# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_130304lt_0m
_database_code_depnum_ccdc_archive 'CCDC 1580567'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N O P'
_chemical_formula_weight         649.73

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_hall  '-C 2yc'

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

_cell_length_a                   36.2541(10)
_cell_length_b                   8.8399(3)
_cell_length_c                   21.2189(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3730(10)
_cell_angle_gamma                90.00
_cell_volume                     6689.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.3737
_cell_measurement_theta_max      26.4377

_exptl_crystal_description       Columnar
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            25022
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.48
_reflns_number_total             6873
_reflns_number_gt                5811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+8.5013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6873
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.528461(9) 0.74395(4) 0.080221(16) 0.01304(9) Uani 1 1 d . . .
O1 O 0.52076(3) 0.79833(12) 0.01292(5) 0.0187(2) Uani 1 1 d . . .
N1 N 0.31177(3) 0.07690(14) 0.18491(5) 0.0156(2) Uani 1 1 d . . .
C1 C 0.19002(5) -0.1050(3) -0.01405(9) 0.0384(5) Uani 1 1 d . . .
H1A H 0.1813 -0.0172 -0.0408 0.058 Uiso 1 1 calc R . .
H1B H 0.1693 -0.1455 0.0048 0.058 Uiso 1 1 calc R . .
H1C H 0.1990 -0.1831 -0.0404 0.058 Uiso 1 1 calc R . .
C2 C 0.22170(4) -0.0576(2) 0.03894(7) 0.0258(4) Uani 1 1 d . . .
C3 C 0.23797(4) -0.1587(2) 0.08580(9) 0.0318(4) Uani 1 1 d . . .
H3 H 0.2287 -0.2594 0.0849 0.038 Uiso 1 1 calc R . .
C4 C 0.26743(4) -0.11649(19) 0.13401(8) 0.0268(4) Uani 1 1 d . . .
H4 H 0.2782 -0.1886 0.1651 0.032 Uiso 1 1 calc R . .
C5 C 0.28115(4) 0.03095(17) 0.13690(7) 0.0164(3) Uani 1 1 d . . .
C6 C 0.33967(4) 0.17460(17) 0.16681(6) 0.0145(3) Uani 1 1 d . . .
C7 C 0.36557(4) 0.11404(16) 0.13155(6) 0.0144(3) Uani 1 1 d . . .
C8 C 0.39439(4) 0.21003(17) 0.11459(6) 0.0143(3) Uani 1 1 d . . .
C9 C 0.39709(4) 0.36207(16) 0.13520(6) 0.0142(3) Uani 1 1 d . . .
C10 C 0.42873(4) 0.45935(16) 0.12226(6) 0.0142(3) Uani 1 1 d . . .
C11 C 0.43150(4) 0.50355(17) 0.06024(7) 0.0168(3) Uani 1 1 d . . .
H11 H 0.4126 0.4743 0.0254 0.020 Uiso 1 1 calc R . .
C12 C 0.46172(4) 0.59014(17) 0.04885(6) 0.0159(3) Uani 1 1 d . . .
H12 H 0.4633 0.6184 0.0062 0.019 Uiso 1 1 calc R . .
C13 C 0.48955(4) 0.63560(16) 0.09919(6) 0.0134(3) Uani 1 1 d . . .
C14 C 0.53612(4) 0.89401(17) 0.13849(7) 0.0154(3) Uani 1 1 d . . .
C15 C 0.52003(4) 1.03427(17) 0.12102(7) 0.0202(3) Uani 1 1 d . . .
H15 H 0.5075 1.0517 0.0784 0.024 Uiso 1 1 calc R . .
C16 C 0.52255(4) 1.14841(19) 0.16656(8) 0.0269(4) Uani 1 1 d . . .
H16 H 0.5114 1.2441 0.1551 0.032 Uiso 1 1 calc R . .
C17 C 0.54128(4) 1.1237(2) 0.22875(8) 0.0278(4) Uani 1 1 d . . .
H17 H 0.5429 1.2025 0.2596 0.033 Uiso 1 1 calc R . .
C18 C 0.63355(4) 0.4437(2) 0.11852(7) 0.0269(4) Uani 1 1 d . . .
H18 H 0.6554 0.3819 0.1250 0.032 Uiso 1 1 calc R . .
C19 C 0.59963(5) 0.3846(2) 0.12798(8) 0.0299(4) Uani 1 1 d . . .
H19 H 0.5982 0.2825 0.1412 0.036 Uiso 1 1 calc R . .
C20 C 0.56765(4) 0.47493(19) 0.11817(8) 0.0237(3) Uani 1 1 d . . .
H20 H 0.5444 0.4341 0.1249 0.028 Uiso 1 1 calc R . .
C21 C 0.56943(4) 0.62402(17) 0.09870(6) 0.0157(3) Uani 1 1 d . . .
C22 C 0.45637(4) 0.50740(17) 0.17288(6) 0.0159(3) Uani 1 1 d . . .
H22 H 0.4547 0.4796 0.2155 0.019 Uiso 1 1 calc R . .
C23 C 0.48631(4) 0.59526(17) 0.16170(6) 0.0161(3) Uani 1 1 d . . .
H23 H 0.5047 0.6281 0.1967 0.019 Uiso 1 1 calc R . .
C24 C 0.42053(4) 0.14392(17) 0.07946(6) 0.0171(3) Uani 1 1 d . . .
H24 H 0.4395 0.2056 0.0672 0.021 Uiso 1 1 calc R . .
C25 C 0.41882(4) -0.00548(18) 0.06324(7) 0.0194(3) Uani 1 1 d . . .
H25 H 0.4363 -0.0464 0.0395 0.023 Uiso 1 1 calc R . .
C26 C 0.39096(4) -0.10018(17) 0.08168(7) 0.0189(3) Uani 1 1 d . . .
H26 H 0.3903 -0.2047 0.0711 0.023 Uiso 1 1 calc R . .
C27 C 0.36514(4) -0.04252(17) 0.11442(6) 0.0166(3) Uani 1 1 d . . .
H27 H 0.3466 -0.1073 0.1261 0.020 Uiso 1 1 calc R . .
C28 C 0.23550(4) 0.0883(2) 0.04251(8) 0.0291(4) Uani 1 1 d . . .
H28 H 0.2247 0.1603 0.0113 0.035 Uiso 1 1 calc R . .
C29 C 0.26485(4) 0.1328(2) 0.09072(7) 0.0244(3) Uani 1 1 d . . .
H29 H 0.2737 0.2340 0.0919 0.029 Uiso 1 1 calc R . .
C30 C 0.31397(4) 0.04030(16) 0.25022(6) 0.0149(3) Uani 1 1 d . . .
C31 C 0.34797(4) 0.05301(17) 0.29298(7) 0.0173(3) Uani 1 1 d . . .
H31 H 0.3700 0.0808 0.2775 0.021 Uiso 1 1 calc R . .
C32 C 0.34984(4) 0.02552(17) 0.35776(7) 0.0186(3) Uani 1 1 d . . .
H32 H 0.3732 0.0368 0.3860 0.022 Uiso 1 1 calc R . .
C33 C 0.31849(4) -0.01820(19) 0.38260(7) 0.0236(3) Uani 1 1 d . . .
C34 C 0.32057(5) -0.0449(2) 0.45337(8) 0.0341(4) Uani 1 1 d . . .
H34A H 0.2951 -0.0526 0.4628 0.051 Uiso 1 1 calc R . .
H34B H 0.3337 0.0396 0.4775 0.051 Uiso 1 1 calc R . .
H34C H 0.3342 -0.1392 0.4658 0.051 Uiso 1 1 calc R . .
C35 C 0.28506(4) -0.0333(2) 0.33940(8) 0.0314(4) Uani 1 1 d . . .
H35 H 0.2632 -0.0646 0.3548 0.038 Uiso 1 1 calc R . .
C36 C 0.28240(4) -0.0044(2) 0.27467(7) 0.0258(4) Uani 1 1 d . . .
H36 H 0.2590 -0.0151 0.2467 0.031 Uiso 1 1 calc R . .
C37 C 0.34155(4) 0.32699(17) 0.18587(6) 0.0147(3) Uani 1 1 d . . .
C38 C 0.37108(4) 0.42142(16) 0.17057(6) 0.0143(3) Uani 1 1 d . . .
C39 C 0.37251(4) 0.57609(17) 0.19130(7) 0.0170(3) Uani 1 1 d . . .
H39 H 0.3916 0.6405 0.1811 0.020 Uiso 1 1 calc R . .
C40 C 0.34719(4) 0.63272(18) 0.22527(7) 0.0195(3) Uani 1 1 d . . .
H40 H 0.3490 0.7350 0.2392 0.023 Uiso 1 1 calc R . .
C41 C 0.31798(4) 0.53919(18) 0.23995(7) 0.0200(3) Uani 1 1 d . . .
H41 H 0.3003 0.5795 0.2635 0.024 Uiso 1 1 calc R . .
C42 C 0.31513(4) 0.39255(17) 0.22056(7) 0.0174(3) Uani 1 1 d . . .
H42 H 0.2952 0.3322 0.2302 0.021 Uiso 1 1 calc R . .
C43 C 0.55512(4) 0.86988(18) 0.20110(7) 0.0193(3) Uani 1 1 d . . .
H43 H 0.5664 0.7746 0.2129 0.023 Uiso 1 1 calc R . .
C44 C 0.55753(4) 0.9851(2) 0.24603(7) 0.0252(3) Uani 1 1 d . . .
H44 H 0.5703 0.9686 0.2886 0.030 Uiso 1 1 calc R . .
C45 C 0.60388(4) 0.68290(19) 0.08956(7) 0.0207(3) Uani 1 1 d . . .
H45 H 0.6055 0.7851 0.0764 0.025 Uiso 1 1 calc R . .
C46 C 0.63568(4) 0.5927(2) 0.09957(8) 0.0255(4) Uani 1 1 d . . .
H46 H 0.6590 0.6333 0.0934 0.031 Uiso 1 1 calc R . .


_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
P1 O1 1.4849(10) . ?
P1 C14 1.8006(15) . ?
P1 C13 1.8093(13) . ?
P1 C21 1.8094(14) . ?
N1 C30 1.4113(17) . ?
N1 C5 1.4242(17) . ?
N1 C6 1.4339(17) . ?
C1 C2 1.514(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C28 1.381(3) . ?
C2 C3 1.387(2) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C29 1.383(2) . ?
C6 C37 1.405(2) . ?
C6 C7 1.4073(19) . ?
C7 C27 1.430(2) . ?
C7 C8 1.4413(19) . ?
C8 C9 1.411(2) . ?
C8 C24 1.4316(19) . ?
C9 C38 1.4080(19) . ?
C9 C10 1.4981(18) . ?
C10 C11 1.3935(19) . ?
C10 C22 1.3967(19) . ?
C11 C12 1.3927(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3902(18) . ?
C12 H12 0.9500 . ?
C13 C23 1.3986(19) . ?
C14 C15 1.392(2) . ?
C14 C43 1.3984(19) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C44 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(2) . ?
C18 C46 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 C45 1.3984(19) . ?
C22 C23 1.3893(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.363(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C36 1.3962(19) . ?
C30 C31 1.3972(19) . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C35 1.388(2) . ?
C33 C34 1.509(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.4313(19) . ?
C37 C38 1.4401(19) . ?
C38 C39 1.434(2) . ?
C39 C40 1.361(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.421(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.358(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.386(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C14 113.64(7) . . ?
O1 P1 C13 111.49(6) . . ?
C14 P1 C13 105.50(6) . . ?
O1 P1 C21 113.77(6) . . ?
C14 P1 C21 105.29(6) . . ?
C13 P1 C21 106.50(7) . . ?
C30 N1 C5 122.40(11) . . ?
C30 N1 C6 118.89(11) . . ?
C5 N1 C6 118.49(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C28 C2 C3 117.33(14) . . ?
C28 C2 C1 121.22(16) . . ?
C3 C2 C1 121.44(17) . . ?
C2 C3 C4 121.74(16) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 120.29(15) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C29 C5 C4 118.34(13) . . ?
C29 C5 N1 119.99(13) . . ?
C4 C5 N1 121.66(13) . . ?
C37 C6 C7 121.03(12) . . ?
C37 C6 N1 120.03(12) . . ?
C7 C6 N1 118.91(13) . . ?
C6 C7 C27 121.70(12) . . ?
C6 C7 C8 119.47(13) . . ?
C27 C7 C8 118.77(12) . . ?
C9 C8 C24 122.33(12) . . ?
C9 C8 C7 119.75(12) . . ?
C24 C8 C7 117.86(13) . . ?
C38 C9 C8 120.29(12) . . ?
C38 C9 C10 119.49(13) . . ?
C8 C9 C10 120.16(12) . . ?
C11 C10 C22 118.51(12) . . ?
C11 C10 C9 121.46(12) . . ?
C22 C10 C9 120.04(12) . . ?
C12 C11 C10 120.70(13) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.69(12) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C23 118.79(12) . . ?
C12 C13 P1 117.98(10) . . ?
C23 C13 P1 123.23(10) . . ?
C15 C14 C43 120.01(14) . . ?
C15 C14 P1 117.91(11) . . ?
C43 C14 P1 121.92(11) . . ?
C16 C15 C14 119.35(14) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.44(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C44 C17 C16 120.30(15) . . ?
C44 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C46 119.92(15) . . ?
C19 C18 H18 120.0 . . ?
C46 C18 H18 120.0 . . ?
C18 C19 C20 120.02(16) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.51(14) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C45 119.06(13) . . ?
C20 C21 P1 122.77(11) . . ?
C45 C21 P1 118.08(12) . . ?
C23 C22 C10 120.87(12) . . ?
C23 C22 H22 119.6 . . ?
C10 C22 H22 119.6 . . ?
C22 C23 C13 120.41(12) . . ?
C22 C23 H23 119.8 . . ?
C13 C23 H23 119.8 . . ?
C25 C24 C8 121.51(13) . . ?
C25 C24 H24 119.2 . . ?
C8 C24 H24 119.2 . . ?
C24 C25 C26 120.25(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.57(14) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C7 121.00(13) . . ?
C26 C27 H27 119.5 . . ?
C7 C27 H27 119.5 . . ?
C2 C28 C29 121.69(16) . . ?
C2 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C5 C29 C28 120.60(15) . . ?
C5 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C36 C30 C31 117.88(13) . . ?
C36 C30 N1 121.65(12) . . ?
C31 C30 N1 120.43(12) . . ?
C32 C31 C30 120.68(13) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 121.81(13) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C35 C33 C32 116.91(13) . . ?
C35 C33 C34 121.55(14) . . ?
C32 C33 C34 121.53(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 122.29(14) . . ?
C36 C35 H35 118.9 . . ?
C33 C35 H35 118.9 . . ?
C35 C36 C30 120.41(14) . . ?
C35 C36 H36 119.8 . . ?
C30 C36 H36 119.8 . . ?
C6 C37 C42 122.29(12) . . ?
C6 C37 C38 119.37(12) . . ?
C42 C37 C38 118.34(13) . . ?
C9 C38 C39 121.87(12) . . ?
C9 C38 C37 120.04(13) . . ?
C39 C38 C37 118.08(12) . . ?
C40 C39 C38 121.51(13) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 120.16(14) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.51(13) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 121.38(13) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C44 C43 C14 120.02(15) . . ?
C44 C43 H43 120.0 . . ?
C14 C43 H43 120.0 . . ?
C17 C44 C43 119.88(15) . . ?
C17 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C21 120.23(15) . . ?
C46 C45 H45 119.9 . . ?
C21 C45 H45 119.9 . . ?
C18 C46 C45 120.26(15) . . ?
C18 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.045
