# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_22sepd_0m
_database_code_depnum_ccdc_archive 'CCDC 2502298'
loop_
_audit_author_name
_audit_author_address
'Saurabh Kumar Rajput'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H47 N6'
_chemical_formula_sum            'C73 H47 N6'
_chemical_formula_weight         1008.16
_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 0.0061 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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8107(10)
_cell_length_b                   14.1961(8)
_cell_length_c                   20.7394(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.349(2)
_cell_angle_gamma                90
_cell_volume                     5675.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1496 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.9029.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            117294
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10133
_reflns_number_total             14147
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         14147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1144
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+8.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00D(H00D), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y), C011(H011), C012(H012),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01B(H01B), C01C(H01C), C01D(H01D), C01K(H01K), C01L(H01L), C01M(H01M),
 C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C027(H027)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.60068(12) 0.5726(2) 0.51236(12) 0.0251(6) Uani 1 1 d . . . . .
N002 N 0.57138(13) 0.5767(2) 0.44612(12) 0.0260(6) Uani 1 1 d . . . . .
N003 N 0.46503(12) 0.63105(18) 0.47077(12) 0.0227(5) Uani 1 1 d . . . . .
N004 N 0.69571(13) 0.6604(2) 0.94780(13) 0.0281(6) Uani 1 1 d . . . . .
N005 N 0.28886(14) 0.6337(2) -0.05652(14) 0.0343(7) Uani 1 1 d . . . . .
C006 C 0.59909(14) 0.6453(2) 0.74384(15) 0.0222(6) Uani 1 1 d . . . . .
C007 C 0.60018(15) 0.6087(2) 0.62658(15) 0.0234(6) Uani 1 1 d . . . . .
H007 H 0.646528 0.591259 0.640413 0.028 Uiso 1 1 calc R U . . .
N008 N 1.09841(14) 0.4072(3) 0.65292(15) 0.0398(8) Uani 1 1 d . . . . .
C009 C 0.61184(15) 0.7195(2) 0.85124(15) 0.0252(6) Uani 1 1 d . . . . .
H009 H 0.598672 0.766095 0.877381 0.030 Uiso 1 1 calc R U . . .
C00A C 0.66486(15) 0.6572(2) 0.87866(15) 0.0241(6) Uani 1 1 d . . . . .
C00B C 0.56716(14) 0.6035(2) 0.55997(14) 0.0216(6) Uani 1 1 d . . . . .
C00C C 0.38330(16) 0.6289(2) 0.14850(15) 0.0245(6) Uani 1 1 d . . . . .
C00D C 0.57874(15) 0.7120(2) 0.78505(15) 0.0234(6) Uani 1 1 d . . . . .
H00D H 0.542083 0.752351 0.767569 0.028 Uiso 1 1 calc R U . . .
C00E C 0.47410(14) 0.6092(2) 0.35779(14) 0.0209(6) Uani 1 1 d . . . . .
C00F C 0.50498(14) 0.6049(2) 0.43042(14) 0.0206(6) Uani 1 1 d . . . . .
C00G C 0.40979(15) 0.6519(2) 0.33434(15) 0.0227(6) Uani 1 1 d . . . . .
H00G H 0.385949 0.676045 0.364372 0.027 Uiso 1 1 calc R U . . .
C00H C 0.79117(16) 0.5926(3) 0.53828(17) 0.0315(7) Uani 1 1 d . . . . .
H00H H 0.823826 0.636952 0.532482 0.038 Uiso 1 1 calc R U . . .
C00I C 0.49698(14) 0.6307(2) 0.53715(14) 0.0195(6) Uani 1 1 d . . . . .
C00J C 0.81297(15) 0.5055(3) 0.56550(16) 0.0293(7) Uani 1 1 d . . . . .
C00K C 0.68561(15) 0.5901(2) 0.83866(15) 0.0256(6) Uani 1 1 d . . . . .
H00K H 0.721123 0.548298 0.856720 0.031 Uiso 1 1 calc R U . . .
C00L C 0.39483(18) 0.6268(2) -0.10396(16) 0.0310(7) Uani 1 1 d . . . . .
H00L H 0.426824 0.637648 -0.064170 0.037 Uiso 1 1 calc R U . . .
C00M C 0.41580(18) 0.6134(2) -0.16252(17) 0.0324(7) Uani 1 1 d . . . . .
H00M H 0.462888 0.615040 -0.161829 0.039 Uiso 1 1 calc R U . . .
C00N C 0.56417(15) 0.6398(2) 0.67283(14) 0.0221(6) Uani 1 1 d . . . . .
C00O C 0.50782(15) 0.5721(2) 0.31177(15) 0.0238(6) Uani 1 1 d . . . . .
H00O H 0.550355 0.542158 0.326354 0.029 Uiso 1 1 calc R U . . .
C00P C 0.40427(16) 0.5690(2) 0.10362(16) 0.0265(6) Uani 1 1 d . . . . .
H00P H 0.440055 0.526480 0.119212 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.49358(15) 0.6652(2) 0.65001(15) 0.0240(6) Uani 1 1 d . . . . .
H00Q H 0.468702 0.685245 0.680396 0.029 Uiso 1 1 calc R U . . .
C00R C 0.38079(15) 0.6588(2) 0.26710(15) 0.0245(6) Uani 1 1 d . . . . .
H00R H 0.337930 0.687948 0.252487 0.029 Uiso 1 1 calc R U . . .
C00S C 0.67325(14) 0.5483(2) 0.52934(14) 0.0255(7) Uani 1 1 d . . . . .
C00T C 0.65377(15) 0.5850(2) 0.77225(15) 0.0242(6) Uani 1 1 d . . . . .
H00T H 0.668940 0.540655 0.745762 0.029 Uiso 1 1 calc R U . . .
C00U C 0.41533(15) 0.6225(2) 0.22099(15) 0.0228(6) Uani 1 1 d . . . . .
C00V C 0.46101(14) 0.6608(2) 0.58400(15) 0.0227(6) Uani 1 1 d . . . . .
H00V H 0.414606 0.678065 0.570356 0.027 Uiso 1 1 calc R U . . .
C00W C 0.58858(17) 0.6576(2) 0.99391(16) 0.0294(7) Uani 1 1 d . . . . .
H00W H 0.557091 0.667357 0.953659 0.035 Uiso 1 1 calc R U . . .
C00X C 0.32419(18) 0.6235(2) -0.10705(16) 0.0301(7) Uani 1 1 d . . . . .
C00Y C 0.37351(17) 0.5707(2) 0.03667(16) 0.0282(7) Uani 1 1 d . . . . .
H00Y H 0.388553 0.529613 0.007979 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.32055(16) 0.6332(2) 0.01239(15) 0.0265(7) Uani 1 1 d . . . . .
C010 C 0.65961(17) 0.6534(2) 0.99814(15) 0.0267(7) Uani 1 1 d . . . . .
C011 C 0.47891(15) 0.5792(2) 0.24428(15) 0.0238(6) Uani 1 1 d . . . . .
H011 H 0.502592 0.554554 0.214276 0.029 Uiso 1 1 calc R U . . .
C012 C 0.72110(16) 0.6142(2) 0.51963(17) 0.0301(7) Uani 1 1 d . . . . .
H012 H 0.706553 0.672401 0.500838 0.036 Uiso 1 1 calc R U . . .
C013 C 0.88809(16) 0.4808(3) 0.58549(16) 0.0322(8) Uani 1 1 d . . . . .
C014 C 0.33012(16) 0.6927(2) 0.12242(16) 0.0289(7) Uani 1 1 d . . . . .
H014 H 0.315002 0.734020 0.150927 0.035 Uiso 1 1 calc R U . . .
C015 C 0.3684(2) 0.5974(3) -0.22227(17) 0.0370(8) Uani 1 1 d . . . . .
H015 H 0.384291 0.588100 -0.260653 0.044 Uiso 1 1 calc R U . . .
C016 C 0.5666(2) 0.6463(3) 1.05284(18) 0.0362(8) Uani 1 1 d . . . . .
H016 H 0.519412 0.648373 1.051596 0.043 Uiso 1 1 calc R U . . .
C017 C 0.76340(17) 0.4394(3) 0.57419(18) 0.0372(8) Uani 1 1 d . . . . .
H017 H 0.777574 0.380769 0.592302 0.045 Uiso 1 1 calc R U . . .
C018 C 0.6132(2) 0.6323(3) 1.11306(19) 0.0421(9) Uani 1 1 d . . . . .
H018 H 0.596851 0.625049 1.151341 0.051 Uiso 1 1 calc R U . . .
C019 C 0.29936(16) 0.6960(3) 0.05524(16) 0.0310(7) Uani 1 1 d . . . . .
H019 H 0.264781 0.739873 0.038954 0.037 Uiso 1 1 calc R U . . .
C01A C 0.27514(18) 0.6083(3) -0.16746(17) 0.0357(8) Uani 1 1 d . . . . .
C01B C 0.69289(16) 0.4610(3) 0.55585(17) 0.0336(8) Uani 1 1 d . . . . .
H01B H 0.659800 0.417262 0.561466 0.040 Uiso 1 1 calc R U . . .
C01C C 1.28033(17) 0.4293(3) 0.6559(2) 0.0419(10) Uani 1 1 d . . . . .
H01C H 1.320286 0.394913 0.673474 0.050 Uiso 1 1 calc R U . . .
C01D C 0.2980(2) 0.5952(3) -0.22526(17) 0.0396(9) Uani 1 1 d . . . . .
H01D H 0.266416 0.585095 -0.265405 0.048 Uiso 1 1 calc R U . . .
C01E C 0.76647(17) 0.6545(3) 0.97641(18) 0.0354(8) Uani 1 1 d . . . . .
C01F C 1.02785(16) 0.4332(3) 0.62856(17) 0.0362(8) Uani 1 1 d . . . . .
C01G C 0.70802(18) 0.6400(2) 1.05927(17) 0.0331(8) Uani 1 1 d . . . . .
C01H C 1.15644(16) 0.4511(3) 0.63774(17) 0.0374(9) Uani 1 1 d . . . . .
C01I C 1.19432(17) 0.3237(3) 0.70240(18) 0.0398(9) Uani 1 1 d . . . . .
C01J C 0.77476(19) 0.6433(3) 1.04535(18) 0.0382(8) Uani 1 1 d . . . . .
C01K C 1.28412(19) 0.5077(3) 0.6192(2) 0.0485(11) Uani 1 1 d . . . . .
H01K H 1.326688 0.527592 0.612476 0.058 Uiso 1 1 calc R U . . .
C01L C 1.2253(2) 0.5569(4) 0.59233(19) 0.0483(10) Uani 1 1 d . . . . .
H01L H 1.228880 0.610669 0.567711 0.058 Uiso 1 1 calc R U . . .
C01M C 1.16002(19) 0.5300(3) 0.60024(18) 0.0446(10) Uani 1 1 d . . . . .
H01M H 1.120424 0.564029 0.580877 0.054 Uiso 1 1 calc R U . . .
C01N C 1.21614(17) 0.3999(3) 0.66741(17) 0.0354(8) Uani 1 1 d . . . . .
C01O C 1.12153(18) 0.3293(3) 0.69243(19) 0.0409(9) Uani 1 1 d . . . . .
C01P C 1.00693(17) 0.5237(3) 0.63296(18) 0.0425(9) Uani 1 1 d . . . . .
H01P H 1.039226 0.569745 0.650945 0.051 Uiso 1 1 calc R U . . .
C01Q C 0.6834(2) 0.6289(3) 1.11689(18) 0.0432(9) Uani 1 1 d . . . . .
H01Q H 0.714278 0.619238 1.157502 0.052 Uiso 1 1 calc R U . . .
C01R C 0.2079(2) 0.6082(3) -0.15267(18) 0.0420(9) Uani 1 1 d . . . . .
C01S C 0.93642(18) 0.5481(3) 0.61036(18) 0.0396(9) Uani 1 1 d . . . . .
H01S H 0.922696 0.610429 0.612399 0.047 Uiso 1 1 calc R U . . .
C01T C 0.91006(18) 0.3882(3) 0.5796(2) 0.0425(9) Uani 1 1 d . . . . .
H01T H 0.877725 0.342006 0.562114 0.051 Uiso 1 1 calc R U . . .
C01U C 0.97968(18) 0.3648(3) 0.5997(2) 0.0434(9) Uani 1 1 d . . . . .
H01U H 0.994259 0.303741 0.594023 0.052 Uiso 1 1 calc R U . . .
C01V C 0.21763(18) 0.6227(3) -0.08432(18) 0.0383(8) Uani 1 1 d . . . . .
C01W C 0.82207(18) 0.6638(3) 0.9468(2) 0.0467(10) Uani 1 1 d . . . . .
H01W H 0.815683 0.670861 0.901180 0.056 Uiso 1 1 calc R U . . .
C01X C 1.2291(2) 0.2511(3) 0.7423(2) 0.0480(10) Uani 1 1 d . . . . .
H01X H 1.277112 0.246281 0.750345 0.058 Uiso 1 1 calc R U . . .
C01Y C 0.16236(19) 0.6219(3) -0.0531(2) 0.0478(10) Uani 1 1 d . . . . .
H01Y H 0.169372 0.631050 -0.007585 0.057 Uiso 1 1 calc R U . . .
C01Z C 1.0841(2) 0.2653(4) 0.7192(2) 0.0557(12) Uani 1 1 d . . . . .
H01Z H 1.036091 0.269800 0.711820 0.067 Uiso 1 1 calc R U . . .
C020 C 1.1921(2) 0.1878(4) 0.7692(2) 0.0616(13) Uani 1 1 d . . . . .
H020 H 1.215111 0.139603 0.795866 0.074 Uiso 1 1 calc R U . . .
C021 C 0.8427(2) 0.6420(3) 1.0861(2) 0.0557(12) Uani 1 1 d . . . . .
H021 H 0.849906 0.635253 1.131826 0.067 Uiso 1 1 calc R U . . .
C022 C 0.1404(2) 0.5922(4) -0.1913(2) 0.0556(12) Uani 1 1 d . . . . .
H022 H 0.132934 0.581073 -0.236620 0.067 Uiso 1 1 calc R U . . .
C023 C 1.1201(3) 0.1940(4) 0.7574(3) 0.0642(13) Uani 1 1 d . . . . .
H023 H 1.095876 0.149123 0.775721 0.077 Uiso 1 1 calc R U . . .
C024 C 0.0860(2) 0.5934(4) -0.1606(2) 0.0634(14) Uani 1 1 d . . . . .
H024 H 0.041074 0.584964 -0.185696 0.076 Uiso 1 1 calc R U . . .
C025 C 0.8877(2) 0.6620(4) 0.9886(3) 0.0668(14) Uani 1 1 d . . . . .
H025 H 0.926188 0.668387 0.970422 0.080 Uiso 1 1 calc R U . . .
C026 C 0.0970(2) 0.6071(4) -0.0923(2) 0.0614(13) Uani 1 1 d . . . . .
H026 H 0.059221 0.606262 -0.072790 0.074 Uiso 1 1 calc R U . . .
C027 C 0.8977(2) 0.6511(4) 1.0568(3) 0.0749(17) Uani 1 1 d . . . . .
H027 H 0.942621 0.649884 1.083059 0.090 Uiso 1 1 calc R U . . .


_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 1.364(3) . ?
N001 C00B 1.382(4) . ?
N001 C00S 1.441(4) . ?
N002 C00F 1.341(4) . ?
N003 C00F 1.330(4) . ?
N003 C00I 1.376(4) . ?
N004 C00A 1.424(4) . ?
N004 C010 1.399(4) . ?
N004 C01E 1.393(4) . ?
N005 C00X 1.395(4) . ?
N005 C00Z 1.422(4) . ?
N005 C01V 1.405(4) . ?
C006 C00D 1.396(4) . ?
C006 C00N 1.478(4) . ?
C006 C00T 1.399(4) . ?
C007 H007 0.9300 . ?
C007 C00B 1.387(4) . ?
C007 C00N 1.393(4) . ?
N008 C01F 1.421(4) . ?
N008 C01H 1.406(5) . ?
N008 C01O 1.390(5) . ?
C009 H009 0.9300 . ?
C009 C00A 1.390(4) . ?
C009 C00D 1.382(4) . ?
C00A C00K 1.387(4) . ?
C00B C00I 1.415(4) . ?
C00C C00P 1.393(4) . ?
C00C C00U 1.494(4) . ?
C00C C014 1.400(4) . ?
C00D H00D 0.9300 . ?
C00E C00F 1.490(4) . ?
C00E C00G 1.393(4) . ?
C00E C00O 1.389(4) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.384(4) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.386(5) . ?
C00H C012 1.387(4) . ?
C00I C00V 1.398(4) . ?
C00J C013 1.492(4) . ?
C00J C017 1.399(5) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.378(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.384(5) . ?
C00L C00X 1.387(5) . ?
C00M H00M 0.9300 . ?
C00M C015 1.389(5) . ?
C00N C00Q 1.415(4) . ?
C00O H00O 0.9300 . ?
C00O C011 1.388(4) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.382(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.373(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.397(4) . ?
C00S C012 1.380(5) . ?
C00S C01B 1.374(5) . ?
C00T H00T 0.9300 . ?
C00U C011 1.384(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C010 1.391(5) . ?
C00W C016 1.398(5) . ?
C00X C01A 1.414(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.378(5) . ?
C00Z C019 1.390(5) . ?
C010 C01G 1.415(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 C01S 1.366(5) . ?
C013 C01T 1.399(5) . ?
C014 H014 0.9300 . ?
C014 C019 1.387(4) . ?
C015 H015 0.9300 . ?
C015 C01D 1.383(5) . ?
C016 H016 0.9300 . ?
C016 C018 1.386(5) . ?
C017 H017 0.9300 . ?
C017 C01B 1.394(4) . ?
C018 H018 0.9300 . ?
C018 C01Q 1.374(6) . ?
C019 H019 0.9300 . ?
C01A C01D 1.388(5) . ?
C01A C01R 1.435(5) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01K 1.359(6) . ?
C01C C01N 1.410(5) . ?
C01D H01D 0.9300 . ?
C01E C01J 1.410(5) . ?
C01E C01W 1.386(5) . ?
C01F C01P 1.359(6) . ?
C01F C01U 1.396(5) . ?
C01G C01J 1.418(5) . ?
C01G C01Q 1.400(5) . ?
C01H C01M 1.374(6) . ?
C01H C01N 1.403(5) . ?
C01I C01N 1.424(6) . ?
C01I C01O 1.411(5) . ?
C01I C01X 1.399(6) . ?
C01J C021 1.415(5) . ?
C01K H01K 0.9300 . ?
C01K C01L 1.362(6) . ?
C01L H01L 0.9300 . ?
C01L C01M 1.395(5) . ?
C01M H01M 0.9300 . ?
C01O C01Z 1.368(6) . ?
C01P H01P 0.9300 . ?
C01P C01S 1.410(5) . ?
C01Q H01Q 0.9300 . ?
C01R C01V 1.401(5) . ?
C01R C022 1.409(5) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01U 1.386(5) . ?
C01U H01U 0.9300 . ?
C01V C01Y 1.395(6) . ?
C01W H01W 0.9300 . ?
C01W C025 1.385(5) . ?
C01X H01X 0.9300 . ?
C01X C020 1.359(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C026 1.377(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C023 1.380(6) . ?
C020 H020 0.9300 . ?
C020 C023 1.392(6) . ?
C021 H021 0.9300 . ?
C021 C027 1.371(7) . ?
C022 H022 0.9300 . ?
C022 C024 1.373(7) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C026 1.396(7) . ?
C025 H025 0.9300 . ?
C025 C027 1.392(7) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?

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 C00B 122.9(2) . . ?
N002 N001 C00S 115.2(2) . . ?
C00B N001 C00S 121.2(2) . . ?
C00F N002 N001 115.0(2) . . ?
C00F N003 C00I 115.2(2) . . ?
C010 N004 C00A 125.1(3) . . ?
C01E N004 C00A 125.7(3) . . ?
C01E N004 C010 108.4(3) . . ?
C00X N005 C00Z 124.9(3) . . ?
C00X N005 C01V 108.1(3) . . ?
C01V N005 C00Z 125.5(3) . . ?
C00D C006 C00N 120.7(3) . . ?
C00D C006 C00T 117.5(3) . . ?
C00T C006 C00N 121.7(3) . . ?
C00B C007 H007 119.9 . . ?
C00B C007 C00N 120.3(3) . . ?
C00N C007 H007 119.9 . . ?
C01H N008 C01F 126.4(3) . . ?
C01O N008 C01F 125.4(3) . . ?
C01O N008 C01H 108.0(3) . . ?
C00A C009 H009 120.1 . . ?
C00D C009 H009 120.1 . . ?
C00D C009 C00A 119.9(3) . . ?
C009 C00A N004 120.0(3) . . ?
C00K C00A N004 120.4(3) . . ?
C00K C00A C009 119.5(3) . . ?
N001 C00B C007 122.3(3) . . ?
N001 C00B C00I 116.4(3) . . ?
C007 C00B C00I 121.3(3) . . ?
C00P C00C C00U 120.8(3) . . ?
C00P C00C C014 116.8(3) . . ?
C014 C00C C00U 122.3(3) . . ?
C006 C00D H00D 119.3 . . ?
C009 C00D C006 121.5(3) . . ?
C009 C00D H00D 119.3 . . ?
C00G C00E C00F 120.0(3) . . ?
C00O C00E C00F 121.9(3) . . ?
C00O C00E C00G 118.1(3) . . ?
N002 C00F C00E 114.1(2) . . ?
N003 C00F N002 128.5(3) . . ?
N003 C00F C00E 117.3(2) . . ?
C00E C00G H00G 119.5 . . ?
C00R C00G C00E 121.1(3) . . ?
C00R C00G H00G 119.5 . . ?
C00J C00H H00H 119.7 . . ?
C00J C00H C012 120.6(3) . . ?
C012 C00H H00H 119.7 . . ?
N003 C00I C00B 121.7(3) . . ?
N003 C00I C00V 120.2(3) . . ?
C00V C00I C00B 118.0(3) . . ?
C00H C00J C013 121.3(3) . . ?
C00H C00J C017 119.2(3) . . ?
C017 C00J C013 119.4(3) . . ?
C00A C00K H00K 119.9 . . ?
C00T C00K C00A 120.2(3) . . ?
C00T C00K H00K 119.9 . . ?
C00M C00L H00L 121.3 . . ?
C00M C00L C00X 117.3(3) . . ?
C00X C00L H00L 121.3 . . ?
C00L C00M H00M 119.1 . . ?
C00L C00M C015 121.8(3) . . ?
C015 C00M H00M 119.1 . . ?
C007 C00N C006 120.5(3) . . ?
C007 C00N C00Q 118.3(3) . . ?
C00Q C00N C006 121.3(3) . . ?
C00E C00O H00O 119.6 . . ?
C011 C00O C00E 120.9(3) . . ?
C011 C00O H00O 119.6 . . ?
C00C C00P H00P 119.0 . . ?
C00Y C00P C00C 122.0(3) . . ?
C00Y C00P H00P 119.0 . . ?
C00N C00Q H00Q 119.3 . . ?
C00V C00Q C00N 121.5(3) . . ?
C00V C00Q H00Q 119.3 . . ?
C00G C00R H00R 119.7 . . ?
C00G C00R C00U 120.6(3) . . ?
C00U C00R H00R 119.7 . . ?
C012 C00S N001 118.8(3) . . ?
C01B C00S N001 119.2(3) . . ?
C01B C00S C012 122.0(3) . . ?
C006 C00T H00T 119.3 . . ?
C00K C00T C006 121.4(3) . . ?
C00K C00T H00T 119.3 . . ?
C00R C00U C00C 120.4(3) . . ?
C011 C00U C00C 121.3(3) . . ?
C011 C00U C00R 118.4(3) . . ?
C00I C00V H00V 119.7 . . ?
C00Q C00V C00I 120.6(3) . . ?
C00Q C00V H00V 119.7 . . ?
C010 C00W H00W 121.5 . . ?
C010 C00W C016 117.0(3) . . ?
C016 C00W H00W 121.5 . . ?
N005 C00X C01A 108.7(3) . . ?
C00L C00X N005 129.6(3) . . ?
C00L C00X C01A 121.7(3) . . ?
C00P C00Y H00Y 120.0 . . ?
C00Z C00Y C00P 120.0(3) . . ?
C00Z C00Y H00Y 120.0 . . ?
C00Y C00Z N005 119.5(3) . . ?
C00Y C00Z C019 119.7(3) . . ?
C019 C00Z N005 120.7(3) . . ?
N004 C010 C01G 108.7(3) . . ?
C00W C010 N004 129.4(3) . . ?
C00W C010 C01G 121.9(3) . . ?
C00O C011 H011 119.5 . . ?
C00U C011 C00O 121.0(3) . . ?
C00U C011 H011 119.5 . . ?
C00H C012 H012 120.5 . . ?
C00S C012 C00H 119.1(3) . . ?
C00S C012 H012 120.5 . . ?
C01S C013 C00J 120.5(3) . . ?
C01S C013 C01T 119.0(3) . . ?
C01T C013 C00J 120.5(3) . . ?
C00C C014 H014 119.1 . . ?
C019 C014 C00C 121.8(3) . . ?
C019 C014 H014 119.1 . . ?
C00M C015 H015 119.7 . . ?
C01D C015 C00M 120.7(3) . . ?
C01D C015 H015 119.7 . . ?
C00W C016 H016 119.1 . . ?
C018 C016 C00W 121.8(3) . . ?
C018 C016 H016 119.1 . . ?
C00J C017 H017 119.8 . . ?
C01B C017 C00J 120.4(3) . . ?
C01B C017 H017 119.8 . . ?
C016 C018 H018 119.6 . . ?
C01Q C018 C016 120.8(3) . . ?
C01Q C018 H018 119.6 . . ?
C00Z C019 H019 120.2 . . ?
C014 C019 C00Z 119.6(3) . . ?
C014 C019 H019 120.2 . . ?
C00X C01A C01R 107.0(3) . . ?
C01D C01A C00X 119.4(3) . . ?
C01D C01A C01R 133.5(3) . . ?
C00S C01B C017 118.7(3) . . ?
C00S C01B H01B 120.6 . . ?
C017 C01B H01B 120.6 . . ?
C01K C01C H01C 119.8 . . ?
C01K C01C C01N 120.4(4) . . ?
C01N C01C H01C 119.8 . . ?
C015 C01D C01A 119.0(3) . . ?
C015 C01D H01D 120.5 . . ?
C01A C01D H01D 120.5 . . ?
N004 C01E C01J 108.0(3) . . ?
C01W C01E N004 129.0(3) . . ?
C01W C01E C01J 122.8(3) . . ?
C01P C01F N008 120.8(3) . . ?
C01P C01F C01U 119.8(3) . . ?
C01U C01F N008 119.4(4) . . ?
C010 C01G C01J 106.5(3) . . ?
C01Q C01G C010 118.8(3) . . ?
C01Q C01G C01J 134.7(3) . . ?
C01M C01H N008 129.8(3) . . ?
C01M C01H C01N 121.4(3) . . ?
C01N C01H N008 108.8(4) . . ?
C01O C01I C01N 107.6(3) . . ?
C01X C01I C01N 134.0(3) . . ?
C01X C01I C01O 118.3(4) . . ?
C01E C01J C01G 108.3(3) . . ?
C01E C01J C021 118.7(4) . . ?
C021 C01J C01G 132.9(4) . . ?
C01C C01K H01K 120.1 . . ?
C01C C01K C01L 119.7(4) . . ?
C01L C01K H01K 120.1 . . ?
C01K C01L H01L 118.7 . . ?
C01K C01L C01M 122.7(4) . . ?
C01M C01L H01L 118.7 . . ?
C01H C01M C01L 117.4(4) . . ?
C01H C01M H01M 121.3 . . ?
C01L C01M H01M 121.3 . . ?
C01C C01N C01I 134.6(3) . . ?
C01H C01N C01C 118.3(4) . . ?
C01H C01N C01I 107.0(3) . . ?
N008 C01O C01I 108.5(3) . . ?
C01Z C01O N008 129.2(3) . . ?
C01Z C01O C01I 122.3(4) . . ?
C01F C01P H01P 119.9 . . ?
C01F C01P C01S 120.2(4) . . ?
C01S C01P H01P 119.9 . . ?
C018 C01Q C01G 119.6(3) . . ?
C018 C01Q H01Q 120.2 . . ?
C01G C01Q H01Q 120.2 . . ?
C01V C01R C01A 107.3(3) . . ?
C01V C01R C022 119.4(4) . . ?
C022 C01R C01A 133.2(4) . . ?
C013 C01S C01P 120.6(4) . . ?
C013 C01S H01S 119.7 . . ?
C01P C01S H01S 119.7 . . ?
C013 C01T H01T 119.8 . . ?
C01U C01T C013 120.5(4) . . ?
C01U C01T H01T 119.8 . . ?
C01F C01U H01U 120.1 . . ?
C01T C01U C01F 119.8(4) . . ?
C01T C01U H01U 120.1 . . ?
C01R C01V N005 108.8(3) . . ?
C01Y C01V N005 129.2(3) . . ?
C01Y C01V C01R 122.0(3) . . ?
C01E C01W H01W 121.7 . . ?
C025 C01W C01E 116.6(4) . . ?
C025 C01W H01W 121.7 . . ?
C01I C01X H01X 120.3 . . ?
C020 C01X C01I 119.5(4) . . ?
C020 C01X H01X 120.3 . . ?
C01V C01Y H01Y 121.4 . . ?
C026 C01Y C01V 117.3(4) . . ?
C026 C01Y H01Y 121.4 . . ?
C01O C01Z H01Z 121.2 . . ?
C01O C01Z C023 117.6(4) . . ?
C023 C01Z H01Z 121.2 . . ?
C01X C020 H020 119.6 . . ?
C01X C020 C023 120.9(4) . . ?
C023 C020 H020 119.6 . . ?
C01J C021 H021 120.7 . . ?
C027 C021 C01J 118.5(4) . . ?
C027 C021 H021 120.7 . . ?
C01R C022 H022 120.8 . . ?
C024 C022 C01R 118.5(4) . . ?
C024 C022 H022 120.8 . . ?
C01Z C023 C020 121.4(5) . . ?
C01Z C023 H023 119.3 . . ?
C020 C023 H023 119.3 . . ?
C022 C024 H024 119.4 . . ?
C022 C024 C026 121.2(4) . . ?
C026 C024 H024 119.4 . . ?
C01W C025 H025 119.0 . . ?
C01W C025 C027 122.1(4) . . ?
C027 C025 H025 119.0 . . ?
C01Y C026 C024 121.8(4) . . ?
C01Y C026 H026 119.1 . . ?
C024 C026 H026 119.1 . . ?
C021 C027 C025 121.3(4) . . ?
C021 C027 H027 119.3 . . ?
C025 C027 H027 119.3 . . ?

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 C00F N003 1.6(5) . . . . ?
N001 N002 C00F C00E 179.8(3) . . . . ?
N001 C00B C00I N003 -3.4(4) . . . . ?
N001 C00B C00I C00V 178.9(3) . . . . ?
N001 C00S C012 C00H 177.5(3) . . . . ?
N001 C00S C01B C017 -177.8(3) . . . . ?
N002 N001 C00B C007 -172.7(3) . . . . ?
N002 N001 C00B C00I 6.8(4) . . . . ?
N002 N001 C00S C012 72.9(4) . . . . ?
N002 N001 C00S C01B -108.4(3) . . . . ?
N003 C00I C00V C00Q -176.7(3) . . . . ?
N004 C00A C00K C00T 177.5(3) . . . . ?
N004 C010 C01G C01J 2.6(4) . . . . ?
N004 C010 C01G C01Q -178.5(3) . . . . ?
N004 C01E C01J C01G 1.4(4) . . . . ?
N004 C01E C01J C021 -175.7(4) . . . . ?
N004 C01E C01W C025 174.9(4) . . . . ?
N005 C00X C01A C01D -179.4(3) . . . . ?
N005 C00X C01A C01R -0.7(4) . . . . ?
N005 C00Z C019 C014 178.6(3) . . . . ?
N005 C01V C01Y C026 -178.3(4) . . . . ?
C006 C00N C00Q C00V 179.5(3) . . . . ?
C007 C00B C00I N003 176.1(3) . . . . ?
C007 C00B C00I C00V -1.6(4) . . . . ?
C007 C00N C00Q C00V -0.9(5) . . . . ?
N008 C01F C01P C01S -178.1(3) . . . . ?
N008 C01F C01U C01T 175.9(4) . . . . ?
N008 C01H C01M C01L -178.7(4) . . . . ?
N008 C01H C01N C01C 177.1(3) . . . . ?
N008 C01H C01N C01I -0.9(4) . . . . ?
N008 C01O C01Z C023 -179.5(4) . . . . ?
C009 C00A C00K C00T -0.1(5) . . . . ?
C00A N004 C010 C00W -11.5(5) . . . . ?
C00A N004 C010 C01G 168.1(3) . . . . ?
C00A N004 C01E C01J -169.6(3) . . . . ?
C00A N004 C01E C01W 14.6(6) . . . . ?
C00A C009 C00D C006 -2.6(5) . . . . ?
C00A C00K C00T C006 -1.5(5) . . . . ?
C00B N001 N002 C00F -5.9(4) . . . . ?
C00B N001 C00S C012 -97.5(4) . . . . ?
C00B N001 C00S C01B 81.2(4) . . . . ?
C00B C007 C00N C006 179.9(3) . . . . ?
C00B C007 C00N C00Q 0.4(5) . . . . ?
C00B C00I C00V C00Q 1.0(4) . . . . ?
C00C C00P C00Y C00Z 0.2(5) . . . . ?
C00C C00U C011 C00O -178.9(3) . . . . ?
C00C C014 C019 C00Z 1.3(5) . . . . ?
C00D C006 C00N C007 150.3(3) . . . . ?
C00D C006 C00N C00Q -30.1(4) . . . . ?
C00D C006 C00T C00K 1.1(4) . . . . ?
C00D C009 C00A N004 -175.5(3) . . . . ?
C00D C009 C00A C00K 2.2(5) . . . . ?
C00E C00G C00R C00U 0.4(5) . . . . ?
C00E C00O C011 C00U -0.7(5) . . . . ?
C00F N003 C00I C00B -0.5(4) . . . . ?
C00F N003 C00I C00V 177.2(3) . . . . ?
C00F C00E C00G C00R 178.4(3) . . . . ?
C00F C00E C00O C011 -178.2(3) . . . . ?
C00G C00E C00F N002 -169.4(3) . . . . ?
C00G C00E C00F N003 9.0(4) . . . . ?
C00G C00E C00O C011 1.4(4) . . . . ?
C00G C00R C00U C00C 179.1(3) . . . . ?
C00G C00R C00U C011 0.3(4) . . . . ?
C00H C00J C013 C01S 34.2(5) . . . . ?
C00H C00J C013 C01T -146.4(4) . . . . ?
C00H C00J C017 C01B -0.2(5) . . . . ?
C00I N003 C00F N002 1.5(5) . . . . ?
C00I N003 C00F C00E -176.7(3) . . . . ?
C00J C00H C012 C00S 0.9(5) . . . . ?
C00J C013 C01S C01P 176.2(3) . . . . ?
C00J C013 C01T C01U -178.4(3) . . . . ?
C00J C017 C01B C00S -0.1(5) . . . . ?
C00L C00M C015 C01D 0.5(5) . . . . ?
C00L C00X C01A C01D 0.8(5) . . . . ?
C00L C00X C01A C01R 179.5(3) . . . . ?
C00M C00L C00X N005 179.4(3) . . . . ?
C00M C00L C00X C01A -0.8(5) . . . . ?
C00M C015 C01D C01A -0.6(6) . . . . ?
C00N C006 C00D C009 -178.6(3) . . . . ?
C00N C006 C00T C00K -179.4(3) . . . . ?
C00N C007 C00B N001 -179.6(3) . . . . ?
C00N C007 C00B C00I 0.9(5) . . . . ?
C00N C00Q C00V C00I 0.2(5) . . . . ?
C00O C00E C00F N002 10.2(4) . . . . ?
C00O C00E C00F N003 -171.4(3) . . . . ?
C00O C00E C00G C00R -1.2(4) . . . . ?
C00P C00C C00U C00R -159.2(3) . . . . ?
C00P C00C C00U C011 19.6(4) . . . . ?
C00P C00C C014 C019 0.3(5) . . . . ?
C00P C00Y C00Z N005 -179.4(3) . . . . ?
C00P C00Y C00Z C019 1.5(5) . . . . ?
C00R C00U C011 C00O -0.1(4) . . . . ?
C00S N001 N002 C00F -176.1(3) . . . . ?
C00S N001 C00B C007 -3.1(5) . . . . ?
C00S N001 C00B C00I 176.4(3) . . . . ?
C00T C006 C00D C009 0.9(4) . . . . ?
C00T C006 C00N C007 -29.1(4) . . . . ?
C00T C006 C00N C00Q 150.5(3) . . . . ?
C00U C00C C00P C00Y 177.2(3) . . . . ?
C00U C00C C014 C019 -178.0(3) . . . . ?
C00W C010 C01G C01J -177.7(3) . . . . ?
C00W C010 C01G C01Q 1.2(5) . . . . ?
C00W C016 C018 C01Q 0.0(6) . . . . ?
C00X N005 C00Z C00Y -40.1(5) . . . . ?
C00X N005 C00Z C019 139.0(4) . . . . ?
C00X N005 C01V C01R -1.7(4) . . . . ?
C00X N005 C01V C01Y 176.3(4) . . . . ?
C00X C00L C00M C015 0.2(5) . . . . ?
C00X C01A C01D C015 0.0(5) . . . . ?
C00X C01A C01R C01V -0.3(4) . . . . ?
C00X C01A C01R C022 -176.5(5) . . . . ?
C00Y C00Z C019 C014 -2.3(5) . . . . ?
C00Z N005 C00X C00L -12.0(6) . . . . ?
C00Z N005 C00X C01A 168.2(3) . . . . ?
C00Z N005 C01V C01R -168.3(3) . . . . ?
C00Z N005 C01V C01Y 9.6(6) . . . . ?
C010 N004 C00A C009 55.1(4) . . . . ?
C010 N004 C00A C00K -122.6(3) . . . . ?
C010 N004 C01E C01J 0.3(4) . . . . ?
C010 N004 C01E C01W -175.5(4) . . . . ?
C010 C00W C016 C018 0.4(5) . . . . ?
C010 C01G C01J C01E -2.5(4) . . . . ?
C010 C01G C01J C021 174.1(4) . . . . ?
C010 C01G C01Q C018 -0.7(5) . . . . ?
C012 C00H C00J C013 179.6(3) . . . . ?
C012 C00H C00J C017 -0.2(5) . . . . ?
C012 C00S C01B C017 0.8(5) . . . . ?
C013 C00J C017 C01B -180.0(3) . . . . ?
C013 C01T C01U C01F 2.7(6) . . . . ?
C014 C00C C00P C00Y -1.1(5) . . . . ?
C014 C00C C00U C00R 19.1(4) . . . . ?
C014 C00C C00U C011 -162.1(3) . . . . ?
C016 C00W C010 N004 178.6(3) . . . . ?
C016 C00W C010 C01G -1.0(5) . . . . ?
C016 C018 C01Q C01G 0.2(6) . . . . ?
C017 C00J C013 C01S -146.0(4) . . . . ?
C017 C00J C013 C01T 33.4(5) . . . . ?
C01A C01R C01V N005 1.2(5) . . . . ?
C01A C01R C01V C01Y -176.9(4) . . . . ?
C01A C01R C022 C024 177.2(5) . . . . ?
C01B C00S C012 C00H -1.2(5) . . . . ?
C01C C01K C01L C01M -0.6(6) . . . . ?
C01D C01A C01R C01V 178.1(4) . . . . ?
C01D C01A C01R C022 2.0(8) . . . . ?
C01E N004 C00A C009 -136.7(3) . . . . ?
C01E N004 C00A C00K 45.6(5) . . . . ?
C01E N004 C010 C00W 178.5(3) . . . . ?
C01E N004 C010 C01G -1.8(4) . . . . ?
C01E C01J C021 C027 -0.5(7) . . . . ?
C01E C01W C025 C027 0.3(8) . . . . ?
C01F N008 C01H C01M 3.9(6) . . . . ?
C01F N008 C01H C01N -175.3(3) . . . . ?
C01F N008 C01O C01I 175.9(3) . . . . ?
C01F N008 C01O C01Z -4.0(7) . . . . ?
C01F C01P C01S C013 1.8(6) . . . . ?
C01G C01J C021 C027 -176.7(5) . . . . ?
C01H N008 C01F C01P -51.6(5) . . . . ?
C01H N008 C01F C01U 128.3(4) . . . . ?
C01H N008 C01O C01I 0.0(4) . . . . ?
C01H N008 C01O C01Z -179.9(4) . . . . ?
C01I C01O C01Z C023 0.5(7) . . . . ?
C01I C01X C020 C023 0.2(7) . . . . ?
C01J C01E C01W C025 -0.3(7) . . . . ?
C01J C01G C01Q C018 177.7(4) . . . . ?
C01J C021 C027 C025 0.5(8) . . . . ?
C01K C01C C01N C01H 2.7(5) . . . . ?
C01K C01C C01N C01I 180.0(4) . . . . ?
C01K C01L C01M C01H 1.0(6) . . . . ?
C01M C01H C01N C01C -2.3(5) . . . . ?
C01M C01H C01N C01I 179.8(3) . . . . ?
C01N C01C C01K C01L -1.3(6) . . . . ?
C01N C01H C01M C01L 0.5(6) . . . . ?
C01N C01I C01O N008 -0.6(4) . . . . ?
C01N C01I C01O C01Z 179.4(4) . . . . ?
C01N C01I C01X C020 179.9(4) . . . . ?
C01O N008 C01F C01P 133.3(4) . . . . ?
C01O N008 C01F C01U -46.8(5) . . . . ?
C01O N008 C01H C01M 179.8(4) . . . . ?
C01O N008 C01H C01N 0.5(4) . . . . ?
C01O C01I C01N C01C -176.6(4) . . . . ?
C01O C01I C01N C01H 0.9(4) . . . . ?
C01O C01I C01X C020 1.0(6) . . . . ?
C01O C01Z C023 C020 0.8(8) . . . . ?
C01P C01F C01U C01T -4.1(6) . . . . ?
C01Q C01G C01J C01E 179.0(4) . . . . ?
C01Q C01G C01J C021 -4.5(8) . . . . ?
C01R C01A C01D C015 -178.3(4) . . . . ?
C01R C01V C01Y C026 -0.6(7) . . . . ?
C01R C022 C024 C026 -2.0(8) . . . . ?
C01S C013 C01T C01U 1.0(6) . . . . ?
C01T C013 C01S C01P -3.2(6) . . . . ?
C01U C01F C01P C01S 1.9(6) . . . . ?
C01V N005 C00X C00L -178.7(4) . . . . ?
C01V N005 C00X C01A 1.5(4) . . . . ?
C01V N005 C00Z C00Y 124.4(4) . . . . ?
C01V N005 C00Z C019 -56.5(5) . . . . ?
C01V C01R C022 C024 1.4(7) . . . . ?
C01V C01Y C026 C024 0.0(8) . . . . ?
C01W C01E C01J C01G 177.5(4) . . . . ?
C01W C01E C01J C021 0.4(6) . . . . ?
C01W C025 C027 C021 -0.4(9) . . . . ?
C01X C01I C01N C01C 4.5(7) . . . . ?
C01X C01I C01N C01H -178.1(4) . . . . ?
C01X C01I C01O N008 178.6(3) . . . . ?
C01X C01I C01O C01Z -1.4(6) . . . . ?
C01X C020 C023 C01Z -1.2(8) . . . . ?
C022 C01R C01V N005 178.0(4) . . . . ?
C022 C01R C01V C01Y -0.1(6) . . . . ?
C022 C024 C026 C01Y 1.4(8) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.500 485.8 143.5 ?
2 0.000 0.500 0.000 485.8 143.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
