# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_tkc_homo_penta
_database_code_depnum_ccdc_archive 'CCDC 1888886'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.3(C148 H128 N4 S6)'
_chemical_formula_sum            'C44.40 H38.40 N1.20 S1.80'
_chemical_formula_weight         646.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                   28.8585(6)
_cell_length_b                   28.8585(6)
_cell_length_c                   37.6170(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27130.8(12)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    19727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6090
_cell_measurement_theta_min      2.9020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            18453
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.407
_diffrn_reflns_theta_min         2.940
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                10585
_reflns_number_total             18452
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.023
_refine_ls_abs_structure_details 
;
 Flack x determined using 3450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         18452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      0.828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C23(H23), C10(H10), C43(H43), C18(H18), C25(H25), C9(H9),
 C68(H68), C17(H17), C70(H70), C27(H27), C5(H5), C45(H45), C59(H59), C4(H4),
 C61(H61), C56(H56), C52(H52), C29(H29), C28(H28), C31(H31), C55(H55), C53(H53),
  C54(H54), C30(H30), C36(H36), C34(H34)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C64(H64A,H64B,H64C), C48(H48A,H48B,H48C), C63(H63A,H63B,
 H63C), C73(H73A,H73B,H73C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C65(H65A,
 H65B,H65C), C49(H49A,H49B,H49C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76919(4) 1.000000 0.500000 0.0600(3) Uani 1 2 d S T P . .
S2 S 0.54185(3) 0.91437(3) 0.55407(2) 0.06296(19) Uani 1 1 d . . . . .
S3 S 0.67249(4) 0.83624(2) 0.666667 0.0644(3) Uani 1 2 d S T P . .
S4 S 0.89528(3) 0.87571(3) 0.60883(2) 0.0717(2) Uani 1 1 d . . . . .
N1 N 0.59784(9) 0.86401(9) 0.53048(6) 0.0580(6) Uani 1 1 d . . . . .
N2 N 0.79549(10) 0.78251(9) 0.63015(7) 0.0656(6) Uani 1 1 d . . . . .
C66 C 0.64800(11) 0.72323(11) 0.64810(7) 0.0548(7) Uani 1 1 d . . . . .
C2 C 0.68813(11) 0.89641(12) 0.50937(6) 0.0542(7) Uani 1 1 d . . . . .
C41 C 0.73136(12) 0.88195(11) 0.50550(7) 0.0592(7) Uani 1 1 d . . . . .
C13 C 0.66895(11) 0.97393(10) 0.50371(7) 0.0571(7) Uani 1 1 d . . . . .
H13 H 0.631557 0.954425 0.508210 0.068 Uiso 1 1 calc R . . . .
C46 C 0.74584(12) 0.87194(13) 0.47381(7) 0.0636(8) Uani 1 1 d . . . . .
C67 C 0.62373(12) 0.70448(13) 0.68046(8) 0.0693(8) Uani 1 1 d . . . . .
C12 C 0.51740(11) 0.98983(11) 0.57444(6) 0.0542(7) Uani 1 1 d . . . . .
C22 C 0.95949(12) 0.84233(12) 0.59708(7) 0.0603(7) Uani 1 1 d . . . . .
H22 H 0.974043 0.819507 0.593778 0.072 Uiso 1 1 calc R . . . .
C11 C 0.50053(11) 0.93381(12) 0.57498(7) 0.0606(7) Uani 1 1 d . . . . .
C42 C 0.75212(12) 0.87453(12) 0.53844(7) 0.0619(7) Uani 1 1 d . . . . .
C1 C 0.70224(12) 0.94917(13) 0.50437(7) 0.0615(7) Uani 1 1 d . . . . .
C57 C 0.89156(13) 0.73067(12) 0.61529(8) 0.0658(8) Uani 1 1 d . . . . .
C19 C 0.81765(11) 0.74996(12) 0.62552(8) 0.0618(8) Uani 1 1 d . . . . .
C24 C 0.96107(12) 0.92287(12) 0.59679(7) 0.0610(7) Uani 1 1 d . . . . .
C23 C 0.98998(12) 0.89817(12) 0.59080(8) 0.0673(8) Uani 1 1 d . . . . .
H23 H 1.026278 0.916193 0.583295 0.081 Uiso 1 1 calc R . . . .
C20 C 0.87093(12) 0.76860(12) 0.61556(8) 0.0663(8) Uani 1 1 d . . . . .
C8 C 0.49752(12) 0.84639(13) 0.56106(8) 0.0660(8) Uani 1 1 d . . . . .
C71 C 0.62201(13) 0.70669(12) 0.61716(8) 0.0676(8) Uani 1 1 d . . . . .
C16 C 0.74453(12) 0.75019(12) 0.63998(8) 0.0658(8) Uani 1 1 d . . . . .
C3 C 0.63576(13) 0.85591(12) 0.51736(8) 0.0647(8) Uani 1 1 d . . . . .
C10 C 0.45613(12) 0.88984(14) 0.58667(8) 0.0700(8) Uani 1 1 d . . . . .
H10 H 0.428396 0.891916 0.598859 0.084 Uiso 1 1 calc R . . . .
C50 C 0.97435(11) 0.97930(12) 0.59692(7) 0.0612(7) Uani 1 1 d . . . . .
C43 C 0.78977(13) 0.85730(13) 0.53546(10) 0.0794(10) Uani 1 1 d . . . . .
H43 H 0.803470 0.850705 0.556632 0.095 Uiso 1 1 calc R . . . .
C7 C 0.50642(12) 0.80495(12) 0.54982(8) 0.0673(8) Uani 1 1 d . . . . .
C18 C 0.77838(13) 0.69598(12) 0.63428(9) 0.0781(9) Uani 1 1 d . . . . .
H18 H 0.784084 0.666292 0.634761 0.094 Uiso 1 1 calc R . . . .
C14 C 0.72082(12) 0.81748(12) 0.65660(7) 0.0625(8) Uani 1 1 d . . . . .
C21 C 0.90860(13) 0.82340(12) 0.60804(7) 0.0666(8) Uani 1 1 d . . . . .
C15 C 0.70718(12) 0.76660(12) 0.64862(8) 0.0661(8) Uani 1 1 d . . . . .
C25 C 0.77359(12) 0.86374(11) 0.66154(8) 0.0683(8) Uani 1 1 d . . . . .
H25 H 0.805565 0.862516 0.658047 0.082 Uiso 1 1 calc R . . . .
C26 C 0.57628(12) 1.02753(13) 0.57323(7) 0.0648(8) Uani 1 1 d . . . . .
C9 C 0.45360(13) 0.84236(17) 0.57989(8) 0.0794(10) Uani 1 1 d . . . . .
H9 H 0.424397 0.809038 0.587300 0.095 Uiso 1 1 calc R . . . .
C58 C 0.88461(14) 0.70096(14) 0.58499(10) 0.0826(10) Uani 1 1 d . . . . .
C68 C 0.56918(13) 0.66642(13) 0.67925(9) 0.0784(9) Uani 1 1 d . . . . .
H68 H 0.550789 0.653295 0.701146 0.094 Uiso 1 1 calc R . . . .
C17 C 0.73424(14) 0.69461(12) 0.64137(9) 0.0737(9) Uani 1 1 d . . . . .
H17 H 0.700984 0.663544 0.646561 0.088 Uiso 1 1 calc R . . . .
C62 C 0.91602(14) 0.72473(14) 0.64611(8) 0.0745(9) Uani 1 1 d . . . . .
C51 C 0.92721(13) 0.98764(12) 0.59734(9) 0.0689(8) Uani 1 1 d . . . . .
C70 C 0.56679(14) 0.66791(14) 0.61693(9) 0.0816(9) Uani 1 1 d . . . . .
H70 H 0.547767 0.656353 0.595117 0.098 Uiso 1 1 calc R . . . .
C69 C 0.54105(13) 0.64718(13) 0.64877(9) 0.0765(9) Uani 1 1 d . . . . .
C27 C 0.59931(15) 1.06151(15) 0.54348(8) 0.0793(10) Uani 1 1 d . . . . .
H27 H 0.577772 1.057762 0.523377 0.095 Uiso 1 1 calc R . . . .
C6 C 0.55376(13) 0.81322(13) 0.53521(9) 0.0736(9) Uani 1 1 d . . . . .
C44 C 0.80754(14) 0.84960(13) 0.50356(10) 0.0776(9) Uani 1 1 d . . . . .
C47 C 0.72180(14) 0.87729(14) 0.44013(7) 0.0790(10) Uani 1 1 d . . . . .
H47A H 0.685061 0.847383 0.437996 0.118 Uiso 1 1 calc GR . . . .
H47B H 0.743013 0.876890 0.419904 0.118 Uiso 1 1 calc GR . . . .
H47C H 0.721519 0.911101 0.440310 0.118 Uiso 1 1 calc GR . . . .
C5 C 0.56516(14) 0.77087(13) 0.52423(10) 0.0860(10) Uani 1 1 d . . . . .
H5 H 0.541300 0.733322 0.524633 0.103 Uiso 1 1 calc R . . . .
C45 C 0.78472(14) 0.85602(13) 0.47152(10) 0.0800(10) Uani 1 1 d . . . . .
H45 H 0.795533 0.849668 0.449053 0.096 Uiso 1 1 calc R . . . .
C59 C 0.90509(16) 0.66467(14) 0.58513(10) 0.0908(11) Uani 1 1 d . . . . .
H59 H 0.902632 0.644877 0.564341 0.109 Uiso 1 1 calc R . . . .
C4 C 0.61587(14) 0.79639(12) 0.51366(9) 0.0742(9) Uani 1 1 d . . . . .
H4 H 0.635849 0.780535 0.505393 0.089 Uiso 1 1 calc R . . . .
C32 C 0.46138(15) 0.74792(15) 0.55340(13) 0.0954(12) Uani 1 1 d . . . . .
C64 C 0.85975(16) 0.70680(14) 0.55137(8) 0.0906(11) Uani 1 1 d . . . . .
H64A H 0.821385 0.692593 0.555157 0.136 Uiso 1 1 calc GR . . . .
H64B H 0.864922 0.686883 0.532161 0.136 Uiso 1 1 calc GR . . . .
H64C H 0.876755 0.744710 0.544895 0.136 Uiso 1 1 calc GR . . . .
C60 C 0.92840(17) 0.65860(16) 0.61560(11) 0.0920(11) Uani 1 1 d . . . . .
C61 C 0.93310(16) 0.68618(15) 0.64336(11) 0.0902(11) Uani 1 1 d . . . . .
H61 H 0.949180 0.680596 0.663721 0.108 Uiso 1 1 calc R . . . .
C56 C 0.90179(15) 0.98300(14) 0.56666(10) 0.0922(11) Uani 1 1 d . . . . .
H56 H 0.911533 0.972399 0.545327 0.111 Uiso 1 1 calc R . . . .
C52 C 0.91487(14) 1.00520(14) 0.62882(10) 0.0804(9) Uani 1 1 d . . . . .
H52 H 0.934402 1.008868 0.649981 0.096 Uiso 1 1 calc R . . . .
C33 C 0.42955(16) 0.72162(15) 0.52390(13) 0.0964(12) Uani 1 1 d . . . . .
C48 C 0.73429(13) 0.88357(14) 0.57387(7) 0.0753(9) Uani 1 1 d . . . . .
H48A H 0.734323 0.917539 0.573511 0.113 Uiso 1 1 calc GR . . . .
H48B H 0.758826 0.884833 0.592361 0.113 Uiso 1 1 calc GR . . . .
H48C H 0.698069 0.854250 0.578928 0.113 Uiso 1 1 calc GR . . . .
C63 C 0.91968(17) 0.75474(16) 0.67885(8) 0.0946(12) Uani 1 1 d . . . . .
H63A H 0.936890 0.793017 0.673395 0.142 Uiso 1 1 calc GR . . . .
H63B H 0.940909 0.748721 0.696650 0.142 Uiso 1 1 calc GR . . . .
H63C H 0.883661 0.742362 0.688197 0.142 Uiso 1 1 calc GR . . . .
C29 C 0.68392(17) 1.10294(16) 0.57128(12) 0.0990(12) Uani 1 1 d . . . . .
H29 H 0.720919 1.128984 0.571020 0.119 Uiso 1 1 calc R . . . .
C73 C 0.65036(14) 0.72019(15) 0.71587(8) 0.0911(12) Uani 1 1 d . . . . .
H73A H 0.687294 0.727591 0.713768 0.137 Uiso 1 1 calc GR . . . .
H73B H 0.630881 0.690952 0.732828 0.137 Uiso 1 1 calc GR . . . .
H73C H 0.650403 0.752344 0.724298 0.137 Uiso 1 1 calc GR . . . .
C28 C 0.65378(16) 1.10072(13) 0.54348(11) 0.0850(11) Uani 1 1 d . . . . .
H28 H 0.668918 1.125094 0.524232 0.102 Uiso 1 1 calc R . . . .
C31 C 0.60859(14) 1.03119(15) 0.60050(10) 0.0962(12) Uani 1 1 d . . . . .
H31 H 0.594238 1.007869 0.620338 0.115 Uiso 1 1 calc R . . . .
C72 C 0.65114(18) 0.72755(16) 0.58212(9) 0.1059(14) Uani 1 1 d . . . . .
H72A H 0.664032 0.765974 0.580234 0.159 Uiso 1 1 calc GR . . . .
H72B H 0.626605 0.708714 0.562426 0.159 Uiso 1 1 calc GR . . . .
H72C H 0.681596 0.721439 0.581045 0.159 Uiso 1 1 calc GR . . . .
C55 C 0.85847(19) 0.99500(18) 0.56759(16) 0.1204(18) Uani 1 1 d . . . . .
H55 H 0.836849 0.989365 0.547203 0.144 Uiso 1 1 calc R . . . .
C53 C 0.87382(17) 1.01718(16) 0.62881(16) 0.1177(17) Uani 1 1 d . . . . .
H53 H 0.863297 1.027167 0.650073 0.141 Uiso 1 1 calc R . . . .
C37 C 0.45562(19) 0.7226(2) 0.58564(11) 0.1073(14) Uani 1 1 d . . . . .
C54 C 0.8496(2) 1.01419(18) 0.5978(2) 0.147(3) Uani 1 1 d . . . . .
H54 H 0.824511 1.026398 0.597144 0.176 Uiso 1 1 calc R . . . .
C74 C 0.48217(14) 0.60438(15) 0.64767(11) 0.1062(13) Uani 1 1 d . . . . .
H74A H 0.476965 0.572499 0.660397 0.159 Uiso 1 1 calc GR . . . .
H74B H 0.470814 0.595046 0.622889 0.159 Uiso 1 1 calc GR . . . .
H74C H 0.460804 0.618047 0.659001 0.159 Uiso 1 1 calc GR . . . .
C30 C 0.66445(17) 1.07026(19) 0.59941(10) 0.1077(14) Uani 1 1 d . . . . .
H30 H 0.687385 1.072954 0.618392 0.129 Uiso 1 1 calc R . . . .
C65 C 0.9497(2) 0.61764(18) 0.61475(14) 0.1404(19) Uani 1 1 d . . . . .
H65A H 0.923025 0.584326 0.603368 0.211 Uiso 1 1 calc GR . . . .
H65B H 0.956104 0.610104 0.639099 0.211 Uiso 1 1 calc GR . . . .
H65C H 0.983222 0.633128 0.601250 0.211 Uiso 1 1 calc GR . . . .
C49 C 0.84975(17) 0.83218(19) 0.50305(11) 0.1149(14) Uani 1 1 d . . . . .
H49A H 0.884306 0.862077 0.510671 0.172 Uiso 1 1 calc GR . . . .
H49B H 0.853017 0.821430 0.478893 0.172 Uiso 1 1 calc GR . . . .
H49C H 0.838927 0.801904 0.519274 0.172 Uiso 1 1 calc GR . . . .
C38 C 0.4925(2) 0.74690(19) 0.61615(11) 0.1297(17) Uani 1 1 d . . . . .
H38A H 0.529587 0.762372 0.607920 0.195 Uiso 1 1 calc GR . . . .
H38B H 0.485097 0.719319 0.634024 0.195 Uiso 1 1 calc GR . . . .
H38C H 0.487383 0.775049 0.626686 0.195 Uiso 1 1 calc GR . . . .
C36 C 0.4139(2) 0.66591(19) 0.58710(18) 0.1326(19) Uani 1 1 d . . . . .
H36 H 0.409688 0.646470 0.608393 0.159 Uiso 1 1 calc R . . . .
C39 C 0.4357(2) 0.7497(2) 0.48996(12) 0.1283(16) Uani 1 1 d . . . . .
H39A H 0.435541 0.783068 0.494419 0.192 Uiso 1 1 calc GR . . . .
H39B H 0.405963 0.726836 0.474099 0.192 Uiso 1 1 calc GR . . . .
H39C H 0.469598 0.757784 0.478791 0.192 Uiso 1 1 calc GR . . . .
C35 C 0.3833(2) 0.6419(2) 0.5610(2) 0.149(2) Uani 1 1 d . . . . .
C34 C 0.38806(19) 0.6679(2) 0.52636(17) 0.1415(19) Uani 1 1 d . . . . .
H34 H 0.364783 0.649690 0.507040 0.170 Uiso 1 1 calc R . . . .
C40 C 0.3380(2) 0.5808(2) 0.5615(2) 0.255(5) Uani 1 1 d . . . . .
H40A H 0.348623 0.560871 0.577414 0.382 Uiso 1 1 calc GR . . . .
H40B H 0.332831 0.566053 0.537425 0.382 Uiso 1 1 calc GR . . . .
H40C H 0.304417 0.577701 0.569984 0.382 Uiso 1 1 calc GR . . . .


_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 C1 1.754(3) 8_676 ?
S1 C1 1.754(3) . ?
S2 C11 1.739(3) . ?
S2 C8 1.745(3) . ?
S3 C14 1.771(3) . ?
S3 C14 1.771(3) 12_566 ?
S4 C24 1.755(3) . ?
S4 C21 1.734(3) . ?
N1 C3 1.323(4) . ?
N1 C6 1.390(4) . ?
N2 C19 1.386(4) . ?
N2 C16 1.341(4) . ?
C66 C67 1.373(4) . ?
C66 C71 1.337(4) . ?
C66 C15 1.532(4) . ?
C2 C41 1.507(4) . ?
C2 C1 1.378(4) . ?
C2 C3 1.405(4) . ?
C41 C46 1.341(4) . ?
C41 C42 1.438(4) . ?
C13 C13 1.333(5) 8_676 ?
C13 H13 0.9500 . ?
C13 C1 1.456(4) . ?
C46 C47 1.489(4) . ?
C46 C45 1.412(4) . ?
C67 C68 1.399(4) . ?
C67 C73 1.491(4) . ?
C12 C12 1.394(5) 4_675 ?
C12 C11 1.437(4) . ?
C12 C26 1.491(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.417(4) . ?
C22 C21 1.350(4) . ?
C11 C10 1.349(4) . ?
C42 C43 1.407(4) . ?
C42 C48 1.498(4) . ?
C57 C20 1.485(4) . ?
C57 C58 1.379(4) . ?
C57 C62 1.412(4) . ?
C19 C20 1.403(4) . ?
C19 C18 1.433(4) . ?
C24 C23 1.360(4) . ?
C24 C50 1.475(4) . ?
C23 H23 0.9500 . ?
C20 C21 1.430(4) . ?
C8 C7 1.408(4) . ?
C8 C9 1.405(4) . ?
C71 C70 1.417(5) . ?
C71 C72 1.517(5) . ?
C16 C15 1.415(4) . ?
C16 C17 1.479(4) . ?
C3 C4 1.521(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.359(5) . ?
C50 C50 1.360(5) 4_775 ?
C50 C51 1.495(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(4) . ?
C7 C6 1.378(4) . ?
C7 C32 1.509(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.283(4) . ?
C14 C15 1.350(4) . ?
C14 C25 1.450(4) . ?
C25 C25 1.386(6) 12_566 ?
C25 H25 0.9500 . ?
C26 C27 1.416(4) . ?
C26 C31 1.354(4) . ?
C9 H9 0.9500 . ?
C58 C59 1.437(5) . ?
C58 C64 1.504(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.353(4) . ?
C17 H17 0.9500 . ?
C62 C61 1.428(5) . ?
C62 C63 1.478(4) . ?
C51 C56 1.338(4) . ?
C51 C52 1.402(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.379(4) . ?
C69 C74 1.522(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(5) . ?
C6 C5 1.475(5) . ?
C44 C45 1.429(4) . ?
C44 C49 1.533(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.328(4) . ?
C45 H45 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.384(5) . ?
C4 H4 0.9500 . ?
C32 C33 1.398(5) . ?
C32 C37 1.382(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C60 C61 1.278(5) . ?
C60 C65 1.582(5) . ?
C61 H61 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.455(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(5) . ?
C33 C39 1.475(5) . ?
C33 C34 1.411(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.341(5) . ?
C29 C30 1.340(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.433(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.344(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.341(7) . ?
C37 C38 1.482(6) . ?
C37 C36 1.470(6) . ?
C54 H54 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C30 H30 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.270(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 C34 1.475(7) . ?
C35 C40 1.585(8) . ?
C34 H34 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1 S1 C1 93.8(2) 8_676 . ?
C11 S2 C8 93.39(15) . . ?
C14 S3 C14 94.0(2) 12_566 . ?
C21 S4 C24 92.63(15) . . ?
C3 N1 C6 105.3(2) . . ?
C16 N2 C19 106.3(2) . . ?
C67 C66 C15 116.8(2) . . ?
C71 C66 C67 123.1(3) . . ?
C71 C66 C15 120.0(3) . . ?
C1 C2 C41 117.7(3) . . ?
C1 C2 C3 123.3(3) . . ?
C3 C2 C41 119.0(3) . . ?
C46 C41 C2 122.4(2) . . ?
C46 C41 C42 122.4(3) . . ?
C42 C41 C2 115.0(2) . . ?
C13 C13 H13 122.6 8_676 . ?
C13 C13 C1 114.78(17) 8_676 . ?
C1 C13 H13 122.6 . . ?
C41 C46 C47 121.5(3) . . ?
C41 C46 C45 120.5(3) . . ?
C45 C46 C47 118.0(3) . . ?
C66 C67 C68 115.6(3) . . ?
C66 C67 C73 126.0(3) . . ?
C68 C67 C73 118.3(3) . . ?
C12 C12 C11 124.3(3) 4_675 . ?
C12 C12 C26 119.4(3) 4_675 . ?
C11 C12 C26 116.3(2) . . ?
C23 C22 H22 121.9 . . ?
C21 C22 H22 121.9 . . ?
C21 C22 C23 116.3(3) . . ?
C12 C11 S2 117.1(2) . . ?
C10 C11 S2 109.0(2) . . ?
C10 C11 C12 133.7(3) . . ?
C41 C42 C48 122.4(3) . . ?
C43 C42 C41 115.9(3) . . ?
C43 C42 C48 121.7(3) . . ?
C2 C1 S1 122.0(2) . . ?
C2 C1 C13 129.9(3) . . ?
C13 C1 S1 108.0(2) . . ?
C58 C57 C20 118.5(3) . . ?
C58 C57 C62 122.0(3) . . ?
C62 C57 C20 119.6(3) . . ?
N2 C19 C20 124.2(3) . . ?
N2 C19 C18 109.0(3) . . ?
C20 C19 C18 126.7(3) . . ?
C23 C24 S4 110.2(2) . . ?
C23 C24 C50 133.7(3) . . ?
C50 C24 S4 116.0(2) . . ?
C22 C23 H23 124.0 . . ?
C24 C23 C22 111.9(3) . . ?
C24 C23 H23 124.0 . . ?
C19 C20 C57 119.1(3) . . ?
C19 C20 C21 124.0(3) . . ?
C21 C20 C57 116.8(3) . . ?
C7 C8 S2 124.6(2) . . ?
C9 C8 S2 107.0(3) . . ?
C9 C8 C7 128.4(3) . . ?
C66 C71 C70 119.7(3) . . ?
C66 C71 C72 120.9(3) . . ?
C70 C71 C72 119.3(3) . . ?
N2 C16 C15 125.8(3) . . ?
N2 C16 C17 108.7(3) . . ?
C15 C16 C17 125.5(3) . . ?
N1 C3 C2 125.0(3) . . ?
N1 C3 C4 110.8(3) . . ?
C2 C3 C4 124.2(3) . . ?
C11 C10 H10 122.1 . . ?
C11 C10 C9 115.7(3) . . ?
C9 C10 H10 122.1 . . ?
C24 C50 C51 115.0(2) . . ?
C50 C50 C24 122.5(4) 4_775 . ?
C50 C50 C51 122.5(4) 4_775 . ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.1(3) . . ?
C44 C43 H43 118.4 . . ?
C8 C7 C32 118.4(3) . . ?
C6 C7 C8 124.0(3) . . ?
C6 C7 C32 117.6(3) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 C19 108.3(3) . . ?
C17 C18 H18 125.8 . . ?
C15 C14 S3 122.3(2) . . ?
C15 C14 C25 129.1(3) . . ?
C25 C14 S3 108.4(2) . . ?
C22 C21 S4 108.8(2) . . ?
C22 C21 C20 125.4(3) . . ?
C20 C21 S4 125.6(2) . . ?
C16 C15 C66 116.6(3) . . ?
C14 C15 C66 119.4(3) . . ?
C14 C15 C16 123.9(3) . . ?
C14 C25 H25 122.7 . . ?
C25 C25 C14 114.55(18) 12_566 . ?
C25 C25 H25 122.7 12_566 . ?
C27 C26 C12 119.9(3) . . ?
C31 C26 C12 121.5(3) . . ?
C31 C26 C27 118.6(3) . . ?
C8 C9 H9 122.6 . . ?
C10 C9 C8 114.8(3) . . ?
C10 C9 H9 122.6 . . ?
C57 C58 C59 117.7(3) . . ?
C57 C58 C64 123.7(3) . . ?
C59 C58 C64 118.5(3) . . ?
C67 C68 H68 118.0 . . ?
C69 C68 C67 123.9(3) . . ?
C69 C68 H68 118.0 . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.5(3) . . ?
C18 C17 H17 126.2 . . ?
C57 C62 C61 115.1(3) . . ?
C57 C62 C63 120.4(3) . . ?
C61 C62 C63 124.4(3) . . ?
C56 C51 C50 118.2(3) . . ?
C56 C51 C52 122.6(3) . . ?
C52 C51 C50 118.9(3) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 C71 119.1(3) . . ?
C69 C70 H70 120.4 . . ?
C68 C69 C70 118.4(3) . . ?
C68 C69 C74 123.6(3) . . ?
C70 C69 C74 118.0(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
N1 C6 C5 111.8(3) . . ?
C7 C6 N1 122.6(3) . . ?
C7 C6 C5 125.5(3) . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 C49 119.3(3) . . ?
C45 C44 C49 121.7(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C6 C5 H5 127.3 . . ?
C4 C5 C6 105.4(3) . . ?
C4 C5 H5 127.3 . . ?
C46 C45 C44 118.9(3) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.1 . . ?
C3 C4 H4 126.6 . . ?
C5 C4 C3 106.7(3) . . ?
C5 C4 H4 126.6 . . ?
C33 C32 C7 119.7(3) . . ?
C37 C32 C7 117.7(4) . . ?
C37 C32 C33 122.5(4) . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C60 C65 118.2(4) . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 C65 121.4(4) . . ?
C62 C61 H61 117.5 . . ?
C60 C61 C62 125.0(4) . . ?
C60 C61 H61 117.5 . . ?
C51 C56 H56 121.7 . . ?
C51 C56 C55 116.7(4) . . ?
C55 C56 H56 121.7 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C32 C33 C39 121.6(4) . . ?
C32 C33 C34 120.7(4) . . ?
C34 C33 C39 117.6(5) . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C30 C29 C28 123.3(4) . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C56 C55 H55 120.6 . . ?
C54 C55 C56 118.8(5) . . ?
C54 C55 H55 120.6 . . ?
C52 C53 H53 121.1 . . ?
C54 C53 C52 117.8(5) . . ?
C54 C53 H53 121.1 . . ?
C32 C37 C38 124.2(4) . . ?
C32 C37 C36 115.9(4) . . ?
C36 C37 C38 119.5(4) . . ?
C55 C54 H54 117.9 . . ?
C53 C54 C55 124.1(5) . . ?
C53 C54 H54 117.9 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C36 H36 118.7 . . ?
C35 C36 C37 122.5(5) . . ?
C35 C36 H36 118.7 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C35 C34 122.9(5) . . ?
C36 C35 C40 124.0(6) . . ?
C34 C35 C40 113.1(6) . . ?
C33 C34 C35 115.4(5) . . ?
C33 C34 H34 122.3 . . ?
C35 C34 H34 122.3 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
S2 C11 C10 C9 0.1(4) . . . . ?
S2 C8 C7 C6 7.1(5) . . . . ?
S2 C8 C7 C32 -172.0(3) . . . . ?
S2 C8 C9 C10 1.5(4) . . . . ?
S3 C14 C15 C66 0.1(4) . . . . ?
S3 C14 C15 C16 179.1(2) . . . . ?
S3 C14 C25 C25 -1.3(4) . . . 12_566 ?
S4 C24 C23 C22 -1.9(3) . . . . ?
S4 C24 C50 C50 163.31(9) . . . 4_775 ?
S4 C24 C50 C51 -16.2(3) . . . . ?
N1 C3 C4 C5 1.5(4) . . . . ?
N1 C6 C5 C4 1.0(4) . . . . ?
N2 C19 C20 C57 173.4(3) . . . . ?
N2 C19 C20 C21 -1.7(5) . . . . ?
N2 C19 C18 C17 4.2(4) . . . . ?
N2 C16 C15 C66 162.0(3) . . . . ?
N2 C16 C15 C14 -17.0(5) . . . . ?
N2 C16 C17 C18 3.0(4) . . . . ?
C66 C67 C68 C69 1.8(5) . . . . ?
C66 C71 C70 C69 -1.2(5) . . . . ?
C2 C41 C46 C47 3.2(5) . . . . ?
C2 C41 C46 C45 -176.9(3) . . . . ?
C2 C41 C42 C43 175.6(3) . . . . ?
C2 C41 C42 C48 -3.3(4) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C41 C2 C1 S1 -9.0(3) . . . . ?
C41 C2 C1 C13 174.8(3) . . . . ?
C41 C2 C3 N1 161.3(3) . . . . ?
C41 C2 C3 C4 -15.7(4) . . . . ?
C41 C46 C45 C44 1.3(5) . . . . ?
C41 C42 C43 C44 2.2(5) . . . . ?
C13 C13 C1 S1 6.9(4) 8_676 . . . ?
C13 C13 C1 C2 -176.5(3) 8_676 . . . ?
C46 C41 C42 C43 1.5(4) . . . . ?
C46 C41 C42 C48 -177.5(3) . . . . ?
C67 C66 C71 C70 -0.2(5) . . . . ?
C67 C66 C71 C72 -178.2(3) . . . . ?
C67 C66 C15 C16 104.0(3) . . . . ?
C67 C66 C15 C14 -76.9(4) . . . . ?
C67 C68 C69 C70 -3.1(6) . . . . ?
C67 C68 C69 C74 177.8(4) . . . . ?
C12 C12 C11 S2 149.53(11) 4_675 . . . ?
C12 C12 C11 C10 -25.4(4) 4_675 . . . ?
C12 C12 C26 C27 -62.5(3) 4_675 . . . ?
C12 C12 C26 C31 115.8(3) 4_675 . . . ?
C12 C11 C10 C9 175.3(3) . . . . ?
C12 C26 C27 C28 173.9(3) . . . . ?
C12 C26 C31 C30 -176.0(4) . . . . ?
C11 S2 C8 C7 179.6(3) . . . . ?
C11 S2 C8 C9 -1.2(2) . . . . ?
C11 C12 C26 C27 116.6(3) . . . . ?
C11 C12 C26 C31 -65.1(4) . . . . ?
C11 C10 C9 C8 -1.1(4) . . . . ?
C42 C41 C46 C47 176.9(3) . . . . ?
C42 C41 C46 C45 -3.2(5) . . . . ?
C42 C43 C44 C45 -4.0(5) . . . . ?
C42 C43 C44 C49 178.4(3) . . . . ?
C1 S1 C1 C2 -179.2(3) 8_676 . . . ?
C1 S1 C1 C13 -2.26(13) 8_676 . . . ?
C1 C2 C41 C46 -83.6(4) . . . . ?
C1 C2 C41 C42 102.3(3) . . . . ?
C1 C2 C3 N1 -19.5(4) . . . . ?
C1 C2 C3 C4 163.5(3) . . . . ?
C57 C20 C21 S4 -176.7(2) . . . . ?
C57 C20 C21 C22 7.5(5) . . . . ?
C57 C58 C59 C60 3.1(6) . . . . ?
C57 C62 C61 C60 1.1(6) . . . . ?
C19 N2 C16 C15 178.0(3) . . . . ?
C19 N2 C16 C17 -0.3(3) . . . . ?
C19 C20 C21 S4 -1.5(5) . . . . ?
C19 C20 C21 C22 -177.3(3) . . . . ?
C19 C18 C17 C16 -4.2(4) . . . . ?
C24 S4 C21 C22 -3.4(2) . . . . ?
C24 S4 C21 C20 -179.8(3) . . . . ?
C24 C50 C51 C56 -79.9(3) . . . . ?
C24 C50 C51 C52 106.5(3) . . . . ?
C23 C22 C21 S4 3.0(3) . . . . ?
C23 C22 C21 C20 179.4(3) . . . . ?
C23 C24 C50 C50 -12.9(4) . . . 4_775 ?
C23 C24 C50 C51 167.5(3) . . . . ?
C20 C57 C58 C59 179.7(3) . . . . ?
C20 C57 C58 C64 3.3(5) . . . . ?
C20 C57 C62 C61 178.3(3) . . . . ?
C20 C57 C62 C63 1.9(5) . . . . ?
C20 C19 C18 C17 -178.9(3) . . . . ?
C8 S2 C11 C12 -175.4(2) . . . . ?
C8 S2 C11 C10 0.7(2) . . . . ?
C8 C7 C6 N1 0.6(5) . . . . ?
C8 C7 C6 C5 177.9(3) . . . . ?
C8 C7 C32 C33 98.6(4) . . . . ?
C8 C7 C32 C37 -85.5(4) . . . . ?
C71 C66 C67 C68 -0.1(5) . . . . ?
C71 C66 C67 C73 178.6(3) . . . . ?
C71 C66 C15 C16 -78.2(4) . . . . ?
C71 C66 C15 C14 100.9(4) . . . . ?
C71 C70 C69 C68 2.7(5) . . . . ?
C71 C70 C69 C74 -178.2(3) . . . . ?
C16 N2 C19 C20 -179.2(3) . . . . ?
C16 N2 C19 C18 -2.2(3) . . . . ?
C3 N1 C6 C7 177.5(3) . . . . ?
C3 N1 C6 C5 -0.1(4) . . . . ?
C3 C2 C41 C46 95.6(3) . . . . ?
C3 C2 C41 C42 -78.5(3) . . . . ?
C3 C2 C1 S1 171.8(2) . . . . ?
C3 C2 C1 C13 -4.4(5) . . . . ?
C50 C24 C23 C22 174.5(3) . . . . ?
C50 C50 C51 C56 100.5(3) 4_775 . . . ?
C50 C50 C51 C52 -73.1(3) 4_775 . . . ?
C50 C51 C56 C55 -175.9(3) . . . . ?
C50 C51 C52 C53 174.9(3) . . . . ?
C43 C44 C45 C46 2.2(5) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C7 C6 C5 C4 -176.5(3) . . . . ?
C7 C32 C33 C39 -5.6(6) . . . . ?
C7 C32 C33 C34 178.4(4) . . . . ?
C7 C32 C37 C38 -3.5(6) . . . . ?
C7 C32 C37 C36 -175.5(4) . . . . ?
C18 C19 C20 C57 -3.2(5) . . . . ?
C18 C19 C20 C21 -178.3(3) . . . . ?
C14 S3 C14 C15 175.7(3) 12_566 . . . ?
C14 S3 C14 C25 0.43(14) 12_566 . . . ?
C21 S4 C24 C23 3.1(2) . . . . ?
C21 S4 C24 C50 -174.0(2) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C15 C66 C67 C68 177.6(3) . . . . ?
C15 C66 C67 C73 -3.7(5) . . . . ?
C15 C66 C71 C70 -177.8(3) . . . . ?
C15 C66 C71 C72 4.1(5) . . . . ?
C15 C16 C17 C18 -175.3(3) . . . . ?
C15 C14 C25 C25 -176.1(3) . . . 12_566 ?
C25 C14 C15 C66 174.4(3) . . . . ?
C25 C14 C15 C16 -6.6(5) . . . . ?
C26 C12 C11 S2 -29.5(3) . . . . ?
C26 C12 C11 C10 155.6(3) . . . . ?
C26 C27 C28 C29 4.0(5) . . . . ?
C26 C31 C30 C29 0.3(7) . . . . ?
C9 C8 C7 C6 -171.9(3) . . . . ?
C9 C8 C7 C32 9.1(5) . . . . ?
C58 C57 C20 C19 87.0(4) . . . . ?
C58 C57 C20 C21 -97.5(4) . . . . ?
C58 C57 C62 C61 0.4(5) . . . . ?
C58 C57 C62 C63 -176.1(3) . . . . ?
C58 C59 C60 C61 -1.9(6) . . . . ?
C58 C59 C60 C65 179.2(4) . . . . ?
C17 C16 C15 C66 -20.0(4) . . . . ?
C17 C16 C15 C14 161.0(3) . . . . ?
C62 C57 C20 C19 -91.0(4) . . . . ?
C62 C57 C20 C21 84.4(4) . . . . ?
C62 C57 C58 C59 -2.4(5) . . . . ?
C62 C57 C58 C64 -178.8(3) . . . . ?
C51 C56 C55 C54 5.7(6) . . . . ?
C51 C52 C53 C54 -3.7(6) . . . . ?
C27 C26 C31 C30 2.3(6) . . . . ?
C6 N1 C3 C2 -178.1(3) . . . . ?
C6 N1 C3 C4 -0.8(3) . . . . ?
C6 C7 C32 C33 -80.5(4) . . . . ?
C6 C7 C32 C37 95.3(4) . . . . ?
C6 C5 C4 C3 -1.4(4) . . . . ?
C47 C46 C45 C44 -178.8(3) . . . . ?
C59 C60 C61 C62 -0.3(7) . . . . ?
C32 C7 C6 N1 179.7(3) . . . . ?
C32 C7 C6 C5 -3.0(5) . . . . ?
C32 C33 C34 C35 -3.1(7) . . . . ?
C32 C37 C36 C35 -3.0(8) . . . . ?
C64 C58 C59 C60 179.7(4) . . . . ?
C56 C51 C52 C53 1.6(5) . . . . ?
C56 C55 C54 C53 -8.4(8) . . . . ?
C52 C51 C56 C55 -2.5(5) . . . . ?
C52 C53 C54 C55 7.3(7) . . . . ?
C33 C32 C37 C38 172.3(4) . . . . ?
C33 C32 C37 C36 0.3(6) . . . . ?
C48 C42 C43 C44 -178.8(3) . . . . ?
C63 C62 C61 C60 177.4(4) . . . . ?
C73 C67 C68 C69 -177.0(4) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C31 C26 C27 C28 -4.5(5) . . . . ?
C72 C71 C70 C69 176.9(3) . . . . ?
C37 C32 C33 C39 178.8(4) . . . . ?
C37 C32 C33 C34 2.8(7) . . . . ?
C37 C36 C35 C34 2.6(10) . . . . ?
C37 C36 C35 C40 179.9(5) . . . . ?
C30 C29 C28 C27 -1.3(6) . . . . ?
C65 C60 C61 C62 178.6(4) . . . . ?
C49 C44 C45 C46 179.7(3) . . . . ?
C38 C37 C36 C35 -175.4(6) . . . . ?
C36 C35 C34 C33 0.5(9) . . . . ?
C39 C33 C34 C35 -179.3(5) . . . . ?
C40 C35 C34 C33 -177.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.167 63.9 0.3 ?
2 0.000 0.000 0.500 63.9 0.3 ?
3 0.000 0.000 0.833 63.9 0.3 ?
4 -0.516 -0.634 -0.229 11509.5 34.2 ?
5 0.132 0.566 0.167 11.6 0.0 ?
6 0.434 0.566 0.833 11.6 0.0 ?
7 0.434 0.868 0.500 11.6 0.0 ?
8 0.566 0.132 0.500 11.6 0.0 ?
9 0.566 0.434 0.833 11.6 0.0 ?
10 0.868 0.434 0.167 11.6 0.0 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tkc_nona_ter
_database_code_depnum_ccdc_archive 'CCDC 1888887'
loop_
_audit_author_name
_audit_author_address
'Arindam Ghosh'
;NISER
India
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2018-05-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.67(C42 H34 N4 S3)'
_chemical_formula_sum            'C28 H22.67 N2.67 S2'
_chemical_formula_weight         460.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30N3S6H40
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'

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

_cell_length_a                   8.69725(17)
_cell_length_b                   10.9283(2)
_cell_length_c                   20.5323(5)
_cell_angle_alpha                84.0758(17)
_cell_angle_beta                 88.6243(18)
_cell_angle_gamma                67.6514(18)
_cell_volume                     1795.05(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    15287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1820
_cell_measurement_theta_min      4.2900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         4.330
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -5.00   0.50    4.48    --  -38.50 129.00 -20.00  174
  2  ω    -99.00 -11.00   0.50    4.48    --  -38.50 141.00 151.00  176
  3  ω     33.00 110.00   0.50    4.48    --   49.31-141.00  93.00  154
  4  ω     27.00 103.00   0.50    4.48    --   49.31-129.00 -94.00  152
  5  ω     42.00 120.00   0.50   26.33    --  106.38-129.00 -94.00  156
  6  ω     85.00 170.00   0.50   26.33    --  106.38 141.00 151.00  170
  7  ω     91.00 171.00   0.50   26.33    --  106.38 129.00 -20.00  160
  8  ω     43.00 129.00   0.50   26.33    --  106.38-141.00  93.00  172
  9  ω   -108.00 -33.00   0.50    4.48    --  -38.50 -19.00 -90.00  150
 10  ω   -103.00 -15.00   0.50    4.48    --  -38.50 -77.00  90.00  176
 11  ω    -42.00  28.00   0.50    4.48    --  -38.50  37.00-120.00  140
 12  ω     38.00 112.00   0.50    4.48    --   49.31  57.00-150.00  148
 13  ω     46.00 116.00   0.50    4.48    --   49.31  37.00 -30.00  140
 14  ω     42.00 130.00   0.50   26.33    --  106.38 -77.00  90.00  176
 15  ω     44.00 120.00   0.50   26.33    --  106.38 -61.00-150.00  152
 16  ω    102.00 171.00   0.50   26.33    --  106.38  45.00  60.00  138
 17  ω     42.00 118.00   0.50   26.33    --  106.38-125.00-180.00  152
 18  ω     38.00 110.00   0.50   26.33    --  106.38 -94.00 -90.00  144
 19  ω     38.00 110.00   0.50   26.33    --  106.38 -94.00-120.00  144
 20  ω     44.00 120.00   0.50   26.33    --  106.38 -61.00 -60.00  152
 21  ω     94.00 171.00   0.50   26.33    --  106.38 125.00 120.00  154
 22  ω     38.00 110.00   0.50   26.33    --  106.38 -30.00  90.00  144
 23  ω     42.00 118.00   0.50   26.33    --  106.38-125.00  90.00  152
 24  ω     42.00 111.00   0.50   26.33    --  106.38 -45.00-180.00  138
 25  ω     98.00 175.00   0.50   26.33    --  106.38  15.00-120.00  154
 26  ω     83.00 171.00   0.50   26.33    --  106.38  77.00-120.00  176
 27  ω     40.00 114.00   0.50   26.33    --  106.38 -15.00  90.00  148
 28  ω     38.00 102.00   0.50   26.33    --  106.38 -15.00 -60.00  128
 29  ω     39.00 109.00   0.50   26.33    --  106.38 -30.00-120.00  140
 30  ω     44.00 119.00   0.50   26.33    --  106.38 -61.00  30.00  150
 31  ω     98.00 170.00   0.50   26.33    --  106.38  15.00 120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1628274000
_diffrn_orient_matrix_UB_12      0.0558102000
_diffrn_orient_matrix_UB_13      -0.0407831000
_diffrn_orient_matrix_UB_21      -0.1003924000
_diffrn_orient_matrix_UB_22      0.0065077000
_diffrn_orient_matrix_UB_23      0.0632872000
_diffrn_orient_matrix_UB_31      -0.0098799000
_diffrn_orient_matrix_UB_32      0.1425394000
_diffrn_orient_matrix_UB_33      0.0048273000
_diffrn_oxdiff_ac3_digest_frames 
;
01533c12ff13aaf36cc2ffedbca90deed6000278ba8
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0141c2e32178546909159dffeb561ae583b5bb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5582
_reflns_number_total             6570
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1190P)²+2.3830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C8(H8), C9(H9), C12(H12), C17(H17), C4(H4), C3(H3), C13(H13),
 C38(H38), C16(H16), C36(H36), C29(H29), C27(H27), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C32(H32A,H32B,
 H32C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.54240(12) 0.29928(9) 0.55146(5) 0.0461(3) Uani 1 1 d . . . . .
S2 S 0.42041(12) 0.19483(9) 0.43228(5) 0.0465(3) Uani 1 1 d . . . . .
S1 S 0.37052(13) 0.03402(10) 0.25195(5) 0.0492(3) Uani 1 1 d . . . . .
N1 N 0.3992(4) 0.5244(3) 0.61512(16) 0.0451(7) Uani 1 1 d . . . . .
H1 H 0.388065 0.475939 0.586545 0.054 Uiso 1 1 calc R . . . .
C34 C 0.8297(5) 0.3716(4) 0.68859(19) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.3772(5) -0.0316(4) 0.11821(18) 0.0593(9) Uani 1 1 d . . . . .
H2 H 0.442346 -0.031379 0.149004 0.071 Uiso 1 1 calc R . . . .
C10 C 0.6610(5) 0.1463(3) 0.52640(19) 0.0410(8) Uani 1 1 d . . . . .
C2 C 0.2918(5) 0.6411(4) 0.6286(2) 0.0470(9) Uani 1 1 d . . . . .
C6 C 0.6754(5) 0.3835(4) 0.65271(18) 0.0408(8) Uani 1 1 d . . . . .
C8 C 0.8196(5) 0.1616(4) 0.6109(2) 0.0470(9) Uani 1 1 d . . . . .
H8 H 0.910126 0.134181 0.639634 0.056 Uiso 1 1 calc R . . . .
C5 C 0.5336(5) 0.4962(4) 0.65661(19) 0.0438(8) Uani 1 1 d . . . . .
C35 C 0.8481(5) 0.3401(4) 0.7563(2) 0.0463(9) Uani 1 1 d . . . . .
C7 C 0.6882(5) 0.2830(4) 0.61147(18) 0.0409(8) Uani 1 1 d . . . . .
C18 C 0.1782(5) 0.1383(4) 0.21687(19) 0.0462(9) Uani 1 1 d . . . . .
C11 C 0.6108(5) 0.1029(4) 0.46962(19) 0.0435(8) Uani 1 1 d . . . . .
C15 C 0.3387(5) 0.1273(4) 0.31750(19) 0.0456(9) Uani 1 1 d . . . . .
N3 N 0.0282(5) 0.7557(4) 0.5562(2) 0.0691(11) Uani 1 1 d . . . . .
C9 C 0.8049(5) 0.0839(4) 0.5636(2) 0.0472(9) Uani 1 1 d . . . . .
H9 H 0.883016 -0.000256 0.557753 0.057 Uiso 1 1 calc R . . . .
C39 C 0.9543(5) 0.3968(4) 0.6514(2) 0.0468(9) Uani 1 1 d . . . . .
C25 C -0.0680(5) 0.1955(4) 0.1428(2) 0.0499(9) Uani 1 1 d . . . . .
C12 C 0.6972(5) -0.0060(4) 0.4359(2) 0.0511(9) Uani 1 1 d . . . . .
H12 H 0.800838 -0.069456 0.449116 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4594(5) 0.0927(4) 0.37014(19) 0.0453(8) Uani 1 1 d . . . . .
C17 C 0.0998(5) 0.2399(5) 0.2554(2) 0.0545(10) Uani 1 1 d . . . . .
H17 H -0.003954 0.306191 0.244884 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5003(6) 0.6025(4) 0.6976(2) 0.0508(9) Uani 1 1 d . . . . .
H4 H 0.570663 0.607997 0.729524 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3466(6) 0.6927(4) 0.6805(2) 0.0540(10) Uani 1 1 d . . . . .
H3 H 0.288883 0.771668 0.698743 0.065 Uiso 1 1 calc R . . . .
C1 C 0.1434(5) 0.7044(4) 0.5890(2) 0.0529(10) Uani 1 1 d . . . . .
C19 C 0.1140(5) 0.1205(4) 0.1566(2) 0.0504(9) Uani 1 1 d . . . . .
C13 C 0.6121(6) -0.0098(4) 0.3800(2) 0.0522(10) Uani 1 1 d . . . . .
H13 H 0.654716 -0.075898 0.351850 0.063 Uiso 1 1 calc R . . . .
C38 C 1.0950(6) 0.3914(4) 0.6841(2) 0.0558(10) Uani 1 1 d . . . . .
H38 H 1.178406 0.407437 0.659869 0.067 Uiso 1 1 calc R . . . .
C16 C 0.1901(6) 0.2339(5) 0.3112(2) 0.0556(10) Uani 1 1 d . . . . .
H16 H 0.153238 0.296289 0.341402 0.067 Uiso 1 1 calc R . . . .
C37 C 1.1158(6) 0.3629(4) 0.7511(2) 0.0557(10) Uani 1 1 d . . . . .
C26 C -0.1241(6) 0.3209(5) 0.1066(2) 0.0593(11) Uani 1 1 d . . . . .
C20 C 0.2064(6) 0.0384(5) 0.1122(2) 0.0564(10) Uani 1 1 d . . . . .
C36 C 0.9912(6) 0.3384(4) 0.7866(2) 0.0543(10) Uani 1 1 d . . . . .
H36 H 1.003141 0.320299 0.831872 0.065 Uiso 1 1 calc R . . . .
C40 C 0.9388(7) 0.4342(5) 0.5786(2) 0.0648(12) Uani 1 1 d . . . . .
H40A H 0.954382 0.356975 0.556730 0.097 Uiso 1 1 calc GR . . . .
H40B H 1.021752 0.468901 0.564737 0.097 Uiso 1 1 calc GR . . . .
H40C H 0.830287 0.500669 0.567943 0.097 Uiso 1 1 calc GR . . . .
C41 C 0.7212(6) 0.3042(5) 0.7960(2) 0.0623(12) Uani 1 1 d . . . . .
H41A H 0.620306 0.381350 0.796908 0.093 Uiso 1 1 calc GR . . . .
H41B H 0.763196 0.272068 0.839941 0.093 Uiso 1 1 calc GR . . . .
H41C H 0.699147 0.236055 0.776711 0.093 Uiso 1 1 calc GR . . . .
C30 C -0.1818(6) 0.1396(5) 0.1647(2) 0.0615(11) Uani 1 1 d . . . . .
C28 C -0.4078(6) 0.3314(6) 0.1135(3) 0.0704(14) Uani 1 1 d . . . . .
C29 C -0.3492(7) 0.2082(6) 0.1494(3) 0.0724(14) Uani 1 1 d . . . . .
H29 H -0.424456 0.169909 0.163723 0.087 Uiso 1 1 calc R . . . .
C27 C -0.2938(6) 0.3859(6) 0.0934(2) 0.0688(13) Uani 1 1 d . . . . .
H27 H -0.331600 0.469742 0.070028 0.083 Uiso 1 1 calc R . . . .
C23 C 0.4170(7) -0.0981(6) 0.0667(2) 0.0721(14) Uani 1 1 d . . . . .
C42 C 1.2707(7) 0.3592(7) 0.7843(3) 0.0867(18) Uani 1 1 d . . . . .
H42A H 1.349072 0.268900 0.791068 0.130 Uiso 1 1 calc GR . . . .
H42B H 1.242450 0.394669 0.825763 0.130 Uiso 1 1 calc GR . . . .
H42C H 1.319239 0.411510 0.757181 0.130 Uiso 1 1 calc GR . . . .
C32 C -0.0059(8) 0.3857(7) 0.0822(4) 0.0892(18) Uani 1 1 d . . . . .
H32A H 0.038549 0.410760 0.118628 0.134 Uiso 1 1 calc GR . . . .
H32B H -0.064095 0.463451 0.052876 0.134 Uiso 1 1 calc GR . . . .
H32C H 0.083280 0.324283 0.059412 0.134 Uiso 1 1 calc GR . . . .
N4 N 0.7172(9) -0.2522(7) 0.0458(3) 0.133(3) Uani 1 1 d . . . . .
C21 C 0.1496(8) 0.0126(7) 0.0524(3) 0.0885(19) Uani 1 1 d . . . . .
H21 H 0.041078 0.049412 0.035936 0.106 Uiso 1 1 calc R . . . .
C31 C -0.1258(9) 0.0057(6) 0.2044(4) 0.101(2) Uani 1 1 d . . . . .
H31A H -0.063025 -0.062239 0.177312 0.152 Uiso 1 1 calc GR . . . .
H31B H -0.221191 -0.010834 0.220682 0.152 Uiso 1 1 calc GR . . . .
H31C H -0.057352 0.005018 0.240574 0.152 Uiso 1 1 calc GR . . . .
C24 C 0.5845(9) -0.1835(7) 0.0557(3) 0.091(2) Uani 1 1 d . . . . .
C22 C 0.2803(9) -0.0737(8) 0.0244(3) 0.106(3) Uani 1 1 d . . . . .
H22 H 0.281317 -0.110134 -0.014698 0.127 Uiso 1 1 calc R . . . .
C33 C -0.5916(7) 0.4045(9) 0.0974(4) 0.109(3) Uani 1 1 d . . . . .
H33A H -0.620975 0.368681 0.061025 0.164 Uiso 1 1 calc GR . . . .
H33B H -0.614646 0.497317 0.086236 0.164 Uiso 1 1 calc GR . . . .
H33C H -0.655567 0.393703 0.134748 0.164 Uiso 1 1 calc GR . . . .


_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
S3 C10 1.722(4) . ?
S3 C7 1.736(4) . ?
S2 C11 1.725(4) . ?
S2 C14 1.724(4) . ?
S1 C18 1.747(4) . ?
S1 C15 1.726(4) . ?
N1 H1 0.8600 . ?
N1 C2 1.315(5) . ?
N1 C5 1.381(5) . ?
C34 C6 1.501(5) . ?
C34 C35 1.395(6) . ?
C34 C39 1.406(6) . ?
N2 H2 0.8600 . ?
N2 C20 1.390(6) . ?
N2 C23 1.311(6) . ?
C10 C11 1.439(5) . ?
C10 C9 1.380(5) . ?
C2 C3 1.426(6) . ?
C2 C1 1.435(6) . ?
C6 C5 1.380(5) . ?
C6 C7 1.425(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(5) . ?
C8 C9 1.392(6) . ?
C5 C4 1.440(5) . ?
C35 C36 1.398(6) . ?
C35 C41 1.503(6) . ?
C18 C17 1.379(6) . ?
C18 C19 1.431(6) . ?
C11 C12 1.387(6) . ?
C15 C14 1.443(6) . ?
C15 C16 1.370(6) . ?
N3 C1 1.140(6) . ?
C9 H9 0.9300 . ?
C39 C38 1.388(6) . ?
C39 C40 1.504(6) . ?
C25 C19 1.498(6) . ?
C25 C26 1.402(7) . ?
C25 C30 1.392(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C14 C13 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.353(6) . ?
C3 H3 0.9300 . ?
C19 C20 1.367(6) . ?
C13 H13 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.379(7) . ?
C16 H16 0.9300 . ?
C37 C36 1.386(6) . ?
C37 C42 1.510(6) . ?
C26 C27 1.393(7) . ?
C26 C32 1.505(7) . ?
C20 C21 1.427(7) . ?
C36 H36 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C30 C29 1.386(7) . ?
C30 C31 1.508(8) . ?
C28 C29 1.380(9) . ?
C28 C27 1.374(8) . ?
C28 C33 1.518(7) . ?
C29 H29 0.9300 . ?
C27 H27 0.9300 . ?
C23 C24 1.428(8) . ?
C23 C22 1.414(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N4 C24 1.139(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.334(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
C10 S3 C7 91.78(18) . . ?
C14 S2 C11 92.46(19) . . ?
C15 S1 C18 91.51(19) . . ?
C2 N1 H1 127.3 . . ?
C2 N1 C5 105.4(3) . . ?
C5 N1 H1 127.3 . . ?
C35 C34 C6 121.8(3) . . ?
C35 C34 C39 120.9(4) . . ?
C39 C34 C6 117.3(3) . . ?
C20 N2 H2 127.6 . . ?
C23 N2 H2 127.6 . . ?
C23 N2 C20 104.8(4) . . ?
C11 C10 S3 119.9(3) . . ?
C9 C10 S3 111.8(3) . . ?
C9 C10 C11 128.1(4) . . ?
N1 C2 C3 113.1(4) . . ?
N1 C2 C1 119.0(4) . . ?
C3 C2 C1 127.8(4) . . ?
C5 C6 C34 118.6(3) . . ?
C5 C6 C7 123.4(3) . . ?
C7 C6 C34 117.7(3) . . ?
C7 C8 H8 122.8 . . ?
C7 C8 C9 114.4(3) . . ?
C9 C8 H8 122.8 . . ?
N1 C5 C4 109.4(3) . . ?
C6 C5 N1 120.9(3) . . ?
C6 C5 C4 129.6(4) . . ?
C34 C35 C36 118.4(4) . . ?
C34 C35 C41 121.5(4) . . ?
C36 C35 C41 120.1(4) . . ?
C6 C7 S3 124.2(3) . . ?
C8 C7 S3 109.9(3) . . ?
C8 C7 C6 125.9(3) . . ?
C17 C18 S1 110.0(3) . . ?
C17 C18 C19 125.5(4) . . ?
C19 C18 S1 124.4(3) . . ?
C10 C11 S2 120.0(3) . . ?
C12 C11 S2 110.5(3) . . ?
C12 C11 C10 129.4(4) . . ?
C14 C15 S1 121.8(3) . . ?
C16 C15 S1 111.2(3) . . ?
C16 C15 C14 127.0(4) . . ?
C10 C9 C8 112.1(3) . . ?
C10 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
C34 C39 C40 123.0(4) . . ?
C38 C39 C34 118.2(4) . . ?
C38 C39 C40 118.8(4) . . ?
C26 C25 C19 120.3(4) . . ?
C30 C25 C19 120.0(4) . . ?
C30 C25 C26 119.7(4) . . ?
C11 C12 H12 123.6 . . ?
C11 C12 C13 112.7(4) . . ?
C13 C12 H12 123.6 . . ?
C15 C14 S2 118.7(3) . . ?
C13 C14 S2 110.2(3) . . ?
C13 C14 C15 131.1(4) . . ?
C18 C17 H17 123.2 . . ?
C18 C17 C16 113.7(4) . . ?
C16 C17 H17 123.2 . . ?
C5 C4 H4 126.7 . . ?
C3 C4 C5 106.7(4) . . ?
C3 C4 H4 126.7 . . ?
C2 C3 H3 127.3 . . ?
C4 C3 C2 105.4(4) . . ?
C4 C3 H3 127.3 . . ?
N3 C1 C2 178.0(5) . . ?
C18 C19 C25 116.9(4) . . ?
C20 C19 C18 124.5(4) . . ?
C20 C19 C25 118.6(4) . . ?
C12 C13 H13 123.0 . . ?
C14 C13 C12 114.1(4) . . ?
C14 C13 H13 123.0 . . ?
C39 C38 H38 118.8 . . ?
C37 C38 C39 122.4(4) . . ?
C37 C38 H38 118.8 . . ?
C15 C16 C17 113.6(4) . . ?
C15 C16 H16 123.2 . . ?
C17 C16 H16 123.2 . . ?
C38 C37 C36 118.3(4) . . ?
C38 C37 C42 120.3(5) . . ?
C36 C37 C42 121.3(5) . . ?
C25 C26 C32 121.7(4) . . ?
C27 C26 C25 118.5(5) . . ?
C27 C26 C32 119.9(5) . . ?
N2 C20 C21 108.8(4) . . ?
C19 C20 N2 123.8(4) . . ?
C19 C20 C21 127.4(5) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C30 C31 121.0(5) . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 C31 119.7(5) . . ?
C29 C28 C33 121.3(6) . . ?
C27 C28 C29 117.6(5) . . ?
C27 C28 C33 121.2(6) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.3(5) . . ?
C28 C29 H29 118.9 . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.7(5) . . ?
C28 C27 H27 118.7 . . ?
N2 C23 C24 121.5(5) . . ?
N2 C23 C22 113.4(5) . . ?
C22 C23 C24 125.1(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 H21 126.2 . . ?
C22 C21 C20 107.6(5) . . ?
C22 C21 H21 126.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C24 C23 178.6(9) . . ?
C23 C22 H22 127.3 . . ?
C21 C22 C23 105.4(5) . . ?
C21 C22 H22 127.3 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
S3 C10 C11 S2 -7.5(5) . . . . ?
S3 C10 C11 C12 170.1(4) . . . . ?
S3 C10 C9 C8 -1.4(5) . . . . ?
S2 C11 C12 C13 2.3(5) . . . . ?
S2 C14 C13 C12 -0.7(5) . . . . ?
S1 C18 C17 C16 -0.4(5) . . . . ?
S1 C18 C19 C25 164.2(3) . . . . ?
S1 C18 C19 C20 -14.4(6) . . . . ?
S1 C15 C14 S2 177.8(2) . . . . ?
S1 C15 C14 C13 0.6(6) . . . . ?
S1 C15 C16 C17 1.5(5) . . . . ?
N1 C2 C3 C4 2.3(5) . . . . ?
N1 C5 C4 C3 0.2(5) . . . . ?
C34 C6 C5 N1 167.4(3) . . . . ?
C34 C6 C5 C4 -8.9(6) . . . . ?
C34 C6 C7 S3 -163.3(3) . . . . ?
C34 C6 C7 C8 13.7(6) . . . . ?
C34 C35 C36 C37 -2.0(6) . . . . ?
C34 C39 C38 C37 -0.4(6) . . . . ?
N2 C20 C21 C22 2.2(8) . . . . ?
N2 C23 C22 C21 -0.2(9) . . . . ?
C10 S3 C7 C6 176.5(3) . . . . ?
C10 S3 C7 C8 -0.9(3) . . . . ?
C10 C11 C12 C13 -175.4(4) . . . . ?
C2 N1 C5 C6 -175.8(4) . . . . ?
C2 N1 C5 C4 1.1(4) . . . . ?
C6 C34 C35 C36 -176.4(4) . . . . ?
C6 C34 C35 C41 5.7(6) . . . . ?
C6 C34 C39 C38 177.6(4) . . . . ?
C6 C34 C39 C40 -0.1(6) . . . . ?
C6 C5 C4 C3 176.9(4) . . . . ?
C5 N1 C2 C3 -2.1(5) . . . . ?
C5 N1 C2 C1 174.3(4) . . . . ?
C5 C6 C7 S3 10.7(6) . . . . ?
C5 C6 C7 C8 -172.3(4) . . . . ?
C5 C4 C3 C2 -1.4(5) . . . . ?
C35 C34 C6 C5 76.1(5) . . . . ?
C35 C34 C6 C7 -109.6(4) . . . . ?
C35 C34 C39 C38 -0.9(6) . . . . ?
C35 C34 C39 C40 -178.6(4) . . . . ?
C7 S3 C10 C11 -174.3(3) . . . . ?
C7 S3 C10 C9 1.3(3) . . . . ?
C7 C6 C5 N1 -6.5(6) . . . . ?
C7 C6 C5 C4 177.2(4) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C18 S1 C15 C14 179.3(3) . . . . ?
C18 S1 C15 C16 -1.4(3) . . . . ?
C18 C17 C16 C15 -0.7(6) . . . . ?
C18 C19 C20 N2 -4.3(8) . . . . ?
C18 C19 C20 C21 177.8(6) . . . . ?
C11 S2 C14 C15 -176.0(3) . . . . ?
C11 S2 C14 C13 1.7(3) . . . . ?
C11 C10 C9 C8 173.8(4) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C15 S1 C18 C17 1.0(3) . . . . ?
C15 S1 C18 C19 -179.6(4) . . . . ?
C15 C14 C13 C12 176.7(4) . . . . ?
C9 C10 C11 S2 177.7(3) . . . . ?
C9 C10 C11 C12 -4.7(7) . . . . ?
C9 C8 C7 S3 0.3(5) . . . . ?
C9 C8 C7 C6 -177.0(4) . . . . ?
C39 C34 C6 C5 -102.3(4) . . . . ?
C39 C34 C6 C7 71.9(5) . . . . ?
C39 C34 C35 C36 2.0(6) . . . . ?
C39 C34 C35 C41 -175.9(4) . . . . ?
C39 C38 C37 C36 0.4(7) . . . . ?
C39 C38 C37 C42 -179.5(5) . . . . ?
C25 C19 C20 N2 177.1(4) . . . . ?
C25 C19 C20 C21 -0.8(8) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C25 C30 C29 C28 -0.7(8) . . . . ?
C14 S2 C11 C10 175.7(3) . . . . ?
C14 S2 C11 C12 -2.3(3) . . . . ?
C14 C15 C16 C17 -179.3(4) . . . . ?
C17 C18 C19 C25 -16.5(6) . . . . ?
C17 C18 C19 C20 164.9(5) . . . . ?
C1 C2 C3 C4 -173.7(4) . . . . ?
C19 C18 C17 C16 -179.7(4) . . . . ?
C19 C25 C26 C27 178.4(4) . . . . ?
C19 C25 C26 C32 -1.8(7) . . . . ?
C19 C25 C30 C29 -177.6(4) . . . . ?
C19 C25 C30 C31 2.2(7) . . . . ?
C19 C20 C21 C22 -179.7(6) . . . . ?
C38 C37 C36 C35 0.8(7) . . . . ?
C16 C15 C14 S2 -1.3(6) . . . . ?
C16 C15 C14 C13 -178.5(4) . . . . ?
C26 C25 C19 C18 92.9(5) . . . . ?
C26 C25 C19 C20 -88.4(5) . . . . ?
C26 C25 C30 C29 1.0(7) . . . . ?
C26 C25 C30 C31 -179.3(5) . . . . ?
C20 N2 C23 C24 -179.7(6) . . . . ?
C20 N2 C23 C22 1.5(7) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C40 C39 C38 C37 177.4(4) . . . . ?
C41 C35 C36 C37 176.0(4) . . . . ?
C30 C25 C19 C18 -88.5(5) . . . . ?
C30 C25 C19 C20 90.2(5) . . . . ?
C30 C25 C26 C27 -0.1(7) . . . . ?
C30 C25 C26 C32 179.7(5) . . . . ?
C29 C28 C27 C26 1.4(8) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C23 N2 C20 C19 179.6(5) . . . . ?
C23 N2 C20 C21 -2.2(6) . . . . ?
C42 C37 C36 C35 -179.2(5) . . . . ?
C32 C26 C27 C28 179.1(5) . . . . ?
C31 C30 C29 C28 179.5(6) . . . . ?
C24 C23 C22 C21 -179.0(7) . . . . ?
C33 C28 C29 C30 180.0(5) . . . . ?
C33 C28 C27 C26 -179.1(5) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.368
_oxdiff_exptl_absorpt_empirical_full_min 0.209
