# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_PC_1_Ethex_Subl_(CPTQ-EH)
_database_code_depnum_ccdc_archive 'CCDC 2011165'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
2,2'-(4,4-Bis(2-ethylhexyl)-2H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6(4H)-diylidene)dimalononitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H72 N8 S4'
_chemical_formula_sum            'C62 H72 N8 S4'
_chemical_formula_weight         1057.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.2766(5)
_cell_length_b                   14.5164(10)
_cell_length_c                   19.2705(8)
_cell_angle_alpha                81.129(4)
_cell_angle_beta                 78.665(3)
_cell_angle_gamma                88.437(4)
_cell_volume                     3056.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5779
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      68.28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.760
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21428
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         68.455
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             10774
_reflns_number_gt                4843
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10774
_refine_ls_number_parameters     648
_refine_ls_number_restraints     797
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.1245
_refine_ls_wR_factor_ref         0.3517
_refine_ls_wR_factor_gt          0.2895
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.134
_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
S1 S 0.63886(14) 0.23791(15) 0.95620(8) 0.0627(5) Uani 1 1 d . . . . .
S2 S 0.40786(14) 0.24181(16) 0.82372(8) 0.0646(5) Uani 1 1 d . . . . .
C1 C 0.6145(6) 0.2479(6) 1.0479(3) 0.0583(17) Uani 1 1 d . . . . .
C2 C 0.4883(6) 0.2529(6) 1.0781(3) 0.0624(18) Uani 1 1 d . . . . .
H1 H 0.457742 0.256657 1.127158 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4183(6) 0.2516(5) 1.0300(3) 0.0590(17) Uani 1 1 d . . . . .
C4 C 0.2826(6) 0.2576(6) 1.0303(3) 0.0685(19) Uani 1 1 d D . . . .
C5 C 0.2820(6) 0.2539(6) 0.9524(3) 0.0615(18) Uani 1 1 d . . . . .
C6 C 0.1978(6) 0.2564(6) 0.9125(3) 0.0654(19) Uani 1 1 d . . . . .
H2 H 0.113608 0.260893 0.930809 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2483(6) 0.2518(6) 0.8392(3) 0.067(2) Uani 1 1 d . . . . .
C8 C 0.4045(6) 0.2438(6) 0.9137(3) 0.0604(18) Uani 1 1 d . . . . .
C9 C 0.4826(6) 0.2432(5) 0.9593(3) 0.0571(16) Uani 1 1 d . . . . .
C10 C 0.7091(6) 0.2507(6) 1.0830(3) 0.068(2) Uani 1 1 d . . . . .
C11 C 0.8320(6) 0.2490(7) 1.0463(3) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.9279(6) 0.2502(7) 1.0160(3) 0.096(3) Uani 1 1 d . . . . .
C12 C 0.6862(6) 0.2596(7) 1.1569(4) 0.072(2) Uani 1 1 d . . . . .
N2 N 0.6648(6) 0.2640(7) 1.2166(3) 0.092(3) Uani 1 1 d . . . . .
C13 C 0.1871(7) 0.2595(8) 0.7834(4) 0.080(3) Uani 1 1 d . . . . .
C14 C 0.0605(7) 0.2772(9) 0.7954(4) 0.094(3) Uani 1 1 d . . . . .
N3 N -0.0419(6) 0.2900(10) 0.8077(4) 0.136(5) Uani 1 1 d . . . . .
C15 C 0.2539(6) 0.2533(8) 0.7125(4) 0.079(3) Uani 1 1 d . . . . .
N4 N 0.3139(5) 0.2469(7) 0.6590(3) 0.098(3) Uani 1 1 d . . . . .
C16 C 0.2293(7) 0.3510(6) 1.0525(4) 0.078(2) Uani 1 1 d D . . . .
H5 H 0.145501 0.356093 1.043918 0.094 Uiso 1 1 calc R U . A 1
H6 H 0.224307 0.347183 1.104782 0.094 Uiso 1 1 calc R U . A 1
C17 C 0.2955(19) 0.4405(11) 1.0161(8) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H7 H 0.382568 0.431132 1.019422 0.136 Uiso 0.718(3) 1 calc R U P B 1
C18 C 0.2914(16) 0.4722(16) 0.9362(8) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H8 H 0.347267 0.525794 0.918133 0.136 Uiso 0.718(3) 1 calc R U P B 1
H9 H 0.322817 0.420858 0.909485 0.136 Uiso 0.718(3) 1 calc R U P B 1
C19 C 0.1681(17) 0.5006(18) 0.9187(8) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H10 H 0.140322 0.557080 0.940092 0.136 Uiso 0.718(3) 1 calc R U P B 1
H11 H 0.109197 0.450042 0.940826 0.136 Uiso 0.718(3) 1 calc R U P B 1
C20 C 0.1700(13) 0.5206(13) 0.8373(7) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H12 H 0.229636 0.570824 0.815592 0.136 Uiso 0.718(3) 1 calc R U P B 1
H13 H 0.198773 0.463980 0.816302 0.136 Uiso 0.718(3) 1 calc R U P B 1
C21 C 0.0483(12) 0.5495(12) 0.8159(8) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H14 H 0.058754 0.560538 0.763636 0.170 Uiso 0.718(3) 1 calc R U P B 1
H15 H -0.011143 0.499549 0.835673 0.170 Uiso 0.718(3) 1 calc R U P B 1
H16 H 0.019799 0.606668 0.834961 0.170 Uiso 0.718(3) 1 calc R U P B 1
C22 C 0.2484(16) 0.5194(12) 1.0581(7) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H17 H 0.159212 0.522084 1.063953 0.136 Uiso 0.718(3) 1 calc R U P B 1
H18 H 0.281511 0.579327 1.030233 0.136 Uiso 0.718(3) 1 calc R U P B 1
C23 C 0.2825(15) 0.5077(13) 1.1327(7) 0.1134(18) Uani 0.718(3) 1 d D . P B 1
H19 H 0.250020 0.560119 1.157069 0.170 Uiso 0.718(3) 1 calc R U P B 1
H20 H 0.248374 0.449216 1.161042 0.170 Uiso 0.718(3) 1 calc R U P B 1
H21 H 0.370735 0.506489 1.127305 0.170 Uiso 0.718(3) 1 calc R U P B 1
C17A C 0.287(5) 0.438(3) 1.025(2) 0.1134(18) Uani 0.282(3) 1 d D . P B 2
H24 H 0.215826 0.472709 1.047852 0.136 Uiso 0.282(3) 1 calc R U P B 2
C18A C 0.374(3) 0.488(3) 1.0578(15) 0.1134(18) Uani 0.282(3) 1 d D . P B 2
H25 H 0.429888 0.524548 1.017490 0.136 Uiso 0.134(3) 1 calc R U P C 2
H26 H 0.422413 0.440079 1.081319 0.136 Uiso 0.134(3) 1 calc R U P C 2
H25A H 0.454065 0.484197 1.026748 0.136 Uiso 0.149(3) 1 calc R U P D 5
H26A H 0.350259 0.554935 1.050618 0.136 Uiso 0.149(3) 1 calc R U P D 5
C19A C 0.328(6) 0.555(3) 1.112(2) 0.1134(18) Uani 0.134(3) 1 d D . P B 2
H27 H 0.244247 0.571810 1.107376 0.136 Uiso 0.134(3) 1 calc R U P C 2
H28 H 0.377579 0.612224 1.096458 0.136 Uiso 0.134(3) 1 calc R U P C 2
C20A C 0.329(5) 0.522(6) 1.191(2) 0.1134(18) Uani 0.134(3) 1 d D . P B 2
H29 H 0.297305 0.572943 1.217737 0.136 Uiso 0.134(3) 1 calc R U P C 2
H30 H 0.272016 0.468765 1.207828 0.136 Uiso 0.134(3) 1 calc R U P C 2
C21A C 0.450(6) 0.491(6) 1.212(4) 0.1134(18) Uani 0.134(3) 1 d D . P B 2
H31 H 0.438096 0.471922 1.263669 0.170 Uiso 0.134(3) 1 calc R U P C 2
H32 H 0.482297 0.438548 1.187413 0.170 Uiso 0.134(3) 1 calc R U P C 2
H33 H 0.507697 0.543182 1.197365 0.170 Uiso 0.134(3) 1 calc R U P C 2
C22A C 0.280(4) 0.488(4) 0.9503(18) 0.1134(18) Uani 0.282(3) 1 d D . P B 2
H34 H 0.295700 0.555033 0.948030 0.136 Uiso 0.282(3) 1 calc R U P B 2
H35 H 0.344107 0.463433 0.915060 0.136 Uiso 0.282(3) 1 calc R U P B 2
C23A C 0.158(4) 0.477(4) 0.929(3) 0.1134(18) Uani 0.282(3) 1 d D . P B 2
H36 H 0.160054 0.510564 0.880526 0.170 Uiso 0.282(3) 1 calc R U P B 2
H37 H 0.142296 0.410586 0.929685 0.170 Uiso 0.282(3) 1 calc R U P B 2
H38 H 0.093826 0.502306 0.962698 0.170 Uiso 0.282(3) 1 calc R U P B 2
C19B C 0.394(7) 0.468(4) 1.132(2) 0.1134(18) Uani 0.149(3) 1 d D . P B 5
H39 H 0.441942 0.409840 1.135170 0.136 Uiso 0.149(3) 1 calc R U P D 5
H40 H 0.313766 0.452464 1.163069 0.136 Uiso 0.149(3) 1 calc R U P D 5
C20B C 0.453(7) 0.533(4) 1.169(2) 0.1134(18) Uani 0.149(3) 1 d D . P B 5
H41 H 0.518977 0.498323 1.188474 0.136 Uiso 0.149(3) 1 calc R U P D 5
H42 H 0.391992 0.546613 1.211146 0.136 Uiso 0.149(3) 1 calc R U P D 5
C21B C 0.505(7) 0.627(4) 1.129(4) 0.1134(18) Uani 0.149(3) 1 d D . P B 5
H43 H 0.539366 0.659416 1.161480 0.170 Uiso 0.149(3) 1 calc R U P D 5
H44 H 0.568860 0.615943 1.088574 0.170 Uiso 0.149(3) 1 calc R U P D 5
H45 H 0.441011 0.664562 1.111400 0.170 Uiso 0.149(3) 1 calc R U P D 5
C24 C 0.2092(7) 0.1792(7) 1.0828(4) 0.088(2) Uani 1 1 d D . . . .
H46 H 0.242929 0.168653 1.127040 0.106 Uiso 1 1 calc R U . E 1
H47 H 0.125026 0.201194 1.095858 0.106 Uiso 1 1 calc R U . E 1
C25 C 0.205(3) 0.0864(15) 1.0565(17) 0.112(4) Uani 0.376(8) 1 d D U P F 1
H48 H 0.186519 0.092181 1.007372 0.135 Uiso 0.376(8) 1 calc R U P F 1
C26 C 0.322(3) 0.035(3) 1.063(2) 0.191(5) Uani 0.376(8) 1 d D . P F 1
H49 H 0.389093 0.070905 1.029981 0.229 Uiso 0.376(8) 1 calc R U P F 1
H50 H 0.318204 -0.025988 1.047227 0.229 Uiso 0.376(8) 1 calc R U P F 1
C27 C 0.355(3) 0.018(3) 1.138(2) 0.191(5) Uani 0.376(8) 1 d D . P F 1
H51 H 0.329157 0.072863 1.161368 0.229 Uiso 0.376(8) 1 calc R U P F 1
H52 H 0.306204 -0.035767 1.166081 0.229 Uiso 0.376(8) 1 calc R U P F 1
C28 C 0.487(3) -0.002(3) 1.145(2) 0.191(5) Uani 0.376(8) 1 d D . P F 1
H53 H 0.539238 0.045072 1.110606 0.229 Uiso 0.376(8) 1 calc R U P F 1
H54 H 0.509641 -0.063721 1.130481 0.229 Uiso 0.376(8) 1 calc R U P F 1
C29 C 0.517(4) -0.002(3) 1.220(2) 0.191(5) Uani 0.376(8) 1 d D . P F 1
H55 H 0.603004 -0.015112 1.217999 0.286 Uiso 0.376(8) 1 calc R U P F 1
H56 H 0.498094 0.059499 1.234385 0.286 Uiso 0.376(8) 1 calc R U P F 1
H57 H 0.468399 -0.049655 1.254325 0.286 Uiso 0.376(8) 1 calc R U P F 1
C30 C 0.107(3) 0.036(2) 1.115(3) 0.191(5) Uani 0.376(8) 1 d D . P F 1
H58 H 0.030782 0.072169 1.115710 0.229 Uiso 0.376(8) 1 calc R U P F 1
H59 H 0.130516 0.034356 1.161718 0.229 Uiso 0.376(8) 1 calc R U P F 1
C31 C 0.085(4) -0.063(2) 1.103(3) 0.191(5) Uani 0.376(8) 1 d D . P F 1
H60 H 0.020770 -0.092336 1.141789 0.286 Uiso 0.376(8) 1 calc R U P F 1
H61 H 0.059443 -0.061645 1.057058 0.286 Uiso 0.376(8) 1 calc R U P F 1
H62 H 0.159191 -0.099464 1.103072 0.286 Uiso 0.376(8) 1 calc R U P F 1
C25A C 0.2327(18) 0.0812(14) 1.0728(9) 0.112(4) Uani 0.624(8) 1 d D U P F 2
H65 H 0.228201 0.081606 1.021462 0.135 Uiso 0.624(8) 1 calc R U P F 2
C26A C 0.1400(17) 0.0066(17) 1.113(2) 0.191(5) Uani 0.624(8) 1 d D . P F 2
H66 H 0.139749 -0.000648 1.164589 0.229 Uiso 0.624(8) 1 calc R U P F 2
H67 H 0.163544 -0.053892 1.096297 0.229 Uiso 0.624(8) 1 calc R U P F 2
C27A C 0.0121(16) 0.0323(17) 1.0997(17) 0.191(5) Uani 0.624(8) 1 d D . P F 2
H68 H -0.007471 0.094385 1.114089 0.229 Uiso 0.624(8) 1 calc R U P F 2
H69 H 0.014889 0.039113 1.047463 0.229 Uiso 0.624(8) 1 calc R U P F 2
C28A C -0.0930(17) -0.0334(16) 1.1369(17) 0.191(5) Uani 0.624(8) 1 d D . P F 2
H70 H -0.086840 -0.049582 1.187883 0.229 Uiso 0.624(8) 1 calc R U P F 2
H71 H -0.081256 -0.091756 1.115736 0.229 Uiso 0.624(8) 1 calc R U P F 2
C29A C -0.2219(18) 0.0007(17) 1.1341(17) 0.191(5) Uani 0.624(8) 1 d D . P F 2
H72 H -0.279760 -0.047998 1.159897 0.286 Uiso 0.624(8) 1 calc R U P F 2
H73 H -0.237089 0.057090 1.156622 0.286 Uiso 0.624(8) 1 calc R U P F 2
H74 H -0.231480 0.014722 1.084144 0.286 Uiso 0.624(8) 1 calc R U P F 2
C30A C 0.3570(18) 0.042(2) 1.0772(16) 0.191(5) Uani 0.624(8) 1 d D . P F 2
H75 H 0.417881 0.082125 1.042141 0.229 Uiso 0.624(8) 1 calc R U P F 2
H76 H 0.362343 -0.020860 1.063545 0.229 Uiso 0.624(8) 1 calc R U P F 2
C31A C 0.388(3) 0.037(2) 1.1517(17) 0.191(5) Uani 0.624(8) 1 d D . P F 2
H77 H 0.469226 0.011059 1.150958 0.286 Uiso 0.624(8) 1 calc R U P F 2
H78 H 0.384688 0.099242 1.165143 0.286 Uiso 0.624(8) 1 calc R U P F 2
H79 H 0.329101 -0.003832 1.186565 0.286 Uiso 0.624(8) 1 calc R U P F 2
S3 S 0.57423(14) 0.23781(15) 0.63802(8) 0.0625(5) Uani 1 1 d . . . . .
S4 S 0.34245(14) 0.25344(15) 0.50503(7) 0.0631(5) Uani 1 1 d . . . . .
C32 C 0.7335(6) 0.2340(6) 0.6224(4) 0.066(2) Uani 1 1 d . . . . .
C33 C 0.7832(6) 0.2388(6) 0.5477(4) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.867570 0.237100 0.528852 0.084 Uiso 1 1 calc R U . . .
C34 C 0.6985(6) 0.2460(6) 0.5065(3) 0.0616(18) Uani 1 1 d . . . . .
C35 C 0.6993(6) 0.2548(6) 0.4275(3) 0.069(2) Uani 1 1 d D . . . .
C36 C 0.5644(5) 0.2556(6) 0.4284(3) 0.0592(17) Uani 1 1 d . . . . .
C37 C 0.4944(6) 0.2586(6) 0.3796(3) 0.0605(17) Uani 1 1 d . . . . .
H4 H 0.524633 0.260871 0.329771 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3678(6) 0.2578(6) 0.4114(3) 0.0595(17) Uani 1 1 d . . . . .
C39 C 0.4978(5) 0.2514(5) 0.5020(3) 0.0555(16) Uani 1 1 d . . . . .
C40 C 0.5764(6) 0.2462(5) 0.5471(3) 0.0570(16) Uani 1 1 d . . . . .
C41 C 0.7936(6) 0.2239(7) 0.6769(4) 0.076(2) Uani 1 1 d . . . . .
C42 C 0.7292(6) 0.2217(7) 0.7496(4) 0.073(2) Uani 1 1 d . . . . .
N5 N 0.6710(5) 0.2209(6) 0.8044(3) 0.080(2) Uani 1 1 d . . . . .
C43 C 0.9235(7) 0.2175(10) 0.6626(4) 0.110(4) Uani 1 1 d . . . . .
N6 N 1.0247(7) 0.2056(11) 0.6511(5) 0.156(6) Uani 1 1 d . . . . .
C44 C 0.2730(6) 0.2617(6) 0.3759(3) 0.067(2) Uani 1 1 d . . . . .
C45 C 0.2957(6) 0.2643(7) 0.2995(4) 0.071(2) Uani 1 1 d . . . . .
N7 N 0.3133(6) 0.2673(6) 0.2395(3) 0.083(2) Uani 1 1 d . . . . .
C46 C 0.1493(7) 0.2589(8) 0.4133(4) 0.083(3) Uani 1 1 d . . . . .
N8 N 0.0539(6) 0.2557(8) 0.4440(4) 0.112(4) Uani 1 1 d . . . . .
C47 C 0.7636(7) 0.1722(8) 0.3928(4) 0.093(3) Uani 1 1 d D . . . .
H80 H 0.776873 0.190295 0.340201 0.111 Uiso 1 1 calc R U . G 1
H81 H 0.844301 0.164924 0.405906 0.111 Uiso 1 1 calc R U . G 1
C48 C 0.702(3) 0.0764(14) 0.4114(13) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H82 H 0.620945 0.083984 0.396975 0.195 Uiso 0.468(3) 1 calc R U P H 1
C49 C 0.680(3) 0.029(4) 0.4893(12) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H83 H 0.627535 -0.026348 0.494081 0.195 Uiso 0.468(3) 1 calc R U P H 1
H84 H 0.634343 0.072567 0.519623 0.195 Uiso 0.468(3) 1 calc R U P H 1
C50 C 0.795(3) -0.002(3) 0.5188(12) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H85 H 0.858597 0.045854 0.501668 0.195 Uiso 0.468(3) 1 calc R U P H 1
H86 H 0.825747 -0.061090 0.501758 0.195 Uiso 0.468(3) 1 calc R U P H 1
C51 C 0.762(3) -0.018(3) 0.6018(12) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H87 H 0.713407 0.036363 0.616420 0.195 Uiso 0.468(3) 1 calc R U P H 1
H88 H 0.709380 -0.073352 0.617202 0.195 Uiso 0.468(3) 1 calc R U P H 1
C52 C 0.864(3) -0.030(2) 0.6438(14) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H89 H 0.830056 -0.039124 0.695186 0.243 Uiso 0.468(3) 1 calc R U P H 1
H90 H 0.912159 -0.085078 0.631941 0.243 Uiso 0.468(3) 1 calc R U P H 1
H91 H 0.916207 0.025197 0.631155 0.243 Uiso 0.468(3) 1 calc R U P H 1
C53 C 0.771(3) 0.003(2) 0.3711(13) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H92 H 0.857416 0.006628 0.373040 0.195 Uiso 0.468(3) 1 calc R U P H 1
H93 H 0.741179 -0.059892 0.395831 0.195 Uiso 0.468(3) 1 calc R U P H 1
C54 C 0.758(4) 0.012(3) 0.2934(13) 0.162(4) Uani 0.468(3) 1 d D . P H 1
H94 H 0.804394 -0.037209 0.270859 0.243 Uiso 0.468(3) 1 calc R U P H 1
H95 H 0.672567 0.006537 0.290940 0.243 Uiso 0.468(3) 1 calc R U P H 1
H96 H 0.788933 0.073131 0.268125 0.243 Uiso 0.468(3) 1 calc R U P H 1
C48A C 0.732(3) 0.084(2) 0.4202(17) 0.162(4) Uani 0.532(3) 1 d D . P H 2
H99 H 0.727094 0.088774 0.471885 0.195 Uiso 0.259(3) 1 calc R U P I 2
H99A H 0.814422 0.056198 0.408505 0.195 Uiso 0.273(3) 1 calc R U P J 5
C49A C 0.835(3) 0.012(3) 0.413(3) 0.162(4) Uani 0.259(3) 1 d D . P H 2
H100 H 0.826063 -0.029282 0.459123 0.195 Uiso 0.259(3) 1 calc R U P I 2
H101 H 0.819979 -0.026134 0.377104 0.195 Uiso 0.259(3) 1 calc R U P I 2
C50A C 0.967(3) 0.043(4) 0.3913(19) 0.162(4) Uani 0.259(3) 1 d D . P H 2
H102 H 1.014401 -0.002423 0.418157 0.195 Uiso 0.259(3) 1 calc R U P I 2
H103 H 0.972927 0.103696 0.408306 0.195 Uiso 0.259(3) 1 calc R U P I 2
C51A C 1.029(5) 0.055(3) 0.312(2) 0.162(4) Uani 0.259(3) 1 d D . P H 2
H104 H 1.073133 0.115170 0.301348 0.195 Uiso 0.259(3) 1 calc R U P I 2
H105 H 0.964197 0.061508 0.283730 0.195 Uiso 0.259(3) 1 calc R U P I 2
C52A C 1.117(5) -0.019(4) 0.284(2) 0.162(4) Uani 0.259(3) 1 d D . P H 2
H106 H 1.148149 -0.000551 0.232868 0.243 Uiso 0.259(3) 1 calc R U P I 2
H107 H 1.184640 -0.025097 0.309766 0.243 Uiso 0.259(3) 1 calc R U P I 2
H108 H 1.075012 -0.079100 0.292036 0.243 Uiso 0.259(3) 1 calc R U P I 2
C53A C 0.616(3) 0.029(3) 0.428(2) 0.162(4) Uani 0.259(3) 1 d D . P H 2
H109 H 0.553106 0.054809 0.463625 0.195 Uiso 0.259(3) 1 calc R U P I 2
H110 H 0.630089 -0.036224 0.447940 0.195 Uiso 0.259(3) 1 calc R U P I 2
C54A C 0.568(5) 0.031(4) 0.359(3) 0.162(4) Uani 0.259(3) 1 d D . P H 2
H111 H 0.493118 -0.006230 0.369904 0.243 Uiso 0.259(3) 1 calc R U P I 2
H112 H 0.551065 0.094991 0.340032 0.243 Uiso 0.259(3) 1 calc R U P I 2
H113 H 0.628235 0.003738 0.324309 0.243 Uiso 0.259(3) 1 calc R U P I 2
C49B C 0.692(6) 0.023(6) 0.4939(18) 0.162(4) Uani 0.273(3) 1 d D . P H 5
H117 H 0.621192 0.053673 0.520071 0.195 Uiso 0.273(3) 1 calc R U P J 5
H118 H 0.663076 -0.037363 0.485318 0.195 Uiso 0.273(3) 1 calc R U P J 5
C50B C 0.782(5) 0.001(5) 0.544(2) 0.162(4) Uani 0.273(3) 1 d D . P H 5
H119 H 0.843009 0.052253 0.529320 0.195 Uiso 0.273(3) 1 calc R U P J 5
H120 H 0.824733 -0.055884 0.530928 0.195 Uiso 0.273(3) 1 calc R U P J 5
C51B C 0.752(5) -0.012(5) 0.626(2) 0.162(4) Uani 0.273(3) 1 d D . P H 5
H121 H 0.810546 0.026392 0.640208 0.195 Uiso 0.273(3) 1 calc R U P J 5
H122 H 0.771710 -0.077899 0.641413 0.195 Uiso 0.273(3) 1 calc R U P J 5
C52B C 0.629(5) 0.005(4) 0.672(2) 0.162(4) Uani 0.273(3) 1 d D . P H 5
H123 H 0.634447 -0.008934 0.722587 0.243 Uiso 0.273(3) 1 calc R U P J 5
H124 H 0.606790 0.071039 0.660836 0.243 Uiso 0.273(3) 1 calc R U P J 5
H125 H 0.567528 -0.034399 0.662054 0.243 Uiso 0.273(3) 1 calc R U P J 5
C53B C 0.679(5) 0.044(4) 0.3643(19) 0.162(4) Uani 0.273(3) 1 d D . P H 5
H126 H 0.592453 0.062974 0.374510 0.195 Uiso 0.273(3) 1 calc R U P J 5
H127 H 0.678850 -0.023703 0.380087 0.195 Uiso 0.273(3) 1 calc R U P J 5
C54B C 0.709(7) 0.054(4) 0.2824(19) 0.162(4) Uani 0.273(3) 1 d D . P H 5
H128 H 0.651470 0.016601 0.266028 0.243 Uiso 0.273(3) 1 calc R U P J 5
H129 H 0.703310 0.119329 0.261554 0.243 Uiso 0.273(3) 1 calc R U P J 5
H130 H 0.791171 0.031184 0.267225 0.243 Uiso 0.273(3) 1 calc R U P J 5
C55 C 0.7619(8) 0.3439(8) 0.3854(4) 0.093(3) Uani 1 1 d D . . . .
H131 H 0.743592 0.351244 0.336681 0.112 Uiso 1 1 calc R U . K 1
H132 H 0.850138 0.333726 0.380324 0.112 Uiso 1 1 calc R U . K 1
C56 C 0.734(2) 0.4371(15) 0.4132(19) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H133 H 0.737377 0.427665 0.465245 0.209 Uiso 0.557(8) 1 calc R U P L 1
C57 C 0.839(2) 0.502(2) 0.3722(16) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H134 H 0.844351 0.502641 0.320261 0.209 Uiso 0.557(8) 1 calc R U P L 1
H135 H 0.819068 0.566325 0.381992 0.209 Uiso 0.557(8) 1 calc R U P L 1
C58 C 0.9646(19) 0.4785(19) 0.3890(18) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H136 H 0.952488 0.455865 0.441103 0.209 Uiso 0.557(8) 1 calc R U P L 1
H137 H 0.994573 0.424875 0.364569 0.209 Uiso 0.557(8) 1 calc R U P L 1
C59 C 1.066(2) 0.5492(18) 0.3718(17) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H138 H 1.036288 0.604752 0.393776 0.209 Uiso 0.557(8) 1 calc R U P L 1
H139 H 1.083948 0.568840 0.319248 0.209 Uiso 0.557(8) 1 calc R U P L 1
C60 C 1.188(2) 0.520(2) 0.3951(17) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H140 H 1.244851 0.572862 0.380389 0.261 Uiso 0.557(8) 1 calc R U P L 1
H141 H 1.173895 0.503161 0.447254 0.261 Uiso 0.557(8) 1 calc R U P L 1
H142 H 1.221795 0.467068 0.372351 0.261 Uiso 0.557(8) 1 calc R U P L 1
C61 C 0.618(2) 0.490(2) 0.4034(16) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H143 H 0.622165 0.552251 0.417370 0.209 Uiso 0.557(8) 1 calc R U P L 1
H144 H 0.548635 0.456005 0.435732 0.209 Uiso 0.557(8) 1 calc R U P L 1
C62 C 0.598(3) 0.501(3) 0.3268(16) 0.174(4) Uani 0.557(8) 1 d D . P L 1
H145 H 0.523130 0.534862 0.323337 0.261 Uiso 0.557(8) 1 calc R U P L 1
H146 H 0.666310 0.535157 0.294677 0.261 Uiso 0.557(8) 1 calc R U P L 1
H147 H 0.592766 0.438894 0.313041 0.261 Uiso 0.557(8) 1 calc R U P L 1
C56A C 0.737(3) 0.420(2) 0.410(3) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H150 H 0.737807 0.396437 0.461178 0.209 Uiso 0.443(8) 1 calc R U P L 2
C57A C 0.608(3) 0.456(3) 0.4188(19) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H151 H 0.599319 0.503049 0.451645 0.209 Uiso 0.443(8) 1 calc R U P L 2
H152 H 0.552702 0.403687 0.442597 0.209 Uiso 0.443(8) 1 calc R U P L 2
C58A C 0.564(3) 0.500(4) 0.3508(18) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H153 H 0.586428 0.458710 0.314051 0.209 Uiso 0.443(8) 1 calc R U P L 2
H154 H 0.607006 0.560215 0.332131 0.209 Uiso 0.443(8) 1 calc R U P L 2
C59A C 0.426(3) 0.518(3) 0.3623(16) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H155 H 0.383376 0.464978 0.395679 0.209 Uiso 0.443(8) 1 calc R U P L 2
H156 H 0.407259 0.574914 0.384627 0.209 Uiso 0.443(8) 1 calc R U P L 2
C60A C 0.378(3) 0.529(3) 0.2917(18) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H157 H 0.290799 0.540397 0.301650 0.261 Uiso 0.443(8) 1 calc R U P L 2
H158 H 0.418715 0.582537 0.258790 0.261 Uiso 0.443(8) 1 calc R U P L 2
H159 H 0.394830 0.472595 0.269842 0.261 Uiso 0.443(8) 1 calc R U P L 2
C61A C 0.813(3) 0.508(3) 0.4011(17) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H160 H 0.764172 0.564049 0.390939 0.209 Uiso 0.443(8) 1 calc R U P L 2
H161 H 0.882986 0.507799 0.360771 0.209 Uiso 0.443(8) 1 calc R U P L 2
C62A C 0.858(4) 0.509(3) 0.4712(19) 0.174(4) Uani 0.443(8) 1 d D . P L 2
H162 H 0.907566 0.564380 0.467071 0.261 Uiso 0.443(8) 1 calc R U P L 2
H163 H 0.788683 0.508843 0.510710 0.261 Uiso 0.443(8) 1 calc R U P L 2
H164 H 0.907052 0.452804 0.480654 0.261 Uiso 0.443(8) 1 calc R U P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.752(6) . ?
S1 C1 1.762(6) . ?
S2 C8 1.732(6) . ?
S2 C7 1.771(7) . ?
C1 C10 1.375(10) . ?
C1 C2 1.432(9) . ?
C2 C3 1.333(9) . ?
C2 H1 0.9500 . ?
C3 C9 1.434(9) . ?
C3 C4 1.528(9) . ?
C4 C5 1.512(9) . ?
C4 C24 1.540(10) . ?
C4 C16 1.554(10) . ?
C5 C6 1.331(10) . ?
C5 C8 1.449(9) . ?
C6 C7 1.428(9) . ?
C6 H2 0.9500 . ?
C7 C13 1.376(10) . ?
C8 C9 1.359(9) . ?
C10 C12 1.422(10) . ?
C10 C11 1.428(10) . ?
C11 N1 1.122(9) . ?
C12 N2 1.139(10) . ?
C13 C14 1.423(11) . ?
C13 C15 1.439(10) . ?
C14 N3 1.149(11) . ?
C15 N4 1.132(9) . ?
C16 C17A 1.41(4) . ?
C16 C17 1.518(16) . ?
C16 H5 0.9900 . ?
C16 H6 0.9900 . ?
C17 C22 1.528(12) . ?
C17 C18 1.547(11) . ?
C17 H7 1.0000 . ?
C18 C19 1.525(11) . ?
C18 H8 0.9900 . ?
C18 H9 0.9900 . ?
C19 C20 1.548(11) . ?
C19 H10 0.9900 . ?
C19 H11 0.9900 . ?
C20 C21 1.538(11) . ?
C20 H12 0.9900 . ?
C20 H13 0.9900 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C21 H16 0.9800 . ?
C22 C23 1.543(11) . ?
C22 H17 0.9900 . ?
C22 H18 0.9900 . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C23 H21 0.9800 . ?
C17A C18A 1.520(13) . ?
C17A C22A 1.529(13) . ?
C17A H24 1.0000 . ?
C18A C19B 1.486(19) . ?
C18A C19A 1.525(13) . ?
C18A H25 0.9900 . ?
C18A H26 0.9900 . ?
C18A H25A 0.9900 . ?
C18A H26A 0.9900 . ?
C19A C20A 1.535(13) . ?
C19A H27 0.9900 . ?
C19A H28 0.9900 . ?
C20A C21A 1.530(13) . ?
C20A H29 0.9900 . ?
C20A H30 0.9900 . ?
C21A H31 0.9800 . ?
C21A H32 0.9800 . ?
C21A H33 0.9800 . ?
C22A C23A 1.527(13) . ?
C22A H34 0.9900 . ?
C22A H35 0.9900 . ?
C23A H36 0.9800 . ?
C23A H37 0.9800 . ?
C23A H38 0.9800 . ?
C19B C20B 1.504(19) . ?
C19B H39 0.9900 . ?
C19B H40 0.9900 . ?
C20B C21B 1.53(2) . ?
C20B H41 0.9900 . ?
C20B H42 0.9900 . ?
C21B H43 0.9800 . ?
C21B H44 0.9800 . ?
C21B H45 0.9800 . ?
C24 C25A 1.47(2) . ?
C24 C25 1.515(19) . ?
C24 H46 0.9900 . ?
C24 H47 0.9900 . ?
C25 C26 1.515(13) . ?
C25 C30 1.523(13) . ?
C25 H48 1.0000 . ?
C26 C27 1.536(13) . ?
C26 H49 0.9900 . ?
C26 H50 0.9900 . ?
C27 C28 1.534(13) . ?
C27 H51 0.9900 . ?
C27 H52 0.9900 . ?
C28 C29 1.542(13) . ?
C28 H53 0.9900 . ?
C28 H54 0.9900 . ?
C29 H55 0.9800 . ?
C29 H56 0.9800 . ?
C29 H57 0.9800 . ?
C30 C31 1.531(13) . ?
C30 H58 0.9900 . ?
C30 H59 0.9900 . ?
C31 H60 0.9800 . ?
C31 H61 0.9800 . ?
C31 H62 0.9800 . ?
C25A C30A 1.509(12) . ?
C25A C26A 1.531(12) . ?
C25A H65 1.0000 . ?
C26A C27A 1.538(12) . ?
C26A H66 0.9900 . ?
C26A H67 0.9900 . ?
C27A C28A 1.531(12) . ?
C27A H68 0.9900 . ?
C27A H69 0.9900 . ?
C28A C29A 1.532(12) . ?
C28A H70 0.9900 . ?
C28A H71 0.9900 . ?
C29A H72 0.9800 . ?
C29A H73 0.9800 . ?
C29A H74 0.9800 . ?
C30A C31A 1.531(12) . ?
C30A H75 0.9900 . ?
C30A H76 0.9900 . ?
C31A H77 0.9800 . ?
C31A H78 0.9800 . ?
C31A H79 0.9800 . ?
S3 C40 1.733(6) . ?
S3 C32 1.763(7) . ?
S4 C39 1.740(6) . ?
S4 C38 1.761(6) . ?
C32 C41 1.344(10) . ?
C32 C33 1.431(9) . ?
C33 C34 1.349(10) . ?
C33 H3 0.9500 . ?
C34 C40 1.444(9) . ?
C34 C35 1.508(8) . ?
C35 C36 1.517(9) . ?
C35 C55 1.526(11) . ?
C35 C47 1.554(10) . ?
C36 C37 1.336(9) . ?
C36 C39 1.462(8) . ?
C37 C38 1.438(9) . ?
C37 H4 0.9500 . ?
C38 C44 1.373(9) . ?
C39 C40 1.352(9) . ?
C41 C43 1.440(10) . ?
C41 C42 1.442(10) . ?
C42 N5 1.128(9) . ?
C43 N6 1.132(11) . ?
C44 C46 1.437(10) . ?
C44 C45 1.439(9) . ?
C45 N7 1.128(9) . ?
C46 N8 1.119(10) . ?
C47 C48A 1.34(3) . ?
C47 C48 1.535(19) . ?
C47 H80 0.9900 . ?
C47 H81 0.9900 . ?
C48 C53 1.527(13) . ?
C48 C49 1.527(12) . ?
C48 H82 1.0000 . ?
C49 C50 1.548(12) . ?
C49 H83 0.9900 . ?
C49 H84 0.9900 . ?
C50 C51 1.551(12) . ?
C50 H85 0.9900 . ?
C50 H86 0.9900 . ?
C51 C52 1.523(12) . ?
C51 H87 0.9900 . ?
C51 H88 0.9900 . ?
C52 H89 0.9800 . ?
C52 H90 0.9800 . ?
C52 H91 0.9800 . ?
C53 C54 1.518(12) . ?
C53 H92 0.9900 . ?
C53 H93 0.9900 . ?
C54 H94 0.9800 . ?
C54 H95 0.9800 . ?
C54 H96 0.9800 . ?
C48A C53A 1.514(13) . ?
C48A C53B 1.521(19) . ?
C48A C49A 1.533(13) . ?
C48A C49B 1.54(2) . ?
C48A H99 1.0000 . ?
C48A H99A 1.0000 . ?
C49A C50A 1.525(13) . ?
C49A H100 0.9900 . ?
C49A H101 0.9900 . ?
C50A C51A 1.532(13) . ?
C50A H102 0.9900 . ?
C50A H103 0.9900 . ?
C51A C52A 1.535(13) . ?
C51A H104 0.9900 . ?
C51A H105 0.9900 . ?
C52A H106 0.9800 . ?
C52A H107 0.9800 . ?
C52A H108 0.9800 . ?
C53A C54A 1.526(13) . ?
C53A H109 0.9900 . ?
C53A H110 0.9900 . ?
C54A H111 0.9800 . ?
C54A H112 0.9800 . ?
C54A H113 0.9800 . ?
C49B C50B 1.527(13) . ?
C49B H117 0.9900 . ?
C49B H118 0.9900 . ?
C50B C51B 1.528(12) . ?
C50B H119 0.9900 . ?
C50B H120 0.9900 . ?
C51B C52B 1.529(13) . ?
C51B H121 0.9900 . ?
C51B H122 0.9900 . ?
C52B H123 0.9800 . ?
C52B H124 0.9800 . ?
C52B H125 0.9800 . ?
C53B C54B 1.534(13) . ?
C53B H126 0.9900 . ?
C53B H127 0.9900 . ?
C54B H128 0.9800 . ?
C54B H129 0.9800 . ?
C54B H130 0.9800 . ?
C55 C56A 1.26(3) . ?
C55 C56 1.533(18) . ?
C55 H131 0.9900 . ?
C55 H132 0.9900 . ?
C56 C61 1.519(12) . ?
C56 C57 1.549(12) . ?
C56 H133 1.0000 . ?
C57 C58 1.528(12) . ?
C57 H134 0.9900 . ?
C57 H135 0.9900 . ?
C58 C59 1.514(12) . ?
C58 H136 0.9900 . ?
C58 H137 0.9900 . ?
C59 C60 1.551(12) . ?
C59 H138 0.9900 . ?
C59 H139 0.9900 . ?
C60 H140 0.9800 . ?
C60 H141 0.9800 . ?
C60 H142 0.9800 . ?
C61 C62 1.521(12) . ?
C61 H143 0.9900 . ?
C61 H144 0.9900 . ?
C62 H145 0.9800 . ?
C62 H146 0.9800 . ?
C62 H147 0.9800 . ?
C56A C57A 1.521(13) . ?
C56A C61A 1.533(13) . ?
C56A H150 1.0000 . ?
C57A C58A 1.531(12) . ?
C57A H151 0.9900 . ?
C57A H152 0.9900 . ?
C58A C59A 1.552(13) . ?
C58A H153 0.9900 . ?
C58A H154 0.9900 . ?
C59A C60A 1.542(12) . ?
C59A H155 0.9900 . ?
C59A H156 0.9900 . ?
C60A H157 0.9800 . ?
C60A H158 0.9800 . ?
C60A H159 0.9800 . ?
C61A C62A 1.535(13) . ?
C61A H160 0.9900 . ?
C61A H161 0.9900 . ?
C62A H162 0.9800 . ?
C62A H163 0.9800 . ?
C62A H164 0.9800 . ?

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
C9 S1 C1 90.0(3) . . ?
C8 S2 C7 89.8(3) . . ?
C10 C1 C2 126.7(6) . . ?
C10 C1 S1 121.6(5) . . ?
C2 C1 S1 111.6(4) . . ?
C3 C2 C1 112.7(6) . . ?
C3 C2 H1 123.6 . . ?
C1 C2 H1 123.6 . . ?
C2 C3 C9 114.6(6) . . ?
C2 C3 C4 135.9(6) . . ?
C9 C3 C4 109.5(5) . . ?
C5 C4 C3 100.7(5) . . ?
C5 C4 C24 114.1(6) . . ?
C3 C4 C24 113.2(7) . . ?
C5 C4 C16 111.3(6) . . ?
C3 C4 C16 111.3(6) . . ?
C24 C4 C16 106.4(7) . . ?
C6 C5 C8 114.3(6) . . ?
C6 C5 C4 135.7(6) . . ?
C8 C5 C4 110.0(6) . . ?
C5 C6 C7 112.4(6) . . ?
C5 C6 H2 123.8 . . ?
C7 C6 H2 123.8 . . ?
C13 C7 C6 127.0(6) . . ?
C13 C7 S2 120.9(5) . . ?
C6 C7 S2 112.1(5) . . ?
C9 C8 C5 109.3(6) . . ?
C9 C8 S2 139.3(5) . . ?
C5 C8 S2 111.4(5) . . ?
C8 C9 C3 110.5(6) . . ?
C8 C9 S1 138.5(5) . . ?
C3 C9 S1 110.9(5) . . ?
C1 C10 C12 120.1(6) . . ?
C1 C10 C11 121.6(6) . . ?
C12 C10 C11 118.1(6) . . ?
N1 C11 C10 177.7(11) . . ?
N2 C12 C10 177.4(10) . . ?
C7 C13 C14 120.3(7) . . ?
C7 C13 C15 119.0(7) . . ?
C14 C13 C15 120.7(7) . . ?
N3 C14 C13 177.4(11) . . ?
N4 C15 C13 174.9(8) . . ?
C17A C16 C4 123(2) . . ?
C17 C16 C4 117.8(9) . . ?
C17 C16 H5 107.8 . . ?
C4 C16 H5 107.8 . . ?
C17 C16 H6 107.8 . . ?
C4 C16 H6 107.8 . . ?
H5 C16 H6 107.2 . . ?
C16 C17 C22 109.1(14) . . ?
C16 C17 C18 117.2(13) . . ?
C22 C17 C18 108.8(12) . . ?
C16 C17 H7 107.1 . . ?
C22 C17 H7 107.1 . . ?
C18 C17 H7 107.1 . . ?
C19 C18 C17 116.7(12) . . ?
C19 C18 H8 108.1 . . ?
C17 C18 H8 108.1 . . ?
C19 C18 H9 108.1 . . ?
C17 C18 H9 108.1 . . ?
H8 C18 H9 107.3 . . ?
C18 C19 C20 113.0(13) . . ?
C18 C19 H10 109.0 . . ?
C20 C19 H10 109.0 . . ?
C18 C19 H11 109.0 . . ?
C20 C19 H11 109.0 . . ?
H10 C19 H11 107.8 . . ?
C21 C20 C19 115.6(12) . . ?
C21 C20 H12 108.4 . . ?
C19 C20 H12 108.4 . . ?
C21 C20 H13 108.4 . . ?
C19 C20 H13 108.4 . . ?
H12 C20 H13 107.4 . . ?
C20 C21 H14 109.5 . . ?
C20 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C20 C21 H16 109.5 . . ?
H14 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C17 C22 C23 113.1(12) . . ?
C17 C22 H17 109.0 . . ?
C23 C22 H17 109.0 . . ?
C17 C22 H18 109.0 . . ?
C23 C22 H18 109.0 . . ?
H17 C22 H18 107.8 . . ?
C22 C23 H19 109.5 . . ?
C22 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C22 C23 H21 109.5 . . ?
H19 C23 H21 109.5 . . ?
H20 C23 H21 109.5 . . ?
C16 C17A C18A 128(2) . . ?
C16 C17A C22A 121(2) . . ?
C18A C17A C22A 110.5(19) . . ?
C16 C17A H24 92.1 . . ?
C18A C17A H24 92.1 . . ?
C22A C17A H24 92.1 . . ?
C19B C18A C17A 127(2) . . ?
C17A C18A C19A 122(2) . . ?
C17A C18A H25 106.9 . . ?
C19A C18A H25 106.9 . . ?
C17A C18A H26 106.9 . . ?
C19A C18A H26 106.9 . . ?
H25 C18A H26 106.7 . . ?
C19B C18A H25A 105.7 . . ?
C17A C18A H25A 105.7 . . ?
C19B C18A H26A 105.7 . . ?
C17A C18A H26A 105.7 . . ?
H25A C18A H26A 106.1 . . ?
C18A C19A C20A 119(2) . . ?
C18A C19A H27 107.6 . . ?
C20A C19A H27 107.6 . . ?
C18A C19A H28 107.6 . . ?
C20A C19A H28 107.6 . . ?
H27 C19A H28 107.0 . . ?
C21A C20A C19A 118(2) . . ?
C21A C20A H29 107.8 . . ?
C19A C20A H29 107.8 . . ?
C21A C20A H30 107.8 . . ?
C19A C20A H30 107.8 . . ?
H29 C20A H30 107.2 . . ?
C20A C21A H31 109.5 . . ?
C20A C21A H32 109.5 . . ?
H31 C21A H32 109.5 . . ?
C20A C21A H33 109.5 . . ?
H31 C21A H33 109.5 . . ?
H32 C21A H33 109.5 . . ?
C23A C22A C17A 114(2) . . ?
C23A C22A H34 108.7 . . ?
C17A C22A H34 108.7 . . ?
C23A C22A H35 108.7 . . ?
C17A C22A H35 108.7 . . ?
H34 C22A H35 107.6 . . ?
C22A C23A H36 109.5 . . ?
C22A C23A H37 109.5 . . ?
H36 C23A H37 109.5 . . ?
C22A C23A H38 109.5 . . ?
H36 C23A H38 109.5 . . ?
H37 C23A H38 109.5 . . ?
C18A C19B C20B 125(2) . . ?
C18A C19B H39 106.0 . . ?
C20B C19B H39 106.0 . . ?
C18A C19B H40 106.0 . . ?
C20B C19B H40 106.0 . . ?
H39 C19B H40 106.3 . . ?
C19B C20B C21B 121(2) . . ?
C19B C20B H41 107.1 . . ?
C21B C20B H41 107.1 . . ?
C19B C20B H42 107.1 . . ?
C21B C20B H42 107.1 . . ?
H41 C20B H42 106.8 . . ?
C20B C21B H43 109.5 . . ?
C20B C21B H44 109.5 . . ?
H43 C21B H44 109.5 . . ?
C20B C21B H45 109.5 . . ?
H43 C21B H45 109.5 . . ?
H44 C21B H45 109.5 . . ?
C25A C24 C4 119.7(10) . . ?
C25 C24 C4 116.5(15) . . ?
C25 C24 H46 108.2 . . ?
C4 C24 H46 108.2 . . ?
C25 C24 H47 108.2 . . ?
C4 C24 H47 108.2 . . ?
H46 C24 H47 107.3 . . ?
C26 C25 C24 108(3) . . ?
C26 C25 C30 106.6(18) . . ?
C24 C25 C30 101(2) . . ?
C26 C25 H48 113.4 . . ?
C24 C25 H48 113.4 . . ?
C30 C25 H48 113.4 . . ?
C25 C26 C27 117(2) . . ?
C25 C26 H49 108.0 . . ?
C27 C26 H49 108.0 . . ?
C25 C26 H50 108.0 . . ?
C27 C26 H50 108.0 . . ?
H49 C26 H50 107.2 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H51 107.4 . . ?
C26 C27 H51 107.4 . . ?
C28 C27 H52 107.4 . . ?
C26 C27 H52 107.4 . . ?
H51 C27 H52 106.9 . . ?
C27 C28 C29 116(2) . . ?
C27 C28 H53 108.2 . . ?
C29 C28 H53 108.2 . . ?
C27 C28 H54 108.2 . . ?
C29 C28 H54 108.2 . . ?
H53 C28 H54 107.3 . . ?
C28 C29 H55 109.5 . . ?
C28 C29 H56 109.5 . . ?
H55 C29 H56 109.5 . . ?
C28 C29 H57 109.5 . . ?
H55 C29 H57 109.5 . . ?
H56 C29 H57 109.5 . . ?
C25 C30 C31 113(2) . . ?
C25 C30 H58 109.1 . . ?
C31 C30 H58 109.1 . . ?
C25 C30 H59 109.1 . . ?
C31 C30 H59 109.1 . . ?
H58 C30 H59 107.8 . . ?
C30 C31 H60 109.5 . . ?
C30 C31 H61 109.5 . . ?
H60 C31 H61 109.5 . . ?
C30 C31 H62 109.5 . . ?
H60 C31 H62 109.5 . . ?
H61 C31 H62 109.5 . . ?
C24 C25A C30A 118.1(16) . . ?
C24 C25A C26A 118.9(18) . . ?
C30A C25A C26A 107.7(14) . . ?
C24 C25A H65 103.2 . . ?
C30A C25A H65 103.2 . . ?
C26A C25A H65 103.2 . . ?
C25A C26A C27A 111.5(14) . . ?
C25A C26A H66 109.3 . . ?
C27A C26A H66 109.3 . . ?
C25A C26A H67 109.3 . . ?
C27A C26A H67 109.3 . . ?
H66 C26A H67 108.0 . . ?
C28A C27A C26A 118.7(16) . . ?
C28A C27A H68 107.6 . . ?
C26A C27A H68 107.6 . . ?
C28A C27A H69 107.6 . . ?
C26A C27A H69 107.6 . . ?
H68 C27A H69 107.1 . . ?
C27A C28A C29A 118.1(16) . . ?
C27A C28A H70 107.8 . . ?
C29A C28A H70 107.8 . . ?
C27A C28A H71 107.8 . . ?
C29A C28A H71 107.8 . . ?
H70 C28A H71 107.1 . . ?
C28A C29A H72 109.5 . . ?
C28A C29A H73 109.5 . . ?
H72 C29A H73 109.5 . . ?
C28A C29A H74 109.5 . . ?
H72 C29A H74 109.5 . . ?
H73 C29A H74 109.5 . . ?
C25A C30A C31A 113.5(18) . . ?
C25A C30A H75 108.9 . . ?
C31A C30A H75 108.9 . . ?
C25A C30A H76 108.9 . . ?
C31A C30A H76 108.9 . . ?
H75 C30A H76 107.7 . . ?
C30A C31A H77 109.5 . . ?
C30A C31A H78 109.5 . . ?
H77 C31A H78 109.5 . . ?
C30A C31A H79 109.5 . . ?
H77 C31A H79 109.5 . . ?
H78 C31A H79 109.5 . . ?
C40 S3 C32 90.8(3) . . ?
C39 S4 C38 90.2(3) . . ?
C41 C32 C33 127.7(6) . . ?
C41 C32 S3 121.2(5) . . ?
C33 C32 S3 111.0(5) . . ?
C34 C33 C32 113.3(6) . . ?
C34 C33 H3 123.3 . . ?
C32 C33 H3 123.3 . . ?
C33 C34 C40 113.4(6) . . ?
C33 C34 C35 135.6(6) . . ?
C40 C34 C35 111.0(6) . . ?
C34 C35 C36 100.3(5) . . ?
C34 C35 C55 112.3(7) . . ?
C36 C35 C55 112.3(7) . . ?
C34 C35 C47 113.2(7) . . ?
C36 C35 C47 112.0(6) . . ?
C55 C35 C47 106.8(7) . . ?
C37 C36 C39 114.3(6) . . ?
C37 C36 C35 136.1(6) . . ?
C39 C36 C35 109.6(5) . . ?
C36 C37 C38 112.1(5) . . ?
C36 C37 H4 123.9 . . ?
C38 C37 H4 123.9 . . ?
C44 C38 C37 126.4(6) . . ?
C44 C38 S4 121.1(5) . . ?
C37 C38 S4 112.5(4) . . ?
C40 C39 C36 109.7(5) . . ?
C40 C39 S4 139.4(5) . . ?
C36 C39 S4 110.9(4) . . ?
C39 C40 C34 109.3(5) . . ?
C39 C40 S3 139.2(5) . . ?
C34 C40 S3 111.5(5) . . ?
C32 C41 C43 120.0(7) . . ?
C32 C41 C42 120.5(6) . . ?
C43 C41 C42 119.4(6) . . ?
N5 C42 C41 174.8(7) . . ?
N6 C43 C41 174.8(16) . . ?
C38 C44 C46 121.8(6) . . ?
C38 C44 C45 120.2(6) . . ?
C46 C44 C45 117.9(6) . . ?
N7 C45 C44 179.3(11) . . ?
N8 C46 C44 178.3(9) . . ?
C48A C47 C35 120.9(15) . . ?
C48 C47 C35 118.4(12) . . ?
C48 C47 H80 107.7 . . ?
C35 C47 H80 107.7 . . ?
C48 C47 H81 107.7 . . ?
C35 C47 H81 107.7 . . ?
H80 C47 H81 107.1 . . ?
C53 C48 C49 103.1(17) . . ?
C53 C48 C47 113(2) . . ?
C49 C48 C47 118(3) . . ?
C53 C48 H82 107.2 . . ?
C49 C48 H82 107.2 . . ?
C47 C48 H82 107.2 . . ?
C48 C49 C50 115.4(19) . . ?
C48 C49 H83 108.4 . . ?
C50 C49 H83 108.4 . . ?
C48 C49 H84 108.4 . . ?
C50 C49 H84 108.4 . . ?
H83 C49 H84 107.5 . . ?
C49 C50 C51 108.5(16) . . ?
C49 C50 H85 110.0 . . ?
C51 C50 H85 110.0 . . ?
C49 C50 H86 110.0 . . ?
C51 C50 H86 110.0 . . ?
H85 C50 H86 108.4 . . ?
C52 C51 C50 118.7(19) . . ?
C52 C51 H87 107.6 . . ?
C50 C51 H87 107.6 . . ?
C52 C51 H88 107.6 . . ?
C50 C51 H88 107.6 . . ?
H87 C51 H88 107.1 . . ?
C51 C52 H89 109.5 . . ?
C51 C52 H90 109.5 . . ?
H89 C52 H90 109.5 . . ?
C51 C52 H91 109.5 . . ?
H89 C52 H91 109.5 . . ?
H90 C52 H91 109.5 . . ?
C54 C53 C48 113.8(18) . . ?
C54 C53 H92 108.8 . . ?
C48 C53 H92 108.8 . . ?
C54 C53 H93 108.8 . . ?
C48 C53 H93 108.8 . . ?
H92 C53 H93 107.7 . . ?
C53 C54 H94 109.5 . . ?
C53 C54 H95 109.5 . . ?
H94 C54 H95 109.5 . . ?
C53 C54 H96 109.5 . . ?
H94 C54 H96 109.5 . . ?
H95 C54 H96 109.5 . . ?
C47 C48A C53A 133(3) . . ?
C47 C48A C53B 107(3) . . ?
C47 C48A C49A 115(2) . . ?
C53A C48A C49A 106.1(19) . . ?
C47 C48A C49B 139(4) . . ?
C53B C48A C49B 109(2) . . ?
C47 C48A H99 98.0 . . ?
C53A C48A H99 98.0 . . ?
C49A C48A H99 98.0 . . ?
C47 C48A H99A 96.8 . . ?
C53B C48A H99A 96.8 . . ?
C49B C48A H99A 96.8 . . ?
C50A C49A C48A 121(2) . . ?
C50A C49A H100 107.0 . . ?
C48A C49A H100 107.0 . . ?
C50A C49A H101 107.0 . . ?
C48A C49A H101 107.0 . . ?
H100 C49A H101 106.7 . . ?
C49A C50A C51A 119(2) . . ?
C49A C50A H102 107.5 . . ?
C51A C50A H102 107.5 . . ?
C49A C50A H103 107.5 . . ?
C51A C50A H103 107.5 . . ?
H102 C50A H103 107.0 . . ?
C50A C51A C52A 120(2) . . ?
C50A C51A H104 107.2 . . ?
C52A C51A H104 107.2 . . ?
C50A C51A H105 107.2 . . ?
C52A C51A H105 107.2 . . ?
H104 C51A H105 106.9 . . ?
C51A C52A H106 109.5 . . ?
C51A C52A H107 109.5 . . ?
H106 C52A H107 109.5 . . ?
C51A C52A H108 109.5 . . ?
H106 C52A H108 109.5 . . ?
H107 C52A H108 109.5 . . ?
C48A C53A C54A 115(2) . . ?
C48A C53A H109 108.4 . . ?
C54A C53A H109 108.4 . . ?
C48A C53A H110 108.4 . . ?
C54A C53A H110 108.4 . . ?
H109 C53A H110 107.5 . . ?
C53A C54A H111 109.5 . . ?
C53A C54A H112 109.5 . . ?
H111 C54A H112 109.5 . . ?
C53A C54A H113 109.5 . . ?
H111 C54A H113 109.5 . . ?
H112 C54A H113 109.5 . . ?
C50B C49B C48A 119(4) . . ?
C50B C49B H117 107.5 . . ?
C48A C49B H117 107.5 . . ?
C50B C49B H118 107.5 . . ?
C48A C49B H118 107.5 . . ?
H117 C49B H118 107.0 . . ?
C49B C50B C51B 126(2) . . ?
C49B C50B H119 105.9 . . ?
C51B C50B H119 105.9 . . ?
C49B C50B H120 105.9 . . ?
C51B C50B H120 105.9 . . ?
H119 C50B H120 106.2 . . ?
C50B C51B C52B 126(2) . . ?
C50B C51B H121 105.7 . . ?
C52B C51B H121 105.7 . . ?
C50B C51B H122 105.7 . . ?
C52B C51B H122 105.7 . . ?
H121 C51B H122 106.2 . . ?
C51B C52B H123 109.5 . . ?
C51B C52B H124 109.5 . . ?
H123 C52B H124 109.5 . . ?
C51B C52B H125 109.5 . . ?
H123 C52B H125 109.5 . . ?
H124 C52B H125 109.5 . . ?
C48A C53B C54B 135(5) . . ?
C48A C53B H126 103.5 . . ?
C54B C53B H126 103.5 . . ?
C48A C53B H127 103.5 . . ?
C54B C53B H127 103.5 . . ?
H126 C53B H127 105.3 . . ?
C53B C54B H128 109.5 . . ?
C53B C54B H129 109.5 . . ?
H128 C54B H129 109.5 . . ?
C53B C54B H130 109.5 . . ?
H128 C54B H130 109.5 . . ?
H129 C54B H130 109.5 . . ?
C56A C55 C35 119(2) . . ?
C35 C55 C56 120.0(13) . . ?
C35 C55 H131 107.3 . . ?
C56 C55 H131 107.3 . . ?
C35 C55 H132 107.3 . . ?
C56 C55 H132 107.3 . . ?
H131 C55 H132 106.9 . . ?
C61 C56 C55 121(2) . . ?
C61 C56 C57 106.1(16) . . ?
C55 C56 C57 105(2) . . ?
C61 C56 H133 108.3 . . ?
C55 C56 H133 108.3 . . ?
C57 C56 H133 108.3 . . ?
C58 C57 C56 116.9(18) . . ?
C58 C57 H134 108.1 . . ?
C56 C57 H134 108.1 . . ?
C58 C57 H135 108.1 . . ?
C56 C57 H135 108.1 . . ?
H134 C57 H135 107.3 . . ?
C59 C58 C57 122.4(18) . . ?
C59 C58 H136 106.7 . . ?
C57 C58 H136 106.7 . . ?
C59 C58 H137 106.7 . . ?
C57 C58 H137 106.7 . . ?
H136 C58 H137 106.6 . . ?
C58 C59 C60 118.6(18) . . ?
C58 C59 H138 107.7 . . ?
C60 C59 H138 107.7 . . ?
C58 C59 H139 107.7 . . ?
C60 C59 H139 107.7 . . ?
H138 C59 H139 107.1 . . ?
C59 C60 H140 109.5 . . ?
C59 C60 H141 109.5 . . ?
H140 C60 H141 109.5 . . ?
C59 C60 H142 109.5 . . ?
H140 C60 H142 109.5 . . ?
H141 C60 H142 109.5 . . ?
C56 C61 C62 113(2) . . ?
C56 C61 H143 109.1 . . ?
C62 C61 H143 109.1 . . ?
C56 C61 H144 109.1 . . ?
C62 C61 H144 109.1 . . ?
H143 C61 H144 107.8 . . ?
C61 C62 H145 109.5 . . ?
C61 C62 H146 109.5 . . ?
H145 C62 H146 109.5 . . ?
C61 C62 H147 109.5 . . ?
H145 C62 H147 109.5 . . ?
H146 C62 H147 109.5 . . ?
C55 C56A C57A 120(3) . . ?
C55 C56A C61A 130(4) . . ?
C57A C56A C61A 103.6(18) . . ?
C55 C56A H150 98.3 . . ?
C57A C56A H150 98.3 . . ?
C61A C56A H150 98.3 . . ?
C56A C57A C58A 117(2) . . ?
C56A C57A H151 108.0 . . ?
C58A C57A H151 108.0 . . ?
C56A C57A H152 108.0 . . ?
C58A C57A H152 108.0 . . ?
H151 C57A H152 107.3 . . ?
C57A C58A C59A 113.8(19) . . ?
C57A C58A H153 108.8 . . ?
C59A C58A H153 108.8 . . ?
C57A C58A H154 108.8 . . ?
C59A C58A H154 108.8 . . ?
H153 C58A H154 107.7 . . ?
C60A C59A C58A 112.5(19) . . ?
C60A C59A H155 109.1 . . ?
C58A C59A H155 109.1 . . ?
C60A C59A H156 109.1 . . ?
C58A C59A H156 109.1 . . ?
H155 C59A H156 107.8 . . ?
C59A C60A H157 109.5 . . ?
C59A C60A H158 109.5 . . ?
H157 C60A H158 109.5 . . ?
C59A C60A H159 109.5 . . ?
H157 C60A H159 109.5 . . ?
H158 C60A H159 109.5 . . ?
C56A C61A C62A 107.9(19) . . ?
C56A C61A H160 110.1 . . ?
C62A C61A H160 110.1 . . ?
C56A C61A H161 110.1 . . ?
C62A C61A H161 110.1 . . ?
H160 C61A H161 108.4 . . ?
C61A C62A H162 109.5 . . ?
C61A C62A H163 109.5 . . ?
H162 C62A H163 109.5 . . ?
C61A C62A H164 109.5 . . ?
H162 C62A H164 109.5 . . ?
H163 C62A H164 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 S1 C1 C10 -178.5(8) . . . . ?
C9 S1 C1 C2 1.3(7) . . . . ?
C10 C1 C2 C3 177.9(8) . . . . ?
S1 C1 C2 C3 -1.9(10) . . . . ?
C1 C2 C3 C9 1.6(11) . . . . ?
C1 C2 C3 C4 -178.0(9) . . . . ?
C2 C3 C4 C5 178.2(10) . . . . ?
C9 C3 C4 C5 -1.3(9) . . . . ?
C2 C3 C4 C24 -59.6(13) . . . . ?
C9 C3 C4 C24 120.9(7) . . . . ?
C2 C3 C4 C16 60.2(12) . . . . ?
C9 C3 C4 C16 -119.3(7) . . . . ?
C3 C4 C5 C6 -179.3(10) . . . . ?
C24 C4 C5 C6 59.1(14) . . . . ?
C16 C4 C5 C6 -61.3(13) . . . . ?
C3 C4 C5 C8 1.7(9) . . . . ?
C24 C4 C5 C8 -119.9(8) . . . . ?
C16 C4 C5 C8 119.6(7) . . . . ?
C8 C5 C6 C7 -2.0(12) . . . . ?
C4 C5 C6 C7 179.0(9) . . . . ?
C5 C6 C7 C13 -175.0(9) . . . . ?
C5 C6 C7 S2 1.1(11) . . . . ?
C8 S2 C7 C13 176.5(9) . . . . ?
C8 S2 C7 C6 0.1(7) . . . . ?
C6 C5 C8 C9 179.3(8) . . . . ?
C4 C5 C8 C9 -1.5(10) . . . . ?
C6 C5 C8 S2 2.0(10) . . . . ?
C4 C5 C8 S2 -178.7(6) . . . . ?
C7 S2 C8 C9 -177.1(10) . . . . ?
C7 S2 C8 C5 -1.1(7) . . . . ?
C5 C8 C9 C3 0.6(10) . . . . ?
S2 C8 C9 C3 176.6(8) . . . . ?
C5 C8 C9 S1 -177.4(7) . . . . ?
S2 C8 C9 S1 -1.3(17) . . . . ?
C2 C3 C9 C8 -179.1(8) . . . . ?
C4 C3 C9 C8 0.5(10) . . . . ?
C2 C3 C9 S1 -0.6(10) . . . . ?
C4 C3 C9 S1 179.1(5) . . . . ?
C1 S1 C9 C8 177.5(10) . . . . ?
C1 S1 C9 C3 -0.4(6) . . . . ?
C2 C1 C10 C12 -0.3(15) . . . . ?
S1 C1 C10 C12 179.4(7) . . . . ?
C2 C1 C10 C11 -177.4(9) . . . . ?
S1 C1 C10 C11 2.3(13) . . . . ?
C6 C7 C13 C14 2.4(17) . . . . ?
S2 C7 C13 C14 -173.4(9) . . . . ?
C6 C7 C13 C15 179.7(10) . . . . ?
S2 C7 C13 C15 4.0(14) . . . . ?
C5 C4 C16 C17A -66.9(18) . . . . ?
C3 C4 C16 C17A 44.5(18) . . . . ?
C24 C4 C16 C17A 168.2(17) . . . . ?
C5 C4 C16 C17 -63.2(10) . . . . ?
C3 C4 C16 C17 48.1(11) . . . . ?
C24 C4 C16 C17 171.9(9) . . . . ?
C4 C16 C17 C22 -165.7(10) . . . . ?
C4 C16 C17 C18 70.1(16) . . . . ?
C16 C17 C18 C19 66(2) . . . . ?
C22 C17 C18 C19 -58(2) . . . . ?
C17 C18 C19 C20 -173.5(16) . . . . ?
C18 C19 C20 C21 179.9(17) . . . . ?
C16 C17 C22 C23 67.9(19) . . . . ?
C18 C17 C22 C23 -163.1(15) . . . . ?
C4 C16 C17A C18A -94(4) . . . . ?
C4 C16 C17A C22A 78(4) . . . . ?
C16 C17A C18A C19B -15(8) . . . . ?
C22A C17A C18A C19B 172(5) . . . . ?
C16 C17A C18A C19A -88(6) . . . . ?
C22A C17A C18A C19A 100(4) . . . . ?
C17A C18A C19A C20A 105(5) . . . . ?
C18A C19A C20A C21A 58(8) . . . . ?
C16 C17A C22A C23A 36(7) . . . . ?
C18A C17A C22A C23A -150(4) . . . . ?
C17A C18A C19B C20B -162(6) . . . . ?
C18A C19B C20B C21B -4(13) . . . . ?
C5 C4 C24 C25A 52.9(12) . . . . ?
C3 C4 C24 C25A -61.5(11) . . . . ?
C16 C4 C24 C25A 176.0(9) . . . . ?
C5 C4 C24 C25 32.3(16) . . . . ?
C3 C4 C24 C25 -82.1(15) . . . . ?
C16 C4 C24 C25 155.4(14) . . . . ?
C4 C24 C25 C26 79(2) . . . . ?
C4 C24 C25 C30 -169(2) . . . . ?
C24 C25 C26 C27 56(4) . . . . ?
C30 C25 C26 C27 -51(4) . . . . ?
C25 C26 C27 C28 -159(4) . . . . ?
C26 C27 C28 C29 170(4) . . . . ?
C26 C25 C30 C31 -65(4) . . . . ?
C24 C25 C30 C31 -179(3) . . . . ?
C4 C24 C25A C30A 61.6(18) . . . . ?
C4 C24 C25A C26A -164.8(16) . . . . ?
C24 C25A C26A C27A 52(4) . . . . ?
C30A C25A C26A C27A -170(3) . . . . ?
C25A C26A C27A C28A -179(3) . . . . ?
C26A C27A C28A C29A 170(3) . . . . ?
C24 C25A C30A C31A 66(2) . . . . ?
C26A C25A C30A C31A -73(3) . . . . ?
C40 S3 C32 C41 -177.7(9) . . . . ?
C40 S3 C32 C33 -0.3(7) . . . . ?
C41 C32 C33 C34 177.9(10) . . . . ?
S3 C32 C33 C34 0.6(11) . . . . ?
C32 C33 C34 C40 -0.7(12) . . . . ?
C32 C33 C34 C35 178.8(9) . . . . ?
C33 C34 C35 C36 178.2(10) . . . . ?
C40 C34 C35 C36 -2.3(9) . . . . ?
C33 C34 C35 C55 -62.4(13) . . . . ?
C40 C34 C35 C55 117.1(8) . . . . ?
C33 C34 C35 C47 58.8(14) . . . . ?
C40 C34 C35 C47 -121.7(8) . . . . ?
C34 C35 C36 C37 -177.4(10) . . . . ?
C55 C35 C36 C37 63.2(13) . . . . ?
C47 C35 C36 C37 -57.0(13) . . . . ?
C34 C35 C36 C39 2.1(9) . . . . ?
C55 C35 C36 C39 -117.4(7) . . . . ?
C47 C35 C36 C39 122.4(7) . . . . ?
C39 C36 C37 C38 0.6(11) . . . . ?
C35 C36 C37 C38 -180.0(9) . . . . ?
C36 C37 C38 C44 178.9(8) . . . . ?
C36 C37 C38 S4 0.1(10) . . . . ?
C39 S4 C38 C44 -179.5(8) . . . . ?
C39 S4 C38 C37 -0.6(7) . . . . ?
C37 C36 C39 C40 178.4(7) . . . . ?
C35 C36 C39 C40 -1.2(10) . . . . ?
C37 C36 C39 S4 -1.1(10) . . . . ?
C35 C36 C39 S4 179.4(6) . . . . ?
C38 S4 C39 C40 -178.3(10) . . . . ?
C38 S4 C39 C36 0.9(6) . . . . ?
C36 C39 C40 C34 -0.4(9) . . . . ?
S4 C39 C40 C34 178.8(8) . . . . ?
C36 C39 C40 S3 -179.0(7) . . . . ?
S4 C39 C40 S3 0.2(16) . . . . ?
C33 C34 C40 C39 -178.6(8) . . . . ?
C35 C34 C40 C39 1.8(10) . . . . ?
C33 C34 C40 S3 0.5(10) . . . . ?
C35 C34 C40 S3 -179.1(6) . . . . ?
C32 S3 C40 C39 178.5(10) . . . . ?
C32 S3 C40 C34 -0.1(6) . . . . ?
C33 C32 C41 C43 0.7(17) . . . . ?
S3 C32 C41 C43 177.7(9) . . . . ?
C33 C32 C41 C42 179.1(9) . . . . ?
S3 C32 C41 C42 -3.9(14) . . . . ?
C37 C38 C44 C46 178.9(9) . . . . ?
S4 C38 C44 C46 -2.4(13) . . . . ?
C37 C38 C44 C45 1.9(15) . . . . ?
S4 C38 C44 C45 -179.4(7) . . . . ?
C34 C35 C47 C48A 52.8(18) . . . . ?
C36 C35 C47 C48A -59.6(18) . . . . ?
C55 C35 C47 C48A 177.0(16) . . . . ?
C34 C35 C47 C48 70.6(15) . . . . ?
C36 C35 C47 C48 -41.9(15) . . . . ?
C55 C35 C47 C48 -165.2(14) . . . . ?
C35 C47 C48 C53 177.1(15) . . . . ?
C35 C47 C48 C49 -62(2) . . . . ?
C53 C48 C49 C50 58(4) . . . . ?
C47 C48 C49 C50 -67(4) . . . . ?
C48 C49 C50 C51 161(3) . . . . ?
C49 C50 C51 C52 -168(4) . . . . ?
C49 C48 C53 C54 155(3) . . . . ?
C47 C48 C53 C54 -76(4) . . . . ?
C35 C47 C48A C53A 64(3) . . . . ?
C35 C47 C48A C53B 115(3) . . . . ?
C35 C47 C48A C49A -147(3) . . . . ?
C35 C47 C48A C49B -37(5) . . . . ?
C47 C48A C49A C50A 13(5) . . . . ?
C53A C48A C49A C50A 170(3) . . . . ?
C48A C49A C50A C51A -94(5) . . . . ?
C49A C50A C51A C52A -103(5) . . . . ?
C47 C48A C53A C54A 54(5) . . . . ?
C49A C48A C53A C54A -97(5) . . . . ?
C47 C48A C49B C50B -68(9) . . . . ?
C53B C48A C49B C50B 140(6) . . . . ?
C48A C49B C50B C51B 148(6) . . . . ?
C49B C50B C51B C52B -9(12) . . . . ?
C47 C48A C53B C54B 39(8) . . . . ?
C49B C48A C53B C54B -160(7) . . . . ?
C34 C35 C55 C56A -45(2) . . . . ?
C36 C35 C55 C56A 67(2) . . . . ?
C47 C35 C55 C56A -170.2(19) . . . . ?
C34 C35 C55 C56 -45.5(16) . . . . ?
C36 C35 C55 C56 66.7(15) . . . . ?
C47 C35 C55 C56 -170.2(14) . . . . ?
C35 C55 C56 C61 -78(3) . . . . ?
C35 C55 C56 C57 162.6(13) . . . . ?
C61 C56 C57 C58 164(3) . . . . ?
C55 C56 C57 C58 -67(3) . . . . ?
C56 C57 C58 C59 -161(3) . . . . ?
C57 C58 C59 C60 176(3) . . . . ?
C55 C56 C61 C62 -50(4) . . . . ?
C57 C56 C61 C62 69(3) . . . . ?
C35 C55 C56A C57A -61(4) . . . . ?
C35 C55 C56A C61A 152(3) . . . . ?
C55 C56A C57A C58A -76(6) . . . . ?
C61A C56A C57A C58A 79(4) . . . . ?
C56A C57A C58A C59A 169(3) . . . . ?
C57A C58A C59A C60A -160(4) . . . . ?
C55 C56A C61A C62A -104(5) . . . . ?
C57A C56A C61A C62A 105(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H1 N7 0.95 2.46 3.374(8) 160.4 1_556 yes
C6 H2 N1 0.95 2.39 3.290(9) 158.9 1_455 yes
C33 H3 N8 0.95 2.39 3.296(9) 159.5 1_655 yes
C37 H4 N2 0.95 2.42 3.337(8) 160.9 1_554 yes

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_PC1_Oc_(CPTQ-Oc)
_database_code_depnum_ccdc_archive 'CCDC 2011168'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
2,2'-(4,4-dioctyl-2H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6(4H)-diylidene)dimalononitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 N4 S2'
_chemical_formula_sum            'C31 H36 N4 S2'
_chemical_formula_weight         528.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   36.1229(14)
_cell_length_b                   13.4323(5)
_cell_length_c                   26.6629(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.536(2)
_cell_angle_gamma                90
_cell_volume                     11673.4(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8169
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      71.91

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             4512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    1.842
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45447
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         72.302
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11463
_reflns_number_gt                7870
_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    ?
_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)+(0.0878P)²+7.7836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11463
_refine_ls_number_parameters     777
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.087
_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
N1 N 0.19813(10) 0.6935(3) 0.16583(16) 0.0746(9) Uani 1 1 d . . . . .
N2 N 0.26390(11) 0.4106(2) 0.17101(16) 0.0769(9) Uani 1 1 d . . . . .
N3 N 0.52572(9) 1.0235(2) 0.19209(11) 0.0531(7) Uani 1 1 d . . . . .
N4 N 0.54467(8) 0.69575(18) 0.18512(10) 0.0470(6) Uani 1 1 d . . . . .
N5 N 0.43467(9) 0.1629(2) 0.16998(13) 0.0603(8) Uani 1 1 d . . . . .
N6 N 0.41089(9) 0.49242(19) 0.16540(12) 0.0532(7) Uani 1 1 d . . . . .
N7 N 0.75189(12) 0.4890(3) 0.1735(2) 0.0932(13) Uani 1 1 d . . . . .
N8 N 0.70380(11) 0.7724(2) 0.21333(16) 0.0759(10) Uani 1 1 d . . . . .
S1 S 0.33530(2) 0.59287(5) 0.16123(3) 0.04301(18) Uani 1 1 d . . . . .
S2 S 0.44118(2) 0.70088(5) 0.17043(3) 0.03972(17) Uani 1 1 d . . . . .
S3 S 0.51513(2) 0.48771(5) 0.18308(3) 0.04265(18) Uani 1 1 d . . . . .
S4 S 0.62003(2) 0.59522(5) 0.18803(3) 0.04235(18) Uani 1 1 d . . . . .
C1 C 0.33214(10) 0.7891(2) 0.16227(12) 0.0441(7) Uani 1 1 d . . . . .
C2 C 0.29594(10) 0.7605(2) 0.16086(13) 0.0496(8) Uani 1 1 d . . . . .
H2 H 0.275306 0.805480 0.159755 0.059 Uiso 1 1 calc R U . . .
C3 C 0.29220(10) 0.6537(2) 0.16122(12) 0.0475(7) Uani 1 1 d . . . . .
C4 C 0.35857(9) 0.7069(2) 0.16338(11) 0.0406(6) Uani 1 1 d . . . . .
C5 C 0.39479(9) 0.7441(2) 0.16689(11) 0.0392(6) Uani 1 1 d . . . . .
C6 C 0.45929(9) 0.8243(2) 0.17578(10) 0.0392(6) Uani 1 1 d . . . . .
C7 C 0.42900(9) 0.8955(2) 0.17398(10) 0.0417(7) Uani 1 1 d . . . . .
H7 H 0.433154 0.965543 0.176230 0.050 Uiso 1 1 calc R U . . .
C8 C 0.39384(9) 0.8510(2) 0.16869(10) 0.0400(6) Uani 1 1 d . . . . .
C9 C 0.35312(9) 0.8875(2) 0.16438(11) 0.0431(7) Uani 1 1 d . . . . .
C10 C 0.26013(10) 0.6014(2) 0.16300(14) 0.0523(8) Uani 1 1 d . . . . .
C11 C 0.22553(11) 0.6521(3) 0.16460(15) 0.0588(9) Uani 1 1 d . . . . .
C12 C 0.26112(11) 0.4954(3) 0.16670(15) 0.0583(8) Uani 1 1 d . . . . .
C13 C 0.49812(9) 0.8437(2) 0.18132(11) 0.0400(6) Uani 1 1 d . . . . .
C14 C 0.51350(10) 0.9435(2) 0.18704(11) 0.0438(7) Uani 1 1 d . . . . .
C15 C 0.52488(9) 0.7633(2) 0.18343(11) 0.0417(6) Uani 1 1 d . . . . .
C16 C 0.32965(10) 0.9471(2) 0.10999(12) 0.0482(7) Uani 1 1 d . . . . .
H16A H 0.302724 0.967318 0.108066 0.058 Uiso 1 1 calc R U . . .
H16B H 0.345254 1.008498 0.111544 0.058 Uiso 1 1 calc R U . . .
C17 C 0.32248(11) 0.8902(3) 0.05663(12) 0.0593(9) Uani 1 1 d . . . . .
H17A H 0.307718 0.827565 0.055565 0.071 Uiso 1 1 calc R U . . .
H17B H 0.349391 0.872270 0.057695 0.071 Uiso 1 1 calc R U . . .
C18 C 0.29781(12) 0.9493(3) 0.00325(13) 0.0708(11) Uani 1 1 d . . . . .
H18A H 0.313705 1.009317 0.003154 0.085 Uiso 1 1 calc R U . . .
H18B H 0.294782 0.907976 -0.029024 0.085 Uiso 1 1 calc R U . . .
C19 C 0.25531(11) 0.9819(3) -0.00438(14) 0.0654(10) Uani 1 1 d . . . . .
H19A H 0.242048 1.017493 -0.040319 0.078 Uiso 1 1 calc R U . . .
H19B H 0.258845 1.030618 0.025231 0.078 Uiso 1 1 calc R U . . .
C20 C 0.22571(13) 0.9011(3) -0.00350(15) 0.0738(12) Uani 1 1 d . . . . .
H20A H 0.220846 0.853245 -0.033969 0.089 Uiso 1 1 calc R U . . .
H20B H 0.238609 0.864218 0.032064 0.089 Uiso 1 1 calc R U . . .
C21 C 0.18480(13) 0.9427(3) -0.00997(17) 0.0739(11) Uani 1 1 d . . . . .
H21A H 0.190089 0.989264 0.021169 0.089 Uiso 1 1 calc R U . . .
H21B H 0.172907 0.982017 -0.044750 0.089 Uiso 1 1 calc R U . . .
C22 C 0.15297(14) 0.8680(4) -0.01147(18) 0.0845(13) Uani 1 1 d . . . . .
H22A H 0.127073 0.903792 -0.019484 0.101 Uiso 1 1 calc R U . . .
H22B H 0.147572 0.820926 -0.042436 0.101 Uiso 1 1 calc R U . . .
C23 C 0.16497(17) 0.8090(4) 0.0416(2) 0.1046(17) Uani 1 1 d . . . . .
H23A H 0.143339 0.760755 0.036765 0.157 Uiso 1 1 calc R U . . .
H23B H 0.168596 0.854380 0.072120 0.157 Uiso 1 1 calc R U . . .
H23C H 0.190734 0.773647 0.050180 0.157 Uiso 1 1 calc R U . . .
C24 C 0.35733(11) 0.9508(2) 0.21484(12) 0.0472(7) Uani 1 1 d . . . . .
H24A H 0.374521 1.009594 0.217153 0.057 Uiso 1 1 calc R U . . .
H24B H 0.329787 0.975389 0.208330 0.057 Uiso 1 1 calc R U . . .
C25 C 0.37594(11) 0.8969(2) 0.27056(12) 0.0483(7) Uani 1 1 d D . . . .
H25A H 0.405857 0.888759 0.283099 0.058 Uiso 0.642(6) 1 calc R U P A 1
H25B H 0.363542 0.829918 0.266669 0.058 Uiso 0.642(6) 1 calc R U P A 1
H25C H 0.400472 0.860287 0.273074 0.058 Uiso 0.358(6) 1 calc R U P A 2
H25D H 0.355865 0.846668 0.270529 0.058 Uiso 0.358(6) 1 calc R U P A 2
C26A C 0.3678(2) 0.9579(5) 0.3133(2) 0.0471(15) Uani 0.642(6) 1 d D . P A 1
H26A H 0.378998 1.025769 0.315292 0.056 Uiso 0.642(6) 1 calc R U P A 1
H26B H 0.337750 0.964033 0.300703 0.056 Uiso 0.642(6) 1 calc R U P A 1
C27A C 0.3864(2) 0.9123(4) 0.3704(2) 0.0504(15) Uani 0.642(6) 1 d D . P A 1
H27A H 0.375724 0.843742 0.367672 0.060 Uiso 0.642(6) 1 calc R U P A 1
H27B H 0.416459 0.907373 0.382746 0.060 Uiso 0.642(6) 1 calc R U P A 1
C28A C 0.3788(2) 0.9671(4) 0.41412(19) 0.0615(17) Uani 0.642(6) 1 d D . P A 1
H28A H 0.387219 1.037261 0.414112 0.074 Uiso 0.642(6) 1 calc R U P A 1
H28B H 0.348882 0.967060 0.402899 0.074 Uiso 0.642(6) 1 calc R U P A 1
C29A C 0.3996(2) 0.9293(4) 0.4726(2) 0.0647(17) Uani 0.642(6) 1 d D . P A 1
H29A H 0.395991 0.856218 0.472713 0.078 Uiso 0.642(6) 1 calc R U P A 1
H29B H 0.386739 0.959672 0.494984 0.078 Uiso 0.642(6) 1 calc R U P A 1
C30A C 0.4462(3) 0.9544(7) 0.4993(4) 0.087(3) Uani 0.642(6) 1 d D . P A 1
H30A H 0.459463 0.920288 0.478300 0.105 Uiso 0.642(6) 1 calc R U P A 1
H30B H 0.449885 1.026995 0.496840 0.105 Uiso 0.642(6) 1 calc R U P A 1
C31A C 0.4671(3) 0.9219(8) 0.5602(3) 0.123(4) Uani 0.642(6) 1 d D . P A 1
H31A H 0.465629 0.849271 0.562460 0.184 Uiso 0.642(6) 1 calc R U P A 1
H31B H 0.453046 0.952716 0.580609 0.184 Uiso 0.642(6) 1 calc R U P A 1
H31C H 0.495862 0.942894 0.576657 0.184 Uiso 0.642(6) 1 calc R U P A 1
C26B C 0.3888(4) 0.9609(8) 0.3239(4) 0.050(3) Uani 0.358(6) 1 d D . P A 2
H26C H 0.407494 1.013940 0.322920 0.060 Uiso 0.358(6) 1 calc R U P A 2
H26D H 0.363941 0.993809 0.322860 0.060 Uiso 0.358(6) 1 calc R U P A 2
C27B C 0.4098(4) 0.9055(9) 0.3789(4) 0.058(3) Uani 0.358(6) 1 d D . P A 2
H27C H 0.435838 0.876824 0.381571 0.069 Uiso 0.358(6) 1 calc R U P A 2
H27D H 0.392024 0.849577 0.379207 0.069 Uiso 0.358(6) 1 calc R U P A 2
C28B C 0.4190(4) 0.9713(7) 0.4297(3) 0.065(3) Uani 0.358(6) 1 d D . P A 2
H28C H 0.392833 0.999341 0.427049 0.078 Uiso 0.358(6) 1 calc R U P A 2
H28D H 0.436382 1.027655 0.428947 0.078 Uiso 0.358(6) 1 calc R U P A 2
C29B C 0.4406(6) 0.9171(11) 0.4856(5) 0.074(5) Uani 0.358(6) 1 d D . P A 2
H29C H 0.465854 0.885549 0.487209 0.089 Uiso 0.358(6) 1 calc R U P A 2
H29D H 0.422424 0.863230 0.487198 0.089 Uiso 0.358(6) 1 calc R U P A 2
C30B C 0.4524(4) 0.9843(9) 0.5378(4) 0.064(3) Uani 0.358(6) 1 d D . P A 2
H30C H 0.469381 0.946634 0.571939 0.077 Uiso 0.358(6) 1 calc R U P A 2
H30D H 0.468189 1.042913 0.535417 0.077 Uiso 0.358(6) 1 calc R U P A 2
C31B C 0.4128(4) 1.0165(11) 0.5386(6) 0.090(4) Uani 0.358(6) 1 d D . P A 2
H31D H 0.394142 1.041649 0.501788 0.136 Uiso 0.358(6) 1 calc R U P A 2
H31E H 0.418316 1.069206 0.566270 0.136 Uiso 0.358(6) 1 calc R U P A 2
H31F H 0.400138 0.959537 0.548157 0.136 Uiso 0.358(6) 1 calc R U P A 2
C32 C 0.56133(9) 0.3371(2) 0.18153(12) 0.0417(6) Uani 1 1 d . . . . .
C33 C 0.52747(9) 0.2927(2) 0.18076(12) 0.0431(7) Uani 1 1 d . . . . .
H33 H 0.523917 0.222701 0.181052 0.052 Uiso 1 1 calc R U . . .
C34 C 0.49755(9) 0.3644(2) 0.17946(12) 0.0424(6) Uani 1 1 d . . . . .
C35 C 0.56060(9) 0.4447(2) 0.18349(11) 0.0411(6) Uani 1 1 d . . . . .
C36 C 0.59610(9) 0.4815(2) 0.18398(11) 0.0404(6) Uani 1 1 d . . . . .
C37 C 0.66235(10) 0.5337(2) 0.18596(12) 0.0450(7) Uani 1 1 d . . . . .
C38 C 0.65695(10) 0.4279(2) 0.18078(12) 0.0451(7) Uani 1 1 d . . . . .
H38 H 0.676202 0.383134 0.177626 0.054 Uiso 1 1 calc R U . . .
C39 C 0.62107(9) 0.3997(2) 0.18093(11) 0.0412(6) Uani 1 1 d . . . . .
C40 C 0.60019(9) 0.3011(2) 0.17912(11) 0.0412(6) Uani 1 1 d . . . . .
C41 C 0.45887(9) 0.3446(2) 0.17474(12) 0.0439(7) Uani 1 1 d . . . . .
C42 C 0.44484(10) 0.2442(2) 0.17191(14) 0.0488(7) Uani 1 1 d . . . . .
C43 C 0.43141(9) 0.4247(2) 0.16982(12) 0.0452(7) Uani 1 1 d . . . . .
C44 C 0.69649(11) 0.5847(2) 0.18991(15) 0.0554(8) Uani 1 1 d . . . . .
C45 C 0.72829(12) 0.5334(3) 0.18227(19) 0.0674(10) Uani 1 1 d . . . . .
C46 C 0.70092(12) 0.6895(3) 0.20184(17) 0.0612(9) Uani 1 1 d . . . . .
C47 C 0.58977(9) 0.2436(2) 0.12416(11) 0.0438(7) Uani 1 1 d . . . . .
H47A H 0.615637 0.220720 0.123563 0.053 Uiso 1 1 calc R U . . .
H47B H 0.573514 0.183787 0.123412 0.053 Uiso 1 1 calc R U . . .
C48 C 0.56575(11) 0.3054(2) 0.07196(12) 0.0516(8) Uani 1 1 d . . . . .
H48A H 0.542039 0.336757 0.075095 0.062 Uiso 1 1 calc R U . . .
H48B H 0.583600 0.359227 0.069504 0.062 Uiso 1 1 calc R U . . .
C49 C 0.55045(11) 0.2440(3) 0.01950(13) 0.0595(9) Uani 1 1 d . . . . .
H49A H 0.530325 0.194899 0.020462 0.071 Uiso 1 1 calc R U . . .
H49B H 0.573839 0.206391 0.018915 0.071 Uiso 1 1 calc R U . . .
C50 C 0.53034(13) 0.3043(3) -0.03425(14) 0.0734(11) Uani 1 1 d . . . . .
H50A H 0.551556 0.346633 -0.037689 0.088 Uiso 1 1 calc R U . . .
H50B H 0.520207 0.257492 -0.066044 0.088 Uiso 1 1 calc R U . . .
C51 C 0.49533(14) 0.3696(3) -0.03859(16) 0.0787(12) Uani 1 1 d . . . . .
H51A H 0.487082 0.411263 -0.072342 0.094 Uiso 1 1 calc R U . . .
H51B H 0.505356 0.415031 -0.006183 0.094 Uiso 1 1 calc R U . . .
C52 C 0.45778(16) 0.3166(4) -0.0411(2) 0.0929(15) Uani 1 1 d . . . . .
H52A H 0.466875 0.263590 -0.012554 0.111 Uiso 1 1 calc R U . . .
H52B H 0.444095 0.283696 -0.077823 0.111 Uiso 1 1 calc R U . . .
C53 C 0.42499(17) 0.3826(4) -0.03232(18) 0.1025(17) Uani 1 1 d . . . . .
H53A H 0.423368 0.448384 -0.049913 0.123 Uiso 1 1 calc R U . . .
H53B H 0.397755 0.350512 -0.051115 0.123 Uiso 1 1 calc R U . . .
C54 C 0.4346(2) 0.3971(5) 0.0261(2) 0.140(3) Uani 1 1 d . . . . .
H54A H 0.412561 0.435156 0.029249 0.210 Uiso 1 1 calc R U . . .
H54B H 0.460503 0.433610 0.044319 0.210 Uiso 1 1 calc R U . . .
H54C H 0.437219 0.332134 0.044094 0.210 Uiso 1 1 calc R U . . .
C55 C 0.62636(10) 0.2355(2) 0.22974(11) 0.0458(7) Uani 1 1 d . . . . .
H55A H 0.610364 0.175359 0.229308 0.055 Uiso 1 1 calc R U . . .
H55B H 0.651137 0.213277 0.225869 0.055 Uiso 1 1 calc R U . . .
C56 C 0.63969(12) 0.2871(2) 0.28556(13) 0.0563(9) Uani 1 1 d D . . . .
H56A H 0.660862 0.337015 0.289155 0.068 Uiso 0.587(5) 1 calc R U P B 1
H56B H 0.615789 0.323918 0.285090 0.068 Uiso 0.587(5) 1 calc R U P B 1
H56C H 0.617047 0.288411 0.297083 0.068 Uiso 0.413(5) 1 calc R U P B 2
H56D H 0.648556 0.356299 0.283893 0.068 Uiso 0.413(5) 1 calc R U P B 2
C57A C 0.65603(17) 0.2243(4) 0.3352(2) 0.0403(12) Uani 0.587(5) 1 d D . P B 1
H57A H 0.680668 0.188992 0.337130 0.048 Uiso 0.587(5) 1 calc R U P B 1
H57B H 0.635286 0.173589 0.332156 0.048 Uiso 0.587(5) 1 calc R U P B 1
C58A C 0.66735(17) 0.2832(4) 0.3881(2) 0.0408(12) Uani 0.587(5) 1 d D . P B 1
H58A H 0.643248 0.322733 0.384726 0.049 Uiso 0.587(5) 1 calc R U P B 1
H58B H 0.689548 0.330419 0.392391 0.049 Uiso 0.587(5) 1 calc R U P B 1
C59A C 0.68161(19) 0.2183(5) 0.4409(3) 0.0461(14) Uani 0.587(5) 1 d D . P B 1
H59A H 0.659504 0.171026 0.436935 0.055 Uiso 0.587(5) 1 calc R U P B 1
H59B H 0.705898 0.179077 0.444745 0.055 Uiso 0.587(5) 1 calc R U P B 1
C60A C 0.6925(5) 0.2805(11) 0.4928(4) 0.055(3) Uani 0.587(5) 1 d D . P B 1
H60A H 0.714144 0.328539 0.495911 0.066 Uiso 0.587(5) 1 calc R U P B 1
H60B H 0.667990 0.319409 0.488529 0.066 Uiso 0.587(5) 1 calc R U P B 1
C61A C 0.70724(19) 0.2216(5) 0.5465(2) 0.0598(16) Uani 0.587(5) 1 d D . P B 1
H61A H 0.685487 0.175901 0.545697 0.072 Uiso 0.587(5) 1 calc R U P B 1
H61B H 0.731775 0.181877 0.552045 0.072 Uiso 0.587(5) 1 calc R U P B 1
C62A C 0.7175(3) 0.2965(9) 0.5924(3) 0.114(3) Uani 0.587(5) 1 d D . P B 1
H62A H 0.736903 0.345452 0.590249 0.172 Uiso 0.587(5) 1 calc R U P B 1
H62B H 0.729954 0.262479 0.628417 0.172 Uiso 0.587(5) 1 calc R U P B 1
H62C H 0.692419 0.330508 0.588534 0.172 Uiso 0.587(5) 1 calc R U P B 1
C57B C 0.6792(3) 0.2179(6) 0.3297(3) 0.051(2) Uani 0.413(5) 1 d D . P B 2
H57C H 0.669203 0.148863 0.328401 0.061 Uiso 0.413(5) 1 calc R U P B 2
H57D H 0.700386 0.216292 0.315547 0.061 Uiso 0.413(5) 1 calc R U P B 2
C58B C 0.6999(2) 0.2503(6) 0.3907(3) 0.052(2) Uani 0.413(5) 1 d D . P B 2
H58C H 0.722101 0.202846 0.412001 0.063 Uiso 0.413(5) 1 calc R U P B 2
H58D H 0.712402 0.316805 0.393317 0.063 Uiso 0.413(5) 1 calc R U P B 2
C59B C 0.6699(3) 0.2546(7) 0.4161(4) 0.046(2) Uani 0.413(5) 1 d D . P B 2
H59C H 0.653099 0.193275 0.406098 0.055 Uiso 0.413(5) 1 calc R U P B 2
H59D H 0.651286 0.311879 0.400137 0.055 Uiso 0.413(5) 1 calc R U P B 2
C60B C 0.6908(5) 0.2648(12) 0.4793(5) 0.044(4) Uani 0.413(5) 1 d D . P B 2
H60C H 0.708720 0.206201 0.495098 0.053 Uiso 0.413(5) 1 calc R U P B 2
H60D H 0.708564 0.324593 0.489101 0.053 Uiso 0.413(5) 1 calc R U P B 2
C61B C 0.6615(3) 0.2731(8) 0.5056(3) 0.068(3) Uani 0.413(5) 1 d D . P B 2
H61C H 0.640071 0.221359 0.489339 0.082 Uiso 0.413(5) 1 calc R U P B 2
H61D H 0.647696 0.338692 0.495777 0.082 Uiso 0.413(5) 1 calc R U P B 2
C62B C 0.6807(4) 0.2623(13) 0.5686(4) 0.114(3) Uani 0.413(5) 1 d D . P B 2
H62D H 0.680851 0.191936 0.578366 0.172 Uiso 0.413(5) 1 calc R U P B 2
H62E H 0.664646 0.300527 0.583642 0.172 Uiso 0.413(5) 1 calc R U P B 2
H62F H 0.708876 0.287524 0.584252 0.172 Uiso 0.413(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.148(4) . ?
N2 C12 1.145(4) . ?
N3 C14 1.147(4) . ?
N4 C15 1.144(4) . ?
N5 C42 1.147(4) . ?
N6 C43 1.147(4) . ?
N7 C45 1.144(5) . ?
N8 C46 1.148(5) . ?
S1 C4 1.736(3) . ?
S1 C3 1.758(3) . ?
S2 C5 1.737(3) . ?
S2 C6 1.766(3) . ?
S3 C35 1.737(3) . ?
S3 C34 1.762(3) . ?
S4 C36 1.735(3) . ?
S4 C37 1.759(3) . ?
C1 C2 1.348(5) . ?
C1 C4 1.452(4) . ?
C1 C9 1.512(4) . ?
C2 C3 1.442(4) . ?
C2 H2 0.9500 . ?
C3 C10 1.373(5) . ?
C4 C5 1.365(4) . ?
C5 C8 1.438(4) . ?
C6 C13 1.370(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.355(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.507(4) . ?
C9 C24 1.543(4) . ?
C9 C16 1.550(4) . ?
C10 C12 1.426(5) . ?
C10 C11 1.441(5) . ?
C13 C15 1.434(4) . ?
C13 C14 1.434(4) . ?
C16 C17 1.535(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.512(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.524(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26A 1.533(6) . ?
C25 C26B 1.551(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26A C27A 1.503(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.502(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.498(6) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.557(11) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.531(10) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C26B C27B 1.524(11) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.531(11) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.536(12) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.554(11) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.504(11) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.353(4) . ?
C32 C35 1.447(4) . ?
C32 C40 1.512(4) . ?
C33 C34 1.436(4) . ?
C33 H33 0.9500 . ?
C34 C41 1.373(4) . ?
C35 C36 1.369(4) . ?
C36 C39 1.447(4) . ?
C37 C44 1.375(5) . ?
C37 C38 1.433(4) . ?
C38 C39 1.352(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.514(4) . ?
C40 C55 1.547(4) . ?
C40 C47 1.553(4) . ?
C41 C42 1.431(4) . ?
C41 C43 1.431(4) . ?
C44 C45 1.427(5) . ?
C44 C46 1.436(5) . ?
C47 C48 1.529(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.509(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.530(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.502(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.508(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.576(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.456(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.520(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57A 1.462(6) . ?
C56 C57B 1.684(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C57A C58A 1.512(6) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.542(7) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.518(10) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.517(12) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.501(9) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C57B C58B 1.532(8) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.503(9) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.526(12) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.508(13) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.521(10) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?

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
C4 S1 C3 90.36(15) . . ?
C5 S2 C6 90.34(14) . . ?
C35 S3 C34 90.30(14) . . ?
C36 S4 C37 90.06(14) . . ?
C2 C1 C4 113.9(3) . . ?
C2 C1 C9 135.6(3) . . ?
C4 C1 C9 110.5(3) . . ?
C1 C2 C3 112.1(3) . . ?
C1 C2 H2 123.9 . . ?
C3 C2 H2 123.9 . . ?
C10 C3 C2 126.3(3) . . ?
C10 C3 S1 121.5(2) . . ?
C2 C3 S1 112.2(2) . . ?
C5 C4 C1 109.0(3) . . ?
C5 C4 S1 139.6(2) . . ?
C1 C4 S1 111.5(2) . . ?
C4 C5 C8 109.4(3) . . ?
C4 C5 S2 139.0(2) . . ?
C8 C5 S2 111.6(2) . . ?
C13 C6 C7 127.3(3) . . ?
C13 C6 S2 120.9(2) . . ?
C7 C6 S2 111.8(2) . . ?
C8 C7 C6 112.0(3) . . ?
C8 C7 H7 124.0 . . ?
C6 C7 H7 124.0 . . ?
C7 C8 C5 114.2(3) . . ?
C7 C8 C9 134.8(3) . . ?
C5 C8 C9 111.0(3) . . ?
C8 C9 C1 100.1(2) . . ?
C8 C9 C24 112.8(2) . . ?
C1 C9 C24 111.9(3) . . ?
C8 C9 C16 111.2(3) . . ?
C1 C9 C16 110.7(2) . . ?
C24 C9 C16 109.9(2) . . ?
C3 C10 C12 121.1(3) . . ?
C3 C10 C11 121.0(3) . . ?
C12 C10 C11 117.8(3) . . ?
N1 C11 C10 179.2(4) . . ?
N2 C12 C10 176.7(5) . . ?
C6 C13 C15 120.2(3) . . ?
C6 C13 C14 121.4(3) . . ?
C15 C13 C14 118.4(3) . . ?
N3 C14 C13 179.3(3) . . ?
N4 C15 C13 176.3(3) . . ?
C17 C16 C9 114.6(2) . . ?
C17 C16 H16A 108.6 . . ?
C9 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C9 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 113.6(3) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 114.9(3) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 H19A 107.9 . . ?
C20 C19 H19A 107.9 . . ?
C18 C19 H19B 107.9 . . ?
C20 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C21 C20 C19 112.9(3) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 116.7(4) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 114.5(4) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C9 115.1(2) . . ?
C25 C24 H24A 108.5 . . ?
C9 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C9 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26A 109.0(3) . . ?
C24 C25 C26B 117.5(5) . . ?
C24 C25 H25A 109.9 . . ?
C26A C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26A C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 H25C 107.9 . . ?
C26B C25 H25C 107.9 . . ?
C24 C25 H25D 107.9 . . ?
C26B C25 H25D 107.9 . . ?
H25C C25 H25D 107.2 . . ?
C27A C26A C25 112.8(5) . . ?
C27A C26A H26A 109.0 . . ?
C25 C26A H26A 109.0 . . ?
C27A C26A H26B 109.0 . . ?
C25 C26A H26B 109.0 . . ?
H26A C26A H26B 107.8 . . ?
C28A C27A C26A 115.7(5) . . ?
C28A C27A H27A 108.4 . . ?
C26A C27A H27A 108.4 . . ?
C28A C27A H27B 108.4 . . ?
C26A C27A H27B 108.4 . . ?
H27A C27A H27B 107.4 . . ?
C29A C28A C27A 117.7(5) . . ?
C29A C28A H28A 107.9 . . ?
C27A C28A H28A 107.9 . . ?
C29A C28A H28B 107.9 . . ?
C27A C28A H28B 107.9 . . ?
H28A C28A H28B 107.2 . . ?
C28A C29A C30A 111.1(6) . . ?
C28A C29A H29A 109.4 . . ?
C30A C29A H29A 109.4 . . ?
C28A C29A H29B 109.4 . . ?
C30A C29A H29B 109.4 . . ?
H29A C29A H29B 108.0 . . ?
C31A C30A C29A 111.3(9) . . ?
C31A C30A H30A 109.4 . . ?
C29A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C29A C30A H30B 109.4 . . ?
H30A C30A H30B 108.0 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C27B C26B C25 116.0(8) . . ?
C27B C26B H26C 108.3 . . ?
C25 C26B H26C 108.3 . . ?
C27B C26B H26D 108.3 . . ?
C25 C26B H26D 108.3 . . ?
H26C C26B H26D 107.4 . . ?
C26B C27B C28B 113.4(9) . . ?
C26B C27B H27C 108.9 . . ?
C28B C27B H27C 108.9 . . ?
C26B C27B H27D 108.9 . . ?
C28B C27B H27D 108.9 . . ?
H27C C27B H27D 107.7 . . ?
C27B C28B C29B 114.3(9) . . ?
C27B C28B H28C 108.7 . . ?
C29B C28B H28C 108.7 . . ?
C27B C28B H28D 108.7 . . ?
C29B C28B H28D 108.7 . . ?
H28C C28B H28D 107.6 . . ?
C28B C29B C30B 114.9(11) . . ?
C28B C29B H29C 108.5 . . ?
C30B C29B H29C 108.5 . . ?
C28B C29B H29D 108.5 . . ?
C30B C29B H29D 108.5 . . ?
H29C C29B H29D 107.5 . . ?
C31B C30B C29B 106.5(12) . . ?
C31B C30B H30C 110.4 . . ?
C29B C30B H30C 110.4 . . ?
C31B C30B H30D 110.4 . . ?
C29B C30B H30D 110.4 . . ?
H30C C30B H30D 108.6 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C33 C32 C35 114.2(3) . . ?
C33 C32 C40 135.1(3) . . ?
C35 C32 C40 110.7(3) . . ?
C32 C33 C34 111.8(3) . . ?
C32 C33 H33 124.1 . . ?
C34 C33 H33 124.1 . . ?
C41 C34 C33 126.7(3) . . ?
C41 C34 S3 121.0(2) . . ?
C33 C34 S3 112.3(2) . . ?
C36 C35 C32 109.2(3) . . ?
C36 C35 S3 139.4(2) . . ?
C32 C35 S3 111.3(2) . . ?
C35 C36 C39 109.2(3) . . ?
C35 C36 S4 139.3(2) . . ?
C39 C36 S4 111.5(2) . . ?
C44 C37 C38 125.6(3) . . ?
C44 C37 S4 121.8(2) . . ?
C38 C37 S4 112.6(2) . . ?
C39 C38 C37 111.6(3) . . ?
C39 C38 H38 124.2 . . ?
C37 C38 H38 124.2 . . ?
C38 C39 C36 114.1(3) . . ?
C38 C39 C40 135.2(3) . . ?
C36 C39 C40 110.6(3) . . ?
C32 C40 C39 100.2(2) . . ?
C32 C40 C55 112.0(2) . . ?
C39 C40 C55 111.2(2) . . ?
C32 C40 C47 110.3(2) . . ?
C39 C40 C47 112.3(2) . . ?
C55 C40 C47 110.4(2) . . ?
C34 C41 C42 120.7(3) . . ?
C34 C41 C43 120.1(3) . . ?
C42 C41 C43 119.2(3) . . ?
N5 C42 C41 178.1(3) . . ?
N6 C43 C41 176.1(3) . . ?
C37 C44 C45 120.0(3) . . ?
C37 C44 C46 121.0(3) . . ?
C45 C44 C46 119.0(3) . . ?
N7 C45 C44 175.7(5) . . ?
N8 C46 C44 176.6(4) . . ?
C48 C47 C40 113.6(2) . . ?
C48 C47 H47A 108.8 . . ?
C40 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C40 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 112.6(3) . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 114.6(3) . . ?
C48 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 115.2(3) . . ?
C51 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 116.0(4) . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 C53 116.6(5) . . ?
C51 C52 H52A 108.2 . . ?
C53 C52 H52A 108.2 . . ?
C51 C52 H52B 108.2 . . ?
C53 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C52 112.7(4) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C40 114.2(2) . . ?
C56 C55 H55A 108.7 . . ?
C40 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C40 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C57A C56 C55 117.2(3) . . ?
C55 C56 C57B 104.3(3) . . ?
C57A C56 H56A 108.0 . . ?
C55 C56 H56A 108.0 . . ?
C57A C56 H56B 108.0 . . ?
C55 C56 H56B 108.0 . . ?
H56A C56 H56B 107.2 . . ?
C55 C56 H56C 110.9 . . ?
C57B C56 H56C 110.9 . . ?
C55 C56 H56D 110.9 . . ?
C57B C56 H56D 110.9 . . ?
H56C C56 H56D 108.9 . . ?
C56 C57A C58A 112.6(4) . . ?
C56 C57A H57A 109.1 . . ?
C58A C57A H57A 109.1 . . ?
C56 C57A H57B 109.1 . . ?
C58A C57A H57B 109.1 . . ?
H57A C57A H57B 107.8 . . ?
C57A C58A C59A 113.9(5) . . ?
C57A C58A H58A 108.8 . . ?
C59A C58A H58A 108.8 . . ?
C57A C58A H58B 108.8 . . ?
C59A C58A H58B 108.8 . . ?
H58A C58A H58B 107.7 . . ?
C60A C59A C58A 112.0(7) . . ?
C60A C59A H59A 109.2 . . ?
C58A C59A H59A 109.2 . . ?
C60A C59A H59B 109.2 . . ?
C58A C59A H59B 109.2 . . ?
H59A C59A H59B 107.9 . . ?
C61A C60A C59A 114.9(11) . . ?
C61A C60A H60A 108.5 . . ?
C59A C60A H60A 108.5 . . ?
C61A C60A H60B 108.5 . . ?
C59A C60A H60B 108.5 . . ?
H60A C60A H60B 107.5 . . ?
C62A C61A C60A 106.4(8) . . ?
C62A C61A H61A 110.4 . . ?
C60A C61A H61A 110.4 . . ?
C62A C61A H61B 110.4 . . ?
C60A C61A H61B 110.4 . . ?
H61A C61A H61B 108.6 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C58B C57B C56 117.7(6) . . ?
C58B C57B H57C 107.9 . . ?
C56 C57B H57C 107.9 . . ?
C58B C57B H57D 107.9 . . ?
C56 C57B H57D 107.9 . . ?
H57C C57B H57D 107.2 . . ?
C59B C58B C57B 111.8(7) . . ?
C59B C58B H58C 109.3 . . ?
C57B C58B H58C 109.3 . . ?
C59B C58B H58D 109.3 . . ?
C57B C58B H58D 109.3 . . ?
H58C C58B H58D 107.9 . . ?
C58B C59B C60B 113.0(9) . . ?
C58B C59B H59C 109.0 . . ?
C60B C59B H59C 109.0 . . ?
C58B C59B H59D 109.0 . . ?
C60B C59B H59D 109.0 . . ?
H59C C59B H59D 107.8 . . ?
C61B C60B C59B 114.2(12) . . ?
C61B C60B H60C 108.7 . . ?
C59B C60B H60C 108.7 . . ?
C61B C60B H60D 108.7 . . ?
C59B C60B H60D 108.7 . . ?
H60C C60B H60D 107.6 . . ?
C60B C61B C62B 115.4(10) . . ?
C60B C61B H61C 108.4 . . ?
C62B C61B H61C 108.4 . . ?
C60B C61B H61D 108.4 . . ?
C62B C61B H61D 108.4 . . ?
H61C C61B H61D 107.5 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_PC_21_Pr_Sub_(CPTQ-Pr)
_database_code_depnum_ccdc_archive 'CCDC 2011167'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
2,2'-(4,4-dipropyl-2H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6(4H)-diylidene)dimalononitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 N4 S2'
_chemical_formula_sum            'C21 H16 N4 S2'
_chemical_formula_weight         388.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.0883(9)
_cell_length_b                   9.7191(11)
_cell_length_c                   12.9959(15)
_cell_angle_alpha                95.349(4)
_cell_angle_beta                 103.060(4)
_cell_angle_gamma                96.387(4)
_cell_volume                     981.60(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9221
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      72.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    2.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13273
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.517
_diffrn_reflns_theta_max         72.520
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3833
_reflns_number_gt                3536
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0355P)²+0.3456P] 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         3833
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.35658(16) 0.24050(14) 0.22105(10) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.42439(17) 0.12915(14) 0.18591(10) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.433771 0.108571 0.114714 0.022 Uiso 1 1 calc R U . . .
C3 C 0.48038(17) 0.04599(14) 0.26956(10) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.35427(16) 0.25020(14) 0.33232(10) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.29495(16) 0.37173(14) 0.36021(10) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.19343(17) 0.59962(14) 0.39708(11) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.20236(17) 0.57072(14) 0.28778(11) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.173571 0.631930 0.235607 0.022 Uiso 1 1 calc R U . . .
C8 C 0.25655(16) 0.44621(14) 0.26813(10) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.29318(17) 0.36591(14) 0.17183(10) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.56361(18) -0.06893(15) 0.25979(11) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.60053(19) -0.11036(15) 0.16001(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.6169(2) -0.14746(15) 0.34605(12) 0.0246(3) Uani 1 1 d . . . . .
C13 C 0.13835(17) 0.71570(15) 0.44053(11) 0.0205(3) Uani 1 1 d . . . . .
C14 C 0.07995(19) 0.81941(15) 0.37445(12) 0.0247(3) Uani 1 1 d . . . . .
C15 C 0.13657(18) 0.73567(15) 0.55066(12) 0.0233(3) Uani 1 1 d . . . . .
C16 C 0.13203(17) 0.32538(14) 0.07908(10) 0.0193(3) Uani 1 1 d . . . . .
H16A H 0.088094 0.411952 0.057260 0.023 Uiso 1 1 calc R U . . .
H16B H 0.166472 0.278715 0.017730 0.023 Uiso 1 1 calc R U . . .
C17 C -0.01305(18) 0.23031(16) 0.10322(12) 0.0244(3) Uani 1 1 d . . . . .
H17A H -0.052975 0.277602 0.162100 0.029 Uiso 1 1 calc R U . . .
H17B H 0.029536 0.143942 0.126593 0.029 Uiso 1 1 calc R U . . .
C18 C -0.1631(2) 0.19261(19) 0.00535(14) 0.0349(4) Uani 1 1 d . . . . .
H18A H -0.123876 0.145467 -0.052907 0.052 Uiso 1 1 calc R U . . .
H18B H -0.207608 0.277813 -0.016586 0.052 Uiso 1 1 calc R U . . .
H18C H -0.254030 0.130404 0.022884 0.052 Uiso 1 1 calc R U . . .
C19 C 0.43865(17) 0.44693(14) 0.13317(10) 0.0180(3) Uani 1 1 d . . . . .
H19A H 0.461388 0.389255 0.072284 0.022 Uiso 1 1 calc R U . . .
H19B H 0.399568 0.533233 0.107295 0.022 Uiso 1 1 calc R U . . .
C20 C 0.60582(18) 0.48617(16) 0.21880(11) 0.0229(3) Uani 1 1 d . . . . .
H20A H 0.587907 0.555218 0.274847 0.027 Uiso 1 1 calc R U . . .
H20B H 0.636681 0.402069 0.252099 0.027 Uiso 1 1 calc R U . . .
C21 C 0.75288(19) 0.54672(16) 0.17504(13) 0.0264(3) Uani 1 1 d . . . . .
H21A H 0.776692 0.476436 0.123153 0.040 Uiso 1 1 calc R U . . .
H21B H 0.855116 0.574293 0.233412 0.040 Uiso 1 1 calc R U . . .
H21C H 0.721929 0.628581 0.140241 0.040 Uiso 1 1 calc R U . . .
N1 N 0.62530(19) -0.13973(15) 0.07769(10) 0.0311(3) Uani 1 1 d . . . . .
N2 N 0.6556(2) -0.21059(15) 0.41603(11) 0.0348(3) Uani 1 1 d . . . . .
N3 N 0.0335(2) 0.89950(15) 0.31839(13) 0.0371(3) Uani 1 1 d . . . . .
N4 N 0.13862(17) 0.74912(15) 0.63979(11) 0.0309(3) Uani 1 1 d . . . . .
S1 S 0.43764(4) 0.11063(3) 0.39028(2) 0.01710(9) Uani 1 1 d . . . . .
S2 S 0.25994(4) 0.46507(3) 0.47228(2) 0.01777(9) 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
C1 C2 1.3541(19) . ?
C1 C4 1.4449(18) . ?
C1 C9 1.5146(18) . ?
C2 C3 1.4363(18) . ?
C2 H2 0.9500 . ?
C3 C10 1.377(2) . ?
C3 S1 1.7565(13) . ?
C4 C5 1.3716(19) . ?
C4 S1 1.7397(13) . ?
C5 C8 1.4478(18) . ?
C5 S2 1.7384(14) . ?
C6 C13 1.377(2) . ?
C6 C7 1.4417(19) . ?
C6 S2 1.7640(14) . ?
C7 C8 1.3537(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.5165(18) . ?
C9 C19 1.5466(18) . ?
C9 C16 1.5473(18) . ?
C10 C11 1.4273(19) . ?
C10 C12 1.428(2) . ?
C11 N1 1.148(2) . ?
C12 N2 1.149(2) . ?
C13 C15 1.430(2) . ?
C13 C14 1.435(2) . ?
C14 N3 1.151(2) . ?
C15 N4 1.150(2) . ?
C16 C17 1.5194(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5292(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.516(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C2 C1 C4 114.52(12) . . ?
C2 C1 C9 134.23(12) . . ?
C4 C1 C9 111.06(11) . . ?
C1 C2 C3 111.66(12) . . ?
C1 C2 H2 124.2 . . ?
C3 C2 H2 124.2 . . ?
C10 C3 C2 125.11(12) . . ?
C10 C3 S1 122.55(10) . . ?
C2 C3 S1 112.30(10) . . ?
C5 C4 C1 109.08(12) . . ?
C5 C4 S1 139.87(10) . . ?
C1 C4 S1 110.93(10) . . ?
C4 C5 C8 109.19(12) . . ?
C4 C5 S2 139.42(11) . . ?
C8 C5 S2 111.33(10) . . ?
C13 C6 C7 125.83(13) . . ?
C13 C6 S2 122.34(11) . . ?
C7 C6 S2 111.83(10) . . ?
C8 C7 C6 112.14(12) . . ?
C8 C7 H7 123.9 . . ?
C6 C7 H7 123.9 . . ?
C7 C8 C5 114.12(12) . . ?
C7 C8 C9 135.06(12) . . ?
C5 C8 C9 110.79(11) . . ?
C1 C9 C8 99.88(10) . . ?
C1 C9 C19 109.42(11) . . ?
C8 C9 C19 111.53(11) . . ?
C1 C9 C16 112.56(11) . . ?
C8 C9 C16 112.77(11) . . ?
C19 C9 C16 110.29(10) . . ?
C3 C10 C11 118.86(12) . . ?
C3 C10 C12 122.63(13) . . ?
C11 C10 C12 118.50(12) . . ?
N1 C11 C10 176.91(15) . . ?
N2 C12 C10 178.21(17) . . ?
C6 C13 C15 121.54(13) . . ?
C6 C13 C14 119.81(13) . . ?
C15 C13 C14 118.65(13) . . ?
N3 C14 C13 177.59(16) . . ?
N4 C15 C13 178.02(16) . . ?
C17 C16 C9 115.45(11) . . ?
C17 C16 H16A 108.4 . . ?
C9 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C9 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 111.21(12) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C9 113.88(11) . . ?
C20 C19 H19A 108.8 . . ?
C9 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C9 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 112.70(12) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 S1 C3 90.54(6) . . ?
C5 S2 C6 90.57(6) . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_PC_21_Ph_Subl_(CPTQ-Ph)
_database_code_depnum_ccdc_archive 'CCDC 2011166'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
2,2'-(4,4-diphenyl-2H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6(4H)-diylidene)dimalononitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H12 N4 S2'
_chemical_formula_sum            'C27 H12 N4 S2'
_chemical_formula_weight         456.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   15.1209(7)
_cell_length_b                   10.3600(5)
_cell_length_c                   16.1591(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.608(2)
_cell_angle_gamma                90
_cell_volume                     2243.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      72.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.330
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29324
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         72.157
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4422
_reflns_number_gt                3905
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0308P)²+1.4128P] 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         4422
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_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 0.24270(12) 0.74239(16) 0.66724(11) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.25687(12) 0.86688(16) 0.69582(11) 0.0166(3) Uani 1 1 d . . . . .
H2 H 0.308324 0.920405 0.696726 0.020 Uiso 1 1 calc R U . . .
C3 C 0.18463(12) 0.90830(16) 0.72462(11) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.15840(11) 0.68160(16) 0.67079(11) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.14770(12) 0.55817(16) 0.63744(11) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.12998(12) 0.34716(16) 0.56006(11) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.21227(12) 0.42014(16) 0.56330(11) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.253704 0.392353 0.537012 0.021 Uiso 1 1 calc R U . . .
C8 C 0.22323(11) 0.53326(15) 0.60847(11) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.29827(12) 0.64367(15) 0.63787(11) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.18002(12) 1.02776(16) 0.76004(11) 0.0185(3) Uani 1 1 d . . . . .
C11 C 0.25024(14) 1.12679(17) 0.77069(13) 0.0246(4) Uani 1 1 d . . . . .
C12 C 0.10561(13) 1.05652(15) 0.78878(12) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.10007(12) 0.22687(16) 0.52112(12) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.14863(12) 0.16603(16) 0.47335(12) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.01941(13) 0.16260(16) 0.52712(12) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.32135(12) 0.68410(16) 0.55891(11) 0.0165(3) Uani 1 1 d . . . . .
C17 C 0.39073(14) 0.61195(17) 0.54393(13) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.421700 0.539043 0.582090 0.029 Uiso 1 1 calc R U . . .
C18 C 0.41464(14) 0.64603(18) 0.47378(13) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.462026 0.596657 0.464149 0.032 Uiso 1 1 calc R U . . .
C19 C 0.36953(13) 0.75206(17) 0.41764(12) 0.0221(4) Uani 1 1 d . . . . .
H19 H 0.386894 0.776494 0.370364 0.027 Uiso 1 1 calc R U . . .
C20 C 0.29922(13) 0.82208(17) 0.43071(11) 0.0209(3) Uani 1 1 d . . . . .
H20 H 0.267570 0.893952 0.391593 0.025 Uiso 1 1 calc R U . . .
C21 C 0.27435(12) 0.78816(16) 0.50077(11) 0.0180(3) Uani 1 1 d . . . . .
H21 H 0.225308 0.836119 0.508784 0.022 Uiso 1 1 calc R U . . .
C22 C 0.39446(11) 0.60897(15) 0.72724(11) 0.0152(3) Uani 1 1 d . . . . .
C23 C 0.39999(12) 0.50238(16) 0.78226(11) 0.0183(3) Uani 1 1 d . . . . .
H23 H 0.345113 0.444626 0.762297 0.022 Uiso 1 1 calc R U . . .
C24 C 0.48544(13) 0.48019(17) 0.86622(12) 0.0225(4) Uani 1 1 d . . . . .
H24 H 0.488549 0.407544 0.903354 0.027 Uiso 1 1 calc R U . . .
C25 C 0.56593(13) 0.56365(18) 0.89581(12) 0.0242(4) Uani 1 1 d . . . . .
H25 H 0.623867 0.549072 0.953507 0.029 Uiso 1 1 calc R U . . .
C26 C 0.56150(13) 0.66884(18) 0.84063(13) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.617141 0.725222 0.860169 0.029 Uiso 1 1 calc R U . . .
C27 C 0.47627(12) 0.69201(17) 0.75715(12) 0.0198(3) Uani 1 1 d . . . . .
H27 H 0.473595 0.764684 0.720202 0.024 Uiso 1 1 calc R U . . .
N1 N 0.30644(14) 1.20624(17) 0.77882(15) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.04646(12) 1.07822(15) 0.81258(12) 0.0275(3) Uani 1 1 d . . . . .
N3 N 0.18951(12) 0.12230(16) 0.43531(12) 0.0302(4) Uani 1 1 d . . . . .
N4 N -0.04472(12) 0.11583(15) 0.53535(13) 0.0308(4) Uani 1 1 d . . . . .
S1 S 0.09907(3) 0.78620(4) 0.71300(3) 0.01657(10) Uani 1 1 d . . . . .
S2 S 0.06767(3) 0.42778(4) 0.61394(3) 0.01780(10) 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
C1 C2 1.353(2) . ?
C1 C4 1.447(2) . ?
C1 C9 1.532(2) . ?
C2 C3 1.437(2) . ?
C2 H2 0.9500 . ?
C3 C10 1.379(2) . ?
C3 S1 1.7561(16) . ?
C4 C5 1.368(2) . ?
C4 S1 1.7353(16) . ?
C5 C8 1.444(2) . ?
C5 S2 1.7342(16) . ?
C6 C13 1.375(2) . ?
C6 C7 1.436(2) . ?
C6 S2 1.7617(17) . ?
C7 C8 1.350(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.524(2) . ?
C9 C16 1.529(2) . ?
C9 C22 1.544(2) . ?
C10 C11 1.428(2) . ?
C10 C12 1.433(2) . ?
C11 N1 1.146(2) . ?
C12 N2 1.148(2) . ?
C13 C15 1.432(2) . ?
C13 C14 1.435(2) . ?
C14 N3 1.148(2) . ?
C15 N4 1.146(2) . ?
C16 C21 1.390(2) . ?
C16 C17 1.398(2) . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.396(2) . ?
C22 C27 1.396(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C4 113.86(14) . . ?
C2 C1 C9 135.99(15) . . ?
C4 C1 C9 109.97(13) . . ?
C1 C2 C3 111.79(14) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
C10 C3 C2 126.49(15) . . ?
C10 C3 S1 120.96(12) . . ?
C2 C3 S1 112.53(12) . . ?
C5 C4 C1 109.68(14) . . ?
C5 C4 S1 138.63(13) . . ?
C1 C4 S1 111.67(12) . . ?
C4 C5 C8 109.14(14) . . ?
C4 C5 S2 139.25(13) . . ?
C8 C5 S2 111.49(12) . . ?
C13 C6 C7 126.14(15) . . ?
C13 C6 S2 121.20(13) . . ?
C7 C6 S2 112.65(12) . . ?
C8 C7 C6 111.35(14) . . ?
C8 C7 H7 124.3 . . ?
C6 C7 H7 124.3 . . ?
C7 C8 C5 114.40(14) . . ?
C7 C8 C9 135.03(15) . . ?
C5 C8 C9 110.57(13) . . ?
C8 C9 C16 111.74(13) . . ?
C8 C9 C1 99.30(12) . . ?
C16 C9 C1 116.47(13) . . ?
C8 C9 C22 111.07(13) . . ?
C16 C9 C22 111.34(13) . . ?
C1 C9 C22 106.26(12) . . ?
C3 C10 C11 121.13(15) . . ?
C3 C10 C12 121.29(15) . . ?
C11 C10 C12 117.58(15) . . ?
N1 C11 C10 179.7(2) . . ?
N2 C12 C10 179.11(19) . . ?
C6 C13 C15 120.04(15) . . ?
C6 C13 C14 120.18(15) . . ?
C15 C13 C14 119.78(15) . . ?
N3 C14 C13 177.05(19) . . ?
N4 C15 C13 176.42(19) . . ?
C21 C16 C17 119.18(15) . . ?
C21 C16 C9 122.25(14) . . ?
C17 C16 C9 118.56(14) . . ?
C18 C17 C16 120.46(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.09(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.75(16) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.55(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.93(15) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C27 119.01(15) . . ?
C23 C22 C9 122.17(14) . . ?
C27 C22 C9 118.67(14) . . ?
C24 C23 C22 120.40(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.23(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.65(16) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.40(16) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.29(16) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C4 S1 C3 90.14(8) . . ?
C5 S2 C6 89.93(8) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.047

