H78 H 0.298877 0.401051 -0.103611 0.069 Uiso 1 1 calc R U . . .
C79 C 0.2863(3) 0.5317(3) -0.10449(17) 0.0503(8) Uani 1 1 d . . . . .
H79 H 0.230165 0.533242 -0.136809 0.060 Uiso 1 1 calc R U . . .
C80 C 0.2775(2) 0.6932(3) -0.09919(17) 0.0487(8) Uani 1 1 d . . . . .
H80A H 0.211098 0.698262 -0.076412 0.058 Uiso 1 1 calc R U . . .
H80B H 0.269571 0.695496 -0.152024 0.058 Uiso 1 1 calc R U . . .
H80C H 0.320636 0.741265 -0.083058 0.058 Uiso 1 1 calc R U . . .
C81 C -0.0165(3) 0.4580(3) -0.02926(18) 0.0562(9) Uani 1 1 d . . . . .
C82 C 0.0362(4) 0.3819(3) -0.0150(2) 0.0734(12) Uani 1 1 d . . . . .
H82 H 0.013814 0.329343 -0.036667 0.088 Uiso 1 1 calc R U . . .
C83 C 0.1209(4) 0.3804(4) 0.0302(3) 0.0884(18) Uani 1 1 d . . . . .
H83 H 0.153912 0.327034 0.040559 0.106 Uiso 1 1 calc R U . . .
C84 C 0.1560(4) 0.4555(5) 0.0595(3) 0.0855(16) Uani 1 1 d . . . . .
H84 H 0.214681 0.454652 0.089418 0.103 Uiso 1 1 calc R U . . .
C85 C 0.1074(3) 0.5329(4) 0.0460(2) 0.0722(12) Uani 1 1 d . . . . .
H85 H 0.132721 0.585207 0.066389 0.087 Uiso 1 1 calc R U . . .
C86 C 0.0231(3) 0.5343(3) 0.0037(2) 0.0644(11) Uani 1 1 d . . . . .
H86 H -0.010516 0.587997 -0.004158 0.077 Uiso 1 1 calc R U . . .
C87 C -0.1077(4) 0.4648(5) -0.0752(3) 0.0921(17) Uani 1 1 d . . . . .
H87A H -0.165228 0.439109 -0.049792 0.111 Uiso 1 1 calc R U . . .
H87B H -0.096777 0.433696 -0.120819 0.111 Uiso 1 1 calc R U . . .
H87C H -0.121781 0.525997 -0.085443 0.111 Uiso 1 1 calc R U . . .
C88 C 1.4155(2) 0.5045(2) 0.39184(17) 0.0427(7) Uani 1 1 d . . . . .
C89 C 1.3752(2) 0.4214(2) 0.38452(17) 0.0457(7) Uani 1 1 d . . . . .
H89 H 1.409918 0.379870 0.355872 0.055 Uiso 1 1 calc R U . . .
C90 C 1.2868(2) 0.3979(3) 0.41761(17) 0.0491(8) Uani 1 1 d . . . . .
H90 H 1.259818 0.341373 0.410283 0.059 Uiso 1 1 calc R U . . .
C91 C 1.2376(2) 0.4555(3) 0.46100(17) 0.0505(8) Uani 1 1 d . . . . .
H91 H 1.177182 0.438677 0.484697 0.061 Uiso 1 1 calc R U . . .
C92 C 1.2752(3) 0.5380(3) 0.47050(16) 0.0563(10) Uani 1 1 d . . . . .
H92 H 1.240362 0.578004 0.500542 0.068 Uiso 1 1 calc R U . . .
C93 C 1.3652(3) 0.5638(2) 0.43596(17) 0.0495(8) Uani 1 1 d . . . . .
H93 H 1.391155 0.620730 0.442668 0.059 Uiso 1 1 calc R U . . .
C94 C 1.5089(3) 0.5296(3) 0.3532(2) 0.0622(10) Uani 1 1 d . . . . .
H94A H 1.510593 0.500744 0.305905 0.075 Uiso 1 1 calc R U . . .
H94B H 1.567961 0.512053 0.381963 0.075 Uiso 1 1 calc R U . . .
H94C H 1.509886 0.592671 0.346278 0.075 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.227(3) . ?
O2 C16 1.230(3) . ?
O3 C25 1.222(3) . ?
O4 C34 1.228(3) . ?
O5 C43 1.220(3) . ?
O6 C52 1.219(4) . ?
N1 C25 1.363(3) . ?
N1 C3 1.436(3) . ?
N1 C8 1.473(3) . ?
N2 C7 1.364(4) . ?
N2 C12 1.439(3) . ?
N2 C17 1.477(4) . ?
N3 C16 1.360(4) . ?
N3 C23 1.443(3) . ?
N3 C26 1.474(3) . ?
N4 C52 1.347(4) . ?
N4 C30 1.443(3) . ?
N4 C35 1.475(3) . ?
N5 C34 1.357(3) . ?
N5 C39 1.438(3) . ?
N5 C44 1.476(3) . ?
N6 C43 1.343(4) . ?
N6 C48 1.444(3) . ?
N6 C53 1.479(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.393(3) . ?
C1 C7 1.507(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.404(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 C55 1.436(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(4) . ?
C10 C15 1.390(3) . ?
C10 C16 1.505(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C59 1.432(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.469(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.392(4) . ?
C19 C20 1.394(3) . ?
C19 C25 1.502(3) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C21 C63 1.432(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.515(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.389(3) . ?
C28 C29 1.389(4) . ?
C28 C34 1.505(3) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(4) . ?
C32 C58 1.429(3) . ?
C33 H33 0.9500 . ?
C35 C36 1.512(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.387(4) . ?
C37 C38 1.398(4) . ?
C37 C43 1.512(4) . ?
C38 C39 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C40 C41 1.400(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(4) . ?
C41 C66 1.429(3) . ?
C42 H42 0.9500 . ?
C44 C45 1.521(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.390(4) . ?
C46 C51 1.392(4) . ?
C46 C52 1.509(4) . ?
C47 C48 1.382(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(4) . ?
C49 C50 1.404(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 C62 1.440(3) . ?
C51 H51 0.9500 . ?
C53 C54 1.508(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.205(4) . ?
C56 C57 1.374(4) . ?
C57 C58 1.205(4) . ?
C59 C60 1.204(4) . ?
C60 C61 1.379(4) . ?
C61 C62 1.197(4) . ?
C63 C64 1.203(4) . ?
C64 C65 1.370(3) . ?
C65 C66 1.206(4) . ?
C67 C68 1.392(4) . ?
C67 C72 1.394(4) . ?
C67 C73 1.498(4) . ?
C68 C69 1.395(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.378(5) . ?
C74 C75 1.388(4) . ?
C74 C80 1.507(5) . ?
C75 C76 1.394(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.387(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.373(5) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.388(6) . ?
C81 C86 1.423(6) . ?
C81 C87 1.474(6) . ?
C82 C83 1.394(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.357(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.377(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.358(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.394(5) . ?
C88 C93 1.396(4) . ?
C88 C94 1.483(5) . ?
C89 C90 1.373(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.364(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.377(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.412(6) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?

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
C25 N1 C3 122.3(2) . . ?
C25 N1 C8 119.2(2) . . ?
C3 N1 C8 117.4(2) . . ?
C7 N2 C12 121.1(2) . . ?
C7 N2 C17 120.5(2) . . ?
C12 N2 C17 118.4(2) . . ?
C16 N3 C23 122.1(2) . . ?
C16 N3 C26 119.3(2) . . ?
C23 N3 C26 117.9(2) . . ?
C52 N4 C30 121.9(2) . . ?
C52 N4 C35 120.7(2) . . ?
C30 N4 C35 117.1(2) . . ?
C34 N5 C39 121.3(2) . . ?
C34 N5 C44 120.2(2) . . ?
C39 N5 C44 117.67(19) . . ?
C43 N6 C48 123.7(2) . . ?
C43 N6 C53 120.0(2) . . ?
C48 N6 C53 116.3(2) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 C7 119.6(2) . . ?
C6 C1 C7 120.3(2) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 N1 120.3(2) . . ?
C2 C3 N1 119.8(2) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 C55 119.8(2) . . ?
C4 C5 C55 120.4(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 N2 123.2(2) . . ?
O1 C7 C1 121.5(2) . . ?
N2 C7 C1 115.2(2) . . ?
N1 C8 C9 112.7(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 C16 120.2(2) . . ?
C15 C10 C16 119.5(2) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 N2 119.3(2) . . ?
C13 C12 N2 119.7(3) . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C59 118.3(2) . . ?
C13 C14 C59 122.1(2) . . ?
C10 C15 C14 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O2 C16 N3 121.8(3) . . ?
O2 C16 C10 120.4(3) . . ?
N3 C16 C10 117.7(2) . . ?
C18 C17 N2 111.3(3) . . ?
C18 C17 H17A 109.4 . . ?
N2 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N2 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 C25 118.4(2) . . ?
C20 C19 C25 121.7(2) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 C63 121.7(2) . . ?
C22 C21 C63 118.3(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 N3 119.5(2) . . ?
C24 C23 N3 120.0(2) . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O3 C25 N1 122.7(2) . . ?
O3 C25 C19 120.2(2) . . ?
N1 C25 C19 116.9(2) . . ?
N3 C26 C27 113.1(2) . . ?
N3 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.0(2) . . ?
C33 C28 C34 122.5(2) . . ?
C29 C28 C34 117.4(2) . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 N4 119.9(2) . . ?
C31 C30 N4 119.3(2) . . ?
C30 C31 C32 119.3(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 C58 120.0(2) . . ?
C33 C32 C58 120.0(2) . . ?
C28 C33 C32 119.7(2) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O4 C34 N5 122.9(2) . . ?
O4 C34 C28 120.8(2) . . ?
N5 C34 C28 116.2(2) . . ?
N4 C35 C36 113.2(2) . . ?
N4 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N4 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.2(2) . . ?
C42 C37 C43 120.1(2) . . ?
C38 C37 C43 119.6(2) . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 N5 120.5(2) . . ?
C40 C39 N5 118.9(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.3(2) . . ?
C42 C41 C66 120.9(2) . . ?
C40 C41 C66 119.6(2) . . ?
C37 C42 C41 120.3(2) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
O5 C43 N6 123.6(3) . . ?
O5 C43 C37 119.6(3) . . ?
N6 C43 C37 116.8(2) . . ?
N5 C44 C45 112.5(2) . . ?
N5 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
N5 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.4(2) . . ?
C47 C46 C52 121.3(2) . . ?
C51 C46 C52 119.2(2) . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 121.2(2) . . ?
C47 C48 N6 119.6(2) . . ?
C49 C48 N6 119.2(2) . . ?
C48 C49 C50 118.8(2) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 C62 118.3(2) . . ?
C49 C50 C62 121.7(2) . . ?
C50 C51 C46 120.6(2) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
O6 C52 N4 122.9(3) . . ?
O6 C52 C46 120.9(3) . . ?
N4 C52 C46 116.2(2) . . ?
N6 C53 C54 112.4(2) . . ?
N6 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
N6 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C5 173.2(3) . . ?
C55 C56 C57 176.9(3) . . ?
C58 C57 C56 177.2(3) . . ?
C57 C58 C32 179.3(3) . . ?
C60 C59 C14 175.3(3) . . ?
C59 C60 C61 177.8(3) . . ?
C62 C61 C60 175.8(3) . . ?
C61 C62 C50 172.3(3) . . ?
C64 C63 C21 173.0(3) . . ?
C63 C64 C65 175.5(3) . . ?
C66 C65 C64 174.7(3) . . ?
C65 C66 C41 173.9(3) . . ?
C68 C67 C72 118.0(3) . . ?
C68 C67 C73 121.0(3) . . ?
C72 C67 C73 121.0(3) . . ?
C67 C68 C69 120.7(3) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 119.8(3) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 119.8(3) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C67 121.4(3) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 119.1(3) . . ?
C79 C74 C80 119.6(3) . . ?
C75 C74 C80 121.3(3) . . ?
C74 C75 C76 120.1(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C78 C77 C76 119.3(3) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C74 120.9(3) . . ?
C78 C79 H79 119.5 . . ?
C74 C79 H79 119.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 115.7(4) . . ?
C82 C81 C87 125.3(5) . . ?
C86 C81 C87 119.0(5) . . ?
C81 C82 C83 122.0(5) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C84 C83 C82 119.7(5) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 120.5(5) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 120.0(5) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 122.1(5) . . ?
C85 C86 H86 119.0 . . ?
C81 C86 H86 119.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 118.3(3) . . ?
C89 C88 C94 120.9(3) . . ?
C93 C88 C94 120.8(3) . . ?
C90 C89 C88 121.8(3) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C91 C90 C89 120.1(4) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.1(3) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 C93 120.5(3) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 H92 119.7 . . ?
C88 C93 C92 119.1(3) . . ?
C88 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
_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 0.5(4) . . . . ?
C7 C1 C2 C3 179.0(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 N1 178.6(2) . . . . ?
C25 N1 C3 C4 -57.5(3) . . . . ?
C8 N1 C3 C4 110.7(3) . . . . ?
C25 N1 C3 C2 123.6(3) . . . . ?
C8 N1 C3 C2 -68.1(3) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
N1 C3 C4 C5 179.7(2) . . . . ?
C3 C4 C5 C6 2.9(4) . . . . ?
C3 C4 C5 C55 -172.8(2) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C55 C5 C6 C1 173.1(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C7 C1 C6 C5 -177.5(2) . . . . ?
C12 N2 C7 O1 172.5(2) . . . . ?
C17 N2 C7 O1 -7.3(4) . . . . ?
C12 N2 C7 C1 -10.6(4) . . . . ?
C17 N2 C7 C1 169.5(3) . . . . ?
C2 C1 C7 O1 89.6(3) . . . . ?
C6 C1 C7 O1 -91.9(3) . . . . ?
C2 C1 C7 N2 -87.2(3) . . . . ?
C6 C1 C7 N2 91.2(3) . . . . ?
C25 N1 C8 C9 85.5(3) . . . . ?
C3 N1 C8 C9 -83.2(3) . . . . ?
C15 C10 C11 C12 -0.7(4) . . . . ?
C16 C10 C11 C12 -176.3(2) . . . . ?
C10 C11 C12 C13 3.4(4) . . . . ?
C10 C11 C12 N2 -175.4(2) . . . . ?
C7 N2 C12 C11 104.0(3) . . . . ?
C17 N2 C12 C11 -76.2(3) . . . . ?
C7 N2 C12 C13 -74.8(3) . . . . ?
C17 N2 C12 C13 105.0(3) . . . . ?
C11 C12 C13 C14 -3.5(4) . . . . ?
N2 C12 C13 C14 175.2(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C12 C13 C14 C59 -178.3(2) . . . . ?
C11 C10 C15 C14 -1.8(4) . . . . ?
C16 C10 C15 C14 173.9(2) . . . . ?
C13 C14 C15 C10 1.6(4) . . . . ?
C59 C14 C15 C10 -179.0(2) . . . . ?
C23 N3 C16 O2 -167.5(2) . . . . ?
C26 N3 C16 O2 2.6(4) . . . . ?
C23 N3 C16 C10 16.2(3) . . . . ?
C26 N3 C16 C10 -173.7(2) . . . . ?
C11 C10 C16 O2 63.1(4) . . . . ?
C15 C10 C16 O2 -112.6(3) . . . . ?
C11 C10 C16 N3 -120.6(3) . . . . ?
C15 C10 C16 N3 63.8(3) . . . . ?
C7 N2 C17 C18 93.6(4) . . . . ?
C12 N2 C17 C18 -86.2(4) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C25 C19 C20 C21 176.4(2) . . . . ?
C19 C20 C21 C22 -3.9(4) . . . . ?
C19 C20 C21 C63 171.9(2) . . . . ?
C20 C21 C22 C23 3.3(4) . . . . ?
C63 C21 C22 C23 -172.6(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C21 C22 C23 N3 -178.4(2) . . . . ?
C16 N3 C23 C22 -108.6(3) . . . . ?
C26 N3 C23 C22 81.1(3) . . . . ?
C16 N3 C23 C24 73.3(3) . . . . ?
C26 N3 C23 C24 -96.9(3) . . . . ?
C22 C23 C24 C19 -2.0(4) . . . . ?
N3 C23 C24 C19 176.1(2) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C25 C19 C24 C23 -173.6(2) . . . . ?
C3 N1 C25 O3 163.5(2) . . . . ?
C8 N1 C25 O3 -4.5(4) . . . . ?
C3 N1 C25 C19 -21.4(3) . . . . ?
C8 N1 C25 C19 170.6(2) . . . . ?
C24 C19 C25 O3 100.6(3) . . . . ?
C20 C19 C25 O3 -74.3(3) . . . . ?
C24 C19 C25 N1 -74.6(3) . . . . ?
C20 C19 C25 N1 110.5(3) . . . . ?
C16 N3 C26 C27 -83.8(3) . . . . ?
C23 N3 C26 C27 86.7(3) . . . . ?
C33 C28 C29 C30 2.7(3) . . . . ?
C34 C28 C29 C30 -174.5(2) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C28 C29 C30 N4 177.6(2) . . . . ?
C52 N4 C30 C29 102.2(3) . . . . ?
C35 N4 C30 C29 -82.7(3) . . . . ?
C52 N4 C30 C31 -79.2(3) . . . . ?
C35 N4 C30 C31 95.8(3) . . . . ?
C29 C30 C31 C32 -2.0(3) . . . . ?
N4 C30 C31 C32 179.5(2) . . . . ?
C30 C31 C32 C33 3.2(3) . . . . ?
C30 C31 C32 C58 -178.2(2) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C34 C28 C33 C32 175.5(2) . . . . ?
C31 C32 C33 C28 -1.4(3) . . . . ?
C58 C32 C33 C28 179.9(2) . . . . ?
C39 N5 C34 O4 168.4(2) . . . . ?
C44 N5 C34 O4 -1.2(3) . . . . ?
C39 N5 C34 C28 -16.1(3) . . . . ?
C44 N5 C34 C28 174.4(2) . . . . ?
C33 C28 C34 O4 -88.8(3) . . . . ?
C29 C28 C34 O4 88.3(3) . . . . ?
C33 C28 C34 N5 95.5(3) . . . . ?
C29 C28 C34 N5 -87.4(3) . . . . ?
C52 N4 C35 C36 -121.0(3) . . . . ?
C30 N4 C35 C36 63.9(3) . . . . ?
C42 C37 C38 C39 1.1(4) . . . . ?
C43 C37 C38 C39 -176.3(2) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C37 C38 C39 N5 -179.1(2) . . . . ?
C34 N5 C39 C38 108.0(3) . . . . ?
C44 N5 C39 C38 -82.2(3) . . . . ?
C34 N5 C39 C40 -71.2(3) . . . . ?
C44 N5 C39 C40 98.7(3) . . . . ?
C38 C39 C40 C41 -2.0(4) . . . . ?
N5 C39 C40 C41 177.2(2) . . . . ?
C39 C40 C41 C42 2.8(4) . . . . ?
C39 C40 C41 C66 -173.2(2) . . . . ?
C38 C37 C42 C41 -0.3(4) . . . . ?
C43 C37 C42 C41 177.2(2) . . . . ?
C40 C41 C42 C37 -1.6(4) . . . . ?
C66 C41 C42 C37 174.3(2) . . . . ?
C48 N6 C43 O5 175.3(3) . . . . ?
C53 N6 C43 O5 -6.9(4) . . . . ?
C48 N6 C43 C37 -5.9(4) . . . . ?
C53 N6 C43 C37 172.0(2) . . . . ?
C42 C37 C43 O5 -89.7(3) . . . . ?
C38 C37 C43 O5 87.8(3) . . . . ?
C42 C37 C43 N6 91.4(3) . . . . ?
C38 C37 C43 N6 -91.1(3) . . . . ?
C34 N5 C44 C45 90.5(3) . . . . ?
C39 N5 C44 C45 -79.5(3) . . . . ?
C51 C46 C47 C48 0.5(4) . . . . ?
C52 C46 C47 C48 -178.5(2) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C46 C47 C48 N6 177.9(2) . . . . ?
C43 N6 C48 C47 100.2(3) . . . . ?
C53 N6 C48 C47 -77.7(3) . . . . ?
C43 N6 C48 C49 -81.9(3) . . . . ?
C53 N6 C48 C49 100.3(3) . . . . ?
C47 C48 C49 C50 -1.7(4) . . . . ?
N6 C48 C49 C50 -179.6(2) . . . . ?
C48 C49 C50 C51 2.8(4) . . . . ?
C48 C49 C50 C62 -173.8(3) . . . . ?
C49 C50 C51 C46 -2.4(4) . . . . ?
C62 C50 C51 C46 174.3(3) . . . . ?
C47 C46 C51 C50 0.7(4) . . . . ?
C52 C46 C51 C50 179.7(2) . . . . ?
C30 N4 C52 O6 174.2(3) . . . . ?
C35 N4 C52 O6 -0.7(5) . . . . ?
C30 N4 C52 C46 -5.2(4) . . . . ?
C35 N4 C52 C46 180.0(2) . . . . ?
C47 C46 C52 O6 86.6(4) . . . . ?
C51 C46 C52 O6 -92.4(4) . . . . ?
C47 C46 C52 N4 -94.1(3) . . . . ?
C51 C46 C52 N4 86.9(3) . . . . ?
C43 N6 C53 C54 119.1(3) . . . . ?
C48 N6 C53 C54 -63.0(4) . . . . ?
C72 C67 C68 C69 0.9(4) . . . . ?
C73 C67 C68 C69 -179.7(3) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C68 C69 C70 C71 -0.6(5) . . . . ?
C69 C70 C71 C72 0.9(5) . . . . ?
C70 C71 C72 C67 -0.3(4) . . . . ?
C68 C67 C72 C71 -0.6(4) . . . . ?
C73 C67 C72 C71 -180.0(3) . . . . ?
C79 C74 C75 C76 -0.4(5) . . . . ?
C80 C74 C75 C76 179.2(3) . . . . ?
C74 C75 C76 C77 0.3(5) . . . . ?
C75 C76 C77 C78 -0.3(5) . . . . ?
C76 C77 C78 C79 0.6(5) . . . . ?
C77 C78 C79 C74 -0.8(5) . . . . ?
C75 C74 C79 C78 0.7(5) . . . . ?
C80 C74 C79 C78 -179.0(3) . . . . ?
C86 C81 C82 C83 1.5(5) . . . . ?
C87 C81 C82 C83 -178.7(4) . . . . ?
C81 C82 C83 C84 -2.5(6) . . . . ?
C82 C83 C84 C85 1.4(7) . . . . ?
C83 C84 C85 C86 0.5(7) . . . . ?
C84 C85 C86 C81 -1.4(6) . . . . ?
C82 C81 C86 C85 0.4(5) . . . . ?
C87 C81 C86 C85 -179.3(4) . . . . ?
C93 C88 C89 C90 2.0(5) . . . . ?
C94 C88 C89 C90 -177.5(3) . . . . ?
C88 C89 C90 C91 -2.2(5) . . . . ?
C89 C90 C91 C92 1.4(5) . . . . ?
C90 C91 C92 C93 -0.4(5) . . . . ?
C89 C88 C93 C92 -0.9(5) . . . . ?
C94 C88 C93 C92 178.5(3) . . . . ?
C91 C92 C93 C88 0.1(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_rsa039_02-1c
_database_code_depnum_ccdc_archive 'CCDC 1992363'
loop_
_audit_author_name
_audit_author_address
'Misaki Okayasu'
;Toho University
Japan
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H51 N6 O6'
_chemical_formula_moiety         'C66 H51 N6 O6'
_chemical_formula_weight         1024.17
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.94016(11)
_cell_length_b                   20.05398(18)
_cell_length_c                   23.6535(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6612.47(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20208
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      72.27
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2148.00
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.984

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            43644
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12030
_reflns_number_gt                10950
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1174
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         12030
_refine_ls_number_parameters     712
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0633P)²+1.1977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.25(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.237 0.173 0.751 415 107 ' '
2 0.263 0.327 0.249 415 106 ' '
3 0.237 0.673 0.749 415 107 ' '
4 -0.263 0.827 0.251 415 106 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.57194(19) 0.2651(2) 0.68806(15) 0.0956(13) Uani 1 1 d . . . . .
O2 O 0.44684(16) 0.35191(11) 0.38944(9) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.96857(15) 0.32085(11) 0.48654(10) 0.0469(5) Uani 1 1 d . . . . .
O4 O 0.53243(15) 0.99071(11) 0.45348(9) 0.0437(5) Uani 1 1 d . . . . .
O5 O 0.5399(2) 0.95730(15) 0.77453(10) 0.0675(7) Uani 1 1 d . . . . .
O6 O 0.99625(18) 0.96185(14) 0.62794(10) 0.0622(7) Uani 1 1 d . . . . .
N1 N 0.48969(18) 0.32111(11) 0.62152(10) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.60695(18) 0.36989(12) 0.39525(10) 0.0388(5) Uani 1 1 d . . . . .
N3 N 0.89182(17) 0.34199(12) 0.56947(10) 0.0389(5) Uani 1 1 d . . . . .
N4 N 0.68297(16) 0.97227(11) 0.48614(10) 0.0360(5) Uani 1 1 d . . . . .
N5 N 0.4876(2) 0.93816(12) 0.68542(11) 0.0461(6) Uani 1 1 d . . . . .
N6 N 0.8977(2) 0.91178(16) 0.68930(11) 0.0534(7) Uani 1 1 d . . . . .
C1 C 0.6546(2) 0.35297(16) 0.64075(12) 0.0408(6) Uani 1 1 d . . . . .
C2 C 0.7315(2) 0.32781(16) 0.61016(12) 0.0414(6) Uani 1 1 d . . . . .
H2 H 0.7303 0.2833 0.5964 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8116(2) 0.36921(15) 0.59984(12) 0.0374(6) Uani 1 1 d . . . . .
C4 C 0.8145(2) 0.43344(15) 0.62058(12) 0.0406(6) Uani 1 1 d . . . . .
H4 H 0.8693 0.4606 0.6142 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7370(2) 0.45840(16) 0.65088(12) 0.0408(6) Uani 1 1 d . . . . .
C6 C 0.6572(2) 0.41794(17) 0.66164(12) 0.0433(7) Uani 1 1 d . . . . .
H6 H 0.6050 0.4347 0.6831 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5690(2) 0.30941(17) 0.65183(13) 0.0462(7) Uani 1 1 d . . . . .
C8 C 0.4041(2) 0.27851(16) 0.62825(14) 0.0452(7) Uani 1 1 d . . . . .
H8A H 0.4106 0.2520 0.6634 0.054 Uiso 1 1 calc R U . . .
H8B H 0.4006 0.2470 0.5961 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3125(2) 0.31831(19) 0.63084(15) 0.0528(8) Uani 1 1 d . . . . .
H9A H 0.2580 0.2880 0.6353 0.063 Uiso 1 1 calc R U . . .
H9B H 0.3150 0.3490 0.6631 0.063 Uiso 1 1 calc R U . . .
H9C H 0.3050 0.3439 0.5958 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4902(2) 0.36919(13) 0.57600(12) 0.0365(6) Uani 1 1 d . . . . .
C11 C 0.4786(2) 0.43620(14) 0.58805(12) 0.0356(6) Uani 1 1 d . . . . .
H11 H 0.4663 0.4503 0.6257 0.043 Uiso 1 1 calc R U . . .
C12 C 0.48500(19) 0.48333(13) 0.54401(12) 0.0348(6) Uani 1 1 d . . . . .
C13 C 0.49716(18) 0.46147(13) 0.48847(12) 0.0336(6) Uani 1 1 d . . . . .
H13 H 0.4993 0.4929 0.4584 0.040 Uiso 1 1 calc R U . . .
C14 C 0.50612(19) 0.39356(13) 0.47709(12) 0.0341(6) Uani 1 1 d . . . . .
C15 C 0.5035(2) 0.34710(14) 0.52115(12) 0.0365(6) Uani 1 1 d . . . . .
H15 H 0.5109 0.3009 0.5135 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5171(2) 0.37089(13) 0.41699(12) 0.0384(6) Uani 1 1 d . . . . .
C17 C 0.6217(2) 0.34782(16) 0.33612(12) 0.0440(7) Uani 1 1 d . . . . .
H17A H 0.5792 0.3094 0.3282 0.053 Uiso 1 1 calc R U . . .
H17B H 0.6889 0.3327 0.3314 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6012(3) 0.40251(19) 0.29416(15) 0.0596(9) Uani 1 1 d . . . . .
H18A H 0.6118 0.3858 0.2557 0.072 Uiso 1 1 calc R U . . .
H18B H 0.5344 0.4170 0.2981 0.072 Uiso 1 1 calc R U . . .
H18C H 0.6440 0.4403 0.3014 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6870(2) 0.39899(14) 0.42460(11) 0.0357(6) Uani 1 1 d . . . . .
C20 C 0.6953(2) 0.46817(14) 0.42597(11) 0.0351(6) Uani 1 1 d . . . . .
H20 H 0.6512 0.4952 0.4057 0.042 Uiso 1 1 calc R U . . .
C21 C 0.76960(19) 0.49767(14) 0.45759(11) 0.0337(6) Uani 1 1 d . . . . .
C22 C 0.83652(19) 0.45682(14) 0.48447(12) 0.0353(6) Uani 1 1 d . . . . .
H22 H 0.8887 0.4763 0.5044 0.042 Uiso 1 1 calc R U . . .
C23 C 0.82735(19) 0.38777(14) 0.48229(11) 0.0344(6) Uani 1 1 d . . . . .
C24 C 0.7518(2) 0.35843(15) 0.45252(11) 0.0368(6) Uani 1 1 d . . . . .
H24 H 0.7451 0.3113 0.4515 0.044 Uiso 1 1 calc R U . . .
C25 C 0.90080(19) 0.34705(14) 0.51282(12) 0.0362(6) Uani 1 1 d . . . . .
C26 C 0.9644(2) 0.30638(16) 0.60266(14) 0.0451(7) Uani 1 1 d . . . . .
H26A H 0.9920 0.2701 0.5794 0.054 Uiso 1 1 calc R U . . .
H26B H 0.9334 0.2858 0.6360 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0430(3) 0.3515(2) 0.6220(2) 0.0755(12) Uani 1 1 d . . . . .
H27A H 1.0899 0.3258 0.6439 0.091 Uiso 1 1 calc R U . . .
H27B H 1.0748 0.3712 0.5891 0.091 Uiso 1 1 calc R U . . .
H27C H 1.0161 0.3869 0.6457 0.091 Uiso 1 1 calc R U . . .
C28 C 0.7334(2) 0.52660(17) 0.67025(13) 0.0456(7) Uani 1 1 d . . . . .
C29 C 0.7239(2) 0.58298(18) 0.68480(13) 0.0481(7) Uani 1 1 d . . . . .
C30 C 0.7158(2) 0.64979(18) 0.69924(12) 0.0449(7) Uani 1 1 d . . . . .
C31 C 0.7130(2) 0.70840(18) 0.70937(13) 0.0451(7) Uani 1 1 d . . . . .
C32 C 0.4820(2) 0.55295(14) 0.55439(12) 0.0358(6) Uani 1 1 d . . . . .
C33 C 0.4836(2) 0.61343(14) 0.55849(12) 0.0375(6) Uani 1 1 d . . . . .
C34 C 0.4873(2) 0.68096(14) 0.56234(12) 0.0383(6) Uani 1 1 d . . . . .
C35 C 0.4900(2) 0.74154(14) 0.56455(12) 0.0379(6) Uani 1 1 d . . . . .
C36 C 0.77475(19) 0.56719(15) 0.46641(12) 0.0365(6) Uani 1 1 d . . . . .
C37 C 0.78196(19) 0.62524(14) 0.48105(12) 0.0361(6) Uani 1 1 d . . . . .
C38 C 0.7911(2) 0.69004(15) 0.49856(12) 0.0388(6) Uani 1 1 d . . . . .
C39 C 0.80063(19) 0.74716(14) 0.51403(12) 0.0356(6) Uani 1 1 d . . . . .
C40 C 0.7252(3) 0.91833(17) 0.70786(12) 0.0475(7) Uani 1 1 d . . . . .
H40 H 0.7288 0.9656 0.7057 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6367(2) 0.88684(15) 0.71786(11) 0.0400(6) Uani 1 1 d . . . . .
C42 C 0.6326(2) 0.81727(15) 0.72135(11) 0.0392(6) Uani 1 1 d . . . . .
H42 H 0.5734 0.7957 0.7292 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7153(2) 0.77973(16) 0.71334(12) 0.0413(7) Uani 1 1 d . . . . .
C44 C 0.8037(2) 0.81101(17) 0.70496(11) 0.0423(7) Uani 1 1 d . . . . .
H44 H 0.8607 0.7853 0.7019 0.051 Uiso 1 1 calc R U . . .
C45 C 0.8075(2) 0.87979(17) 0.70113(12) 0.0439(7) Uani 1 1 d . . . . .
C46 C 0.9631(3) 0.9272(2) 0.73607(16) 0.0663(11) Uani 1 1 d . . . . .
H46A H 0.9263 0.9276 0.7719 0.080 Uiso 1 1 calc R U . A 1
H46B H 0.9900 0.9723 0.7303 0.080 Uiso 1 1 calc R U . A 1
C47 C 1.0479(6) 0.8760(5) 0.7416(3) 0.068(2) Uani 0.5 1 d . . P B 1
H47A H 1.0890 0.8888 0.7734 0.081 Uiso 1 1 calc R U . B 1
H47B H 1.0219 0.8312 0.7482 0.081 Uiso 1 1 calc R U . B 1
H47C H 1.0856 0.8760 0.7066 0.081 Uiso 1 1 calc R U . B 1
C48 C 0.9234(2) 0.92942(16) 0.63668(13) 0.0427(7) Uani 1 1 d . . . . .
C49 C 0.86051(19) 0.90519(14) 0.58958(11) 0.0346(6) Uani 1 1 d . . . . .
C50 C 0.86172(19) 0.83825(14) 0.57450(12) 0.0345(6) Uani 1 1 d . . . . .
H50 H 0.9011 0.8078 0.5947 0.041 Uiso 1 1 calc R U . . .
C51 C 0.80501(19) 0.81552(14) 0.52962(11) 0.0336(6) Uani 1 1 d . . . . .
C52 C 0.74908(18) 0.86115(13) 0.49942(11) 0.0330(6) Uani 1 1 d . . . . .
H52 H 0.7130 0.8467 0.4676 0.040 Uiso 1 1 calc R U . . .
C53 C 0.74634(18) 0.92750(13) 0.51599(11) 0.0331(5) Uani 1 1 d . . . . .
C54 C 0.80220(19) 0.95027(14) 0.56067(12) 0.0354(6) Uani 1 1 d . . . . .
H54 H 0.8007 0.9959 0.5714 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7249(2) 1.01948(17) 0.44572(15) 0.0486(8) Uani 1 1 d . . . . .
H55A H 0.7854 1.0374 0.4615 0.058 Uiso 1 1 calc R U . . .
H55B H 0.6802 1.0573 0.4404 0.058 Uiso 1 1 calc R U . . .
C56 C 0.7452(3) 0.9880(2) 0.38941(16) 0.0657(10) Uani 1 1 d . . . . .
H56A H 0.7731 1.0213 0.3639 0.079 Uiso 1 1 calc R U . . .
H56B H 0.7905 0.9511 0.3944 0.079 Uiso 1 1 calc R U . . .
H56C H 0.6853 0.9710 0.3732 0.079 Uiso 1 1 calc R U . . .
C57 C 0.58696(19) 0.96216(13) 0.48684(12) 0.0341(6) Uani 1 1 d . . . . .
C58 C 0.54895(18) 0.91849(13) 0.53354(11) 0.0326(5) Uani 1 1 d . . . . .
C59 C 0.53007(18) 0.85115(14) 0.52459(11) 0.0335(5) Uani 1 1 d . . . . .
H59 H 0.5382 0.8320 0.4882 0.040 Uiso 1 1 calc R U . . .
C60 C 0.49867(19) 0.81178(13) 0.57040(11) 0.0346(6) Uani 1 1 d . . . . .
C61 C 0.4818(2) 0.84137(14) 0.62260(12) 0.0396(6) Uani 1 1 d . . . . .
H61 H 0.4562 0.8157 0.6528 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5022(2) 0.90784(15) 0.63044(12) 0.0394(6) Uani 1 1 d . . . . .
C63 C 0.5367(2) 0.94726(14) 0.58647(12) 0.0362(6) Uani 1 1 d . . . . .
H63 H 0.5517 0.9929 0.5926 0.043 Uiso 1 1 calc R U . . .
C64 C 0.4021(3) 0.97983(18) 0.69149(15) 0.0563(9) Uani 1 1 d . . . . .
H64A H 0.3997 1.0124 0.6601 0.068 Uiso 1 1 calc R U . . .
H64B H 0.4061 1.0050 0.7274 0.068 Uiso 1 1 calc R U . . .
C65 C 0.3111(3) 0.9383(2) 0.69119(16) 0.0724(12) Uani 1 1 d . . . . .
H65A H 0.2554 0.9677 0.6953 0.087 Uiso 1 1 calc R U . . .
H65B H 0.3065 0.9139 0.6554 0.087 Uiso 1 1 calc R U . . .
H65C H 0.3128 0.9065 0.7227 0.087 Uiso 1 1 calc R U . . .
C66 C 0.5500(2) 0.92970(15) 0.72786(13) 0.0441(7) Uani 1 1 d . . . . .
C90 C 0.9188(8) 0.9778(6) 0.7601(9) 0.157(8) Uani 0.5 1 d . . P B 2
H66 H 0.9560 0.9931 0.7927 0.236 Uiso 1 1 calc R U . B 2
H67 H 0.9124 1.0142 0.7327 0.236 Uiso 1 1 calc R U . B 2
H68 H 0.8549 0.9636 0.7726 0.236 Uiso 1 1 calc R U . B 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.235(4) . ?
O2 C16 1.236(3) . ?
O3 C25 1.247(4) . ?
O4 C57 1.236(3) . ?
O5 C66 1.243(4) . ?
O6 C48 1.224(4) . ?
N1 C7 1.338(4) . ?
N1 C10 1.445(4) . ?
N1 C8 1.476(4) . ?
N2 C16 1.354(4) . ?
N2 C19 1.438(4) . ?
N2 C17 1.481(4) . ?
N3 C25 1.350(4) . ?
N3 C3 1.437(4) . ?
N3 C26 1.466(4) . ?
N4 C57 1.354(4) . ?
N4 C53 1.444(3) . ?
N4 C55 1.467(4) . ?
N5 C66 1.338(4) . ?
N5 C62 1.450(4) . ?
N5 C64 1.463(4) . ?
N6 C48 1.343(4) . ?
N6 C45 1.438(4) . ?
N6 C46 1.467(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.394(5) . ?
C1 C7 1.502(4) . ?
C2 C3 1.413(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(5) . ?
C5 C28 1.443(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.507(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.383(4) . ?
C10 C15 1.384(4) . ?
C11 C12 1.409(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 C32 1.418(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(4) . ?
C14 C16 1.500(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.506(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.383(4) . ?
C19 C20 1.393(4) . ?
C20 C21 1.408(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C36 1.412(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 C25 1.496(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.493(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.189(5) . ?
C29 C30 1.387(5) . ?
C30 C31 1.200(5) . ?
C31 C43 1.434(5) . ?
C32 C33 1.217(4) . ?
C33 C34 1.358(4) . ?
C34 C35 1.216(4) . ?
C35 C60 1.421(4) . ?
C36 C37 1.219(4) . ?
C37 C38 1.370(4) . ?
C38 C39 1.210(4) . ?
C39 C51 1.421(4) . ?
C40 C45 1.393(5) . ?
C40 C41 1.406(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(4) . ?
C41 C66 1.502(5) . ?
C42 C43 1.390(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(4) . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C46 C90 1.317(16) . ?
C46 C47 1.570(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.498(4) . ?
C49 C50 1.389(4) . ?
C49 C54 1.395(4) . ?
C50 C51 1.400(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(4) . ?
C52 C53 1.388(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.501(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.506(4) . ?
C58 C63 1.389(4) . ?
C58 C59 1.392(4) . ?
C59 C60 1.410(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(4) . ?
C61 C62 1.375(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.517(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C90 H66 0.9800 . ?
C90 H67 0.9800 . ?
C90 H68 0.9800 . ?

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
C7 N1 C10 120.8(2) . . ?
C7 N1 C8 120.5(2) . . ?
C10 N1 C8 118.1(2) . . ?
C16 N2 C19 121.9(2) . . ?
C16 N2 C17 119.4(2) . . ?
C19 N2 C17 118.0(2) . . ?
C25 N3 C3 122.7(2) . . ?
C25 N3 C26 120.3(2) . . ?
C3 N3 C26 117.0(2) . . ?
C57 N4 C53 120.4(2) . . ?
C57 N4 C55 119.9(2) . . ?
C53 N4 C55 118.4(2) . . ?
C66 N5 C62 121.9(3) . . ?
C66 N5 C64 121.9(3) . . ?
C62 N5 C64 116.2(3) . . ?
C48 N6 C45 122.1(3) . . ?
C48 N6 C46 118.5(3) . . ?
C45 N6 C46 119.4(3) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 C7 119.5(3) . . ?
C6 C1 C7 120.2(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 N3 120.7(3) . . ?
C2 C3 N3 118.6(3) . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C28 122.2(3) . . ?
C6 C5 C28 117.6(3) . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 N1 121.7(3) . . ?
O1 C7 C1 120.8(3) . . ?
N1 C7 C1 117.4(3) . . ?
N1 C8 C9 112.5(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.3(3) . . ?
C11 C10 N1 119.6(3) . . ?
C15 C10 N1 119.0(2) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 C32 118.4(2) . . ?
C11 C12 C32 122.0(3) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 C16 119.2(2) . . ?
C15 C14 C16 120.5(2) . . ?
C10 C15 C14 119.3(3) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O2 C16 N2 121.9(3) . . ?
O2 C16 C14 120.8(3) . . ?
N2 C16 C14 117.3(2) . . ?
N2 C17 C18 112.2(3) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.4(3) . . ?
C24 C19 N2 119.9(3) . . ?
C20 C19 N2 118.7(3) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 C36 118.6(3) . . ?
C20 C21 C36 122.1(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 C25 117.6(2) . . ?
C24 C23 C25 122.0(2) . . ?
C19 C24 C23 119.0(3) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O3 C25 N3 122.2(3) . . ?
O3 C25 C23 120.5(3) . . ?
N3 C25 C23 117.2(2) . . ?
N3 C26 C27 112.1(3) . . ?
N3 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C5 175.4(3) . . ?
C28 C29 C30 176.9(4) . . ?
C31 C30 C29 176.1(3) . . ?
C30 C31 C43 171.6(3) . . ?
C33 C32 C12 173.9(3) . . ?
C32 C33 C34 178.7(3) . . ?
C35 C34 C33 178.6(3) . . ?
C34 C35 C60 175.6(3) . . ?
C37 C36 C21 171.8(3) . . ?
C36 C37 C38 178.7(3) . . ?
C39 C38 C37 179.0(3) . . ?
C38 C39 C51 175.3(3) . . ?
C45 C40 C41 119.6(3) . . ?
C45 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 C66 121.9(3) . . ?
C40 C41 C66 118.4(3) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 C31 122.1(3) . . ?
C44 C43 C31 117.3(3) . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 N6 119.4(3) . . ?
C40 C45 N6 119.7(3) . . ?
C90 C46 N6 101.3(8) . . ?
N6 C46 C47 113.2(4) . . ?
N6 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
N6 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 N6 121.2(3) . . ?
O6 C48 C49 122.2(3) . . ?
N6 C48 C49 116.6(3) . . ?
C50 C49 C54 120.5(3) . . ?
C50 C49 C48 119.8(3) . . ?
C54 C49 C48 119.7(3) . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 119.3(2) . . ?
C52 C51 C39 118.3(2) . . ?
C50 C51 C39 122.4(2) . . ?
C53 C52 C51 119.9(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.9(2) . . ?
C52 C53 N4 118.4(2) . . ?
C54 C53 N4 120.7(2) . . ?
C53 C54 C49 119.1(3) . . ?
C53 C54 H54 120.4 . . ?
C49 C54 H54 120.4 . . ?
N4 C55 C56 112.5(3) . . ?
N4 C55 H55A 109.1 . . ?
C56 C55 H55A 109.1 . . ?
N4 C55 H55B 109.1 . . ?
C56 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 N4 122.1(3) . . ?
O4 C57 C58 121.4(2) . . ?
N4 C57 C58 116.4(2) . . ?
C63 C58 C59 121.1(3) . . ?
C63 C58 C57 117.6(2) . . ?
C59 C58 C57 121.3(2) . . ?
C58 C59 C60 119.0(2) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 C35 119.7(3) . . ?
C59 C60 C35 120.4(3) . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 121.4(3) . . ?
C61 C62 N5 119.9(3) . . ?
C63 C62 N5 118.7(3) . . ?
C58 C63 C62 118.7(3) . . ?
C58 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
N5 C64 C65 111.6(3) . . ?
N5 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
N5 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O5 C66 N5 122.5(3) . . ?
O5 C66 C41 119.0(3) . . ?
N5 C66 C41 118.5(2) . . ?
C46 C90 H66 109.5 . . ?
C46 C90 H67 109.5 . . ?
H66 C90 H67 109.5 . . ?
C46 C90 H68 109.5 . . ?
H66 C90 H68 109.5 . . ?
H67 C90 H68 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
_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 -0.9(4) . . . . ?
C7 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 N3 178.3(2) . . . . ?
C25 N3 C3 C4 -90.4(3) . . . . ?
C26 N3 C3 C4 91.0(3) . . . . ?
C25 N3 C3 C2 92.4(3) . . . . ?
C26 N3 C3 C2 -86.3(3) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
N3 C3 C4 C5 -178.6(3) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C3 C4 C5 C28 -175.7(3) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C7 C1 C6 C5 -179.6(3) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C28 C5 C6 C1 176.0(3) . . . . ?
C10 N1 C7 O1 -174.6(4) . . . . ?
C8 N1 C7 O1 -3.5(5) . . . . ?
C10 N1 C7 C1 6.2(4) . . . . ?
C8 N1 C7 C1 177.3(3) . . . . ?
C2 C1 C7 O1 76.2(5) . . . . ?
C6 C1 C7 O1 -103.1(4) . . . . ?
C2 C1 C7 N1 -104.6(3) . . . . ?
C6 C1 C7 N1 76.1(4) . . . . ?
C7 N1 C8 C9 136.4(3) . . . . ?
C10 N1 C8 C9 -52.3(4) . . . . ?
C7 N1 C10 C11 -82.6(4) . . . . ?
C8 N1 C10 C11 106.1(3) . . . . ?
C7 N1 C10 C15 96.6(3) . . . . ?
C8 N1 C10 C15 -74.7(4) . . . . ?
C15 C10 C11 C12 -3.1(4) . . . . ?
N1 C10 C11 C12 176.1(2) . . . . ?
C10 C11 C12 C13 3.9(4) . . . . ?
C10 C11 C12 C32 -174.5(3) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C32 C12 C13 C14 176.2(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C12 C13 C14 C16 178.7(2) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
N1 C10 C15 C14 -178.7(2) . . . . ?
C13 C14 C15 C10 1.2(4) . . . . ?
C16 C14 C15 C10 -177.9(3) . . . . ?
C19 N2 C16 O2 172.7(3) . . . . ?
C17 N2 C16 O2 2.3(4) . . . . ?
C19 N2 C16 C14 -9.7(4) . . . . ?
C17 N2 C16 C14 179.9(2) . . . . ?
C13 C14 C16 O2 -96.2(3) . . . . ?
C15 C14 C16 O2 82.8(4) . . . . ?
C13 C14 C16 N2 86.1(3) . . . . ?
C15 C14 C16 N2 -94.8(3) . . . . ?
C16 N2 C17 C18 81.3(4) . . . . ?
C19 N2 C17 C18 -89.5(3) . . . . ?
C16 N2 C19 C24 103.2(3) . . . . ?
C17 N2 C19 C24 -86.3(3) . . . . ?
C16 N2 C19 C20 -74.4(4) . . . . ?
C17 N2 C19 C20 96.2(3) . . . . ?
C24 C19 C20 C21 -1.7(4) . . . . ?
N2 C19 C20 C21 175.8(2) . . . . ?
C19 C20 C21 C22 3.4(4) . . . . ?
C19 C20 C21 C36 -171.9(3) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
C36 C21 C22 C23 172.5(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C23 C25 -179.1(2) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
N2 C19 C24 C23 -177.9(2) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C25 C23 C24 C19 -179.2(3) . . . . ?
C3 N3 C25 O3 -176.9(3) . . . . ?
C26 N3 C25 O3 1.7(4) . . . . ?
C3 N3 C25 C23 5.2(4) . . . . ?
C26 N3 C25 C23 -176.2(3) . . . . ?
C22 C23 C25 O3 -100.0(3) . . . . ?
C24 C23 C25 O3 80.0(4) . . . . ?
C22 C23 C25 N3 77.9(3) . . . . ?
C24 C23 C25 N3 -102.0(3) . . . . ?
C25 N3 C26 C27 90.1(4) . . . . ?
C3 N3 C26 C27 -91.2(4) . . . . ?
C45 C40 C41 C42 0.5(4) . . . . ?
C45 C40 C41 C66 177.0(3) . . . . ?
C40 C41 C42 C43 -1.8(4) . . . . ?
C66 C41 C42 C43 -178.2(3) . . . . ?
C41 C42 C43 C44 3.6(4) . . . . ?
C41 C42 C43 C31 -172.0(3) . . . . ?
C42 C43 C44 C45 -4.0(4) . . . . ?
C31 C43 C44 C45 171.7(3) . . . . ?
C43 C44 C45 C40 2.7(4) . . . . ?
C43 C44 C45 N6 -176.5(3) . . . . ?
C41 C40 C45 C44 -1.0(4) . . . . ?
C41 C40 C45 N6 178.2(3) . . . . ?
C48 N6 C45 C44 95.7(4) . . . . ?
C46 N6 C45 C44 -85.7(4) . . . . ?
C48 N6 C45 C40 -83.5(4) . . . . ?
C46 N6 C45 C40 95.1(4) . . . . ?
C48 N6 C46 C90 105.4(7) . . . . ?
C45 N6 C46 C90 -73.3(7) . . . . ?
C48 N6 C46 C47 -80.1(5) . . . . ?
C45 N6 C46 C47 101.3(5) . . . . ?
C45 N6 C48 O6 173.4(3) . . . . ?
C46 N6 C48 O6 -5.2(6) . . . . ?
C45 N6 C48 C49 -8.9(5) . . . . ?
C46 N6 C48 C49 172.5(3) . . . . ?
O6 C48 C49 C50 105.4(4) . . . . ?
N6 C48 C49 C50 -72.3(4) . . . . ?
O6 C48 C49 C54 -73.7(4) . . . . ?
N6 C48 C49 C54 108.6(3) . . . . ?
C54 C49 C50 C51 0.7(4) . . . . ?
C48 C49 C50 C51 -178.4(2) . . . . ?
C49 C50 C51 C52 1.5(4) . . . . ?
C49 C50 C51 C39 -177.3(3) . . . . ?
C50 C51 C52 C53 -3.4(4) . . . . ?
C39 C51 C52 C53 175.5(2) . . . . ?
C51 C52 C53 C54 3.2(4) . . . . ?
C51 C52 C53 N4 -176.0(2) . . . . ?
C57 N4 C53 C52 62.3(4) . . . . ?
C55 N4 C53 C52 -104.8(3) . . . . ?
C57 N4 C53 C54 -116.9(3) . . . . ?
C55 N4 C53 C54 76.0(3) . . . . ?
C52 C53 C54 C49 -1.0(4) . . . . ?
N4 C53 C54 C49 178.2(2) . . . . ?
C50 C49 C54 C53 -0.9(4) . . . . ?
C48 C49 C54 C53 178.1(2) . . . . ?
C57 N4 C55 C56 -86.0(4) . . . . ?
C53 N4 C55 C56 81.2(3) . . . . ?
C53 N4 C57 O4 -165.5(3) . . . . ?
C55 N4 C57 O4 1.4(4) . . . . ?
C53 N4 C57 C58 19.3(4) . . . . ?
C55 N4 C57 C58 -173.8(3) . . . . ?
O4 C57 C58 C63 -95.0(3) . . . . ?
N4 C57 C58 C63 80.2(3) . . . . ?
O4 C57 C58 C59 87.3(3) . . . . ?
N4 C57 C58 C59 -97.5(3) . . . . ?
C63 C58 C59 C60 -0.4(4) . . . . ?
C57 C58 C59 C60 177.2(2) . . . . ?
C58 C59 C60 C61 3.7(4) . . . . ?
C58 C59 C60 C35 -172.3(3) . . . . ?
C59 C60 C61 C62 -4.6(4) . . . . ?
C35 C60 C61 C62 171.5(3) . . . . ?
C60 C61 C62 C63 2.1(4) . . . . ?
C60 C61 C62 N5 -177.9(3) . . . . ?
C66 N5 C62 C61 78.1(4) . . . . ?
C64 N5 C62 C61 -103.2(3) . . . . ?
C66 N5 C62 C63 -101.9(3) . . . . ?
C64 N5 C62 C63 76.7(4) . . . . ?
C59 C58 C63 C62 -2.0(4) . . . . ?
C57 C58 C63 C62 -179.7(2) . . . . ?
C61 C62 C63 C58 1.1(4) . . . . ?
N5 C62 C63 C58 -178.8(3) . . . . ?
C66 N5 C64 C65 -111.0(4) . . . . ?
C62 N5 C64 C65 70.4(3) . . . . ?
C62 N5 C66 O5 177.5(3) . . . . ?
C64 N5 C66 O5 -1.1(5) . . . . ?
C62 N5 C66 C41 -0.6(4) . . . . ?
C64 N5 C66 C41 -179.2(3) . . . . ?
C42 C41 C66 O5 100.1(4) . . . . ?
C40 C41 C66 O5 -76.3(4) . . . . ?
C42 C41 C66 N5 -81.7(4) . . . . ?
C40 C41 C66 N5 101.9(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_rsa039_08racemic_TL-EA
_database_code_depnum_ccdc_archive 'CCDC 1992336'
loop_
_audit_author_name
_audit_author_address
'Shoko Kikkawa'
;Toho University
Japan
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C87 H72 N6 O6'
_chemical_formula_moiety         'C87 H72 N6 O6'
_chemical_formula_weight         1297.56
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.62470(10)
_cell_length_b                   16.17640(10)
_cell_length_c                   27.9001(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4931(7)
_cell_angle_gamma                90.0000
_cell_volume                     6991.57(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38338
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      72.98
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736.00
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            91416
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12754
_reflns_number_gt                10916
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1195
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12754
_refine_ls_number_parameters     916
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0610P)²+3.0399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.08151(8) 0.43817(7) 0.04011(4) 0.0359(3) Uani 1 1 d . . . . .
O2 O -0.01430(9) 0.00126(8) 0.13264(5) 0.0494(3) Uani 1 1 d . . . . .
O3 O -0.19081(8) 0.38702(9) 0.24045(5) 0.0490(3) Uani 1 1 d . . . . .
O4 O 0.74233(7) 0.03225(7) 0.36686(4) 0.0367(3) Uani 1 1 d . . . . .
O5 O 0.72751(11) 0.47900(13) 0.43414(8) 0.0962(7) Uani 1 1 d . . . . .
O6 O 0.53537(10) 0.20284(9) 0.57851(4) 0.0526(3) Uani 1 1 d . . . . .
N1 N 0.04431(9) 0.11417(8) 0.10129(5) 0.0317(3) Uani 1 1 d . . . . .
N2 N -0.12716(8) 0.26122(9) 0.24363(5) 0.0354(3) Uani 1 1 d . . . . .
N3 N 0.03181(8) 0.46571(8) 0.11132(4) 0.0288(3) Uani 1 1 d . . . . .
N4 N 0.71729(9) 0.37983(8) 0.37774(5) 0.0330(3) Uani 1 1 d . . . . .
N5 N 0.50393(11) 0.31500(9) 0.53102(5) 0.0429(4) Uani 1 1 d . . . . .
N6 N 0.65798(9) 0.05480(8) 0.42558(5) 0.0351(3) Uani 1 1 d . . . . .
C1 C 0.07309(10) 0.41803(9) 0.08170(5) 0.0279(3) Uani 1 1 d . . . . .
C2 C 0.10821(10) 0.33659(9) 0.10183(5) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.19218(10) 0.33249(9) 0.12517(5) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.2258 0.3814 0.1303 0.035 Uiso 1 1 calc R U . . .
C4 C 0.22713(10) 0.25612(9) 0.14112(6) 0.0312(3) Uani 1 1 d . . . . .
C5 C 0.17741(10) 0.18426(9) 0.13269(6) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.2015 0.1320 0.1423 0.038 Uiso 1 1 calc R U . . .
C6 C 0.09315(10) 0.18945(9) 0.11035(5) 0.0296(3) Uani 1 1 d . . . . .
C7 C 0.05796(10) 0.26519(9) 0.09482(5) 0.0290(3) Uani 1 1 d . . . . .
H7 H 0.0001 0.2684 0.0795 0.035 Uiso 1 1 calc R U . . .
C8 C 0.01277(10) 0.07235(10) 0.13720(6) 0.0323(3) Uani 1 1 d . . . . .
C9 C 0.01214(10) 0.11641(9) 0.18458(6) 0.0316(3) Uani 1 1 d . . . . .
C10 C 0.07343(10) 0.09557(10) 0.22325(6) 0.0344(4) Uani 1 1 d . . . . .
H10 H 0.1160 0.0551 0.2193 0.041 Uiso 1 1 calc R U . . .
C11 C 0.07277(10) 0.13409(10) 0.26811(6) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.00611(10) 0.18956(10) 0.27430(6) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.0036 0.2143 0.3050 0.042 Uiso 1 1 calc R U . . .
C13 C -0.05600(10) 0.20838(10) 0.23587(6) 0.0334(3) Uani 1 1 d . . . . .
C14 C -0.05253(10) 0.17343(10) 0.19059(6) 0.0332(3) Uani 1 1 d . . . . .
H14 H -0.0939 0.1883 0.1640 0.040 Uiso 1 1 calc R U . . .
C15 C -0.12792(10) 0.34415(11) 0.23586(6) 0.0336(4) Uani 1 1 d . . . . .
C16 C -0.04670(10) 0.38241(9) 0.22187(6) 0.0303(3) Uani 1 1 d . . . . .
C17 C 0.02415(10) 0.39549(10) 0.25632(6) 0.0334(3) Uani 1 1 d . . . . .
H17 H 0.0221 0.3795 0.2889 0.040 Uiso 1 1 calc R U . . .
C18 C 0.09874(10) 0.43226(10) 0.24324(6) 0.0325(3) Uani 1 1 d . . . . .
C19 C 0.10070(10) 0.45789(9) 0.19539(6) 0.0303(3) Uani 1 1 d . . . . .
H19 H 0.1504 0.4846 0.1864 0.036 Uiso 1 1 calc R U . . .
C20 C 0.02948(10) 0.44399(9) 0.16128(5) 0.0284(3) Uani 1 1 d . . . . .
C21 C -0.04467(10) 0.40697(9) 0.17423(6) 0.0293(3) Uani 1 1 d . . . . .
H21 H -0.0935 0.3986 0.1507 0.035 Uiso 1 1 calc R U . . .
C22 C 0.05233(12) 0.07199(10) 0.05523(6) 0.0392(4) Uani 1 1 d . . . . .
H22A H 0.0263 0.0163 0.0557 0.047 Uiso 1 1 calc R U . . .
H22B H 0.1143 0.0650 0.0520 0.047 Uiso 1 1 calc R U . . .
C23 C 0.00906(12) 0.11876(12) 0.01209(6) 0.0426(4) Uani 1 1 d . . . . .
H23A H 0.0339 0.1744 0.0117 0.051 Uiso 1 1 calc R U . . .
H23B H -0.0530 0.1229 0.0141 0.051 Uiso 1 1 calc R U . . .
H23C H 0.0181 0.0895 -0.0176 0.051 Uiso 1 1 calc R U . . .
C24 C -0.20405(11) 0.21960(12) 0.25842(7) 0.0422(4) Uani 1 1 d . . . . .
H24A H -0.2399 0.2611 0.2726 0.051 Uiso 1 1 calc R U . . .
H24B H -0.1849 0.1784 0.2838 0.051 Uiso 1 1 calc R U . . .
C25 C -0.25810(13) 0.17707(14) 0.21731(8) 0.0552(5) Uani 1 1 d . . . . .
H25A H -0.3072 0.1498 0.2293 0.066 Uiso 1 1 calc R U . . .
H25B H -0.2231 0.1357 0.2031 0.066 Uiso 1 1 calc R U . . .
H25C H -0.2794 0.2179 0.1926 0.066 Uiso 1 1 calc R U . . .
C26 C -0.00569(11) 0.54530(10) 0.09352(6) 0.0328(3) Uani 1 1 d . . . . .
H26A H -0.0581 0.5564 0.1089 0.039 Uiso 1 1 calc R U . . .
H26B H -0.0232 0.5415 0.0582 0.039 Uiso 1 1 calc R U . . .
C27 C 0.05695(12) 0.61637(10) 0.10405(7) 0.0405(4) Uani 1 1 d . . . . .
H27A H 0.0738 0.6209 0.1390 0.049 Uiso 1 1 calc R U . . .
H27B H 0.0292 0.6679 0.0918 0.049 Uiso 1 1 calc R U . . .
H27C H 0.1083 0.6063 0.0881 0.049 Uiso 1 1 calc R U . . .
C28 C 0.68969(10) 0.07508(9) 0.38442(6) 0.0295(3) Uani 1 1 d . . . . .
C29 C 0.66127(10) 0.15691(9) 0.36175(6) 0.0282(3) Uani 1 1 d . . . . .
C30 C 0.60292(10) 0.15907(9) 0.32009(6) 0.0312(3) Uani 1 1 d . . . . .
H30 H 0.5782 0.1091 0.3068 0.037 Uiso 1 1 calc R U . . .
C31 C 0.57999(10) 0.23450(9) 0.29743(6) 0.0310(3) Uani 1 1 d . . . . .
C32 C 0.61967(10) 0.30746(9) 0.31612(6) 0.0305(3) Uani 1 1 d . . . . .
H32 H 0.6073 0.3585 0.2999 0.037 Uiso 1 1 calc R U . . .
C33 C 0.67679(10) 0.30468(9) 0.35823(6) 0.0302(3) Uani 1 1 d . . . . .
C34 C 0.69735(10) 0.23005(10) 0.38164(6) 0.0305(3) Uani 1 1 d . . . . .
H34 H 0.7357 0.2289 0.4110 0.037 Uiso 1 1 calc R U . . .
C35 C 0.68710(12) 0.42272(11) 0.41305(7) 0.0436(4) Uani 1 1 d . . . . .
C36 C 0.59956(11) 0.40004(10) 0.42610(6) 0.0376(4) Uani 1 1 d . . . . .
C37 C 0.52580(11) 0.41437(10) 0.39368(6) 0.0357(4) Uani 1 1 d . . . . .
H37 H 0.5309 0.4342 0.3621 0.043 Uiso 1 1 calc R U . . .
C38 C 0.44430(11) 0.39984(10) 0.40719(6) 0.0359(4) Uani 1 1 d . . . . .
C39 C 0.43695(11) 0.36985(10) 0.45339(6) 0.0367(4) Uani 1 1 d . . . . .
H39 H 0.3816 0.3610 0.4631 0.044 Uiso 1 1 calc R U . . .
C40 C 0.51089(12) 0.35300(10) 0.48503(6) 0.0375(4) Uani 1 1 d . . . . .
C41 C 0.59196(11) 0.36952(10) 0.47180(6) 0.0392(4) Uani 1 1 d . . . . .
H41 H 0.6423 0.3599 0.4941 0.047 Uiso 1 1 calc R U . . .
C42 C 0.52100(12) 0.23351(11) 0.53809(6) 0.0392(4) Uani 1 1 d . . . . .
C43 C 0.51574(11) 0.18141(10) 0.49297(6) 0.0340(4) Uani 1 1 d . . . . .
C44 C 0.43704(11) 0.17258(10) 0.46437(6) 0.0339(3) Uani 1 1 d . . . . .
H44 H 0.3876 0.2003 0.4729 0.041 Uiso 1 1 calc R U . . .
C45 C 0.42973(10) 0.12317(10) 0.42294(6) 0.0327(3) Uani 1 1 d . . . . .
C46 C 0.50336(11) 0.08329(10) 0.41056(6) 0.0335(3) Uani 1 1 d . . . . .
H46 H 0.4993 0.0490 0.3827 0.040 Uiso 1 1 calc R U . . .
C47 C 0.58194(11) 0.09391(10) 0.43901(6) 0.0326(3) Uani 1 1 d . . . . .
C48 C 0.58844(11) 0.14143(10) 0.48076(6) 0.0342(4) Uani 1 1 d . . . . .
H48 H 0.6422 0.1465 0.5008 0.041 Uiso 1 1 calc R U . . .
C49 C 0.80020(11) 0.40285(10) 0.36163(6) 0.0383(4) Uani 1 1 d . . . . .
H49A H 0.8143 0.4605 0.3716 0.046 Uiso 1 1 calc R U . . .
H49B H 0.7940 0.4008 0.3259 0.046 Uiso 1 1 calc R U . . .
C50 C 0.87388(12) 0.34754(12) 0.38170(8) 0.0482(5) Uani 1 1 d . . . . .
H50A H 0.9279 0.3688 0.3721 0.058 Uiso 1 1 calc R U . . .
H50B H 0.8635 0.2914 0.3690 0.058 Uiso 1 1 calc R U . . .
H50C H 0.8782 0.3464 0.4170 0.058 Uiso 1 1 calc R U . . .
C51 C 0.49608(18) 0.36740(14) 0.57393(7) 0.0619(7) Uani 1 1 d . . . . .
H52A H 0.4676 0.4199 0.5628 0.053(8) Uiso 0.702(5) 1 calc R . P A 1
H52B H 0.4581 0.3389 0.5944 0.048(11) Uiso 0.702(5) 1 calc R . P A 1
H52C H 0.5411 0.3484 0.5998 0.08(3) Uiso 0.298(5) 1 calc R . P A 2
H52D H 0.5122 0.4242 0.5654 0.16(5) Uiso 0.298(5) 1 calc R . P A 2
C52A C 0.57601(19) 0.38622(19) 0.60287(10) 0.0491(9) Uani 0.702(5) 1 d . . P A
1
H88 H 0.6044 0.3348 0.6147 0.074 Uiso 0.702(5) 1 calc R U P A 1
H89 H 0.5650 0.4204 0.6304 0.074 Uiso 0.702(5) 1 calc R U P A 1
H90 H 0.6135 0.4164 0.5833 0.074 Uiso 0.702(5) 1 calc R U P A 1
C52B C 0.4323(5) 0.3731(6) 0.5913(3) 0.066(3) Uani 0.298(5) 1 d . . P A 2
H91 H 0.3867 0.3959 0.5676 0.100 Uiso 0.298(5) 1 calc R U P A 2
H92 H 0.4418 0.4098 0.6195 0.100 Uiso 0.298(5) 1 calc R U P A 2
H93 H 0.4150 0.3183 0.6016 0.100 Uiso 0.298(5) 1 calc R U P A 2
C53 C 0.68722(12) -0.02222(11) 0.45099(6) 0.0411(4) Uani 1 1 d . . . . .
H53A H 0.6828 -0.0163 0.4859 0.049 Uiso 1 1 calc R U . . .
H53B H 0.7485 -0.0325 0.4473 0.049 Uiso 1 1 calc R U . . .
C54 C 0.63342(13) -0.09395(12) 0.43092(7) 0.0488(5) Uani 1 1 d . . . . .
H54A H 0.5731 -0.0846 0.4355 0.059 Uiso 1 1 calc R U . . .
H54B H 0.6544 -0.1447 0.4478 0.059 Uiso 1 1 calc R U . . .
H54C H 0.6376 -0.0996 0.3963 0.059 Uiso 1 1 calc R U . . .
C55 C 0.31181(11) 0.25119(10) 0.16763(6) 0.0368(4) Uani 1 1 d . . . . .
C56 C 0.37965(12) 0.24578(10) 0.19307(7) 0.0410(4) Uani 1 1 d . . . . .
C57 C 0.45301(12) 0.24065(10) 0.22580(7) 0.0410(4) Uani 1 1 d . . . . .
C58 C 0.51379(11) 0.23738(10) 0.25700(7) 0.0374(4) Uani 1 1 d . . . . .
C59 C 0.14263(11) 0.12074(11) 0.30600(6) 0.0382(4) Uani 1 1 d . . . . .
C60 C 0.20616(11) 0.11586(11) 0.33512(6) 0.0388(4) Uani 1 1 d . . . . .
C61 C 0.28128(11) 0.11462(11) 0.36661(6) 0.0380(4) Uani 1 1 d . . . . .
C62 C 0.34876(11) 0.11641(10) 0.39267(6) 0.0370(4) Uani 1 1 d . . . . .
C63 C 0.17393(11) 0.43716(11) 0.27853(6) 0.0375(4) Uani 1 1 d . . . . .
C64 C 0.23583(11) 0.43235(12) 0.30883(6) 0.0402(4) Uani 1 1 d . . . . .
C65 C 0.30671(11) 0.42326(12) 0.34314(6) 0.0415(4) Uani 1 1 d . . . . .
C66 C 0.36868(11) 0.41313(12) 0.37294(6) 0.0407(4) Uani 1 1 d . . . . .
C67 C 0.80440(11) 0.60705(11) 0.54635(7) 0.0404(4) Uani 1 1 d . . . . .
C68 C 0.77395(12) 0.64593(12) 0.50279(7) 0.0438(4) Uani 1 1 d . . . . .
H68 H 0.7443 0.6146 0.4770 0.053 Uiso 1 1 calc R U . . .
C69 C 0.78656(13) 0.72966(13) 0.49690(7) 0.0505(5) Uani 1 1 d . . . . .
H69 H 0.7661 0.7552 0.4669 0.061 Uiso 1 1 calc R U . . .
C70 C 0.82856(15) 0.77656(13) 0.53417(8) 0.0558(5) Uani 1 1 d . . . . .
H70 H 0.8375 0.8341 0.5300 0.067 Uiso 1 1 calc R U . . .
C71 C 0.85725(14) 0.73837(13) 0.57752(8) 0.0533(5) Uani 1 1 d . . . . .
H71 H 0.8853 0.7702 0.6036 0.064 Uiso 1 1 calc R U . . .
C72 C 0.84594(12) 0.65520(13) 0.58357(7) 0.0463(4) Uani 1 1 d . . . . .
H72 H 0.8668 0.6301 0.6136 0.056 Uiso 1 1 calc R U . . .
C73 C 0.79340(15) 0.51544(13) 0.55277(9) 0.0586(5) Uani 1 1 d . . . . .
H73A H 0.8238 0.4984 0.5842 0.070 Uiso 1 1 calc R U . . .
H73B H 0.8174 0.4858 0.5269 0.070 Uiso 1 1 calc R U . . .
H73C H 0.7319 0.5024 0.5514 0.070 Uiso 1 1 calc R U . . .
C74 C 0.76310(12) 0.14648(13) 0.58229(7) 0.0461(4) Uani 1 1 d . . . . .
C75 C 0.80703(13) 0.09098(13) 0.55545(7) 0.0486(5) Uani 1 1 d . . . . .
H75 H 0.8064 0.0336 0.5627 0.058 Uiso 1 1 calc R U . . .
C76 C 0.85090(13) 0.11801(13) 0.51886(7) 0.0479(5) Uani 1 1 d . . . . .
H76 H 0.8804 0.0794 0.5012 0.058 Uiso 1 1 calc R U . . .
C77 C 0.85235(13) 0.20125(13) 0.50760(7) 0.0485(5) Uani 1 1 d . . . . .
H77 H 0.8825 0.2200 0.4822 0.058 Uiso 1 1 calc R U . . .
C78 C 0.80931(12) 0.25741(13) 0.53381(8) 0.0493(5) Uani 1 1 d . . . . .
H78 H 0.8098 0.3147 0.5263 0.059 Uiso 1 1 calc R U . . .
C79 C 0.76615(12) 0.22949(12) 0.57060(7) 0.0469(4) Uani 1 1 d . . . . .
H79 H 0.7376 0.2684 0.5885 0.056 Uiso 1 1 calc R U . . .
C80 C 0.71370(15) 0.11503(15) 0.62118(8) 0.0607(6) Uani 1 1 d . . . . .
H80A H 0.6605 0.0882 0.6064 0.073 Uiso 1 1 calc R U . . .
H80B H 0.6992 0.1614 0.6413 0.073 Uiso 1 1 calc R U . . .
H80C H 0.7491 0.0749 0.6413 0.073 Uiso 1 1 calc R U . . .
C81 C 0.59472(13) 0.51323(11) 0.25213(7) 0.0434(4) Uani 1 1 d . . . . .
C82 C 0.52335(13) 0.52674(11) 0.27610(7) 0.0463(5) Uani 1 1 d . . . . .
H82 H 0.5296 0.5599 0.3044 0.056 Uiso 1 1 calc R U . . .
C83 C 0.44466(15) 0.49359(13) 0.26000(9) 0.0605(6) Uani 1 1 d . . . . .
H83 H 0.3973 0.5036 0.2774 0.073 Uiso 1 1 calc R U . . .
C84 C 0.43311(17) 0.44620(13) 0.21922(10) 0.0677(7) Uani 1 1 d . . . . .
H84 H 0.3779 0.4240 0.2079 0.081 Uiso 1 1 calc R U . . .
C85 C 0.50343(16) 0.43077(12) 0.19438(8) 0.0561(5) Uani 1 1 d . . . . .
H85 H 0.4963 0.3975 0.1661 0.067 Uiso 1 1 calc R U . . .
C86 C 0.58255(15) 0.46341(12) 0.21068(7) 0.0502(5) Uani 1 1 d . . . . .
H86 H 0.6301 0.4522 0.1937 0.060 Uiso 1 1 calc R U . . .
C87 C 0.68050(15) 0.54882(14) 0.26912(9) 0.0623(6) Uani 1 1 d . . . . .
H87A H 0.6884 0.5521 0.3045 0.075 Uiso 1 1 calc R U . . .
H87B H 0.6845 0.6044 0.2555 0.075 Uiso 1 1 calc R U . . .
H87C H 0.7255 0.5136 0.2586 0.075 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C1 1.2287(18) . ?
O2 C8 1.226(2) . ?
O3 C15 1.223(2) . ?
O4 C28 1.2255(19) . ?
O5 C35 1.215(2) . ?
O6 C42 1.226(2) . ?
N1 C8 1.354(2) . ?
N1 C6 1.4419(19) . ?
N1 C22 1.475(2) . ?
N2 C15 1.359(2) . ?
N2 C13 1.441(2) . ?
N2 C24 1.482(2) . ?
N3 C1 1.354(2) . ?
N3 C20 1.4425(19) . ?
N3 C26 1.4736(19) . ?
N4 C35 1.340(2) . ?
N4 C33 1.4438(19) . ?
N4 C49 1.473(2) . ?
N5 C42 1.354(2) . ?
N5 C40 1.440(2) . ?
N5 C51 1.485(2) . ?
N6 C28 1.349(2) . ?
N6 C47 1.438(2) . ?
N6 C53 1.476(2) . ?
C1 C2 1.507(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.396(2) . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(2) . ?
C4 C55 1.431(2) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.503(2) . ?
C9 C10 1.388(2) . ?
C9 C14 1.394(2) . ?
C10 C11 1.399(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C59 1.433(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.508(2) . ?
C16 C17 1.384(2) . ?
C16 C21 1.392(2) . ?
C17 C18 1.399(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(2) . ?
C18 C63 1.433(2) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.505(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.500(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.514(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.509(2) . ?
C29 C30 1.381(2) . ?
C29 C34 1.394(2) . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(2) . ?
C31 C58 1.428(2) . ?
C32 C33 1.380(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.506(3) . ?
C36 C41 1.387(3) . ?
C36 C37 1.389(2) . ?
C37 C38 1.394(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(2) . ?
C38 C66 1.436(2) . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.508(2) . ?
C43 C44 1.383(2) . ?
C43 C48 1.388(2) . ?
C44 C45 1.398(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(2) . ?
C45 C62 1.431(2) . ?
C46 C47 1.383(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.507(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52B 1.167(7) . ?
C51 C52A 1.429(4) . ?
C51 H52A 0.9900 . ?
C51 H52B 0.9900 . ?
C51 H52C 0.9900 . ?
C51 H52D 0.9900 . ?
C52A H88 0.9800 . ?
C52A H89 0.9800 . ?
C52A H90 0.9800 . ?
C52B H91 0.9800 . ?
C52B H92 0.9800 . ?
C52B H93 0.9800 . ?
C53 C54 1.498(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.200(2) . ?
C56 C57 1.372(2) . ?
C57 C58 1.203(2) . ?
C59 C60 1.201(2) . ?
C60 C61 1.371(2) . ?
C61 C62 1.200(2) . ?
C63 C64 1.201(2) . ?
C64 C65 1.374(2) . ?
C65 C66 1.202(2) . ?
C67 C72 1.389(3) . ?
C67 C68 1.396(3) . ?
C67 C73 1.505(3) . ?
C68 C69 1.382(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.380(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.384(3) . ?
C74 C75 1.404(3) . ?
C74 C80 1.500(3) . ?
C75 C76 1.373(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.390(3) . ?
C81 C86 1.402(3) . ?
C81 C87 1.479(3) . ?
C82 C83 1.363(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.364(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.396(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.366(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?

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
C8 N1 C6 121.84(13) . . ?
C8 N1 C22 119.61(13) . . ?
C6 N1 C22 116.14(13) . . ?
C15 N2 C13 123.53(13) . . ?
C15 N2 C24 120.17(14) . . ?
C13 N2 C24 116.22(14) . . ?
C1 N3 C20 121.67(12) . . ?
C1 N3 C26 119.49(12) . . ?
C20 N3 C26 118.65(12) . . ?
C35 N4 C33 122.28(14) . . ?
C35 N4 C49 120.08(14) . . ?
C33 N4 C49 117.22(13) . . ?
C42 N5 C40 120.60(14) . . ?
C42 N5 C51 118.27(15) . . ?
C40 N5 C51 119.91(15) . . ?
C28 N6 C47 121.50(13) . . ?
C28 N6 C53 119.28(13) . . ?
C47 N6 C53 117.41(13) . . ?
O1 C1 N3 122.93(14) . . ?
O1 C1 C2 120.33(13) . . ?
N3 C1 C2 116.74(13) . . ?
C3 C2 C7 120.41(14) . . ?
C3 C2 C1 119.50(13) . . ?
C7 C2 C1 120.01(13) . . ?
C2 C3 C4 119.80(14) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.62(14) . . ?
C3 C4 C55 120.63(14) . . ?
C5 C4 C55 119.70(14) . . ?
C6 C5 C4 119.96(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.59(14) . . ?
C5 C6 N1 118.59(14) . . ?
C7 C6 N1 120.75(14) . . ?
C6 C7 C2 119.56(14) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O2 C8 N1 123.08(15) . . ?
O2 C8 C9 119.62(15) . . ?
N1 C8 C9 117.30(13) . . ?
C10 C9 C14 120.32(15) . . ?
C10 C9 C8 119.06(14) . . ?
C14 C9 C8 120.49(15) . . ?
C9 C10 C11 120.16(15) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.16(15) . . ?
C10 C11 C59 119.91(15) . . ?
C12 C11 C59 120.80(15) . . ?
C13 C12 C11 120.18(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.53(15) . . ?
C12 C13 N2 119.42(15) . . ?
C14 C13 N2 119.97(15) . . ?
C13 C14 C9 119.51(15) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
O3 C15 N2 122.24(15) . . ?
O3 C15 C16 120.60(15) . . ?
N2 C15 C16 117.15(13) . . ?
C17 C16 C21 120.25(15) . . ?
C17 C16 C15 120.43(14) . . ?
C21 C16 C15 119.29(14) . . ?
C16 C17 C18 120.13(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.77(15) . . ?
C17 C18 C63 118.72(15) . . ?
C19 C18 C63 121.34(15) . . ?
C20 C19 C18 119.39(15) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.83(14) . . ?
C19 C20 N3 120.33(14) . . ?
C21 C20 N3 118.82(13) . . ?
C16 C21 C20 119.59(14) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N1 C22 C23 112.57(14) . . ?
N1 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 113.05(15) . . ?
N2 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 112.31(13) . . ?
N3 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 N6 122.89(14) . . ?
O4 C28 C29 120.30(14) . . ?
N6 C28 C29 116.72(13) . . ?
C30 C29 C34 120.13(14) . . ?
C30 C29 C28 120.06(13) . . ?
C34 C29 C28 119.73(14) . . ?
C29 C30 C31 120.30(14) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.42(14) . . ?
C30 C31 C58 120.12(14) . . ?
C32 C31 C58 120.40(14) . . ?
C33 C32 C31 119.66(14) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.82(14) . . ?
C32 C33 N4 119.76(14) . . ?
C34 C33 N4 119.41(14) . . ?
C33 C34 C29 119.55(14) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
O5 C35 N4 122.24(18) . . ?
O5 C35 C36 119.76(17) . . ?
N4 C35 C36 118.00(14) . . ?
C41 C36 C37 119.67(16) . . ?
C41 C36 C35 119.89(16) . . ?
C37 C36 C35 120.31(17) . . ?
C36 C37 C38 120.35(16) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.76(15) . . ?
C37 C38 C66 119.74(16) . . ?
C39 C38 C66 120.46(16) . . ?
C40 C39 C38 119.61(16) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.36(16) . . ?
C39 C40 N5 119.87(16) . . ?
C41 C40 N5 119.73(15) . . ?
C36 C41 C40 120.17(16) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
O6 C42 N5 122.48(16) . . ?
O6 C42 C43 121.68(16) . . ?
N5 C42 C43 115.73(14) . . ?
C44 C43 C48 120.32(15) . . ?
C44 C43 C42 119.12(15) . . ?
C48 C43 C42 120.54(15) . . ?
C43 C44 C45 120.45(15) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.08(15) . . ?
C44 C45 C62 120.17(15) . . ?
C46 C45 C62 120.70(15) . . ?
C47 C46 C45 119.83(15) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.84(15) . . ?
C46 C47 N6 119.83(14) . . ?
C48 C47 N6 119.32(15) . . ?
C43 C48 C47 119.43(15) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N4 C49 C50 113.34(14) . . ?
N4 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
N4 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52B C51 N5 123.0(4) . . ?
C52A C51 N5 114.8(2) . . ?
C52A C51 H52A 108.6 . . ?
N5 C51 H52A 108.6 . . ?
C52A C51 H52B 108.6 . . ?
N5 C51 H52B 108.6 . . ?
H52A C51 H52B 107.5 . . ?
C52B C51 H52C 106.6 . . ?
N5 C51 H52C 106.6 . . ?
C52B C51 H52D 106.6 . . ?
N5 C51 H52D 106.6 . . ?
H52C C51 H52D 106.5 . . ?
C51 C52A H88 109.5 . . ?
C51 C52A H89 109.5 . . ?
H88 C52A H89 109.5 . . ?
C51 C52A H90 109.5 . . ?
H88 C52A H90 109.5 . . ?
H89 C52A H90 109.5 . . ?
C51 C52B H91 109.5 . . ?
C51 C52B H92 109.5 . . ?
H91 C52B H92 109.5 . . ?
C51 C52B H93 109.5 . . ?
H91 C52B H93 109.5 . . ?
H92 C52B H93 109.5 . . ?
N6 C53 C54 110.54(15) . . ?
N6 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C4 174.8(2) . . ?
C55 C56 C57 174.6(2) . . ?
C58 C57 C56 175.4(2) . . ?
C57 C58 C31 174.3(2) . . ?
C60 C59 C11 172.70(19) . . ?
C59 C60 C61 175.9(2) . . ?
C62 C61 C60 176.6(2) . . ?
C61 C62 C45 176.85(19) . . ?
C64 C63 C18 172.99(19) . . ?
C63 C64 C65 177.5(2) . . ?
C66 C65 C64 178.3(2) . . ?
C65 C66 C38 177.95(19) . . ?
C72 C67 C68 118.10(18) . . ?
C72 C67 C73 120.83(18) . . ?
C68 C67 C73 121.06(18) . . ?
C69 C68 C67 120.50(18) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 120.67(19) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 118.80(19) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C72 C71 C70 121.00(19) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C67 120.91(19) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 117.40(19) . . ?
C79 C74 C80 122.43(19) . . ?
C75 C74 C80 120.15(19) . . ?
C76 C75 C74 121.26(19) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 120.22(19) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C78 119.5(2) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C79 C78 C77 119.65(19) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C78 C79 C74 121.98(19) . . ?
C78 C79 H79 119.0 . . ?
C74 C79 H79 119.0 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.14(19) . . ?
C82 C81 C87 122.33(19) . . ?
C86 C81 C87 120.53(19) . . ?
C83 C82 C81 121.7(2) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 120.8(2) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C85 119.2(2) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C86 C85 C84 120.1(2) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 121.1(2) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N3 C1 O1 -174.45(14) . . . . ?
C26 N3 C1 O1 0.4(2) . . . . ?
C20 N3 C1 C2 6.4(2) . . . . ?
C26 N3 C1 C2 -178.70(13) . . . . ?
O1 C1 C2 C3 89.69(18) . . . . ?
N3 C1 C2 C3 -91.17(17) . . . . ?
O1 C1 C2 C7 -87.08(19) . . . . ?
N3 C1 C2 C7 92.07(17) . . . . ?
C7 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C4 -175.79(14) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 C55 -176.48(15) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C55 C4 C5 C6 175.05(15) . . . . ?
C4 C5 C6 C7 1.9(2) . . . . ?
C4 C5 C6 N1 178.72(14) . . . . ?
C8 N1 C6 C5 74.5(2) . . . . ?
C22 N1 C6 C5 -87.79(18) . . . . ?
C8 N1 C6 C7 -108.73(18) . . . . ?
C22 N1 C6 C7 88.97(18) . . . . ?
C5 C6 C7 C2 0.0(2) . . . . ?
N1 C6 C7 C2 -176.67(13) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
C1 C2 C7 C6 175.24(13) . . . . ?
C6 N1 C8 O2 -165.74(16) . . . . ?
C22 N1 C8 O2 -4.0(2) . . . . ?
C6 N1 C8 C9 13.9(2) . . . . ?
C22 N1 C8 C9 175.60(14) . . . . ?
O2 C8 C9 C10 75.3(2) . . . . ?
N1 C8 C9 C10 -104.39(17) . . . . ?
O2 C8 C9 C14 -100.50(19) . . . . ?
N1 C8 C9 C14 79.85(19) . . . . ?
C14 C9 C10 C11 -2.5(2) . . . . ?
C8 C9 C10 C11 -178.27(14) . . . . ?
C9 C10 C11 C12 4.3(2) . . . . ?
C9 C10 C11 C59 -171.64(15) . . . . ?
C10 C11 C12 C13 -2.7(2) . . . . ?
C59 C11 C12 C13 173.25(15) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C11 C12 C13 N2 175.94(14) . . . . ?
C15 N2 C13 C12 94.8(2) . . . . ?
C24 N2 C13 C12 -88.49(19) . . . . ?
C15 N2 C13 C14 -88.5(2) . . . . ?
C24 N2 C13 C14 88.26(19) . . . . ?
C12 C13 C14 C9 2.7(2) . . . . ?
N2 C13 C14 C9 -174.06(14) . . . . ?
C10 C9 C14 C13 -1.0(2) . . . . ?
C8 C9 C14 C13 174.71(14) . . . . ?
C13 N2 C15 O3 176.33(16) . . . . ?
C24 N2 C15 O3 -0.3(2) . . . . ?
C13 N2 C15 C16 -4.6(2) . . . . ?
C24 N2 C15 C16 178.81(14) . . . . ?
O3 C15 C16 C17 102.72(19) . . . . ?
N2 C15 C16 C17 -76.4(2) . . . . ?
O3 C15 C16 C21 -75.2(2) . . . . ?
N2 C15 C16 C21 105.72(17) . . . . ?
C21 C16 C17 C18 -1.1(2) . . . . ?
C15 C16 C17 C18 -178.93(15) . . . . ?
C16 C17 C18 C19 1.7(2) . . . . ?
C16 C17 C18 C63 -173.61(15) . . . . ?
C17 C18 C19 C20 -2.1(2) . . . . ?
C63 C18 C19 C20 173.17(15) . . . . ?
C18 C19 C20 C21 1.7(2) . . . . ?
C18 C19 C20 N3 -176.58(13) . . . . ?
C1 N3 C20 C19 77.62(19) . . . . ?
C26 N3 C20 C19 -97.29(17) . . . . ?
C1 N3 C20 C21 -100.74(17) . . . . ?
C26 N3 C20 C21 84.35(17) . . . . ?
C17 C16 C21 C20 0.7(2) . . . . ?
C15 C16 C21 C20 178.61(14) . . . . ?
C19 C20 C21 C16 -1.1(2) . . . . ?
N3 C20 C21 C16 177.28(13) . . . . ?
C8 N1 C22 C23 127.11(16) . . . . ?
C6 N1 C22 C23 -70.18(19) . . . . ?
C15 N2 C24 C25 100.3(2) . . . . ?
C13 N2 C24 C25 -76.6(2) . . . . ?
C1 N3 C26 C27 -91.20(17) . . . . ?
C20 N3 C26 C27 83.83(17) . . . . ?
C47 N6 C28 O4 -164.38(15) . . . . ?
C53 N6 C28 O4 -0.1(2) . . . . ?
C47 N6 C28 C29 19.2(2) . . . . ?
C53 N6 C28 C29 -176.55(14) . . . . ?
O4 C28 C29 C30 76.8(2) . . . . ?
N6 C28 C29 C30 -106.68(17) . . . . ?
O4 C28 C29 C34 -100.07(18) . . . . ?
N6 C28 C29 C34 76.48(19) . . . . ?
C34 C29 C30 C31 0.4(2) . . . . ?
C28 C29 C30 C31 -176.46(14) . . . . ?
C29 C30 C31 C32 2.9(2) . . . . ?
C29 C30 C31 C58 -174.19(15) . . . . ?
C30 C31 C32 C33 -3.9(2) . . . . ?
C58 C31 C32 C33 173.10(15) . . . . ?
C31 C32 C33 C34 1.8(2) . . . . ?
C31 C32 C33 N4 -179.58(14) . . . . ?
C35 N4 C33 C32 97.31(19) . . . . ?
C49 N4 C33 C32 -90.14(18) . . . . ?
C35 N4 C33 C34 -84.1(2) . . . . ?
C49 N4 C33 C34 88.49(18) . . . . ?
C32 C33 C34 C29 1.4(2) . . . . ?
N4 C33 C34 C29 -177.18(14) . . . . ?
C30 C29 C34 C33 -2.5(2) . . . . ?
C28 C29 C34 C33 174.31(14) . . . . ?
C33 N4 C35 O5 169.4(2) . . . . ?
C49 N4 C35 O5 -3.0(3) . . . . ?
C33 N4 C35 C36 -11.3(3) . . . . ?
C49 N4 C35 C36 176.33(15) . . . . ?
O5 C35 C36 C41 -64.5(3) . . . . ?
N4 C35 C36 C41 116.23(19) . . . . ?
O5 C35 C36 C37 111.5(2) . . . . ?
N4 C35 C36 C37 -67.8(2) . . . . ?
C41 C36 C37 C38 1.3(2) . . . . ?
C35 C36 C37 C38 -174.64(15) . . . . ?
C36 C37 C38 C39 -0.7(2) . . . . ?
C36 C37 C38 C66 -178.59(16) . . . . ?
C37 C38 C39 C40 -1.5(2) . . . . ?
C66 C38 C39 C40 176.38(16) . . . . ?
C38 C39 C40 C41 3.1(2) . . . . ?
C38 C39 C40 N5 -174.31(15) . . . . ?
C42 N5 C40 C39 102.6(2) . . . . ?
C51 N5 C40 C39 -90.2(2) . . . . ?
C42 N5 C40 C41 -74.8(2) . . . . ?
C51 N5 C40 C41 92.4(2) . . . . ?
C37 C36 C41 C40 0.3(2) . . . . ?
C35 C36 C41 C40 176.26(15) . . . . ?
C39 C40 C41 C36 -2.5(2) . . . . ?
N5 C40 C41 C36 174.90(14) . . . . ?
C40 N5 C42 O6 162.76(18) . . . . ?
C51 N5 C42 O6 -4.6(3) . . . . ?
C40 N5 C42 C43 -20.9(2) . . . . ?
C51 N5 C42 C43 171.67(18) . . . . ?
O6 C42 C43 C44 111.8(2) . . . . ?
N5 C42 C43 C44 -64.6(2) . . . . ?
O6 C42 C43 C48 -66.9(2) . . . . ?
N5 C42 C43 C48 116.75(18) . . . . ?
C48 C43 C44 C45 0.2(2) . . . . ?
C42 C43 C44 C45 -178.53(15) . . . . ?
C43 C44 C45 C46 -0.5(2) . . . . ?
C43 C44 C45 C62 -177.99(15) . . . . ?
C44 C45 C46 C47 -0.6(2) . . . . ?
C62 C45 C46 C47 176.79(15) . . . . ?
C45 C46 C47 C48 2.2(2) . . . . ?
C45 C46 C47 N6 -178.30(14) . . . . ?
C28 N6 C47 C46 64.3(2) . . . . ?
C53 N6 C47 C46 -100.31(18) . . . . ?
C28 N6 C47 C48 -116.26(18) . . . . ?
C53 N6 C47 C48 79.2(2) . . . . ?
C44 C43 C48 C47 1.4(2) . . . . ?
C42 C43 C48 C47 -179.92(15) . . . . ?
C46 C47 C48 C43 -2.6(2) . . . . ?
N6 C47 C48 C43 177.92(14) . . . . ?
C35 N4 C49 C50 101.66(19) . . . . ?
C33 N4 C49 C50 -71.06(19) . . . . ?
C42 N5 C51 C52B -83.8(7) . . . . ?
C40 N5 C51 C52B 108.7(7) . . . . ?
C42 N5 C51 C52A 74.5(3) . . . . ?
C40 N5 C51 C52A -93.0(2) . . . . ?
C28 N6 C53 C54 -86.42(19) . . . . ?
C47 N6 C53 C54 78.51(19) . . . . ?
C72 C67 C68 C69 1.2(3) . . . . ?
C73 C67 C68 C69 -178.20(17) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C69 C70 C71 C72 1.2(3) . . . . ?
C70 C71 C72 C67 -0.7(3) . . . . ?
C68 C67 C72 C71 -0.5(3) . . . . ?
C73 C67 C72 C71 178.93(18) . . . . ?
C79 C74 C75 C76 -0.3(3) . . . . ?
C80 C74 C75 C76 178.35(18) . . . . ?
C74 C75 C76 C77 -0.2(3) . . . . ?
C75 C76 C77 C78 0.3(3) . . . . ?
C76 C77 C78 C79 0.2(3) . . . . ?
C77 C78 C79 C74 -0.8(3) . . . . ?
C75 C74 C79 C78 0.8(3) . . . . ?
C80 C74 C79 C78 -177.83(19) . . . . ?
C86 C81 C82 C83 -0.4(3) . . . . ?
C87 C81 C82 C83 179.94(19) . . . . ?
C81 C82 C83 C84 -0.5(3) . . . . ?
C82 C83 C84 C85 1.0(3) . . . . ?
C83 C84 C85 C86 -0.5(3) . . . . ?
C84 C85 C86 C81 -0.5(3) . . . . ?
C82 C81 C86 C85 0.9(3) . . . . ?
C87 C81 C86 C85 -179.41(19) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
