# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_PEPDI
_database_code_depnum_ccdc_archive 'CCDC 1904014'
loop_
_audit_author_name
_audit_author_address
'Ryonosuke Sato'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C92 H72 N4 O8'
_chemical_formula_moiety         'C20 H12, 2(C36 H30 N2 O4)'
_chemical_formula_weight         1361.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.2009(8)
_cell_length_b                   11.2819(8)
_cell_length_c                   14.5900(12)
_cell_angle_alpha                100.549(3)
_cell_angle_beta                 98.728(5)
_cell_angle_gamma                95.222(5)
_cell_volume                     1619.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1057
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      66.78
_cell_measurement_temperature    270
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.018
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716.00
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.987

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

_diffrn_ambient_temperature      270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19072
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_theta_max         68.223
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5698
_reflns_number_gt                2260
_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          0.1499
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2213
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5698
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1622P)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         0.54
_refine_diff_density_min         -0.39
_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 0.1267(3) 0.0339(3) 0.10393(19) 0.0808(9) Uani 1 1 d . . . . .
O2 O -0.0814(3) 0.2377(2) 0.32938(18) 0.0732(8) Uani 1 1 d . . . . .
O3 O 1.0606(3) 0.1096(2) 0.65508(17) 0.0737(8) Uani 1 1 d . . . . .
O4 O 0.8699(3) 0.3709(2) 0.85845(19) 0.0774(9) Uani 1 1 d . . . . .
N1 N 0.0165(3) 0.1300(3) 0.2155(2) 0.0587(8) Uani 1 1 d . . . . .
N2 N 0.9686(3) 0.2416(3) 0.7586(2) 0.0628(9) Uani 1 1 d . . . . .
C1 C 0.2852(6) 0.4565(4) 0.3422(4) 0.0807(13) Uani 1 1 d . . . . .
C2 C 0.3062(6) 0.3996(4) 0.2518(4) 0.0925(15) Uani 1 1 d . . . . .
H2 H 0.236726 0.385711 0.200414 0.111 Uiso 1 1 calc R U . . .
C3 C 0.4283(6) 0.3651(4) 0.2398(4) 0.1025(17) Uani 1 1 d . . . . .
H3 H 0.441341 0.327597 0.180130 0.123 Uiso 1 1 calc R U . . .
C4 C 0.5338(5) 0.3854(4) 0.3159(4) 0.0925(15) Uani 1 1 d . . . . .
H4 H 0.616003 0.361151 0.305850 0.111 Uiso 1 1 calc R U . . .
C5 C 0.5194(5) 0.4410(4) 0.4067(3) 0.0762(13) Uani 1 1 d . . . . .
C6 C 0.3927(5) 0.4772(3) 0.4200(3) 0.0724(12) Uani 1 1 d . . . . .
C7 C 0.3700(5) 0.5372(4) 0.5119(4) 0.0783(13) Uani 1 1 d . . . . .
C8 C 0.2453(6) 0.5715(4) 0.5201(4) 0.0902(15) Uani 1 1 d . . . . .
H8 H 0.230168 0.610884 0.578704 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1416(6) 0.5485(4) 0.4431(4) 0.0968(16) Uani 1 1 d . . . . .
H9 H 0.058539 0.572191 0.451534 0.116 Uiso 1 1 calc R U . . .
C10 C 0.1586(5) 0.4918(4) 0.3550(4) 0.0908(15) Uani 1 1 d . . . . .
H10 H 0.087959 0.476675 0.304342 0.109 Uiso 1 1 calc R U . . .
C11 C -0.1147(4) 0.2520(3) 0.1167(3) 0.0712(12) Uani 1 1 d . . . . .
H11A H -0.030747 0.285441 0.102551 0.085 Uiso 1 1 calc R U . . .
H11B H -0.135840 0.306547 0.170471 0.085 Uiso 1 1 calc R U . . .
C12 C -0.2248(4) 0.2405(4) 0.0316(3) 0.0780(12) Uani 1 1 d . . . . .
H12A H -0.236031 0.320434 0.018082 0.094 Uiso 1 1 calc R U . . .
H12B H -0.199758 0.191416 -0.023406 0.094 Uiso 1 1 calc R U . . .
C13 C -0.3559(4) 0.1826(4) 0.0502(3) 0.0860(14) Uani 1 1 d . . . . .
H13A H -0.423638 0.172914 -0.005860 0.103 Uiso 1 1 calc R U . . .
H13B H -0.384976 0.235505 0.101469 0.103 Uiso 1 1 calc R U . . .
C14 C -0.3412(4) 0.0592(4) 0.0761(3) 0.0785(12) Uani 1 1 d . . . . .
H14A H -0.319621 0.004018 0.022768 0.094 Uiso 1 1 calc R U . . .
H14B H -0.425296 0.025799 0.089987 0.094 Uiso 1 1 calc R U . . .
C15 C -0.2317(4) 0.0702(3) 0.1618(3) 0.0722(12) Uani 1 1 d . . . . .
H15A H -0.220506 -0.009564 0.175591 0.087 Uiso 1 1 calc R U . . .
H15B H -0.256076 0.120108 0.216702 0.087 Uiso 1 1 calc R U . . .
C16 C -0.1013(4) 0.1278(3) 0.1405(3) 0.0615(10) Uani 1 1 d . . . . .
H16 H -0.083985 0.075814 0.083075 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1282(4) 0.0793(3) 0.1873(3) 0.0619(10) Uani 1 1 d . . . . .
C18 C 0.0145(4) 0.1875(3) 0.3086(3) 0.0603(10) Uani 1 1 d . . . . .
C19 C 0.2479(4) 0.0838(3) 0.2595(2) 0.0549(9) Uani 1 1 d . . . . .
C20 C 0.1348(4) 0.1887(3) 0.3801(3) 0.0555(10) Uani 1 1 d . . . . .
C21 C 0.3596(4) 0.0356(3) 0.2340(3) 0.0602(10) Uani 1 1 d . . . . .
H21 H 0.358037 -0.003351 0.171773 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2494(4) 0.1401(3) 0.3545(2) 0.0506(9) Uani 1 1 d . . . . .
C23 C 0.1365(4) 0.2426(3) 0.4731(3) 0.0590(10) Uani 1 1 d . . . . .
H23 H 0.060102 0.272948 0.490369 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4748(4) 0.0451(3) 0.3011(3) 0.0593(10) Uani 1 1 d . . . . .
H24 H 0.549411 0.012676 0.282351 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3668(4) 0.1497(3) 0.4229(2) 0.0500(9) Uani 1 1 d . . . . .
C26 C 0.2496(4) 0.2526(3) 0.5413(3) 0.0603(10) Uani 1 1 d . . . . .
H26 H 0.247466 0.289240 0.603519 0.072 Uiso 1 1 calc R U . . .
C27 C 0.4820(4) 0.1013(3) 0.3947(2) 0.0510(9) Uani 1 1 d . . . . .
C28 C 0.3662(4) 0.2088(3) 0.5185(2) 0.0513(9) Uani 1 1 d . . . . .
C29 C 0.6045(4) 0.1155(3) 0.4649(2) 0.0517(9) Uani 1 1 d . . . . .
C30 C 0.4881(4) 0.2217(3) 0.5884(2) 0.0540(9) Uani 1 1 d . . . . .
C31 C 0.7219(4) 0.0715(3) 0.4427(2) 0.0555(10) Uani 1 1 d . . . . .
H31 H 0.723067 0.031495 0.381167 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6041(4) 0.1762(3) 0.5602(2) 0.0507(9) Uani 1 1 d . . . . .
C33 C 0.4951(4) 0.2790(3) 0.6826(3) 0.0632(10) Uani 1 1 d . . . . .
H33 H 0.417812 0.303264 0.702988 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8363(4) 0.0860(3) 0.5101(3) 0.0592(10) Uani 1 1 d . . . . .
H34 H 0.912634 0.054914 0.493326 0.071 Uiso 1 1 calc R U . . .
C35 C 0.7228(4) 0.1938(3) 0.6274(2) 0.0526(9) Uani 1 1 d . . . . .
C36 C 0.6142(4) 0.3008(3) 0.7469(3) 0.0667(11) Uani 1 1 d . . . . .
H36 H 0.616602 0.343444 0.808180 0.080 Uiso 1 1 calc R U . . .
C37 C 0.8388(4) 0.1460(3) 0.6017(2) 0.0536(9) Uani 1 1 d . . . . .
C38 C 0.7299(4) 0.2593(3) 0.7202(3) 0.0577(10) Uani 1 1 d . . . . .
C39 C 0.9648(4) 0.1614(4) 0.6716(3) 0.0614(11) Uani 1 1 d . . . . .
C40 C 0.8582(4) 0.2960(4) 0.7851(3) 0.0645(11) Uani 1 1 d . . . . .
C41 C 1.1020(4) 0.2742(3) 0.8230(3) 0.0662(11) Uani 1 1 d . . . . .
H41 H 1.162153 0.222019 0.793649 0.079 Uiso 1 1 calc R U . . .
C42 C 1.1628(4) 0.4051(3) 0.8272(3) 0.0747(12) Uani 1 1 d . . . . .
H42A H 1.166208 0.417518 0.763485 0.090 Uiso 1 1 calc R U . . .
H42B H 1.106586 0.461337 0.855224 0.090 Uiso 1 1 calc R U . . .
C43 C 1.3019(4) 0.4304(4) 0.8849(3) 0.0861(14) Uani 1 1 d . . . . .
H43A H 1.335526 0.515132 0.890502 0.103 Uiso 1 1 calc R U . . .
H43B H 1.360574 0.381288 0.852325 0.103 Uiso 1 1 calc R U . . .
C44 C 1.3042(5) 0.4027(4) 0.9834(3) 0.0923(15) Uani 1 1 d . . . . .
H44A H 1.252837 0.457150 1.018562 0.111 Uiso 1 1 calc R U . . .
H44B H 1.395505 0.415531 1.017190 0.111 Uiso 1 1 calc R U . . .
C45 C 1.2454(4) 0.2716(4) 0.9759(3) 0.0837(14) Uani 1 1 d . . . . .
H45A H 1.300696 0.217329 0.944592 0.100 Uiso 1 1 calc R U . . .
H45B H 1.245085 0.255365 1.038888 0.100 Uiso 1 1 calc R U . . .
C46 C 1.1043(4) 0.2472(4) 0.9209(3) 0.0782(13) Uani 1 1 d . . . . .
H46A H 1.069804 0.162811 0.915909 0.094 Uiso 1 1 calc R U . . .
H46B H 1.047434 0.297591 0.954209 0.094 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 C17 1.228(4) . ?
O2 C18 1.223(4) . ?
O3 C39 1.216(4) . ?
O4 C40 1.219(4) . ?
N1 C18 1.399(4) . ?
N1 C17 1.402(4) . ?
N1 C16 1.494(4) . ?
N2 C40 1.402(5) . ?
N2 C39 1.410(4) . ?
N2 C41 1.505(4) . ?
C1 C2 1.414(6) . ?
C1 C10 1.414(6) . ?
C1 C6 1.423(6) . ?
C2 C3 1.365(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(6) . ?
C5 C7 1.476(6) 2_666 ?
C6 C7 1.449(6) . ?
C7 C8 1.379(6) . ?
C8 C9 1.390(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.516(5) . ?
C11 C12 1.521(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.521(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.527(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9800 . ?
C17 C19 1.477(5) . ?
C18 C20 1.482(5) . ?
C19 C21 1.378(5) . ?
C19 C22 1.412(4) . ?
C20 C23 1.378(4) . ?
C20 C22 1.407(5) . ?
C21 C24 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C25 1.420(5) . ?
C23 C26 1.386(5) . ?
C23 H23 0.9300 . ?
C24 C27 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C27 1.424(5) . ?
C25 C28 1.433(4) . ?
C26 C28 1.392(5) . ?
C26 H26 0.9300 . ?
C27 C29 1.467(5) . ?
C28 C30 1.461(5) . ?
C29 C31 1.398(4) . ?
C29 C32 1.434(4) . ?
C30 C33 1.396(5) . ?
C30 C32 1.420(5) . ?
C31 C34 1.384(4) . ?
C31 H31 0.9300 . ?
C32 C35 1.411(5) . ?
C33 C36 1.390(5) . ?
C33 H33 0.9300 . ?
C34 C37 1.379(4) . ?
C34 H34 0.9300 . ?
C35 C38 1.406(4) . ?
C35 C37 1.417(5) . ?
C36 C38 1.392(5) . ?
C36 H36 0.9300 . ?
C37 C39 1.490(5) . ?
C38 C40 1.471(5) . ?
C41 C46 1.511(5) . ?
C41 C42 1.535(5) . ?
C41 H41 0.9800 . ?
C42 C43 1.510(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.523(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.523(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.512(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N1 C17 122.9(3) . . ?
C18 N1 C16 119.4(3) . . ?
C17 N1 C16 117.5(3) . . ?
C40 N2 C39 123.9(3) . . ?
C40 N2 C41 119.3(3) . . ?
C39 N2 C41 116.8(3) . . ?
C2 C1 C10 120.3(6) . . ?
C2 C1 C6 119.2(5) . . ?
C10 C1 C6 120.5(5) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 C7 122.5(5) . 2_666 ?
C6 C5 C7 119.7(4) . 2_666 ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 121.3(5) . . ?
C1 C6 C7 118.4(5) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C5 122.4(5) . 2_666 ?
C6 C7 C5 119.0(5) . 2_666 ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C1 119.1(5) . . ?
C9 C10 H10 120.5 . . ?
C1 C10 H10 120.5 . . ?
C16 C11 C12 109.5(3) . . ?
C16 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C16 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 110.8(3) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.3(3) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 108.9(3) . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 C11 112.2(3) . . ?
N1 C16 C15 113.4(3) . . ?
C11 C16 C15 111.8(3) . . ?
N1 C16 H16 106.3 . . ?
C11 C16 H16 106.3 . . ?
C15 C16 H16 106.3 . . ?
O1 C17 N1 120.4(4) . . ?
O1 C17 C19 120.8(4) . . ?
N1 C17 C19 118.8(3) . . ?
O2 C18 N1 121.1(4) . . ?
O2 C18 C20 121.6(4) . . ?
N1 C18 C20 117.3(4) . . ?
C21 C19 C22 119.8(4) . . ?
C21 C19 C17 120.2(4) . . ?
C22 C19 C17 120.0(4) . . ?
C23 C20 C22 119.2(4) . . ?
C23 C20 C18 119.3(4) . . ?
C22 C20 C18 121.4(3) . . ?
C19 C21 C24 120.2(4) . . ?
C19 C21 H21 119.9 . . ?
C24 C21 H21 119.9 . . ?
C20 C22 C19 119.5(4) . . ?
C20 C22 C25 120.5(3) . . ?
C19 C22 C25 120.0(4) . . ?
C20 C23 C26 121.4(4) . . ?
C20 C23 H23 119.3 . . ?
C26 C23 H23 119.3 . . ?
C27 C24 C21 122.2(4) . . ?
C27 C24 H24 118.9 . . ?
C21 C24 H24 118.9 . . ?
C22 C25 C27 119.3(3) . . ?
C22 C25 C28 118.9(4) . . ?
C27 C25 C28 121.8(3) . . ?
C23 C26 C28 121.2(4) . . ?
C23 C26 H26 119.4 . . ?
C28 C26 H26 119.4 . . ?
C24 C27 C25 118.5(3) . . ?
C24 C27 C29 122.5(4) . . ?
C25 C27 C29 119.0(3) . . ?
C26 C28 C25 118.7(4) . . ?
C26 C28 C30 122.3(3) . . ?
C25 C28 C30 118.9(4) . . ?
C31 C29 C32 118.5(3) . . ?
C31 C29 C27 122.5(3) . . ?
C32 C29 C27 119.0(4) . . ?
C33 C30 C32 118.4(4) . . ?
C33 C30 C28 122.1(4) . . ?
C32 C30 C28 119.5(3) . . ?
C34 C31 C29 121.5(3) . . ?
C34 C31 H31 119.3 . . ?
C29 C31 H31 119.3 . . ?
C35 C32 C30 119.0(3) . . ?
C35 C32 C29 119.3(4) . . ?
C30 C32 C29 121.7(4) . . ?
C36 C33 C30 121.9(4) . . ?
C36 C33 H33 119.0 . . ?
C30 C33 H33 119.0 . . ?
C37 C34 C31 120.9(4) . . ?
C37 C34 H34 119.5 . . ?
C31 C34 H34 119.5 . . ?
C38 C35 C32 121.5(4) . . ?
C38 C35 C37 118.5(4) . . ?
C32 C35 C37 120.0(3) . . ?
C33 C36 C38 120.5(4) . . ?
C33 C36 H36 119.8 . . ?
C38 C36 H36 119.8 . . ?
C34 C37 C35 119.7(4) . . ?
C34 C37 C39 119.2(4) . . ?
C35 C37 C39 121.2(3) . . ?
C36 C38 C35 118.5(4) . . ?
C36 C38 C40 119.6(4) . . ?
C35 C38 C40 121.5(4) . . ?
O3 C39 N2 121.2(4) . . ?
O3 C39 C37 122.5(4) . . ?
N2 C39 C37 116.3(4) . . ?
O4 C40 N2 120.8(4) . . ?
O4 C40 C38 122.3(4) . . ?
N2 C40 C38 117.0(4) . . ?
N2 C41 C46 114.9(3) . . ?
N2 C41 C42 112.4(3) . . ?
C46 C41 C42 111.6(3) . . ?
N2 C41 H41 105.7 . . ?
C46 C41 H41 105.7 . . ?
C42 C41 H41 105.7 . . ?
C43 C42 C41 110.8(3) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 111.8(4) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 110.0(3) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 111.2(3) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 110.3(3) . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?

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
C10 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C7 179.8(4) . . . 2_666 ?
C4 C5 C6 C1 0.0(6) . . . . ?
C7 C5 C6 C1 -179.9(3) 2_666 . . . ?
C4 C5 C6 C7 -179.0(3) . . . . ?
C7 C5 C6 C7 1.1(6) 2_666 . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C10 C1 C6 C5 179.7(3) . . . . ?
C2 C1 C6 C7 179.1(3) . . . . ?
C10 C1 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C1 C6 C7 C8 0.2(6) . . . . ?
C5 C6 C7 C5 -1.1(6) . . . 2_666 ?
C1 C6 C7 C5 179.9(3) . . . 2_666 ?
C6 C7 C8 C9 0.7(6) . . . . ?
C5 C7 C8 C9 -178.9(4) 2_666 . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C1 -0.4(7) . . . . ?
C2 C1 C10 C9 -179.0(4) . . . . ?
C6 C1 C10 C9 1.3(6) . . . . ?
C16 C11 C12 C13 56.6(4) . . . . ?
C11 C12 C13 C14 -56.6(5) . . . . ?
C12 C13 C14 C15 56.9(4) . . . . ?
C13 C14 C15 C16 -56.8(4) . . . . ?
C18 N1 C16 C11 70.7(4) . . . . ?
C17 N1 C16 C11 -105.7(4) . . . . ?
C18 N1 C16 C15 -57.3(4) . . . . ?
C17 N1 C16 C15 126.4(3) . . . . ?
C12 C11 C16 N1 172.7(3) . . . . ?
C12 C11 C16 C15 -58.6(4) . . . . ?
C14 C15 C16 N1 -173.4(3) . . . . ?
C14 C15 C16 C11 58.5(4) . . . . ?
C18 N1 C17 O1 -177.1(3) . . . . ?
C16 N1 C17 O1 -0.9(5) . . . . ?
C18 N1 C17 C19 1.7(5) . . . . ?
C16 N1 C17 C19 178.0(3) . . . . ?
C17 N1 C18 O2 175.1(3) . . . . ?
C16 N1 C18 O2 -1.1(5) . . . . ?
C17 N1 C18 C20 -2.9(5) . . . . ?
C16 N1 C18 C20 -179.1(3) . . . . ?
O1 C17 C19 C21 -0.7(5) . . . . ?
N1 C17 C19 C21 -179.5(3) . . . . ?
O1 C17 C19 C22 177.8(3) . . . . ?
N1 C17 C19 C22 -1.0(5) . . . . ?
O2 C18 C20 C23 3.0(5) . . . . ?
N1 C18 C20 C23 -178.9(3) . . . . ?
O2 C18 C20 C22 -174.4(3) . . . . ?
N1 C18 C20 C22 3.6(5) . . . . ?
C22 C19 C21 C24 -1.7(5) . . . . ?
C17 C19 C21 C24 176.8(3) . . . . ?
C23 C20 C22 C19 179.5(3) . . . . ?
C18 C20 C22 C19 -3.1(5) . . . . ?
C23 C20 C22 C25 -1.9(5) . . . . ?
C18 C20 C22 C25 175.6(3) . . . . ?
C21 C19 C22 C20 -179.7(3) . . . . ?
C17 C19 C22 C20 1.7(5) . . . . ?
C21 C19 C22 C25 1.6(5) . . . . ?
C17 C19 C22 C25 -176.9(3) . . . . ?
C22 C20 C23 C26 1.6(5) . . . . ?
C18 C20 C23 C26 -176.0(3) . . . . ?
C19 C21 C24 C27 0.6(5) . . . . ?
C20 C22 C25 C27 -179.1(3) . . . . ?
C19 C22 C25 C27 -0.4(5) . . . . ?
C20 C22 C25 C28 0.5(5) . . . . ?
C19 C22 C25 C28 179.1(3) . . . . ?
C20 C23 C26 C28 0.2(5) . . . . ?
C21 C24 C27 C25 0.6(5) . . . . ?
C21 C24 C27 C29 -177.8(3) . . . . ?
C22 C25 C27 C24 -0.7(5) . . . . ?
C28 C25 C27 C24 179.8(3) . . . . ?
C22 C25 C27 C29 177.8(3) . . . . ?
C28 C25 C27 C29 -1.8(5) . . . . ?
C23 C26 C28 C25 -1.6(5) . . . . ?
C23 C26 C28 C30 177.9(3) . . . . ?
C22 C25 C28 C26 1.3(5) . . . . ?
C27 C25 C28 C26 -179.2(3) . . . . ?
C22 C25 C28 C30 -178.3(3) . . . . ?
C27 C25 C28 C30 1.2(5) . . . . ?
C24 C27 C29 C31 -1.1(5) . . . . ?
C25 C27 C29 C31 -179.5(3) . . . . ?
C24 C27 C29 C32 179.1(3) . . . . ?
C25 C27 C29 C32 0.8(5) . . . . ?
C26 C28 C30 C33 0.0(5) . . . . ?
C25 C28 C30 C33 179.5(3) . . . . ?
C26 C28 C30 C32 -179.3(3) . . . . ?
C25 C28 C30 C32 0.3(5) . . . . ?
C32 C29 C31 C34 -0.3(5) . . . . ?
C27 C29 C31 C34 179.9(3) . . . . ?
C33 C30 C32 C35 -1.9(5) . . . . ?
C28 C30 C32 C35 177.4(3) . . . . ?
C33 C30 C32 C29 179.5(3) . . . . ?
C28 C30 C32 C29 -1.2(5) . . . . ?
C31 C29 C32 C35 2.3(5) . . . . ?
C27 C29 C32 C35 -177.9(3) . . . . ?
C31 C29 C32 C30 -179.0(3) . . . . ?
C27 C29 C32 C30 0.7(5) . . . . ?
C32 C30 C33 C36 5.1(5) . . . . ?
C28 C30 C33 C36 -174.2(3) . . . . ?
C29 C31 C34 C37 -0.7(5) . . . . ?
C30 C32 C35 C38 -2.6(5) . . . . ?
C29 C32 C35 C38 176.1(3) . . . . ?
C30 C32 C35 C37 178.1(3) . . . . ?
C29 C32 C35 C37 -3.3(5) . . . . ?
C30 C33 C36 C38 -3.8(5) . . . . ?
C31 C34 C37 C35 -0.2(5) . . . . ?
C31 C34 C37 C39 -179.0(3) . . . . ?
C38 C35 C37 C34 -177.2(3) . . . . ?
C32 C35 C37 C34 2.2(5) . . . . ?
C38 C35 C37 C39 1.6(5) . . . . ?
C32 C35 C37 C39 -179.0(3) . . . . ?
C33 C36 C38 C35 -0.8(5) . . . . ?
C33 C36 C38 C40 172.5(3) . . . . ?
C32 C35 C38 C36 3.9(5) . . . . ?
C37 C35 C38 C36 -176.7(3) . . . . ?
C32 C35 C38 C40 -169.2(3) . . . . ?
C37 C35 C38 C40 10.2(5) . . . . ?
C40 N2 C39 O3 -174.3(3) . . . . ?
C41 N2 C39 O3 9.0(5) . . . . ?
C40 N2 C39 C37 6.6(5) . . . . ?
C41 N2 C39 C37 -170.0(3) . . . . ?
C34 C37 C39 O3 -10.1(5) . . . . ?
C35 C37 C39 O3 171.1(3) . . . . ?
C34 C37 C39 N2 168.9(3) . . . . ?
C35 C37 C39 N2 -9.8(5) . . . . ?
C39 N2 C40 O4 -175.0(3) . . . . ?
C41 N2 C40 O4 1.5(5) . . . . ?
C39 N2 C40 C38 4.4(5) . . . . ?
C41 N2 C40 C38 -179.1(3) . . . . ?
C36 C38 C40 O4 -6.9(6) . . . . ?
C35 C38 C40 O4 166.1(3) . . . . ?
C36 C38 C40 N2 173.7(3) . . . . ?
C35 C38 C40 N2 -13.3(5) . . . . ?
C40 N2 C41 C46 59.7(4) . . . . ?
C39 N2 C41 C46 -123.5(4) . . . . ?
C40 N2 C41 C42 -69.3(4) . . . . ?
C39 N2 C41 C42 107.4(4) . . . . ?
N2 C41 C42 C43 -174.6(3) . . . . ?
C46 C41 C42 C43 54.7(5) . . . . ?
C41 C42 C43 C44 -54.6(5) . . . . ?
C42 C43 C44 C45 56.1(5) . . . . ?
C43 C44 C45 C46 -57.6(5) . . . . ?
N2 C41 C46 C45 174.3(3) . . . . ?
C42 C41 C46 C45 -56.2(5) . . . . ?
C44 C45 C46 C41 58.0(5) . . . . ?


#==============================================================================
# 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_COPDI
_database_code_depnum_ccdc_archive 'CCDC 1904015'
loop_
_audit_author_name
_audit_author_address
'Ryonosuke Sato'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C96 H72 N4 O8'
_chemical_formula_moiety         'C24 H12, 2(C36 H30 N2 O4)'
_chemical_formula_weight         1409.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.51253(19)
_cell_length_b                   11.3405(2)
_cell_length_c                   14.6657(3)
_cell_angle_alpha                98.3194(9)
_cell_angle_beta                 100.5763(9)
_cell_angle_gamma                98.4908(9)
_cell_volume                     1673.12(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2735
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      68.00
_cell_measurement_temperature    270
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            darkred
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740.00
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.985

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

_diffrn_ambient_temperature      270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14447
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_full        62.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5210
_reflns_number_gt                1978
_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          0.1282
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1124
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5210
_refine_ls_number_parameters     487
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0251P)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         0.30
_refine_diff_density_min         -0.25
_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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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 0.12757(19) 0.0394(2) 0.10207(15) 0.0647(7) Uani 1 1 d . . . . .
O2 O -0.05779(19) 0.22983(18) 0.32514(13) 0.0628(7) Uani 1 1 d . . . . .
O3 O 1.06295(19) 0.1158(2) 0.65236(14) 0.0667(7) Uani 1 1 d . . . . .
O4 O 0.89155(19) 0.35785(19) 0.85683(15) 0.0660(7) Uani 1 1 d . . . . .
N1 N 0.0275(2) 0.1262(2) 0.21334(17) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.9811(2) 0.2383(2) 0.75632(18) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.2478(4) 0.4926(3) 0.3878(3) 0.0587(11) Uani 1 1 d . . . . .
C2 C 0.2240(4) 0.4450(3) 0.2920(3) 0.0755(13) Uani 1 1 d . . . . .
H2 H 0.141214 0.442393 0.255139 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3180(4) 0.4019(3) 0.2503(3) 0.0697(12) Uani 1 1 d . . . . .
H3 H 0.298214 0.370655 0.186066 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4461(4) 0.4045(3) 0.3041(3) 0.0612(11) Uani 1 1 d . . . . .
C5 C 0.4744(4) 0.4525(3) 0.4024(2) 0.0459(9) Uani 1 1 d . . . . .
C6 C 0.3752(3) 0.4967(3) 0.4437(3) 0.0463(9) Uani 1 1 d . . . . .
C7 C 0.4003(3) 0.5438(3) 0.5407(3) 0.0455(9) Uani 1 1 d . . . . .
C8 C 0.3009(4) 0.5882(3) 0.5824(3) 0.0599(11) Uani 1 1 d . . . . .
C9 C 0.1789(4) 0.5839(3) 0.5263(4) 0.0788(14) Uani 1 1 d . . . . .
H9 H 0.114010 0.613312 0.553554 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1504(3) 0.5379(3) 0.4321(3) 0.0696(12) Uani 1 1 d . . . . .
H10 H 0.066964 0.536150 0.396553 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5460(5) 0.3626(3) 0.2661(3) 0.0816(14) Uani 1 1 d . . . . .
H11 H 0.528850 0.331512 0.201930 0.098 Uiso 1 1 calc R U . . .
C12 C 0.3317(4) 0.6351(3) 0.6815(3) 0.0753(13) Uani 1 1 d . . . . .
H12 H 0.268023 0.664258 0.710301 0.090 Uiso 1 1 calc R U . . .
C13 C -0.0974(3) 0.2504(3) 0.1128(2) 0.0542(10) Uani 1 1 d . . . . .
H13A H -0.112679 0.304383 0.165721 0.065 Uiso 1 1 calc R U . . .
H13B H -0.015036 0.284157 0.097831 0.065 Uiso 1 1 calc R U . . .
C14 C -0.2093(3) 0.2370(3) 0.0283(2) 0.0663(11) Uani 1 1 d . . . . .
H14A H -0.216979 0.316577 0.013319 0.080 Uiso 1 1 calc R U . . .
H14B H -0.188351 0.189181 -0.025519 0.080 Uiso 1 1 calc R U . . .
C15 C -0.3397(3) 0.1778(3) 0.0441(2) 0.0701(12) Uani 1 1 d . . . . .
H15A H -0.406016 0.166292 -0.013445 0.084 Uiso 1 1 calc R U . . .
H15B H -0.366795 0.229914 0.092750 0.084 Uiso 1 1 calc R U . . .
C16 C -0.3286(3) 0.0556(3) 0.0739(2) 0.0653(11) Uani 1 1 d . . . . .
H16A H -0.411402 0.021399 0.088069 0.078 Uiso 1 1 calc R U . . .
H16B H -0.312238 0.000632 0.021944 0.078 Uiso 1 1 calc R U . . .
C17 C -0.2191(3) 0.0665(3) 0.1595(2) 0.0578(10) Uani 1 1 d . . . . .
H17A H -0.238101 0.116214 0.213189 0.069 Uiso 1 1 calc R U . . .
H17B H -0.212398 -0.013024 0.174789 0.069 Uiso 1 1 calc R U . . .
C18 C -0.0907(3) 0.1236(3) 0.1382(2) 0.0485(10) Uani 1 1 d . . . . .
H18 H -0.078958 0.072439 0.081560 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1350(3) 0.0807(3) 0.1848(2) 0.0469(9) Uani 1 1 d . . . . .
C20 C 0.0336(3) 0.1823(3) 0.3064(2) 0.0458(9) Uani 1 1 d . . . . .
C21 C 0.2539(3) 0.0870(3) 0.2579(2) 0.0380(8) Uani 1 1 d . . . . .
C22 C 0.1519(3) 0.1829(3) 0.3778(2) 0.0387(8) Uani 1 1 d . . . . .
C23 C 0.3602(3) 0.0435(3) 0.2317(2) 0.0466(9) Uani 1 1 d . . . . .
H23 H 0.355086 0.008474 0.169465 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2605(3) 0.1385(2) 0.3522(2) 0.0360(8) Uani 1 1 d . . . . .
C25 C 0.1583(3) 0.2323(2) 0.4698(2) 0.0444(9) Uani 1 1 d . . . . .
H25 H 0.085677 0.260344 0.486777 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4756(3) 0.0523(2) 0.2992(2) 0.0440(9) Uani 1 1 d . . . . .
H26 H 0.546449 0.022438 0.280614 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3781(3) 0.1476(2) 0.4211(2) 0.0345(8) Uani 1 1 d . . . . .
C28 C 0.2717(3) 0.2411(2) 0.5381(2) 0.0450(9) Uani 1 1 d . . . . .
H28 H 0.273079 0.274405 0.600120 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4881(3) 0.1037(2) 0.3925(2) 0.0376(8) Uani 1 1 d . . . . .
C30 C 0.3828(3) 0.2015(2) 0.5160(2) 0.0359(8) Uani 1 1 d . . . . .
C31 C 0.6095(3) 0.1159(2) 0.4631(2) 0.0356(8) Uani 1 1 d . . . . .
C32 C 0.5052(3) 0.2138(3) 0.5858(2) 0.0370(8) Uani 1 1 d . . . . .
C33 C 0.7206(3) 0.0753(2) 0.4415(2) 0.0431(9) Uani 1 1 d . . . . .
H33 H 0.717433 0.037975 0.380112 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6160(3) 0.1726(2) 0.5577(2) 0.0379(8) Uani 1 1 d . . . . .
C35 C 0.5184(3) 0.2685(3) 0.6795(2) 0.0476(9) Uani 1 1 d . . . . .
H35 H 0.445633 0.292473 0.699398 0.057 Uiso 1 1 calc R U . . .
C36 C 0.8357(3) 0.0885(3) 0.5082(2) 0.0439(9) Uani 1 1 d . . . . .
H36 H 0.907355 0.058396 0.491407 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7354(3) 0.1893(3) 0.6251(2) 0.0377(8) Uani 1 1 d . . . . .
C38 C 0.6376(3) 0.2880(3) 0.7440(2) 0.0501(9) Uani 1 1 d . . . . .
H38 H 0.643931 0.326642 0.805470 0.060 Uiso 1 1 calc R U . . .
C39 C 0.8452(3) 0.1460(3) 0.5993(2) 0.0392(8) Uani 1 1 d . . . . .
C40 C 0.7460(3) 0.2507(3) 0.7174(2) 0.0419(9) Uani 1 1 d . . . . .
C41 C 0.9693(3) 0.1625(3) 0.6688(2) 0.0478(9) Uani 1 1 d . . . . .
C42 C 0.8751(3) 0.2866(3) 0.7823(2) 0.0525(10) Uani 1 1 d . . . . .
C43 C 1.1134(3) 0.2737(3) 0.8203(2) 0.0537(10) Uani 1 1 d . . . . .
H43 H 1.170873 0.226617 0.790858 0.064 Uiso 1 1 calc R U . . .
C44 C 1.1740(3) 0.4070(3) 0.8271(2) 0.0719(12) Uani 1 1 d . . . . .
H44A H 1.175366 0.423955 0.764313 0.086 Uiso 1 1 calc R U . . .
H44B H 1.119863 0.458114 0.855021 0.086 Uiso 1 1 calc R U . . .
C45 C 1.3119(3) 0.4367(3) 0.8858(3) 0.0825(13) Uani 1 1 d . . . . .
H45A H 1.344706 0.522838 0.893083 0.099 Uiso 1 1 calc R U . . .
H45B H 1.368696 0.393608 0.853618 0.099 Uiso 1 1 calc R U . . .
C46 C 1.3160(3) 0.4019(4) 0.9825(3) 0.0820(13) Uani 1 1 d . . . . .
H46A H 1.265381 0.449978 1.016923 0.098 Uiso 1 1 calc R U . . .
H46B H 1.406205 0.418716 1.017824 0.098 Uiso 1 1 calc R U . . .
C47 C 1.2600(3) 0.2680(3) 0.9729(2) 0.0692(12) Uani 1 1 d . . . . .
H47A H 1.262944 0.247102 1.035028 0.083 Uiso 1 1 calc R U . . .
H47B H 1.312965 0.219783 0.940952 0.083 Uiso 1 1 calc R U . . .
C48 C 1.1181(3) 0.2394(3) 0.9172(2) 0.0619(11) Uani 1 1 d . . . . .
H48A H 1.083752 0.153743 0.910679 0.074 Uiso 1 1 calc R U . . .
H48B H 1.063968 0.284534 0.950603 0.074 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 C19 1.220(3) . ?
O2 C20 1.223(3) . ?
O3 C41 1.230(3) . ?
O4 C42 1.229(3) . ?
N1 C20 1.406(3) . ?
N1 C19 1.414(3) . ?
N1 C18 1.496(3) . ?
N2 C42 1.401(3) . ?
N2 C41 1.411(3) . ?
N2 C43 1.491(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.427(4) . ?
C1 C10 1.427(4) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(4) . ?
C3 H3 0.9300 . ?
C4 C11 1.388(4) . ?
C4 C5 1.425(4) . ?
C5 C6 1.415(4) . ?
C5 C7 1.415(4) 2_666 ?
C6 C7 1.407(4) . ?
C7 C8 1.422(4) . ?
C8 C9 1.381(4) . ?
C8 C12 1.432(4) . ?
C9 C10 1.365(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.367(4) 2_666 ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.516(3) . ?
C13 C18 1.545(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.509(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.526(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.515(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?
C19 C21 1.475(4) . ?
C20 C22 1.470(4) . ?
C21 C23 1.381(3) . ?
C21 C24 1.406(3) . ?
C22 C25 1.370(3) . ?
C22 C24 1.404(3) . ?
C23 C26 1.399(3) . ?
C23 H23 0.9300 . ?
C24 C27 1.426(4) . ?
C25 C28 1.390(3) . ?
C25 H25 0.9300 . ?
C26 C29 1.383(3) . ?
C26 H26 0.9300 . ?
C27 C30 1.426(3) . ?
C27 C29 1.431(3) . ?
C28 C30 1.386(3) . ?
C28 H28 0.9300 . ?
C29 C31 1.463(3) . ?
C30 C32 1.465(3) . ?
C31 C33 1.389(3) . ?
C31 C34 1.427(3) . ?
C32 C35 1.397(3) . ?
C32 C34 1.423(3) . ?
C33 C36 1.384(3) . ?
C33 H33 0.9300 . ?
C34 C37 1.417(4) . ?
C35 C38 1.391(3) . ?
C35 H35 0.9300 . ?
C36 C39 1.378(3) . ?
C36 H36 0.9300 . ?
C37 C40 1.407(3) . ?
C37 C39 1.412(3) . ?
C38 C40 1.373(3) . ?
C38 H38 0.9300 . ?
C39 C41 1.470(4) . ?
C40 C42 1.471(4) . ?
C43 C48 1.521(4) . ?
C43 C44 1.533(4) . ?
C43 H43 0.9800 . ?
C44 C45 1.507(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.521(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.522(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.526(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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
C20 N1 C19 122.4(3) . . ?
C20 N1 C18 120.1(2) . . ?
C19 N1 C18 117.2(3) . . ?
C42 N2 C41 122.3(3) . . ?
C42 N2 C43 119.2(3) . . ?
C41 N2 C43 118.3(3) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 C10 122.7(4) . . ?
C6 C1 C10 118.8(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C11 C4 C3 123.5(4) . . ?
C11 C4 C5 117.7(4) . . ?
C3 C4 C5 118.8(4) . . ?
C6 C5 C7 119.6(3) . 2_666 ?
C6 C5 C4 119.3(4) . . ?
C7 C5 C4 121.1(3) 2_666 . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 C1 119.0(3) . . ?
C5 C6 C1 120.5(4) . . ?
C6 C7 C5 120.0(3) . 2_666 ?
C6 C7 C8 120.6(4) . . ?
C5 C7 C8 119.4(4) 2_666 . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C12 122.7(4) . . ?
C7 C8 C12 118.3(4) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C1 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C1 C10 H10 119.8 . . ?
C12 C11 C4 123.0(4) 2_666 . ?
C12 C11 H11 118.5 2_666 . ?
C4 C11 H11 118.5 . . ?
C11 C12 C8 120.5(4) 2_666 . ?
C11 C12 H12 119.8 2_666 . ?
C8 C12 H12 119.8 . . ?
C14 C13 C18 108.1(3) . . ?
C14 C13 H13A 110.1 . . ?
C18 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C18 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C13 113.2(3) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 110.3(3) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 112.0(3) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 109.1(3) . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N1 C18 C17 114.1(3) . . ?
N1 C18 C13 111.5(3) . . ?
C17 C18 C13 111.5(3) . . ?
N1 C18 H18 106.4 . . ?
C17 C18 H18 106.4 . . ?
C13 C18 H18 106.4 . . ?
O1 C19 N1 119.9(3) . . ?
O1 C19 C21 122.4(3) . . ?
N1 C19 C21 117.6(3) . . ?
O2 C20 N1 119.6(3) . . ?
O2 C20 C22 122.4(3) . . ?
N1 C20 C22 118.1(3) . . ?
C23 C21 C24 120.3(3) . . ?
C23 C21 C19 118.7(3) . . ?
C24 C21 C19 121.0(3) . . ?
C25 C22 C24 119.6(3) . . ?
C25 C22 C20 119.4(3) . . ?
C24 C22 C20 120.9(3) . . ?
C21 C23 C26 119.7(3) . . ?
C21 C23 H23 120.1 . . ?
C26 C23 H23 120.1 . . ?
C22 C24 C21 119.7(3) . . ?
C22 C24 C27 120.3(3) . . ?
C21 C24 C27 120.0(3) . . ?
C22 C25 C28 121.0(3) . . ?
C22 C25 H25 119.5 . . ?
C28 C25 H25 119.5 . . ?
C29 C26 C23 122.3(3) . . ?
C29 C26 H26 118.9 . . ?
C23 C26 H26 118.9 . . ?
C24 C27 C30 118.9(3) . . ?
C24 C27 C29 119.0(3) . . ?
C30 C27 C29 122.2(3) . . ?
C30 C28 C25 121.6(3) . . ?
C30 C28 H28 119.2 . . ?
C25 C28 H28 119.2 . . ?
C26 C29 C27 118.7(3) . . ?
C26 C29 C31 122.7(3) . . ?
C27 C29 C31 118.7(3) . . ?
C28 C30 C27 118.6(3) . . ?
C28 C30 C32 122.8(3) . . ?
C27 C30 C32 118.6(3) . . ?
C33 C31 C34 118.1(3) . . ?
C33 C31 C29 122.4(3) . . ?
C34 C31 C29 119.5(3) . . ?
C35 C32 C34 118.4(3) . . ?
C35 C32 C30 121.9(3) . . ?
C34 C32 C30 119.7(3) . . ?
C36 C33 C31 122.2(3) . . ?
C36 C33 H33 118.9 . . ?
C31 C33 H33 118.9 . . ?
C37 C34 C32 119.1(3) . . ?
C37 C34 C31 119.5(3) . . ?
C32 C34 C31 121.4(3) . . ?
C38 C35 C32 121.7(3) . . ?
C38 C35 H35 119.1 . . ?
C32 C35 H35 119.1 . . ?
C39 C36 C33 120.7(3) . . ?
C39 C36 H36 119.7 . . ?
C33 C36 H36 119.7 . . ?
C40 C37 C39 119.6(3) . . ?
C40 C37 C34 120.4(3) . . ?
C39 C37 C34 120.0(3) . . ?
C40 C38 C35 120.5(3) . . ?
C40 C38 H38 119.8 . . ?
C35 C38 H38 119.8 . . ?
C36 C39 C37 119.6(3) . . ?
C36 C39 C41 120.1(3) . . ?
C37 C39 C41 120.3(3) . . ?
C38 C40 C37 119.7(3) . . ?
C38 C40 C42 119.7(3) . . ?
C37 C40 C42 120.3(3) . . ?
O3 C41 N2 119.5(3) . . ?
O3 C41 C39 122.5(3) . . ?
N2 C41 C39 117.9(3) . . ?
O4 C42 N2 120.2(3) . . ?
O4 C42 C40 121.8(3) . . ?
N2 C42 C40 118.0(3) . . ?
N2 C43 C48 114.0(3) . . ?
N2 C43 C44 113.0(3) . . ?
C48 C43 C44 111.7(3) . . ?
N2 C43 H43 105.8 . . ?
C48 C43 H43 105.8 . . ?
C44 C43 H43 105.8 . . ?
C45 C44 C43 111.4(3) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 111.2(3) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 110.4(3) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 110.4(3) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C43 C48 C47 109.5(3) . . ?
C43 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?

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 0.3(5) . . . . ?
C10 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C11 -179.8(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C11 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C11 C4 C5 C7 -0.6(5) . . . 2_666 ?
C3 C4 C5 C7 179.5(3) . . . 2_666 ?
C7 C5 C6 C7 -0.2(5) 2_666 . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C7 C5 C6 C1 -179.3(3) 2_666 . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C10 C1 C6 C7 0.9(5) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C10 C1 C6 C5 179.9(3) . . . . ?
C5 C6 C7 C5 0.2(5) . . . 2_666 ?
C1 C6 C7 C5 179.3(3) . . . 2_666 ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C1 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C5 C7 C8 C9 -179.9(3) 2_666 . . . ?
C6 C7 C8 C12 -180.0(3) . . . . ?
C5 C7 C8 C12 -0.1(5) 2_666 . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C12 C8 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 C1 -0.3(6) . . . . ?
C2 C1 C10 C9 -179.8(3) . . . . ?
C6 C1 C10 C9 -0.3(5) . . . . ?
C3 C4 C11 C12 -179.6(4) . . . 2_666 ?
C5 C4 C11 C12 0.4(6) . . . 2_666 ?
C9 C8 C12 C11 -180.0(4) . . . 2_666 ?
C7 C8 C12 C11 0.3(5) . . . 2_666 ?
C18 C13 C14 C15 56.2(3) . . . . ?
C13 C14 C15 C16 -55.1(4) . . . . ?
C14 C15 C16 C17 54.9(4) . . . . ?
C15 C16 C17 C18 -57.1(3) . . . . ?
C20 N1 C18 C17 -56.4(4) . . . . ?
C19 N1 C18 C17 129.3(3) . . . . ?
C20 N1 C18 C13 71.1(3) . . . . ?
C19 N1 C18 C13 -103.2(3) . . . . ?
C16 C17 C18 N1 -173.3(2) . . . . ?
C16 C17 C18 C13 59.2(3) . . . . ?
C14 C13 C18 N1 172.9(2) . . . . ?
C14 C13 C18 C17 -58.2(3) . . . . ?
C20 N1 C19 O1 -175.6(3) . . . . ?
C18 N1 C19 O1 -1.4(4) . . . . ?
C20 N1 C19 C21 3.7(4) . . . . ?
C18 N1 C19 C21 177.8(3) . . . . ?
C19 N1 C20 O2 173.3(3) . . . . ?
C18 N1 C20 O2 -0.7(4) . . . . ?
C19 N1 C20 C22 -5.9(4) . . . . ?
C18 N1 C20 C22 -179.8(3) . . . . ?
O1 C19 C21 C23 -0.6(5) . . . . ?
N1 C19 C21 C23 -179.8(3) . . . . ?
O1 C19 C21 C24 178.1(3) . . . . ?
N1 C19 C21 C24 -1.1(4) . . . . ?
O2 C20 C22 C25 3.6(5) . . . . ?
N1 C20 C22 C25 -177.2(3) . . . . ?
O2 C20 C22 C24 -173.5(3) . . . . ?
N1 C20 C22 C24 5.7(4) . . . . ?
C24 C21 C23 C26 -0.9(5) . . . . ?
C19 C21 C23 C26 177.8(3) . . . . ?
C25 C22 C24 C21 179.6(3) . . . . ?
C20 C22 C24 C21 -3.3(4) . . . . ?
C25 C22 C24 C27 -1.7(4) . . . . ?
C20 C22 C24 C27 175.4(3) . . . . ?
C23 C21 C24 C22 179.7(3) . . . . ?
C19 C21 C24 C22 1.0(4) . . . . ?
C23 C21 C24 C27 0.9(5) . . . . ?
C19 C21 C24 C27 -177.7(3) . . . . ?
C24 C22 C25 C28 1.2(5) . . . . ?
C20 C22 C25 C28 -176.0(3) . . . . ?
C21 C23 C26 C29 -0.1(5) . . . . ?
C22 C24 C27 C30 0.5(4) . . . . ?
C21 C24 C27 C30 179.2(3) . . . . ?
C22 C24 C27 C29 -178.7(2) . . . . ?
C21 C24 C27 C29 0.0(4) . . . . ?
C22 C25 C28 C30 0.6(5) . . . . ?
C23 C26 C29 C27 1.1(5) . . . . ?
C23 C26 C29 C31 -178.5(3) . . . . ?
C24 C27 C29 C26 -1.0(4) . . . . ?
C30 C27 C29 C26 179.8(3) . . . . ?
C24 C27 C29 C31 178.6(3) . . . . ?
C30 C27 C29 C31 -0.6(4) . . . . ?
C25 C28 C30 C27 -1.8(4) . . . . ?
C25 C28 C30 C32 177.7(3) . . . . ?
C24 C27 C30 C28 1.2(4) . . . . ?
C29 C27 C30 C28 -179.6(3) . . . . ?
C24 C27 C30 C32 -178.3(2) . . . . ?
C29 C27 C30 C32 0.9(4) . . . . ?
C26 C29 C31 C33 -0.7(5) . . . . ?
C27 C29 C31 C33 179.7(3) . . . . ?
C26 C29 C31 C34 178.5(3) . . . . ?
C27 C29 C31 C34 -1.0(4) . . . . ?
C28 C30 C32 C35 -1.1(5) . . . . ?
C27 C30 C32 C35 178.3(3) . . . . ?
C28 C30 C32 C34 -179.1(3) . . . . ?
C27 C30 C32 C34 0.3(4) . . . . ?
C34 C31 C33 C36 -0.2(4) . . . . ?
C29 C31 C33 C36 179.1(3) . . . . ?
C35 C32 C34 C37 -0.5(4) . . . . ?
C30 C32 C34 C37 177.6(3) . . . . ?
C35 C32 C34 C31 180.0(3) . . . . ?
C30 C32 C34 C31 -1.9(4) . . . . ?
C33 C31 C34 C37 2.1(4) . . . . ?
C29 C31 C34 C37 -177.2(3) . . . . ?
C33 C31 C34 C32 -178.4(3) . . . . ?
C29 C31 C34 C32 2.3(4) . . . . ?
C34 C32 C35 C38 2.9(4) . . . . ?
C30 C32 C35 C38 -175.2(3) . . . . ?
C31 C33 C36 C39 -1.6(5) . . . . ?
C32 C34 C37 C40 -3.0(4) . . . . ?
C31 C34 C37 C40 176.6(3) . . . . ?
C32 C34 C37 C39 178.2(3) . . . . ?
C31 C34 C37 C39 -2.2(4) . . . . ?
C32 C35 C38 C40 -1.7(5) . . . . ?
C33 C36 C39 C37 1.4(5) . . . . ?
C33 C36 C39 C41 -178.3(3) . . . . ?
C40 C37 C39 C36 -178.3(3) . . . . ?
C34 C37 C39 C36 0.5(5) . . . . ?
C40 C37 C39 C41 1.4(4) . . . . ?
C34 C37 C39 C41 -179.8(3) . . . . ?
C35 C38 C40 C37 -1.8(5) . . . . ?
C35 C38 C40 C42 171.7(3) . . . . ?
C39 C37 C40 C38 -177.0(3) . . . . ?
C34 C37 C40 C38 4.2(5) . . . . ?
C39 C37 C40 C42 9.5(5) . . . . ?
C34 C37 C40 C42 -169.4(3) . . . . ?
C42 N2 C41 O3 -174.9(3) . . . . ?
C43 N2 C41 O3 8.9(4) . . . . ?
C42 N2 C41 C39 7.2(4) . . . . ?
C43 N2 C41 C39 -169.1(3) . . . . ?
C36 C39 C41 O3 -7.9(5) . . . . ?
C37 C39 C41 O3 172.4(3) . . . . ?
C36 C39 C41 N2 170.0(3) . . . . ?
C37 C39 C41 N2 -9.7(4) . . . . ?
C41 N2 C42 O4 -175.7(3) . . . . ?
C43 N2 C42 O4 0.5(5) . . . . ?
C41 N2 C42 C40 3.3(5) . . . . ?
C43 N2 C42 C40 179.5(3) . . . . ?
C38 C40 C42 O4 -6.4(5) . . . . ?
C37 C40 C42 O4 167.1(3) . . . . ?
C38 C40 C42 N2 174.6(3) . . . . ?
C37 C40 C42 N2 -11.9(5) . . . . ?
C42 N2 C43 C48 60.9(4) . . . . ?
C41 N2 C43 C48 -122.7(3) . . . . ?
C42 N2 C43 C44 -68.0(4) . . . . ?
C41 N2 C43 C44 108.4(3) . . . . ?
N2 C43 C44 C45 -175.2(3) . . . . ?
C48 C43 C44 C45 54.7(4) . . . . ?
C43 C44 C45 C46 -54.4(4) . . . . ?
C44 C45 C46 C47 56.8(4) . . . . ?
C45 C46 C47 C48 -59.0(4) . . . . ?
N2 C43 C48 C47 174.3(2) . . . . ?
C44 C43 C48 C47 -56.2(3) . . . . ?
C46 C47 C48 C43 58.5(4) . . . . ?


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


