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

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

data_dPyr_all_b
_database_code_depnum_ccdc_archive 'CCDC 1963919'
loop_
_audit_author_name
_audit_author_address
'Brent Nannenga'
;Arizona State University
United States of America
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'dipyrrolodine perylene diimide'
_chemical_name_common            'dPyr PDI'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H96 N16 O16'
_chemical_formula_weight         2114.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   22.050(4)
_cell_length_b                   10.760(2)
_cell_length_c                   9.340(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     2173.1(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    77
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Micro/Nanocrystals
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             439
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      77
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  Titan_Krios
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23427
_diffrn_reflns_av_unetI/netI     0.2247
_diffrn_reflns_av_R_equivalents  0.1844
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.504
_diffrn_reflns_theta_max         56.438
_diffrn_reflns_theta_full        36.870
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             8728
_reflns_number_gt                5207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.795
_reflns_Friedel_fraction_full    0.898

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.12(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8728
_refine_ls_number_parameters     162
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2355
_refine_ls_R_factor_gt           0.1991
_refine_ls_wR_factor_ref         0.5085
_refine_ls_wR_factor_gt          0.4813
_refine_ls_goodness_of_fit_ref   1.423
_refine_ls_restrained_S_all      1.422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4523(4) 0.3874(8) 0.8021(11) 0.0153(16) Uiso 1 1 d . . . . .
H1A H 0.485092 0.350019 0.873588 0.018 Uiso 1 1 calc R U . . .
H1AB H 0.469718 0.423630 0.723950 0.018 Uiso 1 1 calc R U . . .
C2 C 0.6175(3) 0.1577(7) 0.6616(9) 0.0067(12) Uiso 1 1 d . . . . .
N3 N 0.7367(3) 0.0948(7) 0.8284(9) 0.0126(13) Uiso 1 1 d . . . . .
H3 H 0.771041 0.064150 0.874404 0.015 Uiso 1 1 calc R U . . .
C3 C 0.5567(5) 0.3887(10) 0.2061(13) 0.022(2) Uiso 1 1 d . . . . .
H3A H 0.541166 0.416084 0.291092 0.027 Uiso 1 1 calc R U . . .
H3AB H 0.522981 0.351008 0.137606 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3363(5) 0.2062(10) 0.5275(12) 0.022(2) Uiso 1 1 d . . . . .
H4 H 0.300970 0.221574 0.565084 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4184(5) 0.4753(12) 0.8663(14) 0.030(2) Uiso 1 1 d . . . . .
H5A H 0.447193 0.520032 0.940267 0.036 Uiso 1 1 calc R U . . .
H5B H 0.400950 0.535022 0.791677 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7325(5) 0.1233(10) 0.6867(12) 0.0200(19) Uiso 1 1 d . . . . .
C7 C 0.5223(4) 0.1443(8) 0.7989(10) 0.0114(15) Uiso 1 1 d . . . . .
H7 H 0.488087 0.140551 0.843451 0.014 Uiso 1 1 calc R U . . .
C008 C 0.5637(4) 0.1866(8) 0.5810(10) 0.0106(14) Uiso 1 1 d . . . . .
C8 C 0.4546(4) 0.2028(9) 0.5661(11) 0.0156(16) Uiso 1 1 d . . . . .
C9 C 0.6039(4) 0.2443(8) 0.3670(11) 0.0144(16) Uiso 1 1 d . . . . .
C00A C 0.3151(6) 0.0931(13) 0.1014(16) 0.035(3) Uiso 1 1 d . . . . .
O00B O 0.7801(4) 0.1282(9) 0.6367(11) 0.0264(17) Uiso 1 1 d . . . . .
N00C N 0.6044(4) 0.3041(8) 0.2465(10) 0.0185(15) Uiso 1 1 d . . . . .
C00G C 0.5094(4) 0.1751(9) 0.6429(11) 0.0146(17) Uiso 1 1 d . . . . .
C00J C 0.6710(4) 0.1650(10) 0.5895(11) 0.0171(17) Uiso 1 1 d . . . . .
O00K O 0.2977(5) 0.1025(11) -0.0350(13) 0.035(2) Uiso 1 1 d . . . . .
O00L O 0.7040(3) 0.0909(7) 1.0298(9) 0.0168(13) Uiso 1 1 d . . . . .
C00M C 0.3302(4) 0.1596(10) 0.3898(11) 0.0161(17) Uiso 1 1 d . . . . .
C00N C 0.6318(5) 0.1219(12) 0.8115(15) 0.027(2) Uiso 1 1 d . . . . .
O00O O 0.2245(4) 0.1369(9) 0.3609(11) 0.0247(16) Uiso 1 1 d . . . . .
N01 N 0.4028(4) 0.2972(9) 0.7460(11) 0.0213(17) Uiso 1 1 d . . . . .
N0 N 0.2646(4) 0.0923(8) 0.1778(11) 0.0209(17) Uiso 1 1 d . . . . .
H0 H 0.229287 0.065852 0.132218 0.025 Uiso 1 1 calc R U . . .
C09 C 0.5750(4) 0.1217(9) 0.8819(12) 0.0177(17) Uiso 1 1 d . . . . .
H09 H 0.578254 0.105916 0.981070 0.021 Uiso 1 1 calc R U . . .
C001 C 0.6606(4) 0.3318(9) 0.1983(12) 0.0192(18) Uiso 1 1 d . . . . .
H00A H 0.678210 0.258303 0.162273 0.023 Uiso 1 1 calc R U . . .
H00B H 0.690930 0.369693 0.275086 0.023 Uiso 1 1 calc R U . . .
C0 C 0.6361(4) 0.4252(9) 0.0735(11) 0.0177(17) Uiso 1 1 d . . . . .
H0A H 0.618563 0.381774 -0.016073 0.021 Uiso 1 1 calc R U . . .
H0AB H 0.668967 0.479319 0.055505 0.021 Uiso 1 1 calc R U . . .
C00P C 0.4431(4) 0.1718(8) 0.4123(10) 0.0096(14) Uiso 1 1 d . . . . .
C00Q C 0.3940(4) 0.2313(9) 0.6134(11) 0.0152(16) Uiso 1 1 d . . . . .
C00R C 0.4921(4) 0.1829(8) 0.3362(10) 0.0111(15) Uiso 1 1 d . . . . .
C00S C 0.6916(3) 0.1106(6) 0.9025(8) 0.0014(11) Uiso 1 1 d . . . . .
C00T C 0.4212(5) 0.1243(10) 0.1163(13) 0.0210(19) Uiso 1 1 d . . . . .
H00T H 0.413926 0.097099 0.019947 0.025 Uiso 1 1 calc R U . . .
C00U C 0.3768(5) 0.1549(11) 0.3201(14) 0.026(2) Uiso 1 1 d . . . . .
C00V C 0.3474(5) 0.3445(11) 0.8028(13) 0.026(2) Uiso 1 1 d . . . . .
H00C H 0.325751 0.276277 0.838629 0.032 Uiso 1 1 calc R U . . .
H00D H 0.318895 0.387181 0.726231 0.032 Uiso 1 1 calc R U . . .
C00W C 0.3763(3) 0.1331(7) 0.1827(9) 0.0076(13) Uiso 1 1 d . . . . .
C00X C 0.3734(5) 0.4340(11) 0.9267(13) 0.026(2) Uiso 1 1 d . . . . .
H00E H 0.344239 0.498596 0.939524 0.031 Uiso 1 1 calc R U . . .
H00F H 0.388298 0.391693 1.018515 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.4846(5) 0.1567(11) 0.1893(13) 0.024(2) Uiso 1 1 d . . . . .
H00Y H 0.517323 0.159230 0.139864 0.029 Uiso 1 1 calc R U . . .
C010 C 0.2695(5) 0.1305(11) 0.3169(13) 0.021(2) Uiso 1 1 d . . . . .
C011 C 0.5842(4) 0.5024(7) 0.1327(10) 0.0112(14) Uiso 1 1 d . . . . .
H01A H 0.601682 0.565433 0.202991 0.013 Uiso 1 1 calc R U . . .
H01B H 0.554274 0.539523 0.054512 0.013 Uiso 1 1 calc R U . . .
C012 C 0.5591(3) 0.2013(7) 0.4330(9) 0.0087(13) Uiso 1 1 d . . . . .
C013 C 0.6653(4) 0.2035(10) 0.4486(11) 0.0189(18) Uiso 1 1 d . . . . .
H013 H 0.699469 0.204312 0.404048 0.023 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
C1 C5 1.411(16) . ?
C1 N01 1.478(13) . ?
C2 C008 1.312(10) . ?
C2 C00N 1.427(16) . ?
C2 C00J 1.470(13) . ?
N3 C00S 1.329(11) . ?
N3 C6 1.343(14) . ?
C3 N00C 1.386(13) . ?
C3 C011 1.580(14) . ?
C4 C00M 1.362(15) . ?
C4 C00Q 1.390(13) . ?
C5 C00X 1.311(17) . ?
C6 O00B 1.232(15) . ?
C6 C00J 1.543(13) . ?
C7 C09 1.288(12) . ?
C7 C00G 1.467(13) . ?
C008 C012 1.376(13) . ?
C008 C00G 1.433(13) . ?
C8 C00G 1.312(12) . ?
C8 C00P 1.448(14) . ?
C8 C00Q 1.520(14) . ?
C9 N00C 1.298(15) . ?
C9 C012 1.344(13) . ?
C9 C013 1.484(13) . ?
C00A O00K 1.26(2) . ?
C00A N0 1.434(18) . ?
C00A C00W 1.478(15) . ?
N00C C001 1.429(14) . ?
C00J C013 1.362(15) . ?
O00L C00S 1.186(11) . ?
C00M C00U 1.320(17) . ?
C00M C010 1.413(13) . ?
C00N C00S 1.428(13) . ?
C00N C09 1.525(17) . ?
O00O C010 1.149(15) . ?
N01 C00Q 1.407(14) . ?
N01 C00V 1.513(15) . ?
N0 C010 1.347(16) . ?
C001 C0 1.554(14) . ?
C0 C011 1.597(13) . ?
C00P C00R 1.410(13) . ?
C00P C00U 1.555(13) . ?
C00R C00Y 1.378(16) . ?
C00R C012 1.587(11) . ?
C00T C00W 1.270(14) . ?
C00T C00Y 1.472(14) . ?
C00U C00W 1.302(16) . ?
C00V C00X 1.529(17) . ?

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
C5 C1 N01 100.0(8) . . ?
C008 C2 C00N 128.9(9) . . ?
C008 C2 C00J 116.2(8) . . ?
C00N C2 C00J 114.9(8) . . ?
C00S N3 C6 124.7(7) . . ?
N00C C3 C011 106.9(8) . . ?
C00M C4 C00Q 121.8(10) . . ?
C00X C5 C1 117.7(12) . . ?
O00B C6 N3 118.9(9) . . ?
O00B C6 C00J 118.7(10) . . ?
N3 C6 C00J 122.0(9) . . ?
C09 C7 C00G 128.1(9) . . ?
C2 C008 C012 118.9(8) . . ?
C2 C008 C00G 118.8(8) . . ?
C012 C008 C00G 120.9(7) . . ?
C00G C8 C00P 117.0(9) . . ?
C00G C8 C00Q 130.9(9) . . ?
C00P C8 C00Q 110.0(7) . . ?
N00C C9 C012 134.4(9) . . ?
N00C C9 C013 115.5(9) . . ?
C012 C9 C013 109.9(8) . . ?
O00K C00A N0 113.0(11) . . ?
O00K C00A C00W 124.3(13) . . ?
N0 C00A C00W 117.8(11) . . ?
C9 N00C C3 115.2(10) . . ?
C9 N00C C001 122.1(8) . . ?
C3 N00C C001 115.8(9) . . ?
C8 C00G C008 120.8(9) . . ?
C8 C00G C7 124.9(9) . . ?
C008 C00G C7 113.9(7) . . ?
C013 C00J C2 121.8(8) . . ?
C013 C00J C6 124.2(9) . . ?
C2 C00J C6 114.0(8) . . ?
C00U C00M C4 122.5(9) . . ?
C00U C00M C010 120.6(10) . . ?
C4 C00M C010 116.5(10) . . ?
C2 C00N C00S 127.4(11) . . ?
C2 C00N C09 112.5(9) . . ?
C00S C00N C09 119.0(10) . . ?
C00Q N01 C1 127.5(9) . . ?
C00Q N01 C00V 119.7(8) . . ?
C1 N01 C00V 104.3(8) . . ?
C010 N0 C00A 123.7(9) . . ?
C7 C09 C00N 117.4(10) . . ?
N00C C001 C0 100.1(7) . . ?
C001 C0 C011 104.1(8) . . ?
C00R C00P C8 118.5(7) . . ?
C00R C00P C00U 117.5(8) . . ?
C8 C00P C00U 122.7(8) . . ?
C4 C00Q N01 124.0(9) . . ?
C4 C00Q C8 123.4(9) . . ?
N01 C00Q C8 112.3(8) . . ?
C00Y C00R C00P 122.0(8) . . ?
C00Y C00R C012 120.6(8) . . ?
C00P C00R C012 116.4(7) . . ?
O00L C00S N3 116.8(7) . . ?
O00L C00S C00N 128.1(9) . . ?
N3 C00S C00N 113.5(8) . . ?
C00W C00T C00Y 121.1(10) . . ?
C00W C00U C00M 129.5(10) . . ?
C00W C00U C00P 113.0(9) . . ?
C00M C00U C00P 117.4(10) . . ?
N01 C00V C00X 105.6(8) . . ?
C00T C00W C00U 129.7(9) . . ?
C00T C00W C00A 116.6(10) . . ?
C00U C00W C00A 112.9(10) . . ?
C5 C00X C00V 95.2(10) . . ?
C00R C00Y C00T 115.3(10) . . ?
O00O C010 N0 116.9(10) . . ?
O00O C010 C00M 128.2(11) . . ?
N0 C010 C00M 114.9(10) . . ?
C3 C011 C0 96.3(7) . . ?
C9 C012 C008 125.8(8) . . ?
C9 C012 C00R 117.9(8) . . ?
C008 C012 C00R 115.8(7) . . ?
C00J C013 C9 119.3(9) . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_dCN_NDI_merged_small_a
_database_code_depnum_ccdc_archive 'CCDC 1963921'
loop_
_audit_author_name
_audit_author_address
'Brent Nannenga'
;Arizona State University
United States of America
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'dicyano naphthalene diimide'
_chemical_name_common            'dCN NDI'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H8 N8 O8 S0'
_chemical_formula_weight         632.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.090(2)
_cell_length_b                   6.390(2)
_cell_length_c                   11.630(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 104.71(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     581.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    77
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Micro/Nanocrystals
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      77
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  Titan_Krios
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26791
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  0.1843
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.664
_diffrn_reflns_theta_max         61.207
_diffrn_reflns_theta_full        36.870
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measured_fraction_theta_full 0.755
_diffrn_reflns_Laue_measured_fraction_max 0.735
_diffrn_reflns_Laue_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_point_group_measured_fraction_full 0.755
_reflns_number_total             2413
_reflns_number_gt                1654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1745P)²+0.0515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       3.5(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     118
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1376
_refine_ls_wR_factor_ref         0.3919
_refine_ls_wR_factor_gt          0.3719
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O001 O 0.9984(3) 0.3467(4) 0.6805(4) 0.0311(10) Uani 1 1 d . . . . .
C002 C 0.8463(4) 0.3208(4) 0.6486(4) 0.0270(11) Uani 1 1 d . . . . .
O003 O 0.5538(3) -0.0538(4) 0.6980(4) 0.0344(10) Uani 1 1 d . . . . .
N4 N 0.7726(3) 0.1468(4) 0.6824(4) 0.0313(11) Uani 1 1 d . . . . .
H4 H 0.852(2) 0.044(3) 0.735(2) 0.032(4) Uiso 1 1 d . . . . .
C005 C 0.7945(4) 0.6457(4) 0.5307(5) 0.0287(11) Uani 1 1 d . . . . .
H5 H 0.939(3) 0.687(3) 0.560(3) 0.042(5) Uiso 1 1 d . . . . .
C006 C 0.6028(4) 0.1012(5) 0.6590(4) 0.0253(11) Uani 1 1 d . . . . .
C007 C 0.6851(4) 0.7866(4) 0.4545(4) 0.0249(10) Uani 1 1 d . . . . .
C008 C 0.7300(4) 0.4697(4) 0.5708(4) 0.0255(10) Uani 1 1 d . . . . .
N009 N 0.8384(4) 1.1101(5) 0.4036(5) 0.0416(14) Uani 1 1 d . . . . .
C00A C 0.5542(3) 0.4293(4) 0.5381(4) 0.0231(10) Uani 1 1 d . . . . .
C00B C 0.4874(4) 0.2493(4) 0.5791(4) 0.0259(11) Uani 1 1 d . . . . .
C00C C 0.7630(4) 0.9673(5) 0.4189(5) 0.0361(13) Uani 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
O001 C002 1.203(4) . ?
C002 N4 1.366(4) . ?
C002 C008 1.475(5) . ?
O003 C006 1.198(4) . ?
N4 C006 1.362(4) . ?
C005 C008 1.371(5) . ?
C005 C007 1.408(5) . ?
C006 C00B 1.480(5) . ?
C007 C00B 1.370(4) 3_666 ?
C007 C00C 1.426(5) . ?
C008 C00A 1.400(4) . ?
N009 C00C 1.137(4) . ?
C00A C00B 1.404(5) . ?
C00A C00A 1.406(6) 3_666 ?

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
O001 C002 N4 120.7(3) . . ?
O001 C002 C008 122.9(3) . . ?
N4 C002 C008 116.4(3) . . ?
C006 N4 C002 127.5(3) . . ?
C008 C005 C007 120.5(3) . . ?
O003 C006 N4 121.0(3) . . ?
O003 C006 C00B 123.4(3) . . ?
N4 C006 C00B 115.6(3) . . ?
C00B C007 C005 120.3(3) 3_666 . ?
C00B C007 C00C 123.1(3) 3_666 . ?
C005 C007 C00C 116.6(3) . . ?
C005 C008 C00A 120.5(3) . . ?
C005 C008 C002 120.0(3) . . ?
C00A C008 C002 119.5(3) . . ?
C008 C00A C00B 120.7(3) . . ?
C008 C00A C00A 118.7(4) . 3_666 ?
C00B C00A C00A 120.6(3) . 3_666 ?
C007 C00B C00A 119.5(3) 3_666 . ?
C007 C00B C006 120.4(3) 3_666 . ?
C00A C00B C006 120.1(3) . . ?
N009 C00C C007 171.8(5) . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_dDPP_total7_a
_database_code_depnum_ccdc_archive 'CCDC 1963922'
loop_
_audit_author_name
_audit_author_address
'Brent Nannenga'
;Arizona State University
United States of America
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        diketopyrrolopyrrole
_chemical_name_common            dDPP
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C432 H560 N64 O60 S16'
_chemical_formula_weight         8122.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.090(3)
_cell_length_b                   19.550(4)
_cell_length_c                   34.770(7)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 94.63(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     10224(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    77
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Micro/Nanocrystals
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      77
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  Titan_Krios
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132810
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_av_R_equivalents  0.2693
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         33.828
_diffrn_reflns_theta_full        33.828
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             14450
_reflns_number_gt                8847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14450
_refine_ls_number_parameters     1304
_refine_ls_number_restraints     1083
_refine_ls_R_factor_all          0.2908
_refine_ls_R_factor_gt           0.2350
_refine_ls_wR_factor_ref         0.5555
_refine_ls_wR_factor_gt          0.5323
_refine_ls_goodness_of_fit_ref   1.813
_refine_ls_restrained_S_all      1.757
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005

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
S001 S 0.8457(3) 0.2134(3) 0.40257(18) 0.0342(14) Uani 1 1 d . . . . .
C1 C 1.1011(18) -0.2000(11) 0.3883(9) 0.174(11) Uani 1 1 d D . . . .
H1A H 1.110187 -0.241979 0.374877 0.261 Uiso 1 1 calc R U . . .
H1B H 1.063252 -0.208181 0.408723 0.261 Uiso 1 1 calc R U . . .
H1C H 1.157268 -0.182559 0.398926 0.261 Uiso 1 1 calc R U . . .
O1 O 0.6018(8) 1.0803(7) 0.7666(4) 0.072(4) Uani 1 1 d . . . . .
N1 N 0.6191(7) 0.6908(5) 0.5284(4) 0.048(2) Uani 1 1 d D . . . .
S1 S 0.8923(4) 0.6272(3) 0.52298(19) 0.0406(15) Uani 1 1 d . . . . .
S2 S 0.6306(3) 0.3827(3) 0.47539(18) 0.0380(14) Uani 1 1 d . . . . .
C2 C 0.5593(13) 0.8104(9) 0.5106(7) 0.122(6) Uani 1 1 d D . . . .
H21 H 0.537895 0.815644 0.536324 0.147 Uiso 1 1 calc R U . . .
O2 O 0.7703(6) 1.0434(6) 0.8077(4) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.5621(7) 0.9948(6) 0.7002(4) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.567615 1.023438 0.719012 0.066 Uiso 1 1 calc R U . . .
C3 C 0.9198(8) 0.9199(7) 0.7558(4) 0.053(3) Uani 1 1 d . . . . .
S3 S 0.6520(4) 0.7896(3) 0.60347(19) 0.0416(15) Uani 1 1 d . . . . .
O3 O 0.6557(9) -0.0341(6) 0.1941(5) 0.079(4) Uani 1 1 d . . . . .
N3 N 1.0093(7) 0.7543(6) 0.6907(4) 0.045(2) Uani 1 1 d . . . . .
H3A H 1.005869 0.794429 0.700572 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7959(10) 0.6302(8) 0.4291(6) 0.090(5) Uani 1 1 d . . . . .
H4 H 0.769104 0.633598 0.453768 0.108 Uiso 1 1 calc R U . . .
N4 N 0.8689(7) 0.5204(5) 0.4491(4) 0.049(3) Uani 1 1 d . . . . .
N005 N 0.8330(6) 0.9362(6) 0.7521(4) 0.049(3) Uani 1 1 d . . . . .
H005 H 0.814524 0.960004 0.770673 0.058 Uiso 1 1 calc R U . . .
C5 C 0.670(2) 0.6493(19) 0.3891(12) 0.30(2) Uani 1 1 d . . . . .
H5A H 0.635259 0.657117 0.410630 0.447 Uiso 1 1 calc R U . . .
H5B H 0.631168 0.636761 0.366913 0.447 Uiso 1 1 calc R U . . .
H5C H 0.701541 0.690259 0.383565 0.447 Uiso 1 1 calc R U . . .
N5 N 0.8704(7) 0.3134(5) 0.4797(4) 0.039(2) Uani 1 1 d . . . . .
C007 C 1.0494(7) 0.7067(6) 0.7140(4) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.5504(7) 0.2090(5) 0.3589(4) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.5300(7) 0.3306(6) 0.3688(4) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.511670 0.373201 0.359296 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5323(14) 0.3464(13) 0.6266(7) 0.151(10) Uani 1 1 d . . . . .
H7A H 0.502776 0.371738 0.645495 0.227 Uiso 1 1 calc R U . . .
H7B H 0.559444 0.306383 0.638445 0.227 Uiso 1 1 calc R U . . .
H7C H 0.489793 0.332960 0.605977 0.227 Uiso 1 1 calc R U . . .
N008 N 0.6139(6) 0.1375(5) 0.4040(3) 0.035(2) Uani 1 1 d . . . . .
H008 H 0.606197 0.107690 0.385843 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9017(6) 0.7527(5) 0.5779(4) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.876905 0.756345 0.552660 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8528(7) 0.3350(5) 0.4431(4) 0.037(2) Uani 1 1 d . . . . .
N00A N 0.4824(7) 0.2648(6) 0.3085(4) 0.044(2) Uani 1 1 d . . . . .
H00A H 0.497674 0.230573 0.294980 0.053 Uiso 1 1 calc R U . . .
C00B C 0.9158(6) 0.8094(5) 0.6029(4) 0.035(2) Uani 1 1 d . . . . .
N00C N 0.6510(7) 0.0749(6) 0.2539(4) 0.050(3) Uani 1 1 d . . . . .
H00C H 0.659740 0.041009 0.238897 0.060 Uiso 1 1 calc R U . . .
C00D C 0.4234(7) 0.3090(6) 0.2902(4) 0.047(3) Uani 1 1 d . . . . .
C00E C 0.6052(7) 0.6375(6) 0.4995(4) 0.041(2) Uani 1 1 d . . . . .
N00H N 0.9451(7) 0.8071(5) 0.6389(4) 0.046(2) Uani 1 1 d . . . . .
O00J O 0.5772(8) 0.6478(5) 0.4670(4) 0.057(3) Uani 1 1 d . . . . .
N00K N 0.6998(7) 0.9610(5) 0.7229(3) 0.041(2) Uani 1 1 d . . . . .
N00L N 0.9158(7) 0.0003(6) 0.3077(4) 0.053(3) Uani 1 1 d . . . . .
H00L H 0.906403 -0.029413 0.289567 0.063 Uiso 1 1 calc R U . . .
O00M O 0.7262(7) 0.5238(5) 0.6120(4) 0.050(3) Uani 1 1 d . . . . .
C00N C 0.9729(7) 0.7479(5) 0.6530(4) 0.037(2) Uani 1 1 d . . . . .
N00O N 0.8864(7) 0.8752(5) 0.5912(4) 0.047(3) Uani 1 1 d . . . . .
H00O H 0.895977 0.907056 0.608034 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.9892(9) -0.0060(6) 0.3302(5) 0.057(3) Uani 1 1 d . . . . .
C00T C 0.8877(7) 0.3658(5) 0.5079(4) 0.034(2) Uani 1 1 d . . . . .
N00U N 0.7820(7) 0.0414(6) 0.2838(4) 0.050(3) Uani 1 1 d . . . . .
C00V C 0.6836(7) 0.7069(5) 0.5973(4) 0.035(2) Uani 1 1 d . . . . .
C00W C 0.9187(7) 0.6271(6) 0.5715(4) 0.042(2) Uani 1 1 d . . . . .
C00Y C 0.8222(7) 0.2994(5) 0.4100(4) 0.038(2) Uani 1 1 d . . . . .
C00Z C 0.7171(8) 0.0883(6) 0.2811(4) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.6752(7) 0.4819(5) 0.5510(4) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.6431(6) 0.5072(5) 0.5157(4) 0.032(2) Uani 1 1 d . . . . .
C012 C 0.7706(8) 0.9204(6) 0.7235(4) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.7324(11) 0.5948(11) 0.3982(7) 0.129(8) Uani 1 1 d . . . . .
H12A H 0.762934 0.581242 0.375908 0.155 Uiso 1 1 calc R U . . .
H12B H 0.703822 0.555121 0.408559 0.155 Uiso 1 1 calc R U . . .
C11 C 0.5865(7) 0.2032(5) 0.3940(4) 0.037(2) Uani 1 1 d . . . . .
C013 C 0.5671(7) 0.3221(6) 0.4050(4) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.451(2) 1.1402(15) 0.6463(10) 0.225(15) Uani 1 1 d D . . . .
H13A H 0.494876 1.114222 0.633416 0.270 Uiso 1 1 calc R U . . .
H13B H 0.481475 1.168062 0.666330 0.270 Uiso 1 1 calc R U . . .
C014 C 0.6947(6) 0.5354(6) 0.5776(4) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.4816(12) 0.7799(11) 0.4848(6) 0.124(7) Uani 1 1 d D . . . .
H14A H 0.499574 0.773359 0.459207 0.186 Uiso 1 1 calc R U . . .
H14B H 0.431827 0.810666 0.483928 0.186 Uiso 1 1 calc R U . . .
H14C H 0.464814 0.736750 0.495180 0.186 Uiso 1 1 calc R U . . .
C015 C 0.8496(8) 0.0524(6) 0.3104(4) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.8253(12) 0.7105(10) 0.4125(8) 0.145(10) Uani 1 1 d . . . . .
H15A H 0.877437 0.726505 0.427446 0.218 Uiso 1 1 calc R U . . .
H15B H 0.777267 0.741965 0.415016 0.218 Uiso 1 1 calc R U . . .
H15C H 0.837328 0.707273 0.385857 0.218 Uiso 1 1 calc R U . . .
C016 C 0.6564(6) 0.6664(6) 0.5615(4) 0.036(2) Uani 1 1 d . . . . .
C16 C 1.0570(18) -0.1474(16) 0.3600(10) 0.197(14) Uani 1 1 d D . . . .
H16A H 1.027384 -0.172833 0.338737 0.236 Uiso 1 1 calc R U . . .
H16B H 1.010899 -0.124714 0.373153 0.236 Uiso 1 1 calc R U . . .
C017 C 0.8260(8) 0.9689(6) 0.5578(5) 0.057(3) Uani 1 1 d . . . . .
H01A H 0.822252 0.986209 0.531572 0.068 Uiso 1 1 calc R U . . .
H01B H 0.875076 0.991931 0.572108 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9675(13) 0.0666(10) 0.4840(9) 0.142(10) Uani 1 1 d D . . . .
H17A H 0.945842 0.021994 0.490029 0.214 Uiso 1 1 calc R U . . .
H17B H 1.026160 0.072728 0.496298 0.214 Uiso 1 1 calc R U . . .
H17C H 0.969306 0.070774 0.456535 0.214 Uiso 1 1 calc R U . . .
C018 C 0.7355(7) 0.6835(6) 0.6266(4) 0.035(2) Uani 1 1 d . . . . .
H018 H 0.758909 0.639504 0.627466 0.042 Uiso 1 1 calc R U . . .
C18 C 0.394(2) 1.1848(16) 0.6172(11) 0.257(19) Uani 1 1 d D . . . .
H18A H 0.427549 1.224015 0.610438 0.386 Uiso 1 1 calc R U . . .
H18B H 0.341441 1.199507 0.628765 0.386 Uiso 1 1 calc R U . . .
H18C H 0.377171 1.158511 0.594483 0.386 Uiso 1 1 calc R U . . .
C019 C 0.8806(7) 0.4979(6) 0.4870(4) 0.038(2) Uani 1 1 d . . . . .
C01A C 0.5780(8) 0.3840(6) 0.4299(4) 0.044(3) Uani 1 1 d . . . . .
C01C C 0.6156(7) 0.4653(6) 0.4827(4) 0.038(2) Uani 1 1 d . . . . .
C01D C 0.8552(8) 0.1034(6) 0.3355(4) 0.046(3) Uani 1 1 d . . . . .
H01D H 0.901992 0.106357 0.354482 0.055 Uiso 1 1 calc R U . . .
C01E C 0.7042(7) 0.8515(6) 0.6721(4) 0.042(3) Uani 1 1 d . . . . .
O01F O 0.4098(6) 0.3695(5) 0.3042(4) 0.050(3) Uani 1 1 d . . . . .
C01G C 0.9296(7) 0.6887(5) 0.5956(4) 0.038(2) Uani 1 1 d . . . . .
C01H C 0.7519(7) 0.7301(5) 0.6556(4) 0.035(2) Uani 1 1 d . . . . .
H01H H 0.788874 0.722114 0.677829 0.042 Uiso 1 1 calc R U . . .
C01I C 0.5745(9) 0.1069(8) 0.2472(5) 0.072(4) Uani 1 1 d . . . . .
C01J C 0.5985(7) 0.2591(5) 0.4194(4) 0.036(2) Uani 1 1 d . . . . .
H01J H 0.625592 0.254326 0.444229 0.043 Uiso 1 1 calc R U . . .
C01K C 0.6363(8) 0.9480(7) 0.6968(4) 0.054(3) Uani 1 1 d . . . . .
C01L C 0.6666(7) 0.5942(6) 0.5572(4) 0.039(2) Uani 1 1 d . . . . .
C01M C 0.7803(6) 0.3255(6) 0.3777(4) 0.034(2) Uani 1 1 d . . . . .
H01M H 0.766241 0.371672 0.375245 0.041 Uiso 1 1 calc R U . . .
C01N C 0.8451(8) 0.8950(6) 0.5570(4) 0.045(3) Uani 1 1 d . . . . .
O01O O 0.9037(7) 0.3564(5) 0.5421(4) 0.044(2) Uani 1 1 d . . . . .
C01P C 0.6507(8) 0.1131(7) 0.4379(4) 0.048(3) Uani 1 1 d . . . . .
C01Q C 0.7061(8) 0.4145(6) 0.5600(4) 0.051(3) Uani 1 1 d . . . . .
H01C H 0.754775 0.416949 0.580006 0.061 Uiso 1 1 calc R U . . .
H01E H 0.728795 0.394260 0.537327 0.061 Uiso 1 1 calc R U . . .
O01R O 0.9526(7) 0.8756(7) 0.7360(4) 0.062(3) Uani 1 1 d . . . . .
O01S O 0.8257(9) 0.8606(6) 0.5310(4) 0.072(4) Uani 1 1 d . . . . .
O01T O 1.0486(8) 0.6478(6) 0.7071(4) 0.063(3) Uani 1 1 d . . . . .
C01U C 0.8753(7) 0.4285(6) 0.4849(4) 0.039(2) Uani 1 1 d . . . . .
C01V C 0.7593(7) 0.2787(6) 0.3481(4) 0.045(3) Uani 1 1 d . . . . .
H01V H 0.726170 0.289187 0.325134 0.054 Uiso 1 1 calc R U . . .
C01W C 0.5986(8) 0.3880(7) 0.6118(4) 0.055(3) Uani 1 1 d . . . . .
H01F H 0.648947 0.389427 0.630979 0.066 Uiso 1 1 calc R U . . .
H01G H 0.575240 0.434093 0.609280 0.066 Uiso 1 1 calc R U . . .
C01Y C 0.5204(7) 0.2676(5) 0.3452(4) 0.035(2) Uani 1 1 d . . . . .
C01Z C 0.7190(7) 0.1452(6) 0.3061(4) 0.039(3) Uani 1 1 d . . . . .
H01Z H 0.673438 0.177371 0.304748 0.047 Uiso 1 1 calc R U . . .
C020 C 0.9726(8) 0.9554(7) 0.7881(5) 0.061(4) Uani 1 1 d . . . . .
H02A H 0.966831 1.004249 0.783699 0.073 Uiso 1 1 calc R U . . .
H02B H 0.945079 0.945365 0.811717 0.073 Uiso 1 1 calc R U . . .
C021 C 0.7902(7) 0.1507(6) 0.3323(4) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.5918(10) 0.8766(6) 0.5002(5) 0.065(4) Uani 1 1 d D . . . .
H21A H 0.589255 0.881058 0.472301 0.078 Uiso 1 1 calc R U . . .
H21B H 0.653030 0.882399 0.510431 0.078 Uiso 1 1 calc R U . . .
C022 C 0.6682(8) 0.0379(7) 0.4391(4) 0.054(3) Uani 1 1 d . . . . .
H02C H 0.618138 0.013651 0.426310 0.065 Uiso 1 1 calc R U . . .
H02D H 0.675600 0.022632 0.465740 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5324(17) 0.9309(11) 0.5172(12) 0.223(19) Uani 1 1 d D . . . .
H22A H 0.562427 0.949638 0.540195 0.335 Uiso 1 1 calc R U . . .
H22B H 0.477610 0.910110 0.523344 0.335 Uiso 1 1 calc R U . . .
H22C H 0.519951 0.966723 0.498672 0.335 Uiso 1 1 calc R U . . .
O024 O 0.8569(7) 0.4757(5) 0.3875(4) 0.052(3) Uani 1 1 d . . . . .
C24 C 0.6303(14) 0.7580(7) 0.5144(6) 0.121(6) Uani 1 1 d D . . . .
H24A H 0.651522 0.752976 0.488898 0.145 Uiso 1 1 calc R U . . .
H24B H 0.678859 0.777968 0.530574 0.145 Uiso 1 1 calc R U . . .
C025 C 0.8565(9) 0.4066(6) 0.4459(4) 0.052(3) Uani 1 1 d . . . . .
O026 O 0.4684(7) 0.9637(6) 0.6499(4) 0.060(3) Uani 1 1 d . . . . .
C027 C 1.1209(11) 0.9983(9) 0.8160(5) 0.086(5) Uani 1 1 d . . . . .
H02E H 1.094374 1.007455 0.839992 0.104 Uiso 1 1 calc R U . . .
H02F H 1.178985 0.978558 0.822987 0.104 Uiso 1 1 calc R U . . .
O028 O 1.0103(9) 0.0260(6) 0.3579(5) 0.075(4) Uani 1 1 d . . . . .
C029 C 1.0914(9) 0.7348(7) 0.7520(4) 0.065(3) Uani 1 1 d . . . . .
H02G H 1.058939 0.718173 0.773040 0.077 Uiso 1 1 calc R U . . .
H02H H 1.087927 0.784319 0.751700 0.077 Uiso 1 1 calc R U . . .
C02A C 0.4891(8) 0.9984(6) 0.6782(4) 0.046(3) Uani 1 1 d . . . . .
C02B C 0.9151(7) 0.5115(6) 0.5564(4) 0.045(3) Uani 1 1 d . . . . .
H02I H 0.920645 0.464618 0.560303 0.055 Uiso 1 1 calc R U . . .
C02C C 0.3801(9) 0.2835(7) 0.2542(4) 0.062(3) Uani 1 1 d . . . . .
H02J H 0.369029 0.234962 0.257066 0.074 Uiso 1 1 calc R U . . .
H02K H 0.420625 0.288815 0.234173 0.074 Uiso 1 1 calc R U . . .
C02E C 0.8547(9) 0.4688(6) 0.4219(4) 0.051(3) Uani 1 1 d . . . . .
O02F O 0.6755(8) 0.1517(6) 0.4655(4) 0.060(3) Uani 1 1 d . . . . .
C02G C 0.5724(9) 0.4966(7) 0.4504(4) 0.059(4) Uani 1 1 d . . . . .
H02L H 0.559332 0.543022 0.448812 0.071 Uiso 1 1 calc R U . . .
C02H C 0.7943(7) 0.2147(6) 0.3573(4) 0.040(2) Uani 1 1 d . . . . .
C02I C 0.6343(8) 0.5746(6) 0.5203(4) 0.047(3) Uani 1 1 d . . . . .
C02J C 0.6320(9) 0.8956(7) 0.6717(5) 0.065(4) Uani 1 1 d . . . . .
H02M H 0.582184 0.889126 0.654576 0.078 Uiso 1 1 calc R U . . .
C02L C 0.8544(8) 0.2457(5) 0.4933(4) 0.048(3) Uani 1 1 d . . . . .
H02N H 0.804813 0.226673 0.477225 0.058 Uiso 1 1 calc R U . . .
H02O H 0.835731 0.249354 0.519240 0.058 Uiso 1 1 calc R U . . .
C02M C 0.9672(7) 0.6863(6) 0.6309(4) 0.039(3) Uani 1 1 d . . . . .
H02P H 0.989618 0.645454 0.641295 0.047 Uiso 1 1 calc R U . . .
C02N C 0.7783(8) 0.8658(6) 0.6979(4) 0.059(4) Uani 1 1 d . . . . .
H02Q H 0.830209 0.840112 0.698022 0.071 Uiso 1 1 calc R U . . .
C02O C 0.9283(8) 0.5576(6) 0.5868(5) 0.051(3) Uani 1 1 d . . . . .
H02R H 0.941156 0.546093 0.612612 0.061 Uiso 1 1 calc R U . . .
C02P C 0.5506(9) 0.4492(6) 0.4200(5) 0.062(4) Uani 1 1 d . . . . .
H02S H 0.521481 0.460852 0.396305 0.074 Uiso 1 1 calc R U . . .
C02Q C 0.5098(9) 0.0808(9) 0.2141(5) 0.084(5) Uani 1 1 d . . . . .
H02T H 0.526695 0.034407 0.208047 0.101 Uiso 1 1 calc R U . . .
H02U H 0.450886 0.078778 0.223310 0.101 Uiso 1 1 calc R U . . .
C02R C 0.9057(10) 0.1209(6) 0.4983(5) 0.063(4) Uani 1 1 d D . . . .
H02V H 0.847614 0.115177 0.484602 0.076 Uiso 1 1 calc R U . . .
H02W H 0.899122 0.112350 0.525410 0.076 Uiso 1 1 calc R U . . .
C02T C 0.8933(7) 0.5388(6) 0.5198(4) 0.042(2) Uani 1 1 d . . . . .
C02U C 0.2963(10) 0.3170(10) 0.2417(5) 0.080(5) Uani 1 1 d . . . . .
H02Z H 0.259134 0.317671 0.263168 0.096 Uiso 1 1 calc R U . . .
H010 H 0.308798 0.364188 0.235290 0.096 Uiso 1 1 calc R U . . .
C02V C 0.6333(10) 0.3688(7) 0.5738(5) 0.068(4) Uani 1 1 d . . . . .
H011 H 0.583750 0.366490 0.553840 0.082 Uiso 1 1 calc R U . . .
C02W C 0.7070(7) 0.7901(6) 0.6478(4) 0.042(2) Uani 1 1 d . . . . .
O02X O 0.5542(9) 0.1599(7) 0.2641(4) 0.071(4) Uani 1 1 d . . . . .
C02Y C 0.7516(9) 0.0225(7) 0.4193(5) 0.064(4) Uani 1 1 d . . . . .
H012 H 0.740892 0.030534 0.391745 0.077 Uiso 1 1 calc R U . . .
H013 H 0.799412 0.052435 0.429176 0.077 Uiso 1 1 calc R U . . .
C02Z C 0.8812(8) 0.5920(6) 0.4334(4) 0.053(3) Uani 1 1 d . . . . .
H014 H 0.923340 0.616757 0.450755 0.063 Uiso 1 1 calc R U . . .
H015 H 0.905707 0.588890 0.408514 0.063 Uiso 1 1 calc R U . . .
C030 C 0.7772(14) -0.0494(9) 0.4263(7) 0.117(8) Uani 1 1 d . . . . .
H03A H 0.725079 -0.078166 0.421432 0.141 Uiso 1 1 calc R U . . .
H03B H 0.798358 -0.054827 0.453241 0.141 Uiso 1 1 calc R U . . .
C031 C 0.9335(8) 0.1930(6) 0.4941(5) 0.059(3) Uani 1 1 d . . . . .
H031 H 0.954474 0.195474 0.468169 0.071 Uiso 1 1 calc R U . . .
C032 C 1.1359(13) 1.0638(9) 0.7985(6) 0.107(6) Uani 1 1 d . . . . .
H03C H 1.177075 1.058418 0.779021 0.161 Uiso 1 1 calc R U . . .
H03D H 1.159938 1.095152 0.817807 0.161 Uiso 1 1 calc R U . . .
H03E H 1.080590 1.081272 0.786855 0.161 Uiso 1 1 calc R U . . .
C033 C 0.7428(9) 0.9859(8) 0.5753(6) 0.087(5) Uani 1 1 d . . . . .
H03F H 0.695837 0.957575 0.563124 0.104 Uiso 1 1 calc R U . . .
H03G H 0.750112 0.972796 0.602306 0.104 Uiso 1 1 calc R U . . .
C034 C 1.0142(9) 0.2167(7) 0.5215(5) 0.069(4) Uani 1 1 d . . . . .
H03H H 0.997521 0.218032 0.547516 0.104 Uiso 1 1 calc R U . . .
H03I H 1.032386 0.261552 0.514001 0.104 Uiso 1 1 calc R U . . .
H03J H 1.062572 0.185260 0.519770 0.104 Uiso 1 1 calc R U . . .
C036 C 0.7125(9) 1.0554(8) 0.5735(7) 0.098(6) Uani 1 1 d . . . . .
H03K H 0.687409 1.065898 0.547654 0.117 Uiso 1 1 calc R U . . .
H03L H 0.762135 1.086124 0.579774 0.117 Uiso 1 1 calc R U . . .
C037 C 0.4288(9) 1.0532(7) 0.6910(5) 0.066(4) Uani 1 1 d . . . . .
H03M H 0.379748 1.031669 0.702721 0.079 Uiso 1 1 calc R U . . .
H03N H 0.461417 1.080336 0.710748 0.079 Uiso 1 1 calc R U . . .
C038 C 1.1910(11) 0.7121(10) 0.7584(6) 0.094(5) Uani 1 1 d . . . . .
H03O H 1.193280 0.663030 0.762554 0.113 Uiso 1 1 calc R U . . .
H03P H 1.220348 0.721733 0.735160 0.113 Uiso 1 1 calc R U . . .
C039 C 1.0568(12) -0.0545(9) 0.3131(5) 0.089(5) Uani 1 1 d . . . . .
H03Q H 1.025305 -0.085487 0.294969 0.107 Uiso 1 1 calc R U . . .
H03R H 1.097652 -0.027764 0.299020 0.107 Uiso 1 1 calc R U . . .
C03A C 1.1087(9) -0.0954(8) 0.3438(5) 0.069(4) Uani 1 1 d . . . . .
H03S H 1.159082 -0.116445 0.332759 0.083 Uiso 1 1 calc R U . . .
H03T H 1.131640 -0.064779 0.364154 0.083 Uiso 1 1 calc R U . . .
C03C C 0.2457(13) 0.2860(15) 0.2086(6) 0.139(9) Uani 1 1 d . . . . .
H03U H 0.228234 0.322668 0.190803 0.167 Uiso 1 1 calc R U . . .
H03V H 0.286532 0.257064 0.195816 0.167 Uiso 1 1 calc R U . . .
C03D C 1.0632(9) 0.9407(8) 0.7946(5) 0.080(5) Uani 1 1 d . . . . .
H03W H 1.086734 0.932002 0.769892 0.095 Uiso 1 1 calc R U . . .
H03X H 1.069819 0.898983 0.809626 0.095 Uiso 1 1 calc R U . . .
C03E C 0.3923(14) 1.0992(10) 0.6607(6) 0.113(7) Uani 1 1 d . . . . .
H03$ H 0.364023 1.071950 0.639862 0.135 Uiso 1 1 calc R U . . .
H135 H 0.346601 1.127109 0.670985 0.135 Uiso 1 1 calc R U . . .
C03F C 1.2390(10) 0.7454(10) 0.7905(5) 0.088(5) Uani 1 1 d . . . . .
H016 H 1.242346 0.794067 0.785243 0.106 Uiso 1 1 calc R U . . .
H017 H 1.206988 0.739535 0.813348 0.106 Uiso 1 1 calc R U . . .
C03G C 0.6795(13) 0.2898(7) 0.5803(6) 0.110(7) Uani 1 1 d . . . . .
H019 H 0.635427 0.258279 0.587978 0.165 Uiso 1 1 calc R U . . .
H01I H 0.727826 0.291942 0.599986 0.165 Uiso 1 1 calc R U . . .
H01K H 0.701330 0.274508 0.556568 0.165 Uiso 1 1 calc R U . . .
C03H C 0.6389(11) 1.0659(10) 0.6036(8) 0.126(7) Uani 1 1 d . . . . .
H01L H 0.665663 1.060027 0.629390 0.189 Uiso 1 1 calc R U . . .
H01N H 0.592411 1.032748 0.598656 0.189 Uiso 1 1 calc R U . . .
H01O H 0.614435 1.111087 0.600809 0.189 Uiso 1 1 calc R U . . .
C03J C 0.4381(12) 0.1053(9) 0.1479(6) 0.124(7) Uani 1 1 d D . . . .
H01P H 0.450706 0.062018 0.135834 0.148 Uiso 1 1 calc R U . . .
H01Q H 0.435543 0.140902 0.128410 0.148 Uiso 1 1 calc R U . . .
C03N C 0.8513(18) -0.0743(12) 0.4004(9) 0.198(16) Uani 1 1 d . . . . .
H01R H 0.905443 -0.049822 0.407343 0.296 Uiso 1 1 calc R U . . .
H01S H 0.832691 -0.065826 0.373789 0.296 Uiso 1 1 calc R U . . .
H01T H 0.861235 -0.122388 0.404266 0.296 Uiso 1 1 calc R U . . .
C03O C 1.3235(12) 0.7199(11) 0.7975(7) 0.118(7) Uani 1 1 d . . . . .
H01U H 1.339153 0.694354 0.775424 0.177 Uiso 1 1 calc R U . . .
H01W H 1.325779 0.690423 0.819616 0.177 Uiso 1 1 calc R U . . .
H01X H 1.364584 0.756972 0.802241 0.177 Uiso 1 1 calc R U . . .
C03S C 0.5039(18) 0.1205(17) 0.1782(8) 0.201(14) Uani 1 1 d . . . . .
H028 H 0.496222 0.168067 0.185117 0.241 Uiso 1 1 calc R U . . .
H029 H 0.561233 0.117130 0.167498 0.241 Uiso 1 1 calc R U . . .
C03T C 0.3496(15) 0.1014(14) 0.1673(9) 0.200(13) Uani 1 1 d D . . . .
H030 H 0.314877 0.141568 0.160841 0.300 Uiso 1 1 calc R U . . .
H032 H 0.361887 0.098849 0.194772 0.300 Uiso 1 1 calc R U . . .
H033 H 0.317189 0.061536 0.158295 0.300 Uiso 1 1 calc R U . . .
C03X C 0.1724(13) 0.2484(14) 0.2131(8) 0.163(11) Uani 1 1 d . . . . .
H034 H 0.180800 0.222417 0.236514 0.244 Uiso 1 1 calc R U . . .
H035 H 0.162003 0.217872 0.191582 0.244 Uiso 1 1 calc R U . . .
H036 H 0.122168 0.278239 0.214351 0.244 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
S001 C02H 1.699(14) . ?
S001 C00Y 1.742(12) . ?
C1 C16 1.535(10) . ?
N1 C016 1.329(17) . ?
N1 C24 1.416(15) . ?
N1 C00E 1.451(17) . ?
S1 C00W 1.701(15) . ?
S1 C02T 1.731(12) . ?
S2 C01C 1.655(13) . ?
S2 C01A 1.710(14) . ?
C2 C21 1.44(2) . ?
C2 C24 1.48(2) . ?
C2 C14 1.538(10) . ?
N2 C02A 1.291(16) . ?
N2 C01K 1.459(17) . ?
C3 O01R 1.236(17) . ?
C3 N005 1.345(16) . ?
C3 C020 1.494(19) . ?
S3 C02W 1.692(14) . ?
S3 C00V 1.705(12) . ?
N3 C007 1.346(16) . ?
N3 C00N 1.385(16) . ?
C4 C02Z 1.485(18) . ?
C4 C12 1.54(2) . ?
C4 C15 1.74(3) . ?
N4 C019 1.388(17) . ?
N4 C02E 1.388(17) . ?
N4 C02Z 1.518(16) . ?
N005 C012 1.349(17) . ?
C5 C12 1.44(3) . ?
N5 C9 1.346(16) . ?
N5 C02L 1.432(15) . ?
N5 C00T 1.429(16) . ?
C007 O01T 1.174(16) . ?
C007 C029 1.521(19) . ?
N6 C11 1.299(16) . ?
N6 C01Y 1.310(15) . ?
C6 C013 1.346(17) . ?
C6 C01Y 1.481(16) . ?
C7 C01W 1.42(2) . ?
N008 C01P 1.347(17) . ?
N008 C11 1.386(15) . ?
C8 C00B 1.413(16) . ?
C8 C01G 1.442(16) . ?
C9 C00Y 1.391(17) . ?
C9 C025 1.405(16) . ?
N00A C01Y 1.357(16) . ?
N00A C00D 1.360(16) . ?
C00B N00H 1.292(16) . ?
C00B N00O 1.411(15) . ?
N00C C01I 1.316(18) . ?
N00C C00Z 1.345(17) . ?
C00D O01F 1.302(16) . ?
C00D C02C 1.452(18) . ?
C00E O00J 1.192(16) . ?
C00E C02I 1.475(18) . ?
N00H C00N 1.312(15) . ?
N00K C01K 1.292(17) . ?
N00K C012 1.329(16) . ?
N00L C00Q 1.311(17) . ?
N00L C015 1.435(16) . ?
O00M C014 1.271(16) . ?
C00N C02M 1.427(16) . ?
N00O C01N 1.352(17) . ?
C00Q O028 1.171(18) . ?
C00Q C039 1.55(2) . ?
C00T O01O 1.209(15) . ?
C00T C01U 1.468(17) . ?
N00U C015 1.337(17) . ?
N00U C00Z 1.339(16) . ?
C00V C018 1.315(16) . ?
C00V C016 1.504(16) . ?
C00W C02O 1.463(17) . ?
C00W C01G 1.470(16) . ?
C00Y C01M 1.345(16) . ?
C00Z C01Z 1.411(17) . ?
N10 C10 1.374(16) . ?
N10 C014 1.411(16) . ?
N10 C01Q 1.426(16) . ?
C10 C02I 1.335(16) . ?
C10 C01C 1.441(16) . ?
C012 C02N 1.400(18) . ?
C11 C01J 1.406(16) . ?
C013 C01J 1.398(16) . ?
C013 C01A 1.489(17) . ?
C13 C03E 1.32(3) . ?
C13 C18 1.544(10) . ?
C014 C01L 1.398(17) . ?
C015 C01D 1.321(17) . ?
C016 C01L 1.428(16) . ?
C16 C03A 1.43(3) . ?
C017 C01N 1.473(17) . ?
C017 C033 1.478(19) . ?
C17 C02R 1.523(15) . ?
C018 C01H 1.366(16) . ?
C019 C01U 1.361(15) . ?
C019 C02T 1.393(17) . ?
C01A C02P 1.375(17) . ?
C01C C02G 1.395(18) . ?
C01D C021 1.347(16) . ?
C01E C02J 1.389(17) . ?
C01E C02N 1.404(17) . ?
C01E C02W 1.469(17) . ?
C01G C02M 1.309(16) . ?
C01H C02W 1.370(16) . ?
C01I O02X 1.242(18) . ?
C01I C02Q 1.54(2) . ?
C01K C02J 1.343(19) . ?
C01L C02I 1.391(17) . ?
C01M C01V 1.393(17) . ?
C01N O01S 1.147(17) . ?
C01P O02F 1.256(17) . ?
C01P C022 1.493(18) . ?
C01Q C02V 1.523(17) . ?
C01U C025 1.430(18) . ?
C01V C02H 1.386(16) . ?
C01W C02V 1.506(18) . ?
C01Z C021 1.355(16) . ?
C020 C03D 1.397(18) . ?
C021 C02H 1.521(17) . ?
C21 C22 1.538(16) . ?
C022 C02Y 1.514(19) . ?
O024 C02E 1.207(16) . ?
C025 C02E 1.474(18) . ?
O026 C02A 1.214(17) . ?
C027 C032 1.44(2) . ?
C027 C03D 1.57(2) . ?
C029 C038 1.57(2) . ?
C02A C037 1.497(17) . ?
C02B C02O 1.391(18) . ?
C02B C02T 1.393(18) . ?
C02C C02U 1.460(19) . ?
C02G C02P 1.424(18) . ?
C02L C031 1.575(16) . ?
C02Q C03S 1.47(3) . ?
C02R C031 1.482(18) . ?
C02U C03C 1.46(2) . ?
C02V C03G 1.70(2) . ?
C02Y C030 1.47(2) . ?
C030 C03N 1.57(3) . ?
C031 C034 1.555(19) . ?
C033 C036 1.43(2) . ?
C036 C03H 1.60(3) . ?
C037 C03E 1.46(2) . ?
C038 C03F 1.44(2) . ?
C039 C03A 1.50(2) . ?
C03C C03X 1.35(3) . ?
C03F C03O 1.37(2) . ?
C03J C03S 1.42(3) . ?
C03J C03T 1.545(10) . ?

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
C02H S001 C00Y 92.4(6) . . ?
C016 N1 C24 125.3(12) . . ?
C016 N1 C00E 111.7(10) . . ?
C24 N1 C00E 116.2(13) . . ?
C00W S1 C02T 93.4(7) . . ?
C01C S2 C01A 94.0(7) . . ?
C21 C2 C24 112.6(16) . . ?
C21 C2 C14 117.4(16) . . ?
C24 C2 C14 107.2(16) . . ?
C02A N2 C01K 127.6(12) . . ?
O01R C3 N005 122.9(13) . . ?
O01R C3 C020 122.2(11) . . ?
N005 C3 C020 114.8(11) . . ?
C02W S3 C00V 89.9(6) . . ?
C007 N3 C00N 129.2(11) . . ?
C02Z C4 C12 109.2(13) . . ?
C02Z C4 C15 104.2(13) . . ?
C12 C4 C15 109.5(17) . . ?
C019 N4 C02E 114.8(11) . . ?
C019 N4 C02Z 128.5(11) . . ?
C02E N4 C02Z 116.2(12) . . ?
C3 N005 C012 129.3(12) . . ?
C9 N5 C02L 125.1(11) . . ?
C9 N5 C00T 115.8(10) . . ?
C02L N5 C00T 117.6(12) . . ?
O01T C007 N3 124.0(14) . . ?
O01T C007 C029 121.8(13) . . ?
N3 C007 C029 114.1(11) . . ?
C11 N6 C01Y 121.7(11) . . ?
C013 C6 C01Y 115.5(11) . . ?
C01P N008 C11 129.9(11) . . ?
C00B C8 C01G 113.2(12) . . ?
N5 C9 C00Y 130.7(10) . . ?
N5 C9 C025 104.2(11) . . ?
C00Y C9 C025 124.3(12) . . ?
C01Y N00A C00D 128.6(11) . . ?
N00H C00B N00O 112.7(11) . . ?
N00H C00B C8 126.2(11) . . ?
N00O C00B C8 120.5(12) . . ?
C01I N00C C00Z 128.5(13) . . ?
O01F C00D N00A 121.3(13) . . ?
O01F C00D C02C 124.0(12) . . ?
N00A C00D C02C 114.7(11) . . ?
O00J C00E N1 123.7(12) . . ?
O00J C00E C02I 132.5(12) . . ?
N1 C00E C02I 103.8(11) . . ?
C00B N00H C00N 117.7(11) . . ?
C01K N00K C012 116.3(12) . . ?
C00Q N00L C015 125.9(12) . . ?
N00H C00N N3 111.4(11) . . ?
N00H C00N C02M 122.6(13) . . ?
N3 C00N C02M 126.0(11) . . ?
C01N N00O C00B 128.9(12) . . ?
O028 C00Q N00L 127.1(14) . . ?
O028 C00Q C039 120.0(14) . . ?
N00L C00Q C039 112.3(13) . . ?
O01O C00T N5 125.3(11) . . ?
O01O C00T C01U 132.1(11) . . ?
N5 C00T C01U 102.6(11) . . ?
C015 N00U C00Z 116.8(11) . . ?
C018 C00V C016 124.3(11) . . ?
C018 C00V S3 112.8(9) . . ?
C016 C00V S3 122.9(9) . . ?
C02O C00W C01G 123.4(12) . . ?
C02O C00W S1 111.7(9) . . ?
C01G C00W S1 124.9(10) . . ?
C01M C00Y C9 127.2(11) . . ?
C01M C00Y S001 109.2(9) . . ?
C9 C00Y S001 123.2(10) . . ?
N00U C00Z N00C 114.4(12) . . ?
N00U C00Z C01Z 121.2(12) . . ?
N00C C00Z C01Z 124.3(11) . . ?
C10 N10 C014 111.0(10) . . ?
C10 N10 C01Q 128.0(11) . . ?
C014 N10 C01Q 119.6(12) . . ?
C02I C10 N10 106.2(11) . . ?
C02I C10 C01C 129.1(12) . . ?
N10 C10 C01C 124.4(11) . . ?
N00K C012 N005 112.7(11) . . ?
N00K C012 C02N 123.6(12) . . ?
N005 C012 C02N 123.6(11) . . ?
C5 C12 C4 100(2) . . ?
N6 C11 N008 114.2(10) . . ?
N6 C11 C01J 123.0(11) . . ?
N008 C11 C01J 122.8(12) . . ?
C6 C013 C01J 123.1(11) . . ?
C6 C013 C01A 117.5(11) . . ?
C01J C013 C01A 119.3(12) . . ?
C03E C13 C18 103(2) . . ?
O00M C014 C01L 134.3(12) . . ?
O00M C014 N10 121.7(12) . . ?
C01L C014 N10 103.9(11) . . ?
C01D C015 N00U 125.6(11) . . ?
C01D C015 N00L 124.8(12) . . ?
N00U C015 N00L 109.6(11) . . ?
N1 C016 C01L 107.8(10) . . ?
N1 C016 C00V 126.6(11) . . ?
C01L C016 C00V 125.6(11) . . ?
C03A C16 C1 121(2) . . ?
C01N C017 C033 113.8(12) . . ?
C00V C018 C01H 113.6(11) . . ?
C01U C019 N4 105.2(11) . . ?
C01U C019 C02T 128.3(12) . . ?
N4 C019 C02T 126.5(11) . . ?
C02P C01A C013 126.1(13) . . ?
C02P C01A S2 110.7(10) . . ?
C013 C01A S2 123.1(9) . . ?
C02G C01C C10 118.6(11) . . ?
C02G C01C S2 111.3(10) . . ?
C10 C01C S2 130.0(10) . . ?
C015 C01D C021 117.2(12) . . ?
C02J C01E C02N 117.8(12) . . ?
C02J C01E C02W 124.1(12) . . ?
C02N C01E C02W 118.1(11) . . ?
C02M C01G C8 121.3(11) . . ?
C02M C01G C00W 121.7(11) . . ?
C8 C01G C00W 116.9(12) . . ?
C02W C01H C018 111.6(12) . . ?
O02X C01I N00C 124.0(14) . . ?
O02X C01I C02Q 117.8(13) . . ?
N00C C01I C02Q 118.1(13) . . ?
C013 C01J C11 115.9(12) . . ?
N00K C01K C02J 126.9(12) . . ?
N00K C01K N2 110.5(12) . . ?
C02J C01K N2 122.3(12) . . ?
C02I C01L C014 108.0(11) . . ?
C02I C01L C016 109.6(11) . . ?
C014 C01L C016 142.3(12) . . ?
C00Y C01M C01V 115.6(11) . . ?
O01S C01N N00O 126.4(13) . . ?
O01S C01N C017 123.5(14) . . ?
N00O C01N C017 110.0(12) . . ?
O02F C01P N008 122.2(12) . . ?
O02F C01P C022 121.9(13) . . ?
N008 C01P C022 115.7(12) . . ?
N10 C01Q C02V 112.4(11) . . ?
C019 C01U C025 110.9(11) . . ?
C019 C01U C00T 143.1(12) . . ?
C025 C01U C00T 105.9(10) . . ?
C02H C01V C01M 111.3(12) . . ?
C7 C01W C02V 118.8(15) . . ?
N6 C01Y N00A 114.6(10) . . ?
N6 C01Y C6 120.6(12) . . ?
N00A C01Y C6 124.8(11) . . ?
C021 C01Z C00Z 116.9(11) . . ?
C03D C020 C3 118.8(12) . . ?
C01D C021 C01Z 122.2(12) . . ?
C01D C021 C02H 121.5(11) . . ?
C01Z C021 C02H 116.3(10) . . ?
C2 C21 C22 107.5(17) . . ?
C01P C022 C02Y 109.5(11) . . ?
N1 C24 C2 124.5(17) . . ?
C9 C025 C01U 111.6(12) . . ?
C9 C025 C02E 141.7(13) . . ?
C01U C025 C02E 106.5(11) . . ?
C032 C027 C03D 122.2(17) . . ?
C007 C029 C038 110.5(12) . . ?
O026 C02A N2 126.9(12) . . ?
O026 C02A C037 121.2(12) . . ?
N2 C02A C037 111.9(12) . . ?
C02O C02B C02T 117.1(12) . . ?
C00D C02C C02U 115.0(13) . . ?
O024 C02E N4 125.4(12) . . ?
O024 C02E C025 130.8(13) . . ?
N4 C02E C025 102.6(12) . . ?
C01C C02G C02P 112.2(12) . . ?
C01V C02H C021 127.9(12) . . ?
C01V C02H S001 111.3(9) . . ?
C021 C02H S001 120.8(9) . . ?
C10 C02I C01L 110.6(12) . . ?
C10 C02I C00E 142.4(13) . . ?
C01L C02I C00E 106.9(11) . . ?
C01K C02J C01E 118.1(13) . . ?
N5 C02L C031 117.5(10) . . ?
C01G C02M C00N 118.5(11) . . ?
C012 C02N C01E 117.1(11) . . ?
C02B C02O C00W 108.7(13) . . ?
C01A C02P C02G 111.7(13) . . ?
C03S C02Q C01I 116.9(17) . . ?
C031 C02R C17 116.5(13) . . ?
C02B C02T C019 122.3(11) . . ?
C02B C02T S1 109.1(9) . . ?
C019 C02T S1 128.5(10) . . ?
C03C C02U C02C 115.7(17) . . ?
C01W C02V C01Q 116.1(11) . . ?
C01W C02V C03G 106.1(13) . . ?
C01Q C02V C03G 106.0(11) . . ?
C01H C02W C01E 128.5(12) . . ?
C01H C02W S3 111.9(10) . . ?
C01E C02W S3 119.6(9) . . ?
C030 C02Y C022 109.3(12) . . ?
C4 C02Z N4 111.7(12) . . ?
C02Y C030 C03N 112.9(15) . . ?
C02R C031 C034 115.9(12) . . ?
C02R C031 C02L 113.8(10) . . ?
C034 C031 C02L 111.8(11) . . ?
C036 C033 C017 118.3(14) . . ?
C033 C036 C03H 109.2(16) . . ?
C03E C037 C02A 115.5(14) . . ?
C03F C038 C029 113.6(15) . . ?
C03A C039 C00Q 112.0(14) . . ?
C16 C03A C039 113.0(16) . . ?
C03X C03C C02U 121(2) . . ?
C020 C03D C027 115.2(14) . . ?
C13 C03E C037 115(2) . . ?
C03O C03F C038 112.0(18) . . ?
C03S C03J C03T 105(2) . . ?
C03J C03S C02Q 121(2) . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.077

