# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1486809'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 N P'
_chemical_formula_iupac          ?
_chemical_formula_weight         541.68
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.51380(10)
_cell_length_b                   14.5405(2)
_cell_length_c                   19.6851(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3009.38(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      3.7793
_cell_measurement_theta_max      71.9575
_cell_measurement_temperature    173

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173

_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15331
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         72.049
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             5701
_reflns_number_gt                5521
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0950
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         5701
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.2210P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 2295 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.31407(18) 0.12661(12) 0.15054(10) 0.0272(4) Uani d . . . 1 . .
C C2 0.43454(17) 0.15512(13) 0.17430(9) 0.0274(3) Uani d . . . 1 . .
C C3 0.44905(19) 0.18177(14) 0.24219(10) 0.0328(4) Uani d . . . 1 . .
H H3 0.5301 0.2012 0.258 0.039 Uiso calc U . R 1 . .
C C4 0.3471(2) 0.18016(15) 0.28644(11) 0.0360(4) Uani d . . . 1 . .
H H4 0.3582 0.1976 0.3326 0.043 Uiso calc U . R 1 . .
C C5 0.2291(2) 0.15316(15) 0.26324(11) 0.0353(4) Uani d . . . 1 . .
H H5 0.1591 0.1526 0.2938 0.042 Uiso calc U . R 1 . .
C C6 0.21024(18) 0.12663(13) 0.19602(11) 0.0323(4) Uani d . . . 1 . .
C C7 0.2990(2) 0.00410(14) 0.05856(10) 0.0304(4) Uani d . . . 1 . .
C C8 0.1770(2) -0.02206(15) 0.01929(13) 0.0419(5) Uani d . . . 1 . .
H H8A 0.1018 -0.013 0.0488 0.05 Uiso calc U . R 1 . .
H H8B 0.1676 0.0183 -0.0209 0.05 Uiso calc U . R 1 . .
C C9 0.4133(2) -0.01168(14) 0.01119(11) 0.0372(5) Uani d . . . 1 . .
H H9A 0.4929 0.0051 0.0351 0.045 Uiso calc U . R 1 . .
H H9B 0.4053 0.0282 -0.0293 0.045 Uiso calc U . R 1 . .
C C10 0.3124(2) -0.05983(13) 0.11996(11) 0.0337(4) Uani d . . . 1 . .
H H10A 0.2395 -0.0506 0.151 0.04 Uiso calc U . R 1 . .
H H10B 0.3913 -0.0446 0.145 0.04 Uiso calc U . R 1 . .
C C11 0.1837(3) -0.12308(17) -0.00366(14) 0.0505(6) Uani d . . . 1 . .
H H11 0.1044 -0.139 -0.0291 0.061 Uiso calc U . R 1 . .
C C12 0.4196(3) -0.11324(17) -0.01117(12) 0.0473(5) Uani d . . . 1 . .
H H12 0.4948 -0.1224 -0.0415 0.057 Uiso calc U . R 1 . .
C C13 0.2983(3) -0.13728(18) -0.04984(13) 0.0569(7) Uani d . . . 1 . .
H H13A 0.2906 -0.0976 -0.0905 0.068 Uiso calc U . R 1 . .
H H13B 0.3018 -0.2021 -0.0651 0.068 Uiso calc U . R 1 . .
C C14 0.1950(3) -0.18550(16) 0.05894(15) 0.0498(6) Uani d . . . 1 . .
H H14A 0.1205 -0.1765 0.089 0.06 Uiso calc U . R 1 . .
H H14B 0.1972 -0.2508 0.0447 0.06 Uiso calc U . R 1 . .
C C15 0.3170(2) -0.16116(15) 0.09702(12) 0.0405(5) Uani d . . . 1 . .
H H15 0.3253 -0.2017 0.1378 0.049 Uiso calc U . R 1 . .
C C16 0.4322(3) -0.17488(15) 0.05092(13) 0.0469(5) Uani d . . . 1 . .
H H16A 0.5111 -0.1594 0.0759 0.056 Uiso calc U . R 1 . .
H H16B 0.4375 -0.24 0.0366 0.056 Uiso calc U . R 1 . .
C C17 0.2978(2) 0.17383(15) 0.02994(11) 0.0408(5) Uani d . . . 1 . .
H H17A 0.2464 0.1559 -0.01 0.049 Uiso calc U . R 1 . .
H H17B 0.3871 0.1809 0.015 0.049 Uiso calc U . R 1 . .
C C18 0.2510(2) 0.26259(15) 0.05666(12) 0.0419(5) Uani d . . . 1 . .
H H18 0.1655 0.2647 0.0722 0.05 Uiso calc U . R 1 . .
C C19 0.3180(2) 0.33903(16) 0.06073(11) 0.0405(5) Uani d . . . 1 . .
H H19 0.4017 0.3367 0.0427 0.049 Uiso calc U . R 1 . .
C C20 0.2782(2) 0.42730(15) 0.08991(12) 0.0409(5) Uani d . . . 1 . .
C C21 0.1558(3) 0.44355(18) 0.11563(15) 0.0508(6) Uani d . . . 1 . .
H H21 0.0933 0.3965 0.113 0.061 Uiso calc U . R 1 . .
C C22 0.1250(3) 0.5265(2) 0.14458(16) 0.0590(7) Uani d . . . 1 . .
H H22 0.0416 0.5361 0.1617 0.071 Uiso calc U . R 1 . .
C C23 0.2133(3) 0.59588(19) 0.14904(14) 0.0556(7) Uani d . . . 1 . .
H H23 0.1918 0.6527 0.1699 0.067 Uiso calc U . R 1 . .
C C24 0.3326(3) 0.58225(17) 0.12307(14) 0.0503(6) Uani d . . . 1 . .
H H24 0.3935 0.6304 0.1251 0.06 Uiso calc U . R 1 . .
C C25 0.3653(2) 0.49882(17) 0.09385(13) 0.0442(5) Uani d . . . 1 . .
H H25 0.4487 0.4905 0.0763 0.053 Uiso calc U . R 1 . .
C C26 0.66811(19) 0.24948(14) 0.15537(11) 0.0337(4) Uani d . . . 1 . .
C C27 0.6160(2) 0.33683(16) 0.16352(13) 0.0431(5) Uani d . . . 1 . .
H H27 0.5291 0.3468 0.1524 0.052 Uiso calc U . R 1 . .
C C28 0.6884(3) 0.40931(17) 0.18754(14) 0.0511(6) Uani d . . . 1 . .
H H28 0.6514 0.4685 0.1927 0.061 Uiso calc U . R 1 . .
C C29 0.8148(3) 0.39538(18) 0.20401(16) 0.0559(7) Uani d . . . 1 . .
H H29 0.8648 0.4447 0.221 0.067 Uiso calc U . R 1 . .
C C30 0.8674(3) 0.3099(2) 0.1957(2) 0.0670(9) Uani d . . . 1 . .
H H30 0.9544 0.3004 0.2065 0.08 Uiso calc U . R 1 . .
C C31 0.7943(2) 0.23656(18) 0.17154(17) 0.0541(7) Uani d . . . 1 . .
H H31 0.8319 0.1776 0.1662 0.065 Uiso calc U . R 1 . .
C C32 0.65955(18) 0.05357(13) 0.13848(10) 0.0287(4) Uani d . . . 1 . .
C C33 0.6450(2) 0.00409(15) 0.19821(11) 0.0369(5) Uani d . . . 1 . .
H H33 0.5868 0.0249 0.2318 0.044 Uiso calc U . R 1 . .
C C34 0.7146(3) -0.07558(16) 0.20941(13) 0.0466(5) Uani d . . . 1 . .
H H34 0.7043 -0.1088 0.2506 0.056 Uiso calc U . R 1 . .
C C35 0.7994(2) -0.10681(16) 0.16053(15) 0.0477(6) Uani d . . . 1 . .
H H35 0.8474 -0.1611 0.1683 0.057 Uiso calc U . R 1 . .
C C36 0.8136(2) -0.05881(17) 0.10070(14) 0.0480(6) Uani d . . . 1 . .
H H36 0.8715 -0.0801 0.0671 0.058 Uiso calc U . R 1 . .
C C37 0.7435(2) 0.02053(16) 0.08943(13) 0.0411(5) Uani d . . . 1 . .
H H37 0.7529 0.0528 0.0478 0.049 Uiso calc U . R 1 . .
C C38 0.0784(2) 0.10109(17) 0.17329(13) 0.0432(5) Uani d . . . 1 . .
H H38A 0.0732 0.0343 0.167 0.065 Uiso calc U . R 1 . .
H H38B 0.0593 0.132 0.1302 0.065 Uiso calc U . R 1 . .
H H38C 0.0167 0.1203 0.2078 0.065 Uiso calc U . R 1 . .
N N1 0.29051(16) 0.10147(11) 0.08122(8) 0.0313(4) Uani d . . . 1 . .
P P1 0.57120(4) 0.15871(3) 0.11607(2) 0.02864(13) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.412(3) ?
C1 C2 . 1.412(3) ?
C1 N1 . 1.434(2) ?
C2 C3 . 1.400(3) ?
C2 P1 . 1.8388(18) ?
C3 C4 . 1.381(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.379(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.392(3) ?
C5 H5 . 0.95 ?
C6 C38 . 1.503(3) ?
C7 N1 . 1.487(3) ?
C7 C10 . 1.531(3) ?
C7 C9 . 1.538(3) ?
C7 C8 . 1.546(3) ?
C8 C11 . 1.538(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C12 . 1.542(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C15 . 1.542(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C13 . 1.523(4) ?
C11 C14 . 1.535(4) ?
C11 H11 . 1.0 ?
C12 C16 . 1.521(4) ?
C12 C13 . 1.526(4) ?
C12 H12 . 1.0 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.527(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.527(4) ?
C15 H15 . 1.0 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 N1 . 1.460(3) ?
C17 C18 . 1.478(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.319(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.467(3) ?
C19 H19 . 0.95 ?
C20 C25 . 1.388(4) ?
C20 C21 . 1.403(4) ?
C21 C22 . 1.373(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.374(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.369(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.386(4) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C31 . 1.378(3) ?
C26 C27 . 1.393(3) ?
C26 P1 . 1.838(2) ?
C27 C28 . 1.384(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.382(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.370(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.398(4) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.387(3) ?
C32 C37 . 1.394(3) ?
C32 P1 . 1.843(2) ?
C33 C34 . 1.388(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.388(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.377(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(3) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.90(17) ?
C6 C1 N1 . . 118.02(17) ?
C2 C1 N1 . . 123.01(17) ?
C3 C2 C1 . . 119.68(17) ?
C3 C2 P1 . . 120.14(15) ?
C1 C2 P1 . . 120.17(14) ?
C4 C3 C2 . . 120.85(19) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C5 C4 C3 . . 119.61(19) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 121.42(18) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C1 . . 119.52(18) ?
C5 C6 C38 . . 118.84(19) ?
C1 C6 C38 . . 121.62(19) ?
N1 C7 C10 . . 110.28(16) ?
N1 C7 C9 . . 111.78(16) ?
C10 C7 C9 . . 108.43(17) ?
N1 C7 C8 . . 109.53(17) ?
C10 C7 C8 . . 108.77(17) ?
C9 C7 C8 . . 107.98(17) ?
C11 C8 C7 . . 110.09(19) ?
C11 C8 H8A . . 109.6 ?
C7 C8 H8A . . 109.6 ?
C11 C8 H8B . . 109.6 ?
C7 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.2 ?
C7 C9 C12 . . 110.44(19) ?
C7 C9 H9A . . 109.6 ?
C12 C9 H9A . . 109.6 ?
C7 C9 H9B . . 109.6 ?
C12 C9 H9B . . 109.6 ?
H9A C9 H9B . . 108.1 ?
C7 C10 C15 . . 110.60(17) ?
C7 C10 H10A . . 109.5 ?
C15 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
C15 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
C13 C11 C14 . . 109.8(2) ?
C13 C11 C8 . . 109.9(2) ?
C14 C11 C8 . . 109.4(2) ?
C13 C11 H11 . . 109.2 ?
C14 C11 H11 . . 109.2 ?
C8 C11 H11 . . 109.2 ?
C16 C12 C13 . . 109.8(2) ?
C16 C12 C9 . . 109.79(18) ?
C13 C12 C9 . . 109.0(2) ?
C16 C12 H12 . . 109.4 ?
C13 C12 H12 . . 109.4 ?
C9 C12 H12 . . 109.4 ?
C11 C13 C12 . . 109.41(19) ?
C11 C13 H13A . . 109.8 ?
C12 C13 H13A . . 109.8 ?
C11 C13 H13B . . 109.8 ?
C12 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
C15 C14 C11 . . 108.8(2) ?
C15 C14 H14A . . 109.9 ?
C11 C14 H14A . . 109.9 ?
C15 C14 H14B . . 109.9 ?
C11 C14 H14B . . 109.9 ?
H14A C14 H14B . . 108.3 ?
C16 C15 C14 . . 110.2(2) ?
C16 C15 C10 . . 108.88(19) ?
C14 C15 C10 . . 109.82(19) ?
C16 C15 H15 . . 109.3 ?
C14 C15 H15 . . 109.3 ?
C10 C15 H15 . . 109.3 ?
C12 C16 C15 . . 109.3(2) ?
C12 C16 H16A . . 109.8 ?
C15 C16 H16A . . 109.8 ?
C12 C16 H16B . . 109.8 ?
C15 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.3 ?
N1 C17 C18 . . 111.45(19) ?
N1 C17 H17A . . 109.3 ?
C18 C17 H17A . . 109.3 ?
N1 C17 H17B . . 109.3 ?
C18 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C19 C18 C17 . . 125.4(2) ?
C19 C18 H18 . . 117.3 ?
C17 C18 H18 . . 117.3 ?
C18 C19 C20 . . 127.5(2) ?
C18 C19 H19 . . 116.3 ?
C20 C19 H19 . . 116.3 ?
C25 C20 C21 . . 117.3(2) ?
C25 C20 C19 . . 119.3(2) ?
C21 C20 C19 . . 123.4(2) ?
C22 C21 C20 . . 120.9(3) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C23 . . 120.8(3) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C24 C23 C22 . . 119.3(2) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
C23 C24 C25 . . 120.6(2) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C24 C25 C20 . . 121.0(2) ?
C24 C25 H25 . . 119.5 ?
C20 C25 H25 . . 119.5 ?
C31 C26 C27 . . 118.5(2) ?
C31 C26 P1 . . 122.23(18) ?
C27 C26 P1 . . 119.02(16) ?
C28 C27 C26 . . 121.1(2) ?
C28 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C29 C28 C27 . . 119.8(2) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C30 C29 C28 . . 119.5(2) ?
C30 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
C29 C30 C31 . . 120.7(3) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C26 C31 C30 . . 120.2(2) ?
C26 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C33 C32 C37 . . 118.59(19) ?
C33 C32 P1 . . 125.29(15) ?
C37 C32 P1 . . 116.07(16) ?
C32 C33 C34 . . 120.6(2) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C35 C34 C33 . . 120.1(2) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C36 C35 C34 . . 119.8(2) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C37 . . 120.0(2) ?
C35 C36 H36 . . 120.0 ?
C37 C36 H36 . . 120.0 ?
C36 C37 C32 . . 120.8(2) ?
C36 C37 H37 . . 119.6 ?
C32 C37 H37 . . 119.6 ?
C6 C38 H38A . . 109.5 ?
C6 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C6 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C1 N1 C17 . . 117.71(16) ?
C1 N1 C7 . . 121.18(15) ?
C17 N1 C7 . . 118.39(16) ?
C26 P1 C2 . . 101.02(9) ?
C26 P1 C32 . . 102.44(9) ?
C2 P1 C32 . . 102.77(8) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.7(3) ?
N1 C1 C2 C3 . . . . 177.70(17) ?
C6 C1 C2 P1 . . . . -178.51(13) ?
N1 C1 C2 P1 . . . . -1.5(2) ?
C1 C2 C3 C4 . . . . 0.3(3) ?
P1 C2 C3 C4 . . . . 179.47(16) ?
C2 C3 C4 C5 . . . . -0.9(3) ?
C3 C4 C5 C6 . . . . 0.5(3) ?
C4 C5 C6 C1 . . . . 0.5(3) ?
C4 C5 C6 C38 . . . . -177.9(2) ?
C2 C1 C6 C5 . . . . -1.0(3) ?
N1 C1 C6 C5 . . . . -178.23(18) ?
C2 C1 C6 C38 . . . . 177.29(18) ?
N1 C1 C6 C38 . . . . 0.1(3) ?
N1 C7 C8 C11 . . . . -179.2(2) ?
C10 C7 C8 C11 . . . . -58.7(3) ?
C9 C7 C8 C11 . . . . 58.8(2) ?
N1 C7 C9 C12 . . . . 179.83(18) ?
C10 C7 C9 C12 . . . . 58.1(2) ?
C8 C7 C9 C12 . . . . -59.6(2) ?
N1 C7 C10 C15 . . . . 178.18(17) ?
C9 C7 C10 C15 . . . . -59.1(2) ?
C8 C7 C10 C15 . . . . 58.1(2) ?
C7 C8 C11 C13 . . . . -60.0(3) ?
C7 C8 C11 C14 . . . . 60.7(3) ?
C7 C9 C12 C16 . . . . -59.4(3) ?
C7 C9 C12 C13 . . . . 61.0(2) ?
C14 C11 C13 C12 . . . . -60.2(3) ?
C8 C11 C13 C12 . . . . 60.2(3) ?
C16 C12 C13 C11 . . . . 60.0(3) ?
C9 C12 C13 C11 . . . . -60.3(3) ?
C13 C11 C14 C15 . . . . 59.8(3) ?
C8 C11 C14 C15 . . . . -61.0(3) ?
C11 C14 C15 C16 . . . . -59.6(3) ?
C11 C14 C15 C10 . . . . 60.3(3) ?
C7 C10 C15 C16 . . . . 60.9(2) ?
C7 C10 C15 C14 . . . . -59.8(2) ?
C13 C12 C16 C15 . . . . -59.6(2) ?
C9 C12 C16 C15 . . . . 60.2(3) ?
C14 C15 C16 C12 . . . . 59.8(2) ?
C10 C15 C16 C12 . . . . -60.7(2) ?
N1 C17 C18 C19 . . . . 120.2(3) ?
C17 C18 C19 C20 . . . . -176.6(2) ?
C18 C19 C20 C25 . . . . 175.6(2) ?
C18 C19 C20 C21 . . . . -3.2(4) ?
C25 C20 C21 C22 . . . . -1.2(4) ?
C19 C20 C21 C22 . . . . 177.7(2) ?
C20 C21 C22 C23 . . . . 0.1(4) ?
C21 C22 C23 C24 . . . . 1.2(4) ?
C22 C23 C24 C25 . . . . -1.4(4) ?
C23 C24 C25 C20 . . . . 0.3(4) ?
C21 C20 C25 C24 . . . . 1.0(3) ?
C19 C20 C25 C24 . . . . -177.9(2) ?
C31 C26 C27 C28 . . . . -0.3(4) ?
P1 C26 C27 C28 . . . . -174.5(2) ?
C26 C27 C28 C29 . . . . -0.2(4) ?
C27 C28 C29 C30 . . . . 0.6(5) ?
C28 C29 C30 C31 . . . . -0.7(6) ?
C27 C26 C31 C30 . . . . 0.2(4) ?
P1 C26 C31 C30 . . . . 174.3(3) ?
C29 C30 C31 C26 . . . . 0.3(6) ?
C37 C32 C33 C34 . . . . 1.3(3) ?
P1 C32 C33 C34 . . . . 178.61(18) ?
C32 C33 C34 C35 . . . . -0.3(4) ?
C33 C34 C35 C36 . . . . -0.4(4) ?
C34 C35 C36 C37 . . . . 0.1(4) ?
C35 C36 C37 C32 . . . . 1.0(4) ?
C33 C32 C37 C36 . . . . -1.7(3) ?
P1 C32 C37 C36 . . . . -179.18(19) ?
C6 C1 N1 C17 . . . . 109.5(2) ?
C2 C1 N1 C17 . . . . -67.6(2) ?
C6 C1 N1 C7 . . . . -89.5(2) ?
C2 C1 N1 C7 . . . . 93.4(2) ?
C18 C17 N1 C1 . . . . -35.2(3) ?
C18 C17 N1 C7 . . . . 163.29(18) ?
C10 C7 N1 C1 . . . . 9.5(3) ?
C9 C7 N1 C1 . . . . -111.2(2) ?
C8 C7 N1 C1 . . . . 129.14(19) ?
C10 C7 N1 C17 . . . . 170.34(18) ?
C9 C7 N1 C17 . . . . 49.6(2) ?
C8 C7 N1 C17 . . . . -70.0(2) ?
C31 C26 P1 C2 . . . . 127.3(2) ?
C27 C26 P1 C2 . . . . -58.69(19) ?
C31 C26 P1 C32 . . . . 21.4(2) ?
C27 C26 P1 C32 . . . . -164.56(18) ?
C3 C2 P1 C26 . . . . -26.89(18) ?
C1 C2 P1 C26 . . . . 152.27(15) ?
C3 C2 P1 C32 . . . . 78.73(17) ?
C1 C2 P1 C32 . . . . -102.11(15) ?
C33 C32 P1 C26 . . . . 86.57(18) ?
C37 C32 P1 C26 . . . . -96.10(17) ?
C33 C32 P1 C2 . . . . -17.95(19) ?
C37 C32 P1 C2 . . . . 159.38(16) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1486810'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H40 N P'
_chemical_formula_iupac          ?
_chemical_formula_weight         577.71
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.61960(10)
_cell_length_b                   22.1572(2)
_cell_length_c                   26.8016(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6306.43(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9594
_cell_measurement_theta_min      2.5874
_cell_measurement_theta_max      68.2612
_cell_measurement_temperature    173

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464

_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173

_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333


_diffrn_reflns_number            80975
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_full        68.05
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_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.
;

_reflns_number_total             11447
_reflns_number_gt                11015
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1066
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_number_reflns         11447
_refine_ls_number_parameters     833
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+0.8451P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 4785 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C74A 0.3023(9) 0.2754(3) 0.0898(3) 0.0659(19) Uani d . P . 0.608(8) A 1
H H74A 0.3043 0.2854 0.0538 0.079 Uiso calc U P R 0.608(8) A 1
H H74B 0.3908 0.2703 0.1007 0.079 Uiso calc U P R 0.608(8) A 1
C C75A 0.2516(5) 0.3273(4) 0.1160(3) 0.0314(14) Uani d . P . 0.608(8) A 1
H H75A 0.1671 0.3374 0.1078 0.038 Uiso calc U P R 0.608(8) A 1
C C76A 0.3045(6) 0.3621(3) 0.1489(2) 0.0635(17) Uani d . P . 0.608(8) A 1
H H76A 0.3886 0.3515 0.1571 0.076 Uiso calc U P R 0.608(8) A 1
C C77A 0.2563(10) 0.4150(2) 0.1753(3) 0.052(2) Uani d . P G 0.608(8) A 1
C C78A 0.3207(5) 0.4388(4) 0.2160(3) 0.064(2) Uani d . P G 0.608(8) A 1
H H78A 0.3991 0.422 0.2259 0.076 Uiso calc U P R 0.608(8) A 1
C C79A 0.2704(6) 0.4874(4) 0.24210(18) 0.066(2) Uani d . P G 0.608(8) A 1
H H79A 0.3144 0.5037 0.2699 0.079 Uiso calc U P R 0.608(8) A 1
C C80A 0.1557(6) 0.5120(3) 0.2276(3) 0.067(3) Uani d . P G 0.608(8) A 1
H H80A 0.1213 0.5452 0.2455 0.08 Uiso calc U P R 0.608(8) A 1
C C81A 0.0913(5) 0.4881(4) 0.1870(3) 0.089(4) Uani d . P G 0.608(8) A 1
H H81A 0.0129 0.505 0.1771 0.107 Uiso calc U P R 0.608(8) A 1
C C82A 0.1416(10) 0.4396(4) 0.1609(2) 0.073(3) Uani d . P G 0.608(8) A 1
H H82A 0.0976 0.4233 0.1331 0.088 Uiso calc U P R 0.608(8) A 1
C C74B 0.2328(9) 0.2817(3) 0.0754(3) 0.0416(19) Uani d . P . 0.392(8) A 2
H H74C 0.1463 0.2906 0.0637 0.05 Uiso calc U P R 0.392(8) A 2
H H74D 0.2919 0.2878 0.0473 0.05 Uiso calc U P R 0.392(8) A 2
C C75B 0.267(3) 0.3218(12) 0.1187(10) 0.131(11) Uani d . P . 0.392(8) A 2
H H75B 0.3374 0.3138 0.1398 0.157 Uiso calc U P R 0.392(8) A 2
C C76B 0.1870(7) 0.3724(3) 0.1257(3) 0.0402(19) Uani d . P . 0.392(8) A 2
H H76B 0.1165 0.3764 0.1042 0.048 Uiso calc U P R 0.392(8) A 2
C C77B 0.2054(10) 0.4187(3) 0.1639(3) 0.045(3) Uani d . P G 0.392(8) A 2
C C78B 0.3132(7) 0.4276(4) 0.1924(5) 0.064(3) Uani d . P G 0.392(8) A 2
H H78B 0.3846 0.4024 0.1875 0.077 Uiso calc U P R 0.392(8) A 2
C C79B 0.3166(11) 0.4732(6) 0.2279(4) 0.095(6) Uani d . P G 0.392(8) A 2
H H79B 0.3903 0.4792 0.2474 0.114 Uiso calc U P R 0.392(8) A 2
C C80B 0.2120(15) 0.5099(4) 0.2351(3) 0.068(5) Uani d . P G 0.392(8) A 2
H H80B 0.2143 0.5411 0.2594 0.082 Uiso calc U P R 0.392(8) A 2
C C81B 0.1042(11) 0.5011(5) 0.2066(5) 0.074(5) Uani d . P G 0.392(8) A 2
H H81B 0.0328 0.5262 0.2115 0.089 Uiso calc U P R 0.392(8) A 2
C C82B 0.1009(8) 0.4555(5) 0.1710(4) 0.064(4) Uani d . P G 0.392(8) A 2
H H82B 0.0271 0.4495 0.1516 0.077 Uiso calc U P R 0.392(8) A 2
C C1 0.0413(2) 0.89889(10) 0.08982(9) 0.0331(5) Uani d . . . 1.0 . .
C C2 0.0093(2) 0.95384(11) 0.11404(10) 0.0382(5) Uani d . . . 1.0 . .
H H2 -0.0747 0.9683 0.1118 0.046 Uiso calc U . R 1.0 . .
C C3 0.0950(3) 0.98612(11) 0.14017(9) 0.0389(5) Uani d . . . 1.0 . .
H H3 0.0697 1.0217 0.1573 0.047 Uiso calc U . R 1.0 . .
C C4 0.2222(2) 0.96718(11) 0.14218(9) 0.0371(5) Uani d . . . 1.0 . .
C C5 0.3143(3) 1.00105(12) 0.16817(11) 0.0471(6) Uani d . . . 1.0 . .
H H5 0.2902 1.0368 0.1853 0.057 Uiso calc U . R 1.0 . .
C C6 0.4375(3) 0.98303(14) 0.16900(13) 0.0562(8) Uani d . . . 1.0 . .
H H6 0.4987 1.0065 0.1861 0.067 Uiso calc U . R 1.0 . .
C C7 0.4729(3) 0.92985(14) 0.14456(12) 0.0531(7) Uani d . . . 1.0 . .
H H7 0.5584 0.9172 0.1455 0.064 Uiso calc U . R 1.0 . .
C C8 0.3869(2) 0.89612(12) 0.11955(11) 0.0427(6) Uani d . . . 1.0 . .
H H8 0.4135 0.8601 0.1034 0.051 Uiso calc U . R 1.0 . .
C C9 0.2585(2) 0.91322(11) 0.11691(9) 0.0351(5) Uani d . . . 1.0 . .
C C10 0.1639(2) 0.87813(10) 0.09118(8) 0.0320(5) Uani d . . . 1.0 . .
C C11 -0.1805(2) 0.82673(11) 0.10965(10) 0.0390(5) Uani d . . . 1.0 . .
C C12 -0.1816(3) 0.84957(14) 0.15769(11) 0.0500(6) Uani d . . . 1.0 . .
H H12 -0.1307 0.8834 0.1659 0.06 Uiso calc U . R 1.0 . .
C C13 -0.2575(4) 0.82286(17) 0.19419(13) 0.0652(9) Uani d . . . 1.0 . .
H H13 -0.2566 0.838 0.2274 0.078 Uiso calc U . R 1.0 . .
C C14 -0.3341(3) 0.77434(16) 0.18211(15) 0.0637(9) Uani d . . . 1.0 . .
H H14 -0.3871 0.7568 0.2067 0.076 Uiso calc U . R 1.0 . .
C C15 -0.3330(3) 0.75195(16) 0.13489(15) 0.0671(9) Uani d . . . 1.0 . .
H H15 -0.3852 0.7187 0.1265 0.081 Uiso calc U . R 1.0 . .
C C16 -0.2563(3) 0.77732(14) 0.09907(13) 0.0548(7) Uani d . . . 1.0 . .
H H16 -0.2554 0.7606 0.0664 0.066 Uiso calc U . R 1.0 . .
C C17 -0.1830(2) 0.91532(11) 0.03197(9) 0.0367(5) Uani d . . . 1.0 . .
C C18 -0.1281(3) 0.95999(12) 0.00208(10) 0.0425(6) Uani d . . . 1.0 . .
H H18 -0.039 0.9629 0.0002 0.051 Uiso calc U . R 1.0 . .
C C19 -0.2017(3) 0.99963(13) -0.02453(11) 0.0494(7) Uani d . . . 1.0 . .
H H19 -0.1632 1.0295 -0.0449 0.059 Uiso calc U . R 1.0 . .
C C20 -0.3315(3) 0.99614(13) -0.02178(11) 0.0520(7) Uani d . . . 1.0 . .
H H20 -0.3823 1.0233 -0.0404 0.062 Uiso calc U . R 1.0 . .
C C21 -0.3869(3) 0.95321(14) 0.00806(12) 0.0496(7) Uani d . . . 1.0 . .
H H21 -0.476 0.9512 0.0105 0.06 Uiso calc U . R 1.0 . .
C C22 -0.3132(3) 0.91284(12) 0.03465(10) 0.0424(6) Uani d . . . 1.0 . .
H H22 -0.3524 0.8831 0.0549 0.051 Uiso calc U . R 1.0 . .
C C23 0.1952(2) 0.76441(11) 0.09533(8) 0.0325(5) Uani d . . . 1.0 . .
C C24 0.3280(2) 0.73976(12) 0.10786(10) 0.0413(6) Uani d . . . 1.0 . .
H H24A 0.376 0.7336 0.0766 0.05 Uiso calc U . R 1.0 . .
H H24B 0.374 0.7696 0.1284 0.05 Uiso calc U . R 1.0 . .
C C25 0.3189(3) 0.67964(12) 0.13636(11) 0.0469(6) Uani d . . . 1.0 . .
H H25 0.4054 0.6643 0.1439 0.056 Uiso calc U . R 1.0 . .
C C26 0.2469(4) 0.68969(14) 0.18519(11) 0.0572(8) Uani d . . . 1.0 . .
H H26A 0.292 0.7194 0.2062 0.069 Uiso calc U . R 1.0 . .
H H26B 0.241 0.6513 0.204 0.069 Uiso calc U . R 1.0 . .
C C27 0.1146(3) 0.71304(13) 0.17282(11) 0.0519(7) Uani d . . . 1.0 . .
H H27 0.0673 0.7199 0.2046 0.062 Uiso calc U . R 1.0 . .
C C28 0.1249(3) 0.77277(12) 0.14457(9) 0.0421(6) Uani d . . . 1.0 . .
H H28A 0.0394 0.7886 0.1378 0.051 Uiso calc U . R 1.0 . .
H H28B 0.1699 0.8026 0.1655 0.051 Uiso calc U . R 1.0 . .
C C29 0.1253(3) 0.71619(11) 0.06455(10) 0.0402(5) Uani d . . . 1.0 . .
H H29A 0.0397 0.7309 0.0565 0.048 Uiso calc U . R 1.0 . .
H H29B 0.1707 0.7094 0.0328 0.048 Uiso calc U . R 1.0 . .
C C30 0.1155(3) 0.65629(12) 0.09312(11) 0.0469(6) Uani d . . . 1.0 . .
H H30 0.0695 0.6259 0.0724 0.056 Uiso calc U . R 1.0 . .
C C31 0.0444(3) 0.66699(13) 0.14145(13) 0.0554(8) Uani d . . . 1.0 . .
H H31A -0.0414 0.6819 0.134 0.066 Uiso calc U . R 1.0 . .
H H31B 0.0367 0.6286 0.1601 0.066 Uiso calc U . R 1.0 . .
C C32 0.2482(3) 0.63326(12) 0.10471(11) 0.0478(6) Uani d . . . 1.0 . .
H H32A 0.2429 0.5945 0.123 0.057 Uiso calc U . R 1.0 . .
H H32B 0.2945 0.6262 0.0732 0.057 Uiso calc U . R 1.0 . .
C C33 0.2712(3) 0.82570(12) 0.02182(9) 0.0422(6) Uani d . . . 1.0 . .
H H33A 0.29 0.7842 0.0102 0.051 Uiso calc U . R 1.0 . .
H H33B 0.3524 0.8457 0.0294 0.051 Uiso calc U . R 1.0 . .
C C34 0.2080(2) 0.85894(12) -0.01868(9) 0.0403(5) Uani d . . . 1.0 . .
H H34 0.1206 0.8522 -0.0236 0.048 Uiso calc U . R 1.0 . .
C C35 0.2659(3) 0.89775(13) -0.04873(10) 0.0438(6) Uani d . . . 1.0 . .
H H35 0.3531 0.904 -0.0426 0.053 Uiso calc U . R 1.0 . .
C C36 0.2115(3) 0.93190(12) -0.09002(9) 0.0425(6) Uani d . . . 1.0 . .
C C37 0.2930(3) 0.96855(15) -0.11843(12) 0.0579(8) Uani d . . . 1.0 . .
H H37 0.3808 0.9684 -0.1118 0.069 Uiso calc U . R 1.0 . .
C C38 0.2453(4) 1.00465(18) -0.15593(14) 0.0720(10) Uani d . . . 1.0 . .
H H38 0.301 1.0292 -0.1748 0.086 Uiso calc U . R 1.0 . .
C C39 0.1178(4) 1.00559(18) -0.16638(14) 0.0672(9) Uani d . . . 1.0 . .
H H39 0.0857 1.0308 -0.1921 0.081 Uiso calc U . R 1.0 . .
C C40 0.0376(3) 0.96930(16) -0.13884(12) 0.0597(8) Uani d . . . 1.0 . .
H H40 -0.0502 0.9693 -0.1457 0.072 Uiso calc U . R 1.0 . .
C C41 0.0852(3) 0.93329(14) -0.10155(10) 0.0470(6) Uani d . . . 1.0 . .
H H41 0.029 0.9085 -0.0831 0.056 Uiso calc U . R 1.0 . .
C C42 0.0900(2) 0.20684(12) 0.16349(9) 0.0390(5) Uani d . . . 1.0 . .
C C43 0.0626(3) 0.18798(14) 0.21307(10) 0.0449(6) Uani d . . . 1.0 . .
H H43 -0.0205 0.1927 0.2255 0.054 Uiso calc U . R 1.0 . .
C C44 0.1518(3) 0.16348(14) 0.24292(10) 0.0467(6) Uani d . . . 1.0 . .
H H44 0.1301 0.1499 0.2754 0.056 Uiso calc U . R 1.0 . .
C C45 0.2769(3) 0.15799(12) 0.22586(10) 0.0421(6) Uani d . . . 1.0 . .
C C46 0.3717(3) 0.13302(14) 0.25684(12) 0.0515(7) Uani d . . . 1.0 . .
H H46 0.3505 0.119 0.2893 0.062 Uiso calc U . R 1.0 . .
C C47 0.4921(3) 0.12897(15) 0.24073(14) 0.0593(8) Uani d . . . 1.0 . .
H H47 0.5547 0.1118 0.2617 0.071 Uiso calc U . R 1.0 . .
C C48 0.5248(3) 0.15007(16) 0.19297(14) 0.0595(8) Uani d . . . 1.0 . .
H H48 0.6099 0.1478 0.1822 0.071 Uiso calc U . R 1.0 . .
C C49 0.4354(3) 0.17375(14) 0.16187(12) 0.0502(7) Uani d . . . 1.0 . .
H H49 0.4591 0.1875 0.1296 0.06 Uiso calc U . R 1.0 . .
C C50 0.3079(3) 0.17810(12) 0.17700(10) 0.0406(6) Uani d . . . 1.0 . .
C C51 0.2106(2) 0.20113(11) 0.14496(10) 0.0371(5) Uani d . . . 1.0 . .
C C52 -0.1369(2) 0.17172(11) 0.11366(10) 0.0385(5) Uani d . . . 1.0 . .
C C53 -0.1413(3) 0.11965(13) 0.14246(11) 0.0452(6) Uani d . . . 1.0 . .
H H53 -0.0887 0.1164 0.171 0.054 Uiso calc U . R 1.0 . .
C C54 -0.2204(3) 0.07264(13) 0.13040(13) 0.0546(7) Uani d . . . 1.0 . .
H H54 -0.2224 0.0376 0.1508 0.065 Uiso calc U . R 1.0 . .
C C55 -0.2969(3) 0.07605(16) 0.08880(14) 0.0621(8) Uani d . . . 1.0 . .
H H55 -0.3515 0.0436 0.0806 0.075 Uiso calc U . R 1.0 . .
C C56 -0.2934(3) 0.12625(16) 0.05961(14) 0.0640(9) Uani d . . . 1.0 . .
H H56 -0.346 0.1288 0.031 0.077 Uiso calc U . R 1.0 . .
C C57 -0.2134(3) 0.17377(14) 0.07125(11) 0.0530(7) Uani d . . . 1.0 . .
H H57 -0.2107 0.2082 0.0501 0.064 Uiso calc U . R 1.0 . .
C C58 -0.1292(3) 0.27964(11) 0.17234(9) 0.0397(5) Uani d . . . 1.0 . .
C C59 -0.2585(3) 0.27617(13) 0.17572(11) 0.0486(6) Uani d . . . 1.0 . .
H H59 -0.3029 0.2484 0.1552 0.058 Uiso calc U . R 1.0 . .
C C60 -0.3250(3) 0.31273(16) 0.20871(13) 0.0608(8) Uani d . . . 1.0 . .
H H60 -0.4141 0.3097 0.2105 0.073 Uiso calc U . R 1.0 . .
C C61 -0.2628(4) 0.35313(15) 0.23871(11) 0.0609(9) Uani d . . . 1.0 . .
H H61 -0.3086 0.378 0.2611 0.073 Uiso calc U . R 1.0 . .
C C62 -0.1339(4) 0.35730(14) 0.23605(11) 0.0571(8) Uani d . . . 1.0 . .
H H62 -0.0904 0.3851 0.2568 0.068 Uiso calc U . R 1.0 . .
C C63 -0.0669(3) 0.32095(14) 0.20314(11) 0.0507(7) Uani d . . . 1.0 . .
H H63 0.0222 0.3242 0.2016 0.061 Uiso calc U . R 1.0 . .
C C64 0.2383(2) 0.17331(11) 0.05336(9) 0.0388(5) Uani d . . . 1.0 . .
C C65 0.3659(3) 0.16979(17) 0.02676(14) 0.0634(9) Uani d . . . 1.0 . .
H H65A 0.4318 0.1578 0.0509 0.076 Uiso calc U . R 1.0 . .
H H65B 0.3881 0.21 0.0133 0.076 Uiso calc U . R 1.0 . .
C C66 0.3611(3) 0.12355(17) -0.01618(14) 0.0643(9) Uani d . . . 1.0 . .
H H66 0.4451 0.1218 -0.033 0.077 Uiso calc U . R 1.0 . .
C C67 0.3295(5) 0.06168(16) 0.00568(14) 0.0765(12) Uani d . . . 1.0 . .
H H67A 0.3293 0.0309 -0.0211 0.092 Uiso calc U . R 1.0 . .
H H67B 0.3935 0.0501 0.0308 0.092 Uiso calc U . R 1.0 . .
C C68 0.2011(5) 0.06502(14) 0.02981(12) 0.0723(11) Uani d . . . 1.0 . .
H H68 0.179 0.0244 0.0435 0.087 Uiso calc U . R 1.0 . .
C C69 0.2036(4) 0.11096(13) 0.07278(10) 0.0593(9) Uani d . . . 1.0 . .
H H69A 0.1198 0.1125 0.0889 0.071 Uiso calc U . R 1.0 . .
H H69B 0.2659 0.0981 0.0981 0.071 Uiso calc U . R 1.0 . .
C C70 0.1382(3) 0.19069(16) 0.01437(11) 0.0557(7) Uani d . . . 1.0 . .
H H70A 0.1577 0.2311 0.0006 0.067 Uiso calc U . R 1.0 . .
H H70B 0.0545 0.1927 0.0305 0.067 Uiso calc U . R 1.0 . .
C C71 0.1352(4) 0.14380(18) -0.02840(12) 0.0653(9) Uani d . . . 1.0 . .
H H71 0.0697 0.1557 -0.0533 0.078 Uiso calc U . R 1.0 . .
C C72 0.2624(4) 0.14168(15) -0.05346(11) 0.0640(9) Uani d . . . 1.0 . .
H H72A 0.2605 0.1122 -0.0812 0.077 Uiso calc U . R 1.0 . .
H H72B 0.2829 0.1819 -0.0674 0.077 Uiso calc U . R 1.0 . .
C C73 0.1043(4) 0.08296(19) -0.00763(13) 0.0743(11) Uani d . . . 1.0 . .
H H73A 0.0202 0.0841 0.0084 0.089 Uiso calc U . R 1.0 . .
H H73B 0.1017 0.0529 -0.0349 0.089 Uiso calc U . R 1.0 . .
N N1 0.19619(19) 0.82235(9) 0.06747(7) 0.0327(4) Uani d . . . 1.0 . .
N N2 0.2414(2) 0.21815(10) 0.09487(8) 0.0419(5) Uani d . . . 1.0 . .
P P1 -0.08206(6) 0.85499(3) 0.05766(2) 0.03471(14) Uani d . . . 1.0 . .
P P2 -0.03725(6) 0.23838(3) 0.12491(2) 0.03852(15) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C74A N2 . 1.431(6) ?
C74A C75A . 1.451(11) ?
C74A H74A . 0.99 ?
C74A H74B . 0.99 ?
C75A C76A . 1.299(11) ?
C75A H75A . 0.95 ?
C76A C77A . 1.461(8) ?
C76A H76A . 0.95 ?
C77A C78A . 1.39 ?
C77A C82A . 1.39 ?
C78A C79A . 1.39 ?
C78A H78A . 0.95 ?
C79A C80A . 1.39 ?
C79A H79A . 0.95 ?
C80A C81A . 1.39 ?
C80A H80A . 0.95 ?
C81A C82A . 1.39 ?
C81A H81A . 0.95 ?
C82A H82A . 0.95 ?
C74B N2 . 1.505(8) ?
C74B C75B . 1.51(3) ?
C74B H74C . 0.99 ?
C74B H74D . 0.99 ?
C75B C76B . 1.42(3) ?
C75B H75B . 0.95 ?
C76B C77B . 1.462(9) ?
C76B H76B . 0.95 ?
C77B C78B . 1.39 ?
C77B C82B . 1.39 ?
C78B C79B . 1.39 ?
C78B H78B . 0.95 ?
C79B C80B . 1.39 ?
C79B H79B . 0.95 ?
C80B C81B . 1.39 ?
C80B H80B . 0.95 ?
C81B C82B . 1.39 ?
C81B H81B . 0.95 ?
C82B H82B . 0.95 ?
C1 C10 . 1.381(3) ?
C1 C2 . 1.421(3) ?
C1 P1 . 1.846(2) ?
C2 C3 . 1.353(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.416(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.416(4) ?
C4 C9 . 1.427(3) ?
C5 C6 . 1.368(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.400(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.357(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.418(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.446(3) ?
C10 N1 . 1.431(3) ?
C11 C12 . 1.383(4) ?
C11 C16 . 1.388(4) ?
C11 P1 . 1.851(3) ?
C12 C13 . 1.399(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.386(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.359(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.378(5) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C22 . 1.386(4) ?
C17 C18 . 1.400(4) ?
C17 P1 . 1.847(3) ?
C18 C19 . 1.375(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.383(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.375(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.386(4) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 N1 . 1.485(3) ?
C23 C28 . 1.528(3) ?
C23 C29 . 1.541(3) ?
C23 C24 . 1.549(3) ?
C24 C25 . 1.539(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C32 . 1.529(4) ?
C25 C26 . 1.532(4) ?
C25 H25 . 1.0 ?
C26 C27 . 1.534(5) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C31 . 1.517(5) ?
C27 C28 . 1.529(4) ?
C27 H27 . 1.0 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.536(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.517(4) ?
C30 C32 . 1.531(4) ?
C30 H30 . 1.0 ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 N1 . 1.462(3) ?
C33 C34 . 1.474(4) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.329(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.460(4) ?
C35 H35 . 0.95 ?
C36 C41 . 1.377(4) ?
C36 C37 . 1.410(4) ?
C37 C38 . 1.380(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.383(6) ?
C38 H38 . 0.95 ?
C39 C40 . 1.385(5) ?
C39 H39 . 0.95 ?
C40 C41 . 1.375(4) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
C42 C51 . 1.379(4) ?
C42 C43 . 1.423(4) ?
C42 P2 . 1.840(3) ?
C43 C44 . 1.353(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.410(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.418(4) ?
C45 C50 . 1.422(4) ?
C46 C47 . 1.352(5) ?
C46 H46 . 0.95 ?
C47 C48 . 1.406(5) ?
C47 H47 . 0.95 ?
C48 C49 . 1.368(5) ?
C48 H48 . 0.95 ?
C49 C50 . 1.417(4) ?
C49 H49 . 0.95 ?
C50 C51 . 1.437(4) ?
C51 N2 . 1.433(3) ?
C52 C53 . 1.389(4) ?
C52 C57 . 1.398(4) ?
C52 P2 . 1.842(3) ?
C53 C54 . 1.377(4) ?
C53 H53 . 0.95 ?
C54 C55 . 1.381(5) ?
C54 H54 . 0.95 ?
C55 C56 . 1.361(5) ?
C55 H55 . 0.95 ?
C56 C57 . 1.388(5) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.379(4) ?
C58 C63 . 1.399(4) ?
C58 P2 . 1.845(3) ?
C59 C60 . 1.391(4) ?
C59 H59 . 0.95 ?
C60 C61 . 1.372(5) ?
C60 H60 . 0.95 ?
C61 C62 . 1.374(5) ?
C61 H61 . 0.95 ?
C62 C63 . 1.390(4) ?
C62 H62 . 0.95 ?
C63 H63 . 0.95 ?
C64 N2 . 1.492(3) ?
C64 C69 . 1.522(4) ?
C64 C65 . 1.533(4) ?
C64 C70 . 1.540(4) ?
C65 C66 . 1.542(4) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C72 . 1.503(5) ?
C66 C67 . 1.528(6) ?
C66 H66 . 1.0 ?
C67 C68 . 1.511(6) ?
C67 H67A . 0.99 ?
C67 H67B . 0.99 ?
C68 C73 . 1.491(6) ?
C68 C69 . 1.537(4) ?
C68 H68 . 1.0 ?
C69 H69A . 0.99 ?
C69 H69B . 0.99 ?
C70 C71 . 1.547(5) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C71 C73 . 1.495(6) ?
C71 C72 . 1.509(5) ?
C71 H71 . 1.0 ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C74A C75A . . 119.3(6) ?
N2 C74A H74A . . 107.5 ?
C75A C74A H74A . . 107.5 ?
N2 C74A H74B . . 107.5 ?
C75A C74A H74B . . 107.5 ?
H74A C74A H74B . . 107.0 ?
C76A C75A C74A . . 129.7(7) ?
C76A C75A H75A . . 115.2 ?
C74A C75A H75A . . 115.2 ?
C75A C76A C77A . . 130.8(7) ?
C75A C76A H76A . . 114.6 ?
C77A C76A H76A . . 114.6 ?
C78A C77A C82A . . 120.0 ?
C78A C77A C76A . . 120.9(8) ?
C82A C77A C76A . . 119.1(8) ?
C77A C78A C79A . . 120.0 ?
C77A C78A H78A . . 120.0 ?
C79A C78A H78A . . 120.0 ?
C80A C79A C78A . . 120.0 ?
C80A C79A H79A . . 120.0 ?
C78A C79A H79A . . 120.0 ?
C81A C80A C79A . . 120.0 ?
C81A C80A H80A . . 120.0 ?
C79A C80A H80A . . 120.0 ?
C82A C81A C80A . . 120.0 ?
C82A C81A H81A . . 120.0 ?
C80A C81A H81A . . 120.0 ?
C81A C82A C77A . . 120.0 ?
C81A C82A H82A . . 120.0 ?
C77A C82A H82A . . 120.0 ?
N2 C74B C75B . . 105.6(11) ?
N2 C74B H74C . . 110.6 ?
C75B C74B H74C . . 110.6 ?
N2 C74B H74D . . 110.6 ?
C75B C74B H74D . . 110.6 ?
H74C C74B H74D . . 108.7 ?
C76B C75B C74B . . 115.(2) ?
C76B C75B H75B . . 122.6 ?
C74B C75B H75B . . 122.6 ?
C75B C76B C77B . . 124.5(14) ?
C75B C76B H76B . . 117.8 ?
C77B C76B H76B . . 117.8 ?
C78B C77B C82B . . 120.0 ?
C78B C77B C76B . . 126.4(9) ?
C82B C77B C76B . . 113.6(9) ?
C77B C78B C79B . . 120.0 ?
C77B C78B H78B . . 120.0 ?
C79B C78B H78B . . 120.0 ?
C78B C79B C80B . . 120.0 ?
C78B C79B H79B . . 120.0 ?
C80B C79B H79B . . 120.0 ?
C81B C80B C79B . . 120.0 ?
C81B C80B H80B . . 120.0 ?
C79B C80B H80B . . 120.0 ?
C80B C81B C82B . . 120.0 ?
C80B C81B H81B . . 120.0 ?
C82B C81B H81B . . 120.0 ?
C81B C82B C77B . . 120.0 ?
C81B C82B H82B . . 120.0 ?
C77B C82B H82B . . 120.0 ?
C10 C1 C2 . . 119.9(2) ?
C10 C1 P1 . . 120.39(18) ?
C2 C1 P1 . . 119.68(19) ?
C3 C2 C1 . . 121.9(2) ?
C3 C2 H2 . . 119.0 ?
C1 C2 H2 . . 119.0 ?
C2 C3 C4 . . 120.3(2) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 121.4(2) ?
C5 C4 C9 . . 119.4(2) ?
C3 C4 C9 . . 119.2(2) ?
C6 C5 C4 . . 120.9(3) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 119.7(3) ?
C5 C6 H6 . . 120.2 ?
C7 C6 H6 . . 120.2 ?
C8 C7 C6 . . 120.9(3) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C7 C8 C9 . . 121.7(3) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C8 C9 C4 . . 117.4(2) ?
C8 C9 C10 . . 123.3(2) ?
C4 C9 C10 . . 119.3(2) ?
C1 C10 N1 . . 120.1(2) ?
C1 C10 C9 . . 119.2(2) ?
N1 C10 C9 . . 120.6(2) ?
C12 C11 C16 . . 118.3(3) ?
C12 C11 P1 . . 125.6(2) ?
C16 C11 P1 . . 116.1(2) ?
C11 C12 C13 . . 120.1(3) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C15 C14 C13 . . 119.7(3) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 120.3(3) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C11 . . 121.5(3) ?
C15 C16 H16 . . 119.3 ?
C11 C16 H16 . . 119.3 ?
C22 C17 C18 . . 118.2(2) ?
C22 C17 P1 . . 122.1(2) ?
C18 C17 P1 . . 118.9(2) ?
C19 C18 C17 . . 120.8(3) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 120.2(3) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C21 C20 C19 . . 119.7(3) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C20 C21 C22 . . 120.3(3) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C17 C22 C21 . . 120.7(3) ?
C17 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
N1 C23 C28 . . 109.44(19) ?
N1 C23 C29 . . 109.50(19) ?
C28 C23 C29 . . 108.1(2) ?
N1 C23 C24 . . 114.04(19) ?
C28 C23 C24 . . 107.5(2) ?
C29 C23 C24 . . 108.1(2) ?
C25 C24 C23 . . 110.8(2) ?
C25 C24 H24A . . 109.5 ?
C23 C24 H24A . . 109.5 ?
C25 C24 H24B . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 108.1 ?
C32 C25 C26 . . 109.1(3) ?
C32 C25 C24 . . 109.7(2) ?
C26 C25 C24 . . 109.3(2) ?
C32 C25 H25 . . 109.6 ?
C26 C25 H25 . . 109.6 ?
C24 C25 H25 . . 109.6 ?
C25 C26 C27 . . 108.8(2) ?
C25 C26 H26A . . 109.9 ?
C27 C26 H26A . . 109.9 ?
C25 C26 H26B . . 109.9 ?
C27 C26 H26B . . 109.9 ?
H26A C26 H26B . . 108.3 ?
C31 C27 C28 . . 110.0(2) ?
C31 C27 C26 . . 110.0(2) ?
C28 C27 C26 . . 109.5(3) ?
C31 C27 H27 . . 109.1 ?
C28 C27 H27 . . 109.1 ?
C26 C27 H27 . . 109.1 ?
C23 C28 C27 . . 111.0(2) ?
C23 C28 H28A . . 109.4 ?
C27 C28 H28A . . 109.4 ?
C23 C28 H28B . . 109.4 ?
C27 C28 H28B . . 109.4 ?
H28A C28 H28B . . 108.0 ?
C30 C29 C23 . . 111.4(2) ?
C30 C29 H29A . . 109.3 ?
C23 C29 H29A . . 109.3 ?
C30 C29 H29B . . 109.3 ?
C23 C29 H29B . . 109.3 ?
H29A C29 H29B . . 108.0 ?
C31 C30 C32 . . 109.7(2) ?
C31 C30 C29 . . 108.9(2) ?
C32 C30 C29 . . 109.0(2) ?
C31 C30 H30 . . 109.7 ?
C32 C30 H30 . . 109.7 ?
C29 C30 H30 . . 109.7 ?
C27 C31 C30 . . 109.5(2) ?
C27 C31 H31A . . 109.8 ?
C30 C31 H31A . . 109.8 ?
C27 C31 H31B . . 109.8 ?
C30 C31 H31B . . 109.8 ?
H31A C31 H31B . . 108.2 ?
C25 C32 C30 . . 109.9(2) ?
C25 C32 H32A . . 109.7 ?
C30 C32 H32A . . 109.7 ?
C25 C32 H32B . . 109.7 ?
C30 C32 H32B . . 109.7 ?
H32A C32 H32B . . 108.2 ?
N1 C33 C34 . . 113.2(2) ?
N1 C33 H33A . . 108.9 ?
C34 C33 H33A . . 108.9 ?
N1 C33 H33B . . 108.9 ?
C34 C33 H33B . . 108.9 ?
H33A C33 H33B . . 107.8 ?
C35 C34 C33 . . 124.0(3) ?
C35 C34 H34 . . 118.0 ?
C33 C34 H34 . . 118.0 ?
C34 C35 C36 . . 127.7(3) ?
C34 C35 H35 . . 116.1 ?
C36 C35 H35 . . 116.1 ?
C41 C36 C37 . . 117.6(3) ?
C41 C36 C35 . . 124.6(3) ?
C37 C36 C35 . . 117.7(3) ?
C38 C37 C36 . . 120.2(3) ?
C38 C37 H37 . . 119.9 ?
C36 C37 H37 . . 119.9 ?
C37 C38 C39 . . 121.0(3) ?
C37 C38 H38 . . 119.5 ?
C39 C38 H38 . . 119.5 ?
C38 C39 C40 . . 119.1(3) ?
C38 C39 H39 . . 120.5 ?
C40 C39 H39 . . 120.5 ?
C41 C40 C39 . . 119.9(3) ?
C41 C40 H40 . . 120.1 ?
C39 C40 H40 . . 120.1 ?
C40 C41 C36 . . 122.3(3) ?
C40 C41 H41 . . 118.9 ?
C36 C41 H41 . . 118.9 ?
C51 C42 C43 . . 120.0(2) ?
C51 C42 P2 . . 121.0(2) ?
C43 C42 P2 . . 119.1(2) ?
C44 C43 C42 . . 121.8(3) ?
C44 C43 H43 . . 119.1 ?
C42 C43 H43 . . 119.1 ?
C43 C44 C45 . . 120.1(3) ?
C43 C44 H44 . . 119.9 ?
C45 C44 H44 . . 119.9 ?
C44 C45 C46 . . 120.9(3) ?
C44 C45 C50 . . 119.3(2) ?
C46 C45 C50 . . 119.8(3) ?
C47 C46 C45 . . 120.7(3) ?
C47 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C46 C47 C48 . . 120.1(3) ?
C46 C47 H47 . . 119.9 ?
C48 C47 H47 . . 119.9 ?
C49 C48 C47 . . 120.7(3) ?
C49 C48 H48 . . 119.7 ?
C47 C48 H48 . . 119.7 ?
C48 C49 C50 . . 121.0(3) ?
C48 C49 H49 . . 119.5 ?
C50 C49 H49 . . 119.5 ?
C49 C50 C45 . . 117.6(3) ?
C49 C50 C51 . . 122.7(3) ?
C45 C50 C51 . . 119.7(2) ?
C42 C51 N2 . . 121.7(2) ?
C42 C51 C50 . . 119.0(2) ?
N2 C51 C50 . . 119.3(2) ?
C53 C52 C57 . . 117.4(3) ?
C53 C52 P2 . . 126.5(2) ?
C57 C52 P2 . . 116.2(2) ?
C54 C53 C52 . . 121.2(3) ?
C54 C53 H53 . . 119.4 ?
C52 C53 H53 . . 119.4 ?
C53 C54 C55 . . 120.5(3) ?
C53 C54 H54 . . 119.8 ?
C55 C54 H54 . . 119.8 ?
C56 C55 C54 . . 119.5(3) ?
C56 C55 H55 . . 120.2 ?
C54 C55 H55 . . 120.2 ?
C55 C56 C57 . . 120.5(3) ?
C55 C56 H56 . . 119.8 ?
C57 C56 H56 . . 119.8 ?
C56 C57 C52 . . 120.9(3) ?
C56 C57 H57 . . 119.5 ?
C52 C57 H57 . . 119.5 ?
C59 C58 C63 . . 118.0(3) ?
C59 C58 P2 . . 123.0(2) ?
C63 C58 P2 . . 118.7(2) ?
C58 C59 C60 . . 121.0(3) ?
C58 C59 H59 . . 119.5 ?
C60 C59 H59 . . 119.5 ?
C61 C60 C59 . . 120.5(3) ?
C61 C60 H60 . . 119.7 ?
C59 C60 H60 . . 119.7 ?
C60 C61 C62 . . 119.5(3) ?
C60 C61 H61 . . 120.2 ?
C62 C61 H61 . . 120.2 ?
C61 C62 C63 . . 120.3(3) ?
C61 C62 H62 . . 119.9 ?
C63 C62 H62 . . 119.9 ?
C62 C63 C58 . . 120.8(3) ?
C62 C63 H63 . . 119.6 ?
C58 C63 H63 . . 119.6 ?
N2 C64 C69 . . 110.8(2) ?
N2 C64 C65 . . 111.2(2) ?
C69 C64 C65 . . 109.1(3) ?
N2 C64 C70 . . 110.8(2) ?
C69 C64 C70 . . 107.0(3) ?
C65 C64 C70 . . 107.9(2) ?
C64 C65 C66 . . 110.6(3) ?
C64 C65 H65A . . 109.5 ?
C66 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
C66 C65 H65B . . 109.5 ?
H65A C65 H65B . . 108.1 ?
C72 C66 C67 . . 110.0(3) ?
C72 C66 C65 . . 110.0(3) ?
C67 C66 C65 . . 108.5(3) ?
C72 C66 H66 . . 109.5 ?
C67 C66 H66 . . 109.5 ?
C65 C66 H66 . . 109.5 ?
C68 C67 C66 . . 108.6(3) ?
C68 C67 H67A . . 110.0 ?
C66 C67 H67A . . 110.0 ?
C68 C67 H67B . . 110.0 ?
C66 C67 H67B . . 110.0 ?
H67A C67 H67B . . 108.4 ?
C73 C68 C67 . . 110.3(3) ?
C73 C68 C69 . . 109.9(3) ?
C67 C68 C69 . . 109.7(3) ?
C73 C68 H68 . . 109.0 ?
C67 C68 H68 . . 109.0 ?
C69 C68 H68 . . 109.0 ?
C64 C69 C68 . . 110.4(2) ?
C64 C69 H69A . . 109.6 ?
C68 C69 H69A . . 109.6 ?
C64 C69 H69B . . 109.6 ?
C68 C69 H69B . . 109.6 ?
H69A C69 H69B . . 108.1 ?
C64 C70 C71 . . 110.4(3) ?
C64 C70 H70A . . 109.6 ?
C71 C70 H70A . . 109.6 ?
C64 C70 H70B . . 109.6 ?
C71 C70 H70B . . 109.6 ?
H70A C70 H70B . . 108.1 ?
C73 C71 C72 . . 109.5(3) ?
C73 C71 C70 . . 109.5(3) ?
C72 C71 C70 . . 109.4(3) ?
C73 C71 H71 . . 109.5 ?
C72 C71 H71 . . 109.5 ?
C70 C71 H71 . . 109.5 ?
C66 C72 C71 . . 109.7(2) ?
C66 C72 H72A . . 109.7 ?
C71 C72 H72A . . 109.7 ?
C66 C72 H72B . . 109.7 ?
C71 C72 H72B . . 109.7 ?
H72A C72 H72B . . 108.2 ?
C68 C73 C71 . . 109.8(3) ?
C68 C73 H73A . . 109.7 ?
C71 C73 H73A . . 109.7 ?
C68 C73 H73B . . 109.7 ?
C71 C73 H73B . . 109.7 ?
H73A C73 H73B . . 108.2 ?
C10 N1 C33 . . 117.29(19) ?
C10 N1 C23 . . 121.44(18) ?
C33 N1 C23 . . 117.92(19) ?
C74A N2 C51 . . 115.2(3) ?
C74A N2 C64 . . 122.0(3) ?
C51 N2 C64 . . 121.2(2) ?
C51 N2 C74B . . 123.9(4) ?
C64 N2 C74B . . 111.3(4) ?
C1 P1 C17 . . 101.81(11) ?
C1 P1 C11 . . 103.16(11) ?
C17 P1 C11 . . 101.40(11) ?
C42 P2 C52 . . 102.11(12) ?
C42 P2 C58 . . 100.93(12) ?
C52 P2 C58 . . 101.90(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C74A_a C75A_a C76A_a . . . . 121.0(9) ?
C74A C75A C76A C77A . . . . 179.3(7) ?
C75A C76A C77A C78A . . . . 167.7(6) ?
C75A C76A C77A C82A . . . . -9.3(9) ?
C82A C77A C78A C79A . . . . 0 ?
C76A C77A C78A C79A . . . . -177.0(6) ?
C77A C78A C79A C80A . . . . 0 ?
C78A C79A C80A C81A . . . . 0 ?
C79A C80A C81A C82A . . . . 0 ?
C80A C81A C82A C77A . . . . 0 ?
C78A C77A C82A C81A . . . . 0 ?
C76A C77A C82A C81A . . . . 177.1(6) ?
N2 C74B C75B C76B . . . . -134.8(15) ?
C74B C75B C76B C77B . . . . -177.2(11) ?
C75B C76B C77B C78B . . . . 13.1(17) ?
C75B C76B C77B C82B . . . . -166.0(14) ?
C82B C77B C78B C79B . . . . 0 ?
C76B C77B C78B C79B . . . . -179.1(9) ?
C77B C78B C79B C80B . . . . 0 ?
C78B C79B C80B C81B . . . . 0 ?
C79B C80B C81B C82B . . . . 0 ?
C80B C81B C82B C77B . . . . 0 ?
C78B C77B C82B C81B . . . . 0 ?
C76B C77B C82B C81B . . . . 179.2(8) ?
C10 C1 C2 C3 . . . . -2.2(4) ?
P1 C1 C2 C3 . . . . 176.7(2) ?
C1 C2 C3 C4 . . . . 3.0(4) ?
C2 C3 C4 C5 . . . . 178.3(2) ?
C2 C3 C4 C9 . . . . -0.9(4) ?
C3 C4 C5 C6 . . . . -178.6(3) ?
C9 C4 C5 C6 . . . . 0.6(4) ?
C4 C5 C6 C7 . . . . -1.1(5) ?
C5 C6 C7 C8 . . . . 0.7(5) ?
C6 C7 C8 C9 . . . . 0.2(5) ?
C7 C8 C9 C4 . . . . -0.7(4) ?
C7 C8 C9 C10 . . . . -179.2(3) ?
C5 C4 C9 C8 . . . . 0.3(4) ?
C3 C4 C9 C8 . . . . 179.5(2) ?
C5 C4 C9 C10 . . . . 178.9(2) ?
C3 C4 C9 C10 . . . . -1.9(3) ?
C2 C1 C10 N1 . . . . 179.1(2) ?
P1 C1 C10 N1 . . . . 0.2(3) ?
C2 C1 C10 C9 . . . . -0.7(3) ?
P1 C1 C10 C9 . . . . -179.59(17) ?
C8 C9 C10 C1 . . . . -178.9(2) ?
C4 C9 C10 C1 . . . . 2.7(3) ?
C8 C9 C10 N1 . . . . 1.4(4) ?
C4 C9 C10 N1 . . . . -177.1(2) ?
C16 C11 C12 C13 . . . . 0.2(4) ?
P1 C11 C12 C13 . . . . -177.9(2) ?
C11 C12 C13 C14 . . . . -1.5(5) ?
C12 C13 C14 C15 . . . . 1.5(5) ?
C13 C14 C15 C16 . . . . -0.1(6) ?
C14 C15 C16 C11 . . . . -1.3(5) ?
C12 C11 C16 C15 . . . . 1.2(5) ?
P1 C11 C16 C15 . . . . 179.4(3) ?
C22 C17 C18 C19 . . . . -1.1(4) ?
P1 C17 C18 C19 . . . . 169.0(2) ?
C17 C18 C19 C20 . . . . 0.5(4) ?
C18 C19 C20 C21 . . . . 0.6(4) ?
C19 C20 C21 C22 . . . . -1.1(4) ?
C18 C17 C22 C21 . . . . 0.6(4) ?
P1 C17 C22 C21 . . . . -169.2(2) ?
C20 C21 C22 C17 . . . . 0.5(4) ?
N1 C23 C24 C25 . . . . -179.7(2) ?
C28 C23 C24 C25 . . . . 58.8(3) ?
C29 C23 C24 C25 . . . . -57.7(3) ?
C23 C24 C25 C32 . . . . 59.2(3) ?
C23 C24 C25 C26 . . . . -60.3(3) ?
C32 C25 C26 C27 . . . . -60.0(3) ?
C24 C25 C26 C27 . . . . 60.0(3) ?
C25 C26 C27 C31 . . . . 60.6(3) ?
C25 C26 C27 C28 . . . . -60.4(3) ?
N1 C23 C28 C27 . . . . 176.4(2) ?
C29 C23 C28 C27 . . . . 57.2(3) ?
C24 C23 C28 C27 . . . . -59.3(3) ?
C31 C27 C28 C23 . . . . -59.7(3) ?
C26 C27 C28 C23 . . . . 61.4(3) ?
N1 C23 C29 C30 . . . . -176.9(2) ?
C28 C23 C29 C30 . . . . -57.7(3) ?
C24 C23 C29 C30 . . . . 58.4(3) ?
C23 C29 C30 C31 . . . . 59.7(3) ?
C23 C29 C30 C32 . . . . -60.0(3) ?
C28 C27 C31 C30 . . . . 60.4(3) ?
C26 C27 C31 C30 . . . . -60.4(3) ?
C32 C30 C31 C27 . . . . 59.3(3) ?
C29 C30 C31 C27 . . . . -59.9(3) ?
C26 C25 C32 C30 . . . . 59.9(3) ?
C24 C25 C32 C30 . . . . -59.8(3) ?
C31 C30 C32 C25 . . . . -59.5(3) ?
C29 C30 C32 C25 . . . . 59.7(3) ?
N1 C33 C34 C35 . . . . 138.6(3) ?
C33 C34 C35 C36 . . . . 179.1(3) ?
C34 C35 C36 C41 . . . . 6.5(5) ?
C34 C35 C36 C37 . . . . -177.1(3) ?
C41 C36 C37 C38 . . . . 0.7(5) ?
C35 C36 C37 C38 . . . . -176.0(3) ?
C36 C37 C38 C39 . . . . -0.1(6) ?
C37 C38 C39 C40 . . . . -0.5(7) ?
C38 C39 C40 C41 . . . . 0.3(6) ?
C39 C40 C41 C36 . . . . 0.3(5) ?
C37 C36 C41 C40 . . . . -0.8(5) ?
C35 C36 C41 C40 . . . . 175.6(3) ?
C51 C42 C43 C44 . . . . -0.9(4) ?
P2 C42 C43 C44 . . . . 178.8(2) ?
C42 C43 C44 C45 . . . . 2.3(5) ?
C43 C44 C45 C46 . . . . 179.3(3) ?
C43 C44 C45 C50 . . . . -0.4(4) ?
C44 C45 C46 C47 . . . . -178.6(3) ?
C50 C45 C46 C47 . . . . 1.1(4) ?
C45 C46 C47 C48 . . . . 0.5(5) ?
C46 C47 C48 C49 . . . . -1.3(5) ?
C47 C48 C49 C50 . . . . 0.5(5) ?
C48 C49 C50 C45 . . . . 1.1(4) ?
C48 C49 C50 C51 . . . . -178.2(3) ?
C44 C45 C50 C49 . . . . 177.9(3) ?
C46 C45 C50 C49 . . . . -1.9(4) ?
C44 C45 C50 C51 . . . . -2.8(4) ?
C46 C45 C50 C51 . . . . 177.5(2) ?
C43 C42 C51 N2 . . . . 178.4(2) ?
P2 C42 C51 N2 . . . . -1.3(3) ?
C43 C42 C51 C50 . . . . -2.3(4) ?
P2 C42 C51 C50 . . . . 177.98(18) ?
C49 C50 C51 C42 . . . . -176.6(3) ?
C45 C50 C51 C42 . . . . 4.1(4) ?
C49 C50 C51 N2 . . . . 2.8(4) ?
C45 C50 C51 N2 . . . . -176.6(2) ?
C57 C52 C53 C54 . . . . -1.7(4) ?
P2 C52 C53 C54 . . . . 179.7(2) ?
C52 C53 C54 C55 . . . . 0.6(4) ?
C53 C54 C55 C56 . . . . 0.2(5) ?
C54 C55 C56 C57 . . . . 0.2(5) ?
C55 C56 C57 C52 . . . . -1.4(5) ?
C53 C52 C57 C56 . . . . 2.1(4) ?
P2 C52 C57 C56 . . . . -179.2(3) ?
C63 C58 C59 C60 . . . . 0.1(4) ?
P2 C58 C59 C60 . . . . -173.4(2) ?
C58 C59 C60 C61 . . . . -0.1(5) ?
C59 C60 C61 C62 . . . . -0.1(5) ?
C60 C61 C62 C63 . . . . 0.1(5) ?
C61 C62 C63 C58 . . . . -0.1(5) ?
C59 C58 C63 C62 . . . . -0.1(4) ?
P2 C58 C63 C62 . . . . 173.7(2) ?
N2 C64 C65 C66 . . . . -179.7(3) ?
C69 C64 C65 C66 . . . . 57.8(4) ?
C70 C64 C65 C66 . . . . -58.1(4) ?
C64 C65 C66 C72 . . . . 59.9(4) ?
C64 C65 C66 C67 . . . . -60.4(4) ?
C72 C66 C67 C68 . . . . -58.4(3) ?
C65 C66 C67 C68 . . . . 61.9(4) ?
C66 C67 C68 C73 . . . . 59.1(4) ?
C66 C67 C68 C69 . . . . -62.1(4) ?
N2 C64 C69 C68 . . . . -179.8(3) ?
C65 C64 C69 C68 . . . . -57.1(4) ?
C70 C64 C69 C68 . . . . 59.3(4) ?
C73 C68 C69 C64 . . . . -61.3(4) ?
C67 C68 C69 C64 . . . . 60.2(4) ?
N2 C64 C70 C71 . . . . -179.7(2) ?
C69 C64 C70 C71 . . . . -58.9(3) ?
C65 C64 C70 C71 . . . . 58.4(3) ?
C64 C70 C71 C73 . . . . 59.9(4) ?
C64 C70 C71 C72 . . . . -60.2(4) ?
C67 C66 C72 C71 . . . . 59.1(4) ?
C65 C66 C72 C71 . . . . -60.3(4) ?
C73 C71 C72 C66 . . . . -59.7(4) ?
C70 C71 C72 C66 . . . . 60.4(4) ?
C67 C68 C73 C71 . . . . -60.7(4) ?
C69 C68 C73 C71 . . . . 60.4(4) ?
C72 C71 C73 C68 . . . . 60.3(4) ?
C70 C71 C73 C68 . . . . -59.7(4) ?
C1 C10 N1 C33 . . . . 108.6(3) ?
C9 C10 N1 C33 . . . . -71.7(3) ?
C1 C10 N1 C23 . . . . -92.6(3) ?
C9 C10 N1 C23 . . . . 87.2(3) ?
C34 C33 N1 C10 . . . . -61.1(3) ?
C34 C33 N1 C23 . . . . 139.2(2) ?
C28 C23 N1 C10 . . . . 14.5(3) ?
C29 C23 N1 C10 . . . . 132.8(2) ?
C24 C23 N1 C10 . . . . -105.9(2) ?
C28 C23 N1 C33 . . . . 173.3(2) ?
C29 C23 N1 C33 . . . . -68.4(3) ?
C24 C23 N1 C33 . . . . 52.8(3) ?
C75A C74A N2 C51 . . . . -47.1(10) ?
C75A C74A N2 C64 . . . . 147.1(6) ?
C75A C74A N2 C74B . . . . 66.9(10) ?
C42 C51 N2 C74A . . . . 101.2(5) ?
C50 C51 N2 C74A . . . . -78.1(5) ?
C42 C51 N2 C64 . . . . -92.9(3) ?
C50 C51 N2 C64 . . . . 87.8(3) ?
C42 C51 N2 C74B . . . . 63.9(6) ?
C50 C51 N2 C74B . . . . -115.4(5) ?
C69 C64 N2 C74A . . . . 163.2(6) ?
C65 C64 N2 C74A . . . . 41.7(6) ?
C70 C64 N2 C74A . . . . -78.2(6) ?
C69 C64 N2 C51 . . . . -1.8(4) ?
C65 C64 N2 C51 . . . . -123.2(3) ?
C70 C64 N2 C51 . . . . 116.8(3) ?
C69 C64 N2 C74B . . . . -161.2(5) ?
C65 C64 N2 C74B . . . . 77.3(5) ?
C70 C64 N2 C74B . . . . -42.7(5) ?
C75B C74B N2 C74A . . . . -50.8(14) ?
C75B C74B N2 C51 . . . . 34.1(15) ?
C75B C74B N2 C64 . . . . -167.0(13) ?
C10 C1 P1 C17 . . . . -145.3(2) ?
C2 C1 P1 C17 . . . . 35.8(2) ?
C10 C1 P1 C11 . . . . 109.8(2) ?
C2 C1 P1 C11 . . . . -69.1(2) ?
C22 C17 P1 C1 . . . . -136.0(2) ?
C18 C17 P1 C1 . . . . 54.3(2) ?
C22 C17 P1 C11 . . . . -29.8(2) ?
C18 C17 P1 C11 . . . . 160.5(2) ?
C12 C11 P1 C1 . . . . 17.9(3) ?
C16 C11 P1 C1 . . . . -160.2(2) ?
C12 C11 P1 C17 . . . . -87.3(3) ?
C16 C11 P1 C17 . . . . 94.6(2) ?
C51 C42 P2 C52 . . . . 110.4(2) ?
C43 C42 P2 C52 . . . . -69.3(2) ?
C51 C42 P2 C58 . . . . -144.7(2) ?
C43 C42 P2 C58 . . . . 35.6(2) ?
C53 C52 P2 C42 . . . . 22.2(2) ?
C57 C52 P2 C42 . . . . -156.4(2) ?
C53 C52 P2 C58 . . . . -81.9(2) ?
C57 C52 P2 C58 . . . . 99.5(2) ?
C59 C58 P2 C42 . . . . -133.9(2) ?
C63 C58 P2 C42 . . . . 52.7(2) ?
C59 C58 P2 C52 . . . . -28.9(3) ?
C63 C58 P2 C52 . . . . 157.7(2) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1486811'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 N P'
_chemical_formula_iupac          ?
_chemical_formula_weight         579.72
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5997(3)
_cell_length_b                   14.5202(4)
_cell_length_c                   21.0270(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3236.26(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      4.2051
_cell_measurement_theta_max      72.2854
_cell_measurement_temperature    173

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240

_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173

_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            28871
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         73.057
_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             6281
_reflns_number_gt                6134
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1041
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         6281
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+0.4148P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.29377(19) 0.57648(13) 0.81651(9) 0.0237(4) Uani d . . . 1 . .
C C2 0.20613(19) 0.57763(13) 0.76426(10) 0.0259(4) Uani d . . . 1 . .
C C3 0.0775(2) 0.55255(15) 0.77165(10) 0.0300(4) Uani d . . . 1 . .
H H3 0.0469 0.5362 0.8126 0.036 Uiso calc U . R 1 . .
C C4 -0.0033(2) 0.55158(17) 0.72071(11) 0.0365(5) Uani d . . . 1 . .
H H4 -0.0891 0.5346 0.7266 0.044 Uiso calc U . R 1 . .
C C5 0.0404(3) 0.57557(17) 0.65979(11) 0.0413(6) Uani d . . . 1 . .
H H5 -0.0157 0.5736 0.6246 0.05 Uiso calc U . R 1 . .
C C6 0.1622(3) 0.60160(17) 0.65101(11) 0.0402(5) Uani d . . . 1 . .
H H6 0.1903 0.6181 0.6097 0.048 Uiso calc U . R 1 . .
C C7 0.2482(2) 0.60449(15) 0.70281(10) 0.0311(4) Uani d . . . 1 . .
C C8 0.3749(2) 0.63399(17) 0.69486(11) 0.0373(5) Uani d . . . 1 . .
H H8 0.4037 0.6528 0.6541 0.045 Uiso calc U . R 1 . .
C C9 0.4554(2) 0.63552(16) 0.74513(11) 0.0348(5) Uani d . . . 1 . .
H H9 0.5391 0.6571 0.7391 0.042 Uiso calc U . R 1 . .
C C10 0.41746(19) 0.60559(14) 0.80652(9) 0.0270(4) Uani d . . . 1 . .
C C11 0.25474(18) 0.45018(13) 0.89788(9) 0.0221(4) Uani d . . . 1 . .
C C12 0.3421(2) 0.43611(15) 0.95596(10) 0.0277(4) Uani d . . . 1 . .
H H12A 0.4285 0.4568 0.9453 0.033 Uiso calc U . R 1 . .
H H12B 0.3113 0.4738 0.992 0.033 Uiso calc U . R 1 . .
C C13 0.3448(2) 0.33375(16) 0.97544(11) 0.0333(5) Uani d . . . 1 . .
H H13 0.4017 0.326 1.013 0.04 Uiso calc U . R 1 . .
C C14 0.3027(2) 0.39000(14) 0.84306(10) 0.0305(4) Uani d . . . 1 . .
H H14A 0.3883 0.4105 0.8305 0.037 Uiso calc U . R 1 . .
H H14B 0.2463 0.3971 0.8059 0.037 Uiso calc U . R 1 . .
C C15 0.3071(3) 0.28828(16) 0.86298(11) 0.0398(5) Uani d . . . 1 . .
H H15 0.3393 0.2504 0.8267 0.048 Uiso calc U . R 1 . .
C C16 0.3952(3) 0.27670(17) 0.92025(13) 0.0409(5) Uani d . . . 1 . .
H H16A 0.3995 0.211 0.9326 0.049 Uiso calc U . R 1 . .
H H16B 0.4813 0.2975 0.909 0.049 Uiso calc U . R 1 . .
C C17 0.1220(2) 0.41605(16) 0.91627(11) 0.0327(5) Uani d . . . 1 . .
H H17A 0.0894 0.4533 0.9521 0.039 Uiso calc U . R 1 . .
H H17B 0.064 0.4241 0.8798 0.039 Uiso calc U . R 1 . .
C C18 0.1254(2) 0.31384(17) 0.93560(13) 0.0404(6) Uani d . . . 1 . .
H H18 0.0383 0.293 0.9468 0.048 Uiso calc U . R 1 . .
C C19 0.2116(2) 0.30222(18) 0.99314(12) 0.0412(6) Uani d . . . 1 . .
H H19A 0.2132 0.2368 1.0064 0.049 Uiso calc U . R 1 . .
H H19B 0.1795 0.3394 1.0291 0.049 Uiso calc U . R 1 . .
C C20 0.1752(3) 0.25630(17) 0.88041(14) 0.0488(7) Uani d . . . 1 . .
H H20A 0.1773 0.1905 0.8927 0.059 Uiso calc U . R 1 . .
H H20B 0.1186 0.2629 0.8432 0.059 Uiso calc U . R 1 . .
C C21 0.22720(19) 0.62137(14) 0.92342(10) 0.0275(4) Uani d . . . 1 . .
H H21A 0.3066 0.656 0.9299 0.033 Uiso calc U . R 1 . .
H H21B 0.2036 0.5933 0.9646 0.033 Uiso calc U . R 1 . .
C C22 0.1239(2) 0.68852(15) 0.90330(11) 0.0314(4) Uani d . . . 1 . .
H H22A 0.043 0.6548 0.8999 0.038 Uiso calc U . R 1 . .
H H22B 0.1444 0.7133 0.8607 0.038 Uiso calc U . R 1 . .
C C23 0.1075(2) 0.76906(16) 0.94984(12) 0.0363(5) Uani d . . . 1 . .
H H23A 0.0241 0.7978 0.9425 0.044 Uiso calc U . R 1 . .
H H23B 0.1085 0.7448 0.9938 0.044 Uiso calc U . R 1 . .
C C24 0.2078(2) 0.84173(15) 0.94371(11) 0.0333(5) Uani d . . . 1 . .
C C25 0.2022(3) 0.9058(2) 0.89474(15) 0.0514(6) Uani d . . . 1 . .
H H25 0.1345 0.903 0.8652 0.062 Uiso calc U . R 1 . .
C C26 0.2929(3) 0.9738(2) 0.88796(17) 0.0608(8) Uani d . . . 1 . .
H H26 0.2869 1.0169 0.8541 0.073 Uiso calc U . R 1 . .
C C27 0.3917(3) 0.97878(19) 0.93038(17) 0.0528(7) Uani d . . . 1 . .
H H27 0.454 1.0254 0.9262 0.063 Uiso calc U . R 1 . .
C C28 0.3989(3) 0.91553(19) 0.97866(16) 0.0511(7) Uani d . . . 1 . .
H H28 0.4672 0.9184 1.0079 0.061 Uiso calc U . R 1 . .
C C29 0.3088(3) 0.84794(17) 0.98548(13) 0.0422(5) Uani d . . . 1 . .
H H29 0.3159 0.8049 1.0193 0.051 Uiso calc U . R 1 . .
C C30 0.6376(2) 0.69654(15) 0.85015(10) 0.0306(4) Uani d . . . 1 . .
C C31 0.5924(3) 0.78592(18) 0.85910(13) 0.0446(6) Uani d . . . 1 . .
H H31 0.5088 0.7949 0.8741 0.054 Uiso calc U . R 1 . .
C C32 0.6671(3) 0.86124(19) 0.84662(16) 0.0550(7) Uani d . . . 1 . .
H H32 0.6345 0.9216 0.8526 0.066 Uiso calc U . R 1 . .
C C33 0.7897(3) 0.84923(19) 0.82543(13) 0.0456(6) Uani d . . . 1 . .
H H33 0.8418 0.9011 0.8172 0.055 Uiso calc U . R 1 . .
C C34 0.8355(2) 0.76133(19) 0.81639(13) 0.0423(6) Uani d . . . 1 . .
H H34 0.9194 0.7528 0.8016 0.051 Uiso calc U . R 1 . .
C C35 0.7605(2) 0.68539(17) 0.82865(12) 0.0381(5) Uani d . . . 1 . .
H H35 0.7933 0.6252 0.8223 0.046 Uiso calc U . R 1 . .
C C36 0.62845(14) 0.50071(9) 0.85264(8) 0.0353(5) Uani d . . G 1 . .
C C37 0.70625(16) 0.47072(12) 0.90166(7) 0.0477(6) Uani d . . G 1 . .
H H37 0.7045 0.501 0.9417 0.057 Uiso calc U . R 1 . .
C C38 0.78665(16) 0.39636(13) 0.89211(10) 0.0595(8) Uani d . . G 1 . .
H H38 0.8398 0.3759 0.9256 0.071 Uiso calc U . R 1 . .
C C39 0.78923(17) 0.35200(11) 0.83355(12) 0.0686(11) Uani d . . G 1 . .
H H39 0.8442 0.3012 0.827 0.082 Uiso calc U . R 1 . .
C C40 0.71143(19) 0.38199(12) 0.78453(9) 0.0630(9) Uani d . . G 1 . .
H H40 0.7132 0.3517 0.7445 0.076 Uiso calc U . R 1 . .
C C41 0.63104(16) 0.45635(12) 0.79408(7) 0.0457(6) Uani d . . G 1 . .
H H41 0.5779 0.4768 0.7606 0.055 Uiso calc U . R 1 . .
N N1 0.24945(16) 0.54802(11) 0.87717(8) 0.0243(3) Uani d . . . 1 . .
P P1 0.53142(5) 0.60196(4) 0.87274(3) 0.02969(15) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.393(3) ?
C1 N1 . 1.421(3) ?
C1 C2 . 1.439(3) ?
C2 C3 . 1.420(3) ?
C2 C7 . 1.421(3) ?
C3 C4 . 1.372(3) ?
C4 C5 . 1.406(4) ?
C5 C6 . 1.358(4) ?
C6 C7 . 1.421(3) ?
C7 C8 . 1.420(3) ?
C8 C9 . 1.358(4) ?
C9 C10 . 1.420(3) ?
C10 P1 . 1.844(2) ?
C11 N1 . 1.487(2) ?
C11 C14 . 1.533(3) ?
C11 C17 . 1.541(3) ?
C11 C12 . 1.546(3) ?
C12 C13 . 1.542(3) ?
C13 C16 . 1.522(3) ?
C13 C19 . 1.531(3) ?
C14 C15 . 1.536(3) ?
C15 C20 . 1.518(4) ?
C15 C16 . 1.533(4) ?
C17 C18 . 1.539(3) ?
C18 C20 . 1.525(4) ?
C18 C19 . 1.526(3) ?
C21 N1 . 1.461(3) ?
C21 C22 . 1.526(3) ?
C22 C23 . 1.535(3) ?
C23 C24 . 1.503(3) ?
C24 C29 . 1.388(3) ?
C24 C25 . 1.389(4) ?
C25 C26 . 1.385(4) ?
C26 C27 . 1.378(5) ?
C27 C28 . 1.371(5) ?
C28 C29 . 1.377(4) ?
C30 C35 . 1.388(3) ?
C30 C31 . 1.396(3) ?
C30 P1 . 1.838(2) ?
C31 C32 . 1.375(4) ?
C32 C33 . 1.385(5) ?
C33 C34 . 1.379(4) ?
C34 C35 . 1.384(3) ?
C36 C37 . 1.39 ?
C36 C41 . 1.39 ?
C36 P1 . 1.8433(13) ?
C37 C38 . 1.39 ?
C38 C39 . 1.39 ?
C39 C40 . 1.39 ?
C40 C41 . 1.39 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 N1 . . 122.33(18) ?
C10 C1 C2 . . 119.26(18) ?
N1 C1 C2 . . 118.39(17) ?
C3 C2 C7 . . 118.09(19) ?
C3 C2 C1 . . 122.24(19) ?
C7 C2 C1 . . 119.67(19) ?
C4 C3 C2 . . 121.1(2) ?
C3 C4 C5 . . 120.2(2) ?
C6 C5 C4 . . 120.4(2) ?
C5 C6 C7 . . 120.9(2) ?
C8 C7 C6 . . 121.7(2) ?
C8 C7 C2 . . 119.1(2) ?
C6 C7 C2 . . 119.2(2) ?
C9 C8 C7 . . 120.5(2) ?
C8 C9 C10 . . 121.6(2) ?
C1 C10 C9 . . 119.75(19) ?
C1 C10 P1 . . 119.59(15) ?
C9 C10 P1 . . 120.64(16) ?
N1 C11 C14 . . 109.68(15) ?
N1 C11 C17 . . 110.26(15) ?
C14 C11 C17 . . 107.97(17) ?
N1 C11 C12 . . 112.34(16) ?
C14 C11 C12 . . 108.66(16) ?
C17 C11 C12 . . 107.81(16) ?
C13 C12 C11 . . 110.40(17) ?
C16 C13 C19 . . 110.3(2) ?
C16 C13 C12 . . 109.18(18) ?
C19 C13 C12 . . 109.59(19) ?
C11 C14 C15 . . 110.67(17) ?
C20 C15 C16 . . 109.7(2) ?
C20 C15 C14 . . 109.4(2) ?
C16 C15 C14 . . 109.76(19) ?
C13 C16 C15 . . 109.00(19) ?
C18 C17 C11 . . 110.79(18) ?
C20 C18 C19 . . 109.6(2) ?
C20 C18 C17 . . 109.6(2) ?
C19 C18 C17 . . 109.3(2) ?
C18 C19 C13 . . 109.08(18) ?
C15 C20 C18 . . 109.6(2) ?
N1 C21 C22 . . 113.39(17) ?
C21 C22 C23 . . 113.03(19) ?
C24 C23 C22 . . 113.60(19) ?
C29 C24 C25 . . 117.3(2) ?
C29 C24 C23 . . 122.5(2) ?
C25 C24 C23 . . 120.2(2) ?
C26 C25 C24 . . 121.6(3) ?
C27 C26 C25 . . 119.9(3) ?
C28 C27 C26 . . 119.1(3) ?
C27 C28 C29 . . 121.1(3) ?
C28 C29 C24 . . 121.0(2) ?
C35 C30 C31 . . 118.3(2) ?
C35 C30 P1 . . 124.85(18) ?
C31 C30 P1 . . 116.74(18) ?
C32 C31 C30 . . 121.1(2) ?
C31 C32 C33 . . 120.1(3) ?
C34 C33 C32 . . 119.4(2) ?
C33 C34 C35 . . 120.6(2) ?
C34 C35 C30 . . 120.5(2) ?
C37 C36 C41 . . 120.0 ?
C37 C36 P1 . . 114.26(10) ?
C41 C36 P1 . . 125.71(10) ?
C36 C37 C38 . . 120.0 ?
C39 C38 C37 . . 120.0 ?
C40 C39 C38 . . 120.0 ?
C39 C40 C41 . . 120.0 ?
C40 C41 C36 . . 120.0 ?
C1 N1 C21 . . 116.03(16) ?
C1 N1 C11 . . 121.89(15) ?
C21 N1 C11 . . 120.50(16) ?
C30 P1 C36 . . 101.25(9) ?
C30 P1 C10 . . 100.64(9) ?
C36 P1 C10 . . 102.43(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . -177.35(18) ?
N1 C1 C2 C3 . . . . 0.8(3) ?
C10 C1 C2 C7 . . . . 2.7(3) ?
N1 C1 C2 C7 . . . . -179.08(17) ?
C7 C2 C3 C4 . . . . 1.9(3) ?
C1 C2 C3 C4 . . . . -178.03(19) ?
C2 C3 C4 C5 . . . . 0.0(3) ?
C3 C4 C5 C6 . . . . -1.3(4) ?
C4 C5 C6 C7 . . . . 0.5(4) ?
C5 C6 C7 C8 . . . . -178.2(2) ?
C5 C6 C7 C2 . . . . 1.5(3) ?
C3 C2 C7 C8 . . . . 177.09(19) ?
C1 C2 C7 C8 . . . . -3.0(3) ?
C3 C2 C7 C6 . . . . -2.6(3) ?
C1 C2 C7 C6 . . . . 177.32(19) ?
C6 C7 C8 C9 . . . . -179.6(2) ?
C2 C7 C8 C9 . . . . 0.8(3) ?
C7 C8 C9 C10 . . . . 1.8(4) ?
N1 C1 C10 C9 . . . . -178.36(19) ?
C2 C1 C10 C9 . . . . -0.3(3) ?
N1 C1 C10 P1 . . . . 3.2(3) ?
C2 C1 C10 P1 . . . . -178.66(15) ?
C8 C9 C10 C1 . . . . -2.0(3) ?
C8 C9 C10 P1 . . . . 176.34(18) ?
N1 C11 C12 C13 . . . . -179.78(16) ?
C14 C11 C12 C13 . . . . -58.2(2) ?
C17 C11 C12 C13 . . . . 58.5(2) ?
C11 C12 C13 C16 . . . . 60.6(2) ?
C11 C12 C13 C19 . . . . -60.3(2) ?
N1 C11 C14 C15 . . . . -179.13(18) ?
C17 C11 C14 C15 . . . . -59.0(2) ?
C12 C11 C14 C15 . . . . 57.7(2) ?
C11 C14 C15 C20 . . . . 60.8(3) ?
C11 C14 C15 C16 . . . . -59.6(3) ?
C19 C13 C16 C15 . . . . 59.4(2) ?
C12 C13 C16 C15 . . . . -61.0(3) ?
C20 C15 C16 C13 . . . . -59.6(3) ?
C14 C15 C16 C13 . . . . 60.7(3) ?
N1 C11 C17 C18 . . . . 178.04(17) ?
C14 C11 C17 C18 . . . . 58.2(2) ?
C12 C11 C17 C18 . . . . -59.0(2) ?
C11 C17 C18 C20 . . . . -59.2(3) ?
C11 C17 C18 C19 . . . . 60.9(3) ?
C20 C18 C19 C13 . . . . 59.6(3) ?
C17 C18 C19 C13 . . . . -60.5(3) ?
C16 C13 C19 C18 . . . . -59.7(2) ?
C12 C13 C19 C18 . . . . 60.5(3) ?
C16 C15 C20 C18 . . . . 60.3(3) ?
C14 C15 C20 C18 . . . . -60.2(3) ?
C19 C18 C20 C15 . . . . -60.4(2) ?
C17 C18 C20 C15 . . . . 59.6(3) ?
N1 C21 C22 C23 . . . . -175.96(18) ?
C21 C22 C23 C24 . . . . 76.8(3) ?
C22 C23 C24 C29 . . . . -101.3(3) ?
C22 C23 C24 C25 . . . . 78.4(3) ?
C29 C24 C25 C26 . . . . -0.5(4) ?
C23 C24 C25 C26 . . . . 179.8(3) ?
C24 C25 C26 C27 . . . . 0.1(5) ?
C25 C26 C27 C28 . . . . 0.4(5) ?
C26 C27 C28 C29 . . . . -0.4(5) ?
C27 C28 C29 C24 . . . . 0.0(4) ?
C25 C24 C29 C28 . . . . 0.5(4) ?
C23 C24 C29 C28 . . . . -179.8(2) ?
C35 C30 C31 C32 . . . . 0.4(4) ?
P1 C30 C31 C32 . . . . 176.7(2) ?
C30 C31 C32 C33 . . . . -0.7(5) ?
C31 C32 C33 C34 . . . . 0.7(5) ?
C32 C33 C34 C35 . . . . -0.4(4) ?
C33 C34 C35 C30 . . . . 0.1(4) ?
C31 C30 C35 C34 . . . . -0.1(4) ?
P1 C30 C35 C34 . . . . -176.15(19) ?
C41 C36 C37 C38 . . . . 0 ?
P1 C36 C37 C38 . . . . -178.35(12) ?
C36 C37 C38 C39 . . . . 0 ?
C37 C38 C39 C40 . . . . 0 ?
C38 C39 C40 C41 . . . . 0 ?
C39 C40 C41 C36 . . . . 0 ?
C37 C36 C41 C40 . . . . 0 ?
P1 C36 C41 C40 . . . . 178.15(13) ?
C10 C1 N1 C21 . . . . 74.5(2) ?
C2 C1 N1 C21 . . . . -103.7(2) ?
C10 C1 N1 C11 . . . . -91.3(2) ?
C2 C1 N1 C11 . . . . 90.6(2) ?
C22 C21 N1 C1 . . . . 63.2(2) ?
C22 C21 N1 C11 . . . . -130.83(18) ?
C14 C11 N1 C1 . . . . -4.6(2) ?
C17 C11 N1 C1 . . . . -123.35(19) ?
C12 C11 N1 C1 . . . . 116.37(19) ?
C14 C11 N1 C21 . . . . -169.68(18) ?
C17 C11 N1 C21 . . . . 71.5(2) ?
C12 C11 N1 C21 . . . . -48.7(2) ?
C35 C30 P1 C36 . . . . -4.2(2) ?
C31 C30 P1 C36 . . . . 179.74(19) ?
C35 C30 P1 C10 . . . . -109.3(2) ?
C31 C30 P1 C10 . . . . 74.6(2) ?
C37 C36 P1 C30 . . . . 88.86(11) ?
C41 C36 P1 C30 . . . . -89.38(12) ?
C37 C36 P1 C10 . . . . -167.45(10) ?
C41 C36 P1 C10 . . . . 14.30(13) ?
C1 C10 P1 C30 . . . . -151.43(17) ?
C9 C10 P1 C30 . . . . 30.2(2) ?
C1 C10 P1 C36 . . . . 104.41(17) ?
C9 C10 P1 C36 . . . . -73.98(19) ?

