# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_RGR528_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1550636'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H58 F6 N7 P'
_chemical_formula_weight         1022.10

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.7935(5)
_cell_length_b                   14.7935(5)
_cell_length_c                   42.5752(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8069.2(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.17

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32938
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         26.593
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3756
_reflns_number_gt                2196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+24.0758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3756
_refine_ls_number_parameters     235
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.25073(19) 0.22281(19) 0.73885(6) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.21238(19) 0.1710(2) 0.71140(6) 0.0405(7) Uani 1 1 d . . . . .
C1 C 0.1041(2) 0.0792(2) 0.76811(7) 0.0347(7) Uani 1 1 d . . . . .
C2 C 0.0805(2) -0.0247(2) 0.76802(7) 0.0360(7) Uani 1 1 d . . . . .
C3 C 0.1663(3) -0.0522(3) 0.76665(10) 0.0564(10) Uani 1 1 d . . . . .
H3A H 0.1408 -0.1169 0.7550 0.068 Uiso 1 1 calc R U . . .
H3B H 0.2248 0.0019 0.7551 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2038(5) -0.0644(5) 0.79749(14) 0.112(2) Uani 1 1 d . . . . .
H4A H 0.2563 -0.0837 0.7946 0.167 Uiso 1 1 calc R U . . .
H4B H 0.1466 -0.1178 0.8092 0.167 Uiso 1 1 calc R U . . .
H4C H 0.2330 0.0004 0.8088 0.167 Uiso 1 1 calc R U . . .
C5 C 0.2170(2) 0.1662(2) 0.76866(7) 0.0413(8) Uani 1 1 d . . . . .
H5A H 0.2261 0.2149 0.7853 0.050 Uiso 1 1 calc R U . . .
H5B H 0.2612 0.1368 0.7735 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3120(2) 0.3274(2) 0.73431(8) 0.0395(8) Uani 1 1 d . . . . .
C7 C 0.3129(2) 0.3432(3) 0.70256(8) 0.0453(8) Uani 1 1 d . . . . .
H7 H 0.3473 0.4068 0.6921 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2518(2) 0.2448(2) 0.68913(8) 0.0409(8) Uani 1 1 d . . . . .
C9 C 0.3638(2) 0.4030(2) 0.75983(8) 0.0436(8) Uani 1 1 d . . . . .
C10 C 0.4186(3) 0.3868(3) 0.78367(8) 0.0500(9) Uani 1 1 d . . . . .
H10 H 0.4202 0.3248 0.7842 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4704(3) 0.4615(3) 0.80650(9) 0.0640(11) Uani 1 1 d . . . . .
H11 H 0.5069 0.4497 0.8222 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4682(4) 0.5523(4) 0.80599(12) 0.0813(14) Uani 1 1 d . . . . .
H12 H 0.5022 0.6020 0.8216 0.098 Uiso 1 1 calc R U . . .
C13 C 0.4159(4) 0.5705(3) 0.78251(13) 0.0815(15) Uani 1 1 d . . . . .
H13 H 0.4153 0.6331 0.7821 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3635(3) 0.4960(3) 0.75927(10) 0.0625(11) Uani 1 1 d . . . . .
H14 H 0.3283 0.5089 0.7434 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2301(2) 0.2169(3) 0.65591(8) 0.0459(8) Uani 1 1 d . . . . .
C16 C 0.1996(3) 0.1161(3) 0.64556(9) 0.0527(9) Uani 1 1 d . . . . .
H16 H 0.1936 0.0658 0.6598 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1780(3) 0.0910(4) 0.61396(10) 0.0679(12) Uani 1 1 d . . . . .
H17 H 0.1553 0.0232 0.6073 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1898(4) 0.1658(5) 0.59253(10) 0.0771(14) Uani 1 1 d . . . . .
H18 H 0.1753 0.1486 0.5714 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2228(4) 0.2652(4) 0.60235(10) 0.0781(14) Uani 1 1 d . . . . .
H19 H 0.2328 0.3161 0.5877 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2416(3) 0.2911(3) 0.63365(9) 0.0623(11) Uani 1 1 d . . . . .
H20 H 0.2621 0.3587 0.6400 0.075 Uiso 1 1 calc R U . . .
N3 N 0.0000 0.0000 0.69689(14) 0.0397(11) Uani 1 3 d S T P . .
H3C H 0.0000 0.0000 0.6777(16) 0.043(19) Uiso 1 3 d S . P . .
H3D H -0.017(3) -0.068(3) 0.7021(9) 0.067(12) Uiso 1 1 d . . . . .
P2 P 0.3333 0.6667 0.6667 0.0834(9) Uani 1 6 d S T P . .
F2 F 0.3333 0.6667 0.7016(3) 0.237(10) Uani 0.84(3) 3 d S TU P A 2
F2' F 0.340(2) 0.7640(11) 0.6769(3) 0.267(5) Uani 0.722(11) 1 d . U P A -2
P1 P 0.6667 0.3333 0.8333 0.0653(8) Uani 1 6 d S T P . .
F1 F 0.5666(3) 0.2866(3) 0.81218(7) 0.1225(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.356(4) . ?
N1 C6 1.360(4) . ?
N1 C5 1.464(4) . ?
N2 C8 1.340(4) . ?
N2 N3 2.950(3) . ?
N2 N2 4.997(4) 3 ?
C1 C2 1.397(4) . ?
C1 C2 1.407(4) 2 ?
C1 C5 1.516(4) . ?
C2 C1 1.407(4) 3 ?
C2 C3 1.515(4) . ?
C3 C4 1.471(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.371(5) . ?
C6 C9 1.470(5) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9300 . ?
C8 C15 1.463(5) . ?
C9 C14 1.378(5) . ?
C9 C10 1.392(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.395(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N3 N3 0.000000(1) 2 ?
N3 N3 0.000000(1) 3 ?
N3 H3C 0.82(7) . ?
N3 H3D 0.94(4) . ?
P2 F2' 1.459(6) . ?
P2 F2 1.485(11) 13_566 ?
P2 F2 1.485(11) . ?
F2 F2' 1.744(12) . ?
P1 F1 1.567(3) 17_556 ?
P1 F1 1.567(3) 2_655 ?
P1 F1 1.567(3) 3_665 ?
P1 F1 1.567(3) 18_546 ?
P1 F1 1.567(3) 16_656 ?
P1 F1 1.568(3) . ?

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
N2 N1 C6 111.9(3) . . ?
N2 N1 C5 119.8(2) . . ?
C6 N1 C5 128.0(3) . . ?
C8 N2 N1 105.1(3) . . ?
C8 N2 N3 113.2(2) . . ?
N1 N2 N3 129.1(2) . . ?
C8 N2 N2 134.35(18) . 3 ?
N1 N2 N2 120.39(16) . 3 ?
N3 N2 N2 32.13(4) . 3 ?
C2 C1 C2 121.3(3) . 2 ?
C2 C1 C5 119.8(3) . . ?
C2 C1 C5 118.9(3) 2 . ?
C1 C2 C1 118.7(3) . 3 ?
C1 C2 C3 121.0(3) . . ?
C1 C2 C3 120.3(3) 3 . ?
C4 C3 C2 114.6(4) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C1 112.8(3) . . ?
N1 C5 H5A 109.0 . . ?
C1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 106.1(3) . . ?
N1 C6 C9 123.9(3) . . ?
C7 C6 C9 130.0(3) . . ?
C6 C7 C8 106.3(3) . . ?
C6 C7 H7 126.9 . . ?
C8 C7 H7 126.9 . . ?
N2 C8 C7 110.6(3) . . ?
N2 C8 C15 120.6(3) . . ?
C7 C8 C15 128.8(3) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C6 119.0(3) . . ?
C10 C9 C6 122.4(3) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C8 120.8(3) . . ?
C16 C15 C8 121.0(3) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N3 N3 N3 0(10) 2 3 ?
N3 N3 N2 0(10) 2 . ?
N3 N3 N2 0(10) 3 . ?
N3 N3 H3C 0(10) 2 . ?
N3 N3 H3C 0(10) 3 . ?
N2 N3 H3C 102.08(14) . . ?
N3 N3 H3D 0(10) 2 . ?
N3 N3 H3D 0(10) 3 . ?
N2 N3 H3D 118(2) . . ?
H3C N3 H3D 104(2) . . ?
F2' P2 F2 107.3(5) . 13_566 ?
F2' P2 F2 72.6(5) . . ?
F2 P2 F2 180.0 13_566 . ?
P2 F2 F2' 53.0(4) . . ?
P2 F2' F2 54.4(5) . . ?
F1 P1 F1 180.0 17_556 2_655 ?
F1 P1 F1 89.72(19) 17_556 3_665 ?
F1 P1 F1 90.27(19) 2_655 3_665 ?
F1 P1 F1 90.28(19) 17_556 18_546 ?
F1 P1 F1 89.72(19) 2_655 18_546 ?
F1 P1 F1 180.0 3_665 18_546 ?
F1 P1 F1 90.28(19) 17_556 16_656 ?
F1 P1 F1 89.72(19) 2_655 16_656 ?
F1 P1 F1 89.72(19) 3_665 16_656 ?
F1 P1 F1 90.28(18) 18_546 16_656 ?
F1 P1 F1 89.72(19) 17_556 . ?
F1 P1 F1 90.27(19) 2_655 . ?
F1 P1 F1 90.27(18) 3_665 . ?
F1 P1 F1 89.72(19) 18_546 . ?
F1 P1 F1 180.0 16_656 . ?

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
C6 N1 N2 C8 0.9(3) . . . . ?
C5 N1 N2 C8 175.6(3) . . . . ?
C6 N1 N2 N3 -137.2(2) . . . . ?
C5 N1 N2 N3 37.5(4) . . . . ?
C6 N1 N2 N2 -175.16(18) . . . 3 ?
C5 N1 N2 N2 -0.4(3) . . . 3 ?
C2 C1 C2 C1 -0.5(6) 2 . . 3 ?
C5 C1 C2 C1 178.82(19) . . . 3 ?
C2 C1 C2 C3 177.2(2) 2 . . . ?
C5 C1 C2 C3 -3.4(5) . . . . ?
C1 C2 C3 C4 91.2(5) . . . . ?
C1 C2 C3 C4 -91.1(4) 3 . . . ?
N2 N1 C5 C1 -34.7(4) . . . . ?
C6 N1 C5 C1 139.1(3) . . . . ?
C2 C1 C5 N1 109.0(3) . . . . ?
C2 C1 C5 N1 -71.6(4) 2 . . . ?
N2 N1 C6 C7 -0.1(3) . . . . ?
C5 N1 C6 C7 -174.2(3) . . . . ?
N2 N1 C6 C9 179.9(3) . . . . ?
C5 N1 C6 C9 5.7(5) . . . . ?
N1 C6 C7 C8 -0.8(3) . . . . ?
C9 C6 C7 C8 179.3(3) . . . . ?
N1 N2 C8 C7 -1.4(3) . . . . ?
N3 N2 C8 C7 144.3(2) . . . . ?
N2 N2 C8 C7 173.8(2) 3 . . . ?
N1 N2 C8 C15 177.6(3) . . . . ?
N3 N2 C8 C15 -36.8(3) . . . . ?
N2 N2 C8 C15 -7.2(4) 3 . . . ?
C6 C7 C8 N2 1.4(4) . . . . ?
C6 C7 C8 C15 -177.5(3) . . . . ?
N1 C6 C9 C14 -137.5(3) . . . . ?
C7 C6 C9 C14 42.5(5) . . . . ?
N1 C6 C9 C10 46.3(5) . . . . ?
C7 C6 C9 C10 -133.7(4) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
C6 C9 C10 C11 177.0(3) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C6 C9 C14 C13 -177.3(4) . . . . ?
C12 C13 C14 C9 0.2(7) . . . . ?
N2 C8 C15 C20 159.8(3) . . . . ?
C7 C8 C15 C20 -21.5(5) . . . . ?
N2 C8 C15 C16 -21.5(5) . . . . ?
C7 C8 C15 C16 157.3(3) . . . . ?
C20 C15 C16 C17 -2.2(5) . . . . ?
C8 C15 C16 C17 179.1(3) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C18 C19 C20 C15 1.9(6) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C8 C15 C20 C19 178.9(3) . . . . ?
F2 P2 F2' F2 179.997(12) 13_566 . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_rgr536_a
_database_code_depnum_ccdc_archive 'CCDC 1550637'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H54 N6'
_chemical_formula_sum            'C60 H54 N6'
_chemical_formula_weight         859.09
_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'

_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                   10.5434(4)
_cell_length_b                   12.4141(5)
_cell_length_c                   19.6118(8)
_cell_angle_alpha                94.8670(10)
_cell_angle_beta                 102.5260(10)
_cell_angle_gamma                106.6380(10)
_cell_volume                     2371.10(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.907
_cell_measurement_theta_min      2.970
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0548 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.9634. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.208
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      297.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4462
_reflns_number_total             9430
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.295
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.013
_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)+(0.0827P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1884
_refine_special_details          
'Disorders on phenyl rings were refined as PARTS with Olex2 using SHELXL.'
_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. Restrained distances
 C46-C55A
 1.452 with sigma of 0.02
 C49A-C48
 1.432 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25A \\sim C30A \\sim C29A \\sim C28A \\sim C27A \\sim C26A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=1-FVAR(1)
 Sof(C55)=Sof(C56)=Sof(H56)=Sof(C60)=Sof(H60)=Sof(C58)=Sof(H58)=Sof(C57)=
 Sof(H57)=Sof(C59)=Sof(H59)=FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C25A)=1-FVAR(2)
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=FVAR(2)
 Sof(C49A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=Sof(H52A)=
 Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=1-FVAR(3)
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=FVAR(3)
 Fixed U11: C26A(0.07856) C27A(0.124329) C28A(0.077807) C29A(0.129327)
 C30A(0.078403) C25A(0.108908)
 Fixed U12: C26A(0.014776) C27A(0.032155) C28A(0.050463) C29A(0.083592)
 C30A(0.020021) C25A(-0.027533)
 Fixed U13: C26A(0.003795) C27A(-0.000069) C28A(0.04281) C29A(0.039736)
 C30A(0.027568) C25A(-0.017544)
 Fixed U22: C26A(0.054154) C27A(0.082015) C28A(0.038959) C29A(0.170653)
 C30A(0.129016) C25A(0.060862)
 Fixed U23: C26A(-0.05425) C27A(-0.058751) C28A(0.000887) C29A(0.112569)
 C30A(0.066167) C25A(-0.013322)
 Fixed U33: C26A(0.24135) C27A(0.26296) C28A(0.17978) C29A(0.11985)
 C30A(0.0675) C25A(0.04269)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
 C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C60(H60),
  C58(H58), C57(H57), C59(H59), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A),
 C60A(H60A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C54A(H54A), C53A(H53A), C52A(H52A), C51A(H51A), C50A(H50A)
5.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30), C49(C50,C51,C52,C53,C54), C55A(C56A,C57A,C58A,C59A,
 C60A), C26A(C27A,C28A,C29A,C30A,C25A)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
6. Crystallographic disorder of two phenyl rings, which could not be modeled fully, 
generates Alerts level-A on C28A and C49A-C54A. The imperfect disorder modeling of C49-C54
causes accidental intermolecular H...H contact with a methylene proton.
;
_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
N1 N 0.1286(2) 0.45858(18) 0.10639(11) 0.0526(6) Uani 1 1 d . . . . .
N2 N 0.2168(2) 0.40482(19) 0.09244(11) 0.0557(6) Uani 1 1 d . . . . .
N3 N 0.5044(2) 0.67483(17) 0.43082(11) 0.0499(6) Uani 1 1 d . . . . .
N4 N 0.4066(2) 0.72601(18) 0.42781(11) 0.0549(6) Uani 1 1 d . . . . .
N5 N 0.7339(3) 0.90378(18) 0.21340(12) 0.0619(6) Uani 1 1 d . . . . .
N6 N 0.6411(3) 0.9575(2) 0.21880(13) 0.0675(7) Uani 1 1 d . . . . .
C1 C 0.3213(3) 0.6159(2) 0.18510(14) 0.0501(7) Uani 1 1 d . . . . .
C2 C 0.3374(3) 0.5919(2) 0.25409(14) 0.0485(7) Uani 1 1 d . . . . .
C3 C 0.4691(3) 0.6275(2) 0.29934(13) 0.0443(6) Uani 1 1 d . . . . .
C4 C 0.5807(3) 0.6911(2) 0.27747(14) 0.0457(6) Uani 1 1 d . . . . .
C5 C 0.5617(3) 0.7156(2) 0.20800(14) 0.0487(7) Uani 1 1 d . . . . .
C6 C 0.4329(3) 0.6746(2) 0.16113(13) 0.0507(7) Uani 1 1 d . . . . .
C7 C 0.2157(3) 0.5283(2) 0.27978(15) 0.0635(8) Uani 1 1 d . . . . .
H7A H 0.232297 0.556685 0.329585 0.076 Uiso 1 1 calc R . . . .
H7B H 0.135964 0.546010 0.254775 0.076 Uiso 1 1 calc R . . . .
C8 C 0.1828(3) 0.4010(3) 0.27078(18) 0.0917(11) Uani 1 1 d . . . . .
H8A H 0.178576 0.372500 0.222996 0.138 Uiso 1 1 calc GR . . . .
H8B H 0.096133 0.367669 0.280881 0.138 Uiso 1 1 calc GR . . . .
H8C H 0.252738 0.381499 0.302703 0.138 Uiso 1 1 calc GR . . . .
C9 C 0.7219(3) 0.7310(2) 0.32753(14) 0.0573(7) Uani 1 1 d . . . . .
H9A H 0.712870 0.742172 0.375585 0.069 Uiso 1 1 calc R . . . .
H9B H 0.772330 0.804135 0.317744 0.069 Uiso 1 1 calc R . . . .
C10 C 0.8047(3) 0.6490(3) 0.32260(19) 0.0873(10) Uani 1 1 d . . . . .
H10A H 0.757104 0.576931 0.333654 0.131 Uiso 1 1 calc GR . . . .
H10B H 0.892813 0.679851 0.355567 0.131 Uiso 1 1 calc GR . . . .
H10C H 0.816116 0.638616 0.275497 0.131 Uiso 1 1 calc GR . . . .
C11 C 0.4117(3) 0.6915(3) 0.08413(15) 0.0712(9) Uani 1 1 d . . . . .
H11A H 0.494273 0.693642 0.069322 0.085 Uiso 1 1 calc R . . . .
H11B H 0.338223 0.626731 0.055360 0.085 Uiso 1 1 calc R . . . .
C12 C 0.3771(4) 0.7995(3) 0.07083(17) 0.0857(10) Uani 1 1 d . . . . .
H12A H 0.295027 0.797758 0.085001 0.129 Uiso 1 1 calc GR . . . .
H12B H 0.363472 0.804924 0.021389 0.129 Uiso 1 1 calc GR . . . .
H12C H 0.450994 0.864229 0.097686 0.129 Uiso 1 1 calc GR . . . .
C13 C 0.1798(3) 0.5799(2) 0.13560(14) 0.0611(8) Uani 1 1 d . . . . .
H13A H 0.116961 0.597577 0.160938 0.073 Uiso 1 1 calc R . . . .
H13B H 0.181438 0.623705 0.096952 0.073 Uiso 1 1 calc R . . . .
C14 C 0.4929(3) 0.5905(2) 0.37150(13) 0.0517(7) Uani 1 1 d . . . . .
H14A H 0.418024 0.522837 0.370621 0.062 Uiso 1 1 calc R . . . .
H14B H 0.576122 0.569524 0.379799 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6850(3) 0.7821(2) 0.18476(15) 0.0625(8) Uani 1 1 d . . . . .
H15A H 0.758600 0.750130 0.199495 0.075 Uiso 1 1 calc R . . . .
H15B H 0.661851 0.773170 0.133520 0.075 Uiso 1 1 calc R . . . .
C16 C -0.0019(3) 0.3899(2) 0.08926(14) 0.0551(7) Uani 1 1 d . . . . .
C17 C 0.0017(3) 0.2858(2) 0.06290(16) 0.0676(8) Uani 1 1 d . . . . .
H17 H -0.072327 0.219687 0.046436 0.081 Uiso 1 1 calc R . . . .
C18 C 0.1381(3) 0.2983(2) 0.06560(15) 0.0578(7) Uani 1 1 d . . . . .
C19 C -0.1182(3) 0.4255(2) 0.09971(14) 0.0557(7) Uani 1 1 d . . . . .
C20 C -0.1477(3) 0.5169(2) 0.07226(14) 0.0624(8) Uani 1 1 d . . . . .
H20 H -0.090023 0.559841 0.047928 0.075 Uiso 1 1 calc R . . . .
C21 C -0.2600(4) 0.5454(3) 0.08022(17) 0.0748(9) Uani 1 1 d . . . . .
H21 H -0.278707 0.606842 0.060980 0.090 Uiso 1 1 calc R . . . .
C22 C -0.3446(4) 0.4842(3) 0.11621(19) 0.0834(10) Uani 1 1 d . . . . .
H22 H -0.421324 0.503497 0.121397 0.100 Uiso 1 1 calc R . . . .
C23 C -0.3167(4) 0.3942(3) 0.1448(2) 0.0928(11) Uani 1 1 d . . . . .
H23 H -0.373782 0.352739 0.169968 0.111 Uiso 1 1 calc R . . . .
C24 C -0.2042(3) 0.3651(3) 0.13632(18) 0.0806(10) Uani 1 1 d . . . . .
H24 H -0.185994 0.303600 0.155646 0.097 Uiso 1 1 calc R . . . .
C25 C 0.1972(3) 0.2117(2) 0.03905(15) 0.0546(12) Uani 0.749(4) 1 d . . P A 1
C26 C 0.1223(3) 0.1233(3) -0.01618(19) 0.111(2) Uani 0.749(4) 1 d G . P A 1
H26 H 0.032151 0.116457 -0.038045 0.133 Uiso 0.749(4) 1 calc R . P A 1
C27 C 0.1820(5) 0.0451(3) -0.03872(19) 0.113(2) Uani 0.749(4) 1 d G . P A 1
H27 H 0.131891 -0.014001 -0.075673 0.136 Uiso 0.749(4) 1 calc R . P A 1
C28 C 0.3167(5) 0.0554(3) -0.0060(2) 0.112(2) Uani 0.749(4) 1 d G . P A 1
H28 H 0.356715 0.003061 -0.021119 0.134 Uiso 0.749(4) 1 calc R . P A 1
C29 C 0.3917(3) 0.1437(4) 0.0492(2) 0.111(2) Uani 0.749(4) 1 d G . P A 1
H29 H 0.481802 0.150582 0.071063 0.133 Uiso 0.749(4) 1 calc R . P A 1
C30 C 0.3319(3) 0.2219(3) 0.07174(17) 0.0902(17) Uani 0.749(4) 1 d G . P A 1
H30 H 0.382064 0.281042 0.108692 0.108 Uiso 0.749(4) 1 calc R . P A 1
C31 C 0.4416(3) 0.7922(2) 0.49080(15) 0.0543(7) Uani 1 1 d . . . . .
C32 C 0.5597(3) 0.7812(2) 0.53266(15) 0.0608(8) Uani 1 1 d . . . . .
H32 H 0.604280 0.818764 0.578453 0.073 Uiso 1 1 calc R . . . .
C33 C 0.5986(3) 0.7052(2) 0.49431(14) 0.0525(7) Uani 1 1 d . . . . .
C34 C 0.3572(3) 0.8603(2) 0.50793(16) 0.0588(8) Uani 1 1 d . . . . .
C35 C 0.2322(4) 0.8482(3) 0.4640(2) 0.0990(12) Uani 1 1 d . . . . .
H35 H 0.199933 0.795666 0.422520 0.119 Uiso 1 1 calc R . . . .
C36 C 0.1533(4) 0.9138(4) 0.4810(3) 0.1193(15) Uani 1 1 d . . . . .
H36 H 0.068877 0.905189 0.450472 0.143 Uiso 1 1 calc R . . . .
C37 C 0.1977(4) 0.9906(3) 0.5416(2) 0.0914(11) Uani 1 1 d . . . . .
H37 H 0.143590 1.033309 0.552998 0.110 Uiso 1 1 calc R . . . .
C38 C 0.3214(4) 1.0038(3) 0.5849(2) 0.0873(11) Uani 1 1 d . . . . .
H38 H 0.353631 1.056977 0.626052 0.105 Uiso 1 1 calc R . . . .
C39 C 0.4008(3) 0.9386(3) 0.56830(17) 0.0763(9) Uani 1 1 d . . . . .
H39 H 0.485411 0.948260 0.598884 0.092 Uiso 1 1 calc R . . . .
C40 C 0.7147(3) 0.6630(2) 0.51259(13) 0.0533(7) Uani 1 1 d . . . . .
C41 C 0.8438(3) 0.7402(3) 0.54019(16) 0.0738(9) Uani 1 1 d . . . . .
H41 H 0.854351 0.817655 0.544985 0.089 Uiso 1 1 calc R . . . .
C42 C 0.9560(4) 0.7058(3) 0.56052(19) 0.0919(11) Uani 1 1 d . . . . .
H42 H 1.041841 0.759562 0.578442 0.110 Uiso 1 1 calc R . . . .
C43 C 0.9423(4) 0.5914(4) 0.55457(18) 0.0864(10) Uani 1 1 d . . . . .
H43 H 1.018489 0.567554 0.568821 0.104 Uiso 1 1 calc R . . . .
C44 C 0.8155(4) 0.5134(3) 0.52748(16) 0.0736(9) Uani 1 1 d . . . . .
H44 H 0.805325 0.435973 0.523107 0.088 Uiso 1 1 calc R . . . .
C45 C 0.7034(3) 0.5490(3) 0.50678(15) 0.0620(8) Uani 1 1 d . . . . .
H45 H 0.617750 0.494996 0.488413 0.074 Uiso 1 1 calc R . . . .
C46 C 0.8653(3) 0.9743(2) 0.23506(16) 0.0648(8) Uani 1 1 d D . . . .
C47 C 0.8539(3) 1.0784(2) 0.25548(16) 0.0721(9) Uani 1 1 d . . . . .
H47 H 0.925584 1.145686 0.273196 0.086 Uiso 1 1 calc R . . . .
C48 C 0.7160(3) 1.0653(2) 0.24492(15) 0.0630(8) Uani 1 1 d D . . . .
C49 C 0.6394(15) 1.1436(9) 0.2581(7) 0.071(5) Uani 0.68(4) 1 d . . P B 1
C50 C 0.5009(13) 1.1250(8) 0.2290(10) 0.088(4) Uani 0.68(4) 1 d G . P B 1
H50 H 0.449503 1.059718 0.196691 0.105 Uiso 0.68(4) 1 calc R . P B 1
C51 C 0.4394(11) 1.2039(12) 0.2484(11) 0.108(5) Uani 0.68(4) 1 d G . P B 1
H51 H 0.346749 1.191420 0.228921 0.130 Uiso 0.68(4) 1 calc R . P B 1
C52 C 0.5162(14) 1.3014(10) 0.2967(8) 0.134(10) Uani 0.68(4) 1 d G . P B 1
H52 H 0.475048 1.354203 0.309639 0.161 Uiso 0.68(4) 1 calc R . P B 1
C53 C 0.6547(14) 1.3200(10) 0.3258(6) 0.091(4) Uani 0.68(4) 1 d G . P B 1
H53 H 0.706104 1.385285 0.358126 0.109 Uiso 0.68(4) 1 calc R . P B 1
C54 C 0.7162(13) 1.2411(13) 0.3065(6) 0.092(5) Uani 0.68(4) 1 d G . P B 1
H54 H 0.808861 1.253584 0.325896 0.110 Uiso 0.68(4) 1 calc R . P B 1
C55 C 0.9790(11) 0.9349(8) 0.2369(5) 0.085(4) Uani 0.722(5) 1 d . . P C 1
C56 C 0.9919(6) 0.8700(5) 0.1805(4) 0.122(2) Uani 0.722(5) 1 d . . P C 1
H56 H 0.923132 0.846605 0.138674 0.147 Uiso 0.722(5) 1 calc R . P C 1
C60 C 1.0851(7) 0.9698(6) 0.2976(5) 0.131(3) Uani 0.722(5) 1 d . . P C 1
H60 H 1.078781 1.015356 0.336119 0.157 Uiso 0.722(5) 1 calc R . P C 1
C58 C 1.2145(14) 0.8755(11) 0.2491(12) 0.193(8) Uani 0.722(5) 1 d . . P C 1
H58 H 1.294188 0.855663 0.253375 0.232 Uiso 0.722(5) 1 calc R . P C 1
C57 C 1.1145(10) 0.8392(6) 0.1879(7) 0.167(5) Uani 0.722(5) 1 d . . P C 1
H57 H 1.125589 0.794149 0.150616 0.200 Uiso 0.722(5) 1 calc R . P C 1
C59 C 1.2001(8) 0.9368(8) 0.3008(7) 0.174(4) Uani 0.722(5) 1 d . . P C 1
H59 H 1.270076 0.960129 0.342176 0.209 Uiso 0.722(5) 1 calc R . P C 1
C55A C 1.0025(10) 0.9473(10) 0.2325(6) 0.054(8) Uani 0.278(5) 1 d D . P C 2
C56A C 1.0761(9) 0.9952(7) 0.1858(5) 0.070(4) Uani 0.278(5) 1 d G . P C 2
H56A H 1.049740 1.048080 0.159985 0.085 Uiso 0.278(5) 1 calc R . P C 2
C57A C 1.1892(9) 0.9641(8) 0.1778(4) 0.084(4) Uani 0.278(5) 1 d G . P C 2
H57A H 1.238534 0.996125 0.146516 0.101 Uiso 0.278(5) 1 calc R . P C 2
C58A C 1.2287(10) 0.8851(10) 0.2164(7) 0.086(7) Uani 0.278(5) 1 d G . P C 2
H58A H 1.304374 0.864251 0.210995 0.103 Uiso 0.278(5) 1 calc R . P C 2
C59A C 1.1550(12) 0.8372(10) 0.2631(7) 0.098(7) Uani 0.278(5) 1 d G . P C 2
H59A H 1.181418 0.784332 0.288945 0.117 Uiso 0.278(5) 1 calc R . P C 2
C60A C 1.0419(11) 0.8683(10) 0.2712(6) 0.081(4) Uani 0.278(5) 1 d G . P C 2
H60A H 0.992624 0.836286 0.302415 0.097 Uiso 0.278(5) 1 calc R . P C 2
C26A C 0.1357(10) 0.1027(8) 0.0495(10) 0.124 Uani 0.251(4) 1 d . U P A 2
H26A H 0.048701 0.079593 0.057359 0.148 Uiso 0.251(4) 1 calc R . P A 2
C27A C 0.1932(13) 0.0220(7) 0.0282(10) 0.155 Uani 0.251(4) 1 d G U P A 2
H27A H 0.144647 -0.055067 0.021747 0.186 Uiso 0.251(4) 1 calc R . P A 2
C28A C 0.3231(14) 0.0566(10) 0.0164(9) 0.099 Uani 0.251(4) 1 d G U P A 2
H28A H 0.361602 0.002619 0.002166 0.119 Uiso 0.251(4) 1 calc R . P A 2
C29A C 0.3956(11) 0.1718(12) 0.0260(8) 0.140 Uani 0.251(4) 1 d G U P A 2
H29A H 0.482613 0.194966 0.018197 0.168 Uiso 0.251(4) 1 calc R . P A 2
C30A C 0.3382(13) 0.2525(8) 0.0474(7) 0.092 Uani 0.251(4) 1 d G U P A 2
H30A H 0.386669 0.329628 0.053808 0.110 Uiso 0.251(4) 1 calc R . P A 2
C25A C 0.2082(13) 0.2180(7) 0.0591(7) 0.066 Uani 0.251(4) 1 d G U P A 2
C49A C 0.664(3) 1.1560(19) 0.2671(14) 0.054(7) Uani 0.32(4) 1 d D . P B 2
C54A C 0.725(3) 1.265(3) 0.2989(14) 0.087(9) Uani 0.32(4) 1 d . . P B 2
H54A H 0.819944 1.289355 0.312917 0.104 Uiso 0.32(4) 1 calc R . P B 2
C53A C 0.662(5) 1.344(3) 0.313(3) 0.19(2) Uani 0.32(4) 1 d . . P B 2
H53A H 0.709061 1.420733 0.327207 0.227 Uiso 0.32(4) 1 calc R . P B 2
C52A C 0.527(3) 1.300(2) 0.3037(16) 0.104(14) Uani 0.32(4) 1 d . . P B 2
H52A H 0.478748 1.345943 0.318088 0.125 Uiso 0.32(4) 1 calc R . P B 2
C51A C 0.463(4) 1.197(3) 0.2755(18) 0.097(7) Uani 0.32(4) 1 d . . P B 2
H51A H 0.368856 1.170074 0.267956 0.116 Uiso 0.32(4) 1 calc R . P B 2
C50A C 0.530(3) 1.1240(17) 0.2560(16) 0.065(6) Uani 0.32(4) 1 d . . P B 2
H50A H 0.479597 1.049964 0.234381 0.078 Uiso 0.32(4) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.349(3) . ?
N1 C13 1.463(3) . ?
N1 C16 1.346(3) . ?
N2 C18 1.334(3) . ?
N3 N4 1.351(3) . ?
N3 C14 1.457(3) . ?
N3 C33 1.360(3) . ?
N4 C31 1.340(3) . ?
N5 N6 1.349(3) . ?
N5 C15 1.466(3) . ?
N5 C46 1.361(4) . ?
N6 C48 1.333(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.394(3) . ?
C1 C13 1.512(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.513(4) . ?
C3 C4 1.392(3) . ?
C3 C14 1.516(3) . ?
C4 C5 1.406(3) . ?
C4 C9 1.512(3) . ?
C5 C6 1.390(4) . ?
C5 C15 1.511(3) . ?
C6 C11 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.504(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.528(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.516(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.365(4) . ?
C16 C19 1.465(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(4) . ?
C18 C25 1.498(4) . ?
C18 C25A 1.413(9) . ?
C19 C20 1.381(4) . ?
C19 C24 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.385(4) . ?
C31 C34 1.460(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(3) . ?
C33 C40 1.452(4) . ?
C34 C35 1.368(4) . ?
C34 C39 1.368(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.360(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.351(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(4) . ?
C40 C45 1.379(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.371(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(4) . ?
C46 C55 1.413(9) . ?
C46 C55A 1.585(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(4) . ?
C48 C49 1.471(8) . ?
C48 C49A 1.462(12) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.367(10) . ?
C55 C60 1.383(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.432(10) . ?
C60 H60 0.9300 . ?
C60 C59 1.378(10) . ?
C58 H58 0.9300 . ?
C58 C57 1.36(2) . ?
C58 C59 1.278(18) . ?
C57 H57 0.9300 . ?
C59 H59 0.9300 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A H56A 0.9300 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9300 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C26A C25A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C25A 1.3900 . ?
C49A C54A 1.35(2) . ?
C49A C50A 1.31(2) . ?
C54A H54A 0.9300 . ?
C54A C53A 1.37(3) . ?
C53A H53A 0.9300 . ?
C53A C52A 1.33(3) . ?
C52A H52A 0.9300 . ?
C52A C51A 1.28(2) . ?
C51A H51A 0.9300 . ?
C51A C50A 1.37(2) . ?
C50A H50A 0.9300 . ?

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
N2 N1 C13 119.6(2) . . ?
C16 N1 N2 112.9(2) . . ?
C16 N1 C13 127.5(2) . . ?
C18 N2 N1 104.3(2) . . ?
N4 N3 C14 119.3(2) . . ?
N4 N3 C33 112.5(2) . . ?
C33 N3 C14 128.1(2) . . ?
C31 N4 N3 104.8(2) . . ?
N6 N5 C15 118.7(2) . . ?
N6 N5 C46 113.0(2) . . ?
C46 N5 C15 128.2(2) . . ?
C48 N6 N5 104.4(2) . . ?
C2 C1 C13 119.5(2) . . ?
C6 C1 C2 121.4(2) . . ?
C6 C1 C13 119.1(2) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 C7 121.1(2) . . ?
C3 C2 C7 120.4(2) . . ?
C2 C3 C14 119.9(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 C14 119.1(2) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 C9 120.2(2) . . ?
C5 C4 C9 120.3(2) . . ?
C4 C5 C15 118.6(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 C15 121.1(2) . . ?
C1 C6 C11 119.4(3) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C11 121.3(3) . . ?
C2 C7 H7A 108.3 . . ?
C2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C2 115.8(2) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 108.7 . . ?
C4 C9 H9B 108.7 . . ?
C4 C9 C10 114.1(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 108.9 . . ?
C6 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C6 113.2(2) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C1 113.4(2) . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C1 C13 H13A 108.9 . . ?
C1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 C3 115.7(2) . . ?
N3 C14 H14A 108.4 . . ?
N3 C14 H14B 108.4 . . ?
C3 C14 H14A 108.4 . . ?
C3 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
N5 C15 C5 113.6(2) . . ?
N5 C15 H15A 108.8 . . ?
N5 C15 H15B 108.8 . . ?
C5 C15 H15A 108.8 . . ?
C5 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 C17 105.7(2) . . ?
N1 C16 C19 124.4(2) . . ?
C17 C16 C19 129.8(3) . . ?
C16 C17 H17 126.9 . . ?
C16 C17 C18 106.2(3) . . ?
C18 C17 H17 126.9 . . ?
N2 C18 C17 110.8(2) . . ?
N2 C18 C25 121.0(3) . . ?
N2 C18 C25A 115.7(5) . . ?
C17 C18 C25 128.1(3) . . ?
C17 C18 C25A 132.1(5) . . ?
C20 C19 C16 122.3(3) . . ?
C24 C19 C16 119.7(3) . . ?
C24 C19 C20 117.9(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.0(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C18 122.3(2) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C18 117.7(2) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
N4 C31 C32 110.2(2) . . ?
N4 C31 C34 120.8(3) . . ?
C32 C31 C34 129.0(3) . . ?
C31 C32 H32 126.3 . . ?
C33 C32 C31 107.3(2) . . ?
C33 C32 H32 126.3 . . ?
N3 C33 C32 105.2(2) . . ?
N3 C33 C40 124.5(2) . . ?
C32 C33 C40 130.4(3) . . ?
C35 C34 C31 121.1(3) . . ?
C35 C34 C39 117.9(3) . . ?
C39 C34 C31 121.0(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 121.4(3) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C33 118.9(3) . . ?
C45 C40 C33 123.7(3) . . ?
C45 C40 C41 117.3(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(3) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.5(3) . . ?
C44 C45 H45 119.3 . . ?
N5 C46 C47 104.5(3) . . ?
N5 C46 C55 122.6(5) . . ?
N5 C46 C55A 129.0(5) . . ?
C47 C46 C55 132.8(5) . . ?
C47 C46 C55A 126.3(5) . . ?
C46 C47 H47 126.3 . . ?
C46 C47 C48 107.3(3) . . ?
C48 C47 H47 126.3 . . ?
N6 C48 C47 110.7(3) . . ?
N6 C48 C49 115.9(6) . . ?
N6 C48 C49A 125.8(13) . . ?
C47 C48 C49 133.3(6) . . ?
C47 C48 C49A 123.2(13) . . ?
C50 C49 C48 125.8(9) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 C48 114.2(9) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C46 123.1(9) . . ?
C56 C55 C60 119.0(8) . . ?
C60 C55 C46 117.8(8) . . ?
C55 C56 H56 121.0 . . ?
C55 C56 C57 118.0(9) . . ?
C57 C56 H56 121.0 . . ?
C55 C60 H60 120.1 . . ?
C59 C60 C55 119.7(9) . . ?
C59 C60 H60 120.1 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C59 C58 C57 120.6(12) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(11) . . ?
C58 C57 H57 119.9 . . ?
C60 C59 H59 118.7 . . ?
C58 C59 C60 122.6(12) . . ?
C58 C59 H59 118.7 . . ?
C56A C55A C46 119.1(6) . . ?
C56A C55A C60A 120.0 . . ?
C60A C55A C46 120.6(6) . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C26A C25A C18 118.8(8) . . ?
C30A C25A C18 119.7(8) . . ?
C30A C25A C26A 120.0 . . ?
C54A C49A C48 133(3) . . ?
C50A C49A C48 114(2) . . ?
C50A C49A C54A 113.1(16) . . ?
C49A C54A H54A 116.5 . . ?
C53A C54A C49A 127(2) . . ?
C53A C54A H54A 116.5 . . ?
C54A C53A H53A 122.9 . . ?
C52A C53A C54A 114(3) . . ?
C52A C53A H53A 122.9 . . ?
C53A C52A H52A 119.5 . . ?
C51A C52A C53A 121(2) . . ?
C51A C52A H52A 119.5 . . ?
C52A C51A H51A 119.0 . . ?
C52A C51A C50A 122(2) . . ?
C50A C51A H51A 119.0 . . ?
C49A C50A C51A 121.8(15) . . ?
C49A C50A H50A 119.1 . . ?
C51A C50A H50A 119.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

