# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_mx5582
_database_code_depnum_ccdc_archive 'CCDC 1837067'
_audit_update_record             
;
2018-04-14 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        COi7
_chemical_formula_moiety         'C94 H82 N4 O4 S4'
_chemical_formula_sum            'C94 H82 N4 O4 S4'
_chemical_formula_weight         1459.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.952(2)
_cell_length_b                   13.127(3)
_cell_length_c                   13.687(3)
_cell_angle_alpha                85.865(7)
_cell_angle_beta                 80.518(7)
_cell_angle_gamma                80.36(3)
_cell_volume                     1911.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      1.5100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26761
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.510
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7740
_reflns_number_total             8714
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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         0.773
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.155
_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)+(0.0462P)²+1.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25),
 C26(H26), C28(H28), C29(H29), C37(H37), C38(H38), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3765(2) 0.54852(18) 0.50586(16) 0.0200(5) Uani 1 1 d . . . . .
N1 N 0.6028(2) -0.1633(2) 1.04022(19) 0.0480(7) Uani 1 1 d . . . . .
O1 O 0.25423(14) 0.59936(12) 0.51872(11) 0.0201(3) Uani 1 1 d . . . . .
S1 S 0.47430(5) 0.23960(5) 0.69034(4) 0.02348(15) Uani 1 1 d . . . . .
C2 C 0.4050(2) 0.46358(17) 0.56770(17) 0.0207(5) Uani 1 1 d . . . . .
H2 H 0.3418 0.4395 0.6129 0.025 Uiso 1 1 calc R . . . .
N2 N 0.8816(2) -0.29894(19) 1.20558(18) 0.0405(6) Uani 1 1 d . . . . .
O2 O 1.05025(16) 0.01250(15) 0.77824(14) 0.0344(4) Uani 1 1 d . . . . .
S2 S 0.84744(5) 0.12350(4) 0.71953(4) 0.02115(14) Uani 1 1 d . . . . .
C3 C 0.5291(2) 0.41330(17) 0.56271(16) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.5697(2) 0.32109(17) 0.62100(17) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.6952(2) 0.28896(17) 0.62402(16) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.7155(2) 0.19756(17) 0.68406(17) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.6053(2) 0.16098(18) 0.72596(17) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.6266(2) 0.07296(18) 0.78865(18) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.5635 0.0384 0.8223 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7538(2) 0.04317(18) 0.79479(17) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.7915(2) -0.03536(18) 0.86596(17) 0.0222(5) Uani 1 1 d . . . . .
H10 H 0.7265 -0.0687 0.8980 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9045(2) -0.07187(18) 0.89689(17) 0.0220(5) Uani 1 1 d . . . . .
C12 C 1.0277(2) -0.04341(19) 0.85195(18) 0.0245(5) Uani 1 1 d . . . . .
C13 C 1.1212(2) -0.09843(19) 0.91156(18) 0.0245(5) Uani 1 1 d . . . . .
C14 C 1.2490(2) -0.0971(2) 0.89655(19) 0.0297(6) Uani 1 1 d . . . . .
H14 H 1.2861 -0.0563 0.8455 0.036 Uiso 1 1 calc R . . . .
C15 C 1.3201(2) -0.1584(2) 0.9601(2) 0.0356(6) Uani 1 1 d . . . . .
H15 H 1.4060 -0.1584 0.9525 0.043 Uiso 1 1 calc R . . . .
C16 C 1.2631(2) -0.2200(2) 1.0350(2) 0.0345(6) Uani 1 1 d . . . . .
H16 H 1.3124 -0.2619 1.0760 0.041 Uiso 1 1 calc R . . . .
C17 C 1.1350(2) -0.2209(2) 1.05044(19) 0.0298(6) Uani 1 1 d . . . . .
H17 H 1.0984 -0.2622 1.1013 0.036 Uiso 1 1 calc R . . . .
C18 C 1.0622(2) -0.15846(19) 0.98801(17) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.9260(2) -0.14299(18) 0.98255(17) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.8391(2) -0.18558(19) 1.04935(18) 0.0254(5) Uani 1 1 d . . . . .
C21 C 0.8679(2) -0.2490(2) 1.13575(19) 0.0290(5) Uani 1 1 d . . . . .
C22 C 0.7083(2) -0.1718(2) 1.04301(19) 0.0308(6) Uani 1 1 d . . . . .
C23 C 0.2094(2) 0.64638(17) 0.42863(16) 0.0185(4) Uani 1 1 d . . . . .
C24 C 0.0866(2) 0.71778(17) 0.46287(16) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.0832(2) 0.79055(18) 0.53271(17) 0.0220(5) Uani 1 1 d . . . . .
H25 H 0.1524 0.7899 0.5642 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0228(2) 0.86421(18) 0.55566(18) 0.0233(5) Uani 1 1 d . . . . .
H26 H -0.0237 0.9124 0.6024 0.028 Uiso 1 1 calc R . . . .
C27 C -0.1281(2) 0.86704(19) 0.50973(18) 0.0247(5) Uani 1 1 d . . . . .
C28 C -0.1248(2) 0.79198(19) 0.44201(18) 0.0258(5) Uani 1 1 d . . . . .
H28 H -0.1948 0.7911 0.4120 0.031 Uiso 1 1 calc R . . . .
C29 C -0.0188(2) 0.71842(18) 0.41858(18) 0.0241(5) Uani 1 1 d . . . . .
H29 H -0.0184 0.6692 0.3729 0.029 Uiso 1 1 calc R . . . .
C30 C -0.2404(2) 0.9513(2) 0.5301(2) 0.0291(5) Uani 1 1 d . . . . .
H30A H -0.3081 0.9221 0.5714 0.035 Uiso 1 1 calc R . . . .
H30B H -0.2184 1.0042 0.5668 0.035 Uiso 1 1 calc R . . . .
C31 C -0.2860(2) 1.0006(2) 0.4369(2) 0.0338(6) Uani 1 1 d . . . . .
H31A H -0.3197 0.9497 0.4056 0.041 Uiso 1 1 calc R . . . .
H31B H -0.2150 1.0198 0.3913 0.041 Uiso 1 1 calc R . . . .
C32 C -0.3865(2) 1.0965(2) 0.4540(2) 0.0310(6) Uani 1 1 d . . . . .
H32A H -0.4588 1.0774 0.4980 0.037 Uiso 1 1 calc R . . . .
H32B H -0.3538 1.1472 0.4863 0.037 Uiso 1 1 calc R . . . .
C33 C -0.4275(3) 1.1450(2) 0.3577(2) 0.0377(6) Uani 1 1 d . . . . .
H33A H -0.3534 1.1566 0.3114 0.045 Uiso 1 1 calc R . . . .
H33B H -0.4670 1.0959 0.3291 0.045 Uiso 1 1 calc R . . . .
C34 C -0.5172(3) 1.2462(2) 0.3679(2) 0.0433(7) Uani 1 1 d . . . . .
H34A H -0.5902 1.2361 0.4161 0.052 Uiso 1 1 calc R . . . .
H34B H -0.4765 1.2971 0.3926 0.052 Uiso 1 1 calc R . . . .
C35 C -0.5590(3) 1.2869(3) 0.2705(3) 0.0635(10) Uani 1 1 d . . . . .
H35A H -0.4869 1.2952 0.2220 0.095 Uiso 1 1 calc GR . . . .
H35B H -0.6124 1.3526 0.2796 0.095 Uiso 1 1 calc GR . . . .
H35C H -0.6044 1.2389 0.2480 0.095 Uiso 1 1 calc GR . . . .
C36 C 0.1911(2) 0.56227(18) 0.36395(17) 0.0212(5) Uani 1 1 d . . . . .
C37 C 0.2102(2) 0.57381(19) 0.26134(18) 0.0262(5) Uani 1 1 d . . . . .
H37 H 0.2434 0.6309 0.2307 0.031 Uiso 1 1 calc R . . . .
C38 C 0.1805(2) 0.5011(2) 0.2034(2) 0.0308(6) Uani 1 1 d . . . . .
H38 H 0.1925 0.5109 0.1347 0.037 Uiso 1 1 calc R . . . .
C39 C 0.1335(2) 0.4145(2) 0.2472(2) 0.0294(6) Uani 1 1 d . . . . .
C40 C 0.1177(2) 0.40192(19) 0.3501(2) 0.0302(6) Uani 1 1 d . . . . .
H40 H 0.0880 0.3433 0.3806 0.036 Uiso 1 1 calc R . . . .
C41 C 0.1451(2) 0.47454(19) 0.40791(18) 0.0254(5) Uani 1 1 d . . . . .
H41 H 0.1327 0.4648 0.4766 0.031 Uiso 1 1 calc R . . . .
C42 C 0.0972(3) 0.3343(2) 0.1882(2) 0.0403(7) Uani 1 1 d . . . . .
H42A H 0.1361 0.2661 0.2093 0.048 Uiso 1 1 calc R . . . .
H42B H 0.1290 0.3458 0.1186 0.048 Uiso 1 1 calc R . . . .
C43 C -0.0458(3) 0.3375(2) 0.2012(2) 0.0448(7) Uani 1 1 d . . . . .
H43A H -0.0632 0.2758 0.1748 0.054 Uiso 1 1 calc R . . . .
H43B H -0.0793 0.3371 0.2714 0.054 Uiso 1 1 calc R . . . .
C44 C -0.1109(3) 0.4305(3) 0.1505(3) 0.0488(8) Uani 1 1 d . . . . .
H44A H -0.0774 0.4308 0.0804 0.059 Uiso 1 1 calc R . . . .
H44B H -0.0932 0.4922 0.1769 0.059 Uiso 1 1 calc R . . . .
C45 C -0.2538(3) 0.4347(3) 0.1632(2) 0.0475(8) Uani 1 1 d . . . . .
H45A H -0.2716 0.3752 0.1331 0.057 Uiso 1 1 calc R . . . .
H45B H -0.2867 0.4301 0.2333 0.057 Uiso 1 1 calc R . . . .
C46 C -0.3200(3) 0.5316(3) 0.1174(3) 0.0599(9) Uani 1 1 d . . . . .
H46A H -0.2860 0.5361 0.0474 0.072 Uiso 1 1 calc R . . . .
H46B H -0.3018 0.5907 0.1477 0.072 Uiso 1 1 calc R . . . .
C47 C -0.4601(3) 0.5385(3) 0.1275(3) 0.0652(10) Uani 1 1 d . . . . .
H47A H -0.4945 0.6019 0.0957 0.098 Uiso 1 1 calc GR . . . .
H47B H -0.4954 0.5371 0.1965 0.098 Uiso 1 1 calc GR . . . .
H47C H -0.4795 0.4810 0.0968 0.098 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
C1 O1 1.382(3) . ?
C1 C2 1.375(3) . ?
C1 C3 1.409(3) 2_666 ?
N1 C22 1.150(3) . ?
O1 C23 1.460(3) . ?
S1 C4 1.743(2) . ?
S1 C7 1.738(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(3) . ?
N2 C21 1.136(3) . ?
O2 C12 1.220(3) . ?
S2 C6 1.720(2) . ?
S2 C9 1.756(2) . ?
C3 C1 1.409(3) 2_666 ?
C3 C4 1.448(3) . ?
C4 C5 1.375(3) . ?
C5 C6 1.412(3) . ?
C5 C23 1.514(3) 2_666 ?
C6 C7 1.394(3) . ?
C7 C8 1.399(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(3) . ?
C9 C10 1.424(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 C12 1.483(3) . ?
C11 C19 1.470(3) . ?
C12 C13 1.476(3) . ?
C13 C14 1.384(3) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(3) . ?
C18 C19 1.484(3) . ?
C19 C20 1.368(3) . ?
C20 C21 1.444(3) . ?
C20 C22 1.430(3) . ?
C23 C5 1.514(3) 2_666 ?
C23 C24 1.530(3) . ?
C23 C36 1.522(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.387(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(3) . ?
C27 C28 1.393(3) . ?
C27 C30 1.513(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.510(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.531(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.524(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.515(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.514(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.386(3) . ?
C36 C41 1.392(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(4) . ?
C39 C40 1.391(4) . ?
C39 C42 1.513(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.541(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.493(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.538(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.504(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.505(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O1 C1 C3 121.4(2) . 2_666 ?
C2 C1 O1 117.5(2) . . ?
C2 C1 C3 120.9(2) . 2_666 ?
C1 O1 C23 115.41(16) . . ?
C7 S1 C4 90.44(11) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C6 S2 C9 90.17(11) . . ?
C1 C3 C4 115.9(2) 2_666 . ?
C2 C3 C1 119.0(2) . 2_666 ?
C2 C3 C4 125.1(2) . . ?
C3 C4 S1 126.65(17) . . ?
C5 C4 S1 113.16(17) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 111.5(2) . . ?
C4 C5 C23 119.9(2) . 2_666 ?
C6 C5 C23 128.5(2) . 2_666 ?
C5 C6 S2 133.56(18) . . ?
C7 C6 S2 112.96(17) . . ?
C7 C6 C5 113.4(2) . . ?
C6 C7 S1 111.41(17) . . ?
C6 C7 C8 112.7(2) . . ?
C8 C7 S1 135.80(18) . . ?
C7 C8 H8 124.0 . . ?
C9 C8 C7 112.0(2) . . ?
C9 C8 H8 124.0 . . ?
C8 C9 S2 112.09(17) . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 S2 127.57(18) . . ?
C9 C10 H10 113.5 . . ?
C11 C10 C9 133.0(2) . . ?
C11 C10 H10 113.5 . . ?
C10 C11 C12 126.1(2) . . ?
C10 C11 C19 126.8(2) . . ?
C19 C11 C12 107.04(19) . . ?
O2 C12 C11 127.4(2) . . ?
O2 C12 C13 125.5(2) . . ?
C13 C12 C11 107.1(2) . . ?
C14 C13 C12 127.8(2) . . ?
C14 C13 C18 122.6(2) . . ?
C18 C13 C12 109.6(2) . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.9(3) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(2) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C19 108.8(2) . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 C19 132.2(2) . . ?
C11 C19 C18 107.5(2) . . ?
C20 C19 C11 128.1(2) . . ?
C20 C19 C18 124.4(2) . . ?
C19 C20 C21 124.2(2) . . ?
C19 C20 C22 124.3(2) . . ?
C22 C20 C21 111.5(2) . . ?
N2 C21 C20 175.1(3) . . ?
N1 C22 C20 177.8(3) . . ?
O1 C23 C5 107.83(17) . 2_666 ?
O1 C23 C24 106.06(17) . . ?
O1 C23 C36 109.72(17) . . ?
C5 C23 C24 109.00(18) 2_666 . ?
C5 C23 C36 111.80(18) 2_666 . ?
C36 C23 C24 112.19(18) . . ?
C25 C24 C23 119.7(2) . . ?
C29 C24 C23 121.1(2) . . ?
C29 C24 C25 118.9(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C30 121.0(2) . . ?
C28 C27 C26 117.9(2) . . ?
C28 C27 C30 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.5(2) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C30 H30A 109.0 . . ?
C27 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C27 113.1(2) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C30 C31 C32 114.2(2) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.4(2) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 115.1(2) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.2(3) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C23 121.7(2) . . ?
C37 C36 C41 118.4(2) . . ?
C41 C36 C23 119.7(2) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 118.2(2) . . ?
C38 C39 C42 122.8(3) . . ?
C40 C39 C42 118.9(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C39 C42 H42A 109.1 . . ?
C39 C42 H42B 109.1 . . ?
C39 C42 C43 112.4(2) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.8(3) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C43 C44 C45 113.3(3) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C44 113.2(3) . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
C45 C46 C47 114.9(3) . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, MeOH'
