# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_422_1010a
_database_code_depnum_ccdc_archive 'CCDC 1879130'
loop_
_audit_author_name
_audit_author_address
'Shinichiro Kamino'
;okayama university
Japan
;
_audit_update_record             
;
2018-11-15 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C50 H51 N3 O7'
_chemical_formula_moiety         'C50 H51 N3 O7'
_chemical_formula_weight         805.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.9387(13)
_cell_length_b                   13.4852(11)
_cell_length_c                   31.896(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.127(5)
_cell_angle_gamma                90.0000
_cell_volume                     4271.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7202
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712.00
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.988

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            51494
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9394
_reflns_number_gt                6865
_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          0.1252
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.3025
_refine_ls_wR_factor_gt          0.2391
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9394
_refine_ls_number_parameters     545
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1330P)²+5.7273P] 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         0.76
_refine_diff_density_min         -0.54
_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 0.0033 0.0016
;
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 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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 0.6568(2) 0.3418(2) 0.69705(7) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.6452(2) 0.23546(18) 0.55770(7) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.4495(2) 0.43662(18) 0.54269(8) 0.0345(6) Uani 1 1 d . . . . .
O4 O 0.3262(3) 0.47337(19) 0.48433(8) 0.0356(6) Uani 1 1 d . . . . .
O5 O 0.1069(3) 0.5291(3) 0.67238(10) 0.0592(9) Uani 1 1 d . . . . .
O6 O 0.3076(2) 0.45602(17) 0.68396(7) 0.0307(5) Uani 1 1 d . . . . .
O51 O 0.3007(5) 0.3056(3) 0.33133(15) 0.0904(13) Uani 1 1 d . . . . .
N1 N 0.7258(3) 0.4705(3) 0.83472(10) 0.0430(8) Uani 1 1 d . . . . .
N2 N 0.6876(4) 0.2880(3) 0.41068(10) 0.0456(8) Uani 1 1 d . . . . .
N3 N 0.2226(4) 0.0474(3) 0.62752(11) 0.0450(8) Uani 1 1 d . . . . .
C1 C 0.9446(5) 0.5324(4) 0.80931(15) 0.0538(11) Uani 1 1 d . . . . .
H1A H 1.040519 0.515824 0.809078 0.065 Uiso 1 1 calc R U . . .
H1B H 0.908013 0.536780 0.780407 0.065 Uiso 1 1 calc R U . . .
H1C H 0.933161 0.596310 0.823390 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8710(4) 0.4533(3) 0.83237(13) 0.0454(10) Uani 1 1 d . . . . .
H2A H 0.885385 0.388942 0.818331 0.054 Uiso 1 1 calc R U . . .
H2B H 0.910494 0.448382 0.861248 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6823(5) 0.5427(3) 0.86684(13) 0.0484(10) Uani 1 1 d . . . . .
H3A H 0.753935 0.592973 0.871512 0.058 Uiso 1 1 calc R U . . .
H3B H 0.600458 0.577526 0.855999 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6534(5) 0.4955(4) 0.90734(14) 0.0591(12) Uani 1 1 d . . . . .
H4A H 0.625307 0.546213 0.927209 0.071 Uiso 1 1 calc R U . . .
H4B H 0.581026 0.446725 0.903074 0.071 Uiso 1 1 calc R U . . .
H4C H 0.734568 0.462178 0.918593 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6373(3) 0.4399(3) 0.80279(10) 0.0304(7) Uani 1 1 d . . . . .
C6 C 0.6856(3) 0.4023(3) 0.76535(10) 0.0307(7) Uani 1 1 d . . . . .
H6 H 0.779772 0.396207 0.761931 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5955(3) 0.3740(2) 0.73306(9) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.5758(3) 0.3135(2) 0.66328(10) 0.0257(7) Uani 1 1 d . . . . .
C9 C 0.6446(3) 0.2856(2) 0.62779(10) 0.0258(7) Uani 1 1 d . . . . .
H9 H 0.740180 0.286314 0.628087 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5712(3) 0.2569(2) 0.59227(9) 0.0227(6) Uani 1 1 d . . . . .
C11 C 0.5786(3) 0.2397(2) 0.51840(10) 0.0246(6) Uani 1 1 d . . . . .
C12 C 0.6608(3) 0.2565(3) 0.48510(10) 0.0301(7) Uani 1 1 d . . . . .
H12 H 0.755198 0.263265 0.490180 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6069(4) 0.2639(3) 0.44384(11) 0.0344(8) Uani 1 1 d . . . . .
C14 C 0.9127(4) 0.2142(3) 0.42382(14) 0.0502(10) Uani 1 1 d . . . . .
H14A H 1.007515 0.231907 0.428858 0.060 Uiso 1 1 calc R U . . .
H14B H 0.881022 0.176440 0.447793 0.060 Uiso 1 1 calc R U . . .
H14C H 0.903305 0.173628 0.398373 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8300(4) 0.3071(3) 0.41832(14) 0.0473(10) Uani 1 1 d . . . . .
H15A H 0.841825 0.348356 0.443876 0.057 Uiso 1 1 calc R U . . .
H15B H 0.864090 0.345546 0.394494 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6332(5) 0.2974(4) 0.36764(12) 0.0496(11) Uani 1 1 d . . . . .
H16A H 0.672391 0.356880 0.354602 0.059 Uiso 1 1 calc R U . . .
H16B H 0.534569 0.306975 0.368179 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6624(7) 0.2086(5) 0.34147(17) 0.0776(17) Uani 1 1 d . . . . .
H17A H 0.624110 0.218341 0.313011 0.093 Uiso 1 1 calc R U . . .
H17B H 0.760051 0.199563 0.340323 0.093 Uiso 1 1 calc R U . . .
H17C H 0.622219 0.149655 0.353900 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4671(3) 0.2486(2) 0.43832(11) 0.0309(7) Uani 1 1 d . . . . .
H18 H 0.426745 0.249227 0.410848 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3878(3) 0.2328(2) 0.47242(9) 0.0243(6) Uani 1 1 d . . . . .
H19 H 0.293612 0.224660 0.467560 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4402(3) 0.2282(2) 0.51395(9) 0.0220(6) Uani 1 1 d . . . . .
C21 C 0.3540(3) 0.2121(2) 0.55177(9) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.2221(3) 0.2729(2) 0.54763(9) 0.0240(6) Uani 1 1 d . . . . .
C23 C 0.0991(3) 0.2343(3) 0.55904(10) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.094720 0.166496 0.567016 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0176(3) 0.2909(3) 0.55925(11) 0.0374(8) Uani 1 1 d . . . . .
H24 H -0.099289 0.262147 0.567936 0.045 Uiso 1 1 calc R U . . .
C25 C -0.0150(4) 0.3895(3) 0.54674(12) 0.0418(9) Uani 1 1 d . . . . .
H25 H -0.094006 0.429086 0.547105 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1049(4) 0.4289(3) 0.53377(12) 0.0376(8) Uani 1 1 d . . . . .
H26 H 0.106709 0.495715 0.524314 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2239(3) 0.3730(2) 0.53420(10) 0.0285(7) Uani 1 1 d . . . . .
C28 C 0.3452(3) 0.4287(2) 0.52092(11) 0.0303(7) Uani 1 1 d . . . . .
C29 C 0.3310(3) 0.0942(2) 0.55674(10) 0.0262(7) Uani 1 1 d . . . . .
C30 C 0.2486(4) 0.0478(3) 0.51950(11) 0.0339(8) Uani 1 1 d . . . . .
H30A H 0.291146 0.064173 0.493156 0.041 Uiso 1 1 calc R U . . .
H30B H 0.245735 -0.024386 0.522889 0.041 Uiso 1 1 calc R U . . .
H30C H 0.156695 0.074278 0.518921 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4674(3) 0.0390(2) 0.55950(11) 0.0324(7) Uani 1 1 d . . . . .
H31A H 0.516653 0.051547 0.533967 0.039 Uiso 1 1 calc R U . . .
H31B H 0.520660 0.062895 0.583941 0.039 Uiso 1 1 calc R U . . .
H31C H 0.451491 -0.032326 0.562338 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2673(4) 0.0698(2) 0.59657(11) 0.0329(8) Uani 1 1 d . . . . .
C33 C 0.4312(3) 0.2493(2) 0.59147(9) 0.0202(6) Uani 1 1 d . . . . .
C34 C 0.3670(3) 0.2792(2) 0.62710(9) 0.0225(6) Uani 1 1 d . . . . .
H34 H 0.271535 0.276069 0.627102 0.027 Uiso 1 1 calc R U . . .
C35 C 0.4370(3) 0.3141(2) 0.66335(9) 0.0215(6) Uani 1 1 d . . . . .
C36 C 0.3628(3) 0.3575(2) 0.69941(9) 0.0236(6) Uani 1 1 d . . . . .
C37 C 0.2366(3) 0.3031(2) 0.71035(10) 0.0282(7) Uani 1 1 d . . . . .
C38 C 0.2211(4) 0.2106(3) 0.72788(13) 0.0398(9) Uani 1 1 d . . . . .
H38 H 0.296934 0.170466 0.735102 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0903(5) 0.1776(3) 0.73473(15) 0.0540(12) Uani 1 1 d . . . . .
H39 H 0.077119 0.114442 0.747101 0.065 Uiso 1 1 calc R U . . .
C40 C -0.0207(4) 0.2361(4) 0.72368(16) 0.0558(12) Uani 1 1 d . . . . .
H40 H -0.108627 0.212156 0.728558 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0054(4) 0.3277(4) 0.70586(13) 0.0489(11) Uani 1 1 d . . . . .
H41 H -0.081294 0.367074 0.697746 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1255(3) 0.3611(3) 0.70007(11) 0.0353(8) Uani 1 1 d . . . . .
C43 C 0.1708(4) 0.4564(3) 0.68379(12) 0.0417(9) Uani 1 1 d . . . . .
C44 C 0.4582(3) 0.3795(2) 0.73620(9) 0.0236(6) Uani 1 1 d . . . . .
C45 C 0.4109(3) 0.4139(2) 0.77467(10) 0.0283(7) Uani 1 1 d . . . . .
H45 H 0.316632 0.416228 0.778507 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4976(4) 0.4443(3) 0.80692(10) 0.0324(7) Uani 1 1 d . . . . .
H46 H 0.462104 0.468511 0.832214 0.039 Uiso 1 1 calc R U . . .
C51 C 0.1793(6) 0.2949(4) 0.3542(2) 0.083(2) Uani 1 1 d . . . . .
H51A H 0.180658 0.232113 0.370250 0.100 Uiso 1 1 calc R U . . .
H51B H 0.099268 0.295158 0.334762 0.100 Uiso 1 1 calc R U . . .
C52 C 0.1768(5) 0.3822(4) 0.38321(17) 0.0645(13) Uani 1 1 d . . . . .
H52A H 0.084246 0.408953 0.384494 0.077 Uiso 1 1 calc R U . . .
H52B H 0.208074 0.362645 0.411850 0.077 Uiso 1 1 calc R U . . .
C53 C 0.2669(6) 0.4565(4) 0.3662(2) 0.0806(17) Uani 1 1 d . . . . .
H53A H 0.346746 0.466830 0.385202 0.097 Uiso 1 1 calc R U . . .
H53B H 0.219933 0.520617 0.361874 0.097 Uiso 1 1 calc R U . . .
C54 C 0.3071(8) 0.4118(5) 0.3244(2) 0.089(2) Uani 1 1 d . . . . .
H54A H 0.243683 0.432254 0.301342 0.107 Uiso 1 1 calc R U . . .
H54B H 0.399295 0.432430 0.317470 0.107 Uiso 1 1 calc R U . . .
H4 H 0.390(6) 0.494(5) 0.4777(19) 0.08(2) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 C8 1.375(3) . ?
O1 C7 1.389(4) . ?
O2 C10 1.379(4) . ?
O2 C11 1.397(3) . ?
O3 C28 1.231(4) . ?
O4 C28 1.321(4) . ?
O4 H4 0.72(6) . ?
O5 C43 1.216(5) . ?
O6 C43 1.359(4) . ?
O6 C36 1.512(4) . ?
O51 C51 1.439(7) . ?
O51 C54 1.451(7) . ?
N1 C5 1.383(4) . ?
N1 C2 1.466(5) . ?
N1 C3 1.490(5) . ?
N2 C13 1.390(5) . ?
N2 C15 1.450(5) . ?
N2 C16 1.462(5) . ?
N3 C32 1.138(5) . ?
C1 C2 1.501(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.478(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.398(5) . ?
C5 C46 1.402(5) . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C44 1.374(4) . ?
C8 C35 1.380(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C33 1.395(4) . ?
C11 C12 1.383(5) . ?
C11 C20 1.387(4) . ?
C12 C13 1.406(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.409(5) . ?
C14 C15 1.506(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.494(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.521(4) . ?
C21 C33 1.540(4) . ?
C21 C22 1.548(4) . ?
C21 C29 1.614(4) . ?
C22 C23 1.389(5) . ?
C22 C27 1.416(5) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.496(5) . ?
C29 C32 1.478(5) . ?
C29 C31 1.546(4) . ?
C29 C30 1.550(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.384(4) . ?
C34 C35 1.408(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.508(4) . ?
C36 C37 1.505(4) . ?
C36 C44 1.510(4) . ?
C37 C38 1.378(5) . ?
C37 C42 1.383(5) . ?
C38 C39 1.399(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.464(6) . ?
C44 C45 1.409(4) . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.498(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.461(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.531(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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 O1 C7 118.2(2) . . ?
C10 O2 C11 117.4(2) . . ?
C28 O4 H4 109(5) . . ?
C43 O6 C36 110.8(3) . . ?
C51 O51 C54 102.6(5) . . ?
C5 N1 C2 121.0(3) . . ?
C5 N1 C3 120.5(3) . . ?
C2 N1 C3 116.7(3) . . ?
C13 N2 C15 120.1(3) . . ?
C13 N2 C16 122.1(3) . . ?
C15 N2 C16 117.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 114.3(4) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 N1 112.9(4) . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 120.5(3) . . ?
N1 C5 C46 121.6(3) . . ?
C6 C5 C46 117.9(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C44 C7 O1 123.0(3) . . ?
C44 C7 C6 122.9(3) . . ?
O1 C7 C6 114.1(3) . . ?
O1 C8 C35 123.6(3) . . ?
O1 C8 C9 114.9(3) . . ?
C35 C8 C9 121.5(3) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 O2 115.8(3) . . ?
C9 C10 C33 122.2(3) . . ?
O2 C10 C33 122.1(2) . . ?
C12 C11 C20 123.5(3) . . ?
C12 C11 O2 115.0(3) . . ?
C20 C11 O2 121.5(3) . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C13 C12 121.2(3) . . ?
N2 C13 C18 122.3(3) . . ?
C12 C13 C18 116.5(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C14 113.4(4) . . ?
N2 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C17 112.5(4) . . ?
N2 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C18 C19 C20 123.1(3) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C11 C20 C19 115.0(3) . . ?
C11 C20 C21 121.4(3) . . ?
C19 C20 C21 123.6(3) . . ?
C20 C21 C33 109.1(2) . . ?
C20 C21 C22 110.9(2) . . ?
C33 C21 C22 107.0(2) . . ?
C20 C21 C29 107.8(2) . . ?
C33 C21 C29 107.9(2) . . ?
C22 C21 C29 114.1(2) . . ?
C23 C22 C27 117.3(3) . . ?
C23 C22 C21 122.0(3) . . ?
C27 C22 C21 120.7(3) . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 C28 114.5(3) . . ?
C22 C27 C28 125.8(3) . . ?
O3 C28 O4 123.3(3) . . ?
O3 C28 C27 123.7(3) . . ?
O4 C28 C27 112.9(3) . . ?
C32 C29 C31 104.3(3) . . ?
C32 C29 C30 109.7(3) . . ?
C31 C29 C30 106.7(3) . . ?
C32 C29 C21 111.8(3) . . ?
C31 C29 C21 110.7(3) . . ?
C30 C29 C21 113.3(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C29 176.7(4) . . ?
C34 C33 C10 117.0(2) . . ?
C34 C33 C21 122.6(2) . . ?
C10 C33 C21 120.4(3) . . ?
C33 C34 C35 122.9(3) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C8 C35 C34 117.4(3) . . ?
C8 C35 C36 121.4(3) . . ?
C34 C35 C36 121.1(3) . . ?
C37 C36 C35 115.0(2) . . ?
C37 C36 C44 114.8(3) . . ?
C35 C36 C44 111.0(2) . . ?
C37 C36 O6 102.0(2) . . ?
C35 C36 O6 105.9(2) . . ?
C44 C36 O6 106.9(2) . . ?
C38 C37 C42 120.5(3) . . ?
C38 C37 C36 130.0(3) . . ?
C42 C37 C36 109.5(3) . . ?
C37 C38 C39 118.1(4) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 117.6(4) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
C37 C42 C41 121.8(4) . . ?
C37 C42 C43 109.1(3) . . ?
C41 C42 C43 129.2(4) . . ?
O5 C43 O6 121.1(4) . . ?
O5 C43 C42 130.5(4) . . ?
O6 C43 C42 108.4(3) . . ?
C7 C44 C45 116.5(3) . . ?
C7 C44 C36 122.0(3) . . ?
C45 C44 C36 121.4(3) . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C5 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C5 C46 H46 119.6 . . ?
O51 C51 C52 105.6(4) . . ?
O51 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O51 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
C53 C52 C51 106.5(5) . . ?
C53 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 103.7(5) . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O51 C54 C53 104.0(5) . . ?
O51 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
O51 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C1 86.1(5) . . . . ?
C3 N1 C2 C1 -79.1(4) . . . . ?
C5 N1 C3 C4 102.9(4) . . . . ?
C2 N1 C3 C4 -91.8(5) . . . . ?
C2 N1 C5 C6 -7.5(6) . . . . ?
C3 N1 C5 C6 157.1(4) . . . . ?
C2 N1 C5 C46 171.8(4) . . . . ?
C3 N1 C5 C46 -23.6(6) . . . . ?
N1 C5 C6 C7 -178.5(3) . . . . ?
C46 C5 C6 C7 2.2(5) . . . . ?
C8 O1 C7 C44 -0.6(5) . . . . ?
C8 O1 C7 C6 -179.1(3) . . . . ?
C5 C6 C7 C44 -1.0(5) . . . . ?
C5 C6 C7 O1 177.5(3) . . . . ?
C7 O1 C8 C35 -0.9(5) . . . . ?
C7 O1 C8 C9 177.8(3) . . . . ?
O1 C8 C9 C10 -179.4(3) . . . . ?
C35 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 O2 176.6(3) . . . . ?
C8 C9 C10 C33 -3.9(5) . . . . ?
C11 O2 C10 C9 -158.5(3) . . . . ?
C11 O2 C10 C33 22.1(4) . . . . ?
C10 O2 C11 C12 155.7(3) . . . . ?
C10 O2 C11 C20 -23.9(4) . . . . ?
C20 C11 C12 C13 0.5(5) . . . . ?
O2 C11 C12 C13 -179.2(3) . . . . ?
C15 N2 C13 C12 -0.6(6) . . . . ?
C16 N2 C13 C12 -179.1(4) . . . . ?
C15 N2 C13 C18 177.3(4) . . . . ?
C16 N2 C13 C18 -1.2(6) . . . . ?
C11 C12 C13 N2 175.2(3) . . . . ?
C11 C12 C13 C18 -2.8(5) . . . . ?
C13 N2 C15 C14 78.8(5) . . . . ?
C16 N2 C15 C14 -102.6(4) . . . . ?
C13 N2 C16 C17 -102.1(5) . . . . ?
C15 N2 C16 C17 79.4(5) . . . . ?
N2 C13 C18 C19 -174.6(3) . . . . ?
C12 C13 C18 C19 3.4(5) . . . . ?
C13 C18 C19 C20 -1.7(5) . . . . ?
C12 C11 C20 C19 1.3(5) . . . . ?
O2 C11 C20 C19 -179.1(3) . . . . ?
C12 C11 C20 C21 -178.7(3) . . . . ?
O2 C11 C20 C21 1.0(4) . . . . ?
C18 C19 C20 C11 -0.7(4) . . . . ?
C18 C19 C20 C21 179.3(3) . . . . ?
C11 C20 C21 C33 21.0(4) . . . . ?
C19 C20 C21 C33 -159.0(3) . . . . ?
C11 C20 C21 C22 138.6(3) . . . . ?
C19 C20 C21 C22 -41.4(4) . . . . ?
C11 C20 C21 C29 -95.9(3) . . . . ?
C19 C20 C21 C29 84.1(3) . . . . ?
C20 C21 C22 C23 139.2(3) . . . . ?
C33 C21 C22 C23 -102.0(3) . . . . ?
C29 C21 C22 C23 17.3(4) . . . . ?
C20 C21 C22 C27 -44.5(4) . . . . ?
C33 C21 C22 C27 74.3(3) . . . . ?
C29 C21 C22 C27 -166.4(3) . . . . ?
C27 C22 C23 C24 -2.6(5) . . . . ?
C21 C22 C23 C24 173.8(3) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C24 C25 C26 C27 -2.0(6) . . . . ?
C25 C26 C27 C22 0.9(5) . . . . ?
C25 C26 C27 C28 -177.4(3) . . . . ?
C23 C22 C27 C26 1.4(5) . . . . ?
C21 C22 C27 C26 -175.1(3) . . . . ?
C23 C22 C27 C28 179.5(3) . . . . ?
C21 C22 C27 C28 3.0(5) . . . . ?
C26 C27 C28 O3 123.8(4) . . . . ?
C22 C27 C28 O3 -54.4(5) . . . . ?
C26 C27 C28 O4 -52.7(4) . . . . ?
C22 C27 C28 O4 129.1(3) . . . . ?
C20 C21 C29 C32 170.7(2) . . . . ?
C33 C21 C29 C32 53.0(3) . . . . ?
C22 C21 C29 C32 -65.7(3) . . . . ?
C20 C21 C29 C31 54.9(3) . . . . ?
C33 C21 C29 C31 -62.7(3) . . . . ?
C22 C21 C29 C31 178.5(2) . . . . ?
C20 C21 C29 C30 -64.8(3) . . . . ?
C33 C21 C29 C30 177.5(3) . . . . ?
C22 C21 C29 C30 58.8(4) . . . . ?
C9 C10 C33 C34 4.9(4) . . . . ?
O2 C10 C33 C34 -175.7(3) . . . . ?
C9 C10 C33 C21 -177.0(3) . . . . ?
O2 C10 C33 C21 2.4(4) . . . . ?
C20 C21 C33 C34 155.4(3) . . . . ?
C22 C21 C33 C34 35.4(4) . . . . ?
C29 C21 C33 C34 -87.8(3) . . . . ?
C20 C21 C33 C10 -22.6(4) . . . . ?
C22 C21 C33 C10 -142.6(3) . . . . ?
C29 C21 C33 C10 94.2(3) . . . . ?
C10 C33 C34 C35 -1.4(4) . . . . ?
C21 C33 C34 C35 -179.4(3) . . . . ?
O1 C8 C35 C34 -177.4(3) . . . . ?
C9 C8 C35 C34 4.0(5) . . . . ?
O1 C8 C35 C36 7.2(5) . . . . ?
C9 C8 C35 C36 -171.4(3) . . . . ?
C33 C34 C35 C8 -3.0(5) . . . . ?
C33 C34 C35 C36 172.5(3) . . . . ?
C8 C35 C36 C37 -143.2(3) . . . . ?
C34 C35 C36 C37 41.6(4) . . . . ?
C8 C35 C36 C44 -10.7(4) . . . . ?
C34 C35 C36 C44 174.0(3) . . . . ?
C8 C35 C36 O6 105.0(3) . . . . ?
C34 C35 C36 O6 -70.3(3) . . . . ?
C43 O6 C36 C37 -2.9(3) . . . . ?
C43 O6 C36 C35 117.7(3) . . . . ?
C43 O6 C36 C44 -123.8(3) . . . . ?
C35 C36 C37 C38 69.1(4) . . . . ?
C44 C36 C37 C38 -61.6(5) . . . . ?
O6 C36 C37 C38 -176.8(3) . . . . ?
C35 C36 C37 C42 -111.0(3) . . . . ?
C44 C36 C37 C42 118.3(3) . . . . ?
O6 C36 C37 C42 3.1(3) . . . . ?
C42 C37 C38 C39 0.2(5) . . . . ?
C36 C37 C38 C39 -179.9(3) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C39 C40 C41 C42 -1.4(6) . . . . ?
C38 C37 C42 C41 -1.8(5) . . . . ?
C36 C37 C42 C41 178.3(3) . . . . ?
C38 C37 C42 C43 177.6(3) . . . . ?
C36 C37 C42 C43 -2.3(4) . . . . ?
C40 C41 C42 C37 2.4(6) . . . . ?
C40 C41 C42 C43 -177.0(4) . . . . ?
C36 O6 C43 O5 180.0(3) . . . . ?
C36 O6 C43 C42 1.7(4) . . . . ?
C37 C42 C43 O5 -177.7(4) . . . . ?
C41 C42 C43 O5 1.7(7) . . . . ?
C37 C42 C43 O6 0.3(4) . . . . ?
C41 C42 C43 O6 179.7(4) . . . . ?
O1 C7 C44 C45 -179.7(3) . . . . ?
C6 C7 C44 C45 -1.3(5) . . . . ?
O1 C7 C44 C36 -4.3(5) . . . . ?
C6 C7 C44 C36 174.1(3) . . . . ?
C37 C36 C44 C7 142.0(3) . . . . ?
C35 C36 C44 C7 9.4(4) . . . . ?
O6 C36 C44 C7 -105.7(3) . . . . ?
C37 C36 C44 C45 -42.9(4) . . . . ?
C35 C36 C44 C45 -175.4(3) . . . . ?
O6 C36 C44 C45 69.5(4) . . . . ?
C7 C44 C45 C46 2.5(5) . . . . ?
C36 C44 C45 C46 -172.9(3) . . . . ?
C44 C45 C46 C5 -1.4(5) . . . . ?
N1 C5 C46 C45 179.7(3) . . . . ?
C6 C5 C46 C45 -1.0(5) . . . . ?
C54 O51 C51 C52 -38.3(6) . . . . ?
O51 C51 C52 C53 19.7(7) . . . . ?
C51 C52 C53 C54 5.9(6) . . . . ?
C51 O51 C54 C53 41.8(6) . . . . ?
C52 C53 C54 O51 -29.4(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 O3 . . 3_666 2.708(4) 0.69(6) 2.03(6) 171(7) no

#==============================================================================
# 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_409_0920a
_database_code_depnum_ccdc_archive 'CCDC 1879131'
loop_
_audit_author_name
_audit_author_address
'Shinichiro Kamino'
;okayama university
Japan
;
_audit_update_record             
;
2018-11-15 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C43 H37 N3 O6'
_chemical_formula_moiety         'C43 H37 N3 O6'
_chemical_formula_weight         691.78
_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                   14.527(3)
_cell_length_b                   16.277(3)
_cell_length_c                   16.006(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.414(7)
_cell_angle_gamma                90.0000
_cell_volume                     3630.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8250
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456.00
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            54072
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8218
_reflns_number_gt                3655
_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          0.1341
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2973
_refine_ls_wR_factor_gt          0.2024
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8218
_refine_ls_number_parameters     473
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1867P)²] 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         0.69
_refine_diff_density_min         -0.52
_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 0.0033 0.0016
;
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 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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 1.09895(16) 0.27093(14) 0.57356(15) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.82646(16) 0.10465(13) 0.52017(14) 0.0239(5) Uani 1 1 d . . . . .
O3 O 0.57055(17) 0.35105(15) 0.58901(15) 0.0313(6) Uani 1 1 d . . . . .
O4 O 0.68034(15) 0.25690(13) 0.58001(13) 0.0220(5) Uani 1 1 d . . . . .
O5 O 1.02077(19) 0.56511(14) 0.59679(16) 0.0328(6) Uani 1 1 d . . . . .
O6 O 0.96390(17) 0.43783(14) 0.56291(14) 0.0277(6) Uani 1 1 d . . . . .
N1 N 1.3468(2) 0.46183(16) 0.56538(18) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.6175(2) -0.12463(17) 0.50561(18) 0.0268(6) Uani 1 1 d . . . . .
N3 N 1.1573(2) 0.25103(19) 0.86239(19) 0.0339(7) Uani 1 1 d . . . . .
C1 C 1.2846(3) 0.4587(3) 0.4050(3) 0.0433(10) Uani 1 1 d . . . . .
H1A H 1.294500 0.432834 0.352936 0.052 Uiso 1 1 calc R U . . .
H1B H 1.219675 0.446363 0.408336 0.052 Uiso 1 1 calc R U . . .
H1C H 1.292285 0.518357 0.401652 0.052 Uiso 1 1 calc R U . . .
C2 C 1.3572(2) 0.4259(2) 0.4851(2) 0.0271(8) Uani 1 1 d . . . . .
H2A H 1.350012 0.365518 0.487339 0.032 Uiso 1 1 calc R U . . .
H2B H 1.422612 0.437503 0.480655 0.032 Uiso 1 1 calc R U . . .
C3 C 1.3993(2) 0.5378(2) 0.5944(2) 0.0292(8) Uani 1 1 d . . . . .
H3A H 1.356591 0.576563 0.613290 0.035 Uiso 1 1 calc R U . . .
H3B H 1.416114 0.563054 0.544327 0.035 Uiso 1 1 calc R U . . .
C4 C 1.4908(2) 0.5266(2) 0.6687(2) 0.0341(9) Uani 1 1 d . . . . .
H4A H 1.521981 0.580040 0.684544 0.041 Uiso 1 1 calc R U . . .
H4B H 1.474823 0.503086 0.719213 0.041 Uiso 1 1 calc R U . . .
H4C H 1.534430 0.489558 0.650154 0.041 Uiso 1 1 calc R U . . .
C5 C 1.2805(2) 0.43199(19) 0.6048(2) 0.0209(7) Uani 1 1 d . . . . .
C6 C 1.2197(2) 0.36621(19) 0.5700(2) 0.0213(7) Uani 1 1 d . . . . .
H6 H 1.223012 0.340806 0.517520 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1543(2) 0.33803(18) 0.6127(2) 0.0203(7) Uani 1 1 d . . . . .
C8 C 1.0185(2) 0.25243(19) 0.5973(2) 0.0200(7) Uani 1 1 d . . . . .
C9 C 0.9601(2) 0.19214(19) 0.5481(2) 0.0219(7) Uani 1 1 d . . . . .
H9 H 0.977260 0.166612 0.501305 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8766(2) 0.16930(18) 0.56755(19) 0.0184(6) Uani 1 1 d . . . . .
C11 C 0.7525(2) 0.07009(19) 0.5478(2) 0.0211(7) Uani 1 1 d . . . . .
C12 C 0.7216(2) -0.00560(19) 0.5134(2) 0.0244(7) Uani 1 1 d . . . . .
H12 H 0.750892 -0.030425 0.473662 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6466(2) -0.04725(19) 0.5364(2) 0.0241(7) Uani 1 1 d . . . . .
C14 C 0.6699(3) -0.1716(2) 0.4566(2) 0.0291(8) Uani 1 1 d . . . . .
H14A H 0.662796 -0.230887 0.467248 0.035 Uiso 1 1 calc R U . . .
H14B H 0.738968 -0.157889 0.478416 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6363(3) -0.1558(3) 0.3590(2) 0.0462(11) Uani 1 1 d . . . . .
H15A H 0.674266 -0.189115 0.329927 0.055 Uiso 1 1 calc R U . . .
H15B H 0.568368 -0.170534 0.336525 0.055 Uiso 1 1 calc R U . . .
H15C H 0.644609 -0.097470 0.347704 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5474(2) -0.1701(2) 0.5385(2) 0.0283(8) Uani 1 1 d . . . . .
H16A H 0.518081 -0.213767 0.496312 0.034 Uiso 1 1 calc R U . . .
H16B H 0.495574 -0.132080 0.542498 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5911(3) -0.2088(2) 0.6270(3) 0.0356(9) Uani 1 1 d . . . . .
H17A H 0.541180 -0.238090 0.645442 0.043 Uiso 1 1 calc R U . . .
H17B H 0.641408 -0.247548 0.623293 0.043 Uiso 1 1 calc R U . . .
H17C H 0.618887 -0.165811 0.669509 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6023(2) -0.0046(2) 0.5918(2) 0.0247(7) Uani 1 1 d . . . . .
H18 H 0.549392 -0.028792 0.606491 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6351(2) 0.07181(19) 0.6248(2) 0.0215(7) Uani 1 1 d . . . . .
H19 H 0.603868 0.098928 0.661753 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7125(2) 0.11060(18) 0.6057(2) 0.0205(7) Uani 1 1 d . . . . .
C21 C 0.7463(2) 0.19531(18) 0.63882(19) 0.0193(6) Uani 1 1 d . . . . .
C22 C 0.7335(2) 0.21691(18) 0.72734(19) 0.0190(6) Uani 1 1 d . . . . .
C23 C 0.7797(2) 0.1841(2) 0.8090(2) 0.0234(7) Uani 1 1 d . . . . .
H23 H 0.827509 0.142882 0.816032 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7526(3) 0.2145(2) 0.8793(2) 0.0304(8) Uani 1 1 d . . . . .
H24 H 0.782806 0.193668 0.935924 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6820(3) 0.2748(2) 0.8692(2) 0.0335(9) Uani 1 1 d . . . . .
H25 H 0.664104 0.293224 0.918773 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6375(3) 0.3084(2) 0.7882(2) 0.0295(8) Uani 1 1 d . . . . .
H26 H 0.590753 0.350618 0.781008 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6652(2) 0.27679(19) 0.7179(2) 0.0226(7) Uani 1 1 d . . . . .
C28 C 0.6310(2) 0.30069(19) 0.6253(2) 0.0224(7) Uani 1 1 d . . . . .
C29 C 0.8454(2) 0.21036(18) 0.63070(19) 0.0183(6) Uani 1 1 d . . . . .
C30 C 0.9078(2) 0.26853(18) 0.6819(2) 0.0197(7) Uani 1 1 d . . . . .
H30 H 0.889594 0.295273 0.727564 0.024 Uiso 1 1 calc R U . . .
C31 C 0.9953(2) 0.28824(18) 0.66794(19) 0.0184(6) Uani 1 1 d . . . . .
C32 C 1.0673(2) 0.34608(19) 0.7302(2) 0.0211(7) Uani 1 1 d . . . . .
C33 C 1.0164(2) 0.41836(18) 0.7609(2) 0.0203(7) Uani 1 1 d . . . . .
C34 C 0.9987(2) 0.4159(2) 0.8418(2) 0.0276(8) Uani 1 1 d . . . . .
H34 H 1.019932 0.369970 0.878855 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9505(3) 0.4795(2) 0.8695(2) 0.0345(9) Uani 1 1 d . . . . .
H35 H 0.937457 0.475820 0.924302 0.041 Uiso 1 1 calc R U . . .
C36 C 0.9219(3) 0.5468(2) 0.8186(2) 0.0317(8) Uani 1 1 d . . . . .
H36 H 0.888680 0.589920 0.837729 0.038 Uiso 1 1 calc R U . . .
C37 C 0.9414(2) 0.5526(2) 0.7381(2) 0.0283(8) Uani 1 1 d . . . . .
H37 H 0.925192 0.601100 0.704137 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9845(2) 0.4872(2) 0.7082(2) 0.0240(7) Uani 1 1 d . . . . .
C39 C 0.9907(2) 0.4941(2) 0.6164(2) 0.0241(7) Uani 1 1 d . . . . .
C40 C 1.1175(2) 0.2945(2) 0.8063(2) 0.0244(7) Uani 1 1 d . . . . .
C41 C 1.1433(2) 0.37519(19) 0.6876(2) 0.0202(7) Uani 1 1 d . . . . .
C42 C 1.2054(2) 0.4397(2) 0.7226(2) 0.0231(7) Uani 1 1 d . . . . .
H42 H 1.201671 0.464745 0.775213 0.028 Uiso 1 1 calc R U . . .
C43 C 1.2723(2) 0.4683(2) 0.6829(2) 0.0258(7) Uani 1 1 d . . . . .
H43 H 1.313041 0.512766 0.708139 0.031 Uiso 1 1 calc R U . . .
H5 H 1.024(3) 0.571(3) 0.532(3) 0.066(14) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 C8 1.360(4) . ?
O1 C7 1.395(4) . ?
O2 C10 1.379(4) . ?
O2 C11 1.391(4) . ?
O3 C28 1.221(4) . ?
O4 C28 1.357(4) . ?
O4 C21 1.516(4) . ?
O5 C39 1.305(4) . ?
O5 H5 1.05(5) . ?
O6 C39 1.239(4) . ?
N1 C5 1.380(4) . ?
N1 C3 1.459(4) . ?
N1 C2 1.459(4) . ?
N2 C13 1.375(4) . ?
N2 C14 1.455(4) . ?
N2 C16 1.472(4) . ?
N3 C40 1.161(4) . ?
C1 C2 1.510(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.399(4) . ?
C5 C43 1.418(4) . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C41 1.393(4) . ?
C8 C9 1.388(4) . ?
C8 C31 1.395(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C29 1.390(4) . ?
C11 C12 1.372(4) . ?
C11 C20 1.390(4) . ?
C12 C13 1.416(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.417(5) . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.516(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.509(4) . ?
C21 C29 1.503(4) . ?
C21 C22 1.521(4) . ?
C22 C27 1.368(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.476(4) . ?
C29 C30 1.403(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.544(4) . ?
C32 C40 1.490(5) . ?
C32 C41 1.527(4) . ?
C32 C33 1.542(4) . ?
C33 C34 1.390(4) . ?
C33 C38 1.401(4) . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.358(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.500(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 118.6(2) . . ?
C10 O2 C11 118.0(2) . . ?
C28 O4 C21 110.6(2) . . ?
C39 O5 H5 116(3) . . ?
C5 N1 C3 121.5(3) . . ?
C5 N1 C2 121.4(3) . . ?
C3 N1 C2 116.4(3) . . ?
C13 N2 C14 121.3(3) . . ?
C13 N2 C16 120.4(3) . . ?
C14 N2 C16 116.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 112.6(3) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 114.2(3) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 122.1(3) . . ?
N1 C5 C43 120.0(3) . . ?
C6 C5 C43 117.9(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C41 C7 O1 122.3(3) . . ?
C41 C7 C6 122.6(3) . . ?
O1 C7 C6 115.1(3) . . ?
O1 C8 C9 115.7(3) . . ?
O1 C8 C31 123.8(3) . . ?
C9 C8 C31 120.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O2 C10 C9 116.2(3) . . ?
O2 C10 C29 122.4(3) . . ?
C9 C10 C29 121.3(3) . . ?
C12 C11 C20 122.8(3) . . ?
C12 C11 O2 115.5(3) . . ?
C20 C11 O2 121.7(3) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C13 C12 121.8(3) . . ?
N2 C13 C18 121.7(3) . . ?
C12 C13 C18 116.5(3) . . ?
N2 C14 C15 113.5(3) . . ?
N2 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 113.2(3) . . ?
N2 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C11 C20 C19 116.4(3) . . ?
C11 C20 C21 120.8(3) . . ?
C19 C20 C21 122.5(3) . . ?
C29 C21 C20 110.0(3) . . ?
C29 C21 O4 106.9(2) . . ?
C20 C21 O4 107.5(2) . . ?
C29 C21 C22 114.5(3) . . ?
C20 C21 C22 115.2(2) . . ?
O4 C21 C22 101.8(2) . . ?
C27 C22 C23 121.1(3) . . ?
C27 C22 C21 109.7(3) . . ?
C23 C22 C21 129.2(3) . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 116.4(3) . . ?
C25 C26 H26 121.8 . . ?
C27 C26 H26 121.8 . . ?
C22 C27 C26 122.6(3) . . ?
C22 C27 C28 109.1(3) . . ?
C26 C27 C28 128.3(3) . . ?
O3 C28 O4 121.1(3) . . ?
O3 C28 C27 130.3(3) . . ?
O4 C28 C27 108.6(3) . . ?
C10 C29 C30 117.4(3) . . ?
C10 C29 C21 120.1(3) . . ?
C30 C29 C21 122.4(3) . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C8 118.4(3) . . ?
C30 C31 C32 121.4(3) . . ?
C8 C31 C32 120.2(3) . . ?
C40 C32 C41 106.9(3) . . ?
C40 C32 C33 109.7(2) . . ?
C41 C32 C33 112.2(2) . . ?
C40 C32 C31 105.6(2) . . ?
C41 C32 C31 110.2(2) . . ?
C33 C32 C31 111.9(3) . . ?
C34 C33 C38 117.9(3) . . ?
C34 C33 C32 120.4(3) . . ?
C38 C33 C32 121.7(3) . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 C39 116.1(3) . . ?
C33 C38 C39 123.2(3) . . ?
O6 C39 O5 123.3(3) . . ?
O6 C39 C38 121.8(3) . . ?
O5 C39 C38 114.7(3) . . ?
N3 C40 C32 176.3(3) . . ?
C7 C41 C42 117.0(3) . . ?
C7 C41 C32 121.5(3) . . ?
C42 C41 C32 121.4(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C5 120.7(3) . . ?
C42 C43 H43 119.7 . . ?
C5 C43 H43 119.7 . . ?

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
C5 N1 C2 C1 82.8(4) . . . . ?
C3 N1 C2 C1 -88.3(4) . . . . ?
C5 N1 C3 C4 86.6(4) . . . . ?
C2 N1 C3 C4 -102.2(3) . . . . ?
C3 N1 C5 C6 170.4(3) . . . . ?
C2 N1 C5 C6 -0.3(5) . . . . ?
C3 N1 C5 C43 -9.3(5) . . . . ?
C2 N1 C5 C43 180.0(3) . . . . ?
N1 C5 C6 C7 179.7(3) . . . . ?
C43 C5 C6 C7 -0.6(5) . . . . ?
C8 O1 C7 C41 14.7(4) . . . . ?
C8 O1 C7 C6 -163.9(3) . . . . ?
C5 C6 C7 C41 2.9(5) . . . . ?
C5 C6 C7 O1 -178.4(3) . . . . ?
C7 O1 C8 C9 171.8(3) . . . . ?
C7 O1 C8 C31 -10.4(4) . . . . ?
O1 C8 C9 C10 -180.0(3) . . . . ?
C31 C8 C9 C10 2.1(5) . . . . ?
C11 O2 C10 C9 168.6(3) . . . . ?
C11 O2 C10 C29 -12.2(4) . . . . ?
C8 C9 C10 O2 -175.1(3) . . . . ?
C8 C9 C10 C29 5.6(5) . . . . ?
C10 O2 C11 C12 -164.0(3) . . . . ?
C10 O2 C11 C20 16.7(4) . . . . ?
C20 C11 C12 C13 -0.6(5) . . . . ?
O2 C11 C12 C13 -179.9(3) . . . . ?
C14 N2 C13 C12 7.6(5) . . . . ?
C16 N2 C13 C12 172.9(3) . . . . ?
C14 N2 C13 C18 -173.2(3) . . . . ?
C16 N2 C13 C18 -8.0(5) . . . . ?
C11 C12 C13 N2 -177.1(3) . . . . ?
C11 C12 C13 C18 3.7(5) . . . . ?
C13 N2 C14 C15 -88.7(4) . . . . ?
C16 N2 C14 C15 105.5(3) . . . . ?
C13 N2 C16 C17 -78.5(4) . . . . ?
C14 N2 C16 C17 87.5(4) . . . . ?
N2 C13 C18 C19 177.4(3) . . . . ?
C12 C13 C18 C19 -3.4(5) . . . . ?
C13 C18 C19 C20 0.0(5) . . . . ?
C12 C11 C20 C19 -2.8(5) . . . . ?
O2 C11 C20 C19 176.5(3) . . . . ?
C12 C11 C20 C21 -177.4(3) . . . . ?
O2 C11 C20 C21 1.8(5) . . . . ?
C18 C19 C20 C11 3.1(5) . . . . ?
C18 C19 C20 C21 177.7(3) . . . . ?
C11 C20 C21 C29 -22.2(4) . . . . ?
C19 C20 C21 C29 163.4(3) . . . . ?
C11 C20 C21 O4 93.9(3) . . . . ?
C19 C20 C21 O4 -80.4(3) . . . . ?
C11 C20 C21 C22 -153.5(3) . . . . ?
C19 C20 C21 C22 32.2(4) . . . . ?
C28 O4 C21 C29 -125.7(3) . . . . ?
C28 O4 C21 C20 116.2(3) . . . . ?
C28 O4 C21 C22 -5.3(3) . . . . ?
C29 C21 C22 C27 119.1(3) . . . . ?
C20 C21 C22 C27 -111.8(3) . . . . ?
O4 C21 C22 C27 4.2(3) . . . . ?
C29 C21 C22 C23 -61.4(4) . . . . ?
C20 C21 C22 C23 67.7(4) . . . . ?
O4 C21 C22 C23 -176.4(3) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C21 C22 C27 C26 179.3(3) . . . . ?
C23 C22 C27 C28 178.7(3) . . . . ?
C21 C22 C27 C28 -1.9(3) . . . . ?
C25 C26 C27 C22 -1.0(5) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C21 O4 C28 O3 -176.6(3) . . . . ?
C21 O4 C28 C27 4.4(3) . . . . ?
C22 C27 C28 O3 179.5(3) . . . . ?
C26 C27 C28 O3 -1.7(6) . . . . ?
C22 C27 C28 O4 -1.6(4) . . . . ?
C26 C27 C28 O4 177.1(3) . . . . ?
O2 C10 C29 C30 172.6(3) . . . . ?
C9 C10 C29 C30 -8.2(4) . . . . ?
O2 C10 C29 C21 -10.8(4) . . . . ?
C9 C10 C29 C21 168.4(3) . . . . ?
C20 C21 C29 C10 26.5(4) . . . . ?
O4 C21 C29 C10 -89.9(3) . . . . ?
C22 C21 C29 C10 158.2(3) . . . . ?
C20 C21 C29 C30 -157.0(3) . . . . ?
O4 C21 C29 C30 86.5(3) . . . . ?
C22 C21 C29 C30 -25.4(4) . . . . ?
C10 C29 C30 C31 3.3(4) . . . . ?
C21 C29 C30 C31 -173.2(3) . . . . ?
C29 C30 C31 C8 4.0(4) . . . . ?
C29 C30 C31 C32 -174.1(3) . . . . ?
O1 C8 C31 C30 175.5(3) . . . . ?
C9 C8 C31 C30 -6.7(5) . . . . ?
O1 C8 C31 C32 -6.4(5) . . . . ?
C9 C8 C31 C32 171.4(3) . . . . ?
C30 C31 C32 C40 80.0(3) . . . . ?
C8 C31 C32 C40 -98.1(3) . . . . ?
C30 C31 C32 C41 -164.9(3) . . . . ?
C8 C31 C32 C41 17.0(4) . . . . ?
C30 C31 C32 C33 -39.4(4) . . . . ?
C8 C31 C32 C33 142.6(3) . . . . ?
C40 C32 C33 C34 -17.9(4) . . . . ?
C41 C32 C33 C34 -136.6(3) . . . . ?
C31 C32 C33 C34 99.0(3) . . . . ?
C40 C32 C33 C38 163.6(3) . . . . ?
C41 C32 C33 C38 44.9(4) . . . . ?
C31 C32 C33 C38 -79.5(3) . . . . ?
C38 C33 C34 C35 0.4(5) . . . . ?
C32 C33 C34 C35 -178.2(3) . . . . ?
C33 C34 C35 C36 -1.9(5) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C35 C36 C37 C38 4.1(5) . . . . ?
C36 C37 C38 C33 -5.6(5) . . . . ?
C36 C37 C38 C39 172.0(3) . . . . ?
C34 C33 C38 C37 3.4(5) . . . . ?
C32 C33 C38 C37 -178.1(3) . . . . ?
C34 C33 C38 C39 -174.1(3) . . . . ?
C32 C33 C38 C39 4.4(5) . . . . ?
C37 C38 C39 O6 -129.9(3) . . . . ?
C33 C38 C39 O6 47.7(5) . . . . ?
C37 C38 C39 O5 46.2(4) . . . . ?
C33 C38 C39 O5 -136.3(3) . . . . ?
O1 C7 C41 C42 177.5(3) . . . . ?
C6 C7 C41 C42 -4.0(5) . . . . ?
O1 C7 C41 C32 -2.0(5) . . . . ?
C6 C7 C41 C32 176.6(3) . . . . ?
C40 C32 C41 C7 101.2(3) . . . . ?
C33 C32 C41 C7 -138.4(3) . . . . ?
C31 C32 C41 C7 -13.1(4) . . . . ?
C40 C32 C41 C42 -78.2(4) . . . . ?
C33 C32 C41 C42 42.2(4) . . . . ?
C31 C32 C41 C42 167.5(3) . . . . ?
C7 C41 C42 C43 2.8(5) . . . . ?
C32 C41 C42 C43 -177.8(3) . . . . ?
C41 C42 C43 C5 -0.6(5) . . . . ?
N1 C5 C43 C42 179.2(3) . . . . ?
C6 C5 C43 C42 -0.5(5) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5 O6 . . 3_766 2.628(4) 1.08(6) 1.58(6) 164(4) no

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


