# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_temp_a
_database_code_depnum_ccdc_archive 'CCDC 1879646'
_audit_update_record             
;
2018-11-18 deposited with the CCDC.
2019-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                80.322(7)
_cell_angle_beta                 75.391(6)
_cell_angle_gamma                85.563(7)
_cell_length_a                   8.6222(8)
_cell_length_b                   14.4811(14)
_cell_length_c                   16.4786(15)
_cell_volume                     1961.3(3)
_chemical_formula_moiety         'C94 H76 Cl4 N4 O6 S4'
_chemical_formula_sum            'C94 H76 Cl4 N4 O6 S4'
_chemical_formula_weight         1627.75
_diffrn_measured_fraction_theta_full 0.9780
_diffrn_measured_fraction_theta_max 0.9780
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2244
_diffrn_reflns_av_unetI/netI     0.2326
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18429
_diffrn_reflns_theta_full        50.5597
_diffrn_reflns_theta_max         50.56
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.848
_exptl_crystal_F_000             852.9844
_exptl_crystal_density_diffrn    1.3780
_refine_diff_density_max         0.9028
_refine_diff_density_min         -0.7491
_refine_diff_density_rms         0.1900
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0670
_refine_ls_d_res_high            0.9982
_refine_ls_d_res_low             15.7556
_refine_ls_goodness_of_fit_ref   0.8506
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     506
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8506
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1686
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -7
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1740
_reflns_number_total             4054
_reflns_threshold_expression     I>=2u(I)
_space_group_IT_number           2
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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
Cl1 Cl 1.2060(3) 0.16353(19) 0.34374(16) 0.0597(9) Uani 1.000000
Cl2 Cl 1.3341(3) 0.33045(18) 0.20051(15) 0.0545(9) Uani 1.000000
S1 S 0.2016(3) 0.66614(18) 0.76108(14) 0.0351(7) Uani 1.000000
S2 S 0.5201(3) 0.45624(18) 0.66181(14) 0.0337(8) Uani 1.000000
O1 O 0.4098(8) 0.1395(4) 0.7233(4) 0.0464(18) Uani 1.000000
O2 O 0.5101(8) 0.1904(5) 1.0690(4) 0.058(2) Uani 1.000000
O3 O 0.7304(7) 0.3634(4) 0.5527(4) 0.0410(18) Uani 1.000000
N1 N 0.8373(10) 0.7837(7) 0.4195(5) 0.052(3) Uani 1.000000
N2 N 1.2304(10) 0.6719(6) 0.2427(5) 0.048(2) Uani 1.000000
C1 C 0.1773(11) 0.5649(6) 0.8358(5) 0.029(2) Uani 1.000000
C2 C 0.0765(10) 0.5414(7) 0.9197(5) 0.024(2) Uani 1.000000
C3 C 0.1157(10) 0.4473(7) 0.9493(6) 0.026(2) Uani 1.000000
C4 C 0.2520(9) 0.4067(6) 0.8824(5) 0.021(2) Uani 1.000000
C5 C 0.2747(10) 0.4912(7) 0.8110(6) 0.027(2) Uani 1.000000
C6 C 0.3733(9) 0.5134(7) 0.7277(6) 0.028(3) Uani 1.000000
C7 C 0.3490(9) 0.6069(7) 0.6937(6) 0.027(3) Uani 1.000000
C8 C 0.4537(10) 0.6311(7) 0.6143(6) 0.032(3) Uani 1.000000
H8 H 0.4552(10) 0.6924(7) 0.5826(6) 0.039(3) Uiso 1.000000
C9 C 0.5550(11) 0.5585(6) 0.5856(6) 0.030(3) Uani 1.000000
C10 C 0.6708(10) 0.5779(7) 0.5072(5) 0.032(3) Uani 1.000000
C11 C 0.7905(10) 0.5178(7) 0.4688(5) 0.024(2) Uani 1.000000
C12 C 0.8104(10) 0.4151(8) 0.4910(6) 0.032(3) Uani 1.000000
C13 C 0.9450(10) 0.3800(8) 0.4257(6) 0.028(3) Uani 1.000000
C14 C 1.0010(10) 0.2901(7) 0.4211(5) 0.031(3) Uani 1.000000
H14 H 0.9552(10) 0.2394(7) 0.4626(5) 0.037(3) Uiso 1.000000
C15 C 1.1313(11) 0.2755(7) 0.3512(6) 0.039(3) Uani 1.000000
C16 C 1.1870(10) 0.3516(8) 0.2903(6) 0.033(3) Uani 1.000000
C17 C 1.1320(11) 0.4437(7) 0.2947(6) 0.035(3) Uani 1.000000
H17 H 1.1759(11) 0.4943(7) 0.2525(6) 0.042(3) Uiso 1.000000
C18 C 1.0045(11) 0.4576(7) 0.3673(5) 0.025(2) Uani 1.000000
C19 C 0.9217(10) 0.5448(7) 0.3910(5) 0.022(2) Uani 1.000000
C20 C 0.9653(11) 0.6322(7) 0.3606(5) 0.029(2) Uani 1.000000
C21 C 0.8915(12) 0.7165(8) 0.3921(6) 0.037(3) Uani 1.000000
C22 C 1.1157(12) 0.6533(7) 0.2934(6) 0.036(3) Uani 1.000000
C23 C 0.0413(10) 0.4057(7) 1.0298(6) 0.030(3) Uani 1.000000
H23 H 0.0689(10) 0.3430(7) 1.0507(6) 0.036(3) Uiso 1.000000
C24 C 0.2096(11) 0.3212(6) 0.8523(5) 0.027(2) Uani 1.000000
C25 C 0.0534(10) 0.2914(7) 0.8703(5) 0.030(3) Uani 1.000000
H25 H -0.0317(10) 0.3260(7) 0.9022(5) 0.037(3) Uiso 1.000000
C26 C 0.0208(11) 0.2122(8) 0.8424(6) 0.039(3) Uani 1.000000
H26 H -0.0857(11) 0.1910(8) 0.8574(6) 0.046(3) Uiso 1.000000
C27 C 0.1420(13) 0.1635(7) 0.7928(6) 0.043(3) Uani 1.000000
H27 H 0.1191(13) 0.1098(7) 0.7724(6) 0.051(3) Uiso 1.000000
C28 C 0.2990(12) 0.1941(7) 0.7731(6) 0.039(3) Uani 1.000000
C29 C 0.3301(10) 0.2713(7) 0.8032(5) 0.029(3) Uani 1.000000
H29 H 0.4373(10) 0.2912(7) 0.7901(5) 0.035(3) Uiso 1.000000
C30 C 0.5756(11) 0.1636(7) 0.7053(6) 0.042(3) Uani 1.000000
H30a H 0.5889(11) 0.2303(7) 0.6798(6) 0.051(3) Uiso 1.000000
H30b H 0.6140(11) 0.1527(7) 0.7580(6) 0.051(3) Uiso 1.000000
C31 C 0.6679(11) 0.1007(7) 0.6438(6) 0.046(3) Uani 1.000000
H31a H 0.7840(11) 0.1051(7) 0.6387(6) 0.055(4) Uiso 1.000000
H31b H 0.6389(11) 0.0350(7) 0.6668(6) 0.055(4) Uiso 1.000000
C32 C 0.6358(11) 0.1254(7) 0.5571(6) 0.051(3) Uani 1.000000
H32a H 0.5201(11) 0.1192(7) 0.5623(6) 0.061(4) Uiso 1.000000
H32b H 0.6613(11) 0.1918(7) 0.5352(6) 0.061(4) Uiso 1.000000
C33 C 0.7315(12) 0.0649(7) 0.4930(6) 0.056(3) Uani 1.000000
H33a H 0.8470(12) 0.0676(7) 0.4905(6) 0.067(4) Uiso 1.000000
H33b H 0.7004(12) -0.0010(7) 0.5127(6) 0.067(4) Uiso 1.000000
C34 C 0.7050(14) 0.0960(8) 0.4024(7) 0.073(4) Uani 1.000000
H34a H 0.5888(14) 0.0964(8) 0.4056(7) 0.088(5) Uiso 1.000000
H34b H 0.7409(14) 0.1610(8) 0.3818(7) 0.088(5) Uiso 1.000000
C35 C 0.7906(15) 0.0355(8) 0.3407(7) 0.093(4) Uani 1.000000
H35a H 0.758(7) 0.054(4) 0.2872(17) 0.140(6) Uiso 1.000000
H35b H 0.9065(15) 0.042(4) 0.331(4) 0.140(6) Uiso 1.000000
H35c H 0.764(8) -0.0299(10) 0.363(2) 0.140(6) Uiso 1.000000
C36 C 0.3967(10) 0.3834(7) 0.9233(6) 0.032(3) Uani 1.000000
C37 C 0.5216(11) 0.4441(7) 0.9079(5) 0.034(3) Uani 1.000000
H37 H 0.5231(11) 0.5010(7) 0.8695(5) 0.041(3) Uiso 1.000000
C38 C 0.6429(11) 0.4208(8) 0.9488(6) 0.039(3) Uani 1.000000
H38 H 0.7261(11) 0.4636(8) 0.9396(6) 0.047(3) Uiso 1.000000
C39 C 0.6481(10) 0.3362(9) 1.0037(6) 0.042(3) Uani 1.000000
H39 H 0.7333(10) 0.3204(9) 1.0311(6) 0.050(4) Uiso 1.000000
C40 C 0.5250(12) 0.2774(8) 1.0160(6) 0.037(3) Uani 1.000000
C41 C 0.4037(10) 0.2984(7) 0.9751(6) 0.032(3) Uani 1.000000
H41 H 0.3238(10) 0.2540(7) 0.9823(6) 0.038(3) Uiso 1.000000
C42 C 0.6351(14) 0.1514(9) 1.1094(8) 0.084(4) Uani 1.000000
H42a H 0.7369(14) 0.1831(9) 1.0816(8) 0.101(5) Uiso 1.000000
H42b H 0.6057(14) 0.1590(9) 1.1701(8) 0.101(5) Uiso 1.000000
C43 C 0.6535(14) 0.0469(9) 1.1005(8) 0.096(5) Uani 1.000000
H43a H 0.7184(14) 0.0128(9) 1.1385(8) 0.115(6) Uiso 1.000000
H43b H 0.5470(14) 0.0187(9) 1.1157(8) 0.115(6) Uiso 1.000000
C44 C 0.7398(18) 0.0404(12) 1.0049(9) 0.135(6) Uani 1.000000
H44a H 0.6684(18) 0.0718(12) 0.9693(9) 0.162(7) Uiso 1.000000
H44b H 0.8381(18) 0.0770(12) 0.9898(9) 0.162(7) Uiso 1.000000
C45 C 0.7841(15) -0.0492(9) 0.9818(8) 0.091(5) Uani 1.000000
H45a H 0.8605(15) -0.0802(9) 1.0146(8) 0.109(6) Uiso 1.000000
H45b H 0.6874(15) -0.0873(9) 0.9980(8) 0.109(6) Uiso 1.000000
C46 C 0.8609(16) -0.0485(9) 0.8870(9) 0.122(7) Uani 1.000000
H46a H 0.7808(16) -0.0238(9) 0.8542(9) 0.147(8) Uiso 1.000000
H46b H 0.9515(16) -0.0056(9) 0.8692(9) 0.147(8) Uiso 1.000000
C47 C 0.9190(15) -0.1406(9) 0.8668(8) 0.115(5) Uani 1.000000
H47a H 0.967(10) -0.1360(14) 0.8058(12) 0.173(8) Uiso 1.000000
H47b H 1.000(8) -0.165(3) 0.898(5) 0.173(8) Uiso 1.000000
H47c H 0.829(2) -0.183(2) 0.883(6) 0.173(8) Uiso 1.000000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C15 1.710(10) .
Cl2 C16 1.743(9) .
S1 C1 1.737(9) .
S1 C7 1.739(8) .
S2 C6 1.707(8) .
S2 C9 1.765(9) .
O1 C28 1.385(10) .
O1 C30 1.443(9) .
O2 C40 1.402(11) .
O2 C42 1.438(11) .
O3 C12 1.242(10) .
N1 C21 1.158(11) .
N2 C22 1.139(10) .
C1 C5 1.359(11) .
C1 C2 1.437(11) .
C2 C23 1.406(11) 2_567
C2 C3 1.413(11) .
C3 C23 1.377(11) .
C3 C4 1.549(11) .
C4 C24 1.510(11) .
C4 C5 1.536(11) .
C4 C36 1.551(11) .
C5 C6 1.419(11) .
C6 C7 1.398(11) .
C7 C8 1.396(10) .
C8 H8 0.9500 .
C8 C9 1.381(11) .
C9 C10 1.419(11) .
C10 C11 1.393(11) .
C11 C12 1.477(12) .
C11 C19 1.498(11) .
C12 C13 1.492(12) .
C13 C14 1.361(11) .
C13 C18 1.388(11) .
C14 H14 0.9500 .
C14 C15 1.424(11) .
C15 C16 1.386(12) .
C16 C17 1.387(11) .
C17 H17 0.9500 .
C17 C18 1.437(11) .
C18 C19 1.464(11) .
C19 C20 1.327(11) .
C20 C21 1.446(13) .
C20 C22 1.492(12) .
C23 H23 0.9500 .
C24 C29 1.383(11) .
C24 C25 1.390(11) .
C25 H25 0.9500 .
C25 C26 1.378(11) .
C26 H26 0.9500 .
C26 C27 1.380(11) .
C27 H27 0.9500 .
C27 C28 1.399(12) .
C28 C29 1.366(11) .
C29 H29 0.9500 .
C30 H30a 0.9900 .
C30 H30b 0.9900 .
C30 C31 1.510(11) .
C31 H31a 0.9900 .
C31 H31b 0.9900 .
C31 C32 1.501(12) .
C32 H32b 0.9900 .
C32 H32a 0.9900 .
C32 C33 1.525(12) .
C33 H33b 0.9900 .
C33 H33a 0.9900 .
C33 C34 1.553(13) .
C34 H34b 0.9900 .
C34 H34a 0.9900 .
C34 C35 1.472(13) .
C35 H35a 0.9800 .
C35 H35c 0.9800 .
C35 H35b 0.9800 .
C36 C41 1.382(11) .
C36 C37 1.389(11) .
C37 H37 0.9500 .
C37 C38 1.374(12) .
C38 H38 0.9500 .
C38 C39 1.401(12) .
C39 H39 0.9500 .
C39 C40 1.365(12) .
C40 C41 1.371(12) .
C41 H41 0.9500 .
C42 H42b 0.9900 .
C42 H42a 0.9900 .
C42 C43 1.537(15) .
C43 H43b 0.9900 .
C43 H43a 0.9900 .
C43 C44 1.579(16) .
C44 H44a 0.9900 .
C44 H44b 0.9900 .
C44 C45 1.410(15) .
C45 H45b 0.9900 .
C45 H45a 0.9900 .
C45 C46 1.534(15) .
C46 H46a 0.9900 .
C46 H46b 0.9900 .
C46 C47 1.450(14) .
C47 H47b 0.9800 .
C47 H47a 0.9800 .
C47 H47c 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
C7 S1 C1 89.2(5) . .
C9 S2 C6 91.3(5) . .
C30 O1 C28 116.6(7) . .
C42 O2 C40 121.3(8) . .
C2 C1 S1 134.0(8) . .
C5 C1 S1 114.3(7) . .
C5 C1 C2 111.7(8) . .
C3 C2 C1 107.0(8) . .
C23 C2 C1 131.5(10) 2_567 .
C23 C2 C3 121.4(8) 2_567 .
C4 C3 C2 110.8(8) . .
C23 C3 C2 120.4(8) . .
C23 C3 C4 128.7(10) . .
C5 C4 C3 99.6(7) . .
C24 C4 C3 114.9(7) . .
C24 C4 C5 111.0(7) . .
C36 C4 C3 106.5(7) . .
C36 C4 C5 114.3(7) . .
C36 C4 C24 110.3(7) . .
C4 C5 C1 110.8(7) . .
C6 C5 C1 112.2(9) . .
C6 C5 C4 137.0(9) . .
C5 C6 S2 135.9(8) . .
C7 C6 S2 112.7(6) . .
C7 C6 C5 111.3(8) . .
C6 C7 S1 113.0(6) . .
C8 C7 S1 135.3(8) . .
C8 C7 C6 111.6(8) . .
H8 C8 C7 122.8(6) . .
C9 C8 C7 114.4(9) . .
C9 C8 H8 122.8(5) . .
C8 C9 S2 110.0(7) . .
C10 C9 S2 131.6(8) . .
C10 C9 C8 118.3(9) . .
C11 C10 C9 128.2(9) . .
C12 C11 C10 128.5(8) . .
C19 C11 C10 126.0(9) . .
C19 C11 C12 105.4(8) . .
C11 C12 O3 127.5(8) . .
C13 C12 O3 123.4(10) . .
C13 C12 C11 109.1(9) . .
C14 C13 C12 128.2(10) . .
C18 C13 C12 106.8(10) . .
C18 C13 C14 125.0(9) . .
H14 C14 C13 121.5(5) . .
C15 C14 C13 116.9(9) . .
C15 C14 H14 121.5(6) . .
C14 C15 Cl1 118.3(8) . .
C16 C15 Cl1 122.9(8) . .
C16 C15 C14 118.7(9) . .
C15 C16 Cl2 117.9(8) . .
C17 C16 Cl2 117.4(8) . .
C17 C16 C15 124.7(9) . .
H17 C17 C16 122.2(5) . .
C18 C17 C16 115.7(9) . .
C18 C17 H17 122.2(6) . .
C17 C18 C13 118.8(9) . .
C19 C18 C13 111.9(8) . .
C19 C18 C17 129.2(9) . .
C18 C19 C11 106.7(8) . .
C20 C19 C11 124.1(8) . .
C20 C19 C18 128.4(8) . .
C21 C20 C19 127.1(8) . .
C22 C20 C19 121.5(8) . .
C22 C20 C21 111.0(8) . .
C20 C21 N1 177.0(11) . .
C20 C22 N2 178.0(10) . .
C3 C23 C2 118.2(8) . 2_567
H23 C23 C2 120.9(6) . 2_567
H23 C23 C3 120.9(6) . .
C25 C24 C4 122.8(8) . .
C29 C24 C4 118.9(8) . .
C29 C24 C25 118.3(9) . .
H25 C25 C24 119.7(6) . .
C26 C25 C24 120.7(8) . .
C26 C25 H25 119.7(5) . .
H26 C26 C25 119.8(5) . .
C27 C26 C25 120.4(9) . .
C27 C26 H26 119.8(6) . .
H27 C27 C26 120.4(6) . .
C28 C27 C26 119.2(9) . .
C28 C27 H27 120.4(6) . .
C27 C28 O1 113.8(10) . .
C29 C28 O1 126.5(9) . .
C29 C28 C27 119.7(9) . .
C28 C29 C24 121.7(9) . .
H29 C29 C24 119.2(6) . .
H29 C29 C28 119.2(6) . .
H30a C30 O1 110.5(5) . .
H30b C30 O1 110.5(4) . .
H30b C30 H30a 108.7 . .
C31 C30 O1 106.0(7) . .
C31 C30 H30a 110.5(5) . .
C31 C30 H30b 110.5(5) . .
H31a C31 C30 109.0(5) . .
H31b C31 C30 109.0(5) . .
H31b C31 H31a 107.8 . .
C32 C31 C30 113.0(8) . .
C32 C31 H31a 109.0(5) . .
C32 C31 H31b 109.0(5) . .
H32a C32 C31 108.7(5) . .
H32b C32 C31 108.7(5) . .
H32b C32 H32a 107.6 . .
C33 C32 C31 114.1(8) . .
C33 C32 H32a 108.7(6) . .
C33 C32 H32b 108.7(5) . .
H33a C33 C32 109.0(6) . .
H33b C33 C32 109.0(5) . .
H33b C33 H33a 107.8 . .
C34 C33 C32 113.1(8) . .
C34 C33 H33a 109.0(6) . .
C34 C33 H33b 109.0(6) . .
H34a C34 C33 108.8(6) . .
H34b C34 C33 108.8(6) . .
H34b C34 H34a 107.7 . .
C35 C34 C33 113.7(10) . .
C35 C34 H34a 108.8(7) . .
C35 C34 H34b 108.8(6) . .
H35a C35 C34 109.5 . .
H35b C35 C34 109.5 . .
H35b C35 H35a 109.5 . .
H35c C35 C34 109.5 . .
H35c C35 H35a 109.5 . .
H35c C35 H35b 109.5 . .
C37 C36 C4 122.2(9) . .
C41 C36 C4 118.9(8) . .
C41 C36 C37 118.8(9) . .
H37 C37 C36 120.4(6) . .
C38 C37 C36 119.2(10) . .
C38 C37 H37 120.4(6) . .
H38 C38 C37 118.9(6) . .
C39 C38 C37 122.2(9) . .
C39 C38 H38 118.9(6) . .
H39 C39 C38 121.5(6) . .
C40 C39 C38 117.0(9) . .
C40 C39 H39 121.5(7) . .
C39 C40 O2 124.7(9) . .
C41 C40 O2 113.3(9) . .
C41 C40 C39 122.0(10) . .
C40 C41 C36 120.6(9) . .
H41 C41 C36 119.7(5) . .
H41 C41 C40 119.7(7) . .
H42a C42 O2 110.4(6) . .
H42b C42 O2 110.4(6) . .
H42b C42 H42a 108.6 . .
C43 C42 O2 106.4(9) . .
C43 C42 H42a 110.4(7) . .
C43 C42 H42b 110.4(7) . .
H43a C43 C42 110.3(7) . .
H43b C43 C42 110.3(6) . .
H43b C43 H43a 108.536259533(17) . .
C44 C43 C42 107.2(11) . .
C44 C43 H43a 110.3(7) . .
C44 C43 H43b 110.3(8) . .
H44a C44 C43 107.7(7) . .
H44b C44 C43 107.7(8) . .
H44b C44 H44a 107.1 . .
C45 C44 C43 118.3(13) . .
C45 C44 H44a 107.7(9) . .
C45 C44 H44b 107.7(9) . .
H45a C45 C44 108.7(9) . .
H45b C45 C44 108.7(9) . .
H45b C45 H45a 107.597709463(18) . .
C46 C45 C44 114.4(11) . .
C46 C45 H45a 108.7(8) . .
C46 C45 H45b 108.7(7) . .
H46a C46 C45 109.0(8) . .
H46b C46 C45 109.0(7) . .
H46b C46 H46a 107.8 . .
C47 C46 C45 112.9(12) . .
C47 C46 H46a 109.0(9) . .
C47 C46 H46b 109.0(7) . .
H47a C47 C46 109.5 . .
H47b C47 C46 109.5 . .
H47b C47 H47a 109.5 . .
H47c C47 C46 109.5 . .
H47c C47 H47a 109.5 . .
H47c C47 H47b 109.5 . .


