# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ttpe_1d_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2fxhjd
_database_code_depnum_ccdc_archive 'CCDC 2261714'
loop_
_audit_author_name
_audit_author_address
'Hongsik Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H56 N12, 2[CHCl3], 2[C5H12]'
_chemical_formula_sum            'C102 H82 Cl6 N12'
_chemical_formula_weight         1688.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.931(8)
_cell_length_b                   6.3350(13)
_cell_length_c                   32.995(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                90
_cell_volume                     8553(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80389
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            23869
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.938
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_source                   'BLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6059
_reflns_number_total             12568
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         12568
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C00X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: C01E(0.5) H01E(0.5) C01F(0.5) H01F(0.5) C01G(0.5) H01G(0.5)
 C01H(0.5) H01H(0.5) C01I(0.5) H01I(0.5) C01J(0.5) H01J(0.5) C01L(0.5)
 H01L(0.5) C01M(0.5) H01M(0.5) C01N(0.5) H01N(0.5) C01O(0.5) H01O(0.5)
 C01P(0.5) H01P(0.5) C01Q(0.5) H01Q(0.5) C01R(0.5) H01R(0.5) C01S(0.5)
 H01S(0.5) C01T(0.5) H01T(0.5) C01U(0.5) H01U(0.5)
4.a Ternary CH refined with riding coordinates:
 C009(H009), C00J(H00J), C00O(H00O), C00U(H00U)
4.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N002 N 0.40339(5) 0.9201(3) 0.58817(5) 0.0360(4) Uani 1 1 d . . . . .
N003 N 0.15356(5) 0.5430(3) 0.66415(5) 0.0393(4) Uani 1 1 d . . . . .
N004 N 0.37839(5) 1.0489(3) 0.57656(5) 0.0374(4) Uani 1 1 d . . . . .
N005 N 0.17480(5) 0.4236(3) 0.64380(5) 0.0405(4) Uani 1 1 d . . . . .
N007 N 0.17380(5) 0.2133(3) 0.65173(5) 0.0414(4) Uani 1 1 d . . . . .
N008 N 0.38401(5) 1.2575(3) 0.58160(6) 0.0455(5) Uani 1 1 d . . . . .
C009 C 0.45986(6) 1.0423(3) 0.61931(6) 0.0365(5) Uani 1 1 d . . . . .
H009 H 0.468131 0.894693 0.622722 0.044 Uiso 1 1 calc R U . . .
C00A C 0.08533(6) 0.2562(3) 0.69518(5) 0.0346(5) Uani 1 1 d . . . . .
C00B C 0.25494(5) 0.7466(3) 0.51954(6) 0.0354(5) Uani 1 1 d . . . . .
C00C C 0.42607(6) 1.0568(3) 0.60073(6) 0.0356(5) Uani 1 1 d . . . . .
C00D C 0.09811(6) 0.0537(3) 0.68706(5) 0.0348(5) Uani 1 1 d . . . . .
C00E C 0.23379(5) 0.6637(3) 0.55227(6) 0.0363(5) Uani 1 1 d . . . . .
C00F C 0.45759(5) 1.1665(3) 0.65919(6) 0.0350(5) Uani 1 1 d . . . . .
C00G C 0.28758(6) 0.8241(3) 0.53374(6) 0.0368(5) Uani 1 1 d . . . . .
C00H C 0.41402(6) 1.2610(3) 0.59657(6) 0.0389(5) Uani 1 1 d . . . . .
C00I C 0.07861(6) -0.0948(4) 0.66759(6) 0.0399(5) Uani 1 1 d . . . . .
H00I H 0.087239 -0.229948 0.661419 0.048 Uiso 1 1 calc R U . . .
C00J C 0.13361(6) 0.0255(3) 0.70030(6) 0.0373(5) Uani 1 1 d . . . . .
H00J H 0.142642 -0.117666 0.694466 0.045 Uiso 1 1 calc R U . . .
C00K C 0.44589(6) 1.3728(3) 0.65398(6) 0.0386(5) Uani 1 1 d . . . . .
C00L C 0.19474(6) 0.5068(3) 0.61337(6) 0.0399(5) Uani 1 1 d . . . . .
C00M C 0.13829(6) 0.4008(3) 0.68680(6) 0.0360(5) Uani 1 1 d . . . . .
C00N C 0.15067(6) 0.2018(3) 0.67896(6) 0.0369(5) Uani 1 1 d . . . . .
C00O C 0.11036(6) 0.4057(3) 0.71540(6) 0.0385(5) Uani 1 1 d . . . . .
H00O H 0.101761 0.550325 0.720932 0.046 Uiso 1 1 calc R U . . .
C00P C 0.05354(6) 0.3044(4) 0.68416(6) 0.0398(5) Uani 1 1 d . . . . .
H00P H 0.045066 0.441413 0.689104 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.34793(5) 0.9715(3) 0.56188(6) 0.0366(5) Uani 1 1 d . . . . .
C00R C 0.13535(6) 0.0870(4) 0.74535(6) 0.0401(5) Uani 1 1 d . . . . .
C00S C 0.12308(6) 0.2881(3) 0.75327(6) 0.0382(5) Uani 1 1 d . . . . .
C00T C 0.48086(6) 1.1808(4) 0.59232(6) 0.0416(5) Uani 1 1 d . . . . .
C00U C 0.43773(6) 1.4316(3) 0.61036(7) 0.0436(5) Uani 1 1 d . . . . .
H00U H 0.429164 1.578428 0.606836 0.052 Uiso 1 1 calc R U . . .
C00V C 0.46861(6) 1.3872(4) 0.58731(6) 0.0433(5) Uani 1 1 d . . . . .
C00W C 0.04644(6) -0.0468(4) 0.65706(6) 0.0455(6) Uani 1 1 d . . . . .
H00W H 0.032995 -0.149387 0.643912 0.055 Uiso 1 1 calc R U . . .
C00X C 0.46559(6) 1.0924(4) 0.69732(6) 0.0458(6) Uani 1 1 d . U . . .
H00X H 0.473263 0.952003 0.700940 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.03395(6) 0.1511(4) 0.66575(6) 0.0460(6) Uani 1 1 d . . . . .
H00Y H 0.011777 0.182330 0.659061 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.14770(6) -0.0374(4) 0.77638(7) 0.0506(6) Uani 1 1 d . . . . .
H00Z H 0.156166 -0.174051 0.771077 0.061 Uiso 1 1 calc R U . . .
C010 C 0.12307(6) 0.3653(4) 0.79243(6) 0.0487(6) Uani 1 1 d . . . . .
H010 H 0.114689 0.501953 0.797958 0.058 Uiso 1 1 calc R U . . .
C011 C 0.44274(6) 1.5023(4) 0.68731(8) 0.0496(6) Uani 1 1 d . U . . .
H011 H 0.434833 1.642377 0.683972 0.059 Uiso 1 1 calc R U . . .
C014 C 0.48536(8) 1.5305(5) 0.56388(7) 0.0621(8) Uani 1 1 d . U . . .
H014 H 0.477059 1.669109 0.559837 0.074 Uiso 1 1 calc R U . . .
C015 C 0.46231(7) 1.2256(5) 0.73055(7) 0.0575(7) Uani 1 1 d . U . . .
H015 H 0.467881 1.175584 0.756950 0.069 Uiso 1 1 calc R U . . .
C016 C 0.45111(7) 1.4280(5) 0.72556(7) 0.0577(7) Uani 1 1 d . U . . .
H016 H 0.449103 1.517629 0.748461 0.069 Uiso 1 1 calc R U . . .
C017 C 0.13565(7) 0.2383(5) 0.82382(7) 0.0588(7) Uani 1 1 d . . . . .
H017 H 0.135930 0.289554 0.850890 0.071 Uiso 1 1 calc R U . . .
C018 C 0.14742(7) 0.0430(5) 0.81593(7) 0.0594(7) Uani 1 1 d . . . . .
H018 H 0.155656 -0.041190 0.837687 0.071 Uiso 1 1 calc R U . . .
C019 C 0.50948(7) 1.1218(5) 0.57437(8) 0.0607(7) Uani 1 1 d . U . . .
H019 H 0.517715 0.982477 0.577642 0.073 Uiso 1 1 calc R U . . .
C01B C 0.52637(9) 1.2704(7) 0.55111(9) 0.0814(10) Uani 1 1 d . U . . .
H01B H 0.546206 1.232182 0.538637 0.098 Uiso 1 1 calc R U . . .
C01C C 0.51418(9) 1.4701(6) 0.54648(8) 0.0797(10) Uani 1 1 d . U . . .
H01C H 0.525863 1.569693 0.530880 0.096 Uiso 1 1 calc R U . . .
C01E C 0.20418(13) 0.7142(7) 0.61141(13) 0.0400(10) Uani 0.5 1 d . . P A 2
H01E H 0.197010 0.808854 0.631694 0.048 Uiso 0.5 1 calc R U P A 2
C01F C 0.33967(12) 0.7619(7) 0.56423(13) 0.0387(10) Uani 0.5 1 d . . P B 2
H01F H 0.354920 0.662456 0.574988 0.046 Uiso 0.5 1 calc R U P B 2
C01G C 0.34708(12) 0.7964(7) 0.53818(14) 0.0391(10) Uani 0.5 1 d . . P B 1
H01G H 0.366663 0.724349 0.531812 0.047 Uiso 0.5 1 calc R U P B 1
C01H C 0.22527(12) 0.4167(7) 0.60873(12) 0.0376(9) Uani 0.5 1 d . . P A 1
H01H H 0.232589 0.304939 0.625865 0.045 Uiso 0.5 1 calc R U P A 1
C01I C 0.22338(12) 0.7898(7) 0.58162(12) 0.0360(9) Uani 0.5 1 d . . P A 2
H01I H 0.229452 0.934527 0.581721 0.043 Uiso 0.5 1 calc R U P A 2
C01J C 0.30885(11) 0.6958(7) 0.55078(12) 0.0360(9) Uani 0.5 1 d . . P B 2
H01J H 0.303030 0.551781 0.554115 0.043 Uiso 0.5 1 calc R U P B 2
C01L C 0.31727(12) 0.7250(7) 0.52350(13) 0.0392(10) Uani 0.5 1 d . . P B 1
H01L H 0.316642 0.605917 0.506006 0.047 Uiso 0.5 1 calc R U P B 1
C01M C 0.32672(11) 1.1129(7) 0.54095(13) 0.0394(10) Uani 0.5 1 d . . P B 2
H01M H 0.333231 1.254918 0.536654 0.047 Uiso 0.5 1 calc R U P B 2
C01N C 0.29599(12) 1.0427(7) 0.52654(12) 0.0389(10) Uani 0.5 1 d . . P B 2
H01N H 0.281322 1.135154 0.512614 0.047 Uiso 0.5 1 calc R U P B 2
C01O C 0.20446(12) 0.7587(7) 0.56298(13) 0.0387(10) Uani 0.5 1 d . . P A 1
H01O H 0.197547 0.880469 0.548342 0.046 Uiso 0.5 1 calc R U P A 1
C01P C 0.18496(13) 0.6868(7) 0.59344(13) 0.0396(10) Uani 0.5 1 d . . P A 1
H01P H 0.165509 0.758841 0.600386 0.047 Uiso 0.5 1 calc R U P A 1
C01Q C 0.31993(11) 1.0632(7) 0.57740(12) 0.0397(10) Uani 0.5 1 d . . P B 1
H01Q H 0.321244 1.173204 0.596930 0.048 Uiso 0.5 1 calc R U P B 1
C01R C 0.24456(11) 0.4932(7) 0.57880(12) 0.0379(9) Uani 0.5 1 d . . P A 1
H01R H 0.265576 0.433148 0.575246 0.045 Uiso 0.5 1 calc R U P A 1
C01S C 0.20432(12) 0.3735(7) 0.57994(13) 0.0430(11) Uani 0.5 1 d . . P A 2
H01S H 0.197056 0.231134 0.578727 0.052 Uiso 0.5 1 calc R U P A 2
C01T C 0.28992(11) 0.9870(7) 0.56310(12) 0.0410(10) Uani 0.5 1 d . . P B 1
H01T H 0.270426 1.045923 0.573329 0.049 Uiso 0.5 1 calc R U P B 1
C01U C 0.22388(12) 0.4513(7) 0.54988(12) 0.0439(11) Uani 0.5 1 d . . P A 2
H01U H 0.230484 0.363872 0.528152 0.053 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N002 N004 1.357(2) . ?
N002 C00C 1.329(3) . ?
N003 N005 1.343(2) . ?
N003 C00M 1.335(3) . ?
N004 N008 1.351(2) . ?
N004 C00Q 1.415(3) . ?
N005 N007 1.358(2) . ?
N005 C00L 1.410(3) . ?
N007 C00N 1.322(3) . ?
N008 C00H 1.314(3) . ?
C009 H009 1.0000 . ?
C009 C00C 1.503(3) . ?
C009 C00F 1.538(3) . ?
C009 C00T 1.528(3) . ?
C00A C00D 1.413(3) . ?
C00A C00O 1.536(3) . ?
C00A C00P 1.378(3) . ?
C00B C00B 1.343(4) 7_566 ?
C00B C00E 1.494(3) . ?
C00B C00G 1.489(3) . ?
C00C C00H 1.390(3) . ?
C00D C00I 1.382(3) . ?
C00D C00J 1.518(3) . ?
C00E C01I 1.333(5) . ?
C00E C01O 1.396(5) . ?
C00E C01R 1.453(5) . ?
C00E C01U 1.407(5) . ?
C00F C00K 1.401(3) . ?
C00F C00X 1.376(3) . ?
C00G C01J 1.309(5) . ?
C00G C01L 1.415(5) . ?
C00G C01N 1.448(5) . ?
C00G C01T 1.417(5) . ?
C00H C00U 1.515(3) . ?
C00I H00I 0.9500 . ?
C00I C00W 1.388(4) . ?
C00J H00J 1.0000 . ?
C00J C00N 1.501(3) . ?
C00J C00R 1.537(3) . ?
C00K C00U 1.516(3) . ?
C00K C011 1.380(3) . ?
C00L C01E 1.371(5) . ?
C00L C01H 1.386(5) . ?
C00L C01P 1.372(5) . ?
C00L C01S 1.450(5) . ?
C00M C00N 1.385(3) . ?
C00M C00O 1.499(3) . ?
C00O H00O 1.0000 . ?
C00O C00S 1.535(3) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.390(3) . ?
C00Q C01F 1.372(5) . ?
C00Q C01G 1.357(5) . ?
C00Q C01M 1.416(5) . ?
C00Q C01Q 1.393(5) . ?
C00R C00S 1.396(3) . ?
C00R C00Z 1.379(3) . ?
C00S C010 1.382(3) . ?
C00T C00V 1.409(3) . ?
C00T C019 1.376(4) . ?
C00U H00U 1.0000 . ?
C00U C00V 1.516(4) . ?
C00V C014 1.384(3) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.386(3) . ?
C00X H00X 0.9500 . ?
C00X C015 1.392(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.401(4) . ?
C010 H010 0.9500 . ?
C010 C017 1.400(4) . ?
C011 H011 0.9500 . ?
C011 C016 1.383(4) . ?
C014 H014 0.9500 . ?
C014 C01C 1.378(5) . ?
C015 H015 0.9500 . ?
C015 C016 1.371(4) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C018 1.355(4) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01B 1.406(5) . ?
C01B H01B 0.9500 . ?
C01B C01C 1.367(5) . ?
C01C H01C 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01I 1.359(6) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.392(6) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.379(6) . ?
C01H H01H 0.9500 . ?
C01H C01R 1.367(6) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.407(6) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01P 1.375(6) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01T 1.392(6) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01U 1.380(6) . ?
C01T H01T 0.9500 . ?
C01U H01U 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
C00C N002 N004 102.29(16) . . ?
C00M N003 N005 102.47(17) . . ?
N002 N004 C00Q 122.75(17) . . ?
N008 N004 N002 115.35(17) . . ?
N008 N004 C00Q 121.84(18) . . ?
N003 N005 N007 115.68(17) . . ?
N003 N005 C00L 122.44(18) . . ?
N007 N005 C00L 121.62(17) . . ?
C00N N007 N005 102.14(17) . . ?
C00H N008 N004 102.60(17) . . ?
C00C C009 H009 114.1 . . ?
C00C C009 C00F 104.16(17) . . ?
C00C C009 C00T 104.58(17) . . ?
C00F C009 H009 114.1 . . ?
C00T C009 H009 114.1 . . ?
C00T C009 C00F 104.51(17) . . ?
C00D C00A C00O 113.32(19) . . ?
C00P C00A C00D 120.2(2) . . ?
C00P C00A C00O 126.47(19) . . ?
C00B C00B C00E 122.6(3) 7_566 . ?
C00B C00B C00G 122.7(2) 7_566 . ?
C00G C00B C00E 114.75(17) . . ?
N002 C00C C009 135.81(19) . . ?
N002 C00C C00H 109.40(19) . . ?
C00H C00C C009 114.73(18) . . ?
C00A C00D C00J 114.07(18) . . ?
C00I C00D C00A 119.6(2) . . ?
C00I C00D C00J 126.3(2) . . ?
C01I C00E C00B 121.0(3) . . ?
C01I C00E C01U 121.1(3) . . ?
C01O C00E C00B 123.2(2) . . ?
C01O C00E C01R 114.8(3) . . ?
C01R C00E C00B 121.6(2) . . ?
C01U C00E C00B 117.8(2) . . ?
C00K C00F C009 113.54(17) . . ?
C00X C00F C009 126.2(2) . . ?
C00X C00F C00K 120.28(19) . . ?
C01J C00G C00B 120.9(3) . . ?
C01J C00G C01N 120.4(3) . . ?
C01L C00G C00B 123.2(3) . . ?
C01L C00G C01T 116.2(3) . . ?
C01N C00G C00B 118.6(2) . . ?
C01T C00G C00B 120.1(3) . . ?
N008 C00H C00C 110.36(19) . . ?
N008 C00H C00U 135.4(2) . . ?
C00C C00H C00U 114.2(2) . . ?
C00D C00I H00I 119.9 . . ?
C00D C00I C00W 120.1(2) . . ?
C00W C00I H00I 119.9 . . ?
C00D C00J H00J 114.0 . . ?
C00D C00J C00R 105.77(17) . . ?
C00N C00J C00D 103.31(17) . . ?
C00N C00J H00J 114.0 . . ?
C00N C00J C00R 104.67(17) . . ?
C00R C00J H00J 114.0 . . ?
C00F C00K C00U 114.38(18) . . ?
C011 C00K C00F 119.6(2) . . ?
C011 C00K C00U 126.0(2) . . ?
N005 C00L C01S 119.6(2) . . ?
C01E C00L N005 124.1(2) . . ?
C01E C00L C01S 116.2(3) . . ?
C01H C00L N005 117.5(2) . . ?
C01P C00L N005 119.0(3) . . ?
C01P C00L C01H 123.0(3) . . ?
N003 C00M C00N 109.39(18) . . ?
N003 C00M C00O 135.38(19) . . ?
C00N C00M C00O 115.07(18) . . ?
N007 C00N C00J 135.07(19) . . ?
N007 C00N C00M 110.32(18) . . ?
C00M C00N C00J 114.42(19) . . ?
C00A C00O H00O 114.2 . . ?
C00M C00O C00A 102.96(16) . . ?
C00M C00O H00O 114.2 . . ?
C00M C00O C00S 104.64(18) . . ?
C00S C00O C00A 105.37(17) . . ?
C00S C00O H00O 114.2 . . ?
C00A C00P H00P 120.3 . . ?
C00A C00P C00Y 119.5(2) . . ?
C00Y C00P H00P 120.3 . . ?
N004 C00Q C01M 118.3(2) . . ?
C01F C00Q N004 122.1(3) . . ?
C01F C00Q C01M 119.4(3) . . ?
C01G C00Q N004 119.4(3) . . ?
C01G C00Q C01Q 122.8(3) . . ?
C01Q C00Q N004 117.1(2) . . ?
C00S C00R C00J 113.78(18) . . ?
C00Z C00R C00J 125.6(2) . . ?
C00Z C00R C00S 120.7(2) . . ?
C00R C00S C00O 114.02(17) . . ?
C010 C00S C00O 125.6(2) . . ?
C010 C00S C00R 120.4(2) . . ?
C00V C00T C009 113.4(2) . . ?
C019 C00T C009 126.2(2) . . ?
C019 C00T C00V 120.4(2) . . ?
C00H C00U C00K 103.64(18) . . ?
C00H C00U H00U 114.1 . . ?
C00H C00U C00V 104.63(18) . . ?
C00K C00U H00U 114.1 . . ?
C00K C00U C00V 105.20(19) . . ?
C00V C00U H00U 114.1 . . ?
C00T C00V C00U 114.32(19) . . ?
C014 C00V C00T 119.7(3) . . ?
C014 C00V C00U 126.0(3) . . ?
C00I C00W H00W 120.1 . . ?
C00Y C00W C00I 119.9(2) . . ?
C00Y C00W H00W 120.1 . . ?
C00F C00X H00X 120.4 . . ?
C00F C00X C015 119.2(2) . . ?
C015 C00X H00X 120.4 . . ?
C00P C00Y H00Y 119.7 . . ?
C00W C00Y C00P 120.7(2) . . ?
C00W C00Y H00Y 119.7 . . ?
C00R C00Z H00Z 120.9 . . ?
C00R C00Z C018 118.2(3) . . ?
C018 C00Z H00Z 120.9 . . ?
C00S C010 H010 120.6 . . ?
C00S C010 C017 118.7(2) . . ?
C017 C010 H010 120.6 . . ?
C00K C011 H011 120.0 . . ?
C00K C011 C016 119.9(2) . . ?
C016 C011 H011 120.0 . . ?
C00V C014 H014 120.3 . . ?
C01C C014 C00V 119.4(3) . . ?
C01C C014 H014 120.3 . . ?
C00X C015 H015 119.7 . . ?
C016 C015 C00X 120.7(2) . . ?
C016 C015 H015 119.7 . . ?
C011 C016 H016 119.9 . . ?
C015 C016 C011 120.2(2) . . ?
C015 C016 H016 119.9 . . ?
C010 C017 H017 119.7 . . ?
C018 C017 C010 120.6(2) . . ?
C018 C017 H017 119.7 . . ?
C00Z C018 H018 119.3 . . ?
C017 C018 C00Z 121.4(2) . . ?
C017 C018 H018 119.3 . . ?
C00T C019 H019 120.4 . . ?
C00T C019 C01B 119.1(3) . . ?
C01B C019 H019 120.4 . . ?
C019 C01B H01B 120.1 . . ?
C01C C01B C019 119.9(3) . . ?
C01C C01B H01B 120.1 . . ?
C014 C01C H01C 119.2 . . ?
C01B C01C C014 121.6(3) . . ?
C01B C01C H01C 119.2 . . ?
C00L C01E H01E 118.7 . . ?
C01I C01E C00L 122.7(4) . . ?
C01I C01E H01E 118.7 . . ?
C00Q C01F H01F 120.2 . . ?
C00Q C01F C01J 119.7(4) . . ?
C01J C01F H01F 120.2 . . ?
C00Q C01G H01G 120.6 . . ?
C00Q C01G C01L 118.8(4) . . ?
C01L C01G H01G 120.6 . . ?
C00L C01H H01H 121.0 . . ?
C01R C01H C00L 118.1(4) . . ?
C01R C01H H01H 121.0 . . ?
C00E C01I C01E 120.9(4) . . ?
C00E C01I H01I 119.5 . . ?
C01E C01I H01I 119.5 . . ?
C00G C01J C01F 122.6(4) . . ?
C00G C01J H01J 118.7 . . ?
C01F C01J H01J 118.7 . . ?
C00G C01L H01L 119.0 . . ?
C01G C01L C00G 121.9(4) . . ?
C01G C01L H01L 119.0 . . ?
C00Q C01M H01M 120.1 . . ?
C01N C01M C00Q 119.9(4) . . ?
C01N C01M H01M 120.1 . . ?
C00G C01N H01N 121.3 . . ?
C01M C01N C00G 117.4(4) . . ?
C01M C01N H01N 121.3 . . ?
C00E C01O H01O 118.0 . . ?
C01P C01O C00E 124.0(4) . . ?
C01P C01O H01O 118.0 . . ?
C00L C01P C01O 117.2(4) . . ?
C00L C01P H01P 121.4 . . ?
C01O C01P H01P 121.4 . . ?
C00Q C01Q H01Q 121.4 . . ?
C01T C01Q C00Q 117.2(4) . . ?
C01T C01Q H01Q 121.4 . . ?
C00E C01R H01R 119.1 . . ?
C01H C01R C00E 121.8(4) . . ?
C01H C01R H01R 119.1 . . ?
C00L C01S H01S 119.7 . . ?
C01U C01S C00L 120.6(4) . . ?
C01U C01S H01S 119.7 . . ?
C00G C01T H01T 119.0 . . ?
C01Q C01T C00G 122.0(4) . . ?
C01Q C01T H01T 119.0 . . ?
C00E C01U H01U 120.9 . . ?
C01S C01U C00E 118.2(4) . . ?
C01S C01U H01U 120.9 . . ?

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
N002 N004 N008 C00H 0.8(2) . . . . ?
N002 N004 C00Q C01F 10.4(4) . . . . ?
N002 N004 C00Q C01G -37.0(3) . . . . ?
N002 N004 C00Q C01M -163.9(3) . . . . ?
N002 N004 C00Q C01Q 134.2(3) . . . . ?
N002 C00C C00H N008 0.1(3) . . . . ?
N002 C00C C00H C00U 179.48(18) . . . . ?
N003 N005 N007 C00N -0.5(2) . . . . ?
N003 N005 C00L C01E 25.7(4) . . . . ?
N003 N005 C00L C01H 148.0(3) . . . . ?
N003 N005 C00L C01P -24.1(4) . . . . ?
N003 N005 C00L C01S -149.5(3) . . . . ?
N003 C00M C00N N007 0.3(3) . . . . ?
N003 C00M C00N C00J -175.51(18) . . . . ?
N003 C00M C00O C00A 118.8(3) . . . . ?
N003 C00M C00O C00S -131.3(3) . . . . ?
N004 N002 C00C C009 177.3(2) . . . . ?
N004 N002 C00C C00H 0.4(2) . . . . ?
N004 N008 C00H C00C -0.5(3) . . . . ?
N004 N008 C00H C00U -179.7(3) . . . . ?
N004 C00Q C01F C01J 177.4(3) . . . . ?
N004 C00Q C01G C01L -178.8(3) . . . . ?
N004 C00Q C01M C01N -178.9(3) . . . . ?
N004 C00Q C01Q C01T -179.8(3) . . . . ?
N005 N003 C00M C00N -0.5(2) . . . . ?
N005 N003 C00M C00O -175.5(2) . . . . ?
N005 N007 C00N C00J 174.7(2) . . . . ?
N005 N007 C00N C00M 0.1(2) . . . . ?
N005 C00L C01E C01I -179.9(4) . . . . ?
N005 C00L C01H C01R 178.7(3) . . . . ?
N005 C00L C01P C01O -177.7(4) . . . . ?
N005 C00L C01S C01U -179.8(4) . . . . ?
N007 N005 C00L C01E -160.4(3) . . . . ?
N007 N005 C00L C01H -38.1(4) . . . . ?
N007 N005 C00L C01P 149.8(3) . . . . ?
N007 N005 C00L C01S 24.4(4) . . . . ?
N008 N004 C00Q C01F -166.7(3) . . . . ?
N008 N004 C00Q C01G 146.0(3) . . . . ?
N008 N004 C00Q C01M 19.0(3) . . . . ?
N008 N004 C00Q C01Q -42.9(3) . . . . ?
N008 C00H C00U C00K 122.7(3) . . . . ?
N008 C00H C00U C00V -127.3(3) . . . . ?
C009 C00C C00H N008 -177.56(18) . . . . ?
C009 C00C C00H C00U 1.9(3) . . . . ?
C009 C00F C00K C00U 0.3(3) . . . . ?
C009 C00F C00K C011 -179.7(2) . . . . ?
C009 C00F C00X C015 179.7(2) . . . . ?
C009 C00T C00V C00U 1.4(2) . . . . ?
C009 C00T C00V C014 179.42(18) . . . . ?
C009 C00T C019 C01B -178.4(2) . . . . ?
C00A C00D C00I C00W -1.7(3) . . . . ?
C00A C00D C00J C00N -55.6(2) . . . . ?
C00A C00D C00J C00R 54.1(2) . . . . ?
C00A C00O C00S C00R 54.4(2) . . . . ?
C00A C00O C00S C010 -125.6(2) . . . . ?
C00A C00P C00Y C00W -2.4(3) . . . . ?
C00B C00B C00E C01I -115.2(4) 7_566 . . . ?
C00B C00B C00E C01O -64.2(4) 7_566 . . . ?
C00B C00B C00E C01R 123.9(3) 7_566 . . . ?
C00B C00B C00E C01U 61.6(4) 7_566 . . . ?
C00B C00B C00G C01J -117.9(3) 7_566 . . . ?
C00B C00B C00G C01L -67.5(4) 7_566 . . . ?
C00B C00B C00G C01N 59.2(4) 7_566 . . . ?
C00B C00B C00G C01T 121.1(3) 7_566 . . . ?
C00B C00E C01I C01E -179.9(4) . . . . ?
C00B C00E C01O C01P -178.9(4) . . . . ?
C00B C00E C01R C01H -179.9(3) . . . . ?
C00B C00E C01U C01S -179.9(4) . . . . ?
C00B C00G C01J C01F 179.6(3) . . . . ?
C00B C00G C01L C01G -177.9(3) . . . . ?
C00B C00G C01N C01M 178.8(3) . . . . ?
C00B C00G C01T C01Q 179.6(3) . . . . ?
C00C N002 N004 N008 -0.8(2) . . . . ?
C00C N002 N004 C00Q -178.00(18) . . . . ?
C00C C009 C00F C00K -54.7(2) . . . . ?
C00C C009 C00F C00X 124.9(2) . . . . ?
C00C C009 C00T C00V 53.6(2) . . . . ?
C00C C009 C00T C019 -127.6(2) . . . . ?
C00C C00H C00U C00K -56.5(3) . . . . ?
C00C C00H C00U C00V 53.5(2) . . . . ?
C00D C00A C00O C00M 54.7(2) . . . . ?
C00D C00A C00O C00S -54.7(2) . . . . ?
C00D C00A C00P C00Y 1.3(3) . . . . ?
C00D C00I C00W C00Y 0.6(3) . . . . ?
C00D C00J C00N N007 -118.7(3) . . . . ?
C00D C00J C00N C00M 55.6(2) . . . . ?
C00D C00J C00R C00S -54.7(2) . . . . ?
C00D C00J C00R C00Z 125.5(2) . . . . ?
C00E C00B C00G C01J 63.0(3) . . . . ?
C00E C00B C00G C01L 113.4(3) . . . . ?
C00E C00B C00G C01N -120.0(3) . . . . ?
C00E C00B C00G C01T -58.0(3) . . . . ?
C00E C01O C01P C00L -2.1(7) . . . . ?
C00F C009 C00C N002 -123.2(2) . . . . ?
C00F C009 C00C C00H 53.6(2) . . . . ?
C00F C009 C00T C00V -55.6(2) . . . . ?
C00F C009 C00T C019 123.2(2) . . . . ?
C00F C00K C00U C00H 54.8(3) . . . . ?
C00F C00K C00U C00V -54.8(2) . . . . ?
C00F C00K C011 C016 0.0(4) . . . . ?
C00F C00X C015 C016 0.3(4) . . . . ?
C00G C00B C00E C01I 64.0(4) . . . . ?
C00G C00B C00E C01O 114.9(3) . . . . ?
C00G C00B C00E C01R -56.9(3) . . . . ?
C00G C00B C00E C01U -119.3(3) . . . . ?
C00H C00U C00V C00T -54.9(2) . . . . ?
C00H C00U C00V C014 127.2(2) . . . . ?
C00I C00D C00J C00N 122.6(2) . . . . ?
C00I C00D C00J C00R -127.7(2) . . . . ?
C00I C00W C00Y C00P 1.4(3) . . . . ?
C00J C00D C00I C00W -179.70(18) . . . . ?
C00J C00R C00S C00O 0.1(3) . . . . ?
C00J C00R C00S C010 -179.9(2) . . . . ?
C00J C00R C00Z C018 -179.9(2) . . . . ?
C00K C00F C00X C015 -0.8(3) . . . . ?
C00K C00U C00V C00T 54.0(2) . . . . ?
C00K C00U C00V C014 -123.9(2) . . . . ?
C00K C011 C016 C015 -0.5(4) . . . . ?
C00L N005 N007 C00N -174.8(2) . . . . ?
C00L C01E C01I C00E 0.7(8) . . . . ?
C00L C01H C01R C00E -0.1(6) . . . . ?
C00L C01S C01U C00E -1.0(7) . . . . ?
C00M N003 N005 N007 0.7(2) . . . . ?
C00M N003 N005 C00L 174.9(2) . . . . ?
C00M C00O C00S C00R -53.8(2) . . . . ?
C00M C00O C00S C010 126.2(2) . . . . ?
C00N C00J C00R C00S 54.0(2) . . . . ?
C00N C00J C00R C00Z -125.7(2) . . . . ?
C00N C00M C00O C00A -56.0(2) . . . . ?
C00N C00M C00O C00S 54.0(2) . . . . ?
C00O C00A C00D C00I -177.73(16) . . . . ?
C00O C00A C00D C00J 0.5(2) . . . . ?
C00O C00A C00P C00Y 179.51(18) . . . . ?
C00O C00M C00N N007 176.34(19) . . . . ?
C00O C00M C00N C00J 0.6(3) . . . . ?
C00O C00S C010 C017 -179.9(2) . . . . ?
C00P C00A C00D C00I 0.7(3) . . . . ?
C00P C00A C00D C00J 178.99(17) . . . . ?
C00P C00A C00O C00M -123.7(2) . . . . ?
C00P C00A C00O C00S 126.9(2) . . . . ?
C00Q N004 N008 C00H 178.07(19) . . . . ?
C00Q C01F C01J C00G 3.8(7) . . . . ?
C00Q C01G C01L C00G -2.5(6) . . . . ?
C00Q C01M C01N C00G -0.5(6) . . . . ?
C00Q C01Q C01T C00G -0.5(6) . . . . ?
C00R C00J C00N N007 130.7(3) . . . . ?
C00R C00J C00N C00M -54.9(2) . . . . ?
C00R C00S C010 C017 0.2(4) . . . . ?
C00R C00Z C018 C017 -0.6(4) . . . . ?
C00S C00R C00Z C018 0.3(4) . . . . ?
C00S C010 C017 C018 -0.4(4) . . . . ?
C00T C009 C00C N002 127.4(2) . . . . ?
C00T C009 C00C C00H -55.8(2) . . . . ?
C00T C009 C00F C00K 54.8(2) . . . . ?
C00T C009 C00F C00X -125.7(2) . . . . ?
C00T C00V C014 C01C -1.3(3) . . . . ?
C00T C019 C01B C01C -0.3(4) . . . . ?
C00U C00K C011 C016 180.0(2) . . . . ?
C00U C00V C014 C01C 176.4(2) . . . . ?
C00V C00T C019 C01B 0.2(3) . . . . ?
C00V C014 C01C C01B 1.3(4) . . . . ?
C00X C00F C00K C00U -179.3(2) . . . . ?
C00X C00F C00K C011 0.7(3) . . . . ?
C00X C015 C016 C011 0.4(4) . . . . ?
C00Z C00R C00S C00O 179.9(2) . . . . ?
C00Z C00R C00S C010 -0.1(3) . . . . ?
C010 C017 C018 C00Z 0.6(4) . . . . ?
C011 C00K C00U C00H -125.3(2) . . . . ?
C011 C00K C00U C00V 125.1(2) . . . . ?
C019 C00T C00V C00U -177.4(2) . . . . ?
C019 C00T C00V C014 0.6(3) . . . . ?
C019 C01B C01C C014 -0.5(4) . . . . ?
C01E C00L C01S C01U 4.6(6) . . . . ?
C01F C00Q C01M C01N 6.7(6) . . . . ?
C01G C00Q C01Q C01T -9.0(6) . . . . ?
C01H C00L C01P C01O 10.7(6) . . . . ?
C01I C00E C01U C01S -3.2(6) . . . . ?
C01J C00G C01N C01M -4.2(5) . . . . ?
C01L C00G C01T C01Q 7.6(5) . . . . ?
C01M C00Q C01F C01J -8.3(6) . . . . ?
C01N C00G C01J C01F 2.6(6) . . . . ?
C01O C00E C01R C01H 7.6(5) . . . . ?
C01P C00L C01H C01R -9.6(6) . . . . ?
C01Q C00Q C01G C01L 10.5(6) . . . . ?
C01R C00E C01O C01P -6.5(6) . . . . ?
C01S C00L C01E C01I -4.6(7) . . . . ?
C01T C00G C01L C01G -6.2(6) . . . . ?
C01U C00E C01I C01E 3.4(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 772 electrons were 
found in a volume of 2476Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3], 1[C5H12] per Asymmetric Unit 
which account for 800 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.750 7.2 0.0 ?
2 0.000 0.750 0.250 7.2 0.0 ?
3 0.098 -0.881 0.543 161.8 56.7 '1 CHCl3'
4 0.098 -0.540 0.043 161.8 56.7 '1 CHCl3'
5 0.250 -0.868 0.250 287.6 79.2 '2 C5H12'
6 0.250 -0.560 0.750 287.6 79.2 '2 C5H12'
7 0.402 -0.134 0.457 161.8 56.7 '1 CHCl3'
8 0.402 -0.544 0.957 161.8 56.7 '1 CHCl3'
9 0.500 0.250 0.250 7.2 0.0 ?
10 0.500 0.750 0.750 7.2 0.0 ?
11 0.598 -0.040 0.043 161.8 56.7 '1 CHCl3'
12 0.598 -0.381 0.543 161.8 56.7 '1 CHCl3'
13 0.750 -0.060 0.750 287.6 79.1 '2 C5H12'
14 0.750 -0.368 0.250 287.6 79.1 '2 C5H12'
15 0.902 -0.044 0.957 161.8 56.7 '1 CHCl3'
16 0.902 -0.634 0.457 161.8 56.7 '1 CHCl3'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ttpe_thf
_audit_block_doi                 10.5517/ccdc.csd.cc2fx8tg
_database_code_depnum_ccdc_archive 'CCDC 2261506'
loop_
_audit_author_name
_audit_author_address
'Hongsik Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ttpe_thf            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.894 Why?
RESPONSE: The low completeness was inevitable  because of the small needle_shaped crystal of TTPE_THF (0.22\\times0.026\\times0.018 mm3) and diffraction measurement method (omega scan). 
;
# Added during the CSD deposition process: Tuesday 08 August 2023 02:05 PM
# end Validation Reply Form

_audit_creation_date             2023-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H56 N12, 1.2[C5H12], 1.6[C4H8O]'
_chemical_formula_sum            'C102.40 H83.20 N12 O1.60'
_chemical_formula_weight         1507.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0039 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.939(8)
_cell_length_b                   6.3270(13)
_cell_length_c                   33.007(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.59(3)
_cell_angle_gamma                90
_cell_volume                     8546(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80429
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3178
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.740
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24614
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.589
_diffrn_reflns_theta_min         1.583
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9299
_reflns_number_total             13047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1438P)²+2.5983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2445
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C01L)=Sof(H01L)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=1-FVAR(1)
 Sof(C01F)=Sof(H01F)=Sof(C01G)=Sof(H01G)=Sof(C01K)=Sof(H01K)=Sof(C01N)=
 Sof(H01N)=FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C01E)=Sof(H01E)=Sof(C5)=Sof(H5)=Sof(C01P)=Sof(H01P)=1-
 FVAR(2)
 Sof(C01C)=Sof(H01C)=Sof(C01D)=Sof(H01D)=Sof(C01M)=Sof(H01M)=Sof(C01O)=
 Sof(H01O)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00S(H00S), C00X(H00X)
3.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C017(H017), C018(H018), C01C(H01C), C01D(H01D),
 C01F(H01F), C01G(H01G), C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O),
 C01L(H01L), C1(H1), C2(H2), C3(H3), C4(H4), C01E(H01E), C5(H5), C01P(H01P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.40311(3) 0.9242(2) 0.58844(4) 0.0369(3) Uani 1 1 d . . . . .
N002 N 0.37797(3) 1.0540(2) 0.57742(4) 0.0388(3) Uani 1 1 d . . . . .
N003 N 0.17295(4) 0.2174(2) 0.65145(5) 0.0438(3) Uani 1 1 d . . . . .
N004 N 0.15254(4) 0.5485(2) 0.66347(4) 0.0416(3) Uani 1 1 d . . . . .
N005 N 0.38352(4) 1.2633(2) 0.58204(5) 0.0454(3) Uani 1 1 d . . . . .
N006 N 0.17386(4) 0.4275(2) 0.64304(5) 0.0428(3) Uani 1 1 d . . . . .
C007 C 0.25452(4) 0.7484(3) 0.51977(5) 0.0368(3) Uani 1 1 d . . . . .
C008 C 0.45759(4) 1.1714(3) 0.65867(4) 0.0370(3) Uani 1 1 d . . . . .
C009 C 0.08488(4) 0.2609(3) 0.69528(4) 0.0373(3) Uani 1 1 d . . . . .
C00A C 0.42604(4) 1.0610(3) 0.60049(4) 0.0357(3) Uani 1 1 d . . . . .
C00B C 0.09720(4) 0.0584(3) 0.68705(4) 0.0366(3) Uani 1 1 d . . . . .
C00C C 0.45997(4) 1.0456(3) 0.61902(4) 0.0360(3) Uani 1 1 d . . . . .
H00C H 0.468176 0.897744 0.622633 0.043 Uiso 1 1 calc R U . . .
C00D C 0.13330(4) 0.0289(3) 0.70035(5) 0.0387(3) Uani 1 1 d . . . . .
H00D H 0.142287 -0.114610 0.694587 0.046 Uiso 1 1 calc R U . . .
C00E C 0.13507(4) 0.0913(3) 0.74502(5) 0.0422(4) Uani 1 1 d . . . . .
C00F C 0.28711(4) 0.8282(3) 0.53455(5) 0.0374(3) Uani 1 1 d . . . . .
C00G C 0.48102(4) 1.1843(3) 0.59199(4) 0.0391(3) Uani 1 1 d . . . . .
C00H C 0.23291(4) 0.6662(3) 0.55194(5) 0.0387(3) Uani 1 1 d . . . . .
C00I C 0.03283(4) 0.1552(3) 0.66668(5) 0.0459(4) Uani 1 1 d . . . . .
H00I H 0.010595 0.186207 0.660149 0.055 Uiso 1 1 calc R U . . .
C00J C 0.46588(4) 1.0960(3) 0.69710(5) 0.0453(4) Uani 1 1 d . . . . .
H00J H 0.473825 0.956014 0.700796 0.054 Uiso 1 1 calc R U . . .
C00K C 0.12285(4) 0.2932(3) 0.75315(5) 0.0418(4) Uani 1 1 d . . . . .
C00L C 0.15005(4) 0.2060(3) 0.67867(5) 0.0393(3) Uani 1 1 d . . . . .
C00M C 0.07767(4) -0.0916(3) 0.66814(5) 0.0407(3) Uani 1 1 d . . . . .
H00M H 0.086223 -0.226972 0.661931 0.049 Uiso 1 1 calc R U . . .
C00N C 0.41407(4) 1.2669(3) 0.59621(5) 0.0406(3) Uani 1 1 d . . . . .
C00O C 0.05271(4) 0.3101(3) 0.68479(5) 0.0415(3) Uani 1 1 d . . . . .
H00O H 0.044317 0.447242 0.689850 0.050 Uiso 1 1 calc R U . . .
C00P C 0.44603(4) 1.3772(3) 0.65358(5) 0.0392(3) Uani 1 1 d . . . . .
C00Q C 0.34733(4) 0.9744(3) 0.56309(5) 0.0379(3) Uani 1 1 d . . . . .
C00R C 0.19395(4) 0.5104(3) 0.61262(5) 0.0410(3) Uani 1 1 d . . . . .
C00S C 0.10981(4) 0.4114(3) 0.71539(5) 0.0393(3) Uani 1 1 d . . . . .
H00S H 0.101156 0.555971 0.720961 0.047 Uiso 1 1 calc R U . . .
C00T C 0.46895(4) 1.3908(3) 0.58673(5) 0.0415(4) Uani 1 1 d . . . . .
C00U C 0.13776(4) 0.4065(3) 0.68645(5) 0.0398(3) Uani 1 1 d . . . . .
C00V C 0.04517(4) -0.0421(3) 0.65822(5) 0.0462(4) Uani 1 1 d . . . . .
H00V H 0.031467 -0.145279 0.645550 0.055 Uiso 1 1 calc R U . . .
C00W C 0.14732(5) -0.0345(4) 0.77625(6) 0.0524(5) Uani 1 1 d . . . . .
H00W H 0.155676 -0.171317 0.770744 0.063 Uiso 1 1 calc R U . . .
C00X C 0.43760(4) 1.4379(3) 0.60974(5) 0.0414(3) Uani 1 1 d . . . . .
H00X H 0.429084 1.585023 0.606160 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.12286(5) 0.3698(4) 0.79249(5) 0.0519(5) Uani 1 1 d . . . . .
H00Y H 0.114689 0.507000 0.798054 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.48583(5) 1.5376(4) 0.56384(5) 0.0535(5) Uani 1 1 d . . . . .
H00Z H 0.477570 1.676626 0.559951 0.064 Uiso 1 1 calc R U . . .
C010 C 0.50988(4) 1.1237(4) 0.57439(5) 0.0501(4) Uani 1 1 d . . . . .
H010 H 0.517898 0.983654 0.577629 0.060 Uiso 1 1 calc R U . . .
C011 C 0.44287(4) 1.5086(4) 0.68669(6) 0.0493(4) Uani 1 1 d . . . . .
H011 H 0.434968 1.648784 0.683127 0.059 Uiso 1 1 calc R U . . .
C012 C 0.45132(5) 1.4346(4) 0.72523(6) 0.0559(5) Uani 1 1 d . . . . .
H012 H 0.449505 1.524907 0.748055 0.067 Uiso 1 1 calc R U . . .
C013 C 0.46226(5) 1.2313(4) 0.73030(5) 0.0559(5) Uani 1 1 d . . . . .
H013 H 0.467487 1.181145 0.756824 0.067 Uiso 1 1 calc R U . . .
C014 C 0.13511(5) 0.2415(5) 0.82377(6) 0.0634(6) Uani 1 1 d . . . . .
H014 H 0.135131 0.291835 0.850884 0.076 Uiso 1 1 calc R U . . .
C015 C 0.14722(5) 0.0422(5) 0.81590(6) 0.0640(6) Uani 1 1 d . . . . .
H015 H 0.155514 -0.042923 0.837550 0.077 Uiso 1 1 calc R U . . .
C017 C 0.52707(5) 1.2719(5) 0.55175(6) 0.0642(7) Uani 1 1 d . . . . .
H017 H 0.547003 1.232807 0.539741 0.077 Uiso 1 1 calc R U . . .
C018 C 0.51505(6) 1.4761(5) 0.54680(6) 0.0684(7) Uani 1 1 d . . . . .
H018 H 0.527002 1.575378 0.531505 0.082 Uiso 1 1 calc R U . . .
C01C C 0.34023(8) 0.7643(6) 0.56253(12) 0.0412(7) Uani 0.530(3) 1 d . . P A 1
H01C H 0.356249 0.664849 0.571465 0.049 Uiso 0.530(3) 1 calc R U P A 1
C01D C 0.30967(8) 0.6947(6) 0.54898(11) 0.0403(7) Uani 0.530(3) 1 d . . P A 1
H01D H 0.304759 0.548119 0.550033 0.048 Uiso 0.530(3) 1 calc R U P A 1
C01F C 0.18309(9) 0.6726(6) 0.59166(11) 0.0433(8) Uani 0.493(3) 1 d . . P B 1
H01F H 0.162572 0.734876 0.597192 0.052 Uiso 0.493(3) 1 calc R U P B 1
C01G C 0.20254(8) 0.7524(6) 0.56076(10) 0.0401(7) Uani 0.493(3) 1 d . . P B 1
H01G H 0.194719 0.869432 0.545290 0.048 Uiso 0.493(3) 1 calc R U P B 1
C01K C 0.22522(8) 0.4269(6) 0.61066(10) 0.0414(8) Uani 0.493(3) 1 d . . P B 1
H01K H 0.232860 0.320784 0.628937 0.050 Uiso 0.493(3) 1 calc R U P B 1
C01M C 0.29420(8) 1.0467(6) 0.53053(11) 0.0467(8) Uani 0.530(3) 1 d . . P A 1
H01M H 0.278685 1.140339 0.518335 0.056 Uiso 0.530(3) 1 calc R U P A 1
C01N C 0.24473(7) 0.5072(6) 0.58050(9) 0.0387(7) Uani 0.493(3) 1 d . . P B 1
H01N H 0.266471 0.456467 0.578506 0.046 Uiso 0.493(3) 1 calc R U P B 1
C01O C 0.32428(8) 1.1204(6) 0.54481(12) 0.0509(9) Uani 0.530(3) 1 d . . P A 1
H01O H 0.329634 1.265934 0.542559 0.061 Uiso 0.530(3) 1 calc R U P A 1
C01L C 0.20616(9) 0.3718(6) 0.58150(10) 0.0444(8) Uani 0.507(3) 1 d . . P B 2
H01L H 0.201247 0.225104 0.582092 0.053 Uiso 0.507(3) 1 calc R U P B 2
C1 C 0.22496(8) 0.4528(6) 0.55089(9) 0.0415(7) Uani 0.507(3) 1 d . . P B 2
H1 H 0.232247 0.364502 0.529692 0.050 Uiso 0.507(3) 1 calc R U P B 2
C2 C 0.21985(10) 0.7980(6) 0.57816(11) 0.0468(8) Uani 0.507(3) 1 d . . P B 2
H2 H 0.223976 0.945238 0.576000 0.056 Uiso 0.507(3) 1 calc R U P B 2
C3 C 0.20023(9) 0.7241(6) 0.60877(10) 0.0436(8) Uani 0.507(3) 1 d . . P B 2
H3 H 0.191043 0.821271 0.627209 0.052 Uiso 0.507(3) 1 calc R U P B 2
C4 C 0.34670(8) 0.7985(6) 0.54011(11) 0.0375(8) Uani 0.470(3) 1 d . . P A 2
H4 H 0.366324 0.727435 0.533677 0.045 Uiso 0.470(3) 1 calc R U P A 2
C01E C 0.31654(8) 0.7240(6) 0.52607(11) 0.0357(7) Uani 0.470(3) 1 d . . P A 2
H01E H 0.315746 0.598599 0.510235 0.043 Uiso 0.470(3) 1 calc R U P A 2
C5 C 0.28961(8) 0.9941(6) 0.56321(10) 0.0388(8) Uani 0.470(3) 1 d . . P A 2
H5 H 0.270143 1.053667 0.573289 0.047 Uiso 0.470(3) 1 calc R U P A 2
C01P C 0.31943(8) 1.0727(6) 0.57709(10) 0.0391(8) Uani 0.470(3) 1 d . . P A 2
H01P H 0.320776 1.188545 0.595367 0.047 Uiso 0.470(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 N002 1.3583(19) . ?
N001 C00A 1.329(2) . ?
N002 N005 1.352(2) . ?
N002 C00Q 1.4205(19) . ?
N003 N006 1.359(2) . ?
N003 C00L 1.319(2) . ?
N004 N006 1.355(2) . ?
N004 C00U 1.332(2) . ?
N005 C00N 1.323(2) . ?
N006 C00R 1.416(2) . ?
C007 C007 1.347(3) 7_566 ?
C007 C00F 1.496(2) . ?
C007 C00H 1.494(2) . ?
C008 C00C 1.537(2) . ?
C008 C00J 1.389(2) . ?
C008 C00P 1.394(3) . ?
C009 C00B 1.406(2) . ?
C009 C00O 1.388(2) . ?
C009 C00S 1.533(2) . ?
C00A C00C 1.505(2) . ?
C00A C00N 1.398(2) . ?
C00B C00D 1.541(2) . ?
C00B C00M 1.379(2) . ?
C00C H00C 1.0000 . ?
C00C C00G 1.533(2) . ?
C00D H00D 1.0000 . ?
C00D C00E 1.526(2) . ?
C00D C00L 1.505(2) . ?
C00E C00K 1.401(3) . ?
C00E C00W 1.385(3) . ?
C00F C01D 1.330(4) . ?
C00F C01M 1.419(4) . ?
C00F C01E 1.408(4) . ?
C00F C5 1.415(4) . ?
C00G C00T 1.406(3) . ?
C00G C010 1.385(2) . ?
C00H C01G 1.396(4) . ?
C00H C01N 1.453(4) . ?
C00H C1 1.389(4) . ?
C00H C2 1.325(4) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.397(3) . ?
C00I C00V 1.378(3) . ?
C00J H00J 0.9500 . ?
C00J C013 1.402(3) . ?
C00K C00S 1.536(2) . ?
C00K C00Y 1.386(2) . ?
C00L C00U 1.392(2) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.397(3) . ?
C00N C00X 1.508(2) . ?
C00O H00O 0.9500 . ?
C00P C00X 1.527(2) . ?
C00P C011 1.382(2) . ?
C00Q C01C 1.361(4) . ?
C00Q C01O 1.441(4) . ?
C00Q C4 1.346(4) . ?
C00Q C01P 1.391(4) . ?
C00R C01F 1.309(4) . ?
C00R C01K 1.388(4) . ?
C00R C01L 1.450(4) . ?
C00R C3 1.383(4) . ?
C00S H00S 1.0000 . ?
C00S C00U 1.511(2) . ?
C00T C00X 1.538(3) . ?
C00T C00Z 1.393(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C015 1.396(3) . ?
C00X H00X 1.0000 . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.396(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.392(4) . ?
C010 H010 0.9500 . ?
C010 C017 1.401(3) . ?
C011 H011 0.9500 . ?
C011 C012 1.390(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.371(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C015 1.382(4) . ?
C015 H015 0.9500 . ?
C017 H017 0.9500 . ?
C017 C018 1.390(4) . ?
C018 H018 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01D 1.389(4) . ?
C01D H01D 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01G 1.405(5) . ?
C01G H01G 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01N 1.390(4) . ?
C01M H01M 0.9500 . ?
C01M C01O 1.387(4) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C1 1.385(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C01E 1.389(4) . ?
C01E H01E 0.9500 . ?
C5 H5 0.9500 . ?
C5 C01P 1.384(4) . ?
C01P H01P 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
C00A N001 N002 102.12(14) . . ?
N001 N002 C00Q 122.02(14) . . ?
N005 N002 N001 116.01(13) . . ?
N005 N002 C00Q 121.94(14) . . ?
C00L N003 N006 102.50(14) . . ?
C00U N004 N006 102.24(15) . . ?
C00N N005 N002 102.18(14) . . ?
N003 N006 C00R 121.77(14) . . ?
N004 N006 N003 115.43(14) . . ?
N004 N006 C00R 122.62(16) . . ?
C007 C007 C00F 121.97(18) 7_566 . ?
C007 C007 C00H 122.81(18) 7_566 . ?
C00H C007 C00F 115.22(13) . . ?
C00J C008 C00C 125.44(17) . . ?
C00J C008 C00P 120.32(16) . . ?
C00P C008 C00C 114.24(13) . . ?
C00B C009 C00S 114.28(14) . . ?
C00O C009 C00B 119.95(16) . . ?
C00O C009 C00S 125.77(16) . . ?
N001 C00A C00C 135.68(15) . . ?
N001 C00A C00N 109.50(13) . . ?
C00N C00A C00C 114.73(14) . . ?
C009 C00B C00D 113.69(14) . . ?
C00M C00B C009 120.50(15) . . ?
C00M C00B C00D 125.80(16) . . ?
C008 C00C H00C 114.3 . . ?
C00A C00C C008 103.46(13) . . ?
C00A C00C H00C 114.3 . . ?
C00A C00C C00G 104.70(12) . . ?
C00G C00C C008 104.42(13) . . ?
C00G C00C H00C 114.3 . . ?
C00B C00D H00D 114.3 . . ?
C00E C00D C00B 105.25(13) . . ?
C00E C00D H00D 114.3 . . ?
C00L C00D C00B 102.73(13) . . ?
C00L C00D H00D 114.3 . . ?
C00L C00D C00E 104.89(14) . . ?
C00K C00E C00D 114.42(15) . . ?
C00W C00E C00D 125.20(19) . . ?
C00W C00E C00K 120.37(17) . . ?
C01D C00F C007 120.4(2) . . ?
C01D C00F C01M 120.7(2) . . ?
C01M C00F C007 118.76(18) . . ?
C01E C00F C007 122.5(2) . . ?
C01E C00F C5 115.7(2) . . ?
C5 C00F C007 121.05(18) . . ?
C00T C00G C00C 113.72(14) . . ?
C010 C00G C00C 125.84(18) . . ?
C010 C00G C00T 120.42(17) . . ?
C01G C00H C007 124.1(2) . . ?
C01G C00H C01N 114.7(2) . . ?
C01N C00H C007 120.59(17) . . ?
C1 C00H C007 117.61(19) . . ?
C2 C00H C007 120.2(2) . . ?
C2 C00H C1 121.9(2) . . ?
C00O C00I H00I 119.7 . . ?
C00V C00I H00I 119.7 . . ?
C00V C00I C00O 120.62(16) . . ?
C008 C00J H00J 120.8 . . ?
C008 C00J C013 118.4(2) . . ?
C013 C00J H00J 120.8 . . ?
C00E C00K C00S 113.97(14) . . ?
C00Y C00K C00E 120.50(18) . . ?
C00Y C00K C00S 125.52(19) . . ?
N003 C00L C00D 134.97(16) . . ?
N003 C00L C00U 110.09(15) . . ?
C00U C00L C00D 114.79(14) . . ?
C00B C00M H00M 120.4 . . ?
C00B C00M C00V 119.25(17) . . ?
C00V C00M H00M 120.4 . . ?
N005 C00N C00A 110.18(15) . . ?
N005 C00N C00X 134.98(16) . . ?
C00A C00N C00X 114.79(14) . . ?
C009 C00O C00I 119.14(17) . . ?
C009 C00O H00O 120.4 . . ?
C00I C00O H00O 120.4 . . ?
C008 C00P C00X 114.58(14) . . ?
C011 C00P C008 120.39(17) . . ?
C011 C00P C00X 125.03(18) . . ?
N002 C00Q C01O 118.3(2) . . ?
C01C C00Q N002 122.50(19) . . ?
C01C C00Q C01O 118.9(2) . . ?
C4 C00Q N002 118.93(19) . . ?
C4 C00Q C01P 123.6(2) . . ?
C01P C00Q N002 117.17(19) . . ?
N006 C00R C01L 119.8(2) . . ?
C01F C00R N006 118.0(2) . . ?
C01F C00R C01K 125.0(2) . . ?
C01K C00R N006 116.5(2) . . ?
C3 C00R N006 122.70(19) . . ?
C3 C00R C01L 117.2(2) . . ?
C009 C00S C00K 105.16(14) . . ?
C009 C00S H00S 114.4 . . ?
C00K C00S H00S 114.4 . . ?
C00U C00S C009 102.74(12) . . ?
C00U C00S C00K 104.52(14) . . ?
C00U C00S H00S 114.4 . . ?
C00G C00T C00X 114.47(15) . . ?
C00Z C00T C00G 120.57(18) . . ?
C00Z C00T C00X 124.88(19) . . ?
N004 C00U C00L 109.73(14) . . ?
N004 C00U C00S 135.27(16) . . ?
C00L C00U C00S 114.77(15) . . ?
C00I C00V C00M 120.50(16) . . ?
C00I C00V H00V 119.8 . . ?
C00M C00V H00V 119.8 . . ?
C00E C00W H00W 120.4 . . ?
C00E C00W C015 119.2(2) . . ?
C015 C00W H00W 120.4 . . ?
C00N C00X C00P 103.07(14) . . ?
C00N C00X C00T 104.45(15) . . ?
C00N C00X H00X 114.5 . . ?
C00P C00X C00T 104.45(12) . . ?
C00P C00X H00X 114.5 . . ?
C00T C00X H00X 114.5 . . ?
C00K C00Y H00Y 120.6 . . ?
C00K C00Y C014 118.7(2) . . ?
C014 C00Y H00Y 120.6 . . ?
C00T C00Z H00Z 120.7 . . ?
C018 C00Z C00T 118.6(2) . . ?
C018 C00Z H00Z 120.7 . . ?
C00G C010 H010 120.5 . . ?
C00G C010 C017 119.0(2) . . ?
C017 C010 H010 120.5 . . ?
C00P C011 H011 120.2 . . ?
C00P C011 C012 119.6(2) . . ?
C012 C011 H011 120.2 . . ?
C011 C012 H012 120.0 . . ?
C013 C012 C011 120.00(17) . . ?
C013 C012 H012 120.0 . . ?
C00J C013 H013 119.4 . . ?
C012 C013 C00J 121.27(18) . . ?
C012 C013 H013 119.4 . . ?
C00Y C014 H014 119.5 . . ?
C015 C014 C00Y 121.00(19) . . ?
C015 C014 H014 119.5 . . ?
C00W C015 H015 119.9 . . ?
C014 C015 C00W 120.3(2) . . ?
C014 C015 H015 119.9 . . ?
C010 C017 H017 119.9 . . ?
C018 C017 C010 120.2(2) . . ?
C018 C017 H017 119.9 . . ?
C00Z C018 H018 119.4 . . ?
C017 C018 C00Z 121.2(2) . . ?
C017 C018 H018 119.4 . . ?
C00Q C01C H01C 119.8 . . ?
C00Q C01C C01D 120.3(3) . . ?
C01D C01C H01C 119.8 . . ?
C00F C01D C01C 121.6(3) . . ?
C00F C01D H01D 119.2 . . ?
C01C C01D H01D 119.2 . . ?
C00R C01F H01F 120.8 . . ?
C00R C01F C01G 118.3(3) . . ?
C01G C01F H01F 120.8 . . ?
C00H C01G C01F 122.5(3) . . ?
C00H C01G H01G 118.7 . . ?
C01F C01G H01G 118.7 . . ?
C00R C01K H01K 121.8 . . ?
C00R C01K C01N 116.4(3) . . ?
C01N C01K H01K 121.8 . . ?
C00F C01M H01M 120.7 . . ?
C01O C01M C00F 118.5(3) . . ?
C01O C01M H01M 120.7 . . ?
C00H C01N H01N 119.0 . . ?
C01K C01N C00H 122.0(3) . . ?
C01K C01N H01N 119.0 . . ?
C00Q C01O H01O 120.3 . . ?
C01M C01O C00Q 119.5(3) . . ?
C01M C01O H01O 120.3 . . ?
C00R C01L H01L 119.9 . . ?
C1 C01L C00R 120.2(3) . . ?
C1 C01L H01L 119.9 . . ?
C00H C1 H1 120.8 . . ?
C01L C1 C00H 118.4(3) . . ?
C01L C1 H1 120.8 . . ?
C00H C2 H2 119.5 . . ?
C00H C2 C3 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C00R C3 C2 120.6(3) . . ?
C00R C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C00Q C4 H4 120.9 . . ?
C00Q C4 C01E 118.1(3) . . ?
C01E C4 H4 120.9 . . ?
C00F C01E H01E 118.9 . . ?
C4 C01E C00F 122.1(3) . . ?
C4 C01E H01E 118.9 . . ?
C00F C5 H5 118.9 . . ?
C01P C5 C00F 122.3(3) . . ?
C01P C5 H5 118.9 . . ?
C00Q C01P H01P 121.5 . . ?
C5 C01P C00Q 117.0(3) . . ?
C5 C01P H01P 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 N002 N005 C00N 1.0(2) . . . . ?
N001 N002 C00Q C01C 5.5(3) . . . . ?
N001 N002 C00Q C01O -168.3(2) . . . . ?
N001 N002 C00Q C4 -35.7(3) . . . . ?
N001 N002 C00Q C01P 138.2(2) . . . . ?
N001 C00A C00C C008 -122.43(19) . . . . ?
N001 C00A C00C C00G 128.46(19) . . . . ?
N001 C00A C00N N005 0.9(2) . . . . ?
N001 C00A C00N C00X 178.77(14) . . . . ?
N002 N001 C00A C00C 175.93(17) . . . . ?
N002 N001 C00A C00N -0.23(17) . . . . ?
N002 N005 C00N C00A -1.06(19) . . . . ?
N002 N005 C00N C00X -178.4(2) . . . . ?
N002 C00Q C01C C01D 178.7(3) . . . . ?
N002 C00Q C01O C01M 179.9(3) . . . . ?
N002 C00Q C4 C01E -179.5(3) . . . . ?
N002 C00Q C01P C5 -179.7(3) . . . . ?
N003 N006 C00R C01F 145.3(3) . . . . ?
N003 N006 C00R C01K -41.7(3) . . . . ?
N003 N006 C00R C01L 19.2(3) . . . . ?
N003 N006 C00R C3 -167.0(2) . . . . ?
N003 C00L C00U N004 1.1(2) . . . . ?
N003 C00L C00U C00S 176.41(14) . . . . ?
N004 N006 C00R C01F -29.5(3) . . . . ?
N004 N006 C00R C01K 143.4(2) . . . . ?
N004 N006 C00R C01L -155.7(2) . . . . ?
N004 N006 C00R C3 18.1(3) . . . . ?
N005 N002 C00Q C01C -172.5(2) . . . . ?
N005 N002 C00Q C01O 13.8(3) . . . . ?
N005 N002 C00Q C4 146.3(2) . . . . ?
N005 N002 C00Q C01P -39.8(3) . . . . ?
N005 C00N C00X C00P 121.2(2) . . . . ?
N005 C00N C00X C00T -129.9(2) . . . . ?
N006 N003 C00L C00D 174.80(18) . . . . ?
N006 N003 C00L C00U -0.43(18) . . . . ?
N006 N004 C00U C00L -1.16(18) . . . . ?
N006 N004 C00U C00S -175.14(18) . . . . ?
N006 C00R C01F C01G -178.5(3) . . . . ?
N006 C00R C01K C01N 179.4(3) . . . . ?
N006 C00R C01L C1 177.9(3) . . . . ?
N006 C00R C3 C2 -179.4(3) . . . . ?
C007 C007 C00F C01D -110.6(3) 7_566 . . . ?
C007 C007 C00F C01M 65.5(3) 7_566 . . . ?
C007 C007 C00F C01E -69.0(3) 7_566 . . . ?
C007 C007 C00F C5 121.2(3) 7_566 . . . ?
C007 C007 C00H C01G -61.7(3) 7_566 . . . ?
C007 C007 C00H C01N 127.6(3) 7_566 . . . ?
C007 C007 C00H C1 64.7(3) 7_566 . . . ?
C007 C007 C00H C2 -109.8(3) 7_566 . . . ?
C007 C00F C01D C01C 179.4(3) . . . . ?
C007 C00F C01M C01O 179.1(3) . . . . ?
C007 C00F C01E C4 -179.6(3) . . . . ?
C007 C00F C5 C01P -179.3(3) . . . . ?
C007 C00H C01G C01F -179.1(3) . . . . ?
C007 C00H C01N C01K -179.7(3) . . . . ?
C007 C00H C1 C01L 177.2(3) . . . . ?
C007 C00H C2 C3 -178.7(3) . . . . ?
C008 C00C C00G C00T -55.15(16) . . . . ?
C008 C00C C00G C010 123.18(16) . . . . ?
C008 C00J C013 C012 -1.1(3) . . . . ?
C008 C00P C00X C00N 54.34(18) . . . . ?
C008 C00P C00X C00T -54.59(18) . . . . ?
C008 C00P C011 C012 0.1(2) . . . . ?
C009 C00B C00D C00E 53.92(17) . . . . ?
C009 C00B C00D C00L -55.63(16) . . . . ?
C009 C00B C00M C00V -1.8(2) . . . . ?
C009 C00S C00U N004 118.1(2) . . . . ?
C009 C00S C00U C00L -55.71(18) . . . . ?
C00A N001 N002 N005 -0.48(18) . . . . ?
C00A N001 N002 C00Q -178.58(14) . . . . ?
C00A C00C C00G C00T 53.26(16) . . . . ?
C00A C00C C00G C010 -128.41(16) . . . . ?
C00A C00N C00X C00P -56.01(19) . . . . ?
C00A C00N C00X C00T 52.91(19) . . . . ?
C00B C009 C00O C00I 1.0(2) . . . . ?
C00B C009 C00S C00K -54.36(16) . . . . ?
C00B C009 C00S C00U 54.75(17) . . . . ?
C00B C00D C00E C00K -54.56(18) . . . . ?
C00B C00D C00E C00W 125.18(18) . . . . ?
C00B C00D C00L N003 -119.3(2) . . . . ?
C00B C00D C00L C00U 55.72(17) . . . . ?
C00B C00M C00V C00I 0.9(2) . . . . ?
C00C C008 C00J C013 -179.96(15) . . . . ?
C00C C008 C00P C00X 0.61(19) . . . . ?
C00C C008 C00P C011 -179.57(14) . . . . ?
C00C C00A C00N N005 -176.18(14) . . . . ?
C00C C00A C00N C00X 1.7(2) . . . . ?
C00C C00G C00T C00X 1.26(18) . . . . ?
C00C C00G C00T C00Z 178.29(13) . . . . ?
C00C C00G C010 C017 -177.37(15) . . . . ?
C00D C00B C00M C00V 179.39(15) . . . . ?
C00D C00E C00K C00S 0.5(2) . . . . ?
C00D C00E C00K C00Y 179.78(15) . . . . ?
C00D C00E C00W C015 -179.52(17) . . . . ?
C00D C00L C00U N004 -175.22(14) . . . . ?
C00D C00L C00U C00S 0.1(2) . . . . ?
C00E C00D C00L N003 130.8(2) . . . . ?
C00E C00D C00L C00U -54.10(18) . . . . ?
C00E C00K C00S C009 53.99(17) . . . . ?
C00E C00K C00S C00U -53.84(18) . . . . ?
C00E C00K C00Y C014 -0.3(3) . . . . ?
C00E C00W C015 C014 -0.2(3) . . . . ?
C00F C007 C00H C01G 118.1(2) . . . . ?
C00F C007 C00H C01N -52.6(3) . . . . ?
C00F C007 C00H C1 -115.5(2) . . . . ?
C00F C007 C00H C2 70.0(3) . . . . ?
C00F C01M C01O C00Q 0.1(5) . . . . ?
C00F C5 C01P C00Q -3.0(5) . . . . ?
C00G C00T C00X C00N -54.34(16) . . . . ?
C00G C00T C00X C00P 53.57(17) . . . . ?
C00G C00T C00Z C018 -0.8(2) . . . . ?
C00G C010 C017 C018 -0.6(3) . . . . ?
C00H C007 C00F C01D 69.6(3) . . . . ?
C00H C007 C00F C01M -114.3(2) . . . . ?
C00H C007 C00F C01E 111.2(2) . . . . ?
C00H C007 C00F C5 -58.6(3) . . . . ?
C00H C2 C3 C00R 0.2(6) . . . . ?
C00J C008 C00C C00A 125.31(17) . . . . ?
C00J C008 C00C C00G -125.36(17) . . . . ?
C00J C008 C00P C00X -179.49(14) . . . . ?
C00J C008 C00P C011 0.3(2) . . . . ?
C00K C00E C00W C015 0.2(3) . . . . ?
C00K C00S C00U N004 -132.4(2) . . . . ?
C00K C00S C00U C00L 53.89(18) . . . . ?
C00K C00Y C014 C015 0.4(3) . . . . ?
C00L N003 N006 N004 -0.3(2) . . . . ?
C00L N003 N006 C00R -175.52(16) . . . . ?
C00L C00D C00E C00K 53.42(17) . . . . ?
C00L C00D C00E C00W -126.83(18) . . . . ?
C00M C00B C00D C00E -127.16(17) . . . . ?
C00M C00B C00D C00L 123.29(17) . . . . ?
C00N C00A C00C C008 53.59(17) . . . . ?
C00N C00A C00C C00G -55.52(17) . . . . ?
C00O C009 C00B C00D 179.77(13) . . . . ?
C00O C009 C00B C00M 0.8(2) . . . . ?
C00O C009 C00S C00K 126.40(16) . . . . ?
C00O C009 C00S C00U -124.49(16) . . . . ?
C00O C00I C00V C00M 0.9(3) . . . . ?
C00P C008 C00C C00A -54.80(17) . . . . ?
C00P C008 C00C C00G 54.53(16) . . . . ?
C00P C008 C00J C013 0.2(2) . . . . ?
C00P C011 C012 C013 -0.9(3) . . . . ?
C00Q N002 N005 C00N 179.09(15) . . . . ?
C00Q C01C C01D C00F 3.0(5) . . . . ?
C00Q C4 C01E C00F 1.1(5) . . . . ?
C00R C01F C01G C00H -0.5(6) . . . . ?
C00R C01K C01N C00H -1.4(5) . . . . ?
C00R C01L C1 C00H 2.8(5) . . . . ?
C00S C009 C00B C00D 0.49(18) . . . . ?
C00S C009 C00B C00M -178.49(14) . . . . ?
C00S C009 C00O C00I -179.78(14) . . . . ?
C00S C00K C00Y C014 178.90(17) . . . . ?
C00T C00G C010 C017 0.9(2) . . . . ?
C00T C00Z C018 C017 1.1(3) . . . . ?
C00U N004 N006 N003 1.0(2) . . . . ?
C00U N004 N006 C00R 176.10(16) . . . . ?
C00V C00I C00O C009 -1.9(2) . . . . ?
C00W C00E C00K C00S -179.29(16) . . . . ?
C00W C00E C00K C00Y 0.0(2) . . . . ?
C00X C00P C011 C012 179.86(16) . . . . ?
C00X C00T C00Z C018 175.89(16) . . . . ?
C00Y C00K C00S C009 -125.28(17) . . . . ?
C00Y C00K C00S C00U 126.90(17) . . . . ?
C00Y C014 C015 C00W -0.1(3) . . . . ?
C00Z C00T C00X C00N 128.77(16) . . . . ?
C00Z C00T C00X C00P -123.32(17) . . . . ?
C010 C00G C00T C00X -177.17(14) . . . . ?
C010 C00G C00T C00Z -0.1(2) . . . . ?
C010 C017 C018 C00Z -0.4(3) . . . . ?
C011 C00P C00X C00N -125.48(17) . . . . ?
C011 C00P C00X C00T 125.59(17) . . . . ?
C011 C012 C013 C00J 1.5(3) . . . . ?
C01C C00Q C01O C01M 6.0(5) . . . . ?
C01D C00F C01M C01O -4.8(5) . . . . ?
C01F C00R C01K C01N -8.2(5) . . . . ?
C01G C00H C01N C01K 8.7(4) . . . . ?
C01K C00R C01F C01G 9.2(5) . . . . ?
C01M C00F C01D C01C 3.4(5) . . . . ?
C01N C00H C01G C01F -7.9(5) . . . . ?
C01O C00Q C01C C01D -7.6(5) . . . . ?
C01L C00R C3 C2 -5.4(5) . . . . ?
C1 C00H C2 C3 7.0(5) . . . . ?
C2 C00H C1 C01L -8.4(5) . . . . ?
C3 C00R C01L C1 3.8(4) . . . . ?
C4 C00Q C01P C5 -6.1(5) . . . . ?
C01E C00F C5 C01P 10.2(5) . . . . ?
C5 C00F C01E C4 -9.3(5) . . . . ?
C01P C00Q C4 C01E 7.1(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 460 electrons were 
found in a volume of 2508Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
4.8[C5H12], 6.4[C4H8O] per Unit Cell 
which account for 458 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.750 7.2 0.0 ?
2 0.000 0.750 0.250 7.2 0.0 ?
3 0.098 -0.776 0.543 163.5 24.6 '0.6 C5H12'
4 0.098 -0.032 0.043 163.5 24.6 '0.6 C5H12'
5 0.250 -0.717 0.250 291.9 65.2 '1.6 C4H8O'
6 0.250 -0.159 0.750 291.9 65.2 '1.6 C4H8O'
7 0.402 -0.054 0.457 163.5 24.6 '0.6 C5H12'
8 0.402 -0.739 0.957 163.5 24.6 '0.6 C5H12'
9 0.500 0.250 0.250 7.2 0.0 ?
10 0.500 0.750 0.750 7.2 0.0 ?
11 0.598 -0.532 0.043 163.5 24.6 '0.6 C5H12'
12 0.598 -0.276 0.543 163.5 24.6 '0.6 C5H12'
13 0.750 -0.659 0.750 291.9 65.2 '1.6 C4H8O'
14 0.750 -0.217 0.250 291.9 65.2 '1.6 C4H8O'
15 0.902 -0.239 0.957 163.5 24.6 '0.6 C5H12'
16 0.902 -0.554 0.457 163.5 24.6 '0.6 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ttpe_3d
_audit_block_doi                 10.5517/ccdc.csd.cc2fx8sf
_database_code_depnum_ccdc_archive 'CCDC 2261505'
loop_
_audit_author_name
_audit_author_address
'Hongsik Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H56 N12, 3[C3H6O]'
_chemical_formula_sum            'C99.75 H75.50 N12 O3.25'
_chemical_formula_weight         1494.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.676(7)
_cell_length_b                   17.316(4)
_cell_length_c                   29.967(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.09(3)
_cell_angle_gamma                90
_cell_volume                     16118(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    126158
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.639
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            39889
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.639
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.472
_diffrn_reflns_theta_min         1.404
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.639
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'BLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11445
_reflns_number_total             21111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         21111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C00Z(H00Z), C01A(H01A), C01B(H01B), C01H(H01H), C01T(H01T), C01W(H01W),
 C01Z(H01Z), C02E(H02E)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00L(H00L), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00W(H00W), C010(H010), C014(H014), C018(H018), C01E(H01E),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01Y(H01Y),
 C020(H020), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C02A(H02A), C02B(H02B), C02C(H02C), C02F(H02F), C02G(H02G), C02I(H02I),
 C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.81774(4) 0.43975(8) 0.36285(5) 0.0336(3) Uani 1 1 d . . . . .
N002 N 0.83219(4) 0.37102(8) 0.35166(5) 0.0349(3) Uani 1 1 d . . . . .
N003 N 0.52267(4) 0.42874(9) 0.36918(5) 0.0360(3) Uani 1 1 d . . . . .
N004 N 0.84615(4) 0.47961(8) 0.39771(5) 0.0339(3) Uani 1 1 d . . . . .
N005 N 0.44853(4) 0.63962(9) 0.08013(5) 0.0374(3) Uani 1 1 d . . . . .
N006 N 0.48279(4) 0.40520(9) 0.34342(5) 0.0363(3) Uani 1 1 d . . . . .
N007 N 0.53130(4) 0.42534(8) 0.41646(5) 0.0361(3) Uani 1 1 d . . . . .
N008 N 0.46321(4) 0.65454(9) 0.12681(5) 0.0352(3) Uani 1 1 d . . . . .
N009 N 0.43511(5) 0.69031(9) 0.14524(5) 0.0395(4) Uani 1 1 d . . . . .
N00A N 0.75477(5) 0.64658(8) 0.14468(5) 0.0373(3) Uani 1 1 d . . . . .
N00B N 0.76890(5) 0.71973(8) 0.14348(5) 0.0377(3) Uani 1 1 d . . . . .
N00C N 0.77304(5) 0.59250(9) 0.12407(6) 0.0422(4) Uani 1 1 d . . . . .
C00D C 0.68929(5) 0.51010(10) 0.30395(6) 0.0310(4) Uani 1 1 d . . . . .
C00E C 0.72240(5) 0.56420(10) 0.31625(6) 0.0333(4) Uani 1 1 d . . . . .
H00E H 0.715763 0.617536 0.311187 0.040 Uiso 1 1 calc R U . . .
C00F C 0.88047(5) 0.43469(9) 0.40870(6) 0.0316(4) Uani 1 1 d . . . . .
C00G C 0.57393(5) 0.57826(10) 0.16267(6) 0.0355(4) Uani 1 1 d . . . . .
H00G H 0.593037 0.554100 0.148695 0.043 Uiso 1 1 calc R U . . .
C00H C 0.66586(5) 0.58895(10) 0.21464(6) 0.0316(4) Uani 1 1 d . . . . .
C00I C 0.59196(5) 0.48675(10) 0.37358(6) 0.0356(4) Uani 1 1 d . . . . .
H00I H 0.598711 0.492777 0.406589 0.043 Uiso 1 1 calc R U . . .
C00J C 0.46282(5) 0.29270(10) 0.45047(6) 0.0336(4) Uani 1 1 d . . . . .
C00K C 0.43394(5) 0.28124(10) 0.40528(6) 0.0345(4) Uani 1 1 d . . . . .
C00L C 0.47463(5) 0.23121(10) 0.48116(7) 0.0371(4) Uani 1 1 d . . . . .
H00L H 0.493087 0.238887 0.512291 0.045 Uiso 1 1 calc R U . . .
C00M C 0.77436(5) 0.46376(10) 0.34295(6) 0.0318(4) Uani 1 1 d . . . . .
C00N C 0.64338(5) 0.53132(10) 0.27953(6) 0.0332(4) Uani 1 1 d . . . . .
C00O C 0.87207(5) 0.36849(10) 0.38055(6) 0.0336(4) Uani 1 1 d . . . . .
C00P C 0.69996(5) 0.43245(10) 0.31301(6) 0.0363(4) Uani 1 1 d . . . . .
H00P H 0.677658 0.394919 0.306064 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.69375(5) 0.53386(10) 0.20666(6) 0.0337(4) Uani 1 1 d . . . . .
H00Q H 0.692619 0.482449 0.217286 0.040 Uiso 1 1 calc R U . . .
C00R C 0.72447(5) 0.62711(10) 0.16788(6) 0.0330(4) Uani 1 1 d . . . . .
C00S C 0.76490(5) 0.54154(10) 0.33577(6) 0.0336(4) Uani 1 1 d . . . . .
H00S H 0.787265 0.578937 0.344122 0.040 Uiso 1 1 calc R U . . .
C00T C 0.58818(5) 0.59367(10) 0.21043(6) 0.0335(4) Uani 1 1 d . . . . .
C00U C 0.61151(5) 0.50364(10) 0.30251(6) 0.0336(4) Uani 1 1 d . . . . .
C00V C 0.40913(5) 0.66781(11) 0.06841(6) 0.0370(4) Uani 1 1 d . . . . .
C00W C 0.74215(5) 0.40890(10) 0.33181(6) 0.0358(4) Uani 1 1 d . . . . .
H00W H 0.748933 0.355646 0.337027 0.043 Uiso 1 1 calc R U . . .
C00X C 0.92227(5) 0.35897(10) 0.47342(6) 0.0336(4) Uani 1 1 d . . . . .
C00Y C 0.55337(5) 0.45427(10) 0.34782(6) 0.0354(4) Uani 1 1 d . . . . .
C00Z C 0.90763(5) 0.30971(10) 0.39295(6) 0.0352(4) Uani 1 1 d . . . . .
H00Z H 0.901508 0.262855 0.372438 0.042 Uiso 1 1 calc R U . . .
C010 C 0.53285(5) 0.59692(10) 0.13475(6) 0.0355(4) Uani 1 1 d . . . . .
H010 H 0.523742 0.584775 0.102226 0.043 Uiso 1 1 calc R U . . .
C011 C 0.50523(5) 0.63334(10) 0.15459(6) 0.0337(4) Uani 1 1 d . . . . .
C012 C 0.46530(5) 0.38629(10) 0.37618(6) 0.0345(4) Uani 1 1 d . . . . .
C013 C 0.63281(5) 0.56941(10) 0.23810(6) 0.0338(4) Uani 1 1 d . . . . .
C014 C 0.62074(5) 0.51047(10) 0.35097(6) 0.0345(4) Uani 1 1 d . . . . .
H014 H 0.647530 0.532001 0.368928 0.041 Uiso 1 1 calc R U . . .
C015 C 0.91380(5) 0.29271(10) 0.44485(6) 0.0350(4) Uani 1 1 d . . . . .
C016 C 0.49482(5) 0.39778(10) 0.42061(6) 0.0345(4) Uani 1 1 d . . . . .
C017 C 0.40715(6) 0.41181(10) 0.40712(6) 0.0362(4) Uani 1 1 d . . . . .
C018 C 0.66816(5) 0.66373(10) 0.19864(6) 0.0346(4) Uani 1 1 d . . . . .
H018 H 0.649360 0.702097 0.203855 0.042 Uiso 1 1 calc R U . . .
C019 C 0.95677(5) 0.41941(10) 0.42143(6) 0.0357(4) Uani 1 1 d . . . . .
C01A C 0.92336(5) 0.43403(10) 0.44677(6) 0.0338(4) Uani 1 1 d . . . . .
H01A H 0.929086 0.481225 0.467002 0.041 Uiso 1 1 calc R U . . .
C01B C 0.42216(5) 0.35489(10) 0.37621(6) 0.0354(4) Uani 1 1 d . . . . .
H01B H 0.401127 0.347124 0.344231 0.042 Uiso 1 1 calc R U . . .
C01C C 0.40093(6) 0.69876(11) 0.10786(6) 0.0381(4) Uani 1 1 d . . . . .
C01D C 0.94863(5) 0.35309(10) 0.39304(6) 0.0350(4) Uani 1 1 d . . . . .
C01E C 0.72316(5) 0.55238(10) 0.18354(6) 0.0343(4) Uani 1 1 d . . . . .
H01E H 0.742164 0.514226 0.178520 0.041 Uiso 1 1 calc R U . . .
C01F C 0.43700(6) 0.42435(10) 0.45146(6) 0.0355(4) Uani 1 1 d . . . . .
C01G C 0.69723(6) 0.68370(10) 0.17525(6) 0.0368(4) Uani 1 1 d . . . . .
H01G H 0.698450 0.735020 0.164529 0.044 Uiso 1 1 calc R U . . .
C01H C 0.47820(5) 0.37649(10) 0.46062(6) 0.0351(4) Uani 1 1 d . . . . .
H01H H 0.499495 0.384515 0.492424 0.042 Uiso 1 1 calc R U . . .
C01I C 0.41872(6) 0.20829(10) 0.39063(7) 0.0395(4) Uani 1 1 d . . . . .
H01I H 0.399297 0.200541 0.359980 0.047 Uiso 1 1 calc R U . . .
C01J C 0.91135(5) 0.22123(10) 0.46377(7) 0.0414(4) Uani 1 1 d . . . . .
H01J H 0.905238 0.176657 0.444340 0.050 Uiso 1 1 calc R U . . .
C01K C 0.92880(5) 0.35222(12) 0.52099(7) 0.0405(4) Uani 1 1 d . . . . .
H01K H 0.934476 0.396678 0.540523 0.049 Uiso 1 1 calc R U . . .
C01L C 0.36775(6) 0.44865(11) 0.39455(7) 0.0427(5) Uani 1 1 d . . . . .
H01L H 0.347085 0.438774 0.364895 0.051 Uiso 1 1 calc R U . . .
C01M C 0.45910(6) 0.15788(11) 0.46583(7) 0.0434(5) Uani 1 1 d . . . . .
H01M H 0.467331 0.115177 0.486597 0.052 Uiso 1 1 calc R U . . .
C01N C 0.79739(6) 0.71169(11) 0.12067(7) 0.0396(4) Uani 1 1 d . . . . .
C01O C 0.80003(6) 0.63456(11) 0.10897(7) 0.0409(4) Uani 1 1 d . . . . .
C01P C 0.92699(6) 0.27948(13) 0.54000(7) 0.0466(5) Uani 1 1 d . . . . .
H01P H 0.932052 0.274249 0.572836 0.056 Uiso 1 1 calc R U . . .
C01Q C 0.99374(5) 0.46199(11) 0.42673(7) 0.0415(4) Uani 1 1 d . . . . .
H01Q H 0.999019 0.507517 0.445342 0.050 Uiso 1 1 calc R U . . .
C01R C 0.43195(6) 0.14649(11) 0.42092(7) 0.0436(5) Uani 1 1 d . . . . .
H01R H 0.422257 0.095874 0.410684 0.052 Uiso 1 1 calc R U . . .
C01S C 0.81788(6) 0.74966(12) 0.05363(7) 0.0420(4) Uani 1 1 d . . . . .
C01T C 0.37239(6) 0.67620(11) 0.02325(7) 0.0400(4) Uani 1 1 d . . . . .
H01T H 0.378193 0.653636 -0.004903 0.048 Uiso 1 1 calc R U . . .
C01U C 0.91794(6) 0.21504(12) 0.51178(8) 0.0468(5) Uani 1 1 d . . . . .
H01U H 0.916178 0.165922 0.525182 0.056 Uiso 1 1 calc R U . . .
C01V C 0.55990(6) 0.63130(13) 0.22937(7) 0.0469(5) Uani 1 1 d . . . . .
H01V H 0.568861 0.643381 0.261903 0.056 Uiso 1 1 calc R U . . .
C01W C 0.35720(6) 0.73597(12) 0.09829(7) 0.0445(5) Uani 1 1 d . . . . .
H01W H 0.351639 0.758307 0.126635 0.053 Uiso 1 1 calc R U . . .
C01X C 0.36419(6) 0.76304(12) 0.02028(7) 0.0423(5) Uani 1 1 d . . . . .
C01Y C 0.51885(6) 0.65157(13) 0.20175(7) 0.0484(5) Uani 1 1 d . . . . .
H01Y H 0.500096 0.677995 0.215243 0.058 Uiso 1 1 calc R U . . .
C01Z C 0.82772(6) 0.76473(12) 0.10623(7) 0.0434(5) Uani 1 1 d . . . . .
H01Z H 0.825681 0.820209 0.114564 0.052 Uiso 1 1 calc R U . . .
C020 C 0.42773(7) 0.47507(11) 0.48258(7) 0.0446(5) Uani 1 1 d . . . . .
H020 H 0.447910 0.483472 0.512731 0.054 Uiso 1 1 calc R U . . .
C021 C 0.35666(6) 0.79573(12) 0.05961(7) 0.0465(5) Uani 1 1 d . . . . .
C022 C 0.82059(6) 0.67265(11) 0.04210(7) 0.0419(4) Uani 1 1 d . . . . .
C023 C 0.80788(6) 0.80622(12) 0.01935(8) 0.0469(5) Uani 1 1 d . . . . .
H023 H 0.805901 0.858893 0.027307 0.056 Uiso 1 1 calc R U . . .
C024 C 0.35851(7) 0.50056(11) 0.42578(8) 0.0517(5) Uani 1 1 d . . . . .
H024 H 0.331661 0.526820 0.417179 0.062 Uiso 1 1 calc R U . . .
C025 C 0.80072(6) 0.78392(14) -0.02747(8) 0.0505(5) Uani 1 1 d . . . . .
H025 H 0.793959 0.821921 -0.051525 0.061 Uiso 1 1 calc R U . . .
C026 C 0.57288(6) 0.46837(13) 0.27757(7) 0.0478(5) Uani 1 1 d . . . . .
H026 H 0.566273 0.460749 0.244693 0.057 Uiso 1 1 calc R U . . .
C027 C 0.97756(6) 0.32992(12) 0.37083(7) 0.0477(5) Uani 1 1 d . . . . .
H027 H 0.971965 0.285376 0.351364 0.057 Uiso 1 1 calc R U . . .
C028 C 0.32521(6) 0.67396(13) 0.07320(7) 0.0462(5) Uani 1 1 d . . . . .
C029 C 0.33344(6) 0.64126(12) 0.03406(7) 0.0454(5) Uani 1 1 d . . . . .
C02A C 0.38841(7) 0.51373(11) 0.46917(8) 0.0524(5) Uani 1 1 d . . . . .
H02A H 0.382069 0.549566 0.490114 0.063 Uiso 1 1 calc R U . . .
C02B C 0.80338(6) 0.70784(14) -0.03881(8) 0.0519(5) Uani 1 1 d . . . . .
H02B H 0.798402 0.693623 -0.070676 0.062 Uiso 1 1 calc R U . . .
C02C C 0.81323(6) 0.65159(13) -0.00444(7) 0.0482(5) Uani 1 1 d . . . . .
H02C H 0.814956 0.598931 -0.012574 0.058 Uiso 1 1 calc R U . . .
C02D C 0.87194(6) 0.72810(13) 0.12920(7) 0.0488(5) Uani 1 1 d . . . . .
C02E C 0.83242(6) 0.61786(12) 0.08417(7) 0.0465(5) Uani 1 1 d . . . . .
H02E H 0.834011 0.562278 0.075800 0.056 Uiso 1 1 calc R U . . .
C02F C 1.01511(7) 0.37229(14) 0.37711(8) 0.0558(6) Uani 1 1 d . . . . .
H02F H 1.035483 0.356060 0.362302 0.067 Uiso 1 1 calc R U . . .
C02G C 0.36379(6) 0.80888(13) -0.01765(8) 0.0493(5) Uani 1 1 d . . . . .
H02G H 0.368175 0.786716 -0.044809 0.059 Uiso 1 1 calc R U . . .
C02H C 0.87435(7) 0.65012(14) 0.11772(7) 0.0509(5) Uani 1 1 d . . . . .
C02I C 1.02296(7) 0.43794(13) 0.40481(8) 0.0549(6) Uani 1 1 d . . . . .
H02I H 1.048623 0.466647 0.408772 0.066 Uiso 1 1 calc R U . . .
C02J C 0.54409(6) 0.44436(15) 0.29999(7) 0.0536(6) Uani 1 1 d . . . . .
C02K C 0.35001(7) 0.87386(13) 0.06191(8) 0.0589(6) Uani 1 1 d . . . . .
H02K H 0.345062 0.896075 0.088769 0.071 Uiso 1 1 calc R U . . .
C02L C 0.30644(7) 0.58473(14) 0.00788(8) 0.0571(6) Uani 1 1 d . . . . .
H02L H 0.311772 0.562823 -0.018844 0.069 Uiso 1 1 calc R U . . .
C02M C 0.35687(7) 0.88785(13) -0.01551(9) 0.0593(6) Uani 1 1 d . . . . .
H02M H 0.356425 0.919751 -0.041451 0.071 Uiso 1 1 calc R U . . .
C02N C 0.28998(7) 0.64927(15) 0.08554(8) 0.0603(6) Uani 1 1 d . . . . .
H02N H 0.284178 0.671218 0.112000 0.072 Uiso 1 1 calc R U . . .
C02O C 0.90731(7) 0.76514(17) 0.15837(8) 0.0659(7) Uani 1 1 d . . . . .
H02O H 0.905569 0.817914 0.166264 0.079 Uiso 1 1 calc R U . . .
C02P C 0.35070(8) 0.92002(14) 0.02363(9) 0.0627(6) Uani 1 1 d . . . . .
H02P H 0.346838 0.974262 0.024909 0.075 Uiso 1 1 calc R U . . .
C02Q C 0.27137(7) 0.56055(17) 0.02138(9) 0.0689(7) Uani 1 1 d . . . . .
H02Q H 0.252907 0.521299 0.003981 0.083 Uiso 1 1 calc R U . . .
C02R C 0.91244(8) 0.60998(18) 0.13625(9) 0.0697(7) Uani 1 1 d . . . . .
H02R H 0.914193 0.556929 0.128972 0.084 Uiso 1 1 calc R U . . .
C02S C 0.26322(7) 0.59286(18) 0.05957(9) 0.0727(8) Uani 1 1 d . . . . .
H02S H 0.238994 0.576267 0.068168 0.087 Uiso 1 1 calc R U . . .
C02T C 0.94554(9) 0.7250(2) 0.17618(10) 0.0843(9) Uani 1 1 d . . . . .
H02T H 0.970253 0.750648 0.195883 0.101 Uiso 1 1 calc R U . . .
C02U C 0.94807(9) 0.6479(2) 0.16558(10) 0.0889(10) Uani 1 1 d . . . . .
H02U H 0.974359 0.620725 0.178438 0.107 Uiso 1 1 calc R U . . .
H02J H 0.5187(7) 0.4174(13) 0.2838(7) 0.055(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 N002 1.3602(19) . ?
N001 N004 1.3519(19) . ?
N001 C00M 1.419(2) . ?
N002 C00O 1.323(2) . ?
N003 N006 1.3548(19) . ?
N003 N007 1.357(2) . ?
N003 C00Y 1.418(2) . ?
N004 C00F 1.320(2) . ?
N005 N008 1.355(2) . ?
N005 C00V 1.319(2) . ?
N006 C012 1.321(2) . ?
N007 C016 1.325(2) . ?
N008 N009 1.359(2) . ?
N008 C011 1.415(2) . ?
N009 C01C 1.322(2) . ?
N00A N00B 1.352(2) . ?
N00A N00C 1.358(2) . ?
N00A C00R 1.416(2) . ?
N00B C01N 1.322(2) . ?
N00C C01O 1.327(2) . ?
C00D C00E 1.392(2) . ?
C00D C00N 1.496(2) . ?
C00D C00P 1.394(2) . ?
C00E H00E 0.9500 . ?
C00E C00S 1.386(2) . ?
C00F C00O 1.399(2) . ?
C00F C01A 1.508(2) . ?
C00G H00G 0.9500 . ?
C00G C00T 1.387(3) . ?
C00G C010 1.382(2) . ?
C00H C00Q 1.390(2) . ?
C00H C013 1.498(2) . ?
C00H C018 1.391(2) . ?
C00I H00I 0.9500 . ?
C00I C00Y 1.377(2) . ?
C00I C014 1.381(3) . ?
C00J C00K 1.404(2) . ?
C00J C00L 1.381(2) . ?
C00J C01H 1.535(2) . ?
C00K C01B 1.525(2) . ?
C00K C01I 1.378(2) . ?
C00L H00L 0.9500 . ?
C00L C01M 1.391(3) . ?
C00M C00S 1.384(2) . ?
C00M C00W 1.380(2) . ?
C00N C00U 1.494(2) . ?
C00N C013 1.353(2) . ?
C00O C00Z 1.502(2) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.379(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C01E 1.386(2) . ?
C00R C01E 1.382(2) . ?
C00R C01G 1.387(2) . ?
C00S H00S 0.9500 . ?
C00T C013 1.497(2) . ?
C00T C01V 1.388(3) . ?
C00U C014 1.394(2) . ?
C00U C026 1.393(2) . ?
C00V C01C 1.398(3) . ?
C00V C01T 1.512(2) . ?
C00W H00W 0.9500 . ?
C00X C015 1.407(2) . ?
C00X C01A 1.532(2) . ?
C00X C01K 1.379(3) . ?
C00Y C02J 1.381(3) . ?
C00Z H00Z 1.0000 . ?
C00Z C015 1.533(3) . ?
C00Z C01D 1.535(2) . ?
C010 H010 0.9500 . ?
C010 C011 1.378(2) . ?
C011 C01Y 1.380(3) . ?
C012 C016 1.395(2) . ?
C012 C01B 1.511(2) . ?
C014 H014 0.9500 . ?
C015 C01J 1.374(2) . ?
C016 C01H 1.507(3) . ?
C017 C01B 1.534(3) . ?
C017 C01F 1.400(3) . ?
C017 C01L 1.380(2) . ?
C018 H018 0.9500 . ?
C018 C01G 1.388(2) . ?
C019 C01A 1.532(3) . ?
C019 C01D 1.405(3) . ?
C019 C01Q 1.382(2) . ?
C01A H01A 1.0000 . ?
C01B H01B 1.0000 . ?
C01C C01W 1.511(2) . ?
C01D C027 1.374(3) . ?
C01E H01E 0.9500 . ?
C01F C01H 1.532(2) . ?
C01F C020 1.381(3) . ?
C01G H01G 0.9500 . ?
C01H H01H 1.0000 . ?
C01I H01I 0.9500 . ?
C01I C01R 1.383(3) . ?
C01J H01J 0.9500 . ?
C01J C01U 1.391(3) . ?
C01K H01K 0.9500 . ?
C01K C01P 1.391(3) . ?
C01L H01L 0.9500 . ?
C01L C024 1.396(3) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.377(3) . ?
C01N C01O 1.390(3) . ?
C01N C01Z 1.510(3) . ?
C01O C02E 1.498(3) . ?
C01P H01P 0.9500 . ?
C01P C01U 1.376(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C02I 1.381(3) . ?
C01R H01R 0.9500 . ?
C01S C01Z 1.530(3) . ?
C01S C022 1.387(3) . ?
C01S C023 1.383(3) . ?
C01T H01T 1.0000 . ?
C01T C01X 1.525(3) . ?
C01T C029 1.532(3) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C01Y 1.385(3) . ?
C01W H01W 1.0000 . ?
C01W C021 1.550(3) . ?
C01W C028 1.524(3) . ?
C01X C021 1.396(3) . ?
C01X C02G 1.383(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 1.0000 . ?
C01Z C02D 1.532(3) . ?
C020 H020 0.9500 . ?
C020 C02A 1.393(3) . ?
C021 C02K 1.375(3) . ?
C022 C02C 1.389(3) . ?
C022 C02E 1.529(3) . ?
C023 H023 0.9500 . ?
C023 C025 1.403(3) . ?
C024 H024 0.9500 . ?
C024 C02A 1.382(3) . ?
C025 H025 0.9500 . ?
C025 C02B 1.370(3) . ?
C026 H026 0.9500 . ?
C026 C02J 1.379(3) . ?
C027 H027 0.9500 . ?
C027 C02F 1.392(3) . ?
C028 C029 1.401(3) . ?
C028 C02N 1.382(3) . ?
C029 C02L 1.387(3) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02C 1.381(3) . ?
C02C H02C 0.9500 . ?
C02D C02H 1.402(3) . ?
C02D C02O 1.373(3) . ?
C02E H02E 1.0000 . ?
C02E C02H 1.531(3) . ?
C02F H02F 0.9500 . ?
C02F C02I 1.384(3) . ?
C02G H02G 0.9500 . ?
C02G C02M 1.391(3) . ?
C02H C02R 1.382(3) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.95(2) . ?
C02K H02K 0.9500 . ?
C02K C02P 1.404(3) . ?
C02L H02L 0.9500 . ?
C02L C02Q 1.393(3) . ?
C02M H02M 0.9500 . ?
C02M C02P 1.369(3) . ?
C02N H02N 0.9500 . ?
C02N C02S 1.379(4) . ?
C02O H02O 0.9500 . ?
C02O C02T 1.384(4) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.372(4) . ?
C02R H02R 0.9500 . ?
C02R C02U 1.387(4) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C02U 1.380(5) . ?
C02U H02U 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
N002 N001 C00M 122.06(13) . . ?
N004 N001 N002 115.43(12) . . ?
N004 N001 C00M 122.15(14) . . ?
C00O N002 N001 102.40(13) . . ?
N006 N003 N007 115.66(14) . . ?
N006 N003 C00Y 121.80(14) . . ?
N007 N003 C00Y 122.54(14) . . ?
C00F N004 N001 102.62(13) . . ?
C00V N005 N008 101.98(15) . . ?
C012 N006 N003 102.27(14) . . ?
C016 N007 N003 102.24(14) . . ?
N005 N008 N009 116.06(13) . . ?
N005 N008 C011 121.69(14) . . ?
N009 N008 C011 122.25(14) . . ?
C01C N009 N008 101.87(15) . . ?
N00B N00A N00C 115.60(14) . . ?
N00B N00A C00R 122.17(14) . . ?
N00C N00A C00R 122.17(14) . . ?
C01N N00B N00A 102.47(14) . . ?
C01O N00C N00A 102.08(15) . . ?
C00E C00D C00N 122.90(15) . . ?
C00E C00D C00P 118.09(15) . . ?
C00P C00D C00N 118.95(15) . . ?
C00D C00E H00E 119.5 . . ?
C00S C00E C00D 121.06(16) . . ?
C00S C00E H00E 119.5 . . ?
N004 C00F C00O 109.88(14) . . ?
N004 C00F C01A 135.36(15) . . ?
C00O C00F C01A 114.35(14) . . ?
C00T C00G H00G 118.9 . . ?
C010 C00G H00G 118.9 . . ?
C010 C00G C00T 122.13(17) . . ?
C00Q C00H C013 122.14(15) . . ?
C00Q C00H C018 118.10(16) . . ?
C018 C00H C013 119.72(15) . . ?
C00Y C00I H00I 120.3 . . ?
C00Y C00I C014 119.38(17) . . ?
C014 C00I H00I 120.3 . . ?
C00K C00J C01H 113.93(15) . . ?
C00L C00J C00K 119.90(16) . . ?
C00L C00J C01H 126.17(16) . . ?
C00J C00K C01B 114.06(15) . . ?
C01I C00K C00J 120.33(16) . . ?
C01I C00K C01B 125.61(16) . . ?
C00J C00L H00L 120.5 . . ?
C00J C00L C01M 119.07(17) . . ?
C01M C00L H00L 120.5 . . ?
C00S C00M N001 119.75(15) . . ?
C00W C00M N001 119.18(15) . . ?
C00W C00M C00S 121.06(15) . . ?
C00U C00N C00D 115.60(14) . . ?
C013 C00N C00D 120.01(16) . . ?
C013 C00N C00U 124.30(15) . . ?
N002 C00O C00F 109.66(14) . . ?
N002 C00O C00Z 135.55(15) . . ?
C00F C00O C00Z 114.47(14) . . ?
C00D C00P H00P 119.3 . . ?
C00W C00P C00D 121.49(16) . . ?
C00W C00P H00P 119.3 . . ?
C00H C00Q H00Q 119.3 . . ?
C01E C00Q C00H 121.38(16) . . ?
C01E C00Q H00Q 119.3 . . ?
C01E C00R N00A 119.33(15) . . ?
C01E C00R C01G 121.25(16) . . ?
C01G C00R N00A 119.42(15) . . ?
C00E C00S H00S 120.4 . . ?
C00M C00S C00E 119.17(15) . . ?
C00M C00S H00S 120.4 . . ?
C00G C00T C013 118.35(16) . . ?
C00G C00T C01V 117.36(16) . . ?
C01V C00T C013 124.29(16) . . ?
C014 C00U C00N 119.78(15) . . ?
C026 C00U C00N 122.59(16) . . ?
C026 C00U C014 117.60(16) . . ?
N005 C00V C01C 110.15(16) . . ?
N005 C00V C01T 135.44(18) . . ?
C01C C00V C01T 114.38(15) . . ?
C00M C00W H00W 120.5 . . ?
C00P C00W C00M 119.08(16) . . ?
C00P C00W H00W 120.5 . . ?
C015 C00X C01A 114.01(16) . . ?
C01K C00X C015 119.86(17) . . ?
C01K C00X C01A 126.13(16) . . ?
C00I C00Y N003 121.82(16) . . ?
C00I C00Y C02J 120.02(17) . . ?
C02J C00Y N003 118.15(16) . . ?
C00O C00Z H00Z 114.0 . . ?
C00O C00Z C015 103.25(14) . . ?
C00O C00Z C01D 106.05(14) . . ?
C015 C00Z H00Z 114.0 . . ?
C015 C00Z C01D 104.62(14) . . ?
C01D C00Z H00Z 114.0 . . ?
C00G C010 H010 120.4 . . ?
C011 C010 C00G 119.27(17) . . ?
C011 C010 H010 120.4 . . ?
C010 C011 N008 120.71(16) . . ?
C010 C011 C01Y 120.02(16) . . ?
C01Y C011 N008 119.25(16) . . ?
N006 C012 C016 110.09(15) . . ?
N006 C012 C01B 135.09(16) . . ?
C016 C012 C01B 114.81(16) . . ?
C00N C013 C00H 121.66(15) . . ?
C00N C013 C00T 124.92(16) . . ?
C00T C013 C00H 113.39(14) . . ?
C00I C014 C00U 121.74(16) . . ?
C00I C014 H014 119.1 . . ?
C00U C014 H014 119.1 . . ?
C00X C015 C00Z 113.56(15) . . ?
C01J C015 C00X 120.61(18) . . ?
C01J C015 C00Z 125.83(17) . . ?
N007 C016 C012 109.73(16) . . ?
N007 C016 C01H 135.98(16) . . ?
C012 C016 C01H 114.29(15) . . ?
C01F C017 C01B 114.44(15) . . ?
C01L C017 C01B 125.33(17) . . ?
C01L C017 C01F 120.22(18) . . ?
C00H C018 H018 119.2 . . ?
C01G C018 C00H 121.64(16) . . ?
C01G C018 H018 119.2 . . ?
C01D C019 C01A 113.91(15) . . ?
C01Q C019 C01A 125.94(17) . . ?
C01Q C019 C01D 120.02(17) . . ?
C00F C01A C00X 103.55(13) . . ?
C00F C01A C019 105.33(14) . . ?
C00F C01A H01A 114.1 . . ?
C00X C01A C019 104.70(13) . . ?
C00X C01A H01A 114.1 . . ?
C019 C01A H01A 114.1 . . ?
C00K C01B C017 105.29(14) . . ?
C00K C01B H01B 114.3 . . ?
C012 C01B C00K 103.37(13) . . ?
C012 C01B C017 104.03(14) . . ?
C012 C01B H01B 114.3 . . ?
C017 C01B H01B 114.3 . . ?
N009 C01C C00V 109.94(15) . . ?
N009 C01C C01W 135.10(18) . . ?
C00V C01C C01W 114.91(16) . . ?
C019 C01D C00Z 113.71(16) . . ?
C027 C01D C00Z 125.98(17) . . ?
C027 C01D C019 120.18(17) . . ?
C00Q C01E H01E 120.5 . . ?
C00R C01E C00Q 119.07(16) . . ?
C00R C01E H01E 120.5 . . ?
C017 C01F C01H 113.64(16) . . ?
C020 C01F C017 120.35(17) . . ?
C020 C01F C01H 126.01(17) . . ?
C00R C01G C018 118.56(16) . . ?
C00R C01G H01G 120.7 . . ?
C018 C01G H01G 120.7 . . ?
C00J C01H H01H 114.1 . . ?
C016 C01H C00J 104.49(15) . . ?
C016 C01H C01F 103.82(14) . . ?
C016 C01H H01H 114.1 . . ?
C01F C01H C00J 105.09(13) . . ?
C01F C01H H01H 114.1 . . ?
C00K C01I H01I 120.3 . . ?
C00K C01I C01R 119.45(17) . . ?
C01R C01I H01I 120.3 . . ?
C015 C01J H01J 120.5 . . ?
C015 C01J C01U 119.08(19) . . ?
C01U C01J H01J 120.5 . . ?
C00X C01K H01K 120.4 . . ?
C00X C01K C01P 119.18(19) . . ?
C01P C01K H01K 120.4 . . ?
C017 C01L H01L 120.3 . . ?
C017 C01L C024 119.47(19) . . ?
C024 C01L H01L 120.3 . . ?
C00L C01M H01M 119.6 . . ?
C01R C01M C00L 120.77(17) . . ?
C01R C01M H01M 119.6 . . ?
N00B C01N C01O 109.90(16) . . ?
N00B C01N C01Z 135.59(17) . . ?
C01O C01N C01Z 114.48(17) . . ?
N00C C01O C01N 109.96(16) . . ?
N00C C01O C02E 135.22(18) . . ?
C01N C01O C02E 114.80(17) . . ?
C01K C01P H01P 119.6 . . ?
C01U C01P C01K 120.71(19) . . ?
C01U C01P H01P 119.6 . . ?
C019 C01Q H01Q 120.2 . . ?
C02I C01Q C019 119.57(19) . . ?
C02I C01Q H01Q 120.2 . . ?
C01I C01R H01R 119.8 . . ?
C01M C01R C01I 120.40(17) . . ?
C01M C01R H01R 119.8 . . ?
C022 C01S C01Z 114.28(17) . . ?
C023 C01S C01Z 124.75(19) . . ?
C023 C01S C022 121.0(2) . . ?
C00V C01T H01T 114.3 . . ?
C00V C01T C01X 102.91(15) . . ?
C00V C01T C029 104.70(15) . . ?
C01X C01T H01T 114.3 . . ?
C01X C01T C029 105.03(15) . . ?
C029 C01T H01T 114.3 . . ?
C01J C01U H01U 119.7 . . ?
C01P C01U C01J 120.54(18) . . ?
C01P C01U H01U 119.7 . . ?
C00T C01V H01V 119.4 . . ?
C01Y C01V C00T 121.24(18) . . ?
C01Y C01V H01V 119.4 . . ?
C01C C01W H01W 114.5 . . ?
C01C C01W C021 102.54(15) . . ?
C01C C01W C028 104.86(16) . . ?
C021 C01W H01W 114.5 . . ?
C028 C01W H01W 114.5 . . ?
C028 C01W C021 104.74(16) . . ?
C021 C01X C01T 115.10(17) . . ?
C02G C01X C01T 124.78(19) . . ?
C02G C01X C021 120.12(19) . . ?
C011 C01Y C01V 119.93(18) . . ?
C011 C01Y H01Y 120.0 . . ?
C01V C01Y H01Y 120.0 . . ?
C01N C01Z C01S 104.18(16) . . ?
C01N C01Z H01Z 114.3 . . ?
C01N C01Z C02D 103.34(16) . . ?
C01S C01Z H01Z 114.3 . . ?
C01S C01Z C02D 105.05(16) . . ?
C02D C01Z H01Z 114.3 . . ?
C01F C020 H020 120.4 . . ?
C01F C020 C02A 119.13(19) . . ?
C02A C020 H020 120.4 . . ?
C01X C021 C01W 113.36(17) . . ?
C02K C021 C01W 125.8(2) . . ?
C02K C021 C01X 120.9(2) . . ?
C01S C022 C02C 119.88(19) . . ?
C01S C022 C02E 114.25(18) . . ?
C02C C022 C02E 125.87(19) . . ?
C01S C023 H023 120.8 . . ?
C01S C023 C025 118.4(2) . . ?
C025 C023 H023 120.8 . . ?
C01L C024 H024 120.0 . . ?
C02A C024 C01L 120.01(19) . . ?
C02A C024 H024 120.0 . . ?
C023 C025 H025 119.7 . . ?
C02B C025 C023 120.6(2) . . ?
C02B C025 H025 119.7 . . ?
C00U C026 H026 119.6 . . ?
C02J C026 C00U 120.83(18) . . ?
C02J C026 H026 119.6 . . ?
C01D C027 H027 120.3 . . ?
C01D C027 C02F 119.4(2) . . ?
C02F C027 H027 120.3 . . ?
C029 C028 C01W 114.67(17) . . ?
C02N C028 C01W 125.9(2) . . ?
C02N C028 C029 119.4(2) . . ?
C028 C029 C01T 113.90(18) . . ?
C02L C029 C01T 125.7(2) . . ?
C02L C029 C028 120.34(19) . . ?
C020 C02A H02A 119.6 . . ?
C024 C02A C020 120.8(2) . . ?
C024 C02A H02A 119.6 . . ?
C025 C02B H02B 119.6 . . ?
C025 C02B C02C 120.7(2) . . ?
C02C C02B H02B 119.6 . . ?
C022 C02C H02C 120.3 . . ?
C02B C02C C022 119.4(2) . . ?
C02B C02C H02C 120.3 . . ?
C02H C02D C01Z 113.94(18) . . ?
C02O C02D C01Z 125.7(2) . . ?
C02O C02D C02H 120.4(2) . . ?
C01O C02E C022 104.62(15) . . ?
C01O C02E H02E 114.2 . . ?
C01O C02E C02H 103.29(16) . . ?
C022 C02E H02E 114.2 . . ?
C022 C02E C02H 105.11(17) . . ?
C02H C02E H02E 114.2 . . ?
C027 C02F H02F 119.8 . . ?
C02I C02F C027 120.4(2) . . ?
C02I C02F H02F 119.8 . . ?
C01X C02G H02G 120.4 . . ?
C01X C02G C02M 119.1(2) . . ?
C02M C02G H02G 120.4 . . ?
C02D C02H C02E 113.92(17) . . ?
C02R C02H C02D 119.9(2) . . ?
C02R C02H C02E 126.2(2) . . ?
C01Q C02I C02F 120.43(19) . . ?
C01Q C02I H02I 119.8 . . ?
C02F C02I H02I 119.8 . . ?
C00Y C02J H02J 118.0(12) . . ?
C026 C02J C00Y 120.35(18) . . ?
C026 C02J H02J 121.5(13) . . ?
C021 C02K H02K 120.8 . . ?
C021 C02K C02P 118.4(2) . . ?
C02P C02K H02K 120.8 . . ?
C029 C02L H02L 120.5 . . ?
C029 C02L C02Q 119.0(2) . . ?
C02Q C02L H02L 120.5 . . ?
C02G C02M H02M 119.7 . . ?
C02P C02M C02G 120.6(2) . . ?
C02P C02M H02M 119.7 . . ?
C028 C02N H02N 119.9 . . ?
C02S C02N C028 120.2(2) . . ?
C02S C02N H02N 119.9 . . ?
C02D C02O H02O 120.3 . . ?
C02D C02O C02T 119.4(3) . . ?
C02T C02O H02O 120.3 . . ?
C02K C02P H02P 119.6 . . ?
C02M C02P C02K 120.8(2) . . ?
C02M C02P H02P 119.6 . . ?
C02L C02Q H02Q 119.7 . . ?
C02S C02Q C02L 120.7(2) . . ?
C02S C02Q H02Q 119.7 . . ?
C02H C02R H02R 120.3 . . ?
C02H C02R C02U 119.4(3) . . ?
C02U C02R H02R 120.3 . . ?
C02N C02S H02S 119.8 . . ?
C02Q C02S C02N 120.4(2) . . ?
C02Q C02S H02S 119.8 . . ?
C02O C02T H02T 119.7 . . ?
C02U C02T C02O 120.6(3) . . ?
C02U C02T H02T 119.7 . . ?
C02R C02U H02U 119.8 . . ?
C02T C02U C02R 120.3(3) . . ?
C02T C02U H02U 119.8 . . ?

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
N001 N002 C00O C00F 0.82(19) . . . . ?
N001 N002 C00O C00Z 173.6(2) . . . . ?
N001 N004 C00F C00O -0.36(19) . . . . ?
N001 N004 C00F C01A -172.33(19) . . . . ?
N001 C00M C00S C00E 179.92(16) . . . . ?
N001 C00M C00W C00P 179.21(16) . . . . ?
N002 N001 N004 C00F 1.0(2) . . . . ?
N002 N001 C00M C00S -148.57(17) . . . . ?
N002 N001 C00M C00W 32.6(2) . . . . ?
N002 C00O C00Z C015 -116.0(2) . . . . ?
N002 C00O C00Z C01D 134.2(2) . . . . ?
N003 N006 C012 C016 -0.71(19) . . . . ?
N003 N006 C012 C01B -179.55(19) . . . . ?
N003 N007 C016 C012 -0.69(19) . . . . ?
N003 N007 C016 C01H 179.2(2) . . . . ?
N003 C00Y C02J C026 179.9(2) . . . . ?
N004 N001 N002 C00O -1.1(2) . . . . ?
N004 N001 C00M C00S 38.6(2) . . . . ?
N004 N001 C00M C00W -140.25(17) . . . . ?
N004 C00F C00O N002 -0.3(2) . . . . ?
N004 C00F C00O C00Z -174.78(15) . . . . ?
N004 C00F C01A C00X 116.8(2) . . . . ?
N004 C00F C01A C019 -133.5(2) . . . . ?
N005 N008 N009 C01C -0.4(2) . . . . ?
N005 N008 C011 C010 0.4(2) . . . . ?
N005 N008 C011 C01Y 178.48(17) . . . . ?
N005 C00V C01C N009 -0.2(2) . . . . ?
N005 C00V C01C C01W 177.51(16) . . . . ?
N005 C00V C01T C01X -121.8(2) . . . . ?
N005 C00V C01T C029 128.6(2) . . . . ?
N006 N003 N007 C016 0.26(19) . . . . ?
N006 N003 C00Y C00I 172.16(16) . . . . ?
N006 N003 C00Y C02J -9.2(3) . . . . ?
N006 C012 C016 N007 0.9(2) . . . . ?
N006 C012 C016 C01H -178.97(15) . . . . ?
N006 C012 C01B C00K 123.3(2) . . . . ?
N006 C012 C01B C017 -126.9(2) . . . . ?
N007 N003 N006 C012 0.29(19) . . . . ?
N007 N003 C00Y C00I -8.6(3) . . . . ?
N007 N003 C00Y C02J 170.02(18) . . . . ?
N007 C016 C01H C00J -125.5(2) . . . . ?
N007 C016 C01H C01F 124.6(2) . . . . ?
N008 N005 C00V C01C -0.04(19) . . . . ?
N008 N005 C00V C01T 177.8(2) . . . . ?
N008 N009 C01C C00V 0.4(2) . . . . ?
N008 N009 C01C C01W -176.7(2) . . . . ?
N008 C011 C01Y C01V -179.92(18) . . . . ?
N009 N008 C011 C010 179.81(16) . . . . ?
N009 N008 C011 C01Y -2.1(3) . . . . ?
N009 C01C C01W C021 121.9(2) . . . . ?
N009 C01C C01W C028 -128.9(2) . . . . ?
N00A N00B C01N C01O -0.4(2) . . . . ?
N00A N00B C01N C01Z -178.1(2) . . . . ?
N00A N00C C01O C01N 0.0(2) . . . . ?
N00A N00C C01O C02E 178.0(2) . . . . ?
N00A C00R C01E C00Q 179.32(15) . . . . ?
N00A C00R C01G C018 -179.11(16) . . . . ?
N00B N00A N00C C01O -0.3(2) . . . . ?
N00B N00A C00R C01E -155.63(16) . . . . ?
N00B N00A C00R C01G 23.1(2) . . . . ?
N00B C01N C01O N00C 0.2(2) . . . . ?
N00B C01N C01O C02E -178.23(16) . . . . ?
N00B C01N C01Z C01S -128.1(2) . . . . ?
N00B C01N C01Z C02D 122.3(2) . . . . ?
N00C N00A N00B C01N 0.4(2) . . . . ?
N00C N00A C00R C01E 21.2(2) . . . . ?
N00C N00A C00R C01G -159.98(17) . . . . ?
N00C C01O C02E C022 127.8(2) . . . . ?
N00C C01O C02E C02H -122.4(2) . . . . ?
C00D C00E C00S C00M 0.2(3) . . . . ?
C00D C00N C00U C014 44.0(2) . . . . ?
C00D C00N C00U C026 -133.82(18) . . . . ?
C00D C00N C013 C00H 2.2(3) . . . . ?
C00D C00N C013 C00T 180.00(16) . . . . ?
C00D C00P C00W C00M 1.6(3) . . . . ?
C00E C00D C00N C00U -126.92(18) . . . . ?
C00E C00D C00N C013 56.5(2) . . . . ?
C00E C00D C00P C00W -2.6(3) . . . . ?
C00F C00O C00Z C015 56.52(19) . . . . ?
C00F C00O C00Z C01D -53.2(2) . . . . ?
C00G C00T C013 C00H 45.2(2) . . . . ?
C00G C00T C013 C00N -132.78(19) . . . . ?
C00G C00T C01V C01Y 1.0(3) . . . . ?
C00G C010 C011 N008 178.82(16) . . . . ?
C00G C010 C011 C01Y 0.7(3) . . . . ?
C00H C00Q C01E C00R -0.4(3) . . . . ?
C00H C018 C01G C00R 0.0(3) . . . . ?
C00I C00Y C02J C026 -1.4(3) . . . . ?
C00J C00K C01B C012 56.32(19) . . . . ?
C00J C00K C01B C017 -52.54(19) . . . . ?
C00J C00K C01I C01R 0.4(3) . . . . ?
C00J C00L C01M C01R -0.7(3) . . . . ?
C00K C00J C00L C01M 3.0(3) . . . . ?
C00K C00J C01H C016 -52.89(18) . . . . ?
C00K C00J C01H C01F 56.1(2) . . . . ?
C00K C01I C01R C01M 1.9(3) . . . . ?
C00L C00J C00K C01B 177.11(15) . . . . ?
C00L C00J C00K C01I -2.8(3) . . . . ?
C00L C00J C01H C016 127.47(18) . . . . ?
C00L C00J C01H C01F -123.56(18) . . . . ?
C00L C01M C01R C01I -1.7(3) . . . . ?
C00M N001 N002 C00O -174.40(16) . . . . ?
C00M N001 N004 C00F 174.21(15) . . . . ?
C00N C00D C00E C00S -175.29(17) . . . . ?
C00N C00D C00P C00W 174.50(17) . . . . ?
C00N C00U C014 C00I 178.99(16) . . . . ?
C00N C00U C026 C02J -179.3(2) . . . . ?
C00O C00F C01A C00X -54.9(2) . . . . ?
C00O C00F C01A C019 54.77(19) . . . . ?
C00O C00Z C015 C00X -55.70(17) . . . . ?
C00O C00Z C015 C01J 123.77(17) . . . . ?
C00O C00Z C01D C019 53.06(19) . . . . ?
C00O C00Z C01D C027 -131.09(19) . . . . ?
C00P C00D C00E C00S 1.7(3) . . . . ?
C00P C00D C00N C00U 56.1(2) . . . . ?
C00P C00D C00N C013 -120.44(19) . . . . ?
C00Q C00H C013 C00N 51.4(2) . . . . ?
C00Q C00H C013 C00T -126.68(17) . . . . ?
C00Q C00H C018 C01G 0.1(3) . . . . ?
C00R N00A N00B C01N 177.46(16) . . . . ?
C00R N00A N00C C01O -177.32(16) . . . . ?
C00S C00M C00W C00P 0.4(3) . . . . ?
C00T C00G C010 C011 1.3(3) . . . . ?
C00T C01V C01Y C011 0.9(3) . . . . ?
C00U C00N C013 C00H -174.02(16) . . . . ?
C00U C00N C013 C00T 3.8(3) . . . . ?
C00U C026 C02J C00Y -0.7(3) . . . . ?
C00V N005 N008 N009 0.3(2) . . . . ?
C00V N005 N008 C011 179.77(16) . . . . ?
C00V C01C C01W C021 -55.0(2) . . . . ?
C00V C01C C01W C028 54.2(2) . . . . ?
C00V C01T C01X C021 -54.5(2) . . . . ?
C00V C01T C01X C02G 125.6(2) . . . . ?
C00V C01T C029 C028 55.0(2) . . . . ?
C00V C01T C029 C02L -127.6(2) . . . . ?
C00W C00M C00S C00E -1.2(3) . . . . ?
C00X C015 C01J C01U -0.9(2) . . . . ?
C00X C01K C01P C01U -1.3(3) . . . . ?
C00Y N003 N006 C012 179.53(16) . . . . ?
C00Y N003 N007 C016 -178.97(16) . . . . ?
C00Y C00I C014 C00U 1.1(3) . . . . ?
C00Z C015 C01J C01U 179.70(16) . . . . ?
C00Z C01D C027 C02F -174.97(18) . . . . ?
C010 C00G C00T C013 178.34(16) . . . . ?
C010 C00G C00T C01V -2.1(3) . . . . ?
C010 C011 C01Y C01V -1.8(3) . . . . ?
C011 N008 N009 C01C -179.89(16) . . . . ?
C012 C016 C01H C00J 54.39(19) . . . . ?
C012 C016 C01H C01F -55.52(19) . . . . ?
C013 C00H C00Q C01E 177.84(15) . . . . ?
C013 C00H C018 C01G -177.69(16) . . . . ?
C013 C00N C00U C014 -139.64(18) . . . . ?
C013 C00N C00U C026 42.5(3) . . . . ?
C013 C00T C01V C01Y -179.48(19) . . . . ?
C014 C00I C00Y N003 179.85(16) . . . . ?
C014 C00I C00Y C02J 1.2(3) . . . . ?
C014 C00U C026 C02J 2.8(3) . . . . ?
C015 C00X C01A C00F 54.90(18) . . . . ?
C015 C00X C01A C019 -55.24(17) . . . . ?
C015 C00X C01K C01P 0.1(2) . . . . ?
C015 C00Z C01D C019 -55.69(18) . . . . ?
C015 C00Z C01D C027 120.15(19) . . . . ?
C015 C01J C01U C01P -0.3(3) . . . . ?
C016 C012 C01B C00K -55.5(2) . . . . ?
C016 C012 C01B C017 54.31(19) . . . . ?
C017 C01F C01H C00J -53.35(19) . . . . ?
C017 C01F C01H C016 56.11(18) . . . . ?
C017 C01F C020 C02A -0.3(3) . . . . ?
C017 C01L C024 C02A -1.1(3) . . . . ?
C018 C00H C00Q C01E 0.1(2) . . . . ?
C018 C00H C013 C00N -130.94(18) . . . . ?
C018 C00H C013 C00T 51.0(2) . . . . ?
C019 C01D C027 C02F 0.6(3) . . . . ?
C019 C01Q C02I C02F 1.0(3) . . . . ?
C01A C00F C00O N002 173.50(15) . . . . ?
C01A C00F C00O C00Z -1.0(2) . . . . ?
C01A C00X C015 C00Z 0.2(2) . . . . ?
C01A C00X C015 C01J -179.25(15) . . . . ?
C01A C00X C01K C01P -179.63(15) . . . . ?
C01A C019 C01D C00Z 0.7(2) . . . . ?
C01A C019 C01D C027 -175.45(16) . . . . ?
C01A C019 C01Q C02I 174.15(17) . . . . ?
C01B C00K C01I C01R -179.57(17) . . . . ?
C01B C012 C016 N007 -179.95(15) . . . . ?
C01B C012 C016 C01H 0.1(2) . . . . ?
C01B C017 C01F C01H -1.8(2) . . . . ?
C01B C017 C01F C020 179.19(15) . . . . ?
C01B C017 C01L C024 -178.63(17) . . . . ?
C01C C00V C01T C01X 55.9(2) . . . . ?
C01C C00V C01T C029 -53.6(2) . . . . ?
C01C C01W C021 C01X 55.9(2) . . . . ?
C01C C01W C021 C02K -123.5(2) . . . . ?
C01C C01W C028 C029 -52.4(2) . . . . ?
C01C C01W C028 C02N 128.2(2) . . . . ?
C01D C00Z C015 C00X 55.09(17) . . . . ?
C01D C00Z C015 C01J -125.44(17) . . . . ?
C01D C019 C01A C00F -54.18(18) . . . . ?
C01D C019 C01A C00X 54.67(18) . . . . ?
C01D C019 C01Q C02I -1.4(3) . . . . ?
C01D C027 C02F C02I -1.1(3) . . . . ?
C01E C00R C01G C018 -0.4(3) . . . . ?
C01F C017 C01B C00K 55.32(19) . . . . ?
C01F C017 C01B C012 -53.06(19) . . . . ?
C01F C017 C01L C024 2.2(3) . . . . ?
C01F C020 C02A C024 1.4(3) . . . . ?
C01G C00R C01E C00Q 0.6(3) . . . . ?
C01H C00J C00K C01B -2.6(2) . . . . ?
C01H C00J C00K C01I 177.51(16) . . . . ?
C01H C00J C00L C01M -177.40(17) . . . . ?
C01H C01F C020 C02A -179.16(17) . . . . ?
C01I C00K C01B C012 -123.75(19) . . . . ?
C01I C00K C01B C017 127.39(19) . . . . ?
C01K C00X C015 C00Z -179.56(15) . . . . ?
C01K C00X C015 C01J 0.9(2) . . . . ?
C01K C00X C01A C00F -125.31(18) . . . . ?
C01K C00X C01A C019 124.55(18) . . . . ?
C01K C01P C01U C01J 1.4(3) . . . . ?
C01L C017 C01B C00K -123.87(18) . . . . ?
C01L C017 C01B C012 127.74(18) . . . . ?
C01L C017 C01F C01H 177.47(15) . . . . ?
C01L C017 C01F C020 -1.6(3) . . . . ?
C01L C024 C02A C020 -0.7(3) . . . . ?
C01N C01O C02E C022 -54.2(2) . . . . ?
C01N C01O C02E C02H 55.6(2) . . . . ?
C01N C01Z C02D C02H 54.4(2) . . . . ?
C01N C01Z C02D C02O -126.0(2) . . . . ?
C01O C01N C01Z C01S 54.2(2) . . . . ?
C01O C01N C01Z C02D -55.3(2) . . . . ?
C01O C02E C02H C02D -55.5(2) . . . . ?
C01O C02E C02H C02R 124.8(2) . . . . ?
C01Q C019 C01A C00F 130.01(17) . . . . ?
C01Q C019 C01A C00X -121.14(18) . . . . ?
C01Q C019 C01D C00Z 176.74(15) . . . . ?
C01Q C019 C01D C027 0.6(3) . . . . ?
C01S C01Z C02D C02H -54.5(2) . . . . ?
C01S C01Z C02D C02O 125.0(2) . . . . ?
C01S C022 C02C C02B 0.2(3) . . . . ?
C01S C022 C02E C01O 53.7(2) . . . . ?
C01S C022 C02E C02H -54.8(2) . . . . ?
C01S C023 C025 C02B 0.3(3) . . . . ?
C01T C00V C01C N009 -178.54(16) . . . . ?
C01T C00V C01C C01W -0.8(2) . . . . ?
C01T C01X C021 C01W -1.3(2) . . . . ?
C01T C01X C021 C02K 178.18(18) . . . . ?
C01T C01X C02G C02M -178.53(18) . . . . ?
C01T C029 C02L C02Q -177.9(2) . . . . ?
C01V C00T C013 C00H -134.38(19) . . . . ?
C01V C00T C013 C00N 47.7(3) . . . . ?
C01W C021 C02K C02P 179.8(2) . . . . ?
C01W C028 C029 C01T -1.8(2) . . . . ?
C01W C028 C029 C02L -179.34(18) . . . . ?
C01W C028 C02N C02S 179.5(2) . . . . ?
C01X C01T C029 C028 -53.1(2) . . . . ?
C01X C01T C029 C02L 124.3(2) . . . . ?
C01X C021 C02K C02P 0.4(3) . . . . ?
C01X C02G C02M C02P 0.3(3) . . . . ?
C01Z C01N C01O N00C 178.48(17) . . . . ?
C01Z C01N C01O C02E 0.0(3) . . . . ?
C01Z C01S C022 C02C -178.71(17) . . . . ?
C01Z C01S C022 C02E 0.6(2) . . . . ?
C01Z C01S C023 C025 178.32(17) . . . . ?
C01Z C02D C02H C02E 0.6(2) . . . . ?
C01Z C02D C02H C02R -179.76(19) . . . . ?
C01Z C02D C02O C02T -179.1(2) . . . . ?
C020 C01F C01H C00J 125.63(19) . . . . ?
C020 C01F C01H C016 -124.92(19) . . . . ?
C021 C01W C028 C029 55.2(2) . . . . ?
C021 C01W C028 C02N -124.2(2) . . . . ?
C021 C01X C02G C02M 1.6(3) . . . . ?
C021 C02K C02P C02M 1.5(3) . . . . ?
C022 C01S C01Z C01N -54.3(2) . . . . ?
C022 C01S C01Z C02D 54.0(2) . . . . ?
C022 C01S C023 C025 -0.3(3) . . . . ?
C022 C02E C02H C02D 53.9(2) . . . . ?
C022 C02E C02H C02R -125.8(2) . . . . ?
C023 C01S C01Z C01N 126.99(19) . . . . ?
C023 C01S C01Z C02D -124.7(2) . . . . ?
C023 C01S C022 C02C 0.1(3) . . . . ?
C023 C01S C022 C02E 179.37(17) . . . . ?
C023 C025 C02B C02C -0.1(3) . . . . ?
C025 C02B C02C C022 -0.2(3) . . . . ?
C026 C00U C014 C00I -3.1(3) . . . . ?
C027 C02F C02I C01Q 0.3(3) . . . . ?
C028 C01W C021 C01X -53.4(2) . . . . ?
C028 C01W C021 C02K 127.2(2) . . . . ?
C028 C029 C02L C02Q -0.6(3) . . . . ?
C028 C02N C02S C02Q 0.2(4) . . . . ?
C029 C01T C01X C021 54.8(2) . . . . ?
C029 C01T C01X C02G -125.1(2) . . . . ?
C029 C028 C02N C02S 0.1(3) . . . . ?
C029 C02L C02Q C02S 0.9(4) . . . . ?
C02C C022 C02E C01O -127.0(2) . . . . ?
C02C C022 C02E C02H 124.5(2) . . . . ?
C02D C02H C02R C02U -0.9(3) . . . . ?
C02D C02O C02T C02U -1.2(4) . . . . ?
C02E C022 C02C C02B -179.04(18) . . . . ?
C02E C02H C02R C02U 178.7(2) . . . . ?
C02G C01X C021 C01W 178.63(17) . . . . ?
C02G C01X C021 C02K -1.9(3) . . . . ?
C02G C02M C02P C02K -1.8(4) . . . . ?
C02H C02D C02O C02T 0.4(3) . . . . ?
C02H C02R C02U C02T 0.0(4) . . . . ?
C02L C02Q C02S C02N -0.8(4) . . . . ?
C02N C028 C029 C01T 177.69(17) . . . . ?
C02N C028 C029 C02L 0.1(3) . . . . ?
C02O C02D C02H C02E -178.96(19) . . . . ?
C02O C02D C02H C02R 0.7(3) . . . . ?
C02O C02T C02U C02R 1.0(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 825 electrons were 
found in a volume of 4410Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ 26 CH3COCH3] per Unit Cell 
which account for 832 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.489 -0.033 0.143 4322.1 824.8 '26 CH3COCH3'
2 0.228 0.082 0.923 10.6 0.0 '1 ?'
3 0.228 0.918 0.423 10.6 0.0 '1 ?'
4 0.272 0.418 0.077 10.6 0.0 '1 ?'
5 0.272 0.582 0.577 10.6 0.0 '1 ?'
6 0.728 0.418 0.423 10.6 0.0 '1 ?'
7 0.728 0.582 0.923 10.6 0.0 '1 ?'
8 0.772 0.082 0.577 10.6 0.0 '1 ?'
9 0.772 0.918 0.077 10.6 0.0 '1 ?'

_olex2_submission_special_instructions 'No special instructions were received'
